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 2zw4_1_A DATA FIRST_RESID 8 DATA SEQUENCE HTAHLRTARL ELTPLDPAAD ARHLHHAYGD EEVXRWWTRP ACADPAETER DATA SEQUENCE YLTSCAAAPG ARLWTIRAPD GTVPGXAGLL GGTDVPGLTW LLRRDSWGHG DATA SEQUENCE YATEAAAAVV GHALEDGGLD RVEAWIEAGN RRSLAVAARV GLTERARLAQ DATA SEQUENCE HYPHRPGPHE XVVLGKARAE EPLTTLAVIT ELPVRDVAAT LRLVEAALGA DATA SEQUENCE RTAFAIGDPP EFAEAALTPW SAGPRFRLAA VPGPGPVEPV RLHLDAAGTA DATA SEQUENCE DSLHRRAVDA GARVDGPPVR RPWGRSEFVI TLPEGHELTV SAPV 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 8 H HA 0.000 nan 4.556 nan 0.000 0.296 8 H C 0.000 175.301 175.328 -0.046 0.000 0.993 8 H CA 0.000 56.014 56.048 -0.057 0.000 1.023 8 H CB 0.000 29.721 29.762 -0.069 0.000 1.292 9 T N 2.279 116.808 114.554 -0.041 0.000 1.763 9 T HA -0.272 4.078 4.350 0.000 0.000 0.105 9 T C 1.296 176.039 174.700 0.072 0.000 2.002 9 T CA 1.790 63.846 62.100 -0.075 0.000 0.925 9 T CB -1.526 67.347 68.868 0.009 0.000 0.847 9 T HN 1.679 nan 8.240 nan 0.000 0.375 10 A N 1.578 124.500 122.820 0.169 0.000 1.375 10 A HA -0.123 4.197 4.320 0.000 0.000 0.205 10 A C 0.094 177.860 177.584 0.304 0.000 1.112 10 A CA 0.778 52.957 52.037 0.236 0.000 0.710 10 A CB -1.604 17.565 19.000 0.282 0.000 1.151 10 A HN 0.881 nan 8.150 nan 0.000 0.152 11 H N 1.770 120.911 119.070 0.118 0.000 2.466 11 H HA 0.553 5.109 4.556 0.000 0.000 0.338 11 H C -0.786 174.499 175.328 -0.071 0.000 1.091 11 H CA -0.619 55.479 56.048 0.083 0.000 1.207 11 H CB 1.299 31.085 29.762 0.040 0.000 1.466 11 H HN 0.544 nan 8.280 nan 0.000 0.493 12 L N 4.039 125.180 121.223 -0.137 0.000 2.307 12 L HA 0.337 4.677 4.340 0.000 0.000 0.284 12 L C 0.254 177.044 176.870 -0.133 0.000 1.023 12 L CA -0.425 54.256 54.840 -0.265 0.000 0.810 12 L CB 1.149 42.837 42.059 -0.618 0.000 1.231 12 L HN 0.426 nan 8.230 nan 0.000 0.423 13 R N 1.418 121.863 120.500 -0.093 0.000 2.494 13 R HA 0.677 5.018 4.340 0.000 0.000 0.305 13 R C -0.239 176.022 176.300 -0.065 0.000 0.959 13 R CA -0.149 55.918 56.100 -0.055 0.000 0.864 13 R CB 1.815 32.100 30.300 -0.026 0.000 1.159 13 R HN 0.874 nan 8.270 nan 0.000 0.446 14 T N -1.023 113.498 114.554 -0.056 0.000 2.735 14 T HA 0.517 4.867 4.350 0.000 0.000 0.262 14 T C 1.228 175.912 174.700 -0.026 0.000 0.955 14 T CA 0.003 62.075 62.100 -0.046 0.000 1.022 14 T CB 1.024 69.863 68.868 -0.049 0.000 1.455 14 T HN 0.354 nan 8.240 nan 0.000 0.583 15 A N 0.819 123.630 122.820 -0.015 0.000 1.858 15 A HA 0.042 4.362 4.320 0.000 0.000 0.216 15 A C 2.328 179.913 177.584 0.001 0.000 1.190 15 A CA 1.412 53.446 52.037 -0.005 0.000 0.617 15 A CB -0.705 18.296 19.000 0.002 0.000 0.827 15 A HN 0.832 nan 8.150 nan 0.000 0.443 16 R N -1.606 118.901 120.500 0.012 0.000 2.344 16 R HA 0.443 4.783 4.340 0.000 0.000 0.209 16 R C -0.015 176.273 176.300 -0.019 0.000 0.886 16 R CA -0.099 56.011 56.100 0.016 0.000 1.040 16 R CB 0.067 30.409 30.300 0.071 0.000 1.114 16 R HN 0.380 nan 8.270 nan 0.000 0.547 17 L N 0.133 121.335 121.223 -0.035 0.000 2.331 17 L HA 0.519 4.859 4.340 0.000 0.000 0.268 17 L C -0.495 176.338 176.870 -0.062 0.000 1.015 17 L CA -1.052 53.740 54.840 -0.079 0.000 0.807 17 L CB 1.460 43.458 42.059 -0.102 0.000 1.293 17 L HN -0.117 nan 8.230 nan 0.000 0.451 18 E N 1.060 121.223 120.200 -0.062 0.000 2.241 18 E HA 0.447 4.797 4.350 0.000 0.000 0.263 18 E C -1.578 175.009 176.600 -0.021 0.000 0.882 18 E CA -0.345 56.041 56.400 -0.023 0.000 0.769 18 E CB 1.434 31.139 29.700 0.009 0.000 1.185 18 E HN 0.387 nan 8.360 nan 0.000 0.415 19 L N 4.759 125.958 121.223 -0.041 0.000 2.277 19 L HA 0.412 4.752 4.340 0.000 0.000 0.284 19 L C -0.100 176.793 176.870 0.037 0.000 1.028 19 L CA -0.664 54.158 54.840 -0.029 0.000 0.835 19 L CB 1.045 42.960 42.059 -0.241 0.000 1.215 19 L HN 0.629 nan 8.230 nan 0.000 0.425 20 T N 0.941 115.532 114.554 0.063 0.000 2.795 20 T HA 0.454 4.804 4.350 0.000 0.000 0.282 20 T C -2.588 172.090 174.700 -0.037 0.000 0.980 20 T CA -2.424 59.600 62.100 -0.126 0.000 1.012 20 T CB 1.482 70.335 68.868 -0.025 0.000 0.936 20 T HN 0.163 nan 8.240 nan 0.000 0.457 21 P HA 0.001 nan 4.420 nan 0.000 0.257 21 P C 0.097 177.298 177.300 -0.164 0.000 1.162 21 P CA -0.312 62.623 63.100 -0.275 0.000 0.762 21 P CB 0.070 31.611 31.700 -0.265 0.000 0.753 22 L N 4.197 125.319 121.223 -0.169 0.000 2.559 22 L HA 0.049 4.389 4.340 0.000 0.000 0.274 22 L C 0.336 177.163 176.870 -0.072 0.000 1.205 22 L CA 0.990 55.785 54.840 -0.075 0.000 0.907 22 L CB -0.106 41.915 42.059 -0.064 0.000 1.153 22 L HN 0.322 nan 8.230 nan 0.000 0.490 23 D N 6.834 127.214 120.400 -0.033 0.000 2.446 23 D HA 0.273 4.913 4.640 0.000 0.000 0.251 23 D C -2.056 174.229 176.300 -0.025 0.000 1.137 23 D CA -1.759 52.222 54.000 -0.031 0.000 0.890 23 D CB 1.788 42.579 40.800 -0.016 0.000 1.071 23 D HN 0.319 nan 8.370 nan 0.000 0.528 24 P HA -0.249 nan 4.420 nan 0.000 0.218 24 P C 1.292 178.566 177.300 -0.042 0.000 1.165 24 P CA 2.200 65.271 63.100 -0.047 0.000 0.922 24 P CB 0.195 31.857 31.700 -0.062 0.000 0.794 25 A N -0.428 122.368 122.820 -0.040 0.000 1.884 25 A HA -0.242 4.078 4.320 0.000 0.000 0.219 25 A C 2.377 179.934 177.584 -0.046 0.000 1.197 25 A CA 2.987 54.999 52.037 -0.042 0.000 0.637 25 A CB -1.684 17.295 19.000 -0.034 0.000 0.827 25 A HN 0.261 nan 8.150 nan 0.000 0.450 26 A N -0.775 122.025 122.820 -0.032 0.000 1.898 26 A HA -0.054 4.266 4.320 0.000 0.000 0.214 26 A C 1.733 179.289 177.584 -0.047 0.000 1.183 26 A CA 1.606 53.624 52.037 -0.032 0.000 0.622 26 A CB -0.333 18.667 19.000 0.000 0.000 0.824 26 A HN 0.496 nan 8.150 nan 0.000 0.444 27 D N 0.171 120.569 120.400 -0.003 0.000 2.213 27 D HA 0.100 4.740 4.640 0.000 0.000 0.205 27 D C 2.142 178.456 176.300 0.022 0.000 0.961 27 D CA 1.071 55.100 54.000 0.050 0.000 0.853 27 D CB -0.501 40.360 40.800 0.101 0.000 0.967 27 D HN 0.370 nan 8.370 nan 0.000 0.496 28 A N 1.590 124.404 122.820 -0.010 0.000 1.985 28 A HA -0.325 3.996 4.320 0.000 0.000 0.223 28 A C 2.202 179.791 177.584 0.008 0.000 1.189 28 A CA 2.194 54.227 52.037 -0.007 0.000 0.658 28 A CB -0.611 18.358 19.000 -0.051 0.000 0.820 28 A HN 0.114 nan 8.150 nan 0.000 0.464 29 R N -0.951 119.500 120.500 -0.081 0.000 2.073 29 R HA -0.134 4.206 4.340 0.000 0.000 0.234 29 R C 2.039 178.386 176.300 0.078 0.000 1.134 29 R CA 2.293 58.340 56.100 -0.089 0.000 0.952 29 R CB -0.647 29.520 30.300 -0.222 0.000 0.850 29 R HN 0.809 nan 8.270 nan 0.000 0.433 30 H N -0.599 118.581 119.070 0.184 0.000 2.299 30 H HA -0.021 4.535 4.556 0.000 0.000 0.302 30 H C 1.897 177.413 175.328 0.315 0.000 1.078 30 H CA 1.484 57.688 56.048 0.259 0.000 1.323 30 H CB -0.097 29.744 29.762 0.131 0.000 1.381 30 H HN 0.095 nan 8.280 nan 0.000 0.498 31 L N 0.341 121.782 121.223 0.364 0.000 2.349 31 L HA -0.204 4.136 4.340 0.000 0.000 0.220 31 L C 2.088 179.187 176.870 0.382 0.000 1.130 31 L CA 0.922 55.977 54.840 0.359 0.000 0.791 31 L CB -0.375 41.896 42.059 0.353 0.000 0.918 31 L HN 0.415 nan 8.230 nan 0.000 0.444 32 H N -0.872 118.310 119.070 0.187 0.000 2.546 32 H HA -0.118 4.438 4.556 0.000 0.000 0.277 32 H C 1.848 177.170 175.328 -0.010 0.000 1.004 32 H CA 1.179 57.268 56.048 0.068 0.000 1.231 32 H CB -0.006 29.723 29.762 -0.056 0.000 1.382 32 H HN 0.353 nan 8.280 nan 0.000 0.580 33 H N -1.484 117.614 119.070 0.048 0.000 2.555 33 H HA 0.209 4.765 4.556 0.000 0.000 0.269 33 H C 1.726 176.990 175.328 -0.108 0.000 0.988 33 H CA 0.794 56.820 56.048 -0.037 0.000 1.178 33 H CB 0.461 30.238 29.762 0.024 0.000 1.373 33 H HN 0.490 nan 8.280 nan 0.000 0.588 34 A N -0.645 122.167 122.820 -0.013 0.000 2.010 34 A HA 0.046 4.366 4.320 0.000 0.000 0.210 34 A C 1.373 178.774 177.584 -0.306 0.000 1.479 34 A CA -0.047 51.897 52.037 -0.156 0.000 0.748 34 A CB -0.647 18.236 19.000 -0.195 0.000 1.125 34 A HN 0.295 nan 8.150 nan 0.000 0.522 35 Y N 0.849 120.992 120.300 -0.261 0.000 2.384 35 Y HA -0.066 4.484 4.550 0.000 0.000 0.289 35 Y C 2.431 178.095 175.900 -0.392 0.000 1.152 35 Y CA 1.144 59.039 58.100 -0.343 0.000 1.258 35 Y CB -0.119 38.213 38.460 -0.213 0.000 0.979 35 Y HN 0.395 nan 8.280 nan 0.000 0.549 36 G N -1.543 106.980 108.800 -0.461 0.000 2.986 36 G HA2 -0.071 3.889 3.960 0.000 0.000 0.213 36 G HA3 -0.071 3.889 3.960 0.000 0.000 0.213 36 G C -0.387 174.307 174.900 -0.343 0.000 1.156 36 G CA -0.046 44.687 45.100 -0.611 0.000 0.763 36 G HN 0.116 nan 8.290 nan 0.000 0.547 37 D N 0.435 120.669 120.400 -0.277 0.000 2.313 37 D HA 0.199 4.839 4.640 0.000 0.000 0.239 37 D C 1.248 177.458 176.300 -0.150 0.000 1.142 37 D CA -0.392 53.494 54.000 -0.189 0.000 0.847 37 D CB 1.074 41.770 40.800 -0.174 0.000 1.082 37 D HN 0.177 nan 8.370 nan 0.000 0.480 38 E N 2.392 122.523 120.200 -0.115 0.000 2.118 38 E HA -0.218 4.132 4.350 0.000 0.000 0.195 38 E C 1.218 177.779 176.600 -0.065 0.000 0.992 38 E CA 0.765 57.114 56.400 -0.087 0.000 0.804 38 E CB 0.281 29.940 29.700 -0.068 0.000 0.741 38 E HN 0.679 nan 8.360 nan 0.000 0.458 39 E N 0.872 121.034 120.200 -0.065 0.000 2.152 39 E HA -0.077 4.273 4.350 0.000 0.000 0.192 39 E C 0.737 177.376 176.600 0.064 0.000 0.983 39 E CA 0.288 56.673 56.400 -0.025 0.000 0.818 39 E CB 0.408 30.066 29.700 -0.070 0.000 0.758 39 E HN -0.067 nan 8.360 nan 0.000 0.467 43 W N 1.365 122.794 121.300 0.215 0.000 3.345 43 W HA 0.240 4.900 4.660 0.000 0.000 0.282 43 W C 0.599 177.244 176.519 0.211 0.000 1.302 43 W CA -0.436 57.025 57.345 0.193 0.000 1.724 43 W CB 0.109 29.662 29.460 0.156 0.000 1.104 43 W HN 0.096 nan 8.180 nan 0.000 0.694 44 W N 2.076 123.441 121.300 0.109 0.000 2.126 44 W HA -0.012 4.649 4.660 0.000 0.000 0.346 44 W C 1.660 178.015 176.519 -0.272 0.000 1.279 44 W CA 0.814 58.133 57.345 -0.043 0.000 1.259 44 W CB 1.087 30.493 29.460 -0.091 0.000 1.133 44 W HN -0.165 nan 8.180 nan 0.000 0.592 45 T N 0.100 114.186 114.554 -0.780 0.000 3.098 45 T HA -0.030 