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 1yyf_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSEMTPREIV SELDKHIIGQ DNAKRSVAIA LRNRWRRMQL NEELRHEVTP DATA SEQUENCE KNILMIGPTG VGKTEIARRL AKLANAPFIK VEATKFTEVG YVGKEVDSII DATA SEQUENCE RDLTDAAVKM VRVQAIEKNR YRAEELAEER ILDVLIPPAK NNWGQTEQQQ DATA SEQUENCE EPSAARQAFR KKLREGQLDD KEIEXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXK QKARKLKIKD AMKLLIEEEA AKLVNPEELK QDAIDAVEQH DATA SEQUENCE GIVFIDEIDK ICKRGESSGP DVSREGVQRD LLPLVEGCTV STKHGMVKTD DATA SEQUENCE HILFIASGAF QIAKPSDLIP ELQGRLPIRV ELQALTTSDF ERILTEPNAS DATA SEQUENCE ITVQYKALMA TEGVNIEFTD SGIKRIAEAA WQVNESTENI GARRLHTVLE DATA SEQUENCE RLMEEISYDA SDLSGQNITI DADYVSKHLD ALVADEDLSR FIL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.290 176.300 -0.016 0.000 1.140 1 M CA 0.000 55.307 55.300 0.011 0.000 0.988 1 M CB 0.000 32.620 32.600 0.034 0.000 1.302 2 S N 1.019 116.709 115.700 -0.017 0.000 2.294 2 S HA 0.163 4.633 4.470 0.000 0.000 0.203 2 S C 0.569 175.102 174.600 -0.111 0.000 1.022 2 S CA 1.628 59.803 58.200 -0.042 0.000 0.955 2 S CB -0.411 62.783 63.200 -0.010 0.000 0.943 2 S HN 0.998 nan 8.310 nan 0.000 0.472 3 E N 0.784 120.903 120.200 -0.136 0.000 3.425 3 E HA -0.380 3.970 4.350 0.000 0.000 0.407 3 E C 0.318 176.802 176.600 -0.193 0.000 1.572 3 E CA 1.546 57.784 56.400 -0.271 0.000 1.556 3 E CB -1.456 27.830 29.700 -0.690 0.000 1.586 3 E HN 0.814 nan 8.360 nan 0.000 0.451 4 M N -0.490 118.967 119.600 -0.238 0.000 4.607 4 M HA -0.117 4.363 4.480 0.000 0.000 0.130 4 M C -0.353 175.850 176.300 -0.162 0.000 1.088 4 M CA 1.005 56.211 55.300 -0.157 0.000 1.161 4 M CB -0.364 32.179 32.600 -0.094 0.000 1.006 4 M HN 1.058 nan 8.290 nan 0.000 0.418 5 T N 2.659 117.140 114.554 -0.121 0.000 2.909 5 T HA 0.670 5.020 4.350 0.000 0.000 0.289 5 T C -1.920 172.753 174.700 -0.044 0.000 1.005 5 T CA -1.037 61.010 62.100 -0.087 0.000 1.084 5 T CB 1.417 70.244 68.868 -0.069 0.000 0.975 5 T HN 0.486 nan 8.240 nan 0.000 0.509 6 P HA -0.301 nan 4.420 nan 0.000 0.225 6 P C 1.586 178.878 177.300 -0.014 0.000 0.810 6 P CA 1.837 64.937 63.100 -0.000 0.000 1.060 6 P CB -0.051 31.656 31.700 0.012 0.000 0.728 7 R N -0.587 119.903 120.500 -0.017 0.000 2.096 7 R HA -0.193 4.147 4.340 0.000 0.000 0.240 7 R C 2.410 178.690 176.300 -0.033 0.000 1.139 7 R CA 1.887 57.973 56.100 -0.023 0.000 0.952 7 R CB -0.598 29.689 30.300 -0.021 0.000 0.854 7 R HN 0.389 nan 8.270 nan 0.000 0.436 8 E N 0.334 120.510 120.200 -0.040 0.000 2.086 8 E HA -0.279 4.071 4.350 0.000 0.000 0.205 8 E C 2.084 178.656 176.600 -0.048 0.000 1.027 8 E CA 1.762 58.133 56.400 -0.047 0.000 0.830 8 E CB -0.394 29.271 29.700 -0.058 0.000 0.751 8 E HN 0.435 nan 8.360 nan 0.000 0.456 9 I N 0.957 121.502 120.570 -0.043 0.000 2.127 9 I HA -0.292 3.878 4.170 0.000 0.000 0.241 9 I C 2.628 178.717 176.117 -0.046 0.000 1.075 9 I CA 0.948 62.224 61.300 -0.039 0.000 1.334 9 I CB -0.586 37.401 38.000 -0.023 0.000 1.040 9 I HN -0.045 nan 8.210 nan 0.000 0.405 10 V N 0.260 120.150 119.914 -0.040 0.000 2.215 10 V HA -0.397 3.724 4.120 0.000 0.000 0.249 10 V C 2.585 178.639 176.094 -0.067 0.000 1.054 10 V CA 2.556 64.828 62.300 -0.046 0.000 1.012 10 V CB -0.703 