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 3lzg_1_C DATA FIRST_RESID 11 DATA SEQUENCE DTLCIGYHAN NSTDTVDTVL EKNVTVTHSV NLLEDKHNGK LcKLGVAPLH DATA SEQUENCE LGKcNIAGWI LGNPEcESLS TASWSYIVEP SSDNGTcYPG DFIDYEELRE DATA SEQUENCE QLSSVERFEI FPKTSSWPNH DSKGVTAAcP HAGAKSFYKN LIWLVKKGNS DATA SEQUENCE YPKLSKSYIN DKGKEVLVLW GIHHPSTSAD QQSLYQNADT YVFVGSSRYS DATA SEQUENCE KKFKPEIAIR PKVRDQEGRM NYYWTLVEPG DKITFEATGN LVVPRYAFAM DATA SEQUENCE ERNAGGIIIS DTPVHDcNTT cQTPKGAINT SLPFQNIHPI TIGKcPKYVK DATA SEQUENCE STKLRLATGL RNIPS 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 11 D HA 0.000 nan 4.640 nan 0.000 0.175 11 D C 0.000 176.300 176.300 -0.000 0.000 2.045 11 D CA 0.000 54.000 54.000 -0.001 0.000 0.868 11 D CB 0.000 40.800 40.800 -0.000 0.000 0.688 12 T N -0.851 113.702 114.554 -0.001 0.000 2.912 12 T HA 0.740 5.090 4.350 0.001 0.000 0.299 12 T C -1.344 173.356 174.700 -0.000 0.000 1.052 12 T CA -0.831 61.269 62.100 -0.001 0.000 0.996 12 T CB 1.703 70.569 68.868 -0.002 0.000 1.070 12 T HN 0.214 nan 8.240 nan 0.000 0.465 13 L N 2.204 123.427 121.223 0.001 0.000 2.381 13 L HA 0.781 5.121 4.340 0.001 0.000 0.274 13 L C -0.847 176.024 176.870 0.003 0.000 0.988 13 L CA -0.364 54.477 54.840 0.002 0.000 0.824 13 L CB 1.087 43.148 42.059 0.004 0.000 1.263 13 L HN 1.089 nan 8.230 nan 0.000 0.410 14 C N 4.096 123.397 119.300 0.001 0.000 2.407 14 C HA 0.732 5.193 4.460 0.001 0.000 0.366 14 C C -0.070 174.924 174.990 0.007 0.000 1.213 14 C CA -0.769 58.249 59.018 0.001 0.000 2.011 14 C CB 1.416 29.151 27.740 -0.009 0.000 2.306 14 C HN 0.713 nan 8.230 nan 0.000 0.527 15 I N 0.952 121.530 120.570 0.014 0.000 2.569 15 I HA 0.795 4.966 4.170 0.001 0.000 0.296 15 I C 0.487 176.621 176.117 0.028 0.000 1.028 15 I CA 0.607 61.926 61.300 0.031 0.000 1.082 15 I CB 1.823 39.849 38.000 0.044 0.000 1.264 15 I HN 0.932 nan 8.210 nan 0.000 0.429 16 G N 3.492 112.317 108.800 0.041 0.000 2.495 16 G HA2 0.545 4.505 3.960 0.001 0.000 0.294 16 G HA3 0.545 4.505 3.960 0.001 0.000 0.294 16 G C -2.081 172.860 174.900 0.068 0.000 1.397 16 G CA -0.617 44.471 45.100 -0.019 0.000 0.790 16 G HN 0.482 nan 8.290 nan 0.000 0.486 17 Y N -1.617 118.708 120.300 0.042 0.000 2.633 17 Y HA 0.817 5.368 4.550 0.001 0.000 0.339 17 Y C 0.013 175.970 175.900 0.095 0.000 1.045 17 Y CA -1.626 56.515 58.100 0.070 0.000 1.098 17 Y CB 0.843 39.339 38.460 0.060 0.000 1.296 17 Y HN 0.800 nan 8.280 nan 0.000 0.494 18 H N 1.011 120.193 119.070 0.186 0.000 2.732 18 H HA 0.637 5.193 4.556 0.001 0.000 0.351 18 H C -1.072 174.330 175.328 0.123 0.000 1.090 18 H CA 0.334 56.453 56.048 0.118 0.000 1.431 18 H CB 0.677 30.527 29.762 0.147 0.000 1.447 18 H HN 0.995 nan 8.280 nan 0.000 0.582 19 A N 4.722 127.182 122.820 -0.600 0.000 2.449 19 A HA 0.510 4.830 4.320 0.001 0.000 0.302 19 A C -1.003 176.203 177.584 -0.631 0.000 1.048 19 A CA -0.636 51.125 52.037 -0.461 0.000 0.708 19 A CB 1.225 20.096 19.000 -0.215 0.000 1.274 19 A HN 0.979 nan 8.150 nan 0.000 0.410 20 N N 0.449 118.920 118.700 -0.380 0.000 3.387 20 N HA 0.276 5.016 4.740 0.001 0.000 0.322 20 N C -0.001 175.442 175.510 -0.111 0.000 1.588 20 N CA -0.739 52.182 53.050 -0.216 0.000 0.778 20 N CB 0.301 38.730 38.487 -0.096 0.000 1.883 20 N HN 0.286 nan 8.380 nan 0.000 0.628 21 N N -0.814 117.849 118.700 -0.063 0.000 2.521 21 N HA 0.045 4.786 4.740 0.001 0.000 0.188 21 N C -0.531 174.953 175.510 -0.044 0.000 1.146 21 N CA 0.184 53.210 53.050 -0.041 0.000 0.893 21 N CB -0.217 38.260 38.487 -0.018 0.000 0.975 21 N HN 0.509 nan 8.380 nan 0.000 0.451 22 S N -1.020 114.640 115.700 -0.066 0.000 2.549 22 S HA 0.043 4.514 4.470 0.001 0.000 0.283 22 S C 1.084 175.655 174.600 -0.048 0.000 1.320 22 S CA 0.135 58.296 58.200 -0.065 0.000 1.058 22 S CB 0.762 63.897 63.200 -0.108 0.000 0.882 22 S HN 0.324 nan 8.310 nan 0.000 0.498 23 T N 2.356 116.890 114.554 -0.033 0.000 3.010 23 T HA 0.121 4.471 4.350 0.001 0.000 0.257 23 T C -0.222 174.467 174.700 -0.019 0.000 1.020 23 T CA -0.140 61.946 62.100 -0.023 0.000 0.938 23 T CB -0.319 68.538 68.868 -0.018 0.000 1.049 23 T HN 0.844 nan 8.240 nan 0.000 0.522 24 D N 2.290 122.679 120.400 -0.019 0.000 2.425 24 D HA 0.275 4.916 4.640 0.001 0.000 0.247 24 D C 0.321 176.616 176.300 -0.009 0.000 1.147 24 D CA -0.172 53.822 54.000 -0.011 0.000 0.879 24 D CB 0.654 41.451 40.800 -0.005 0.000 1.179 24 D HN 0.234 nan 8.370 nan 0.000 0.456 25 T N -0.685 113.866 114.554 -0.005 0.000 2.888 25 T HA 0.602 4.953 4.350 0.001 0.000 0.284 25 T C 0.071 174.771 174.700 -0.001 0.000 1.017 25 T CA -0.848 61.249 62.100 -0.004 0.000 1.022 25 T CB 1.312 70.176 68.868 -0.006 0.000 1.013 25 T HN 0.659 nan 8.240 nan 0.000 0.465 26 V N -0.623 119.291 119.914 0.000 0.000 3.113 26 V HA 0.846 4.966 4.120 0.001 0.000 0.316 26 V C -1.375 174.717 176.094 -0.003 0.000 1.125 26 V CA -1.130 61.171 62.300 0.001 0.000 1.026 26 V CB 1.861 33.688 31.823 0.007 0.000 1.080 26 V HN 0.914 nan 8.190 nan 0.000 0.444 27 D N 1.285 121.681 120.400 -0.006 0.000 2.375 27 D HA 0.678 5.318 4.640 0.001 0.000 0.247 27 D C 0.123 176.418 176.300 -0.009 0.000 1.061 27 D CA -0.013 53.981 54.000 -0.010 0.000 0.834 27 D CB 2.002 42.793 40.800 -0.015 0.000 1.247 27 D HN 1.118 nan 8.370 nan 0.000 0.489 28 T N -2.110 112.438 114.554 -0.009 0.000 2.919 28 T HA 0.313 4.664 4.350 0.001 0.000 0.282 28 T C 0.861 175.554 174.700 -0.012 0.000 1.020 28 T CA -0.730 61.364 62.100 -0.009 0.000 0.994 28 T CB 1.180 70.043 68.868 -0.009 0.000 1.180 28 T HN 0.076 nan 8.240 nan 0.000 0.566 29 V N 0.287 120.194 119.914 -0.011 0.000 2.548 29 V HA 0.113 4.234 4.120 0.001 0.000 0.249 29 V C 1.895 177.982 176.094 -0.012 0.000 1.055 29 V CA 1.406 63.699 62.300 -0.012 0.000 1.065 29 V CB -0.953 30.863 31.823 -0.012 0.000 0.681 29 V HN 0.769 nan 8.190 nan 0.000 0.462 30 L N -0.766 120.451 121.223 -0.011 0.000 2.463 30 L HA 0.348 4.689 4.340 0.001 0.000 0.219 30 L C 0.996 177.860 176.870 -0.010 0.000 1.088 30 L CA 0.400 55.234 54.840 -0.010 0.000 0.849 30 L CB 0.182 42.235 42.059 -0.010 0.000 1.012 30 L HN 0.280 nan 8.230 nan 0.000 0.468 31 E N 0.078 120.272 120.200 -0.010 0.000 2.263 31 E HA 0.187 4.538 4.350 0.001 0.000 0.268 31 E C -0.166 176.429 176.600 -0.010 0.000 0.884 31 E CA -0.290 56.105 56.400 -0.009 0.000 0.766 31 E CB 2.098 31.793 29.700 -0.009 0.000 1.196 31 E HN -0.012 nan 8.360 nan 0.000 0.416 32 K N 1.776 122.170 120.400 -0.010 0.000 1.967 32 K HA 0.041 4.362 4.320 0.001 0.000 0.212 32 K C 0.355 176.949 176.600 -0.009 0.000 1.044 32 K CA 0.792 57.072 56.287 -0.011 0.000 0.942 32 K CB 0.084 32.578 32.500 -0.011 0.000 0.726 32 K HN 0.374 nan 8.250 nan 0.000 0.440 33 N N 1.587 120.282 118.700 -0.008 0.000 2.678 33 N HA 0.128 4.869 4.740 0.001 0.000 0.231 33 N C -1.389 174.117 175.510 -0.007 0.000 1.038 33 N CA -0.004 53.041 53.050 -0.008 0.000 0.932 33 N CB 1.568 40.050 38.487 -0.008 0.000 1.176 33 N HN -0.128 nan 8.380 nan 0.000 0.511 34 V N 2.105 122.016 119.914 -0.006 0.000 2.333 34 V HA 0.185 4.305 4.120 0.001 0.000 0.274 34 V C 0.729 176.821 176.094 -0.004 0.000 1.028 34 V CA -0.600 61.697 62.300 -0.005 0.000 0.851 34 V CB 1.200 33.021 31.823 -0.005 0.000 1.000 34 V HN 0.397 nan 8.190 nan 0.000 0.456 35 T N 5.680 120.230 114.554 -0.006 0.000 2.769 35 T HA 0.364 4.714 4.350 0.001 0.000 0.293 35 T C 0.060 174.755 174.700 -0.008 0.000 0.931 35 T CA -0.011 62.083 62.100 -0.009 0.000 1.139 35 T CB 0.568 69.428 68.868 -0.013 0.000 0.881 35 T HN 0.686 nan 8.240 nan 0.000 0.532 36 V N 1.709 121.618 119.914 -0.009 0.000 2.715 36 V HA 0.564 4.685 4.120 0.001 0.000 0.310 36 V C 1.419 177.492 176.094 -0.035 0.000 1.054 36 V CA -0.629 61.670 62.300 -0.001 0.000 0.928 36 V CB 1.198 33.033 31.823 0.020 0.000 1.007 36 V HN 0.840 nan 8.190 nan 0.000 0.437 37 T N 0.605 115.137 114.554 -0.037 0.000 2.720 37 T HA -0.075 4.275 4.350 0.001 0.000 0.268 37 T C 0.594 174.978 174.700 -0.527 0.000 1.037 37 T CA 1.746 63.729 62.100 -0.195 0.000 1.144 37 T CB -0.616 68.263 68.868 0.019 0.000 0.864 37 T HN 0.911 nan 8.240 nan 0.000 0.444 38 H N 0.002 119.114 119.070 0.071 0.000 2.895 38 H HA 0.703 5.260 4.556 0.001 0.000 0.373 38 H C -0.768 174.579 175.328 0.032 0.000 1.174 38 H CA -0.426 55.652 56.048 0.049 0.000 1.144 38 H CB 2.244 32.031 29.762 0.043 0.000 1.793 38 H HN 0.444 nan 8.280 nan 0.000 0.551 39 S N 0.184 115.965 115.700 0.134 0.000 2.565 39 S HA 0.562 5.032 4.470 0.001 0.000 0.274 39 S C -1.172 173.466 174.600 0.064 0.000 1.144 39 S CA -0.831 57.416 58.200 0.079 0.000 0.849 39 S CB 0.755 63.985 63.200 0.049 0.000 1.103 39 S HN 0.838 nan 8.310 nan 0.000 0.455 40 V N -0.119 119.824 119.914 0.049 0.000 2.628 40 V HA 0.788 4.909 4.120 0.001 0.000 0.306 40 V C -0.386 175.731 176.094 0.038 0.000 1.045 40 V CA -0.833 61.490 62.300 0.040 0.000 0.905 40 V CB 1.496 33.338 31.823 0.032 0.000 0.997 40 V HN 0.969 nan 8.190 nan 0.000 0.436 41 N N 2.719 121.440 118.700 0.035 0.000 2.472 41 N HA 0.457 5.197 4.740 0.001 0.000 0.277 41 N C 0.318 175.859 175.510 0.051 0.000 1.081 41 N CA -0.422 52.653 53.050 0.040 0.000 0.973 41 N CB 1.180 39.687 38.487 0.033 0.000 1.105 41 N HN 0.830 nan 8.380 nan 0.000 0.470 42 L N 1.931 123.202 121.223 0.082 0.000 2.590 42 L HA 0.287 4.627 4.340 0.001 0.000 0.227 42 L C 0.193 177.162 176.870 0.165 0.000 1.099 42 L CA -0.106 54.805 54.840 0.119 0.000 0.872 42 L CB 0.043 42.224 42.059 0.202 0.000 1.088 42 L HN 0.433 nan 8.230 nan 0.000 0.479 43 L N 0.709 122.016 121.223 0.140 0.000 2.287 43 L HA 0.399 4.740 4.340 0.001 0.000 0.287 43 L C -0.055 176.865 176.870 0.084 0.000 1.022 43 L CA -0.277 54.646 54.840 0.138 0.000 0.814 43 L CB 1.228 43.342 42.059 0.092 0.000 1.217 43 L HN -0.131 nan 8.230 nan 0.000 0.420 44 E N 2.246 122.497 120.200 0.085 0.000 2.259 44 E HA 0.204 4.555 4.350 0.001 0.000 0.281 44 E C -0.538 176.110 176.600 0.079 0.000 1.037 44 E CA 0.135 56.576 56.400 0.068 0.000 0.854 44 E CB 0.889 30.628 29.700 0.065 0.000 1.051 44 E HN 0.719 nan 8.360 nan 0.000 0.409 45 D N 2.245 122.684 120.400 0.066 0.000 2.527 45 D HA 0.141 4.781 4.640 0.001 0.000 0.224 45 D C -0.519 175.819 176.300 0.062 0.000 1.217 45 D CA -0.317 53.726 54.000 0.073 0.000 0.819 45 D CB 0.166 40.994 40.800 0.046 0.000 1.061 45 D HN 0.141 nan 8.370 nan 0.000 0.515 46 K N 0.906 121.335 120.400 0.048 0.000 2.207 46 K HA 0.504 4.825 4.320 0.001 0.000 0.255 46 K C -0.430 176.199 176.600 0.048 0.000 0.941 46 K CA -0.881 55.399 56.287 -0.012 0.000 0.825 46 K CB 1.597 34.083 32.500 -0.023 0.000 1.119 46 K HN 0.284 nan 8.250 nan 0.000 0.430 47 H N -0.099 118.984 119.070 0.021 0.000 3.016 47 H HA 0.170 4.726 4.556 0.001 0.000 0.362 47 H C -0.402 174.929 175.328 0.004 0.000 1.233 47 H CA -0.864 55.194 56.048 0.017 0.000 1.124 47 H CB 1.200 30.978 29.762 0.028 0.000 1.850 47 H HN 0.638 nan 8.280 nan 0.000 0.549 48 N N 0.426 119.205 118.700 0.131 0.000 2.463 48 N HA 0.024 4.764 4.740 0.001 0.000 0.181 48 N C 1.425 176.984 175.510 0.081 0.000 1.078 48 N CA 0.874 53.953 