4.320 4.350 0.000 0.000 0.266 45 T C 0.347 174.758 174.700 -0.481 0.000 1.145 45 T CA 0.567 61.989 62.100 -1.130 0.000 1.092 45 T CB -0.013 68.392 68.868 -0.771 0.000 0.908 45 T HN 0.514 nan 8.240 nan 0.000 0.526 46 R N -0.925 119.420 120.500 -0.259 0.000 2.734 46 R HA 0.689 5.029 4.340 0.000 0.000 0.271 46 R C -3.520 172.433 176.300 -0.579 0.000 1.021 46 R CA -2.310 53.519 56.100 -0.451 0.000 0.893 46 R CB -0.190 29.978 30.300 -0.219 0.000 1.244 46 R HN -0.120 nan 8.270 nan 0.000 0.464 47 P HA 0.087 nan 4.420 nan 0.000 0.271 47 P C -0.511 176.647 177.300 -0.238 0.000 1.233 47 P CA -0.345 62.519 63.100 -0.392 0.000 0.789 47 P CB 0.343 31.894 31.700 -0.249 0.000 0.951 48 A N 0.876 123.592 122.820 -0.174 0.000 2.531 48 A HA 0.107 4.427 4.320 0.000 0.000 0.236 48 A C 0.347 177.855 177.584 -0.127 0.000 1.062 48 A CA -0.131 51.809 52.037 -0.162 0.000 0.760 48 A CB -0.601 18.312 19.000 -0.144 0.000 0.995 48 A HN 0.628 nan 8.150 nan 0.000 0.501 49 C N 1.883 121.123 119.300 -0.100 0.000 2.662 49 C HA 0.366 4.826 4.460 0.000 0.000 0.420 49 C C 2.039 177.073 174.990 0.074 0.000 1.314 49 C CA 0.319 59.326 59.018 -0.017 0.000 1.963 49 C CB 0.049 27.818 27.740 0.049 0.000 2.686 49 C HN 0.972 nan 8.230 nan 0.000 0.609 50 A N 2.051 124.903 122.820 0.053 0.000 2.014 50 A HA 0.064 4.384 4.320 0.000 0.000 0.218 50 A C 0.533 178.175 177.584 0.097 0.000 1.163 50 A CA 1.654 53.724 52.037 0.054 0.000 0.652 50 A CB -0.212 18.792 19.000 0.007 0.000 0.808 50 A HN 0.996 nan 8.150 nan 0.000 0.449 51 D N -5.115 115.324 120.400 0.064 0.000 2.622 51 D HA 0.345 4.985 4.640 0.000 0.000 0.255 51 D C -2.869 173.080 176.300 -0.585 0.000 1.246 51 D CA -1.646 52.214 54.000 -0.233 0.000 0.795 51 D CB 0.169 40.873 40.800 -0.161 0.000 1.369 51 D HN -0.208 nan 8.370 nan 0.000 0.425 52 P HA -0.104 nan 4.420 nan 0.000 0.217 52 P C 1.184 178.327 177.300 -0.262 0.000 1.148 52 P CA 2.535 65.251 63.100 -0.641 0.000 0.828 52 P CB 0.060 31.485 31.700 -0.459 0.000 0.783 53 A N -0.071 122.626 122.820 -0.205 0.000 1.873 53 A HA -0.240 4.080 4.320 0.000 0.000 0.215 53 A C 2.373 179.909 177.584 -0.079 0.000 1.186 53 A CA 1.917 53.885 52.037 -0.115 0.000 0.616 53 A CB -1.371 17.573 19.000 -0.093 0.000 0.823 53 A HN 0.212 nan 8.150 nan 0.000 0.442 54 E N -0.624 119.534 120.200 -0.070 0.000 2.058 54 E HA -0.178 4.173 4.350 0.000 0.000 0.194 54 E C 1.953 178.549 176.600 -0.006 0.000 0.997 54 E CA 1.930 58.315 56.400 -0.026 0.000 0.801 54 E CB -0.316 29.376 29.700 -0.015 0.000 0.746 54 E HN 0.514 nan 8.360 nan 0.000 0.450 55 T N 0.732 115.283 114.554 -0.005 0.000 2.720 55 T HA -0.190 4.160 4.350 0.000 0.000 0.268 55 T C 1.637 176.300 174.700 -0.062 0.000 1.037 55 T CA 1.387 63.477 62.100 -0.017 0.000 1.144 55 T CB -0.250 68.683 68.868 0.109 0.000 0.864 55 T HN 0.271 nan 8.240 nan 0.000 0.444 56 E N 0.870 121.034 120.200 -0.059 0.000 2.051 56 E HA -0.146 4.204 4.350 0.000 0.000 0.192 56 E C 2.570 179.141 176.600 -0.049 0.000 0.991 56 E CA 0.927 57.289 56.400 -0.063 0.000 0.799 56 E CB -0.011 29.651 29.700 -0.064 0.000 0.748 56 E HN 0.397 nan 8.360 nan 0.000 0.449 57 R N -0.391 120.095 120.500 -0.023 0.000 2.080 57 R HA -0.209 4.131 4.340 0.000 0.000 0.236 57 R C 2.451 178.758 176.300 0.013 0.000 1.137 57 R CA 1.804 57.901 56.100 -0.005 0.000 0.943 57 R CB -0.710 29.599 30.300 0.015 0.000 0.846 57 R HN 0.283 nan 8.270 nan 0.000 0.431 58 Y N 1.728 121.970 120.300 -0.097 0.000 2.114 58 Y HA -0.242 4.308 4.550 0.000 0.000 0.282 58 Y C 2.071 177.900 175.900 -0.118 0.000 1.165 58 Y CA 1.590 59.629 58.100 -0.100 0.000 1.148 58 Y CB -0.527 37.849 38.460 -0.140 0.000 0.972 58 Y HN -0.000 nan 8.280 nan 0.000 0.504 59 L N -0.968 120.133 121.223 -0.203 0.000 2.127 59 L HA -0.276 4.064 4.340 0.000 0.000 0.211 59 L C 2.251 179.001 176.870 -0.200 0.000 1.089 59 L CA 1.887 56.572 54.840 -0.257 0.000 0.757 59 L CB -0.834 41.117 42.059 -0.179 0.000 0.899 59 L HN 0.251 nan 8.230 nan 0.000 0.434 60 T N -1.119 113.349 114.554 -0.142 0.000 2.777 60 T HA -0.128 4.222 4.350 0.000 0.000 0.266 60 T C 2.083 176.710 174.700 -0.121 0.000 1.040 60 T CA 1.496 63.531 62.100 -0.108 0.000 1.141 60 T CB -0.156 68.670 68.868 -0.070 0.000 0.868 60 T HN 0.424 nan 8.240 nan 0.000 0.444 61 S N 1.275 116.890 115.700 -0.142 0.000 2.355 61 S HA -0.128 4.342 4.470 0.000 0.000 0.222 61 S C 2.429 176.922 174.600 -0.178 0.000 1.031 61 S CA 0.871 58.992 58.200 -0.132 0.000 0.993 61 S CB -1.140 61.995 63.200 -0.108 0.000 0.859 61 S HN 0.540 nan 8.310 nan 0.000 0.453 62 C N 2.200 121.322 119.300 -0.296 0.000 2.398 62 C HA -0.041 4.419 4.460 0.000 0.000 0.276 62 C C 3.259 178.147 174.990 -0.169 0.000 1.222 62 C CA 0.789 59.642 59.018 -0.276 0.000 1.746 62 C CB -1.653 25.860 27.740 -0.378 0.000 2.039 62 C HN 0.716 nan 8.230 nan 0.000 0.470 63 A N 0.109 122.836 122.820 -0.155 0.000 1.933 63 A HA 0.074 4.394 4.320 0.000 0.000 0.218 63 A C 2.344 179.869 177.584 -0.098 0.000 1.175 63 A CA 2.048 54.012 52.037 -0.120 0.000 0.628 63 A CB -0.829 18.106 19.000 -0.108 0.000 0.814 63 A HN 0.599 nan 8.150 nan 0.000 0.444 64 A N 0.262 123.027 122.820 -0.092 0.000 1.877 64 A HA 0.331 4.651 4.320 0.000 0.000 0.216 64 A C 1.686 179.229 177.584 -0.069 0.000 1.186 64 A CA 1.086 53.080 52.037 -0.071 0.000 0.620 64 A CB -1.377 17.585 19.000 -0.063 0.000 0.822 64 A HN 1.521 nan 8.150 nan 0.000 0.443 65 A N 1.076 123.850 122.820 -0.077 0.000 2.622 65 A HA 0.288 4.608 4.320 0.000 0.000 0.235 65 A C -1.909 175.638 177.584 -0.062 0.000 1.013 65 A CA -0.072 51.924 52.037 -0.068 0.000 0.765 65 A CB -0.645 18.307 19.000 -0.080 0.000 0.921 65 A HN 0.419 nan 8.150 nan 0.000 0.506 66 P HA 0.187 nan 4.420 nan 0.000 0.261 66 P C 0.915 178.187 177.300 -0.047 0.000 1.203 66 P CA 1.447 64.519 63.100 -0.046 0.000 0.767 66 P CB 0.401 32.080 31.700 -0.036 0.000 0.785 67 G N 2.580 111.351 108.800 -0.048 0.000 2.176 67 G HA2 -0.202 3.758 3.960 0.000 0.000 0.253 67 G HA3 -0.202 3.758 3.960 0.000 0.000 0.253 67 G C 0.380 175.253 174.900 -0.045 0.000 0.979 67 G CA 0.014 45.091 45.100 -0.039 0.000 0.641 67 G HN 0.874 nan 8.290 nan 0.000 0.530 68 A N 0.713 123.493 122.820 -0.065 0.000 2.454 68 A HA 0.631 4.951 4.320 0.000 0.000 0.260 68 A C 0.812 178.317 177.584 -0.131 0.000 1.106 68 A CA 0.255 52.241 52.037 -0.085 0.000 0.780 68 A CB 0.174 19.118 19.000 -0.093 0.000 1.044 68 A HN 0.585 nan 8.150 nan 0.000 0.498 69 R N 3.851 124.241 120.500 -0.183 0.000 2.576 69 R HA 0.383 4.723 4.340 0.000 0.000 0.283 69 R C -1.541 174.346 176.300 -0.689 0.000 1.493 69 R CA -0.286 55.561 56.100 -0.422 0.000 1.170 69 R CB 0.376 30.468 30.300 -0.348 0.000 1.189 69 R HN 0.647 nan 8.270 nan 0.000 0.542 70 L N 1.138 122.016 121.223 -0.576 0.000 2.375 70 L HA 0.619 4.959 4.340 0.000 0.000 0.268 70 L C -0.079 176.454 176.870 -0.562 0.000 1.058 70 L CA -0.768 53.847 54.840 -0.375 0.000 0.803 70 L CB 1.221 43.211 42.059 -0.115 0.000 1.212 70 L HN 0.271 nan 8.230 nan 0.000 0.451 71 W N -0.131 121.190 121.300 0.036 0.000 2.936 71 W HA 0.397 5.057 4.660 0.000 0.000 0.338 71 W C -0.754 175.781 176.519 0.027 0.000 1.121 71 W CA -0.504 56.838 57.345 -0.005 0.000 1.209 71 W CB 2.402 31.847 29.460 -0.026 0.000 1.420 71 W HN 0.313 nan 8.180 nan 0.000 0.516 72 T N 3.245 117.935 114.554 0.226 0.000 2.837 72 T HA 0.490 4.840 4.350 0.000 0.000 0.285 72 T C -0.035 174.738 174.700 0.122 0.000 0.984 72 T CA -0.396 61.799 62.100 0.159 0.000 1.049 72 T CB 1.040 69.977 68.868 0.116 0.000 0.947 72 T HN 0.085 nan 8.240 nan 0.000 0.472 73 I N 4.046 124.667 120.570 0.085 0.000 2.315 73 I HA 0.347 4.517 4.170 0.000 0.000 0.291 73 I C 0.534 176.610 176.117 -0.069 0.000 1.006 73 I CA -0.495 60.806 61.300 0.002 0.000 1.265 73 I CB 0.593 38.584 38.000 -0.015 0.000 1.387 73 I HN 0.323 nan 8.210 nan 0.000 0.475 74 R N 5.858 126.302 120.500 -0.093 0.000 2.437 74 R HA 0.760 5.100 4.340 0.000 0.000 0.310 74 R C -0.625 175.561 176.300 -0.190 0.000 0.955 74 R CA -0.774 55.250 56.100 -0.127 0.000 0.851 74 R CB 1.806 32.067 30.300 -0.066 0.000 1.161 74 R HN 0.632 nan 8.270 nan 0.000 0.446 75 A N 4.262 126.929 122.820 -0.256 0.000 2.286 75 A HA 0.426 4.746 4.320 0.000 0.000 0.286 75 A C -1.403 176.091 177.584 -0.151 0.000 1.097 75 A CA -1.572 50.292 52.037 -0.287 0.000 0.821 75 A CB 0.243 19.005 19.000 -0.396 0.000 1.076 75 A HN 0.507 nan 8.150 nan 0.000 0.490 76 P HA -0.203 nan 4.420 nan 0.000 0.216 76 P C 0.376 177.643 177.300 -0.055 0.000 1.153 76 P CA 1.758 64.824 63.100 -0.057 0.000 0.858 76 P CB -0.281 31.402 31.700 -0.028 0.000 0.789 77 D N -0.863 119.501 120.400 -0.060 0.000 2.368 77 D HA 0.072 4.712 4.640 0.000 0.000 0.250 77 D C 1.255 177.513 176.300 -0.070 0.000 1.142 77 D CA 0.532 54.499 54.000 -0.054 0.000 0.925 77 D CB -1.470 39.301 40.800 -0.049 0.000 0.896 77 D HN 0.298 nan 8.370 nan 0.000 0.525 78 G N 0.007 108.757 108.800 -0.084 0.000 2.198 78 G HA2 -0.254 3.707 3.960 0.000 0.000 0.260 78 G HA3 -0.254 3.707 3.960 0.000 0.000 0.260 78 G C 0.336 175.152 174.900 -0.141 0.000 1.025 78 G CA 0.693 45.736 45.100 -0.095 0.000 0.769 78 G HN 0.822 nan 8.290 nan 0.000 0.507 79 T N -3.357 111.097 114.554 -0.165 0.000 2.950 79 T HA 0.693 5.043 4.350 0.000 0.000 0.288 79 T C -0.164 174.397 174.700 -0.233 0.000 1.035 79 T CA -0.525 61.449 62.100 -0.210 0.000 1.028 79 T CB 2.779 71.546 68.868 -0.167 0.000 1.109 79 T HN 0.723 nan 8.240 nan 0.000 0.514 80 V N 3.542 123.305 119.914 -0.252 0.000 2.239 80 V HA 0.273 4.393 4.120 0.000 0.000 0.267 80 V C -1.291 174.753 176.094 -0.084 0.000 1.056 80 V CA -1.667 60.533 62.300 -0.166 0.000 0.830 80 V CB 0.552 32.289 31.823 -0.143 0.000 1.090 80 V HN 0.784 nan 8.190 nan 0.000 0.459 81 P HA -0.021 nan 4.420 nan 0.000 0.216 81 P C 0.763 178.122 177.300 0.099 0.000 1.150 81 P CA 1.586 64.692 63.100 0.010 0.000 0.843 81 P CB 0.610 32.276 31.700 -0.056 0.000 