31.099 31.823 -0.035 0.000 0.639 10 V HN 0.400 nan 8.190 nan 0.000 0.448 11 S N -1.450 114.214 115.700 -0.061 0.000 2.402 11 S HA -0.222 4.248 4.470 0.000 0.000 0.233 11 S C 1.966 176.506 174.600 -0.100 0.000 1.030 11 S CA 1.317 59.475 58.200 -0.070 0.000 1.003 11 S CB -0.348 62.820 63.200 -0.053 0.000 0.813 11 S HN 0.562 nan 8.310 nan 0.000 0.477 12 E N 0.567 120.704 120.200 -0.105 0.000 2.274 12 E HA -0.030 4.320 4.350 0.000 0.000 0.194 12 E C 1.873 178.304 176.600 -0.282 0.000 0.996 12 E CA 0.365 56.676 56.400 -0.148 0.000 0.840 12 E CB -0.064 29.587 29.700 -0.082 0.000 0.772 12 E HN 0.487 nan 8.360 nan 0.000 0.491 13 L N 0.986 122.086 121.223 -0.205 0.000 1.961 13 L HA -0.207 4.133 4.340 0.000 0.000 0.209 13 L C 1.741 178.461 176.870 -0.249 0.000 1.075 13 L CA 1.335 56.045 54.840 -0.218 0.000 0.749 13 L CB -0.677 41.315 42.059 -0.112 0.000 0.890 13 L HN -0.015 nan 8.230 nan 0.000 0.433 14 D N 0.230 120.536 120.400 -0.156 0.000 2.424 14 D HA -0.199 4.441 4.640 0.000 0.000 0.221 14 D C 1.795 177.996 176.300 -0.164 0.000 0.978 14 D CA 0.988 54.915 54.000 -0.121 0.000 0.971 14 D CB -0.294 40.458 40.800 -0.080 0.000 0.869 14 D HN 0.357 nan 8.370 nan 0.000 0.506 15 K N -0.386 119.825 120.400 -0.315 0.000 2.186 15 K HA -0.023 4.297 4.320 0.000 0.000 0.202 15 K C 0.700 177.127 176.600 -0.289 0.000 1.052 15 K CA 0.796 56.878 56.287 -0.341 0.000 0.965 15 K CB 0.202 32.493 32.500 -0.349 0.000 0.746 15 K HN 0.462 nan 8.250 nan 0.000 0.457 16 H N -1.075 117.985 119.070 -0.017 0.000 2.637 16 H HA 0.331 4.887 4.556 0.000 0.000 0.245 16 H C -0.379 174.943 175.328 -0.011 0.000 1.190 16 H CA -0.199 55.841 56.048 -0.013 0.000 0.934 16 H CB 0.053 29.805 29.762 -0.015 0.000 1.950 16 H HN -0.018 nan 8.280 nan 0.000 0.614 17 I N 2.221 122.796 120.570 0.008 0.000 2.769 17 I HA 0.161 4.331 4.170 0.000 0.000 0.272 17 I C -0.204 175.915 176.117 0.003 0.000 1.408 17 I CA -0.400 60.911 61.300 0.018 0.000 0.925 17 I CB 1.263 39.264 38.000 0.002 0.000 1.407 17 I HN 0.040 nan 8.210 nan 0.000 0.550 18 I N 4.321 124.901 120.570 0.017 0.000 2.775 18 I HA 0.171 4.341 4.170 0.000 0.000 0.290 18 I C 1.515 177.635 176.117 0.005 0.000 1.203 18 I CA 1.060 62.364 61.300 0.007 0.000 1.433 18 I CB 0.010 38.022 38.000 0.019 0.000 1.354 18 I HN 0.762 nan 8.210 nan 0.000 0.579 19 G N 4.813 113.608 108.800 -0.008 0.000 2.641 19 G HA2 -0.291 3.669 3.960 0.000 0.000 0.254 19 G HA3 -0.291 3.669 3.960 0.000 0.000 0.254 19 G C 0.042 174.939 174.900 -0.005 0.000 1.315 19 G CA -0.088 45.007 45.100 -0.009 0.000 0.907 19 G HN 0.759 nan 8.290 nan 0.000 0.572 20 Q N -0.938 118.860 119.800 -0.003 0.000 2.502 20 Q HA -0.202 4.139 4.340 0.000 0.000 0.273 20 Q C 1.185 177.183 176.000 -0.003 0.000 1.127 20 Q CA 1.640 57.444 55.803 0.002 0.000 0.952 20 Q CB -1.596 27.149 28.738 0.011 0.000 1.333 20 Q HN 1.008 nan 8.270 nan 0.000 0.494 21 D N 0.866 121.261 120.400 -0.009 0.000 2.126 21 D HA -0.220 4.420 4.640 0.000 0.000 0.190 21 D C 1.195 177.492 176.300 -0.006 0.000 1.001 21 D CA 1.792 55.785 54.000 -0.012 0.000 0.841 21 D CB 0.074 40.865 40.800 -0.014 0.000 0.949 21 D HN 0.441 nan 8.370 nan 0.000 0.446 22 N N 0.895 119.593 118.700 -0.004 0.000 2.096 22 N HA -0.221 4.519 