53.050 0.048 0.000 0.902 48 N CB -0.258 38.242 38.487 0.022 0.000 0.970 48 N HN 1.025 nan 8.380 nan 0.000 0.451 49 G N -0.355 108.617 108.800 0.287 0.000 2.168 49 G HA2 -0.335 3.626 3.960 0.001 0.000 0.263 49 G HA3 -0.335 3.626 3.960 0.001 0.000 0.263 49 G C -0.271 174.698 174.900 0.114 0.000 0.977 49 G CA 0.739 45.980 45.100 0.236 0.000 0.659 49 G HN 0.553 nan 8.290 nan 0.000 0.533 50 K N -0.538 119.915 120.400 0.088 0.000 2.208 50 K HA 0.721 5.042 4.320 0.001 0.000 0.247 50 K C 0.071 176.747 176.600 0.126 0.000 0.953 50 K CA -0.927 55.424 56.287 0.107 0.000 0.837 50 K CB 1.751 34.262 32.500 0.020 0.000 1.131 50 K HN 0.082 nan 8.250 nan 0.000 0.431 51 L N 2.788 124.111 121.223 0.166 0.000 2.255 51 L HA 0.331 4.671 4.340 0.001 0.000 0.289 51 L C -0.492 176.500 176.870 0.203 0.000 1.046 51 L CA -0.786 54.168 54.840 0.189 0.000 0.816 51 L CB 0.693 42.868 42.059 0.194 0.000 1.197 51 L HN 0.678 nan 8.230 nan 0.000 0.427 52 c N 1.758 120.489 118.600 0.219 0.000 2.354 52 c HA 0.342 4.912 4.570 0.001 0.000 0.381 52 c C 0.564 174.793 174.090 0.233 0.000 1.240 52 c CA -1.180 55.256 56.329 0.178 0.000 2.089 52 c CB 1.397 43.973 42.510 0.110 0.000 2.234 52 c HN 0.631 nan 8.230 nan 0.000 0.544 53 K N 1.383 121.873 120.400 0.150 0.000 2.338 53 K HA 0.260 4.580 4.320 0.001 0.000 0.290 53 K C -0.732 175.946 176.600 0.129 0.000 1.069 53 K CA 0.273 56.644 56.287 0.139 0.000 0.941 53 K CB 0.122 32.671 32.500 0.082 0.000 1.023 53 K HN 0.465 nan 8.250 nan 0.000 0.477 54 L N 3.344 124.670 121.223 0.173 0.000 2.719 54 L HA 0.125 4.466 4.340 0.001 0.000 0.236 54 L C 1.568 178.488 176.870 0.084 0.000 1.285 54 L CA -0.295 54.603 54.840 0.096 0.000 1.222 54 L CB 0.259 42.360 42.059 0.070 0.000 1.493 54 L HN 0.897 nan 8.230 nan 0.000 0.415 55 G N 0.934 109.758 108.800 0.039 0.000 2.833 55 G HA2 -0.154 3.806 3.960 0.001 0.000 0.218 55 G HA3 -0.154 3.806 3.960 0.001 0.000 0.218 55 G C 0.609 175.535 174.900 0.043 0.000 1.110 55 G CA 0.362 45.484 45.100 0.037 0.000 0.715 55 G HN 0.315 nan 8.290 nan 0.000 0.598 56 V N -0.041 119.907 119.914 0.058 0.000 2.513 56 V HA 0.717 4.838 4.120 0.001 0.000 0.299 56 V C 0.572 176.715 176.094 0.081 0.000 1.035 56 V CA -1.090 61.248 62.300 0.062 0.000 0.889 56 V CB 1.400 33.256 31.823 0.055 0.000 0.988 56 V HN 0.344 nan 8.190 nan 0.000 0.440 57 A N 6.786 129.638 122.820 0.053 0.000 2.386 57 A HA 0.688 5.008 4.320 0.001 0.000 0.248 57 A C -2.103 175.448 177.584 -0.056 0.000 1.082 57 A CA -1.112 50.932 52.037 0.011 0.000 0.789 57 A CB -0.084 18.909 19.000 -0.012 0.000 1.025 57 A HN 0.677 nan 8.150 nan 0.000 0.490 58 P HA 0.256 nan 4.420 nan 0.000 0.275 58 P C -0.723 176.343 177.300 -0.389 0.000 1.266 58 P CA -0.390 62.362 63.100 -0.581 0.000 0.793 58 P CB 0.534 31.433 31.700 -1.335 0.000 1.074 59 L N 1.453 122.342 121.223 -0.556 0.000 2.287 59 L HA 0.290 4.630 4.340 0.001 0.000 0.280 59 L C 0.057 176.542 176.870 -0.642 0.000 1.055 59 L CA -0.437 53.967 54.840 -0.727 0.000 0.863 59 L CB -0.710 40.443 42.059 -1.510 0.000 1.245 59 L HN 0.375 nan 8.230 nan 0.000 0.432 60 H N 5.660 124.428 119.070 -0.504 0.000 2.742 60 H HA 0.192 4.748 4.556 0.001 0.000 0.302 60 H C 0.325 175.409 175.328 -0.407 0.000 1.069 60 H CA 0.058 55.868 56.048 -0.397 0.000 1.446 60 H CB 1.285 30.879 29.762 -0.280 0.000 1.462 60 H HN 0.778 nan 8.280 nan 0.000 0.499 61 L N 4.594 125.386 121.223 -0.718 0.000 2.592 61 L HA 0.114 4.455 4.340 0.001 0.000 0.227 61 L C 1.778 178.461 176.870 -0.311 0.000 1.127 61 L CA 0.486 55.022 54.840 -0.507 0.000 0.884 61 L CB -0.165 41.591 42.059 -0.504 0.000 1.065 61 L HN 0.979 nan 8.230 nan 0.000 0.457 62 G N 1.468 110.065 108.800 -0.338 0.000 2.622 62 G HA2 -0.419 3.542 3.960 0.001 0.000 0.307 62 G HA3 -0.419 3.542 3.960 0.001 0.000 0.307 62 G C 0.754 175.601 174.900 -0.089 0.000 1.226 62 G CA 0.627 45.705 45.100 -0.036 0.000 0.997 62 G HN 0.307 nan 8.290 nan 0.000 0.551 63 K N -0.178 120.201 120.400 -0.036 0.000 2.439 63 K HA 0.190 4.510 4.320 0.001 0.000 0.197 63 K C 0.976 177.553 176.600 -0.039 0.000 1.041 63 K CA 0.567 56.837 56.287 -0.029 0.000 0.970 63 K CB -0.132 32.365 32.500 -0.005 0.000 0.773 63 K HN 0.426 nan 8.250 nan 0.000 0.479 64 c N 2.023 120.590 118.600 -0.055 0.000 2.398 64 c HA 0.245 4.815 4.570 0.001 0.000 0.364 64 c C 0.353 174.403 174.090 -0.068 0.000 1.219 64 c CA -1.272 55.036 56.329 -0.034 0.000 2.312 64 c CB 0.330 42.846 42.510 0.010 0.000 2.428 64 c HN 0.516 nan 8.230 nan 0.000 0.564 65 N N 0.517 119.204 118.700 -0.022 0.000 2.483 65 N HA 0.468 5.208 4.740 0.001 0.000 0.285 65 N C 0.560 176.096 175.510 0.045 0.000 1.210 65 N CA -0.877 52.160 53.050 -0.022 0.000 0.931 65 N CB 0.344 38.837 38.487 0.011 0.000 1.220 65 N HN 0.545 nan 8.380 nan 0.000 0.542 66 I N -0.463 120.132 120.570 0.041 0.000 2.185 66 I HA -0.356 3.814 4.170 0.001 0.000 0.246 66 I C 2.283 178.510 176.117 0.183 0.000 1.088 66 I CA 2.015 63.382 61.300 0.111 0.000 1.347 66 I CB -0.669 37.280 38.000 -0.085 0.000 1.041 66 I HN 0.777 nan 8.210 nan 0.000 0.415 67 A N 0.978 123.920 122.820 0.203 0.000 1.865 67 A HA -0.165 4.156 4.320 0.001 0.000 0.217 67 A C 2.465 180.072 177.584 0.037 0.000 1.191 67 A CA 2.119 54.224 52.037 0.113 0.000 0.623 67 A CB -1.492 17.406 19.000 -0.170 0.000 0.826 67 A HN 0.474 nan 8.150 nan 0.000 0.444 68 G N -1.934 106.887 108.800 0.035 0.000 2.408 68 G HA2 -0.240 3.721 3.960 0.001 0.000 0.217 68 G HA3 -0.240 3.721 3.960 0.001 0.000 0.217 68 G C 1.402 176.340 174.900 0.064 0.000 1.150 68 G CA 1.120 46.247 45.100 0.045 0.000 0.776 68 G HN 0.735 nan 8.290 nan 0.000 0.542 69 W N 0.730 121.975 121.300 -0.091 0.000 2.407 69 W HA 0.104 4.764 4.660 0.001 0.000 0.305 69 W C 2.036 178.484 176.519 -0.119 0.000 1.196 69 W CA 0.784 58.056 57.345 -0.122 0.000 1.311 69 W CB -0.370 28.977 29.460 -0.188 0.000 1.135 69 W HN 0.116 nan 8.180 nan 0.000 0.514 70 I N 1.171 121.420 120.570 -0.535 0.000 2.142 70 I HA -0.107 4.064 4.170 0.001 0.000 0.240 70 I C 1.121 176.997 176.117 -0.401 0.000 1.078 70 I CA 1.173 62.001 61.300 -0.786 0.000 1.343 70 I CB -1.124 36.629 38.000 -0.412 0.000 1.046 70 I HN -0.204 nan 8.210 nan 0.000 0.405 71 L N 0.194 121.256 121.223 -0.268 0.000 2.417 71 L HA 0.241 4.581 4.340 0.001 0.000 0.268 71 L C 1.105 177.889 176.870 -0.143 0.000 1.158 71 L CA -0.030 54.625 54.840 -0.308 0.000 0.819 71 L CB 0.248 41.868 42.059 -0.732 0.000 1.112 71 L HN 0.210 nan 8.230 nan 0.000 0.458 72 G N 1.793 110.580 108.800 -0.022 0.000 3.353 72 G HA2 -0.096 3.865 3.960 0.001 0.000 0.247 72 G HA3 -0.096 3.865 3.960 0.001 0.000 0.247 72 G C 0.467 175.401 174.900 0.056 0.000 1.025 72 G CA -0.346 44.762 45.100 0.013 0.000 1.863 72 G HN 0.701 nan 8.290 nan 0.000 0.635 73 N N 1.381 120.150 118.700 0.115 0.000 2.301 73 N HA -0.009 4.732 4.740 0.001 0.000 0.267 73 N C -1.141 174.320 175.510 -0.082 0.000 1.304 73 N CA -1.132 51.947 53.050 0.049 0.000 0.851 73 N CB 1.376 39.910 38.487 0.078 0.000 1.070 73 N HN -0.026 nan 8.380 nan 0.000 0.483 74 P HA -0.164 nan 4.420 nan 0.000 0.219 74 P C 0.267 177.377 177.300 -0.317 0.000 1.149 74 P CA 1.356 64.271 63.100 -0.308 0.000 0.835 74 P CB 0.277 31.851 31.700 -0.209 0.000 0.778 75 E N -2.385 117.752 120.200 -0.106 0.000 2.463 75 E HA 0.073 4.423 4.350 0.001 0.000 0.193 75 E C 1.041 177.637 176.600 -0.007 0.000 1.041 75 E CA 0.220 56.607 56.400 -0.022 0.000 0.879 75 E CB -0.481 29.231 29.700 0.020 0.000 0.997 75 E HN 0.329 nan 8.360 nan 0.000 0.478 76 c N 0.305 118.896 118.600 -0.016 0.000 3.065 76 c HA 0.055 4.626 4.570 0.001 0.000 0.285 76 c C 1.637 175.762 174.090 0.058 0.000 1.257 76 c CA 0.036 56.390 56.329 0.043 0.000 1.691 76 c CB -0.054 42.512 42.510 0.093 0.000 2.089 76 c HN 0.525 nan 8.230 nan 0.000 0.630 77 E N 2.194 122.398 120.200 0.006 0.000 4.773 77 E HA -0.400 3.951 4.350 0.001 0.000 0.186 77 E C 0.792 177.415 176.600 0.037 0.000 1.374 77 E CA 2.455 58.863 56.400 0.014 0.000 2.209 77 E CB -1.904 27.812 29.700 0.026 0.000 1.921 77 E HN 1.234 nan 8.360 nan 0.000 0.303 78 S N 0.307 116.075 115.700 0.113 0.000 3.368 78 S HA -0.343 4.127 4.470 0.001 0.000 0.632 78 S C 1.104 175.780 174.600 0.128 0.000 2.690 78 S CA 2.122 60.438 58.200 0.193 0.000 3.124 78 S CB -1.444 61.855 63.200 0.164 0.000 0.317 78 S HN 2.090 nan 8.310 nan 0.000 1.617 79 L N -1.050 120.264 121.223 0.151 0.000 3.461 79 L HA -0.310 4.030 4.340 0.001 0.000 0.054 79 L C 1.867 178.807 176.870 0.118 0.000 4.408 79 L CA 3.861 58.772 54.840 0.119 0.000 0.544 79 L CB -1.914 40.161 42.059 0.027 0.000 3.531 79 L HN 1.458 nan 8.230 nan 0.000 0.724 80 S N -0.800 114.946 115.700 0.076 0.000 2.571 80 S HA -0.053 4.417 4.470 0.001 0.000 0.245 80 S C 0.923 175.556 174.600 0.055 0.000 0.976 80 S CA 1.023 59.258 58.200 0.059 0.000 0.954 80 S CB -1.107 62.116 63.200 0.038 0.000 0.756 80 S HN 0.836 nan 8.310 nan 0.000 0.535 81 T N 0.464 115.061 114.554 0.071 0.000 3.598 81 T HA 0.721 5.071 4.350 0.001 0.000 0.343 81 T C 0.560 175.306 174.700 0.078 0.000 1.697 81 T CA -0.031 62.084 62.100 0.025 0.000 1.247 81 T CB -0.462 68.387 68.868 -0.031 0.000 1.210 81 T HN 0.483 nan 8.240 nan 0.000 0.820 82 A N 1.721 124.608 122.820 0.111 0.000 6.082 82 A HA -0.038 4.282 4.320 0.001 0.000 0.269 82 A C 0.851 178.603 177.584 0.280 0.000 2.078 82 A CA 0.338 52.487 52.037 0.186 0.000 0.711 82 A CB -2.168 16.964 19.000 0.219 0.000 1.114 82 A HN 2.330 nan 8.150 nan 0.000 0.371 83 S N -0.673 115.081 115.700 0.089 0.000 3.255 83 S HA 0.108 4.579 4.470 0.001 0.000 0.393 83 S C -0.130 174.538 174.600 0.113 0.000 1.170 83 S CA 2.337 60.494 58.200 -0.072 0.000 0.926 83 S CB -0.788 62.383 63.200 -0.047 0.000 0.627 83 S HN 2.210 nan 8.310 nan 0.000 0.465 84 W N 2.799 124.077 121.300 -0.036 0.000 3.296 84 W HA 0.626 5.286 4.660 0.001 0.000 0.314 84 W C 0.399 176.895 176.519 -0.038 0.000 1.238 84 W CA -0.251 57.049 57.345 -0.075 0.000 1.193 84 W CB 0.273 29.641 29.460 -0.154 0.000 1.383 84 W HN 0.537 nan 8.180 nan 0.000 0.545 85 S N 0.681 116.507 115.700 0.210 0.000 2.425 85 S HA 0.181 4.652 4.470 0.001 0.000 0.225 85 S C 0.056 174.873 174.600 0.362 0.000 1.024 85 S CA 1.402 59.733 58.200 0.220 0.000 0.951 85 S CB -0.584 62.773 63.200 0.262 0.000 0.796 85 S HN 0.968 nan 8.310 nan 0.000 0.498 86 Y N -1.474 118.941 120.300 0.192 0.000 2.713 86 Y HA 0.709 5.259 4.550 0.001 0.000 0.335 86 Y C -1.619 174.311 175.900 0.050 0.000 1.222 86 Y CA -2.128 56.045 58.100 0.122 0.000 1.061 86 Y CB 0.461 38.931 38.460 0.017 0.000 1.314 86 Y HN -0.033 nan 8.280 nan 0.000 0.453 87 I N 2.689 123.253 120.570 -0.010 0.000 2.336 87 I HA 0.506 4.677 4.170 0.001 0.000 0.292 87 I C -0.828 175.126 176.117 -0.272 0.000 0.991 87 I CA -1.238 59.865 61.300 -0.330 0.000 1.227 87 I CB 1.715 39.487 38.000 -0.381 0.000 1.366 87 I HN 0.466 nan 8.210 nan 0.000 0.466 88 V N 6.484 126.148 119.914 -0.416 0.000 2.350 88 V HA 0.332 4.452 4.120 0.001 0.000 0.276 88 V C 0.151 175.964 176.094 -0.468 0.000 1.028 88 V CA -0.354 61.758 62.300 -0.314 0.000 