0.787 85 G N -0.825 108.264 108.800 0.482 0.000 2.323 85 G HA2 0.574 4.534 3.960 0.000 0.000 0.291 85 G HA3 0.574 4.534 3.960 0.000 0.000 0.291 85 G C -1.946 173.173 174.900 0.365 0.000 1.278 85 G CA -0.525 44.913 45.100 0.564 0.000 0.860 85 G HN 1.141 nan 8.290 nan 0.000 0.504 86 L N 0.697 122.090 121.223 0.282 0.000 2.282 86 L HA 0.556 4.897 4.340 0.000 0.000 0.288 86 L C 0.036 176.931 176.870 0.041 0.000 1.033 86 L CA -0.655 54.279 54.840 0.157 0.000 0.807 86 L CB 1.454 43.618 42.059 0.175 0.000 1.209 86 L HN 0.372 nan 8.230 nan 0.000 0.423 87 L N 2.360 123.577 121.223 -0.008 0.000 2.417 87 L HA 0.419 4.759 4.340 0.000 0.000 0.268 87 L C 0.912 177.739 176.870 -0.072 0.000 1.158 87 L CA 0.155 54.956 54.840 -0.065 0.000 0.819 87 L CB 0.554 42.534 42.059 -0.133 0.000 1.112 87 L HN 0.637 nan 8.230 nan 0.000 0.458 88 G N 0.009 108.761 108.800 -0.079 0.000 2.389 88 G HA2 0.466 4.427 3.960 0.000 0.000 0.317 88 G HA3 0.466 4.427 3.960 0.000 0.000 0.317 88 G C 0.389 175.245 174.900 -0.073 0.000 1.137 88 G CA -0.164 44.895 45.100 -0.070 0.000 0.870 88 G HN 0.987 nan 8.290 nan 0.000 0.496 89 G N 0.385 109.151 108.800 -0.057 0.000 2.367 89 G HA2 -0.004 3.956 3.960 0.000 0.000 0.295 89 G HA3 -0.004 3.956 3.960 0.000 0.000 0.295 89 G C 0.650 175.511 174.900 -0.065 0.000 1.019 89 G CA 0.964 46.035 45.100 -0.049 0.000 1.224 89 G HN 1.706 nan 8.290 nan 0.000 0.510 90 T N -2.730 111.779 114.554 -0.075 0.000 3.087 90 T HA 0.413 4.763 4.350 0.000 0.000 0.283 90 T C 0.968 175.638 174.700 -0.051 0.000 0.956 90 T CA 0.887 62.922 62.100 -0.109 0.000 0.894 90 T CB 0.645 69.388 68.868 -0.209 0.000 1.160 90 T HN 1.437 nan 8.240 nan 0.000 0.532 91 D N 1.450 121.835 120.400 -0.024 0.000 4.173 91 D HA -0.228 4.412 4.640 0.000 0.000 0.206 91 D C -0.297 176.010 176.300 0.012 0.000 1.143 91 D CA 1.905 55.906 54.000 0.002 0.000 2.351 91 D CB -1.401 39.412 40.800 0.022 0.000 1.180 91 D HN 0.431 nan 8.370 nan 0.000 0.409 92 V N 2.045 121.976 119.914 0.028 0.000 2.364 92 V HA 0.488 4.608 4.120 0.000 0.000 0.272 92 V C -1.973 174.128 176.094 0.013 0.000 1.036 92 V CA -1.047 61.281 62.300 0.047 0.000 0.880 92 V CB 0.962 32.852 31.823 0.112 0.000 0.991 92 V HN 0.241 nan 8.190 nan 0.000 0.460 93 P HA -0.084 nan 4.420 nan 0.000 0.255 93 P C 0.510 177.801 177.300 -0.015 0.000 1.132 93 P CA 0.933 64.037 63.100 0.006 0.000 0.766 93 P CB 0.186 31.906 31.700 0.033 0.000 0.715 94 G N 2.362 111.122 108.800 -0.067 0.000 2.522 94 G HA2 0.591 4.551 3.960 0.000 0.000 0.304 94 G HA3 0.591 4.551 3.960 0.000 0.000 0.304 94 G C -1.317 173.557 174.900 -0.043 0.000 1.210 94 G CA -0.245 44.773 45.100 -0.136 0.000 0.960 94 G HN 0.415 nan 8.290 nan 0.000 0.497 95 L N -0.714 120.463 121.223 -0.077 0.000 2.466 95 L HA 0.704 5.044 4.340 0.000 0.000 0.258 95 L C 0.025 176.823 176.870 -0.120 0.000 0.973 95 L CA -0.252 54.601 54.840 0.022 0.000 0.826 95 L CB 2.500 44.645 42.059 0.143 0.000 1.372 95 L HN 0.805 nan 8.230 nan 0.000 0.409 96 T N -0.466 114.096 114.554 0.014 0.000 2.787 96 T HA 0.855 5.205 4.350 0.000 0.000 0.297 96 T C -1.784 173.073 174.700 0.262 0.000 1.221 96 T CA -0.662 61.380 62.100 -0.095 0.000 1.006 96 T CB 2.121 71.040 68.868 0.085 0.000 1.328 96 T HN 0.727 nan 8.240 nan 0.000 0.509 97 W N 0.337 121.802 121.300 0.275 0.000 3.384 97 W HA 0.637 5.298 4.660 0.000 0.000 0.309 97 W C -2.817 173.861 176.519 0.265 0.000 1.107 97 W CA -1.475 56.012 57.345 0.237 0.000 1.088 97 W CB -0.152 29.401 29.460 0.156 0.000 1.382 97 W HN 0.951 nan 8.180 nan 0.000 0.564 98 L N 1.207 122.713 121.223 0.473 0.000 2.672 98 L HA 0.835 5.175 4.340 0.000 0.000 0.256 98 L C -2.037 174.974 176.870 0.234 0.000 0.946 98 L CA -0.960 54.051 54.840 0.285 0.000 0.889 98 L CB 1.626 43.634 42.059 -0.085 0.000 1.441 98 L HN 0.726 nan 8.230 nan 0.000 0.418 99 L N 2.239 123.656 121.223 0.323 0.000 2.333 99 L HA 0.669 5.009 4.340 0.000 0.000 0.263 99 L C -0.314 176.780 176.870 0.374 0.000 1.014 99 L CA -1.014 54.046 54.840 0.367 0.000 0.820 99 L CB 2.253 44.611 42.059 0.499 0.000 1.352 99 L HN 0.822 nan 8.230 nan 0.000 0.421 100 R N 0.265 120.886 120.500 0.201 0.000 2.582 100 R HA 0.251 4.591 4.340 0.000 0.000 0.271 100 R C 0.702 176.898 176.300 -0.174 0.000 1.078 100 R CA -0.632 55.488 56.100 0.034 0.000 1.127 100 R CB 0.894 31.221 30.300 0.044 0.000 1.038 100 R HN 0.501 nan 8.270 nan 0.000 0.500 101 R N 1.428 121.634 120.500 -0.491 0.000 2.136 101 R HA -0.199 4.141 4.340 0.000 0.000 0.242 101 R C 1.011 176.997 176.300 -0.522 0.000 1.131 101 R CA 2.563 58.083 56.100 -0.968 0.000 0.937 101 R CB -0.787 29.124 30.300 -0.649 0.000 0.863 101 R HN 0.928 nan 8.270 nan 0.000 0.435 102 D N -0.941 119.335 120.400 -0.206 0.000 2.392 102 D HA -0.036 4.604 4.640 0.000 0.000 0.228 102 D C 0.482 176.857 176.300 0.125 0.000 1.003 102 D CA 0.557 54.536 54.000 -0.035 0.000 0.917 102 D CB 0.008 40.794 40.800 -0.023 0.000 0.890 102 D HN 0.132 nan 8.370 nan 0.000 0.532 103 S N -0.480 115.331 115.700 0.185 0.000 2.578 103 S HA 0.088 4.558 4.470 0.000 0.000 0.231 103 S C 0.052 175.008 174.600 0.594 0.000 0.994 103 S CA -0.742 57.713 58.200 0.425 0.000 0.956 103 S CB 0.386 63.810 63.200 0.373 0.000 0.870 103 S HN 0.195 nan 8.310 nan 0.000 0.494 104 W N 1.447 122.844 121.300 0.162 0.000 2.129 104 W HA 0.510 5.170 4.660 0.000 0.000 0.349 104 W C 1.368 177.820 176.519 -0.112 0.000 1.279 104 W CA -0.190 57.187 57.345 0.053 0.000 1.306 104 W CB -0.503 28.979 29.460 0.037 0.000 1.140 104 W HN 0.266 nan 8.180 nan 0.000 0.613 105 G N 0.981 109.814 108.800 0.055 0.000 2.225 105 G HA2 -0.354 3.606 3.960 0.000 0.000 0.267 105 G HA3 -0.354 3.606 3.960 0.000 0.000 0.267 105 G C 0.305 174.983 174.900 -0.370 0.000 1.024 105 G CA 0.745 45.755 45.100 -0.151 0.000 0.784 105 G HN 0.777 nan 8.290 nan 0.000 0.507 106 H N -1.367 117.546 119.070 -0.261 0.000 2.893 106 H HA 0.412 4.968 4.556 0.000 0.000 0.270 106 H C 2.004 177.022 175.328 -0.516 0.000 1.095 106 H CA 0.535 56.269 56.048 -0.524 0.000 1.186 106 H CB 0.929 30.026 29.762 -1.109 0.000 1.562 106 H HN 1.111 nan 8.280 nan 0.000 0.536 107 G N 0.453 109.126 108.800 -0.212 0.000 2.148 107 G HA2 -0.395 3.565 3.960 0.000 0.000 0.254 107 G HA3 -0.395 3.565 3.960 0.000 0.000 0.254 107 G C 0.456 175.345 174.900 -0.018 0.000 0.981 107 G CA 0.711 45.739 45.100 -0.121 0.000 0.670 107 G HN 0.346 nan 8.290 nan 0.000 0.528 108 Y N 0.171 120.484 120.300 0.022 0.000 2.163 108 Y HA 0.181 4.731 4.550 0.000 0.000 0.288 108 Y C 3.143 179.008 175.900 -0.058 0.000 1.136 108 Y CA 1.472 59.573 58.100 0.002 0.000 1.147 108 Y CB -1.254 37.236 38.460 0.050 0.000 0.987 108 Y HN 0.395 nan 8.280 nan 0.000 0.509 109 A N -0.185 122.681 122.820 0.077 0.000 1.873 109 A HA -0.237 4.083 4.320 0.000 0.000 0.218 109 A C 2.356 179.777 177.584 -0.273 0.000 1.193 109 A CA 2.716 54.673 52.037 -0.133 0.000 0.629 109 A CB -1.359 17.493 19.000 -0.247 0.000 0.826 109 A HN 0.449 nan 8.150 nan 0.000 0.447 110 T N -0.695 113.717 114.554 -0.237 0.000 2.759 110 T HA -0.156 4.194 4.350 0.000 0.000 0.269 110 T C 1.845 176.450 174.700 -0.158 0.000 1.042 110 T CA 1.604 63.558 62.100 -0.242 0.000 1.140 110 T CB -0.216 68.547 68.868 -0.174 0.000 0.864 110 T HN 0.673 nan 8.240 nan 0.000 0.455 111 E N 0.567 120.722 120.200 -0.075 0.000 2.047 111 E HA -0.080 4.270 4.350 0.000 0.000 0.191 111 E C 2.442 179.002 176.600 -0.066 0.000 0.987 111 E CA 0.917 57.292 56.400 -0.042 0.000 0.799 111 E CB -0.172 29.546 29.700 0.029 0.000 0.752 111 E HN 0.467 nan 8.360 nan 0.000 0.449 112 A N 1.350 124.135 122.820 -0.057 0.000 1.835 112 A HA -0.146 4.174 4.320 0.000 0.000 0.215 112 A C 2.448 179.980 177.584 -0.087 0.000 1.199 112 A CA 2.017 54.014 52.037 -0.065 0.000 0.615 112 A CB -1.143 17.854 19.000 -0.005 0.000 0.838 112 A HN 0.396 nan 8.150 nan 0.000 0.444 113 A N -0.131 122.613 122.820 -0.127 0.000 1.903 113 A HA -0.026 4.294 4.320 0.000 0.000 0.219 113 A C 2.531 180.055 177.584 -0.099 0.000 1.191 113 A CA 2.876 54.827 52.037 -0.143 0.000 0.638 113 A CB -1.231 17.467 19.000 -0.503 0.000 0.823 113 A HN 1.281 nan 8.150 nan 0.000 0.451 114 A N -0.566 122.179 122.820 -0.124 0.000 1.933 114 A HA 0.144 4.464 4.320 0.000 0.000 0.218 114 A C 2.496 180.041 177.584 -0.065 0.000 1.175 114 A CA 2.229 54.216 52.037 -0.084 0.000 0.628 114 A CB -0.957 17.993 19.000 -0.084 0.000 0.814 114 A HN 1.142 nan 8.150 nan 0.000 0.444 115 A N -0.579 122.185 122.820 -0.094 0.000 1.873 115 A HA 0.032 4.352 4.320 0.000 0.000 0.215 115 A C 2.228 179.731 177.584 -0.135 0.000 1.186 115 A CA 1.691 53.653 52.037 -0.125 0.000 0.616 115 A CB -0.975 17.912 19.000 -0.189 0.000 0.823 115 A HN 0.382 nan 8.150 nan 0.000 0.442 116 V N -0.267 119.555 119.914 -0.153 0.000 2.287 116 V HA -0.249 3.871 4.120 0.000 0.000 0.248 116 V C 2.586 178.716 176.094 0.059 0.000 1.053 116 V CA 2.107 64.346 62.300 -0.101 0.000 1.027 116 V CB -0.870 30.985 31.823 0.052 0.000 0.646 116 V HN 0.367 nan 8.190 nan 0.000 0.447 117 V N 0.818 120.764 119.914 0.053 0.000 2.261 117 V HA -0.172 3.948 4.120 0.000 0.000 0.246 117 V C 2.681 178.794 176.094 0.032 0.000 1.047 117 V CA 2.225 64.561 62.300 0.060 0.000 1.015 117 V CB -1.505 30.349 31.823 0.052 0.000 0.642 117 V HN 0.607 nan 8.190 nan 0.000 0.446 118 G N -0.548 108.261 108.800 0.015 0.000 2.476 118 G HA2 -0.386 3.574 3.960 0.000 0.000 0.218 118 G HA3 -0.386 3.574 3.960 0.000 0.000 0.218 118 G C 1.460 176.375 174.900 0.026 0.000 1.164 118 G CA 1.552 46.658 45.100 0.011 0.000 0.768 118 G HN 0.712 nan 8.290 nan 0.000 0.560 119 H N 1.014 120.053 119.070 -0.052 0.000 2.357 119 H HA 0.224 4.781 4.556 0.000 0.000 0.301 119 H C 2.590 177.929 175.328 0.018 0.000 1.082 119 H CA 1.817 57.842 56.048 -0.037 0.000 1.342 119 H CB -0.369 29.327 29.762 -0.110 0.000 1.389 119 H HN 0.273 nan 8.280 nan 0.000 0.511 120 A N 0.410 123.132 122.820 -0.163 