4.740 0.000 0.000 0.195 22 N C 1.881 177.394 175.510 0.005 0.000 1.017 22 N CA 1.543 54.593 53.050 0.000 0.000 0.870 22 N CB -0.457 38.030 38.487 -0.000 0.000 1.024 22 N HN 0.352 nan 8.380 nan 0.000 0.434 23 A N 2.579 125.403 122.820 0.007 0.000 1.827 23 A HA -0.231 4.089 4.320 0.000 0.000 0.215 23 A C 2.009 179.600 177.584 0.012 0.000 1.212 23 A CA 1.973 54.019 52.037 0.015 0.000 0.624 23 A CB -0.721 18.288 19.000 0.016 0.000 0.853 23 A HN 0.327 nan 8.150 nan 0.000 0.450 24 K N -0.714 119.686 120.400 0.001 0.000 2.007 24 K HA -0.350 3.970 4.320 0.000 0.000 0.231 24 K C 2.072 178.673 176.600 0.001 0.000 1.044 24 K CA 1.975 58.258 56.287 -0.008 0.000 0.996 24 K CB -0.701 31.787 32.500 -0.020 0.000 0.738 24 K HN 0.435 nan 8.250 nan 0.000 0.447 25 R N 0.814 121.315 120.500 0.000 0.000 2.271 25 R HA -0.266 4.075 4.340 0.000 0.000 0.235 25 R C 2.702 179.012 176.300 0.017 0.000 1.112 25 R CA 2.684 58.787 56.100 0.006 0.000 0.886 25 R CB -0.704 29.599 30.300 0.005 0.000 0.934 25 R HN 0.369 nan 8.270 nan 0.000 0.420 26 S N -0.072 115.641 115.700 0.022 0.000 2.492 26 S HA -0.262 4.208 4.470 0.000 0.000 0.234 26 S C 1.987 176.612 174.600 0.043 0.000 1.050 26 S CA 1.760 59.980 58.200 0.033 0.000 1.203 26 S CB -1.166 62.055 63.200 0.035 0.000 1.161 26 S HN 0.505 nan 8.310 nan 0.000 0.417 27 V N 2.434 122.377 119.914 0.048 0.000 2.332 27 V HA -0.398 3.722 4.120 0.000 0.000 0.261 27 V C 2.080 178.204 176.094 0.049 0.000 1.116 27 V CA 2.767 65.099 62.300 0.052 0.000 1.110 27 V CB -1.495 30.348 31.823 0.033 0.000 0.782 27 V HN 0.592 nan 8.190 nan 0.000 0.458 28 A N 0.087 122.927 122.820 0.033 0.000 1.897 28 A HA 0.045 4.365 4.320 0.000 0.000 0.215 28 A C 2.143 179.757 177.584 0.050 0.000 1.181 28 A CA 1.751 53.807 52.037 0.032 0.000 0.620 28 A CB -0.685 18.323 19.000 0.013 0.000 0.821 28 A HN 0.737 nan 8.150 nan 0.000 0.443 29 I N -0.068 120.531 120.570 0.047 0.000 2.761 29 I HA -0.287 3.883 4.170 0.000 0.000 0.266 29 I C 2.471 178.630 176.117 0.070 0.000 1.239 29 I CA 0.830 62.163 61.300 0.055 0.000 1.451 29 I CB -0.160 37.867 38.000 0.046 0.000 1.096 29 I HN 0.391 nan 8.210 nan 0.000 0.465 30 A N 0.015 122.881 122.820 0.078 0.000 2.014 30 A HA 0.049 4.369 4.320 0.000 0.000 0.210 30 A C 1.992 179.640 177.584 0.107 0.000 1.188 30 A CA 0.346 52.438 52.037 0.093 0.000 0.731 30 A CB -0.175 18.889 19.000 0.107 0.000 0.858 30 A HN 0.319 nan 8.150 nan 0.000 0.464 31 L N -0.824 120.467 121.223 0.112 0.000 2.509 31 L HA 0.302 4.642 4.340 0.000 0.000 0.222 31 L C 1.937 178.893 176.870 0.144 0.000 1.123 31 L CA 1.259 56.183 54.840 0.139 0.000 0.856 31 L CB -0.495 41.630 42.059 0.110 0.000 0.985 31 L HN 0.420 nan 8.230 nan 0.000 0.456 32 R N -1.282 119.301 120.500 0.139 0.000 2.123 32 R HA 0.030 4.370 4.340 0.000 0.000 0.209 32 R C 1.936 178.355 176.300 0.197 0.000 1.078 32 R CA 0.754 56.983 56.100 0.215 0.000 1.028 32 R CB -0.031 30.385 30.300 0.194 0.000 0.939 32 R HN 0.229 nan 8.270 nan 0.000 0.463 33 N N 0.643 119.413 118.700 0.117 0.000 2.192 33 N HA -0.222 4.518 4.740 0.000 0.000 0.188 33 N C 1.507 177.038 175.510 0.034 0.000 1.013 33 N CA 1.323 54.413 53.050 0.066 0.000 0.863 33 N CB -0.048 38.472 38.487 0.056 0.000 0.990 33 N