0.860 88 V CB 1.162 32.875 31.823 -0.184 0.000 0.990 88 V HN 0.821 nan 8.190 nan 0.000 0.453 89 E N 6.340 126.336 120.200 -0.340 0.000 2.639 89 E HA 0.522 4.872 4.350 0.001 0.000 0.219 89 E C -2.143 174.313 176.600 -0.239 0.000 0.800 89 E CA -1.447 54.755 56.400 -0.329 0.000 1.002 89 E CB 2.247 31.806 29.700 -0.235 0.000 1.621 89 E HN 0.341 nan 8.360 nan 0.000 0.396 90 P HA 0.145 nan 4.420 nan 0.000 0.236 90 P C 0.784 178.068 177.300 -0.025 0.000 1.174 90 P CA 0.482 63.563 63.100 -0.031 0.000 0.840 90 P CB 0.389 32.079 31.700 -0.016 0.000 0.947 91 S N -0.833 114.853 115.700 -0.023 0.000 2.593 91 S HA 0.079 4.550 4.470 0.001 0.000 0.217 91 S C 0.642 175.228 174.600 -0.022 0.000 0.966 91 S CA -0.089 58.101 58.200 -0.017 0.000 0.914 91 S CB -1.135 62.060 63.200 -0.008 0.000 0.776 91 S HN -0.096 nan 8.310 nan 0.000 0.523 92 S N 2.928 118.605 115.700 -0.038 0.000 2.808 92 S HA -0.026 4.445 4.470 0.001 0.000 0.342 92 S C 0.619 175.204 174.600 -0.026 0.000 1.154 92 S CA 0.081 58.254 58.200 -0.044 0.000 1.476 92 S CB 0.222 63.377 63.200 -0.075 0.000 1.290 92 S HN 0.547 nan 8.310 nan 0.000 0.582 93 D N 3.763 124.153 120.400 -0.017 0.000 2.162 93 D HA -0.026 4.614 4.640 0.001 0.000 0.205 93 D C 0.129 176.425 176.300 -0.006 0.000 0.964 93 D CA 0.585 54.580 54.000 -0.009 0.000 0.847 93 D CB 0.017 40.815 40.800 -0.004 0.000 0.988 93 D HN 0.541 nan 8.370 nan 0.000 0.480 94 N N 0.031 118.729 118.700 -0.003 0.000 2.394 94 N HA 0.295 5.035 4.740 0.001 0.000 0.288 94 N C 0.243 175.760 175.510 0.012 0.000 1.272 94 N CA -0.209 52.844 53.050 0.005 0.000 1.004 94 N CB 1.120 39.611 38.487 0.007 0.000 1.393 94 N HN 0.194 nan 8.380 nan 0.000 0.488 95 G N 0.444 109.250 108.800 0.011 0.000 3.054 95 G HA2 0.095 4.056 3.960 0.001 0.000 0.201 95 G HA3 0.095 4.056 3.960 0.001 0.000 0.201 95 G C -0.266 174.652 174.900 0.030 0.000 1.694 95 G CA -0.375 44.726 45.100 0.001 0.000 0.742 95 G HN 0.387 nan 8.290 nan 0.000 0.790 96 T N 0.202 114.747 114.554 -0.015 0.000 2.992 96 T HA 0.293 4.643 4.350 0.001 0.000 0.299 96 T C 1.583 176.383 174.700 0.167 0.000 1.027 96 T CA 0.133 62.246 62.100 0.022 0.000 1.001 96 T CB -0.036 68.741 68.868 -0.153 0.000 1.005 96 T HN 0.712 nan 8.240 nan 0.000 0.599 97 c N 1.685 120.394 118.600 0.181 0.000 2.425 97 c HA 0.053 4.624 4.570 0.001 0.000 0.277 97 c C 1.183 175.354 174.090 0.135 0.000 1.280 97 c CA -0.537 55.832 56.329 0.067 0.000 1.744 97 c CB -1.653 40.814 42.510 -0.071 0.000 1.989 97 c HN 0.779 nan 8.230 nan 0.000 0.491 98 Y N 5.046 125.452 120.300 0.176 0.000 2.365 98 Y HA 0.452 5.002 4.550 0.001 0.000 0.340 98 Y C -2.068 173.995 175.900 0.271 0.000 1.016 98 Y CA -2.951 55.287 58.100 0.229 0.000 1.196 98 Y CB 0.476 39.106 38.460 0.283 0.000 1.167 98 Y HN 0.212 nan 8.280 nan 0.000 0.509 99 P HA 0.418 nan 4.420 nan 0.000 0.271 99 P C -0.274 177.188 177.300 0.270 0.000 1.218 99 P CA 0.246 63.455 63.100 0.180 0.000 0.780 99 P CB 1.502 33.220 31.700 0.030 0.000 0.901 100 G N 1.321 110.244 108.800 0.205 0.000 2.324 100 G HA2 0.147 4.108 3.960 0.001 0.000 0.293 100 G HA3 0.147 4.108 3.960 0.001 0.000 0.293 100 G C -2.075 172.884 174.900 0.099 0.000 1.297 100 G CA -0.636 44.525 45.100 0.101 0.000 0.853 100 G HN 0.391 nan 8.290 nan 0.000 0.535 101 D N -0.131 120.272 120.400 0.006 0.000 2.198 101 D HA 0.517 5.158 4.640 0.001 0.000 0.245 101 D C -1.018 175.297 176.300 0.024 0.000 1.079 101 D CA -0.028 53.987 54.000 0.025 0.000 0.854 101 D CB 1.893 42.687 40.800 -0.010 0.000 1.148 101 D HN 0.136 nan 8.370 nan 0.000 0.456 102 F N 3.137 123.064 119.950 -0.038 0.000 2.350 102 F HA 0.290 4.818 4.527 0.001 0.000 0.365 102 F C -0.338 175.454 175.800 -0.013 0.000 1.122 102 F CA -1.081 56.901 58.000 -0.030 0.000 1.139 102 F CB 0.199 39.102 39.000 -0.161 0.000 1.220 102 F HN 0.117 nan 8.300 nan 0.000 0.499 103 I N 6.124 126.775 120.570 0.135 0.000 2.496 103 I HA 0.082 4.253 4.170 0.001 0.000 0.285 103 I C 0.388 176.762 176.117 0.428 0.000 1.080 103 I CA -0.094 61.261 61.300 0.091 0.000 1.404 103 I CB 0.071 37.906 38.000 -0.275 0.000 1.403 103 I HN 0.520 nan 8.210 nan 0.000 0.539 104 D N 4.151 124.768 120.400 0.362 0.000 2.708 104 D HA -0.313 4.328 4.640 0.001 0.000 0.236 104 D C 0.890 177.508 176.300 0.530 0.000 1.146 104 D CA 0.654 54.919 54.000 0.442 0.000 0.662 104 D CB -1.212 39.853 40.800 0.442 0.000 1.059 104 D HN 0.685 nan 8.370 nan 0.000 0.428 105 Y N 0.978 121.382 120.300 0.172 0.000 2.114 105 Y HA -0.209 4.341 4.550 0.001 0.000 0.284 105 Y C 2.044 177.791 175.900 -0.254 0.000 1.143 105 Y CA 2.398 60.353 58.100 -0.241 0.000 1.135 105 Y CB 0.006 38.235 38.460 -0.385 0.000 0.980 105 Y HN -0.013 nan 8.280 nan 0.000 0.499 106 E N 0.144 120.188 120.200 -0.259 0.000 2.204 106 E HA -0.147 4.204 4.350 0.001 0.000 0.194 106 E C 2.075 178.553 176.600 -0.203 0.000 0.989 106 E CA 1.151 57.367 56.400 -0.306 0.000 0.824 106 E CB -0.160 29.472 29.700 -0.112 0.000 0.756 106 E HN 0.445 nan 8.360 nan 0.000 0.477 107 E N 0.233 120.403 120.200 -0.049 0.000 2.028 107 E HA -0.130 4.220 4.350 0.001 0.000 0.191 107 E C 2.051 178.592 176.600 -0.098 0.000 0.988 107 E CA 0.543 56.977 56.400 0.057 0.000 0.799 107 E CB -0.331 29.545 29.700 0.292 0.000 0.755 107 E HN 0.203 nan 8.360 nan 0.000 0.447 108 L N 1.540 122.568 121.223 -0.325 0.000 2.079 108 L HA -0.191 4.150 4.340 0.001 0.000 0.210 108 L C 2.297 178.848 176.870 -0.532 0.000 1.081 108 L CA 1.682 56.019 54.840 -0.838 0.000 0.752 108 L CB -0.229 41.044 42.059 -1.309 0.000 0.896 108 L HN -0.016 nan 8.230 nan 0.000 0.433 109 R N -0.613 119.572 120.500 -0.524 0.000 2.083 109 R HA -0.223 4.118 4.340 0.001 0.000 0.237 109 R C 2.235 178.395 176.300 -0.234 0.000 1.137 109 R CA 1.569 57.411 56.100 -0.431 0.000 0.951 109 R CB -0.414 29.545 30.300 -0.568 0.000 0.851 109 R HN 0.411 nan 8.270 nan 0.000 0.434 110 E N 1.030 121.118 120.200 -0.187 0.000 2.110 110 E HA -0.196 4.154 4.350 0.001 0.000 0.193 110 E C 1.815 178.375 176.600 -0.067 0.000 0.988 110 E CA 1.588 57.929 56.400 -0.097 0.000 0.804 110 E CB 0.052 29.713 29.700 -0.065 0.000 0.745 110 E HN 0.329 nan 8.360 nan 0.000 0.458 111 Q N -0.555 119.186 119.800 -0.097 0.000 2.187 111 Q HA 0.029 4.369 4.340 0.001 0.000 0.199 111 Q C 2.081 178.054 176.000 -0.044 0.000 0.957 111 Q CA 0.884 56.648 55.803 -0.065 0.000 0.857 111 Q CB 0.135 28.829 28.738 -0.072 0.000 0.929 111 Q HN 0.354 nan 8.270 nan 0.000 0.453 112 L N 0.861 122.057 121.223 -0.045 0.000 2.558 112 L HA -0.030 4.310 4.340 0.001 0.000 0.225 112 L C 2.470 179.498 176.870 0.263 0.000 1.128 112 L CA 0.303 55.214 54.840 0.118 0.000 0.868 112 L CB -0.250 41.892 42.059 0.138 0.000 1.006 112 L HN 0.229 nan 8.230 nan 0.000 0.454 113 S N -1.295 114.481 115.700 0.125 0.000 2.372 113 S HA -0.176 4.295 4.470 0.001 0.000 0.227 113 S C 1.116 175.883 174.600 0.279 0.000 1.044 113 S CA 1.219 59.517 58.200 0.163 0.000 1.050 113 S CB -0.208 63.023 63.200 0.051 0.000 0.901 113 S HN 0.289 nan 8.310 nan 0.000 0.447 114 S N -0.584 115.164 115.700 0.079 0.000 2.614 114 S HA 0.703 5.173 4.470 0.001 0.000 0.288 114 S C -0.620 173.785 174.600 -0.325 0.000 1.137 114 S CA -0.624 57.508 58.200 -0.113 0.000 0.992 114 S CB 1.608 64.787 63.200 -0.034 0.000 1.026 114 S HN 0.301 nan 8.310 nan 0.000 0.486 115 V N 2.973 122.449 119.914 -0.730 0.000 5.071 115 V HA 0.704 4.824 4.120 0.001 0.000 0.300 115 V C -0.757 175.017 176.094 -0.532 0.000 1.520 115 V CA -0.803 61.093 62.300 -0.675 0.000 0.822 115 V CB 1.429 32.672 31.823 -0.968 0.000 1.318 115 V HN 0.835 nan 8.190 nan 0.000 0.446 116 E N 0.872 121.241 120.200 0.281 0.000 2.307 116 E HA 0.315 4.665 4.350 0.001 0.000 0.280 116 E C -1.167 175.627 176.600 0.323 0.000 0.900 116 E CA -0.626 55.934 56.400 0.267 0.000 0.790 116 E CB 1.866 31.674 29.700 0.180 0.000 1.261 116 E HN 0.536 nan 8.360 nan 0.000 0.405 117 R N 4.607 125.247 120.500 0.234 0.000 2.438 117 R HA 0.351 4.692 4.340 0.001 0.000 0.287 117 R C -1.106 175.223 176.300 0.048 0.000 1.077 117 R CA 0.063 56.108 56.100 -0.091 0.000 1.034 117 R CB 0.274 30.477 30.300 -0.162 0.000 0.993 117 R HN 0.450 nan 8.270 nan 0.000 0.459 118 F N 0.058 119.916 119.950 -0.153 0.000 2.608 118 F HA 0.324 4.852 4.527 0.001 0.000 0.309 118 F C -1.014 174.777 175.800 -0.015 0.000 1.103 118 F CA -1.151 56.832 58.000 -0.029 0.000 0.954 118 F CB 1.314 40.272 39.000 -0.071 0.000 1.267 118 F HN 0.459 nan 8.300 nan 0.000 0.444 119 E N 4.052 124.272 120.200 0.032 0.000 1.985 119 E HA 0.120 4.470 4.350 0.001 0.000 0.268 119 E C 1.111 177.497 176.600 -0.358 0.000 1.219 119 E CA -0.093 56.078 56.400 -0.381 0.000 0.942 119 E CB 0.611 30.110 29.700 -0.336 0.000 1.045 119 E HN 0.850 nan 8.360 nan 0.000 0.413 120 I N 4.153 124.249 120.570 -0.789 0.000 2.208 120 I HA -0.224 3.947 4.170 0.001 0.000 0.245 120 I C -0.070 175.631 176.117 -0.692 0.000 1.097 120 I CA 1.230 61.968 61.300 -0.937 0.000 1.363 120 I CB 0.274 37.445 38.000 -1.382 0.000 1.051 120 I HN 0.333 nan 8.210 nan 0.000 0.413 121 F N 1.921 121.714 119.950 -0.262 0.000 2.564 121 F HA 0.461 4.988 4.527 0.001 0.000 0.368 121 F C -2.343 173.311 175.800 -0.242 0.000 1.127 121 F CA -3.467 54.389 58.000 -0.240 0.000 1.170 121 F CB -0.194 38.719 39.000 -0.144 0.000 1.397 121 F HN -0.166 nan 8.300 nan 0.000 0.493 122 P HA -0.087 nan 4.420 nan 0.000 0.261 122 P C 1.145 178.400 177.300 -0.075 0.000 1.165 122 P CA 0.304 63.345 63.100 -0.098 0.000 0.759 122 P CB 0.885 32.544 31.700 -0.069 0.000 0.772 123 K N 2.803 123.197 120.400 -0.011 0.000 2.074 123 K HA -0.207 4.114 4.320 0.001 0.000 0.209 123 K C 1.615 178.259 176.600 0.074 0.000 1.048 123 K CA 2.370 58.721 56.287 0.107 0.000 0.926 123 K CB -0.535 32.014 32.500 0.081 0.000 0.713 123 K HN 0.579 nan 8.250 nan 0.000 0.444 124 T N -0.833 113.727 114.554 0.010 0.000 2.569 124 T HA -0.211 4.139 4.350 0.001 0.000 0.263 124 T C 2.202 176.875 174.700 -0.046 0.000 1.074 124 T CA 2.073 64.171 62.100 -0.004 0.000 1.176 124 T CB -0.896 67.969 68.868 -0.006 0.000 0.863 124 T HN 0.402 nan 8.240 nan 0.000 0.410 125 S N 1.698 117.340 115.700 -0.096 0.000 2.377 125 S HA -0.040 4.430 4.470 0.001 0.000 0.223 125 S C 2.385 176.825 174.600 -0.267 0.000 1.030 125 S CA 1.025 59.142 58.200 -0.138 0.000 0.970 125 S CB -0.995 62.142 63.200 -0.106 0.000 0.830 125 S HN 0.521 nan 8.310 nan 0.000 0.473 126 S N 0.999 116.397 115.700 -0.503 0.000 2.383 126 S HA -0.075 4.395 4.470 0.001 0.000 0.229 126 S C 0.012 173.925 174.600 -1.145 0.000 1.030 126 S CA 1.085 58.649 58.200 -1.059 0.000 1.002 126 S CB -0.496 61.711 63.200 -1.655 0.000 0.829 126 S HN 0.856 nan 8.310 nan 0.000 0.467 127 W N 1.931 123.203 121.300 -0.047 0.000 2.165 127 W HA 0.414 5.075 4.660 0.001 0.000 0.288 127 W C -2.236 174.274 176.519 -0.016 0.000 0.900 127 W CA -1.885 55.445 57.345 -0.025 0.000 1.914 127 W CB 0.141 29.578 29.460 -0.037 0.000 2.091 127 W HN 0.049 nan 8.180 nan 0.000 0.399 128 P HA -0.041 nan 4.420 nan 0.000 0.241 128 P C 0.104 177.396 177.300 -0.013 0.000 1.191 