0.000 1.972 120 A HA -0.066 4.254 4.320 0.000 0.000 0.219 120 A C 2.095 179.611 177.584 -0.113 0.000 1.169 120 A CA 1.478 53.423 52.037 -0.152 0.000 0.635 120 A CB -0.467 18.558 19.000 0.042 0.000 0.810 120 A HN 0.423 nan 8.150 nan 0.000 0.446 121 L N -1.038 120.146 121.223 -0.065 0.000 2.162 121 L HA 0.088 4.428 4.340 0.000 0.000 0.205 121 L C 2.237 179.078 176.870 -0.048 0.000 1.086 121 L CA 1.593 56.410 54.840 -0.037 0.000 0.778 121 L CB -1.110 40.944 42.059 -0.010 0.000 0.928 121 L HN 0.308 nan 8.230 nan 0.000 0.446 122 E N 0.040 120.206 120.200 -0.057 0.000 2.023 122 E HA -0.059 4.291 4.350 0.000 0.000 0.195 122 E C 1.494 178.060 176.600 -0.057 0.000 0.964 122 E CA 1.229 57.605 56.400 -0.039 0.000 0.845 122 E CB -0.194 29.497 29.700 -0.015 0.000 0.813 122 E HN 0.393 nan 8.360 nan 0.000 0.476 123 D N -0.429 119.926 120.400 -0.074 0.000 2.349 123 D HA 0.012 4.652 4.640 0.000 0.000 0.224 123 D C 1.191 177.389 176.300 -0.171 0.000 1.029 123 D CA 0.635 54.600 54.000 -0.058 0.000 0.879 123 D CB 0.267 41.104 40.800 0.061 0.000 0.906 123 D HN 0.248 nan 8.370 nan 0.000 0.528 124 G N 0.637 109.245 108.800 -0.320 0.000 2.939 124 G HA2 0.223 4.183 3.960 0.000 0.000 0.210 124 G HA3 0.223 4.183 3.960 0.000 0.000 0.210 124 G C 1.326 176.167 174.900 -0.099 0.000 1.160 124 G CA 0.140 45.053 45.100 -0.312 0.000 0.770 124 G HN 0.393 nan 8.290 nan 0.000 0.543 125 G N -0.247 108.512 108.800 -0.069 0.000 2.249 125 G HA2 -0.253 3.707 3.960 0.000 0.000 0.273 125 G HA3 -0.253 3.707 3.960 0.000 0.000 0.273 125 G C 0.128 175.017 174.900 -0.019 0.000 1.036 125 G CA 0.464 45.547 45.100 -0.027 0.000 0.824 125 G HN 0.492 nan 8.290 nan 0.000 0.504 126 L N -0.788 120.419 121.223 -0.027 0.000 2.333 126 L HA 0.510 4.850 4.340 0.000 0.000 0.269 126 L C 0.608 177.475 176.870 -0.004 0.000 1.010 126 L CA -1.095 53.740 54.840 -0.008 0.000 0.818 126 L CB 1.428 43.486 42.059 -0.002 0.000 1.306 126 L HN -0.038 nan 8.230 nan 0.000 0.430 127 D N 0.363 120.767 120.400 0.006 0.000 2.262 127 D HA 0.048 4.688 4.640 0.000 0.000 0.212 127 D C 0.507 176.816 176.300 0.016 0.000 0.964 127 D CA 0.720 54.725 54.000 0.009 0.000 0.875 127 D CB 0.714 41.520 40.800 0.010 0.000 0.996 127 D HN 0.432 nan 8.370 nan 0.000 0.497 128 R N 0.133 120.647 120.500 0.024 0.000 2.795 128 R HA 0.570 4.910 4.340 0.000 0.000 0.268 128 R C -1.345 174.984 176.300 0.047 0.000 1.041 128 R CA -0.733 55.388 56.100 0.036 0.000 0.927 128 R CB 1.539 31.863 30.300 0.039 0.000 1.235 128 R HN -0.113 nan 8.270 nan 0.000 0.463 129 V N -2.752 117.200 119.914 0.064 0.000 3.048 129 V HA 0.640 4.760 4.120 0.000 0.000 0.303 129 V C -0.783 175.374 176.094 0.105 0.000 1.214 129 V CA -0.974 61.374 62.300 0.080 0.000 0.984 129 V CB 2.067 33.944 31.823 0.091 0.000 1.054 129 V HN 0.904 nan 8.190 nan 0.000 0.430 130 E N 1.287 121.556 120.200 0.114 0.000 2.339 130 E HA 0.899 5.250 4.350 0.000 0.000 0.262 130 E C -0.784 175.905 176.600 0.148 0.000 0.934 130 E CA -1.002 55.499 56.400 0.169 0.000 0.802 130 E CB 2.445 32.303 29.700 0.263 0.000 1.275 130 E HN 1.279 nan 8.360 nan 0.000 0.427 131 A N 1.652 124.611 122.820 0.230 0.000 2.547 131 A HA 0.352 4.672 4.320 0.000 0.000 0.279 131 A C -2.000 175.766 177.584 0.304 0.000 1.088 131 A CA -0.707 51.416 52.037 0.142 0.000 0.796 131 A CB 0.421 19.503 19.000 0.137 0.000 1.308 131 A HN 0.431 nan 8.150 nan 0.000 0.415 132 W N 3.047 124.295 121.300 -0.086 0.000 2.342 132 W HA 0.613 5.273 4.660 0.000 0.000 0.310 132 W C -0.302 176.164 176.519 -0.088 0.000 1.128 132 W CA -0.932 56.378 57.345 -0.058 0.000 1.322 132 W CB 0.233 29.676 29.460 -0.028 0.000 1.251 132 W HN 0.405 nan 8.180 nan 0.000 0.439 133 I N 1.764 122.410 120.570 0.127 0.000 2.569 133 I HA 0.203 4.373 4.170 0.000 0.000 0.296 133 I C 0.464 176.598 176.117 0.029 0.000 1.028 133 I CA -1.269 60.046 61.300 0.024 0.000 1.082 133 I CB 2.030 40.014 38.000 -0.027 0.000 1.264 133 I HN 0.194 nan 8.210 nan 0.000 0.429 134 E N 2.886 123.098 120.200 0.019 0.000 2.373 134 E HA 0.185 4.535 4.350 0.000 0.000 0.267 134 E C 0.870 177.424 176.600 -0.076 0.000 1.032 134 E CA 0.108 56.542 56.400 0.057 0.000 0.889 134 E CB 1.317 31.132 29.700 0.193 0.000 0.984 134 E HN 0.758 nan 8.360 nan 0.000 0.425 135 A N 3.805 126.624 122.820 -0.001 0.000 1.903 135 A HA -0.243 4.077 4.320 0.000 0.000 0.219 135 A C 1.961 179.487 177.584 -0.097 0.000 1.191 135 A CA 2.221 54.239 52.037 -0.032 0.000 0.638 135 A CB -1.040 17.974 19.000 0.023 0.000 0.823 135 A HN 0.812 nan 8.150 nan 0.000 0.451 136 G N -0.804 107.947 108.800 -0.083 0.000 2.448 136 G HA2 -0.170 3.790 3.960 0.000 0.000 0.218 136 G HA3 -0.170 3.790 3.960 0.000 0.000 0.218 136 G C 0.892 175.370 174.900 -0.703 0.000 1.135 136 G CA 0.493 45.514 45.100 -0.132 0.000 0.784 136 G HN 0.476 nan 8.290 nan 0.000 0.543 137 N N 0.859 118.745 118.700 -1.357 0.000 2.598 137 N HA 0.043 4.783 4.740 0.000 0.000 0.300 137 N C 1.607 176.770 175.510 -0.578 0.000 1.224 137 N CA -0.162 52.027 53.050 -1.434 0.000 1.125 137 N CB 0.379 38.114 38.487 -1.252 0.000 1.468 137 N HN -0.015 nan 8.380 nan 0.000 0.504 138 R N 1.937 122.218 120.500 -0.366 0.000 2.081 138 R HA 0.082 4.422 4.340 0.000 0.000 0.235 138 R C 1.679 177.887 176.300 -0.154 0.000 1.131 138 R CA 1.280 57.272 56.100 -0.181 0.000 0.960 138 R CB -0.054 30.193 30.300 -0.089 0.000 0.856 138 R HN 0.414 nan 8.270 nan 0.000 0.436 139 R N -0.676 119.717 120.500 -0.178 0.000 2.081 139 R HA -0.053 4.287 4.340 0.000 0.000 0.235 139 R C 2.353 178.584 176.300 -0.115 0.000 1.131 139 R CA 1.601 57.596 56.100 -0.175 0.000 0.960 139 R CB -0.784 29.346 30.300 -0.284 0.000 0.856 139 R HN 0.189 nan 8.270 nan 0.000 0.436 140 S N 0.868 116.517 115.700 -0.084 0.000 2.368 140 S HA -0.012 4.458 4.470 0.000 0.000 0.224 140 S C 2.079 176.777 174.600 0.164 0.000 1.029 140 S CA 0.721 59.011 58.200 0.150 0.000 0.988 140 S CB -0.078 63.166 63.200 0.073 0.000 0.838 140 S HN 0.175 nan 8.310 nan 0.000 0.462 141 L N 0.996 122.224 121.223 0.009 0.000 2.083 141 L HA -0.110 4.230 4.340 0.000 0.000 0.209 141 L C 2.810 179.688 176.870 0.013 0.000 1.083 141 L CA 1.223 56.073 54.840 0.017 0.000 0.752 141 L CB -0.637 41.392 42.059 -0.050 0.000 0.899 141 L HN 0.351 nan 8.230 nan 0.000 0.433 142 A N -0.250 122.553 122.820 -0.028 0.000 1.883 142 A HA -0.163 4.157 4.320 0.000 0.000 0.217 142 A C 2.344 179.888 177.584 -0.066 0.000 1.186 142 A CA 1.912 53.918 52.037 -0.051 0.000 0.624 142 A CB -0.872 18.083 19.000 -0.075 0.000 0.822 142 A HN 0.180 nan 8.150 nan 0.000 0.444 143 V N -0.030 119.833 119.914 -0.086 0.000 2.233 143 V HA -0.301 3.819 4.120 0.000 0.000 0.247 143 V C 3.089 179.077 176.094 -0.176 0.000 1.050 143 V CA 2.168 64.337 62.300 -0.218 0.000 1.010 143 V CB -1.440 30.114 31.823 -0.448 0.000 0.637 143 V HN 0.635 nan 8.190 nan 0.000 0.444 144 A N -0.144 122.683 122.820 0.011 0.000 1.948 144 A HA -0.221 4.099 4.320 0.000 0.000 0.220 144 A C 2.392 179.995 177.584 0.033 0.000 1.177 144 A CA 2.564 54.672 52.037 0.118 0.000 0.636 144 A CB -0.841 18.325 19.000 0.276 0.000 0.815 144 A HN 0.636 nan 8.150 nan 0.000 0.449 145 A N -0.424 122.400 122.820 0.006 0.000 1.845 145 A HA -0.152 4.168 4.320 0.000 0.000 0.215 145 A C 2.201 179.765 177.584 -0.033 0.000 1.195 145 A CA 1.572 53.602 52.037 -0.011 0.000 0.616 145 A CB -0.568 18.420 19.000 -0.020 0.000 0.832 145 A HN 0.515 nan 8.150 nan 0.000 0.443 146 R N -0.723 119.741 120.500 -0.061 0.000 2.154 146 R HA -0.131 4.209 4.340 0.000 0.000 0.248 146 R C 1.789 178.046 176.300 -0.072 0.000 1.155 146 R CA 1.563 57.620 56.100 -0.072 0.000 0.979 146 R CB -0.458 29.782 30.300 -0.100 0.000 0.869 146 R HN 0.411 nan 8.270 nan 0.000 0.452 147 V N -0.997 118.868 119.914 -0.083 0.000 3.129 147 V HA 0.077 4.197 4.120 0.000 0.000 0.259 147 V C 1.360 177.439 176.094 -0.025 0.000 1.116 147 V CA 1.288 63.546 62.300 -0.070 0.000 1.127 147 V CB 0.294 32.056 31.823 -0.101 0.000 0.742 147 V HN 0.695 nan 8.190 nan 0.000 0.474 148 G N -0.014 108.779 108.800 -0.012 0.000 2.138 148 G HA2 -0.173 3.787 3.960 0.000 0.000 0.193 148 G HA3 -0.173 3.787 3.960 0.000 0.000 0.193 148 G C -0.053 174.861 174.900 0.023 0.000 0.998 148 G CA -0.340 44.761 45.100 0.003 0.000 0.668 148 G HN 0.364 nan 8.290 nan 0.000 0.516 149 L N 2.305 123.552 121.223 0.041 0.000 2.290 149 L HA 0.563 4.903 4.340 0.000 0.000 0.284 149 L C 0.951 177.850 176.870 0.048 0.000 1.078 149 L CA 0.215 55.094 54.840 0.066 0.000 0.815 149 L CB 1.269 43.400 42.059 0.120 0.000 1.162 149 L HN 0.393 nan 8.230 nan 0.000 0.435 150 T N -0.774 113.803 114.554 0.039 0.000 2.885 150 T HA 0.294 4.644 4.350 0.000 0.000 0.285 150 T C -0.202 174.508 174.700 0.017 0.000 1.019 150 T CA -0.937 61.176 62.100 0.021 0.000 1.010 150 T CB 1.939 70.813 68.868 0.010 0.000 1.022 150 T HN 0.495 nan 8.240 nan 0.000 0.466 151 E N 0.848 121.048 120.200 0.001 0.000 2.652 151 E HA -0.034 4.316 4.350 0.000 0.000 0.255 151 E C 0.421 177.010 176.600 -0.019 0.000 0.952 151 E CA -0.208 56.184 56.400 -0.015 0.000 0.947 151 E CB 0.377 30.057 29.700 -0.034 0.000 0.912 151 E HN 0.423 nan 8.360 nan 0.000 0.489 152 R N 1.925 122.410 120.500 -0.025 0.000 2.369 152 R HA 0.358 4.698 4.340 0.000 0.000 0.210 152 R C -0.035 176.231 176.300 -0.055 0.000 0.881 152 R CA 0.521 56.605 56.100 -0.027 0.000 1.031 152 R CB 0.651 30.948 30.300 -0.004 0.000 1.184 152 R HN 0.463 nan 8.270 nan 0.000 0.581 153 A N 0.105 122.873 122.820 -0.087 0.000 2.552 153 A HA 0.776 5.096 4.320 0.000 0.000 0.308 153 A C -1.520 175.973 177.584 -0.151 0.000 1.114 153 A CA -0.584 51.382 52.037 -0.118 0.000 0.610 153 A CB 1.111 20.028 19.000 -0.139 0.000 1.402 153 A HN 0.033 nan 8.150 nan 0.000 0.563 154 R N -1.573 118.823 120.500 -0.173 0.000 2.629 154 R HA 0.676 5.016 4.340 0.000 0.000 0.266 154 R C -1.858 174.321 176.300 -0.202 0.000 1.051 154 R CA -0.377 55.616 