HN 0.074 nan 8.380 nan 0.000 0.430 34 R N 0.161 120.687 120.500 0.043 0.000 2.235 34 R HA -0.238 4.102 4.340 0.000 0.000 0.222 34 R C 1.844 178.161 176.300 0.028 0.000 1.095 34 R CA 2.290 58.384 56.100 -0.009 0.000 0.863 34 R CB -1.583 28.708 30.300 -0.016 0.000 0.824 34 R HN 0.454 nan 8.270 nan 0.000 0.432 35 W N 1.733 123.000 121.300 -0.055 0.000 2.289 35 W HA -0.322 4.338 4.660 0.000 0.000 0.331 35 W C 2.058 178.546 176.519 -0.052 0.000 1.283 35 W CA 2.811 60.128 57.345 -0.048 0.000 1.252 35 W CB -0.657 28.792 29.460 -0.018 0.000 1.153 35 W HN 0.217 nan 8.180 nan 0.000 0.467 36 R N -0.128 120.201 120.500 -0.285 0.000 2.179 36 R HA -0.335 4.005 4.340 0.000 0.000 0.238 36 R C 2.278 178.237 176.300 -0.569 0.000 1.119 36 R CA 2.321 58.005 56.100 -0.694 0.000 0.915 36 R CB -1.375 28.761 30.300 -0.274 0.000 0.870 36 R HN 0.297 nan 8.270 nan 0.000 0.432 37 R N 0.031 120.349 120.500 -0.303 0.000 2.344 37 R HA -0.352 3.988 4.340 0.000 0.000 0.210 37 R C 2.318 178.439 176.300 -0.298 0.000 1.089 37 R CA 2.899 58.855 56.100 -0.241 0.000 0.748 37 R CB -0.574 29.596 30.300 -0.217 0.000 0.934 37 R HN 0.170 nan 8.270 nan 0.000 0.364 38 M N 0.486 119.901 119.600 -0.308 0.000 2.190 38 M HA -0.277 4.203 4.480 0.000 0.000 0.252 38 M C 1.373 177.528 176.300 -0.241 0.000 1.076 38 M CA 1.819 56.975 55.300 -0.241 0.000 1.079 38 M CB -0.293 32.205 32.600 -0.170 0.000 1.303 38 M HN 0.272 nan 8.290 nan 0.000 0.412 39 Q N 0.525 120.099 119.800 -0.376 0.000 2.216 39 Q HA -0.020 4.320 4.340 0.000 0.000 0.175 39 Q C 0.401 176.260 176.000 -0.235 0.000 0.816 39 Q CA 0.320 55.931 55.803 -0.320 0.000 1.016 39 Q CB -0.298 28.110 28.738 -0.550 0.000 1.400 39 Q HN 0.569 nan 8.270 nan 0.000 0.373 40 L N -0.994 120.127 121.223 -0.170 0.000 3.660 40 L HA 0.212 4.552 4.340 0.000 0.000 0.198 40 L C 0.791 177.614 176.870 -0.080 0.000 1.268 40 L CA -0.164 54.602 54.840 -0.123 0.000 1.618 40 L CB 0.138 42.129 42.059 -0.113 0.000 1.863 40 L HN 0.311 nan 8.230 nan 0.000 0.860 41 N N -1.296 117.367 118.700 -0.062 0.000 3.528 41 N HA 0.115 4.855 4.740 0.000 0.000 0.295 41 N C 0.557 176.046 175.510 -0.035 0.000 1.444 41 N CA -0.293 52.732 53.050 -0.042 0.000 0.717 41 N CB 1.116 39.587 38.487 -0.027 0.000 3.262 41 N HN -0.068 nan 8.380 nan 0.000 0.480 42 E N 0.118 120.309 120.200 -0.015 0.000 2.332 42 E HA 0.141 4.491 4.350 0.000 0.000 0.202 42 E C 1.396 178.017 176.600 0.035 0.000 0.877 42 E CA 0.351 56.750 56.400 -0.001 0.000 0.979 42 E CB 0.230 29.929 29.700 -0.001 0.000 0.969 42 E HN 0.610 nan 8.360 nan 0.000 0.495 43 E N 0.546 120.761 120.200 0.026 0.000 2.002 43 E HA -0.195 4.155 4.350 0.000 0.000 0.205 43 E C 1.303 177.936 176.600 0.055 0.000 1.020 43 E CA 1.881 58.304 56.400 0.038 0.000 0.856 43 E CB -0.197 29.513 29.700 0.017 0.000 0.788 43 E HN 0.188 nan 8.360 nan 0.000 0.477 44 L N 0.920 122.160 121.223 0.028 0.000 2.599 44 L HA 0.131 4.471 4.340 0.000 0.000 0.230 44 L C 2.440 179.331 176.870 0.035 0.000 1.141 44 L CA 0.375 55.232 54.840 0.028 0.000 0.877 44 L CB -0.470 41.587 42.059 -0.003 0.000 1.009 44 L HN 0.152 nan 8.230 nan 0.000 0.447 45 R N -0.135 120.383 120.500 0.031 0.000 2.148 45 R HA -0.164 4.176 4.340 0.000 0.000 0.227 45 R C 0.969 