128 P CA 1.162 64.278 63.100 0.028 0.000 0.771 128 P CB 0.449 32.142 31.700 -0.011 0.000 0.929 129 N N -2.052 116.623 118.700 -0.041 0.000 2.171 129 N HA 0.076 4.816 4.740 0.001 0.000 0.212 129 N C -0.260 174.879 175.510 -0.619 0.000 1.184 129 N CA -0.229 52.641 53.050 -0.300 0.000 0.888 129 N CB 0.091 38.367 38.487 -0.351 0.000 1.038 129 N HN 0.258 nan 8.380 nan 0.000 0.517 130 H N -0.662 118.346 119.070 -0.103 0.000 2.731 130 H HA 0.294 4.851 4.556 0.001 0.000 0.368 130 H C -1.177 174.075 175.328 -0.126 0.000 1.168 130 H CA -0.920 54.997 56.048 -0.219 0.000 1.181 130 H CB 1.232 30.755 29.762 -0.399 0.000 1.743 130 H HN -0.117 nan 8.280 nan 0.000 0.547 131 D N 0.614 120.989 120.400 -0.041 0.000 2.295 131 D HA 0.081 4.722 4.640 0.001 0.000 0.248 131 D C -0.170 176.083 176.300 -0.079 0.000 1.154 131 D CA -0.179 53.786 54.000 -0.057 0.000 0.857 131 D CB 0.726 41.473 40.800 -0.089 0.000 1.117 131 D HN 0.579 nan 8.370 nan 0.000 0.468 132 S N 2.555 118.232 115.700 -0.037 0.000 2.489 132 S HA 0.200 4.670 4.470 0.001 0.000 0.237 132 S C 0.379 174.957 174.600 -0.036 0.000 1.220 132 S CA -0.840 57.335 58.200 -0.041 0.000 1.231 132 S CB -0.217 63.026 63.200 0.072 0.000 0.900 132 S HN 0.371 nan 8.310 nan 0.000 0.492 133 K N 1.305 121.616 120.400 -0.149 0.000 2.412 133 K HA 0.008 4.328 4.320 0.001 0.000 0.245 133 K C 0.837 177.228 176.600 -0.349 0.000 1.044 133 K CA 1.442 57.589 56.287 -0.234 0.000 1.125 133 K CB -0.498 31.857 32.500 -0.242 0.000 0.719 133 K HN 0.808 nan 8.250 nan 0.000 0.454 134 G N 0.931 109.464 108.800 -0.446 0.000 3.715 134 G HA2 0.213 4.173 3.960 0.001 0.000 0.228 134 G HA3 0.213 4.173 3.960 0.001 0.000 0.228 134 G C -0.784 173.860 174.900 -0.426 0.000 1.825 134 G CA -0.274 44.451 45.100 -0.626 0.000 1.134 134 G HN 0.674 nan 8.290 nan 0.000 0.556 135 V N -2.255 117.475 119.914 -0.306 0.000 2.960 135 V HA 1.009 5.129 4.120 0.001 0.000 0.315 135 V C -0.323 175.785 176.094 0.024 0.000 1.087 135 V CA -0.309 61.972 62.300 -0.031 0.000 0.982 135 V CB 1.928 33.753 31.823 0.004 0.000 1.039 135 V HN 0.755 nan 8.190 nan 0.000 0.437 136 T N 1.085 115.760 114.554 0.202 0.000 2.894 136 T HA 0.672 5.022 4.350 0.001 0.000 0.309 136 T C 0.818 175.620 174.700 0.170 0.000 1.208 136 T CA 0.267 62.510 62.100 0.238 0.000 1.016 136 T CB 1.835 71.021 68.868 0.530 0.000 1.192 136 T HN 1.589 nan 8.240 nan 0.000 0.491 137 A N 1.973 124.866 122.820 0.122 0.000 2.067 137 A HA 0.319 4.639 4.320 0.001 0.000 0.219 137 A C 2.378 180.003 177.584 0.068 0.000 1.158 137 A CA 1.892 53.975 52.037 0.075 0.000 0.661 137 A CB -0.968 18.063 19.000 0.052 0.000 0.801 137 A HN 1.164 nan 8.150 nan 0.000 0.452 138 A N -1.553 121.325 122.820 0.095 0.000 1.969 138 A HA -0.012 4.308 4.320 0.001 0.000 0.218 138 A C 1.152 178.766 177.584 0.049 0.000 1.169 138 A CA 1.301 53.365 52.037 0.046 0.000 0.635 138 A CB -0.573 18.429 19.000 0.003 0.000 0.810 138 A HN 0.560 nan 8.150 nan 0.000 0.445 139 c N 1.340 119.987 118.600 0.078 0.000 2.787 139 c HA 0.448 5.018 4.570 0.001 0.000 0.265 139 c C -2.661 171.452 174.090 0.038 0.000 1.190 139 c CA -1.662 54.661 56.329 -0.009 0.000 1.616 139 c CB 0.037 42.465 42.510 -0.137 0.000 1.732 139 c HN 0.376 nan 8.230 nan 0.000 0.433 140 P HA 0.262 nan 4.420 nan 0.000 0.284 140 P C -0.894 176.490 177.300 0.140 0.000 1.258 140 P CA 0.227 63.375 63.100 0.079 0.000 0.824 140 P CB 0.797 32.530 31.700 0.055 0.000 1.038 141 H N 1.508 120.585 119.070 0.011 0.000 2.924 141 H HA 0.394 4.950 4.556 0.001 0.000 0.333 141 H C -0.097 175.239 175.328 0.013 0.000 0.979 141 H CA -0.464 55.591 56.048 0.011 0.000 1.326 141 H CB 1.248 31.019 29.762 0.016 0.000 1.600 141 H HN 0.661 nan 8.280 nan 0.000 0.520 142 A N 3.143 125.806 122.820 -0.263 0.000 2.745 142 A HA -0.195 4.125 4.320 0.001 0.000 0.296 142 A C 1.271 178.800 177.584 -0.091 0.000 1.500 142 A CA 1.438 53.343 52.037 -0.220 0.000 0.766 142 A CB -2.120 16.688 19.000 -0.320 0.000 1.030 142 A HN 1.880 nan 8.150 nan 0.000 0.489 143 G N -2.772 106.005 108.800 -0.038 0.000 2.351 143 G HA2 0.412 4.372 3.960 0.001 0.000 0.297 143 G HA3 0.412 4.372 3.960 0.001 0.000 0.297 143 G C 0.365 175.263 174.900 -0.003 0.000 1.054 143 G CA 1.135 46.228 45.100 -0.012 0.000 1.123 143 G HN 2.902 nan 8.290 nan 0.000 0.512 144 A N 0.569 123.399 122.820 0.016 0.000 2.555 144 A HA 0.694 5.014 4.320 0.001 0.000 0.297 144 A C 0.089 177.703 177.584 0.051 0.000 1.060 144 A CA -0.688 51.364 52.037 0.025 0.000 0.710 144 A CB 0.976 19.987 19.000 0.018 0.000 1.282 144 A HN 0.494 nan 8.150 nan 0.000 0.399 145 K N 1.567 121.994 120.400 0.044 0.000 2.440 145 K HA 0.187 4.507 4.320 0.001 0.000 0.275 145 K C 0.404 177.054 176.600 0.084 0.000 1.082 145 K CA 0.763 57.086 56.287 0.061 0.000 1.135 145 K CB 0.355 32.875 32.500 0.032 0.000 0.864 145 K HN 0.669 nan 8.250 nan 0.000 0.479 146 S N 2.685 118.459 115.700 0.123 0.000 3.081 146 S HA 0.775 5.245 4.470 0.001 0.000 0.316 146 S C -1.495 173.256 174.600 0.253 0.000 1.089 146 S CA -0.719 57.574 58.200 0.155 0.000 0.897 146 S CB 0.805 64.093 63.200 0.147 0.000 1.358 146 S HN 0.480 nan 8.310 nan 0.000 0.678 147 F N -0.572 119.366 119.950 -0.021 0.000 2.926 147 F HA 0.490 5.017 4.527 0.001 0.000 0.321 147 F C -1.956 173.768 175.800 -0.127 0.000 1.168 147 F CA -1.182 56.765 58.000 -0.087 0.000 0.890 147 F CB 0.369 39.427 39.000 0.096 0.000 1.357 147 F HN 0.663 nan 8.300 nan 0.000 0.468 148 Y N 2.975 122.933 120.300 -0.570 0.000 2.511 148 Y HA 0.232 4.783 4.550 0.001 0.000 0.332 148 Y C 1.496 177.352 175.900 -0.073 0.000 1.177 148 Y CA 0.032 57.911 58.100 -0.367 0.000 1.422 148 Y CB 0.485 38.623 38.460 -0.538 0.000 1.271 148 Y HN 0.421 nan 8.280 nan 0.000 0.550 149 K N 1.360 121.834 120.400 0.122 0.000 2.147 149 K HA -0.167 4.154 4.320 0.001 0.000 0.205 149 K C 0.826 177.596 176.600 0.284 0.000 1.049 149 K CA 1.438 57.828 56.287 0.170 0.000 0.936 149 K CB 0.011 32.556 32.500 0.075 0.000 0.722 149 K HN 0.663 nan 8.250 nan 0.000 0.446 150 N N 0.191 119.025 118.700 0.223 0.000 2.412 150 N HA 0.060 4.800 4.740 0.001 0.000 0.184 150 N C 0.014 175.617 175.510 0.154 0.000 1.101 150 N CA 0.552 53.746 53.050 0.241 0.000 0.881 150 N CB 0.304 38.874 38.487 0.139 0.000 0.969 150 N HN 0.080 nan 8.380 nan 0.000 0.459 151 L N 0.450 121.793 121.223 0.200 0.000 2.354 151 L HA 0.554 4.895 4.340 0.001 0.000 0.269 151 L C -0.488 176.619 176.870 0.396 0.000 1.005 151 L CA -0.711 54.286 54.840 0.260 0.000 0.819 151 L CB 2.500 44.729 42.059 0.284 0.000 1.311 151 L HN -0.223 nan 8.230 nan 0.000 0.423 152 I N 1.157 121.876 120.570 0.249 0.000 2.406 152 I HA 0.204 4.375 4.170 0.001 0.000 0.290 152 I C -1.088 175.073 176.117 0.072 0.000 0.999 152 I CA -0.277 61.108 61.300 0.142 0.000 1.124 152 I CB 2.003 40.006 38.000 0.005 0.000 1.289 152 I HN 0.575 nan 8.210 nan 0.000 0.441 153 W N 8.939 130.048 121.300 -0.319 0.000 2.318 153 W HA 0.399 5.060 4.660 0.001 0.000 0.362 153 W C -0.933 175.399 176.519 -0.312 0.000 0.978 153 W CA -1.160 55.922 57.345 -0.439 0.000 1.509 153 W CB 0.006 28.884 29.460 -0.970 0.000 1.437 153 W HN 0.305 nan 8.180 nan 0.000 0.361 154 L N 5.532 126.778 121.223 0.039 0.000 2.456 154 L HA 0.281 4.621 4.340 0.001 0.000 0.272 154 L C 0.272 177.247 176.870 0.175 0.000 1.189 154 L CA -0.202 54.592 54.840 -0.077 0.000 0.846 154 L CB 0.546 42.405 42.059 -0.333 0.000 1.111 154 L HN -0.044 nan 8.230 nan 0.000 0.475 155 V N 2.260 122.199 119.914 0.041 0.000 3.078 155 V HA 0.256 4.376 4.120 0.001 0.000 0.311 155 V C -0.503 175.641 176.094 0.085 0.000 1.138 155 V CA -1.124 61.199 62.300 0.039 0.000 1.007 155 V CB 2.526 34.181 31.823 -0.280 0.000 1.045 155 V HN 0.816 nan 8.190 nan 0.000 0.432 156 K N 2.373 122.883 120.400 0.183 0.000 2.518 156 K HA 0.098 4.418 4.320 0.001 0.000 0.276 156 K C -0.330 176.256 176.600 -0.023 0.000 0.974 156 K CA 0.105 56.469 56.287 0.130 0.000 0.986 156 K CB 0.667 33.257 32.500 0.150 0.000 0.901 156 K HN 0.480 nan 8.250 nan 0.000 0.497 157 K N 2.068 122.428 120.400 -0.066 0.000 2.354 157 K HA 0.126 4.447 4.320 0.001 0.000 0.257 157 K C -0.259 176.304 176.600 -0.061 0.000 1.062 157 K CA 0.125 56.360 56.287 -0.087 0.000 0.971 157 K CB 0.377 32.793 32.500 -0.140 0.000 1.305 157 K HN 0.974 nan 8.250 nan 0.000 0.449 158 G N 4.670 113.441 108.800 -0.048 0.000 2.371 158 G HA2 -0.288 3.673 3.960 0.001 0.000 0.299 158 G HA3 -0.288 3.673 3.960 0.001 0.000 0.299 158 G C 0.019 174.905 174.900 -0.024 0.000 1.014 158 G CA 0.561 45.639 45.100 -0.037 0.000 1.097 158 G HN 1.017 nan 8.290 nan 0.000 0.512 159 N N -2.397 116.295 118.700 -0.013 0.000 2.926 159 N HA -0.177 4.563 4.740 0.001 0.000 0.249 159 N C -0.090 175.434 175.510 0.022 0.000 1.100 159 N CA 1.494 54.547 53.050 0.005 0.000 0.777 159 N CB -1.435 37.052 38.487 -0.000 0.000 1.112 159 N HN 1.068 nan 8.380 nan 0.000 0.552 160 S N -0.041 115.674 115.700 0.025 0.000 2.614 160 S HA 0.424 4.894 4.470 0.001 0.000 0.275 160 S C -1.662 172.979 174.600 0.068 0.000 1.161 160 S CA -0.506 57.719 58.200 0.041 0.000 0.969 160 S CB 0.961 64.158 63.200 -0.006 0.000 1.059 160 S HN 0.279 nan 8.310 nan 0.000 0.482 161 Y N 6.056 126.375 120.300 0.032 0.000 2.919 161 Y HA 0.457 5.007 4.550 0.001 0.000 0.341 161 Y C -2.542 173.419 175.900 0.101 0.000 1.045 161 Y CA -1.917 56.247 58.100 0.108 0.000 1.218 161 Y CB 0.682 39.252 38.460 0.182 0.000 1.137 161 Y HN 0.454 nan 8.280 nan 0.000 0.577 162 P HA -0.011 nan 4.420 nan 0.000 0.271 162 P C -0.710 176.770 177.300 0.301 0.000 1.233 162 P CA -0.303 62.865 63.100 0.114 0.000 0.789 162 P CB 0.660 32.326 31.700 -0.058 0.000 0.951 163 K N 1.912 122.439 120.400 0.212 0.000 2.447 163 K HA 0.091 4.412 4.320 0.001 0.000 0.281 163 K C -0.235 176.498 176.600 0.223 0.000 1.031 163 K CA -0.281 56.129 56.287 0.206 0.000 1.019 163 K CB -0.323 32.264 32.500 0.144 0.000 0.918 163 K HN 0.327 nan 8.250 nan 0.000 0.476 164 L N 1.511 122.848 121.223 0.190 0.000 2.357 164 L HA 0.505 4.845 4.340 0.001 0.000 0.273 164 L C -0.457 176.482 176.870 0.114 0.000 1.080 164 L CA 0.153 55.069 54.840 0.126 0.000 0.803 164 L CB 1.974 43.950 42.059 -0.137 0.000 1.174 164 L HN 0.454 nan 8.230 nan 0.000 0.443 165 S N 1.904 117.679 115.700 0.125 0.000 2.750 165 S HA 0.685 5.155 4.470 0.001 0.000 0.276 165 S C -1.061 173.595 174.600 0.092 0.000 1.165 165 S CA -0.635 57.636 58.200 0.118 0.000 1.047 165 S CB 0.396 63.656 63.200 0.100 0.000 1.056 165 S HN 0.785 nan 8.310 nan 0.000 0.481 166 K N 1.929 122.389 120.400 0.099 0.000 2.468 166 K HA 0.756 5.077 4.320 0.001 0.000 0.252 166 K C -1.368 175.329 176.600 0.161 0.000 0.932 166 K CA -0.357 55.924 56.287 -0.010 0.000 0.794 166 K CB 1.977 34.273 32.500 -0.340 0.000 1.241 166 K HN 0.473 nan 8.250 nan 0.000 0.428 167 S N 1.930 117.765 115.700 0.224 0.000 2.542 167 S HA 0.477 4.947 4.470 0.001 0.000 0.293 167 S C -1.792 173.133 174.600 0.543 0.000 1.089 167 S CA -0.667 57.757 58.200 0.374 0.000 0.961 167 S CB 1.013 64.339 63.200 0.209 0.000 1.062 167 S HN 0.495 nan 