56.100 -0.179 0.000 0.895 154 R CB 2.037 32.264 30.300 -0.123 0.000 1.246 154 R HN 1.201 nan 8.270 nan 0.000 0.459 155 L N -0.853 120.238 121.223 -0.221 0.000 2.600 155 L HA 1.008 5.348 4.340 0.000 0.000 0.257 155 L C -1.373 175.395 176.870 -0.170 0.000 1.048 155 L CA -1.099 53.616 54.840 -0.208 0.000 0.869 155 L CB 1.783 43.650 42.059 -0.319 0.000 1.482 155 L HN 0.594 nan 8.230 nan 0.000 0.408 156 A N 0.288 123.021 122.820 -0.145 0.000 2.337 156 A HA 0.906 5.226 4.320 0.000 0.000 0.329 156 A C -0.767 176.692 177.584 -0.207 0.000 1.146 156 A CA -0.337 51.597 52.037 -0.171 0.000 0.800 156 A CB 1.669 20.603 19.000 -0.109 0.000 1.220 156 A HN 0.827 nan 8.150 nan 0.000 0.472 157 Q N 0.066 119.613 119.800 -0.422 0.000 2.553 157 Q HA 0.481 4.821 4.340 0.000 0.000 0.293 157 Q C -1.683 173.978 176.000 -0.564 0.000 1.038 157 Q CA -0.703 54.854 55.803 -0.410 0.000 0.777 157 Q CB 2.038 30.574 28.738 -0.338 0.000 1.487 157 Q HN 0.912 nan 8.270 nan 0.000 0.426 158 H N 0.970 119.839 119.070 -0.334 0.000 2.856 158 H HA 0.334 4.890 4.556 0.000 0.000 0.355 158 H C -1.719 173.630 175.328 0.035 0.000 1.079 158 H CA -0.454 55.489 56.048 -0.174 0.000 1.240 158 H CB 0.917 30.642 29.762 -0.062 0.000 1.701 158 H HN 0.584 nan 8.280 nan 0.000 0.527 159 Y N 5.317 125.386 120.300 -0.384 0.000 2.335 159 Y HA 0.224 4.774 4.550 0.000 0.000 0.339 159 Y C -1.632 173.936 175.900 -0.553 0.000 0.987 159 Y CA -2.855 55.080 58.100 -0.276 0.000 1.140 159 Y CB 1.152 39.513 38.460 -0.165 0.000 1.173 159 Y HN 0.556 nan 8.280 nan 0.000 0.486 160 P HA -0.261 nan 4.420 nan 0.000 0.218 160 P C 1.142 178.474 177.300 0.053 0.000 1.154 160 P CA 2.416 65.546 63.100 0.050 0.000 0.872 160 P CB 0.017 31.806 31.700 0.148 0.000 0.790 161 H N -2.645 116.439 119.070 0.024 0.000 2.521 161 H HA 0.117 4.673 4.556 0.000 0.000 0.286 161 H C 1.135 176.482 175.328 0.033 0.000 1.034 161 H CA 0.171 56.238 56.048 0.031 0.000 1.278 161 H CB -0.417 29.358 29.762 0.023 0.000 1.386 161 H HN -0.070 nan 8.280 nan 0.000 0.567 162 R N 1.715 121.915 120.500 -0.500 0.000 2.500 162 R HA 0.148 4.488 4.340 0.000 0.000 0.275 162 R C -1.342 174.940 176.300 -0.030 0.000 1.051 162 R CA -1.791 54.116 56.100 -0.322 0.000 1.088 162 R CB 0.655 30.729 30.300 -0.377 0.000 1.063 162 R HN 0.171 nan 8.270 nan 0.000 0.511 163 P HA 0.025 nan 4.420 nan 0.000 0.216 163 P C 0.033 177.438 177.300 0.175 0.000 1.153 163 P CA 0.992 64.153 63.100 0.100 0.000 0.844 163 P CB 0.380 32.111 31.700 0.051 0.000 0.787 164 G N -0.614 108.291 108.800 0.175 0.000 2.949 164 G HA2 0.565 4.526 3.960 0.000 0.000 0.285 164 G HA3 0.565 4.526 3.960 0.000 0.000 0.285 164 G C -3.079 172.012 174.900 0.319 0.000 1.395 164 G CA -1.438 43.780 45.100 0.196 0.000 0.901 164 G HN -0.114 nan 8.290 nan 0.000 0.519 165 P HA 0.278 nan 4.420 nan 0.000 0.277 165 P C -1.035 176.310 177.300 0.076 0.000 1.276 165 P CA 0.014 63.174 63.100 0.100 0.000 0.788 165 P CB 1.011 32.699 31.700 -0.021 0.000 1.114 166 H N -2.831 116.210 119.070 -0.048 0.000 2.990 166 H HA 0.468 5.024 4.556 0.000 0.000 0.336 166 H C -0.905 174.403 175.328 -0.032 0.000 1.306 166 H CA -0.830 55.199 56.048 -0.032 0.000 1.118 166 H CB 1.135 30.871 29.762 -0.044 0.000 1.856 166 H HN 0.513 nan 8.280 nan 0.000 0.538 170 V N 5.575 125.392 119.914 -0.161 0.000 2.294 170 V HA 0.508 4.629 4.120 0.000 0.000 0.272 170 V C -0.235 175.858 176.094 -0.003 0.000 1.027 170 V CA -0.270 61.944 62.300 -0.144 0.000 0.823 170 V CB 0.964 32.599 31.823 -0.314 0.000 1.030 170 V HN 0.640 nan 8.190 nan 0.000 0.457 171 L N 4.184 125.457 121.223 0.084 0.000 2.334 171 L HA 0.960 5.300 4.340 0.000 0.000 0.275 171 L C 0.737 177.680 176.870 0.121 0.000 1.036 171 L CA 0.282 55.174 54.840 0.086 0.000 0.807 171 L CB 1.633 43.751 42.059 0.099 0.000 1.231 171 L HN 0.690 nan 8.230 nan 0.000 0.438 172 G N 0.999 109.853 108.800 0.090 0.000 2.684 172 G HA2 0.689 4.649 3.960 0.000 0.000 0.290 172 G HA3 0.689 4.649 3.960 0.000 0.000 0.290 172 G C -1.988 172.954 174.900 0.069 0.000 1.425 172 G CA -0.568 44.589 45.100 0.094 0.000 0.822 172 G HN 0.493 nan 8.290 nan 0.000 0.482 173 K N -0.688 119.752 120.400 0.066 0.000 2.525 173 K HA 0.716 5.036 4.320 0.000 0.000 0.254 173 K C -1.073 175.551 176.600 0.041 0.000 0.934 173 K CA -0.621 55.694 56.287 0.048 0.000 0.802 173 K CB 2.185 34.715 32.500 0.049 0.000 1.295 173 K HN 0.985 nan 8.250 nan 0.000 0.433 174 A N 2.905 125.742 122.820 0.029 0.000 2.413 174 A HA 0.469 4.789 4.320 0.000 0.000 0.307 174 A C 0.257 177.850 177.584 0.016 0.000 1.087 174 A CA -0.749 51.302 52.037 0.023 0.000 0.750 174 A CB 1.697 20.709 19.000 0.021 0.000 1.296 174 A HN 0.940 nan 8.150 nan 0.000 0.423 175 R N -0.327 120.180 120.500 0.012 0.000 2.189 175 R HA 0.158 4.498 4.340 0.000 0.000 0.223 175 R C 0.286 176.589 176.300 0.006 0.000 1.092 175 R CA 1.374 57.478 56.100 0.007 0.000 0.989 175 R CB 0.015 30.316 30.300 0.003 0.000 0.876 175 R HN 0.899 nan 8.270 nan 0.000 0.457 176 A N 0.617 123.442 122.820 0.008 0.000 2.555 176 A HA 0.319 4.639 4.320 0.000 0.000 0.297 176 A C -1.365 176.224 177.584 0.008 0.000 1.060 176 A CA -0.946 51.095 52.037 0.006 0.000 0.710 176 A CB 1.287 20.290 19.000 0.005 0.000 1.282 176 A HN 0.012 nan 8.150 nan 0.000 0.399 177 E N 1.092 121.296 120.200 0.007 0.000 2.250 177 E HA 0.506 4.856 4.350 0.000 0.000 0.269 177 E C -0.889 175.714 176.600 0.006 0.000 1.018 177 E CA -0.524 55.881 56.400 0.007 0.000 0.873 177 E CB 1.270 30.974 29.700 0.006 0.000 1.134 177 E HN 0.613 nan 8.360 nan 0.000 0.403 178 E N 1.648 121.851 120.200 0.006 0.000 2.197 178 E HA 0.230 4.581 4.350 0.000 0.000 0.281 178 E C -1.815 174.787 176.600 0.004 0.000 0.995 178 E CA -1.615 54.787 56.400 0.005 0.000 0.808 178 E CB 0.500 30.203 29.700 0.005 0.000 1.093 178 E HN 0.168 nan 8.360 nan 0.000 0.394 179 P HA -0.038 nan 4.420 nan 0.000 0.212 179 P C -0.113 177.189 177.300 0.002 0.000 1.179 179 P CA 0.573 63.674 63.100 0.002 0.000 0.898 179 P CB 0.215 31.916 31.700 0.002 0.000 0.775 180 L N 0.693 121.918 121.223 0.003 0.000 2.617 180 L HA 0.175 4.515 4.340 0.000 0.000 0.282 180 L C 0.684 177.556 176.870 0.003 0.000 1.174 180 L CA 0.050 54.891 54.840 0.003 0.000 1.016 180 L CB -1.301 40.759 42.059 0.003 0.000 1.337 180 L HN 0.087 nan 8.230 nan 0.000 0.460 181 T N 0.780 115.336 114.554 0.003 0.000 2.906 181 T HA 0.519 4.869 4.350 0.000 0.000 0.295 181 T C -0.200 174.502 174.700 0.004 0.000 1.075 181 T CA -0.484 61.618 62.100 0.003 0.000 1.005 181 T CB 2.149 71.019 68.868 0.003 0.000 1.136 181 T HN 0.499 nan 8.240 nan 0.000 0.498 182 T N 2.752 117.309 114.554 0.004 0.000 2.794 182 T HA 0.499 4.849 4.350 0.000 0.000 0.280 182 T C 1.129 175.832 174.700 0.005 0.000 0.987 182 T CA -0.828 61.276 62.100 0.006 0.000 0.993 182 T CB 0.596 69.469 68.868 0.008 0.000 0.939 182 T HN 0.551 nan 8.240 nan 0.000 0.449 183 L N 2.482 123.710 121.223 0.008 0.000 2.416 183 L HA 0.564 4.904 4.340 0.000 0.000 0.216 183 L C 1.208 178.084 176.870 0.010 0.000 1.098 183 L CA -0.103 54.740 54.840 0.006 0.000 0.840 183 L CB -0.286 41.777 42.059 0.006 0.000 0.981 183 L HN 0.850 nan 8.230 nan 0.000 0.462 184 A N -0.397 122.433 122.820 0.017 0.000 2.604 184 A HA 0.689 5.009 4.320 0.000 0.000 0.295 184 A C -1.384 176.217 177.584 0.029 0.000 1.067 184 A CA -0.363 51.688 52.037 0.024 0.000 0.683 184 A CB 1.864 20.882 19.000 0.031 0.000 1.281 184 A HN -0.217 nan 8.150 nan 0.000 0.407 185 V N 3.313 123.247 119.914 0.033 0.000 2.357 185 V HA 0.357 4.477 4.120 0.000 0.000 0.281 185 V C -0.747 175.379 176.094 0.053 0.000 1.015 185 V CA -0.309 62.013 62.300 0.037 0.000 0.827 185 V CB 1.122 32.960 31.823 0.026 0.000 1.018 185 V HN 0.671 nan 8.190 nan 0.000 0.432 186 I N 3.525 124.134 120.570 0.064 0.000 2.312 186 I HA 0.387 4.557 4.170 0.000 0.000 0.290 186 I C 0.552 176.721 176.117 0.087 0.000 1.008 186 I CA 0.019 61.370 61.300 0.084 0.000 1.226 186 I CB 1.397 39.452 38.000 0.092 0.000 1.371 186 I HN 0.595 nan 8.210 nan 0.000 0.468 187 T N 4.230 118.839 114.554 0.093 0.000 2.867 187 T HA 0.297 4.647 4.350 0.000 0.000 0.282 187 T C -0.286 174.458 174.700 0.073 0.000 1.000 187 T CA -0.531 61.604 62.100 0.058 0.000 1.042 187 T CB 1.868 70.739 68.868 0.005 0.000 0.973 187 T HN 0.710 nan 8.240 nan 0.000 0.465 188 E N 3.641 123.873 120.200 0.053 0.000 2.216 188 E HA 0.427 4.777 4.350 0.000 0.000 0.279 188 E C -0.971 175.607 176.600 -0.036 0.000 0.997 188 E CA -0.682 55.756 56.400 0.064 0.000 0.817 188 E CB 0.729 30.505 29.700 0.127 0.000 1.096 188 E HN 0.637 nan 8.360 nan 0.000 0.393 189 L N 6.724 127.911 121.223 -0.060 0.000 2.294 189 L HA 0.398 4.738 4.340 0.000 0.000 0.283 189 L C -2.277 174.568 176.870 -0.042 0.000 1.015 189 L CA -2.388 52.314 54.840 -0.231 0.000 0.831 189 L CB 1.571 43.413 42.059 -0.362 0.000 1.217 189 L HN 0.418 nan 8.230 nan 0.000 0.420 190 P HA 0.136 nan 4.420 nan 0.000 0.276 190 P C -0.746 176.696 177.300 0.238 0.000 1.253 190 P CA -0.135 63.056 63.100 0.151 0.000 0.766 190 P CB 1.044 32.832 31.700 0.147 0.000 0.845 191 V N 1.997 121.999 119.914 0.147 0.000 3.040 191 V HA 0.510 4.630 4.120 0.000 0.000 0.312 191 V C 1.309 177.446 176.094 0.072 0.000 1.115 191 V CA -0.984 61.388 62.300 0.120 0.000 0.998 191 V CB 2.492 34.379 31.823 0.106 0.000 1.042 191 V HN 0.307 nan 8.190 nan 0.000 0.433 192 R N 0.610 121.138 120.500 0.047 0.000 2.056 192 R HA 0.073 4.413 4.340 0.000 0.000 0.227 192 R C -0.029 176.290 176.300 0.031 0.000 1.149 192 R CA 1.321 57.440 56.100 0.032 0.000 0.937 192 R CB -0.151 30.158 30.300 0.016 0.000 0.835 192 R HN 0.836 nan 8.270 nan 0.000 0.430 193 D N 0.748 121.164 120.400 0.027 0.000 2.460 193 D HA 0.161 4.801 4.640 0.000 0.000 0.232 193 D C 0.940 177.252 176.300 0.020 0.000 1.079 193 D CA -0.230 53.783 54.000 0.021 0.000 0.864 193 D CB 1.711 42.519 40.800 0.014 0.000 1.048 193 D HN -0.231 nan 8.370 nan 0.000 0.523 194 V N 3.738 123.663 119.914 0.019 0.000 2.287 194 V HA -0.252 3.868 4.120 0.000 0.000 0.248 194 V C 2.366 178.451 176.094 -0.015 0.000 1.053 194 V CA 2.317 64.618 62.300 0.001 0.000 1.027 194 V CB -0.624 31.195 31.823 -0.007 0.000 0.646 194 V HN 0.707 nan 8.190 nan 0.000 0.447 195 A N -0.238 122.576 122.820 -0.011 0.000 1.908 195 A HA -0.164 4.157 4.320 0.000 0.000 0.218 195 A C 2.410 179.986 177.584 -0.013 0.000 1.181 195 A CA 2.279 54.306 52.037 -0.017 0.000 0.627 195 A CB -0.791 18.203 19.000 -0.009 0.000 0.818 195 A HN 0.596 nan 8.150 nan 0.000 0.445 196 A N -1.266 121.552 122.820 -0.003 0.000 1.877 196 A HA -0.075 4.245 4.320 0.000 0.000 0.216 196 A C 2.328 179.915 177.584 0.005 0.000 1.186 196 A CA 2.302 54.339 52.037 0.001 0.000 0.620 196 A CB -1.345 17.658 19.000 0.005 0.000 0.822 196 A HN 0.414 nan 8.150 nan 0.000 0.443 197 T N 0.517 115.079 114.554 0.014 0.000 2.622 197 T HA -0.158 4.192 4.350 0.000 0.000 0.266 197 T C 1.830 176.543 174.700 0.021 0.000 1.047 197 T CA 1.613 63.733 62.100 0.033 0.000 1.159 197 T CB -0.501 68.399 68.868 0.053 0.000 0.863 197 T HN 0.352 nan 8.240 nan 0.000 0.422 198 L N 0.266 121.483 121.223 -0.010 0.000 2.051 198 L HA -0.203 4.137 4.340 0.000 0.000 0.214 198 L C 2.901 179.751 176.870 -0.034 0.000 1.076 198 L CA 1.572 56.386 54.840 -0.044 0.000 0.758 198 L CB -0.414 41.598 42.059 -0.078 0.000 0.890 198 L HN 0.189 nan 8.230 nan 0.000 0.433 199 R N -0.407 120.080 120.500 -0.023 0.000 2.092 199 R HA -0.148 4.192 4.340 0.000 0.000 0.231 199 R C 2.291 178.585 176.300 -0.011 0.000 1.119 199 R CA 1.058 57.146 56.100 -0.020 0.000 0.970 199 R CB -0.092 30.199 30.300 -0.016 0.000 0.864 199 R HN 0.352 nan 8.270 nan 0.000 0.440 200 L N 0.234 121.458 121.223 0.002 0.000 1.973 200 L HA -0.160 4.180 4.340 0.000 0.000 0.208 200 L C 2.151 179.034 176.870 0.022 0.000 1.073 200 L CA 1.421 56.269 54.840 0.012 0.000 0.746 200 L CB -0.482 41.590 42.059 0.023 0.000 0.891 200 L HN 0.071 nan 8.230 nan 0.000 0.433 201 V N 0.586 120.525 119.914 0.041 0.000 2.278 201 V HA -0.378 3.742 4.120 0.000 0.000 0.251 201 V C 2.468 178.572 176.094 0.015 0.000 1.062 201 V CA 2.309 64.648 62.300 0.065 0.000 1.038 201 V CB -0.600 31.283 31.823 0.101 0.000 0.646 201 V HN 0.512 nan 8.190 nan 0.000 0.447 202 E N -0.464 119.725 120.200 -0.019 0.000 2.118 202 E HA -0.236 4.114 4.350 0.000 0.000 0.195 202 E C 2.250 178.836 176.600 -0.022 0.000 0.992 202 E CA 1.414 57.791 56.400 -0.037 0.000 0.804 202 E CB -0.283 29.388 29.700 -0.049 0.000 0.741 202 E HN 0.657 nan 8.360 nan 0.000 0.458 203 A N 1.136 123.949 122.820 -0.012 0.000 1.843 203 A HA 0.040 4.360 4.320 0.000 0.000 0.213 203 A C 2.334 179.918 177.584 0.000 0.000 1.202 203 A CA 1.393 53.424 52.037 -0.010 0.000 0.607 203 A CB -0.605 18.389 19.000 -0.011 0.000 0.847 203 A HN 0.284 nan 8.150 nan 0.000 0.445 204 A N -0.504 122.324 122.820 0.013 0.000 1.873 204 A HA 0.127 4.448 4.320 0.000 0.000 0.215 204 A C 1.748 179.362 177.584 0.049 0.000 1.186 204 A CA 1.363 53.417 52.037 0.028 0.000 0.616 204 A CB -0.446 18.578 19.000 0.040 0.000 0.823 204 A HN 0.439 nan 8.150 nan 0.000 0.442 205 L N -0.847 120.407 121.223 0.050 0.000 2.818 205 L HA 0.292 4.632 4.340 0.000 0.000 0.243 205 L C 1.371 178.254 176.870 0.023 0.000 1.185 205 L CA 0.212 55.085 54.840 0.055 0.000 0.988 205 L CB -0.185 41.927 42.059 0.088 0.000 1.292 205 L HN 0.505 nan 8.230 nan 0.000 0.519 206 G N 1.161 109.964 108.800 0.005 0.000 2.337 206 G HA2 -0.328 3.632 3.960 0.000 0.000 0.290 206 G HA3 -0.328 3.632 3.960 0.000 0.000 0.290 206 G C 0.626 175.499 174.900 -0.045 0.000 1.003 206 G CA 0.500 45.589 45.100 -0.019 0.000 0.825 206 G HN 0.556 nan 8.290 nan 0.000 0.509 207 A N -0.389 122.399 122.820 -0.054 0.000 2.256 207 A HA 0.881 5.201 4.320 0.000 0.000 0.276 207 A C 0.895 178.408 177.584 -0.118 0.000 1.259 207 A CA 0.743 52.717 52.037 -0.104 0.000 0.813 207 A CB 0.438 19.350 19.000 -0.146 0.000 1.200 207 A HN 1.704 nan 8.150 nan 0.000 0.506 208 R N -1.170 119.237 120.500 -0.155 0.000 2.594 208 R HA 0.414 4.755 4.340 0.000 0.000 0.265 208 R C -1.254 174.943 176.300 -0.172 0.000 1.070 208 R CA 0.033 56.048 56.100 -0.142 0.000 0.909 208 R CB 0.925 31.146 30.300 -0.131 0.000 1.243 208 R HN 0.725 nan 8.270 nan 0.000 0.455 209 T N 2.037 116.499 114.554 -0.153 0.000 2.776 209 T HA 0.299 4.649 4.350 0.000 0.000 0.292 209 T C 1.343 175.960 174.700 -0.138 0.000 0.921 209 T CA 0.321 62.311 62.100 -0.183 0.000 1.038 209 T CB 0.591 69.365 68.868 -0.157 0.000 0.910 209 T HN 0.642 nan 8.240 nan 0.000 0.536 210 A N 5.195 127.919 122.820 -0.160 0.000 1.972 210 A HA 0.337 4.657 4.320 0.000 0.000 0.219 210 A C 0.610 178.263 177.584 0.115 0.000 1.169 210 A CA 1.131 53.148 52.037 -0.034 0.000 0.635 210 A CB -0.539 18.453 19.000 -0.014 0.000 0.810 210 A HN 1.198 nan 8.150 nan 0.000 0.446 211 F N -5.329 114.566 119.950 -0.093 0.000 2.799 211 F HA 0.668 5.195 4.527 0.000 0.000 0.316 211 F C -0.885 174.866 175.800 -0.082 0.000 1.155 211 F CA -1.127 56.834 58.000 -0.064 0.000 0.916 211 F CB 0.443 39.424 39.000 -0.032 0.000 1.294 211 F HN 0.328 nan 8.300 nan 0.000 0.447 212 A N 1.476 124.457 122.820 0.267 0.000 2.556 212 A HA 0.867 5.187 4.320 0.000 0.000 0.294 212 A C -1.754 176.005 177.584 0.291 0.000 1.091 212 A CA -0.808 51.294 52.037 0.107 0.000 0.704 212 A CB 1.713 20.721 19.000 0.013 0.000 1.300 212 A HN 0.911 nan 8.150 nan 0.000 0.406 213 I N 1.799 122.511 120.570 0.235 0.000 2.623 213 I HA 0.565 4.736 4.170 0.000 0.000 0.275 213 I C 0.444 176.655 176.117 0.157 0.000 1.108 213 I CA 0.337 61.787 61.300 0.250 0.000 1.120 213 I CB 1.003 39.238 38.000 0.391 0.000 1.249 213 I HN 1.240 nan 8.210 nan 0.000 0.500 214 G N 3.985 112.849 108.800 0.105 0.000 2.334 214 G HA2 0.025 3.985 3.960 0.000 0.000 0.315 214 G HA3 0.025 3.985 3.960 0.000 0.000 0.315 214 G C -1.793 173.137 174.900 0.050 0.000 1.284 214 G CA -0.816 44.328 45.100 0.073 0.000 0.985 214 G HN 0.453 nan 8.290 nan 0.000 0.504 215 D N 0.757 121.180 120.400 0.038 0.000 2.474 215 D HA 0.511 5.151 4.640 0.000 0.000 0.234 215 D C -2.211 174.102 176.300 0.022 0.000 1.323 215 D CA -0.501 53.515 54.000 0.026 0.000 0.915 215 D CB 0.963 41.777 40.800 0.023 0.000 1.487 215 D HN 0.440 nan 8.370 nan 0.000 0.524 216 P HA 0.285 nan 4.420 nan 0.000 0.271 216 P C -2.565 174.752 177.300 0.029 0.000 1.218 216 P CA -1.136 61.975 63.100 0.018 0.000 0.780 216 P CB 0.056 31.764 31.700 0.014 0.000 0.901 217 P HA -0.030 nan 4.420 nan 0.000 0.266 217 P C 0.088 177.424 177.300 0.060 0.000 1.193 217 P CA 0.358 63.485 63.100 0.045 0.000 0.770 217 P CB 0.916 32.622 31.700 0.011 0.000 0.836 218 E N 0.785 121.050 120.200 0.108 0.000 2.498 218 E HA 0.161 4.511 4.350 0.000 0.000 0.203 218 E C -0.259 176.478 176.600 0.229 0.000 1.013 218 E CA 0.159 56.636 56.400 0.129 0.000 0.927 218 E CB 0.292 30.061 29.700 0.116 0.000 1.012 218 E HN 0.447 nan 8.360 nan 0.000 0.482 219 F N 0.482 120.448 119.950 0.027 0.000 2.670 219 F HA 0.485 5.012 4.527 0.000 0.000 0.332 219 F C -1.641 174.137 175.800 -0.036 0.000 1.179 219 F CA -0.735 57.279 58.000 0.022 0.000 1.076 219 F CB 0.831 39.877 39.000 0.077 0.000 1.322 219 F HN -0.124 nan 8.300 nan 0.000 0.515 220 A N 4.189 126.524 122.820 -0.809 0.000 2.504 220 A HA 0.844 5.165 4.320 0.000 0.000 0.285 220 A C -1.573 175.271 177.584 -1.233 0.000 1.261 220 A CA -0.677 50.815 52.037 -0.909 0.000 0.741 220 A CB 1.908 20.619 19.000 -0.481 0.000 1.327 220 A HN 0.784 nan 8.150 nan 0.000 0.441 221 E N -0.436 119.075 120.200 -1.147 0.000 2.274 221 E HA 0.585 4.935 4.350 0.000 0.000 0.269 221 E C -1.080 175.157 176.600 -0.605 0.000 0.891 221 E CA -0.661 55.216 56.400 -0.871 0.000 0.784 221 E CB 1.766 30.894 29.700 -0.952 0.000 1.225 221 E HN 1.083 nan 8.360 nan 0.000 0.412 222 A N 3.465 125.922 122.820 -0.605 0.000 2.253 222 A HA 0.711 5.031 4.320 0.000 0.000 0.316 222 A C -0.139 177.117 177.584 -0.546 0.000 1.327 222 A CA -0.151 51.534 52.037 -0.587 0.000 0.917 222 A CB 0.868 19.414 19.000 -0.756 0.000 1.162 222 A HN 0.640 nan 8.150 nan 0.000 0.535 223 A N 2.823 125.446 122.820 -0.328 0.000 2.354 223 A HA 0.523 4.843 4.320 0.000 0.000 0.281 223 A C 0.619 178.087 177.584 -0.193 0.000 1.174 223 A CA -0.437 51.471 52.037 -0.215 0.000 0.828 223 A CB -0.129 18.796 19.000 -0.126 0.000 1.099 223 A HN 0.906 nan 8.150 nan 0.000 0.516 224 L N 2.348 123.483 121.223 -0.147 0.000 2.610 224 L HA 0.093 4.433 4.340 0.000 0.000 0.232 224 L C 1.017 177.869 176.870 -0.030 0.000 1.149 224 L CA 0.820 55.613 54.840 -0.079 0.000 0.872 224 L CB -0.686 41.363 42.059 -0.017 0.000 0.992 224 L HN 0.875 nan 8.230 nan 0.000 0.447 225 T N -5.656 108.879 114.554 -0.031 0.000 2.883 225 T HA 0.362 4.712 4.350 0.000 0.000 0.301 225 T C -2.507 172.097 174.700 -0.160 0.000 1.158 225 T CA -1.601 60.492 62.100 -0.011 0.000 1.007 225 T CB 2.170 71.163 68.868 0.209 0.000 1.186 225 T HN -0.285 nan 8.240 nan 0.000 0.499 226 P HA 0.187 nan 4.420 nan 0.000 0.253 226 P C -0.853 176.028 177.300 -0.699 0.000 1.281 226 P CA -0.122 62.617 63.100 -0.601 0.000 0.792 226 P CB -0.359 30.890 31.700 -0.753 0.000 1.193 227 W N -0.674 120.614 121.300 -0.020 0.000 2.570 227 W HA 0.375 5.035 4.660 0.000 0.000 0.337 227 W C 1.717 178.228 176.519 -0.012 0.000 1.067 227 W CA -0.633 56.703 57.345 -0.014 0.000 1.229 227 W CB 0.094 29.546 29.460 -0.013 0.000 1.355 227 W HN -0.348 nan 8.180 nan 0.000 0.555 228 S N 1.187 117.025 115.700 0.231 0.000 2.389 228 S HA -0.154 4.316 4.470 0.000 0.000 0.231 228 S C 0.667 175.335 174.600 0.114 0.000 1.052 228 S CA 1.876 60.155 58.200 0.130 0.000 1.053 228 S CB -0.330 62.938 63.200 0.113 0.000 0.886 228 S HN 0.528 nan 8.310 nan 0.000 0.456 229 A N -0.879 122.023 122.820 0.137 0.000 2.430 229 A HA 0.810 5.130 4.320 0.000 0.000 0.300 229 A C 0.229 