177.383 176.300 0.190 0.000 1.103 45 R CA 1.395 57.501 56.100 0.009 0.000 0.983 45 R CB -0.041 30.229 30.300 -0.051 0.000 0.874 45 R HN 0.360 nan 8.270 nan 0.000 0.451 46 H N -0.484 118.647 119.070 0.102 0.000 2.512 46 H HA 0.244 4.800 4.556 0.000 0.000 0.276 46 H C -0.200 175.181 175.328 0.088 0.000 1.126 46 H CA -0.003 56.142 56.048 0.162 0.000 1.060 46 H CB 0.785 30.603 29.762 0.094 0.000 1.646 46 H HN 0.287 nan 8.280 nan 0.000 0.571 47 E N -0.713 119.580 120.200 0.155 0.000 2.702 47 E HA 0.196 4.546 4.350 0.000 0.000 0.225 47 E C -0.662 175.976 176.600 0.065 0.000 0.942 47 E CA 0.166 56.599 56.400 0.056 0.000 1.210 47 E CB 0.798 30.522 29.700 0.040 0.000 1.143 47 E HN 0.020 nan 8.360 nan 0.000 0.544 48 V N 0.935 120.920 119.914 0.119 0.000 2.713 48 V HA 0.628 4.748 4.120 0.000 0.000 0.307 48 V C -0.127 176.088 176.094 0.202 0.000 1.052 48 V CA -0.445 61.921 62.300 0.110 0.000 0.967 48 V CB 1.791 33.651 31.823 0.061 0.000 1.019 48 V HN 0.250 nan 8.190 nan 0.000 0.459 49 T N 1.381 116.019 114.554 0.140 0.000 2.965 49 T HA 0.424 4.774 4.350 0.000 0.000 0.306 49 T C -2.900 171.885 174.700 0.142 0.000 0.991 49 T CA -1.608 60.576 62.100 0.141 0.000 1.001 49 T CB 1.283 70.192 68.868 0.069 0.000 0.984 49 T HN 0.525 nan 8.240 nan 0.000 0.446 50 P HA -0.036 nan 4.420 nan 0.000 0.259 50 P C -0.187 177.194 177.300 0.135 0.000 1.155 50 P CA -0.027 63.163 63.100 0.151 0.000 0.759 50 P CB 0.482 32.288 31.700 0.176 0.000 0.753 51 K N 3.516 123.981 120.400 0.109 0.000 2.278 51 K HA 0.133 4.453 4.320 0.000 0.000 0.237 51 K C 0.414 177.089 176.600 0.124 0.000 1.229 51 K CA -0.223 56.125 56.287 0.102 0.000 1.155 51 K CB -0.639 31.907 32.500 0.077 0.000 1.590 51 K HN 0.395 nan 8.250 nan 0.000 0.290 52 N N 1.849 120.640 118.700 0.153 0.000 2.345 52 N HA -0.015 4.725 4.740 0.000 0.000 0.243 52 N C 0.206 175.801 175.510 0.142 0.000 1.246 52 N CA 0.626 53.787 53.050 0.185 0.000 0.863 52 N CB 0.781 39.400 38.487 0.220 0.000 1.096 52 N HN 0.318 nan 8.380 nan 0.000 0.446 53 I N 1.660 122.329 120.570 0.165 0.000 2.498 53 I HA 0.176 4.346 4.170 0.000 0.000 0.290 53 I C -0.708 175.483 176.117 0.124 0.000 1.032 53 I CA -0.919 60.461 61.300 0.133 0.000 1.073 53 I CB 2.017 40.105 38.000 0.148 0.000 1.251 53 I HN 0.147 nan 8.210 nan 0.000 0.426 54 L N 7.547 128.816 121.223 0.077 0.000 2.280 54 L HA 0.500 4.840 4.340 0.000 0.000 0.287 54 L C -0.600 176.284 176.870 0.023 0.000 1.023 54 L CA -0.304 54.562 54.840 0.044 0.000 0.819 54 L CB 1.070 43.133 42.059 0.007 0.000 1.212 54 L HN 0.595 nan 8.230 nan 0.000 0.420 55 M N 7.034 126.664 119.600 0.051 0.000 3.145 55 M HA 0.337 4.817 4.480 0.000 0.000 0.254 55 M C -0.423 175.888 176.300 0.018 0.000 1.264 55 M CA -0.291 55.051 55.300 0.070 0.000 1.293 55 M CB 0.232 32.946 32.600 0.190 0.000 1.170 55 M HN 0.460 nan 8.290 nan 0.000 0.572 56 I N 1.921 122.434 120.570 -0.095 0.000 2.581 56 I HA 0.341 4.511 4.170 0.000 0.000 0.285 56 I C 0.840 176.929 176.117 -0.047 0.000 1.129 56 I CA 0.311 61.503 61.300 -0.180 0.000 1.397 56 I CB 0.198 38.001 38.000 -0.328 0.000 1.399 56 I HN 0.673 nan 8.210 nan 0.000 0.537 57 G N 6.258 115.070 108.800 0.020 0.000 2.376 57 G HA2 0.260 4.220 3.960 0.000 0.000 0.302 57 