8.310 nan 0.000 0.483 168 Y N 2.348 122.885 120.300 0.395 0.000 2.331 168 Y HA 0.655 5.206 4.550 0.001 0.000 0.334 168 Y C -0.942 175.055 175.900 0.161 0.000 0.960 168 Y CA -1.151 57.097 58.100 0.247 0.000 1.130 168 Y CB 0.778 39.296 38.460 0.097 0.000 1.164 168 Y HN 0.714 nan 8.280 nan 0.000 0.458 169 I N 6.869 127.119 120.570 -0.533 0.000 2.312 169 I HA 0.329 4.499 4.170 0.001 0.000 0.290 169 I C -0.513 175.088 176.117 -0.860 0.000 1.008 169 I CA -0.419 60.597 61.300 -0.472 0.000 1.226 169 I CB 0.400 38.277 38.000 -0.205 0.000 1.371 169 I HN 0.728 nan 8.210 nan 0.000 0.468 170 N N 6.373 124.773 118.700 -0.500 0.000 2.412 170 N HA -0.067 4.674 4.740 0.001 0.000 0.279 170 N C 0.316 175.728 175.510 -0.162 0.000 1.287 170 N CA 0.138 53.042 53.050 -0.243 0.000 0.948 170 N CB 0.333 38.870 38.487 0.083 0.000 1.255 170 N HN 0.704 nan 8.380 nan 0.000 0.485 171 D N 1.777 122.073 120.400 -0.174 0.000 2.349 171 D HA -0.011 4.630 4.640 0.001 0.000 0.214 171 D C -0.158 176.102 176.300 -0.066 0.000 1.063 171 D CA 0.199 54.136 54.000 -0.104 0.000 0.847 171 D CB 0.214 40.948 40.800 -0.109 0.000 0.933 171 D HN 0.227 nan 8.370 nan 0.000 0.513 172 K N 0.460 120.830 120.400 -0.050 0.000 2.168 172 K HA 0.366 4.686 4.320 0.001 0.000 0.258 172 K C 1.318 177.912 176.600 -0.010 0.000 1.010 172 K CA -0.081 56.172 56.287 -0.057 0.000 0.929 172 K CB 0.938 33.392 32.500 -0.076 0.000 0.998 172 K HN 0.079 nan 8.250 nan 0.000 0.479 173 G N 1.150 109.945 108.800 -0.007 0.000 3.026 173 G HA2 -0.088 3.873 3.960 0.001 0.000 0.208 173 G HA3 -0.088 3.873 3.960 0.001 0.000 0.208 173 G C 0.318 175.233 174.900 0.025 0.000 1.169 173 G CA 0.308 45.412 45.100 0.006 0.000 0.788 173 G HN 0.591 nan 8.290 nan 0.000 0.533 174 K N -0.807 119.618 120.400 0.043 0.000 2.175 174 K HA 0.496 4.816 4.320 0.001 0.000 0.257 174 K C -1.040 175.621 176.600 0.101 0.000 1.026 174 K CA -0.973 55.353 56.287 0.064 0.000 0.866 174 K CB 1.298 33.834 32.500 0.060 0.000 1.474 174 K HN -0.040 nan 8.250 nan 0.000 0.442 175 E N 0.695 120.966 120.200 0.117 0.000 2.354 175 E HA 0.226 4.577 4.350 0.001 0.000 0.269 175 E C -0.978 175.749 176.600 0.212 0.000 1.036 175 E CA -0.557 55.938 56.400 0.158 0.000 0.876 175 E CB 1.557 31.347 29.700 0.151 0.000 1.009 175 E HN 0.188 nan 8.360 nan 0.000 0.416 176 V N 4.339 124.410 119.914 0.261 0.000 2.384 176 V HA 0.152 4.272 4.120 0.001 0.000 0.287 176 V C -0.580 175.700 176.094 0.310 0.000 1.020 176 V CA -0.745 61.752 62.300 0.328 0.000 0.850 176 V CB 1.353 33.433 31.823 0.429 0.000 0.987 176 V HN 0.459 nan 8.190 nan 0.000 0.436 177 L N 7.988 129.406 121.223 0.324 0.000 2.283 177 L HA 0.550 4.891 4.340 0.001 0.000 0.287 177 L C -0.365 176.705 176.870 0.333 0.000 1.073 177 L CA 0.483 55.533 54.840 0.351 0.000 0.822 177 L CB 1.064 43.309 42.059 0.309 0.000 1.186 177 L HN 0.429 nan 8.230 nan 0.000 0.436 178 V N 6.556 126.685 119.914 0.358 0.000 2.398 178 V HA 0.486 4.606 4.120 0.001 0.000 0.286 178 V C -0.071 176.334 176.094 0.518 0.000 1.026 178 V CA -0.524 61.986 62.300 0.350 0.000 0.868 178 V CB 1.362 33.406 31.823 0.368 0.000 0.982 178 V HN 0.605 nan 8.190 nan 0.000 0.443 179 L N 5.101 126.569 121.223 0.408 0.000 2.346 179 L HA 0.835 5.176 4.340 0.001 0.000 0.274 179 L C -0.502 176.599 176.870 0.385 0.000 1.007 179 L CA -0.047 54.981 54.840 0.315 0.000 0.818 179 L CB 1.724 43.865 42.059 0.136 0.000 1.284 179 L HN 0.890 nan 8.230 nan 0.000 0.424 180 W N 0.986 122.343 121.300 0.095 0.000 2.988 180 W HA 0.911 5.572 4.660 0.001 0.000 0.355 180 W C -0.814 175.697 176.519 -0.013 0.000 1.233 180 W CA -1.197 56.173 57.345 0.041 0.000 1.176 180 W CB 1.288 30.838 29.460 0.150 0.000 1.477 180 W HN 0.657 nan 8.180 nan 0.000 0.582 181 G N 1.230 110.066 108.800 0.061 0.000 2.667 181 G HA2 0.655 4.616 3.960 0.001 0.000 0.298 181 G HA3 0.655 4.616 3.960 0.001 0.000 0.298 181 G C -2.046 172.733 174.900 -0.201 0.000 1.377 181 G CA -1.106 43.883 45.100 -0.185 0.000 0.964 181 G HN 0.507 nan 8.290 nan 0.000 0.493 182 I N 1.924 122.301 120.570 -0.320 0.000 2.330 182 I HA 0.278 4.449 4.170 0.001 0.000 0.289 182 I C -0.009 175.828 176.117 -0.465 0.000 1.001 182 I CA -0.779 60.278 61.300 -0.404 0.000 1.193 182 I CB 1.146 38.870 38.000 -0.461 0.000 1.345 182 I HN 0.565 nan 8.210 nan 0.000 0.461 183 H N 6.811 125.558 119.070 -0.538 0.000 2.562 183 H HA 0.286 4.842 4.556 0.001 0.000 0.314 183 H C -0.905 174.172 175.328 -0.419 0.000 1.079 183 H CA -0.396 55.380 56.048 -0.453 0.000 1.349 183 H CB 0.815 30.362 29.762 -0.358 0.000 1.432 183 H HN 0.491 nan 8.280 nan 0.000 0.479 184 H N 6.702 125.449 119.070 -0.539 0.000 2.673 184 H HA 0.221 4.777 4.556 0.001 0.000 0.293 184 H C -2.370 172.682 175.328 -0.460 0.000 1.065 184 H CA -1.887 53.946 56.048 -0.357 0.000 1.236 184 H CB 1.272 30.955 29.762 -0.133 0.000 1.389 184 H HN 0.547 nan 8.280 nan 0.000 0.481 185 P HA -0.010 nan 4.420 nan 0.000 0.274 185 P C 0.985 178.326 177.300 0.068 0.000 1.246 185 P CA -0.166 62.902 63.100 -0.053 0.000 0.795 185 P CB 1.029 32.801 31.700 0.119 0.000 1.006 186 S N -0.838 114.938 115.700 0.127 0.000 2.395 186 S HA 0.014 4.485 4.470 0.001 0.000 0.225 186 S C 0.858 175.506 174.600 0.079 0.000 1.027 186 S CA 1.009 59.269 58.200 0.100 0.000 0.965 186 S CB -1.027 62.239 63.200 0.109 0.000 0.812 186 S HN 0.673 nan 8.310 nan 0.000 0.482 187 T N -2.250 112.355 114.554 0.086 0.000 2.907 187 T HA 0.597 4.948 4.350 0.001 0.000 0.290 187 T C 0.700 175.442 174.700 0.071 0.000 1.066 187 T CA -0.387 61.754 62.100 0.068 0.000 1.012 187 T CB 1.541 70.444 68.868 0.059 0.000 1.184 187 T HN -0.090 nan 8.240 nan 0.000 0.522 188 S N 0.011 115.745 115.700 0.057 0.000 2.382 188 S HA -0.004 4.467 4.470 0.001 0.000 0.228 188 S C 2.316 176.948 174.600 0.054 0.000 1.027 188 S CA 1.214 59.447 58.200 0.055 0.000 0.991 188 S CB -0.865 62.361 63.200 0.043 0.000 0.823 188 S HN 0.856 nan 8.310 nan 0.000 0.469 189 A N 1.486 124.333 122.820 0.045 0.000 1.855 189 A HA -0.128 4.193 4.320 0.001 0.000 0.215 189 A C 1.877 179.482 177.584 0.035 0.000 1.191 189 A CA 1.857 53.915 52.037 0.034 0.000 0.613 189 A CB -1.005 18.011 19.000 0.027 0.000 0.829 189 A HN 0.473 nan 8.150 nan 0.000 0.442 190 D N -0.826 119.606 120.400 0.053 0.000 2.133 190 D HA -0.260 4.380 4.640 0.001 0.000 0.192 190 D C 2.064 178.400 176.300 0.059 0.000 1.001 190 D CA 1.972 56.010 54.000 0.065 0.000 0.844 190 D CB -0.190 40.684 40.800 0.123 0.000 0.944 190 D HN 0.457 nan 8.370 nan 0.000 0.447 191 Q N 0.023 119.891 119.800 0.113 0.000 2.096 191 Q HA -0.205 4.135 4.340 0.001 0.000 0.204 191 Q C 2.047 178.120 176.000 0.121 0.000 0.982 191 Q CA 1.861 57.776 55.803 0.187 0.000 0.850 191 Q CB -0.491 28.351 28.738 0.172 0.000 0.901 191 Q HN 0.323 nan 8.270 nan 0.000 0.422 192 Q N -0.293 119.544 119.800 0.062 0.000 2.123 192 Q HA -0.096 4.245 4.340 0.001 0.000 0.199 192 Q C 2.023 178.015 176.000 -0.012 0.000 0.966 192 Q CA 1.841 57.667 55.803 0.038 0.000 0.845 192 Q CB -0.191 28.567 28.738 0.034 0.000 0.907 192 Q HN 0.583 nan 8.270 nan 0.000 0.439 193 S N -0.435 115.238 115.700 -0.045 0.000 2.428 193 S HA -0.034 4.436 4.470 0.001 0.000 0.230 193 S C 2.053 176.547 174.600 -0.177 0.000 1.014 193 S CA 0.622 58.770 58.200 -0.086 0.000 0.957 193 S CB -0.231 62.925 63.200 -0.073 0.000 0.784 193 S HN 0.346 nan 8.310 nan 0.000 0.499 194 L N -1.308 119.731 121.223 -0.306 0.000 2.200 194 L HA 0.213 4.553 4.340 0.001 0.000 0.200 194 L C 1.811 178.316 176.870 -0.609 0.000 1.072 194 L CA 0.880 55.340 54.840 -0.634 0.000 0.787 194 L CB -0.142 41.281 42.059 -1.060 0.000 0.957 194 L HN 0.298 nan 8.230 nan 0.000 0.459 195 Y N -2.401 117.921 120.300 0.036 0.000 2.426 195 Y HA 0.161 4.711 4.550 0.001 0.000 0.249 195 Y C 1.662 177.586 175.900 0.040 0.000 1.103 195 Y CA -0.075 58.032 58.100 0.013 0.000 1.256 195 Y CB 0.256 38.580 38.460 -0.226 0.000 1.208 195 Y HN 0.037 nan 8.280 nan 0.000 0.519 196 Q N 0.342 120.214 119.800 0.120 0.000 2.905 196 Q HA -0.321 4.019 4.340 0.001 0.000 0.188 196 Q C 0.890 176.942 176.000 0.087 0.000 2.676 196 Q CA 2.236 58.094 55.803 0.091 0.000 0.553 196 Q CB -1.757 27.040 28.738 0.098 0.000 0.513 196 Q HN 0.424 nan 8.270 nan 0.000 0.638 197 N N 0.022 118.778 118.700 0.092 0.000 2.223 197 N HA 0.028 4.769 4.740 0.001 0.000 0.185 197 N C 1.468 177.005 175.510 0.045 0.000 1.016 197 N CA 2.415 55.499 53.050 0.055 0.000 0.863 197 N CB -0.436 38.064 38.487 0.021 0.000 0.983 197 N HN 0.796 nan 8.380 nan 0.000 0.429 198 A N 0.190 123.043 122.820 0.054 0.000 1.467 198 A HA -0.266 4.055 4.320 0.001 0.000 0.224 198 A C 0.537 178.143 177.584 0.036 0.000 0.387 198 A CA 1.727 53.794 52.037 0.050 0.000 1.098 198 A CB -1.729 17.300 19.000 0.049 0.000 1.464 198 A HN 0.383 nan 8.150 nan 0.000 0.719 199 D N 1.183 121.606 120.400 0.038 0.000 2.467 199 D HA 0.526 5.167 4.640 0.001 0.000 0.220 199 D C 0.169 176.503 176.300 0.056 0.000 1.103 199 D CA 1.043 55.071 54.000 0.047 0.000 0.886 199 D CB 0.509 41.340 40.800 0.052 0.000 1.025 199 D HN 0.829 nan 8.370 nan 0.000 0.514 200 T N 0.094 114.666 114.554 0.031 0.000 2.907 200 T HA 0.753 5.104 4.350 0.001 0.000 0.290 200 T C -0.486 174.258 174.700 0.074 0.000 1.066 200 T CA -0.781 61.307 62.100 -0.020 0.000 1.012 200 T CB 1.849 70.586 68.868 -0.217 0.000 1.184 200 T HN 0.318 nan 8.240 nan 0.000 0.522 201 Y N -1.779 118.484 120.300 -0.062 0.000 2.670 201 Y HA 0.805 5.356 4.550 0.001 0.000 0.334 201 Y C -2.094 173.815 175.900 0.015 0.000 1.185 201 Y CA -1.605 56.495 58.100 0.001 0.000 1.053 201 Y CB 0.904 39.390 38.460 0.043 0.000 1.298 201 Y HN 0.580 nan 8.280 nan 0.000 0.459 202 V N 2.511 122.533 119.914 0.180 0.000 2.638 202 V HA 0.477 4.598 4.120 0.001 0.000 0.306 202 V C -1.590 174.784 176.094 0.466 0.000 1.052 202 V CA -0.694 61.699 62.300 0.155 0.000 0.885 202 V CB 1.792 33.646 31.823 0.052 0.000 0.999 202 V HN 0.743 nan 8.190 nan 0.000 0.424 203 F N 4.776 124.874 119.950 0.246 0.000 2.518 203 F HA 0.792 5.319 4.527 0.001 0.000 0.323 203 F C -0.720 175.089 175.800 0.016 0.000 1.129 203 F CA -0.540 57.573 58.000 0.189 0.000 0.920 203 F CB 1.848 40.966 39.000 0.196 0.000 1.160 203 F HN 0.261 nan 8.300 nan 0.000 0.440 204 V N 5.409 124.816 119.914 -0.844 0.000 2.407 204 V HA 0.751 4.871 4.120 0.001 0.000 0.291 204 V C 0.053 175.671 176.094 -0.794 0.000 1.018 204 V CA -0.552 61.228 62.300 -0.866 0.000 0.842 204 V CB 1.233 32.457 31.823 -0.998 0.000 0.996 204 V HN 0.957 nan 8.190 nan 0.000 0.426 205 G N 2.317 110.866 108.800 -0.419 0.000 2.482 205 G HA2 0.741 4.702 3.960 0.001 0.000 0.317 205 G HA3 0.741 4.702 3.960 0.001 0.000 0.317 205 G C -0.713 174.163 174.900 -0.040 0.000 1.241 205 G CA -0.197 44.877 45.100 -0.042 0.000 0.967 205 G HN 0.811 nan 8.290 nan 0.000 0.482 206 S N -0.336 115.397 115.700 0.055 0.000 2.843 206 S HA 0.590 5.060 4.470 0.001 0.000 0.301 206 S C 1.150 175.801 174.600 0.085 0.000 1.206 206 S CA 0.363 58.603 58.200 0.066 0.000 0.875 206 S CB 0.979 64.225 63.200 0.078 0.000 1.248 206 