177.880 177.584 0.111 0.000 1.124 229 A CA -0.069 52.025 52.037 0.095 0.000 0.766 229 A CB 1.448 20.484 19.000 0.061 0.000 1.328 229 A HN 0.853 nan 8.150 nan 0.000 0.424 230 G N -0.615 108.229 108.800 0.074 0.000 2.357 230 G HA2 0.384 4.344 3.960 0.000 0.000 0.289 230 G HA3 0.384 4.344 3.960 0.000 0.000 0.289 230 G C -3.433 171.496 174.900 0.049 0.000 1.302 230 G CA -0.565 44.577 45.100 0.071 0.000 0.936 230 G HN 0.698 nan 8.290 nan 0.000 0.513 231 P HA 0.429 nan 4.420 nan 0.000 0.267 231 P C -0.108 177.198 177.300 0.009 0.000 1.205 231 P CA 0.232 63.358 63.100 0.043 0.000 0.765 231 P CB 0.565 32.297 31.700 0.053 0.000 0.828 232 R N 1.846 122.354 120.500 0.013 0.000 2.828 232 R HA 0.509 4.849 4.340 0.000 0.000 0.280 232 R C -1.816 174.483 176.300 -0.001 0.000 1.020 232 R CA -0.752 55.279 56.100 -0.116 0.000 0.855 232 R CB 0.341 30.542 30.300 -0.165 0.000 1.278 232 R HN 0.382 nan 8.270 nan 0.000 0.495 233 F N -1.189 118.715 119.950 -0.078 0.000 2.629 233 F HA 0.757 5.284 4.527 0.000 0.000 0.316 233 F C -0.595 175.112 175.800 -0.154 0.000 1.081 233 F CA -1.437 56.509 58.000 -0.090 0.000 0.954 233 F CB 1.401 40.347 39.000 -0.091 0.000 1.337 233 F HN 0.424 nan 8.300 nan 0.000 0.474 234 R N 1.048 121.596 120.500 0.080 0.000 2.540 234 R HA 0.699 5.039 4.340 0.000 0.000 0.287 234 R C -1.583 174.683 176.300 -0.057 0.000 0.980 234 R CA -0.872 55.138 56.100 -0.151 0.000 0.966 234 R CB 1.436 31.675 30.300 -0.102 0.000 1.106 234 R HN 0.462 nan 8.270 nan 0.000 0.480 235 L N 1.592 122.669 121.223 -0.243 0.000 2.329 235 L HA 0.683 5.023 4.340 0.000 0.000 0.279 235 L C -0.536 176.297 176.870 -0.063 0.000 1.014 235 L CA -0.599 54.187 54.840 -0.091 0.000 0.814 235 L CB 1.701 43.705 42.059 -0.092 0.000 1.257 235 L HN 0.781 nan 8.230 nan 0.000 0.424 236 A N 2.419 125.303 122.820 0.107 0.000 2.375 236 A HA 0.822 5.142 4.320 0.000 0.000 0.295 236 A C -0.323 177.351 177.584 0.149 0.000 1.066 236 A CA -0.518 51.664 52.037 0.241 0.000 0.722 236 A CB 1.251 20.435 19.000 0.307 0.000 1.206 236 A HN 0.803 nan 8.150 nan 0.000 0.435 237 A N 2.023 124.926 122.820 0.138 0.000 2.515 237 A HA 0.451 4.771 4.320 0.000 0.000 0.263 237 A C 0.595 178.230 177.584 0.084 0.000 1.096 237 A CA 0.298 52.391 52.037 0.093 0.000 0.769 237 A CB -0.331 18.717 19.000 0.081 0.000 1.040 237 A HN 2.080 nan 8.150 nan 0.000 0.505 238 V N 5.776 125.734 119.914 0.073 0.000 2.599 238 V HA 0.170 4.290 4.120 0.000 0.000 0.300 238 V C -1.047 175.075 176.094 0.046 0.000 1.034 238 V CA -0.854 61.483 62.300 0.061 0.000 1.115 238 V CB 0.555 32.411 31.823 0.056 0.000 0.934 238 V HN 0.917 nan 8.190 nan 0.000 0.485 239 P HA 0.181 nan 4.420 nan 0.000 0.203 239 P C 0.742 178.056 177.300 0.023 0.000 1.211 239 P CA 0.786 63.903 63.100 0.029 0.000 0.913 239 P CB -0.575 31.140 31.700 0.025 0.000 0.745 240 G N 1.435 110.246 108.800 0.020 0.000 2.391 240 G HA2 0.143 4.103 3.960 0.000 0.000 0.234 240 G HA3 0.143 4.103 3.960 0.000 0.000 0.234 240 G C -1.673 173.236 174.900 0.014 0.000 1.284 240 G CA -0.500 44.609 45.100 0.015 0.000 0.873 240 G HN 0.264 nan 8.290 nan 0.000 0.549 241 P HA 0.152 nan 4.420 nan 0.000 0.249 241 P C 0.867 178.169 177.300 0.005 0.000 1.593 241 P CA 0.077 63.182 63.100 0.008 0.000 0.896 241 P CB 0.246 31.950 31.700 0.007 0.000 1.581 242 G N 1.574 110.377 108.800 0.005 0.000 2.583 242 G HA2 0.555 4.515 3.960 0.000 0.000 0.280 242 G HA3 0.555 4.515 3.960 0.000 0.000 0.280 242 G C -2.429 172.470 174.900 -0.002 0.000 1.376 242 G CA -1.118 43.983 45.100 0.002 0.000 1.043 242 G HN 0.074 nan 8.290 nan 0.000 0.538 243 P HA 0.438 nan 4.420 nan 0.000 0.284 243 P C -1.065 176.228 177.300 -0.012 0.000 1.258 243 P CA -0.481 62.610 63.100 -0.015 0.000 0.824 243 P CB 1.907 33.597 31.700 -0.016 0.000 1.038 244 V N 1.433 121.329 119.914 -0.030 0.000 2.448 244 V HA 0.258 4.378 4.120 0.000 0.000 0.295 244 V C -0.009 176.066 176.094 -0.031 0.000 1.025 244 V CA -0.764 61.526 62.300 -0.016 0.000 0.859 244 V CB 1.164 32.979 31.823 -0.013 0.000 0.988 244 V HN 0.497 nan 8.190 nan 0.000 0.431 245 E N 7.970 128.177 120.200 0.013 0.000 2.366 245 E HA 0.224 4.574 4.350 0.000 0.000 0.266 245 E C -2.262 174.369 176.600 0.052 0.000 1.015 245 E CA -1.297 55.114 56.400 0.018 0.000 0.906 245 E CB 1.066 30.784 29.700 0.030 0.000 0.979 245 E HN 0.644 nan 8.360 nan 0.000 0.443 246 P HA 0.007 nan 4.420 nan 0.000 0.269 246 P C -0.425 176.992 177.300 0.194 0.000 1.209 246 P CA -0.031 63.129 63.100 0.100 0.000 0.776 246 P CB 0.724 32.428 31.700 0.007 0.000 0.876 247 V N 4.411 124.528 119.914 0.337 0.000 2.547 247 V HA 0.343 4.463 4.120 0.000 0.000 0.299 247 V C 0.746 176.850 176.094 0.017 0.000 1.040 247 V CA -0.617 61.723 62.300 0.066 0.000 0.913 247 V CB 1.368 33.115 31.823 -0.127 0.000 0.992 247 V HN 0.456 nan 8.190 nan 0.000 0.449 248 R N 3.889 124.382 120.500 -0.010 0.000 2.229 248 R HA 0.658 4.998 4.340 0.000 0.000 0.332 248 R C -1.123 175.154 176.300 -0.040 0.000 0.989 248 R CA -0.065 56.025 56.100 -0.016 0.000 0.842 248 R CB 0.791 31.092 30.300 0.002 0.000 1.119 248 R HN 0.603 nan 8.270 nan 0.000 0.456 249 L N 2.465 123.649 121.223 -0.066 0.000 2.365 249 L HA 0.448 4.788 4.340 0.000 0.000 0.273 249 L C -0.675 176.177 176.870 -0.029 0.000 1.000 249 L CA -0.971 53.827 54.840 -0.070 0.000 0.819 249 L CB 2.023 43.978 42.059 -0.175 0.000 1.284 249 L HN 0.641 nan 8.230 nan 0.000 0.418 250 H N 3.572 122.595 119.070 -0.078 0.000 2.539 250 H HA 0.533 5.089 4.556 0.000 0.000 0.332 250 H C -1.231 174.063 175.328 -0.057 0.000 1.031 250 H CA -0.507 55.500 56.048 -0.068 0.000 1.206 250 H CB 1.134 30.860 29.762 -0.061 0.000 1.446 250 H HN 0.365 nan 8.280 nan 0.000 0.496 251 L N 4.974 126.093 121.223 -0.173 0.000 2.294 251 L HA 0.275 4.615 4.340 0.000 0.000 0.283 251 L C -0.521 176.326 176.870 -0.039 0.000 1.015 251 L CA -0.872 53.934 54.840 -0.055 0.000 0.831 251 L CB 1.411 43.424 42.059 -0.077 0.000 1.217 251 L HN 0.662 nan 8.230 nan 0.000 0.420 252 D N 3.580 124.025 120.400 0.075 0.000 2.352 252 D HA 0.384 5.024 4.640 0.000 0.000 0.245 252 D C 0.187 176.500 176.300 0.021 0.000 1.224 252 D CA 0.237 54.279 54.000 0.069 0.000 0.879 252 D CB 1.841 42.684 40.800 0.073 0.000 1.057 252 D HN 0.571 nan 8.370 nan 0.000 0.491 253 A N 1.806 124.627 122.820 0.003 0.000 2.269 253 A HA 0.779 5.099 4.320 0.000 0.000 0.319 253 A C -0.319 177.270 177.584 0.008 0.000 1.110 253 A CA -0.634 51.407 52.037 0.006 0.000 0.847 253 A CB 1.186 20.188 19.000 0.003 0.000 1.161 253 A HN 0.506 nan 8.150 nan 0.000 0.497 254 A N -0.074 122.754 122.820 0.014 0.000 2.331 254 A HA 0.851 5.171 4.320 0.000 0.000 0.320 254 A C 0.438 178.032 177.584 0.016 0.000 1.138 254 A CA 0.266 52.306 52.037 0.005 0.000 0.790 254 A CB 0.478 19.485 19.000 0.010 0.000 1.206 254 A HN 2.807 nan 8.150 nan 0.000 0.470 255 G N 0.200 109.004 108.800 0.006 0.000 2.362 255 G HA2 0.416 4.376 3.960 0.000 0.000 0.517 255 G HA3 0.416 4.376 3.960 0.000 0.000 0.517 255 G C -0.018 174.886 174.900 0.006 0.000 1.256 255 G CA 0.046 45.153 45.100 0.013 0.000 1.027 255 G HN 2.113 nan 8.290 nan 0.000 0.491 256 T N -1.315 113.244 114.554 0.008 0.000 2.889 256 T HA 0.698 5.048 4.350 0.000 0.000 0.291 256 T C 1.711 176.437 174.700 0.044 0.000 0.995 256 T CA 0.740 62.837 62.100 -0.005 0.000 1.092 256 T CB 1.496 70.351 68.868 -0.022 0.000 0.954 256 T HN 2.206 nan 8.240 nan 0.000 0.506 257 A N 2.721 125.571 122.820 0.050 0.000 1.972 257 A HA -0.031 4.289 4.320 0.000 0.000 0.219 257 A C 2.004 179.651 177.584 0.106 0.000 1.169 257 A CA 1.669 53.794 52.037 0.146 0.000 0.635 257 A CB -0.959 18.116 19.000 0.126 0.000 0.810 257 A HN 0.918 nan 8.150 nan 0.000 0.446 258 D N -0.306 120.101 120.400 0.013 0.000 2.084 258 D HA -0.085 4.555 4.640 0.000 0.000 0.194 258 D C 2.365 178.676 176.300 0.019 0.000 0.990 258 D CA 1.643 55.628 54.000 -0.025 0.000 0.826 258 D CB -0.250 40.526 40.800 -0.041 0.000 0.971 258 D HN 0.347 nan 8.370 nan 0.000 0.453 259 S N -0.126 115.590 115.700 0.028 0.000 2.353 259 S HA -0.128 4.342 4.470 0.000 0.000 0.222 259 S C 2.181 176.814 174.600 0.054 0.000 1.035 259 S CA 0.723 58.943 58.200 0.032 0.000 1.025 259 S CB -0.368 62.849 63.200 0.030 0.000 0.902 259 S HN 0.240 nan 8.310 nan 0.000 0.440 260 L N 0.749 122.041 121.223 0.114 0.000 2.079 260 L HA -0.193 4.147 4.340 0.000 0.000 0.210 260 L C 2.604 179.566 176.870 0.153 0.000 1.081 260 L CA 1.646 56.606 54.840 0.200 0.000 0.752 260 L CB -0.771 41.493 42.059 0.342 0.000 0.896 260 L HN 0.481 nan 8.230 nan 0.000 0.433 261 H N 0.917 119.867 119.070 -0.200 0.000 2.299 261 H HA -0.116 4.440 4.556 0.000 0.000 0.302 261 H C 2.475 177.605 175.328 -0.329 0.000 1.078 261 H CA 1.724 57.344 56.048 -0.713 0.000 1.323 261 H CB 0.141 29.422 29.762 -0.802 0.000 1.381 261 H HN 0.200 nan 8.280 nan 0.000 0.498 262 R N 0.189 120.644 120.500 -0.075 0.000 2.113 262 R HA -0.196 4.144 4.340 0.000 0.000 0.244 262 R C 2.773 179.006 176.300 -0.112 0.000 1.142 262 R CA 1.983 58.039 56.100 -0.074 0.000 0.953 262 R CB -0.324 29.971 30.300 -0.010 0.000 0.860 262 R HN 0.338 nan 8.270 nan 0.000 0.438 263 R N 0.553 121.014 120.500 -0.065 0.000 2.091 263 R HA -0.150 4.190 4.340 0.000 0.000 0.238 263 R C 2.155 178.420 176.300 -0.058 0.000 1.136 263 R CA 1.684 57.760 56.100 -0.040 0.000 0.959 263 R CB -0.292 30.011 30.300 0.004 0.000 0.856 263 R HN 0.251 nan 8.270 nan 0.000 0.437 264 A N 0.446 123.217 122.820 -0.081 0.000 1.858 264 A HA -0.106 4.214 4.320 0.000 0.000 0.216 264 A C 2.324 179.825 177.584 -0.138 0.000 1.190 264 A CA 1.725 53.721 52.037 -0.068 0.000 0.617 264 A CB -0.778 18.215 19.000 -0.011 0.000 0.827 264 A HN 0.226 nan 8.150 nan 0.000 0.443 265 V N 0.837 120.585 119.914 -0.278 0.000 2.287 265 V HA -0.279 3.841 4.120 0.000 0.000 0.248 265 V C 2.099 178.115 176.094 -0.129 0.000 1.053 265 V CA 2.465 64.619 62.300 -0.242 