G HA3 0.260 4.220 3.960 0.000 0.000 0.302 57 G C -3.109 171.841 174.900 0.083 0.000 1.586 57 G CA -0.991 44.137 45.100 0.047 0.000 0.907 57 G HN 0.258 nan 8.290 nan 0.000 0.655 58 P HA 0.036 nan 4.420 nan 0.000 0.278 58 P C 0.463 177.818 177.300 0.092 0.000 1.259 58 P CA 0.452 63.600 63.100 0.080 0.000 0.843 58 P CB 0.294 32.038 31.700 0.072 0.000 0.821 59 T N -0.917 113.690 114.554 0.088 0.000 2.867 59 T HA 0.517 4.867 4.350 0.000 0.000 0.282 59 T C 0.747 175.509 174.700 0.103 0.000 1.000 59 T CA 0.432 62.589 62.100 0.095 0.000 1.042 59 T CB -0.075 68.843 68.868 0.083 0.000 0.973 59 T HN 0.825 nan 8.240 nan 0.000 0.465 60 G N 2.277 111.144 108.800 0.111 0.000 2.182 60 G HA2 -0.196 3.764 3.960 0.000 0.000 0.248 60 G HA3 -0.196 3.764 3.960 0.000 0.000 0.248 60 G C 0.532 175.508 174.900 0.127 0.000 1.042 60 G CA 0.465 45.635 45.100 0.116 0.000 0.775 60 G HN 1.628 nan 8.290 nan 0.000 0.501 61 V N -2.158 117.825 119.914 0.116 0.000 3.502 61 V HA 0.685 4.806 4.120 0.000 0.000 0.288 61 V C 1.453 177.600 176.094 0.089 0.000 1.461 61 V CA 1.893 64.259 62.300 0.109 0.000 1.029 61 V CB 0.498 32.379 31.823 0.097 0.000 0.843 61 V HN 2.091 nan 8.190 nan 0.000 0.438 62 G N 1.069 109.923 108.800 0.090 0.000 2.672 62 G HA2 -0.218 3.742 3.960 0.000 0.000 0.197 62 G HA3 -0.218 3.742 3.960 0.000 0.000 0.197 62 G C 0.681 175.615 174.900 0.056 0.000 0.995 62 G CA 0.296 45.436 45.100 0.067 0.000 0.754 62 G HN 0.573 nan 8.290 nan 0.000 0.505 63 K N 0.880 121.342 120.400 0.104 0.000 2.044 63 K HA -0.216 4.104 4.320 0.000 0.000 0.224 63 K C 2.336 178.935 176.600 -0.001 0.000 1.056 63 K CA 2.616 58.993 56.287 0.151 0.000 0.962 63 K CB -1.355 31.317 32.500 0.286 0.000 0.730 63 K HN 0.341 nan 8.250 nan 0.000 0.453 64 T N 0.883 115.451 114.554 0.023 0.000 2.580 64 T HA -0.251 4.099 4.350 0.000 0.000 0.265 64 T C 1.975 176.505 174.700 -0.283 0.000 1.063 64 T CA 1.914 63.843 62.100 -0.285 0.000 1.170 64 T CB -0.450 68.458 68.868 0.066 0.000 0.863 64 T HN 0.446 nan 8.240 nan 0.000 0.418 65 E N 0.653 120.790 120.200 -0.105 0.000 2.204 65 E HA -0.049 4.301 4.350 0.000 0.000 0.195 65 E C 2.036 178.564 176.600 -0.119 0.000 0.990 65 E CA 0.600 56.943 56.400 -0.094 0.000 0.821 65 E CB -0.465 29.228 29.700 -0.011 0.000 0.750 65 E HN 0.558 nan 8.360 nan 0.000 0.477 66 I N 0.302 120.808 120.570 -0.107 0.000 2.208 66 I HA -0.297 3.874 4.170 0.000 0.000 0.245 66 I C 2.372 178.381 176.117 -0.181 0.000 1.097 66 I CA 1.114 62.354 61.300 -0.100 0.000 1.363 66 I CB -0.364 37.607 38.000 -0.048 0.000 1.051 66 I HN 0.211 nan 8.210 nan 0.000 0.413 67 A N 0.682 123.314 122.820 -0.312 0.000 1.840 67 A HA -0.193 4.127 4.320 0.000 0.000 0.214 67 A C 2.391 179.616 177.584 -0.598 0.000 1.198 67 A CA 1.437 53.233 52.037 -0.401 0.000 0.608 67 A CB -0.686 17.982 19.000 -0.554 0.000 0.839 67 A HN 0.274 nan 8.150 nan 0.000 0.443 68 R N -1.099 118.984 120.500 -0.696 0.000 2.159 68 R HA -0.272 4.068 4.340 0.000 0.000 0.252 68 R C 2.312 178.259 176.300 -0.587 0.000 1.144 68 R CA 2.347 57.934 56.100 -0.855 0.000 0.961 68 R CB -0.159 29.927 30.300 -0.356 0.000 0.877 68 R HN 0.373 nan 8.270 nan 0.000 0.444 69 R N -0.099 120.208 120.500 -0.322 0.000 2.075 69 R HA 0.005 4.345 