S HN 0.423 nan 8.310 nan 0.000 0.555 207 S N 0.347 116.095 115.700 0.080 0.000 2.388 207 S HA 0.149 4.620 4.470 0.001 0.000 0.223 207 S C 1.742 176.384 174.600 0.070 0.000 1.034 207 S CA 0.532 58.772 58.200 0.067 0.000 0.963 207 S CB -0.298 62.937 63.200 0.058 0.000 0.827 207 S HN 0.592 nan 8.310 nan 0.000 0.481 208 R N -0.976 119.580 120.500 0.092 0.000 2.161 208 R HA 0.175 4.515 4.340 0.001 0.000 0.213 208 R C -0.038 176.333 176.300 0.118 0.000 1.055 208 R CA 0.497 56.655 56.100 0.097 0.000 0.996 208 R CB 0.109 30.479 30.300 0.117 0.000 0.901 208 R HN 0.346 nan 8.270 nan 0.000 0.456 209 Y N -0.147 120.147 120.300 -0.009 0.000 2.429 209 Y HA 0.441 4.991 4.550 0.001 0.000 0.342 209 Y C -0.980 174.863 175.900 -0.094 0.000 1.004 209 Y CA -0.994 57.080 58.100 -0.043 0.000 1.075 209 Y CB 2.201 40.644 38.460 -0.028 0.000 1.214 209 Y HN -0.265 nan 8.280 nan 0.000 0.455 210 S N 5.631 121.103 115.700 -0.379 0.000 2.605 210 S HA 0.520 4.990 4.470 0.001 0.000 0.279 210 S C -1.917 172.339 174.600 -0.573 0.000 1.166 210 S CA -0.768 57.241 58.200 -0.317 0.000 0.975 210 S CB 0.500 63.680 63.200 -0.033 0.000 1.111 210 S HN 0.725 nan 8.310 nan 0.000 0.465 211 K N 3.182 123.147 120.400 -0.726 0.000 2.571 211 K HA 0.388 4.709 4.320 0.001 0.000 0.252 211 K C -1.690 174.390 176.600 -0.866 0.000 0.956 211 K CA -0.619 55.215 56.287 -0.754 0.000 0.822 211 K CB 1.465 33.456 32.500 -0.849 0.000 1.286 211 K HN 0.519 nan 8.250 nan 0.000 0.439 212 K N 3.757 123.860 120.400 -0.496 0.000 2.185 212 K HA 0.421 4.741 4.320 0.001 0.000 0.269 212 K C -1.347 175.033 176.600 -0.368 0.000 0.987 212 K CA -0.549 55.646 56.287 -0.153 0.000 0.865 212 K CB 0.627 33.210 32.500 0.138 0.000 1.090 212 K HN 0.328 nan 8.250 nan 0.000 0.450 213 F N 2.527 122.516 119.950 0.066 0.000 2.469 213 F HA 0.387 4.914 4.527 0.001 0.000 0.332 213 F C 0.019 175.868 175.800 0.081 0.000 1.103 213 F CA -0.925 57.098 58.000 0.037 0.000 0.979 213 F CB 1.689 40.670 39.000 -0.031 0.000 1.137 213 F HN 0.216 nan 8.300 nan 0.000 0.463 214 K N 5.030 125.578 120.400 0.248 0.000 2.507 214 K HA 0.417 4.737 4.320 0.001 0.000 0.253 214 K C -2.704 174.013 176.600 0.195 0.000 0.969 214 K CA -2.369 54.026 56.287 0.180 0.000 0.908 214 K CB 0.994 33.569 32.500 0.124 0.000 1.127 214 K HN 0.144 nan 8.250 nan 0.000 0.437 215 P HA -0.019 nan 4.420 nan 0.000 0.265 215 P C -1.027 176.414 177.300 0.235 0.000 1.193 215 P CA 0.129 63.318 63.100 0.148 0.000 0.765 215 P CB 0.612 32.259 31.700 -0.088 0.000 0.823 216 E N 2.902 123.348 120.200 0.410 0.000 2.014 216 E HA 0.290 4.640 4.350 0.001 0.000 0.275 216 E C -0.205 176.463 176.600 0.114 0.000 0.997 216 E CA -0.490 55.989 56.400 0.132 0.000 0.804 216 E CB 0.307 29.966 29.700 -0.069 0.000 1.090 216 E HN 0.431 nan 8.360 nan 0.000 0.401 217 I N 3.345 123.963 120.570 0.080 0.000 2.294 217 I HA 0.330 4.501 4.170 0.001 0.000 0.295 217 I C 0.042 176.188 176.117 0.048 0.000 1.098 217 I CA 0.126 61.464 61.300 0.064 0.000 1.277 217 I CB 0.597 38.635 38.000 0.062 0.000 1.434 217 I HN 0.468 nan 8.210 nan 0.000 0.498 218 A N 6.307 129.154 122.820 0.045 0.000 2.604 218 A HA 0.668 4.988 4.320 0.001 0.000 0.295 218 A C -0.784 176.825 177.584 0.042 0.000 1.067 218 A CA -0.611 51.447 52.037 0.036 0.000 0.683 218 A CB 0.912 19.924 19.000 0.020 0.000 1.281 218 A HN 0.500 nan 8.150 nan 0.000 0.407 219 I N 2.166 122.758 120.570 0.037 0.000 2.372 219 I HA 0.189 4.360 4.170 0.001 0.000 0.298 219 I C 0.565 176.700 176.117 0.029 0.000 1.137 219 I CA 0.029 61.352 61.300 0.038 0.000 1.314 219 I CB 0.052 38.072 38.000 0.034 0.000 1.444 219 I HN 0.535 nan 8.210 nan 0.000 0.541 220 R N 6.988 127.508 120.500 0.032 0.000 2.528 220 R HA 0.404 4.744 4.340 0.001 0.000 0.271 220 R C -2.355 173.958 176.300 0.021 0.000 1.056 220 R CA -1.463 54.651 56.100 0.023 0.000 1.117 220 R CB 0.023 30.339 30.300 0.027 0.000 1.085 220 R HN 0.226 nan 8.270 nan 0.000 0.530 221 P HA -0.016 nan 4.420 nan 0.000 0.265 221 P C -0.978 176.328 177.300 0.009 0.000 1.193 221 P CA 0.117 63.224 63.100 0.012 0.000 0.765 221 P CB 0.405 32.111 31.700 0.009 0.000 0.823 222 K N 1.822 122.225 120.400 0.006 0.000 2.402 222 K HA 0.127 4.448 4.320 0.001 0.000 0.279 222 K C -0.506 176.088 176.600 -0.010 0.000 1.082 222 K CA 0.165 56.451 56.287 -0.002 0.000 1.080 222 K CB -0.141 32.359 32.500 0.000 0.000 0.899 222 K HN 0.210 nan 8.250 nan 0.000 0.469 223 V N 5.333 125.233 119.914 -0.024 0.000 2.326 223 V HA 0.226 4.347 4.120 0.001 0.000 0.281 223 V C 0.263 176.322 176.094 -0.057 0.000 1.015 223 V CA -0.805 61.478 62.300 -0.029 0.000 0.823 223 V CB 0.892 32.704 31.823 -0.018 0.000 1.009 223 V HN 0.859 nan 8.190 nan 0.000 0.436 224 R N 3.190 123.666 120.500 -0.040 0.000 3.422 224 R HA -0.207 4.133 4.340 0.001 0.000 0.267 224 R C 0.213 176.481 176.300 -0.054 0.000 1.074 224 R CA 0.648 56.723 56.100 -0.043 0.000 0.718 224 R CB -1.412 28.860 30.300 -0.047 0.000 1.157 224 R HN 0.929 nan 8.270 nan 0.000 0.440 225 D N -1.330 119.048 120.400 -0.036 0.000 3.028 225 D HA -0.151 4.490 4.640 0.001 0.000 0.207 225 D C -0.603 175.677 176.300 -0.032 0.000 1.100 225 D CA 1.757 55.744 54.000 -0.022 0.000 0.995 225 D CB -0.255 40.541 40.800 -0.006 0.000 1.108 225 D HN 0.363 nan 8.370 nan 0.000 0.421 226 Q N 0.089 119.840 119.800 -0.082 0.000 2.347 226 Q HA 0.337 4.677 4.340 0.001 0.000 0.262 226 Q C 0.731 176.716 176.000 -0.024 0.000 0.980 226 Q CA -0.040 55.700 55.803 -0.104 0.000 0.867 226 Q CB 1.248 29.748 28.738 -0.398 0.000 1.242 226 Q HN 0.350 nan 8.270 nan 0.000 0.453 227 E N 1.045 121.271 120.200 0.043 0.000 2.474 227 E HA 0.113 4.464 4.350 0.001 0.000 0.194 227 E C 0.625 177.285 176.600 0.101 0.000 1.041 227 E CA 0.011 56.447 56.400 0.061 0.000 0.874 227 E CB 0.693 30.430 29.700 0.062 0.000 0.914 227 E HN 0.612 nan 8.360 nan 0.000 0.498 228 G N 0.382 109.283 108.800 0.169 0.000 2.552 228 G HA2 0.507 4.468 3.960 0.001 0.000 0.318 228 G HA3 0.507 4.468 3.960 0.001 0.000 0.318 228 G C -0.297 174.783 174.900 0.301 0.000 1.240 228 G CA -0.547 44.707 45.100 0.257 0.000 1.002 228 G HN -0.119 nan 8.290 nan 0.000 0.493 229 R N -0.776 119.927 120.500 0.337 0.000 2.771 229 R HA 0.522 4.862 4.340 0.001 0.000 0.274 229 R C -1.251 175.249 176.300 0.334 0.000 0.987 229 R CA -0.897 55.405 56.100 0.337 0.000 0.908 229 R CB 2.066 32.457 30.300 0.152 0.000 1.213 229 R HN 0.563 nan 8.270 nan 0.000 0.468 230 M N 2.359 122.068 119.600 0.183 0.000 2.067 230 M HA 0.356 4.836 4.480 0.001 0.000 0.286 230 M C -1.332 174.593 176.300 -0.626 0.000 0.922 230 M CA -0.635 54.521 55.300 -0.240 0.000 0.937 230 M CB 1.146 33.482 32.600 -0.441 0.000 1.550 230 M HN 0.326 nan 8.290 nan 0.000 0.433 231 N N 3.187 121.652 118.700 -0.392 0.000 2.529 231 N HA 0.317 5.057 4.740 0.001 0.000 0.278 231 N C -1.795 173.246 175.510 -0.781 0.000 1.146 231 N CA 0.272 53.057 53.050 -0.442 0.000 0.980 231 N CB 0.583 39.072 38.487 0.004 0.000 1.124 231 N HN 0.409 nan 8.380 nan 0.000 0.458 232 Y N 1.546 121.508 120.300 -0.563 0.000 2.335 232 Y HA 0.421 4.971 4.550 0.001 0.000 0.338 232 Y C -0.552 174.724 175.900 -1.041 0.000 0.977 232 Y CA -0.626 56.977 58.100 -0.830 0.000 1.114 232 Y CB 0.767 38.499 38.460 -1.214 0.000 1.182 232 Y HN 0.402 nan 8.280 nan 0.000 0.463 233 Y N 2.512 122.364 120.300 -0.746 0.000 2.536 233 Y HA 0.550 5.101 4.550 0.001 0.000 0.347 233 Y C -0.514 174.812 175.900 -0.956 0.000 1.000 233 Y CA -1.588 55.962 58.100 -0.917 0.000 1.051 233 Y CB 1.955 39.566 38.460 -1.416 0.000 1.259 233 Y HN 0.688 nan 8.280 nan 0.000 0.468 234 W N 0.098 121.106 121.300 -0.488 0.000 3.075 234 W HA 0.789 5.449 4.660 0.001 0.000 0.334 234 W C -1.967 174.608 176.519 0.094 0.000 1.243 234 W CA -1.116 56.139 57.345 -0.150 0.000 1.170 234 W CB 1.616 31.120 29.460 0.074 0.000 1.452 234 W HN 0.587 nan 8.180 nan 0.000 0.572 235 T N 1.182 115.951 114.554 0.359 0.000 2.886 235 T HA 0.479 4.829 4.350 0.001 0.000 0.330 235 T C -1.841 173.103 174.700 0.406 0.000 1.488 235 T CA -0.622 61.588 62.100 0.183 0.000 1.054 235 T CB 1.281 70.140 68.868 -0.015 0.000 1.348 235 T HN 0.441 nan 8.240 nan 0.000 0.489 236 L N 3.548 124.986 121.223 0.358 0.000 2.265 236 L HA 0.594 4.934 4.340 0.001 0.000 0.289 236 L C -0.189 176.826 176.870 0.241 0.000 1.033 236 L CA -0.960 54.079 54.840 0.331 0.000 0.814 236 L CB 1.662 43.920 42.059 0.332 0.000 1.203 236 L HN 0.379 nan 8.230 nan 0.000 0.423 237 V N 3.628 123.685 119.914 0.238 0.000 2.368 237 V HA 0.143 4.264 4.120 0.001 0.000 0.266 237 V C 0.571 176.774 176.094 0.182 0.000 1.045 237 V CA -0.751 61.671 62.300 0.204 0.000 0.899 237 V CB 0.628 32.594 31.823 0.237 0.000 1.006 237 V HN 0.632 nan 8.190 nan 0.000 0.470 238 E N 6.842 127.127 120.200 0.141 0.000 2.418 238 E HA 0.134 4.485 4.350 0.001 0.000 0.261 238 E C -2.228 174.430 176.600 0.095 0.000 1.070 238 E CA -1.437 55.030 56.400 0.113 0.000 0.931 238 E CB 0.467 30.221 29.700 0.091 0.000 0.954 238 E HN 0.423 nan 8.360 nan 0.000 0.439 239 P HA -0.070 nan 4.420 nan 0.000 0.265 239 P C 0.689 178.006 177.300 0.029 0.000 1.193 239 P CA 0.761 63.893 63.100 0.053 0.000 0.765 239 P CB 0.454 32.180 31.700 0.042 0.000 0.823 240 G N 1.594 110.396 108.800 0.004 0.000 2.199 240 G HA2 -0.217 3.743 3.960 0.001 0.000 0.254 240 G HA3 -0.217 3.743 3.960 0.001 0.000 0.254 240 G C 0.085 174.979 174.900 -0.011 0.000 0.982 240 G CA 0.259 45.350 45.100 -0.015 0.000 0.632 240 G HN 0.666 nan 8.290 nan 0.000 0.529 241 D N 0.487 120.896 120.400 0.015 0.000 2.225 241 D HA 0.513 5.154 4.640 0.001 0.000 0.249 241 D C 0.232 176.545 176.300 0.022 0.000 1.052 241 D CA -0.361 53.657 54.000 0.031 0.000 0.909 241 D CB 0.785 41.624 40.800 0.064 0.000 1.186 241 D HN 0.205 nan 8.370 nan 0.000 0.431 242 K N 3.092 123.510 120.400 0.031 0.000 2.156 242 K HA 0.424 4.744 4.320 0.001 0.000 0.271 242 K C -0.672 175.986 176.600 0.097 0.000 0.995 242 K CA -0.712 55.603 56.287 0.046 0.000 0.890 242 K CB 1.041 33.566 32.500 0.041 0.000 1.073 242 K HN 0.507 nan 8.250 nan 0.000 0.454 243 I N 2.559 123.229 120.570 0.167 0.000 2.406 243 I HA 0.208 4.379 4.170 0.001 0.000 0.290 243 I C -0.962 175.270 176.117 0.192 0.000 0.999 243 I CA -0.238 61.145 61.300 0.138 0.000 1.124 243 I CB 1.952 40.059 38.000 0.177 0.000 1.289 243 I HN 0.547 nan 8.210 nan 0.000 0.441 244 T N 6.722 121.277 114.554 0.002 0.000 2.848 244 T HA 0.586 4.936 4.350 0.001 0.000 0.285 244 T C -1.225 173.387 174.700 -0.146 0.000 0.995 244 T CA -0.257 61.892 62.100 0.083 0.000 0.970 244 T CB 0.464 69.408 68.868 0.126 0.000 0.976 244 T HN 0.315 nan 8.240 nan 0.000 0.441 245 F N 2.961 122.947 119.950 0.060 0.000 2.469 245 F HA 0.632 5.160 4.527 0.001 0.000 0.332 245 F C 0.514 176.345 175.800 0.051 0.000 1.103 245 F CA -0.860 57.135 58.000 -0.010 0.000 0.979 245 F CB 1.932 40.886 39.000 -0.077 0.000 1.137 245 F HN 0.520 nan 8.300 nan 0.000 0.463 246 E N 1.929 122.266 120.200 0.227 0.000 2.308 246 E HA 0.820 5.171 4.350 0.001 0.000 0.275 246 E C -1.764 174.884 176.600 0.080 0.000 