0.000 1.027 265 V CB -0.966 30.654 31.823 -0.338 0.000 0.646 265 V HN 0.509 nan 8.190 nan 0.000 0.447 266 D N 0.292 120.626 120.400 -0.109 0.000 2.263 266 D HA -0.051 4.589 4.640 0.000 0.000 0.208 266 D C 1.842 178.113 176.300 -0.049 0.000 0.971 266 D CA 1.304 55.264 54.000 -0.065 0.000 0.867 266 D CB -0.219 40.550 40.800 -0.052 0.000 0.929 266 D HN 0.486 nan 8.370 nan 0.000 0.492 267 A N -0.405 122.386 122.820 -0.049 0.000 2.278 267 A HA 0.441 4.761 4.320 0.000 0.000 0.212 267 A C 1.747 179.314 177.584 -0.029 0.000 1.213 267 A CA 0.748 52.766 52.037 -0.031 0.000 0.840 267 A CB -0.366 18.622 19.000 -0.019 0.000 0.866 267 A HN 0.197 nan 8.150 nan 0.000 0.489 268 G N -1.507 107.269 108.800 -0.040 0.000 2.153 268 G HA2 0.030 3.990 3.960 0.000 0.000 0.252 268 G HA3 0.030 3.990 3.960 0.000 0.000 0.252 268 G C 0.449 175.333 174.900 -0.028 0.000 0.994 268 G CA 0.503 45.582 45.100 -0.034 0.000 0.698 268 G HN 1.575 nan 8.290 nan 0.000 0.521 269 A N -0.624 122.178 122.820 -0.031 0.000 2.351 269 A HA 0.766 5.086 4.320 0.000 0.000 0.257 269 A C 0.740 178.315 177.584 -0.015 0.000 1.087 269 A CA -0.186 51.844 52.037 -0.012 0.000 0.798 269 A CB 0.377 19.382 19.000 0.009 0.000 1.033 269 A HN 0.442 nan 8.150 nan 0.000 0.488 270 R N 0.766 121.268 120.500 0.004 0.000 2.309 270 R HA 0.381 4.721 4.340 0.000 0.000 0.331 270 R C -0.892 175.428 176.300 0.033 0.000 1.116 270 R CA 0.248 56.353 56.100 0.009 0.000 0.970 270 R CB 0.011 30.317 30.300 0.009 0.000 1.024 270 R HN 0.425 nan 8.270 nan 0.000 0.472 271 V N 3.683 123.612 119.914 0.024 0.000 2.427 271 V HA 0.072 4.192 4.120 0.000 0.000 0.286 271 V C 0.975 177.123 176.094 0.090 0.000 1.034 271 V CA -0.627 61.719 62.300 0.078 0.000 0.893 271 V CB 1.743 33.554 31.823 -0.021 0.000 0.982 271 V HN 0.789 nan 8.190 nan 0.000 0.452 272 D N 2.542 123.019 120.400 0.128 0.000 2.392 272 D HA 0.152 4.792 4.640 0.000 0.000 0.228 272 D C 0.608 176.968 176.300 0.100 0.000 1.003 272 D CA 1.215 55.274 54.000 0.099 0.000 0.917 272 D CB 0.501 41.359 40.800 0.097 0.000 0.890 272 D HN 0.950 nan 8.370 nan 0.000 0.532 273 G N -0.508 108.373 108.800 0.135 0.000 2.339 273 G HA2 0.100 4.060 3.960 0.000 0.000 0.381 273 G HA3 0.100 4.060 3.960 0.000 0.000 0.381 273 G C -3.040 171.939 174.900 0.131 0.000 1.400 273 G CA -0.916 44.254 45.100 0.116 0.000 1.002 273 G HN -0.023 nan 8.290 nan 0.000 0.633 274 P HA 0.217 nan 4.420 nan 0.000 0.271 274 P C -2.401 174.760 177.300 -0.232 0.000 1.228 274 P CA -0.416 62.408 63.100 -0.461 0.000 0.797 274 P CB -0.139 31.343 31.700 -0.364 0.000 0.914 275 P HA 0.041 nan 4.420 nan 0.000 0.271 275 P C -0.742 176.546 177.300 -0.020 0.000 1.233 275 P CA 0.131 63.232 63.100 0.001 0.000 0.764 275 P CB 0.115 31.831 31.700 0.026 0.000 0.825 276 V N 4.034 123.959 119.914 0.019 0.000 2.394 276 V HA 0.447 4.567 4.120 0.000 0.000 0.282 276 V C 0.257 176.315 176.094 -0.059 0.000 1.031 276 V CA -0.961 61.324 62.300 -0.025 0.000 0.881 276 V CB 0.850 32.663 31.823 -0.016 0.000 0.982 276 V HN 0.391 nan 8.190 nan 0.000 0.451 277 R N 5.360 125.809 120.500 -0.086 0.000 2.404 277 R HA 0.355 4.695 4.340 0.000 0.000 0.315 277 R C -0.404 175.755 176.300 -0.236 0.000 1.032 277 R CA -0.247 55.775 56.100 -0.129 0.000 0.992 277 R CB -0.184 30.057 30.300 -0.097 0.000 0.959 277 R HN 0.666 nan 8.270 nan 0.000 0.428 278 R N 4.036 124.299 120.500 -0.395 0.000 2.404 278 R HA 0.202 4.542 4.340 0.000 0.000 0.291 278 R C -1.353 174.454 176.300 -0.821 0.000 1.025 278 R CA -2.385 53.221 56.100 -0.823 0.000 0.991 278 R CB 0.608 30.053 30.300 -1.425 0.000 1.053 278 R HN 0.346 nan 8.270 nan 0.000 0.479 279 P HA -0.173 nan 4.420 nan 0.000 0.216 279 P C 0.607 177.811 177.300 -0.159 0.000 1.154 279 P CA 1.531 64.441 63.100 -0.316 0.000 0.865 279 P CB -0.190 31.429 31.700 -0.135 0.000 0.789 280 W N -0.373 120.954 121.300 0.045 0.000 3.435 280 W HA 0.492 5.152 4.660 0.000 0.000 0.303 280 W C 0.716 177.273 176.519 0.063 0.000 1.297 280 W CA -0.182 57.193 57.345 0.050 0.000 1.638 280 W CB -1.584 27.902 29.460 0.043 0.000 1.015 280 W HN 0.110 nan 8.180 nan 0.000 0.760 281 G N 1.793 110.588 108.800 -0.009 0.000 2.333 281 G HA2 -0.292 3.669 3.960 0.000 0.000 0.296 281 G HA3 -0.292 3.669 3.960 0.000 0.000 0.296 281 G C 0.044 174.986 174.900 0.070 0.000 1.059 281 G CA -0.360 44.764 45.100 0.040 0.000 1.050 281 G HN 0.478 nan 8.290 nan 0.000 0.508 282 R N -0.481 119.993 120.500 -0.043 0.000 2.548 282 R HA 0.454 4.794 4.340 0.000 0.000 0.280 282 R C -0.778 175.507 176.300 -0.025 0.000 1.061 282 R CA -0.763 55.374 56.100 0.062 0.000 0.915 282 R CB 1.830 32.316 30.300 0.309 0.000 1.210 282 R HN 0.163 nan 8.270 nan 0.000 0.442 283 S N 2.240 117.949 115.700 0.014 0.000 2.489 283 S HA 0.285 4.755 4.470 0.000 0.000 0.277 283 S C -0.402 174.234 174.600 0.060 0.000 1.230 283 S CA -0.417 57.790 58.200 0.011 0.000 1.053 283 S CB 0.949 64.157 63.200 0.014 0.000 0.955 283 S HN 0.386 nan 8.310 nan 0.000 0.488 284 E N 1.674 121.915 120.200 0.068 0.000 2.367 284 E HA 0.649 5.000 4.350 0.000 0.000 0.273 284 E C -1.259 175.445 176.600 0.172 0.000 0.903 284 E CA -0.826 55.612 56.400 0.063 0.000 0.764 284 E CB 2.053 31.789 29.700 0.060 0.000 1.252 284 E HN 0.552 nan 8.360 nan 0.000 0.446 285 F N -1.765 118.200 119.950 0.025 0.000 2.668 285 F HA 0.711 5.238 4.527 0.000 0.000 0.309 285 F C -1.711 174.107 175.800 0.030 0.000 1.117 285 F CA -1.095 56.934 58.000 0.049 0.000 0.951 285 F CB 0.847 39.920 39.000 0.123 0.000 1.323 285 F HN 0.165 nan 8.300 nan 0.000 0.451 286 V N 3.124 123.158 119.914 0.200 0.000 2.495 286 V HA 0.484 4.604 4.120 0.000 0.000 0.298 286 V C -0.228 175.950 176.094 0.140 0.000 1.031 286 V CA -0.731 61.603 62.300 0.056 0.000 0.871 286 V CB 1.756 33.603 31.823 0.040 0.000 0.988 286 V HN 0.732 nan 8.190 nan 0.000 0.432 287 I N 3.512 124.116 120.570 0.056 0.000 2.336 287 I HA 0.420 4.590 4.170 0.000 0.000 0.292 287 I C -0.024 176.110 176.117 0.028 0.000 0.991 287 I CA -0.028 61.318 61.300 0.076 0.000 1.227 287 I CB 1.902 39.944 38.000 0.069 0.000 1.366 287 I HN 0.593 nan 8.210 nan 0.000 0.466 288 T N 6.992 121.564 114.554 0.031 0.000 2.770 288 T HA 0.489 4.840 4.350 0.000 0.000 0.283 288 T C -0.024 174.681 174.700 0.007 0.000 0.988 288 T CA -0.578 61.530 62.100 0.014 0.000 0.957 288 T CB 1.026 69.899 68.868 0.009 0.000 0.930 288 T HN 0.271 nan 8.240 nan 0.000 0.443 289 L N 5.008 126.236 121.223 0.008 0.000 2.371 289 L HA 0.244 4.584 4.340 0.000 0.000 0.272 289 L C -1.052 175.796 176.870 -0.037 0.000 1.124 289 L CA -2.237 52.608 54.840 0.008 0.000 0.816 289 L CB 0.952 43.048 42.059 0.062 0.000 1.129 289 L HN 0.360 nan 8.230 nan 0.000 0.448 290 P HA -0.231 nan 4.420 nan 0.000 0.218 290 P C 0.716 177.962 177.300 -0.089 0.000 1.150 290 P CA 1.349 64.422 63.100 -0.044 0.000 0.841 290 P CB 0.033 31.719 31.700 -0.024 0.000 0.784 291 E N -1.507 118.604 120.200 -0.148 0.000 2.494 291 E HA 0.132 4.482 4.350 0.000 0.000 0.193 291 E C 1.521 177.880 176.600 -0.401 0.000 1.074 291 E CA 0.840 57.084 56.400 -0.261 0.000 0.867 291 E CB -0.699 28.823 29.700 -0.298 0.000 0.924 291 E HN 0.325 nan 8.360 nan 0.000 0.502 292 G N 1.477 110.106 108.800 -0.285 0.000 2.397 292 G HA2 -0.243 3.717 3.960 0.000 0.000 0.211 292 G HA3 -0.243 3.717 3.960 0.000 0.000 0.211 292 G C 0.197 175.005 174.900 -0.154 0.000 1.077 292 G CA -0.123 44.849 45.100 -0.214 0.000 0.649 292 G HN 0.419 nan 8.290 nan 0.000 0.511 293 H N 3.145 122.189 119.070 -0.042 0.000 3.209 293 H HA 0.222 4.778 4.556 0.000 0.000 0.297 293 H C 0.510 175.797 175.328 -0.068 0.000 0.936 293 H CA 1.310 57.318 56.048 -0.067 0.000 1.392 293 H CB 0.126 29.829 29.762 -0.099 0.000 1.349 293 H HN 0.697 nan 8.280 nan 0.000 0.568 294 E N 4.262 124.494 120.200 0.053 0.000 2.129 294 E HA 0.338 4.688 4.350 0.000 0.000 0.268 294 E C -0.269 176.304 176.600 -0.045 0.000 0.900 294 E CA -0.634 55.767 56.400 0.002 0.000 0.755 294 E CB 1.579 31.281 29.700 0.004 0.000 1.117 294 E HN 0.392 nan 8.360 nan 0.000 0.410 295 L N 2.988 124.166 121.223 -0.075 0.000 2.272 295 L HA 0.264 4.604 4.340 0.000 0.000 0.284 295 L C 0.518 177.287 176.870 -0.168 0.000 1.045 295 L CA -0.696 54.065 54.840 -0.133 0.000 0.842 295 L CB 0.971 42.941 42.059 -0.150 0.000 1.224 295 L HN 0.484 nan 8.230 nan 0.000 0.430 296 T N 2.272 116.704 114.554 -0.204 0.000 2.780 296 T HA 0.482 4.832 4.350 0.000 0.000 0.294 296 T C -0.231 174.174 174.700 -0.491 0.000 0.949 296 T CA -0.408 61.511 62.100 -0.302 0.000 1.074 296 T CB 1.074 69.817 68.868 -0.207 0.000 0.910 296 T HN 0.213 nan 8.240 nan 0.000 0.501 297 V N 5.754 125.288 119.914 -0.633 0.000 2.398 297 V HA 0.624 4.745 4.120 0.000 0.000 0.286 297 V C 0.243 176.027 176.094 -0.516 0.000 1.026 297 V CA -0.709 61.208 62.300 -0.638 0.000 0.868 297 V CB 1.555 32.865 31.823 -0.855 0.000 0.982 297 V HN 1.134 nan 8.190 nan 0.000 0.443 298 S N 3.719 119.236 115.700 -0.306 0.000 2.532 298 S HA 0.943 5.413 4.470 0.000 0.000 0.299 298 S C -0.533 174.068 174.600 0.001 0.000 1.105 298 S CA -0.469 57.681 58.200 -0.084 0.000 1.018 298 S CB 2.100 65.350 63.200 0.084 0.000 1.021 298 S HN 1.207 nan 8.310 nan 0.000 0.483 299 A N 3.037 125.879 122.820 0.036 0.000 2.469 299 A HA 0.925 5.245 4.320 0.000 0.000 0.299 299 A C -2.147 175.461 177.584 0.039 0.000 1.098 299 A CA -2.222 49.836 52.037 0.035 0.000 0.737 299 A CB 0.798 19.819 19.000 0.035 0.000 1.312 299 A HN 0.574 nan 8.150 nan 0.000 0.414 300 P HA -0.099 nan 4.420 nan 0.000 0.215 300 P C 0.599 177.900 177.300 0.003 0.000 1.157 300 P CA 2.172 65.290 63.100 0.030 0.000 0.874 300 P CB -0.333 31.367 31.700 0.000 0.000 0.790 301 V N 0.000 119.865 119.914 -0.081 0.000 2.409 301 V HA 0.000 4.120 4.120 0.000 0.000 0.244 301 V CA 0.000 62.195 62.300 -0.175 0.000 1.235 301 V CB 0.000 31.524 31.823 -0.499 0.000 1.184 301 V HN 0.000 nan 8.190 nan 0.000 0.556