4.340 0.000 0.000 0.220 69 R C 2.061 178.264 176.300 -0.163 0.000 1.118 69 R CA 0.893 56.897 56.100 -0.160 0.000 0.986 69 R CB -0.861 29.442 30.300 0.005 0.000 0.884 69 R HN 0.247 nan 8.270 nan 0.000 0.439 70 L N 0.735 121.853 121.223 -0.174 0.000 2.030 70 L HA -0.224 4.116 4.340 0.000 0.000 0.222 70 L C 1.773 178.543 176.870 -0.167 0.000 1.082 70 L CA 2.689 57.447 54.840 -0.137 0.000 0.785 70 L CB -1.547 40.439 42.059 -0.120 0.000 0.895 70 L HN 0.218 nan 8.230 nan 0.000 0.439 71 A N -0.442 122.204 122.820 -0.289 0.000 1.898 71 A HA -0.233 4.087 4.320 0.000 0.000 0.216 71 A C 2.419 179.900 177.584 -0.173 0.000 1.181 71 A CA 1.789 53.673 52.037 -0.255 0.000 0.620 71 A CB -0.706 18.063 19.000 -0.386 0.000 0.819 71 A HN 0.585 nan 8.150 nan 0.000 0.442 72 K N -0.081 120.209 120.400 -0.184 0.000 2.160 72 K HA -0.181 4.139 4.320 0.000 0.000 0.206 72 K C 1.705 178.270 176.600 -0.059 0.000 1.047 72 K CA 1.862 58.087 56.287 -0.102 0.000 0.930 72 K CB -0.339 32.105 32.500 -0.094 0.000 0.720 72 K HN 0.656 nan 8.250 nan 0.000 0.450 73 L N -3.739 117.452 121.223 -0.053 0.000 2.616 73 L HA 0.367 4.707 4.340 0.000 0.000 0.229 73 L C 1.823 178.673 176.870 -0.034 0.000 1.110 73 L CA 0.647 55.471 54.840 -0.027 0.000 0.884 73 L CB 0.210 42.263 42.059 -0.010 0.000 1.115 73 L HN -0.141 nan 8.230 nan 0.000 0.481 74 A N 0.491 123.281 122.820 -0.051 0.000 2.168 74 A HA -0.096 4.224 4.320 0.000 0.000 0.215 74 A C 1.233 178.796 177.584 -0.035 0.000 1.152 74 A CA 0.699 52.712 52.037 -0.041 0.000 0.716 74 A CB -0.927 18.028 19.000 -0.076 0.000 0.794 74 A HN 0.724 nan 8.150 nan 0.000 0.465 75 N N -1.904 116.772 118.700 -0.040 0.000 2.707 75 N HA -0.175 4.565 4.740 0.000 0.000 0.253 75 N C -0.050 175.439 175.510 -0.035 0.000 0.998 75 N CA 0.458 53.490 53.050 -0.029 0.000 0.751 75 N CB -1.053 37.428 38.487 -0.011 0.000 0.920 75 N HN 0.720 nan 8.380 nan 0.000 0.539 76 A N 0.194 122.970 122.820 -0.072 0.000 2.279 76 A HA 0.718 5.038 4.320 0.000 0.000 0.303 76 A C -2.316 175.256 177.584 -0.021 0.000 1.108 76 A CA -1.167 50.810 52.037 -0.099 0.000 0.830 76 A CB 0.724 19.566 19.000 -0.263 0.000 1.106 76 A HN 0.223 nan 8.150 nan 0.000 0.493 77 P HA 0.475 nan 4.420 nan 0.000 0.285 77 P C -1.146 176.239 177.300 0.142 0.000 1.259 77 P CA 0.104 63.242 63.100 0.063 0.000 0.794 77 P CB 0.463 32.185 31.700 0.037 0.000 0.940 78 F N 4.008 123.940 119.950 -0.029 0.000 2.581 78 F HA 0.679 5.206 4.527 0.000 0.000 0.311 78 F C -1.776 174.036 175.800 0.020 0.000 1.113 78 F CA -0.876 57.113 58.000 -0.018 0.000 0.935 78 F CB 1.268 40.247 39.000 -0.034 0.000 1.232 78 F HN 0.145 nan 8.300 nan 0.000 0.445 79 I N 5.599 125.673 120.570 -0.827 0.000 2.722 79 I HA 0.339 4.509 4.170 0.000 0.000 0.295 79 I C -1.311 174.345 176.117 -0.769 0.000 1.161 79 I CA -1.026 59.789 61.300 -0.808 0.000 1.032 79 I CB 2.334 40.170 38.000 -0.274 0.000 1.244 79 I HN 0.525 nan 8.210 nan 0.000 0.421 80 K N 6.265 126.343 120.400 -0.536 0.000 2.263 80 K HA 0.586 4.906 4.320 0.000 0.000 0.272 80 K C -1.696 174.888 176.600 -0.027 0.000 1.033 80 K CA -0.280 55.950 56.287 -0.096 0.000 0.884 80 K CB 1.399 34.005 32.500 0.178 0.000 1.107 80 K HN 0.461 nan 8.250 nan 0.000 0.460 81 V N 3.594 123.487 