0.890 246 E CA -0.777 55.737 56.400 0.189 0.000 0.754 246 E CB 2.170 32.033 29.700 0.271 0.000 1.207 246 E HN 0.788 nan 8.360 nan 0.000 0.426 247 A N 1.571 124.355 122.820 -0.060 0.000 2.608 247 A HA 0.516 4.836 4.320 0.001 0.000 0.292 247 A C -0.339 177.095 177.584 -0.251 0.000 1.066 247 A CA -0.345 51.526 52.037 -0.276 0.000 0.676 247 A CB 1.640 20.548 19.000 -0.153 0.000 1.277 247 A HN 0.580 nan 8.150 nan 0.000 0.413 248 T N -1.792 112.471 114.554 -0.484 0.000 3.200 248 T HA 0.595 4.946 4.350 0.001 0.000 0.284 248 T C 0.632 174.934 174.700 -0.662 0.000 1.009 248 T CA 0.538 62.468 62.100 -0.284 0.000 0.907 248 T CB -0.162 68.573 68.868 -0.222 0.000 1.120 248 T HN 2.564 nan 8.240 nan 0.000 0.534 249 G N 1.183 109.359 108.800 -1.040 0.000 2.339 249 G HA2 0.303 4.263 3.960 0.001 0.000 0.381 249 G HA3 0.303 4.263 3.960 0.001 0.000 0.381 249 G C -0.407 173.876 174.900 -1.029 0.000 1.400 249 G CA -0.297 43.891 45.100 -1.522 0.000 1.002 249 G HN 0.248 nan 8.290 nan 0.000 0.633 250 N N -2.777 115.093 118.700 -1.383 0.000 2.909 250 N HA -0.178 4.563 4.740 0.001 0.000 0.242 250 N C 0.053 175.337 175.510 -0.377 0.000 0.975 250 N CA 1.261 53.800 53.050 -0.851 0.000 0.921 250 N CB -0.896 37.181 38.487 -0.682 0.000 1.112 250 N HN 1.181 nan 8.380 nan 0.000 0.581 251 L N 0.932 122.002 121.223 -0.255 0.000 2.276 251 L HA 0.523 4.864 4.340 0.001 0.000 0.286 251 L C -0.403 176.423 176.870 -0.073 0.000 1.061 251 L CA -0.673 54.086 54.840 -0.135 0.000 0.807 251 L CB 1.407 43.398 42.059 -0.114 0.000 1.177 251 L HN -0.042 nan 8.230 nan 0.000 0.429 252 V N 6.827 126.697 119.914 -0.074 0.000 2.240 252 V HA 0.220 4.341 4.120 0.001 0.000 0.265 252 V C 0.263 176.366 176.094 0.014 0.000 1.073 252 V CA -0.610 61.666 62.300 -0.040 0.000 0.857 252 V CB 0.811 32.575 31.823 -0.098 0.000 1.114 252 V HN 0.681 nan 8.190 nan 0.000 0.469 253 V N 3.878 123.721 119.914 -0.119 0.000 3.032 253 V HA 0.278 4.398 4.120 0.001 0.000 0.307 253 V C -2.147 173.938 176.094 -0.015 0.000 1.097 253 V CA -1.223 60.957 62.300 -0.200 0.000 1.191 253 V CB -0.067 31.441 31.823 -0.525 0.000 0.964 253 V HN 0.585 nan 8.190 nan 0.000 0.494 254 P HA 0.396 nan 4.420 nan 0.000 0.278 254 P C -0.065 177.298 177.300 0.106 0.000 1.238 254 P CA -0.413 62.711 63.100 0.040 0.000 0.794 254 P CB 1.159 32.825 31.700 -0.055 0.000 0.955 255 R N 1.503 121.981 120.500 -0.037 0.000 2.197 255 R HA 0.191 4.531 4.340 0.001 0.000 0.188 255 R C -0.188 175.785 176.300 -0.545 0.000 1.015 255 R CA 0.242 56.234 56.100 -0.180 0.000 1.132 255 R CB 0.301 30.499 30.300 -0.169 0.000 1.134 255 R HN 0.407 nan 8.270 nan 0.000 0.560 256 Y N 0.558 120.681 120.300 -0.295 0.000 2.335 256 Y HA 0.601 5.151 4.550 0.001 0.000 0.338 256 Y C -0.024 175.403 175.900 -0.789 0.000 0.977 256 Y CA -0.912 56.847 58.100 -0.569 0.000 1.114 256 Y CB 2.067 40.231 38.460 -0.494 0.000 1.182 256 Y HN 0.182 nan 8.280 nan 0.000 0.463 257 A N 3.154 125.362 122.820 -1.020 0.000 2.346 257 A HA 0.893 5.214 4.320 0.001 0.000 0.313 257 A C -1.755 175.220 177.584 -1.016 0.000 1.140 257 A CA -0.654 50.816 52.037 -0.944 0.000 0.826 257 A CB 0.869 19.245 19.000 -1.040 0.000 1.332 257 A HN 0.611 nan 8.150 nan 0.000 0.457 258 F N 0.118 120.013 119.950 -0.092 0.000 2.539 258 F HA 0.574 5.102 4.527 0.001 0.000 0.328 258 F C 0.580 176.522 175.800 0.237 0.000 1.148 258 F CA -0.411 57.649 58.000 0.099 0.000 0.940 258 F CB 1.908 40.937 39.000 0.049 0.000 1.194 258 F HN 0.659 nan 8.300 nan 0.000 0.438 259 A N 6.679 129.782 122.820 0.471 0.000 2.354 259 A HA 0.805 5.125 4.320 0.001 0.000 0.281 259 A C -0.166 177.559 177.584 0.235 0.000 1.174 259 A CA -0.279 51.949 52.037 0.319 0.000 0.828 259 A CB 0.197 19.318 19.000 0.201 0.000 1.099 259 A HN 0.862 nan 8.150 nan 0.000 0.516 260 M N 0.862 120.566 119.600 0.174 0.000 2.664 260 M HA 0.741 5.222 4.480 0.001 0.000 0.279 260 M C -1.540 174.788 176.300 0.046 0.000 1.275 260 M CA -0.726 54.631 55.300 0.096 0.000 0.829 260 M CB 2.058 34.712 32.600 0.090 0.000 1.727 260 M HN 0.322 nan 8.290 nan 0.000 0.459 261 E N 2.068 122.257 120.200 -0.018 0.000 2.267 261 E HA 0.411 4.761 4.350 0.001 0.000 0.248 261 E C -1.342 175.212 176.600 -0.076 0.000 0.899 261 E CA -0.347 56.034 56.400 -0.032 0.000 0.764 261 E CB 1.884 31.563 29.700 -0.036 0.000 1.227 261 E HN 0.628 nan 8.360 nan 0.000 0.421 262 R N 2.051 122.525 120.500 -0.043 0.000 2.449 262 R HA 0.164 4.504 4.340 0.001 0.000 0.296 262 R C 0.212 176.476 176.300 -0.060 0.000 1.047 262 R CA -0.100 55.966 56.100 -0.057 0.000 1.018 262 R CB 0.401 30.695 30.300 -0.011 0.000 0.962 262 R HN 0.220 nan 8.270 nan 0.000 0.428 263 N N 0.850 119.496 118.700 -0.090 0.000 2.492 263 N HA 0.239 4.980 4.740 0.001 0.000 0.289 263 N C 0.733 176.220 175.510 -0.040 0.000 1.133 263 N CA 0.467 53.474 53.050 -0.072 0.000 0.961 263 N CB 1.361 39.785 38.487 -0.104 0.000 1.186 263 N HN 0.594 nan 8.380 nan 0.000 0.493 264 A N 2.050 124.855 122.820 -0.026 0.000 2.623 264 A HA -0.098 4.222 4.320 0.001 0.000 0.245 264 A C 0.782 178.360 177.584 -0.009 0.000 1.768 264 A CA 2.049 54.078 52.037 -0.013 0.000 1.045 264 A CB -1.478 17.515 19.000 -0.012 0.000 0.578 264 A HN 0.767 nan 8.150 nan 0.000 0.475 265 G N -2.793 106.002 108.800 -0.008 0.000 2.513 265 G HA2 0.650 4.610 3.960 0.001 0.000 0.282 265 G HA3 0.650 4.610 3.960 0.001 0.000 0.282 265 G C -0.362 174.533 174.900 -0.008 0.000 1.397 265 G CA 0.541 45.637 45.100 -0.006 0.000 1.291 265 G HN 1.682 nan 8.290 nan 0.000 0.596 266 G N 0.181 108.994 108.800 0.021 0.000 2.634 266 G HA2 0.576 4.537 3.960 0.001 0.000 0.309 266 G HA3 0.576 4.537 3.960 0.001 0.000 0.309 266 G C -1.737 173.184 174.900 0.034 0.000 1.299 266 G CA -0.728 44.373 45.100 0.002 0.000 0.798 266 G HN 0.651 nan 8.290 nan 0.000 0.490 267 I N 0.815 121.374 120.570 -0.018 0.000 2.355 267 I HA 0.409 4.580 4.170 0.001 0.000 0.288 267 I C -0.295 175.803 176.117 -0.032 0.000 0.999 267 I CA -0.298 60.983 61.300 -0.032 0.000 1.163 267 I CB 1.788 39.727 38.000 -0.102 0.000 1.316 267 I HN 0.234 nan 8.210 nan 0.000 0.454 268 I N 7.095 127.681 120.570 0.027 0.000 2.312 268 I HA 0.292 4.463 4.170 0.001 0.000 0.291 268 I C -0.170 175.917 176.117 -0.049 0.000 1.031 268 I CA -0.234 61.059 61.300 -0.012 0.000 1.293 268 I CB 0.654 38.674 38.000 0.032 0.000 1.403 268 I HN 0.404 nan 8.210 nan 0.000 0.484 269 I N 6.997 127.523 120.570 -0.074 0.000 2.287 269 I HA 0.214 4.384 4.170 0.001 0.000 0.290 269 I C 0.149 176.231 176.117 -0.058 0.000 1.069 269 I CA 0.154 61.408 61.300 -0.076 0.000 1.237 269 I CB 0.457 38.416 38.000 -0.069 0.000 1.418 269 I HN 0.563 nan 8.210 nan 0.000 0.481 270 S N 3.775 119.448 115.700 -0.046 0.000 2.550 270 S HA 0.317 4.788 4.470 0.001 0.000 0.270 270 S C -0.080 174.528 174.600 0.013 0.000 1.145 270 S CA -0.815 57.375 58.200 -0.017 0.000 0.852 270 S CB 2.176 65.365 63.200 -0.019 0.000 1.119 270 S HN 0.496 nan 8.310 nan 0.000 0.465 271 D N 1.641 122.055 120.400 0.023 0.000 2.348 271 D HA 0.068 4.709 4.640 0.001 0.000 0.211 271 D C 0.930 177.262 176.300 0.053 0.000 0.998 271 D CA 0.970 54.994 54.000 0.040 0.000 0.873 271 D CB 0.055 40.872 40.800 0.029 0.000 0.925 271 D HN 0.816 nan 8.370 nan 0.000 0.524 272 T N 1.361 115.945 114.554 0.051 0.000 2.902 272 T HA 0.161 4.512 4.350 0.001 0.000 0.301 272 T C -2.389 172.355 174.700 0.074 0.000 1.012 272 T CA -1.316 60.821 62.100 0.061 0.000 1.151 272 T CB 1.398 70.296 68.868 0.050 0.000 0.946 272 T HN -0.130 nan 8.240 nan 0.000 0.542 273 P HA 0.211 nan 4.420 nan 0.000 0.275 273 P C -0.079 177.279 177.300 0.097 0.000 1.228 273 P CA -0.590 62.541 63.100 0.051 0.000 0.786 273 P CB 0.977 32.738 31.700 0.102 0.000 0.927 274 V N 4.143 124.014 119.914 -0.072 0.000 2.530 274 V HA 0.216 4.337 4.120 0.001 0.000 0.282 274 V C -0.378 175.599 176.094 -0.193 0.000 1.048 274 V CA 0.340 62.598 62.300 -0.071 0.000 0.997 274 V CB -0.222 31.505 31.823 -0.160 0.000 0.987 274 V HN 0.606 nan 8.190 nan 0.000 0.477 275 H N 3.257 122.315 119.070 -0.021 0.000 2.949 275 H HA 0.466 5.023 4.556 0.001 0.000 0.310 275 H C -0.007 175.317 175.328 -0.006 0.000 1.405 275 H CA -0.502 55.537 56.048 -0.016 0.000 1.253 275 H CB 1.319 31.080 29.762 -0.002 0.000 1.932 275 H HN 0.574 nan 8.280 nan 0.000 0.602 276 D N 0.741 121.230 120.400 0.148 0.000 2.336 276 D HA 0.047 4.688 4.640 0.001 0.000 0.228 276 D C -0.268 176.079 176.300 0.078 0.000 1.120 276 D CA -0.009 54.038 54.000 0.078 0.000 0.839 276 D CB -0.419 40.414 40.800 0.055 0.000 0.932 276 D HN 0.401 nan 8.370 nan 0.000 0.509 277 c N 0.275 118.934 118.600 0.098 0.000 2.601 277 c HA 0.483 5.053 4.570 0.001 0.000 0.409 277 c C 0.427 174.556 174.090 0.064 0.000 1.293 277 c CA -1.350 55.020 56.329 0.069 0.000 2.101 277 c CB 0.169 42.717 42.510 0.064 0.000 2.639 277 c HN 0.098 nan 8.230 nan 0.000 0.592 278 N N 2.062 120.791 118.700 0.048 0.000 2.444 278 N HA 0.565 5.306 4.740 0.001 0.000 0.262 278 N C 0.007 175.539 175.510 0.037 0.000 0.974 278 N CA 0.227 53.304 53.050 0.044 0.000 0.933 278 N CB 2.032 40.538 38.487 0.032 0.000 1.137 278 N HN 1.033 nan 8.380 nan 0.000 0.498 279 T N -2.217 112.361 114.554 0.039 0.000 2.907 279 T HA 0.453 4.804 4.350 0.001 0.000 0.290 279 T C 1.037 175.743 174.700 0.010 0.000 1.066 279 T CA -0.558 61.556 62.100 0.022 0.000 1.012 279 T CB 1.562 70.441 68.868 0.019 0.000 1.184 279 T HN 0.350 nan 8.240 nan 0.000 0.522 280 T N -2.566 111.986 114.554 -0.003 0.000 2.990 280 T HA 0.269 4.619 4.350 0.001 0.000 0.250 280 T C 0.622 175.303 174.700 -0.031 0.000 1.041 280 T CA -0.107 61.985 62.100 -0.013 0.000 1.010 280 T CB -0.291 68.571 68.868 -0.009 0.000 1.003 280 T HN 0.805 nan 8.240 nan 0.000 0.499 281 c N 1.998 120.576 118.600 -0.036 0.000 2.481 281 c HA 0.771 5.342 4.570 0.001 0.000 0.324 281 c C -1.328 172.714 174.090 -0.080 0.000 1.170 281 c CA -0.504 55.791 56.329 -0.057 0.000 1.361 281 c CB 0.956 43.448 42.510 -0.030 0.000 1.977 281 c HN 0.583 nan 8.230 nan 0.000 0.459 282 Q N 2.793 122.502 119.800 -0.152 0.000 2.342 282 Q HA 0.755 5.096 4.340 0.001 0.000 0.267 282 Q C -0.576 175.297 176.000 -0.213 0.000 1.038 282 Q CA 0.124 55.803 55.803 -0.207 0.000 0.832 282 Q CB 2.077 30.577 28.738 -0.397 0.000 1.323 282 Q HN 0.818 nan 8.270 nan 0.000 0.448 283 T N 4.699 119.135 114.554 -0.197 0.000 2.893 283 T HA 0.381 4.731 4.350 0.001 0.000 0.291 283 T C -2.081 172.448 174.700 -0.286 0.000 1.028 283 T CA -1.588 60.362 62.100 -0.250 0.000 0.995 283 T CB 1.545 70.306 68.868 -0.178 0.000 1.051 283 T HN 0.429 nan 8.240 nan 0.000 0.470 284 P HA -0.053 nan 4.420 nan 0.000 0.218 284 P C 1.216 178.414 177.300 -0.170 0.000 1.148 284 P CA 0.977 63.907 63.100 -0.283 0.000 0.822 284 P CB 0.318 31.784 31.700 -0.390 0.000 0.784 285 K N -1.189 119.088 120.400 -0.205 0.000 2.296 285 K HA 0.180 4.501 4.320 0.001 0.000 0.200 285 K C 0.752 177.153 176.600 -0.331 0.000 1.048 285 K CA 0.750 56.903 56.287 -0.223 0.000 0.966 285 K CB 0.034 32.371 32.500 -0.272 0.000 0.754 285 K HN 0.196 nan 8.250 nan 0.000 0.466 286 G N -0.881 107.753 108.800 -0.278 0.000 2.368 286 G HA2 0.327 4.288 3.960 0.001 0.000 0.302 286 G HA3 0.327 4.288 3.960 0.001 0.000 0.302 286 G C -1.851 173.014 174.900 -0.058 0.000 1.329 286 G CA -0.483 44.566 45.100 -0.086 0.000 0.935 286 G HN 0.171 nan 8.290 nan 0.000 0.590 287 A N -0.083 122.768 122.820 0.052 0.000 2.312 287 A HA 0.804 5.124 4.320 0.001 0.000 0.326 287 A C 0.452 178.083 177.584 0.078 0.000 1.172 287 A CA -0.454 51.603 52.037 0.033 0.000 0.821 287 A CB 0.475 19.492 19.000 0.029 0.000 1.166 287 A HN 1.810 nan 8.150 nan 0.000 0.493 288 I N 0.073 120.673 120.570 0.051 0.000 2.336 288 I HA 0.415 4.585 4.170 0.001 0.000 0.292 288 I C -0.517 175.621 176.117 0.034 0.000 0.991 288 I CA -0.654 60.684 61.300 0.064 0.000 1.227 288 I CB 1.595 39.640 38.000 0.074 0.000 1.366 288 I HN 0.524 nan 8.210 nan 0.000 0.466 289 N N 5.708 124.427 118.700 0.032 0.000 3.034 289 N HA 0.136 4.877 4.740 0.001 0.000 0.265 289 N C 0.674 176.191 175.510 0.011 0.000 1.166 289 N CA 0.074 53.134 53.050 0.016 0.000 1.081 289 N CB 0.115 38.610 38.487 0.013 0.000 1.378 289 N HN 0.828 nan 8.380 nan 0.000 0.520 290 T N 0.480 115.038 114.554 0.007 0.000 1.763 290 T HA -0.355 3.995 4.350 0.001 0.000 0.105 290 T C 1.273 175.966 174.700 -0.012 0.000 2.002 290 T CA 1.919 64.017 62.100 -0.003 0.000 0.925 290 T CB -1.054 67.806 68.868 -0.013 0.000 0.847 290 T HN 0.600 nan 8.240 nan 0.000 0.375 291 S N -0.425 115.262 115.700 -0.023 0.000 1.552 291 S HA -0.214 4.256 4.470 0.001 0.000 0.237 291 S C 0.306 174.876 174.600 -0.051 0.000 0.756 291 S CA 1.414 59.596 58.200 -0.030 0.000 1.349 291 S CB -1.955 61.234 63.200 -0.018 0.000 1.675 291 S HN 0.554 nan 8.310 nan 0.000 0.517 292 L N 3.221 124.414 121.223 -0.050 0.000 2.452 292 L HA 0.250 4.591 4.340 0.001 0.000 0.267 292 L C -0.960 175.809 176.870 -0.169 0.000 1.188 292 L CA -0.846 53.944 54.840 -0.084 0.000 0.821 292 L CB 0.193 42.231 42.059 -0.034 0.000 1.102 292 L HN 0.325 nan 8.230 nan 0.000 0.470 293 P HA -0.007 nan 4.420 nan 0.000 0.227 293 P C -0.208 176.654 177.300 -0.730 0.000 1.161 293 P CA 0.996 63.716 63.100 -0.633 0.000 0.788 293 P CB 0.296 31.407 31.700 -0.982 0.000 0.822 294 F N -0.193 119.758 119.950 0.002 0.000 2.575 294 F HA 0.699 5.227 4.527 0.001 0.000 0.330 294 F C 0.612 176.414 175.800 0.004 0.000 1.056 294 F CA -0.993 57.004 58.000 -0.006 0.000 0.964 294 F CB 1.077 40.061 39.000 -0.027 0.000 1.258 294 F HN -0.248 nan 8.300 nan 0.000 0.484 295 Q N 1.669 121.594 119.800 0.209 0.000 2.479 295 Q HA 0.263 4.604 4.340 0.001 0.000 0.276 295 Q C -1.757 174.285 176.000 0.070 0.000 0.989 295 Q CA -0.541 55.347 55.803 0.143 0.000 0.864 295 Q CB 2.018 30.855 28.738 0.165 0.000 1.444 295 Q HN 0.812 nan 8.270 nan 0.000 0.388 296 N N 3.447 122.198 118.700 0.085 0.000 2.241 296 N HA 0.121 4.862 4.740 0.001 0.000 0.238 296 N C 0.618 176.292 175.510 0.274 0.000 1.244 296 N CA -0.119 52.949 53.050 0.029 0.000 0.880 296 N CB 0.383 38.836 38.487 -0.056 0.000 1.179 296 N HN 0.446 nan 8.380 nan 0.000 0.513 297 I N 0.111 120.866 120.570 0.307 0.000 2.206 297 I HA 0.029 4.199 4.170 0.001 0.000 0.239 297 I C 0.351 176.596 176.117 0.214 0.000 1.078 297 I CA 1.326 62.776 61.300 0.250 0.000 1.367 297 I CB -0.876 37.251 38.000 0.212 0.000 1.078 297 I HN 0.320 nan 8.210 nan 0.000 0.413 298 H N -0.482 118.637 119.070 0.081 0.000 3.038 298 H HA 0.205 4.761 4.556 0.001 0.000 0.362 298 H C -2.112 172.841 175.328 -0.625 0.000 1.167 298 H CA -1.091 54.808 56.048 -0.249 0.000 1.197 298 H CB 2.987 32.639 29.762 -0.182 0.000 1.840 298 H HN -0.233 nan 8.280 nan 0.000 0.540 299 P HA -0.035 nan 4.420 nan 0.000 0.214 299 P C 0.369 177.598 177.300 -0.118 0.000 1.162 299 P CA 0.693 63.372 63.100 -0.703 0.000 0.874 299 P CB 0.463 31.805 31.700 -0.597 0.000 0.784 300 I N 0.855 121.493 120.570 0.112 0.000 2.436 300 I HA 0.145 4.315 4.170 0.001 0.000 0.289 300 I C 0.743 176.771 176.117 -0.149 0.000 1.083 300 I CA 0.760 62.042 61.300 -0.031 0.000 1.372 300 I CB -0.413 37.550 38.000 -0.063 0.000 1.408 300 I HN 0.018 nan 8.210 nan 0.000 0.516 301 T N 4.737 119.220 114.554 -0.119 0.000 2.894 301 T HA 0.780 5.130 4.350 0.001 0.000 0.309 301 T C -0.638 173.980 174.700 -0.135 0.000 1.208 301 T CA -0.825 61.193 62.100 -0.138 0.000 1.016 301 T CB 1.185 70.011 68.868 -0.070 0.000 1.192 301 T HN 0.199 nan 8.240 nan 0.000 0.491 302 I N 1.455 121.916 120.570 -0.182 0.000 2.465 302 I HA 0.751 4.921 4.170 0.001 0.000 0.291 302 I C 0.815 176.843 176.117 -0.150 0.000 1.014 302 I CA -0.403 60.790 61.300 -0.179 0.000 1.093 302 I CB 1.432 39.271 38.000 -0.269 0.000 1.267 302 I HN 1.357 nan 8.210 nan 0.000 0.431 303 G N 4.671 113.414 108.800 -0.095 0.000 2.343 303 G HA2 -0.089 3.872 3.960 0.001 0.000 0.562 303 G HA3 -0.089 3.872 3.960 0.001 0.000 0.562 303 G C -1.001 173.875 174.900 -0.041 0.000 1.269 303 G CA -0.977 44.083 45.100 -0.066 0.000 1.011 303 G HN 0.541 nan 8.290 nan 0.000 0.498 304 K N 0.370 120.751 120.400 -0.031 0.000 2.127 304 K HA 0.453 4.773 4.320 0.001 0.000 0.261 304 K C -0.216 176.371 176.600 -0.021 0.000 1.129 304 K CA -0.189 56.084 56.287 -0.022 0.000 0.993 304 K CB -0.192 32.297 32.500 -0.020 0.000 1.410 304 K HN 0.536 nan 8.250 nan 0.000 0.380 305 c N 3.124 121.714 118.600 -0.016 0.000 2.399 305 c HA 0.519 5.089 4.570 0.001 0.000 0.348 305 c C -1.891 172.201 174.090 0.004 0.000 1.183 305 c CA -1.647 54.679 56.329 -0.004 0.000 2.023 305 c CB 0.758 43.268 42.510 0.000 0.000 2.361 305 c HN 0.623 nan 8.230 nan 0.000 0.521 306 P HA 0.249 nan 4.420 nan 0.000 0.276 306 P C -0.928 176.424 177.300 0.087 0.000 1.244 306 P CA -0.383 62.724 63.100 0.012 0.000 0.801 306 P CB 0.421 32.128 31.700 0.012 0.000 1.006 307 K N 1.216 121.691 120.400 0.125 0.000 2.322 307 K HA 0.133 4.453 4.320 0.001 0.000 0.283 307 K C -0.308 176.446 176.600 0.257 0.000 1.042 307 K CA -0.298 56.115 56.287 0.211 0.000 0.958 307 K CB -0.032 32.617 32.500 0.248 0.000 0.984 307 K HN 0.500 nan 8.250 nan 0.000 0.473 308 Y N 3.253 123.616 120.300 0.105 0.000 2.496 308 Y HA 0.146 4.696 4.550 0.001 0.000 0.334 308 Y C -0.036 175.897 175.900 0.055 0.000 1.080 308 Y CA -0.304 57.841 58.100 0.075 0.000 1.355 308 Y CB 0.369 38.858 38.460 0.048 0.000 1.193 308 Y HN 0.282 nan 8.280 nan 0.000 0.523 309 V N 3.522 123.114 119.914 -0.537 0.000 2.914 309 V HA 0.532 4.652 4.120 0.001 0.000 0.314 309 V C 0.069 175.765 176.094 -0.664 0.000 1.084 309 V CA -1.255 60.772 62.300 -0.454 0.000 0.963 309 V CB 2.228 33.858 31.823 -0.321 0.000 1.025 309 V HN 0.726 nan 8.190 nan 0.000 0.432 310 K N 0.858 121.014 120.400 -0.406 0.000 2.404 310 K HA 0.302 4.623 4.320 0.001 0.000 0.194 310 K C 0.519 177.001 176.600 -0.198 0.000 1.023 310 K CA 0.060 56.170 56.287 -0.295 0.000 1.094 310 K CB 0.192 32.599 32.500 -0.156 0.000 0.841 310 K HN 0.850 nan 8.250 nan 0.000 0.523 311 S N 0.453 116.030 115.700 -0.206 0.000 2.549 311 S HA -0.024 4.447 4.470 0.001 0.000 0.283 311 S C 1.211 175.748 174.600 -0.105 0.000 1.320 311 S CA -0.206 57.908 58.200 -0.144 0.000 1.058 311 S CB 1.378 64.481 63.200 -0.161 0.000 0.882 311 S HN 0.377 nan 8.310 nan 0.000 0.498 312 T N -1.181 113.332 114.554 -0.068 0.000 3.037 312 T HA 0.212 4.563 4.350 0.001 0.000 0.251 312 T C 0.376 175.060 174.700 -0.026 0.000 1.079 312 T CA 0.113 62.189 62.100 -0.039 0.000 1.067 312 T CB 0.023 68.873 68.868 -0.028 0.000 0.948 312 T HN 0.468 nan 8.240 nan 0.000 0.496 313 K N 0.876 121.257 120.400 -0.032 0.000 2.581 313 K HA 0.500 4.820 4.320 0.001 0.000 0.249 313 K C -2.135 174.451 176.600 -0.024 0.000 0.966 313 K CA -0.646 55.630 56.287 -0.019 0.000 0.811 313 K CB 1.672 34.162 32.500 -0.015 0.000 1.223 313 K HN 0.245 nan 8.250 nan 0.000 0.438 314 L N 4.627 125.847 121.223 -0.004 0.000 2.485 314 L HA 0.475 4.816 4.340 0.001 0.000 0.260 314 L C -0.585 176.306 176.870 0.036 0.000 0.998 314 L CA -0.548 54.297 54.840 0.007 0.000 0.883 314 L CB 1.770 43.838 42.059 0.015 0.000 1.196 314 L HN 0.461 nan 8.230 nan 0.000 0.443 315 R N 3.525 124.040 120.500 0.025 0.000 2.513 315 R HA 0.581 4.921 4.340 0.001 0.000 0.301 315 R C -1.435 174.884 176.300 0.031 0.000 0.968 315 R CA -0.600 55.518 56.100 0.030 0.000 0.872 315 R CB 1.656 31.968 30.300 0.021 0.000 1.177 315 R HN 0.504 nan 8.270 nan 0.000 0.444 316 L N 4.044 125.290 121.223 0.039 0.000 2.260 316 L HA 0.458 4.798 4.340 0.001 0.000 0.289 316 L C 0.174 177.066 176.870 0.037 0.000 1.057 316 L CA -0.561 54.301 54.840 0.037 0.000 0.811 316 L CB 1.517 43.601 42.059 0.041 0.000 1.184 316 L HN 0.798 nan 8.230 nan 0.000 0.429 317 A N 2.586 125.426 122.820 0.033 0.000 2.440 317 A HA 0.435 4.755 4.320 0.001 0.000 0.251 317 A C 0.910 178.521 177.584 0.045 0.000 1.089 317 A CA 0.140 52.201 52.037 0.041 0.000 0.779 317 A CB 0.533 19.552 19.000 0.031 0.000 1.022 317 A HN 0.865 nan 8.150 nan 0.000 0.492 318 T N 0.381 114.975 114.554 0.067 0.000 3.098 318 T HA 0.360 4.711 4.350 0.001 0.000 0.246 318 T C 1.135 175.882 174.700 0.078 0.000 0.983 318 T CA 0.615 62.749 62.100 0.057 0.000 1.094 318 T CB -0.664 68.235 68.868 0.051 0.000 1.035 318 T HN 1.029 nan 8.240 nan 0.000 0.456 319 G N 2.255 111.152 108.800 0.161 0.000 2.588 319 G HA2 0.578 4.539 3.960 0.001 0.000 0.278 319 G HA3 0.578 4.539 3.960 0.001 0.000 0.278 319 G C -0.146 174.839 174.900 0.141 0.000 1.307 319 G CA -0.770 44.477 45.100 0.246 0.000 1.016 319 G HN 0.704 nan 8.290 nan 0.000 0.503 320 L N -2.260 119.052 121.223 0.148 0.000 2.440 320 L HA 0.660 5.001 4.340 0.001 0.000 0.262 320 L C 0.936 177.836 176.870 0.049 0.000 1.072 320 L CA -1.313 53.565 54.840 0.063 0.000 0.798 320 L CB 0.730 42.805 42.059 0.026 0.000 1.307 320 L HN 0.438 nan 8.230 nan 0.000 0.475 321 R N 1.525 122.027 120.500 0.004 0.000 2.473 321 R HA -0.009 4.331 4.340 0.001 0.000 0.315 321 R C -0.369 175.959 176.300 0.046 0.000 0.972 321 R CA -0.068 56.037 56.100 0.009 0.000 1.047 321 R CB -0.062 30.229 30.300 -0.016 0.000 0.932 321 R HN 0.687 nan 8.270 nan 0.000 0.411 322 N N 4.844 123.560 118.700 0.027 0.000 2.431 322 N HA 0.057 4.797 4.740 0.001 0.000 0.265 322 N C -0.819 174.707 175.510 0.026 0.000 1.184 322 N CA 0.079 53.137 53.050 0.013 0.000 0.943 322 N CB 0.411 38.877 38.487 -0.035 0.000 1.080 322 N HN 0.537 nan 8.380 nan 0.000 0.477 323 I N 6.227 126.831 120.570 0.057 0.000 2.833 323 I HA 0.213 4.384 4.170 0.001 0.000 0.286 323 I C -1.179 174.933 176.117 -0.007 0.000 1.287 323 I CA -1.205 60.125 61.300 0.050 0.000 1.046 323 I CB 1.434 39.509 38.000 0.126 0.000 1.612 323 I HN 0.446 nan 8.210 nan 0.000 0.585 324 P HA -0.053 nan 4.420 nan 0.000 0.213 324 P C 0.688 177.957 177.300 -0.053 0.000 1.170 324 P CA 0.801 63.864 63.100 -0.061 0.000 0.893 324 P CB 0.231 31.894 31.700 -0.062 0.000 0.784 325 S N 0.000 115.679 115.700 -0.035 0.000 2.498 325 S HA 0.000 4.471 4.470 0.001 0.000 0.327 325 S CA 0.000 58.182 58.200 -0.029 0.000 1.107 325 S CB 0.000 63.183 63.200 -0.029 0.000 0.593 325 S HN 0.000 nan 8.310 nan 0.000 0.517