119.914 -0.036 0.000 2.513 81 V HA 0.279 4.399 4.120 0.000 0.000 0.299 81 V C 0.047 176.075 176.094 -0.109 0.000 1.035 81 V CA -0.975 61.292 62.300 -0.055 0.000 0.889 81 V CB 1.593 33.352 31.823 -0.106 0.000 0.988 81 V HN 0.719 nan 8.190 nan 0.000 0.440 82 E N 2.022 122.182 120.200 -0.066 0.000 2.331 82 E HA 0.432 4.782 4.350 0.000 0.000 0.272 82 E C 0.867 177.376 176.600 -0.151 0.000 1.036 82 E CA 0.123 56.477 56.400 -0.076 0.000 0.864 82 E CB 2.086 31.784 29.700 -0.004 0.000 1.035 82 E HN 0.739 nan 8.360 nan 0.000 0.408 83 A N 3.221 125.942 122.820 -0.165 0.000 1.854 83 A HA -0.133 4.187 4.320 0.000 0.000 0.214 83 A C 1.934 179.455 177.584 -0.106 0.000 1.192 83 A CA 1.795 53.704 52.037 -0.215 0.000 0.611 83 A CB -0.653 18.238 19.000 -0.181 0.000 0.832 83 A HN 0.707 nan 8.150 nan 0.000 0.442 84 T N 0.054 114.583 114.554 -0.042 0.000 2.110 84 T HA -0.410 3.941 4.350 0.000 0.000 0.184 84 T C 1.762 176.519 174.700 0.095 0.000 1.743 84 T CA 2.391 64.502 62.100 0.018 0.000 1.046 84 T CB -0.641 68.239 68.868 0.020 0.000 0.835 84 T HN 0.598 nan 8.240 nan 0.000 0.407 85 K N -0.189 120.294 120.400 0.140 0.000 2.248 85 K HA -0.271 4.049 4.320 0.000 0.000 0.216 85 K C 1.761 178.613 176.600 0.421 0.000 0.902 85 K CA 2.675 59.133 56.287 0.285 0.000 0.975 85 K CB -0.626 32.115 32.500 0.402 0.000 1.016 85 K HN 0.323 nan 8.250 nan 0.000 0.508 86 F N 0.577 120.525 119.950 -0.004 0.000 2.583 86 F HA -0.126 4.401 4.527 0.000 0.000 0.297 86 F C 2.514 178.317 175.800 0.005 0.000 1.131 86 F CA 1.322 59.320 58.000 -0.002 0.000 1.467 86 F CB -1.315 37.678 39.000 -0.011 0.000 1.097 86 F HN 0.260 nan 8.300 nan 0.000 0.586 87 T N 0.251 114.927 114.554 0.203 0.000 2.737 87 T HA -0.155 4.195 4.350 0.000 0.000 0.265 87 T C 0.310 175.083 174.700 0.122 0.000 1.038 87 T CA 0.856 63.032 62.100 0.127 0.000 1.144 87 T CB -0.454 68.468 68.868 0.090 0.000 0.866 87 T HN 0.341 nan 8.240 nan 0.000 0.434 88 E N 1.559 121.824 120.200 0.108 0.000 1.344 88 E HA -0.142 4.208 4.350 0.000 0.000 0.224 88 E C 0.790 177.505 176.600 0.191 0.000 1.095 88 E CA 0.635 57.100 56.400 0.109 0.000 0.705 88 E CB -2.110 27.640 29.700 0.084 0.000 0.957 88 E HN 0.461 nan 8.360 nan 0.000 0.278 89 V N 0.310 120.293 119.914 0.115 0.000 3.141 89 V HA -0.006 4.114 4.120 0.000 0.000 0.265 89 V C 2.005 177.981 176.094 -0.197 0.000 1.126 89 V CA 1.332 63.637 62.300 0.008 0.000 1.141 89 V CB -0.151 31.657 31.823 -0.024 0.000 0.743 89 V HN 0.587 nan 8.190 nan 0.000 0.492 90 G N -2.057 106.704 108.800 -0.064 0.000 2.572 90 G HA2 -0.053 3.907 3.960 0.000 0.000 0.216 90 G HA3 -0.053 3.907 3.960 0.000 0.000 0.216 90 G C 0.784 175.724 174.900 0.067 0.000 1.133 90 G CA 0.599 45.666 45.100 -0.055 0.000 0.791 90 G HN 0.628 nan 8.290 nan 0.000 0.538 91 Y N -2.230 118.065 120.300 -0.008 0.000 4.954 91 Y HA -0.324 4.226 4.550 0.000 0.000 0.261 91 Y C 1.946 177.835 175.900 -0.018 0.000 0.922 91 Y CA -0.270 57.823 58.100 -0.011 0.000 1.908 91 Y CB -1.719 36.736 38.460 -0.010 0.000 1.374 91 Y HN 0.075 nan 8.280 nan 0.000 0.586 92 V N -0.181 119.800 119.914 0.112 0.000 2.232 92 V HA -0.087 4.033 4.120 0.000 0.000 0.241 92 V C 1.347 177.442 176.094 0.002 0.000 1.036 92 V CA 2.186 64.512 62.300 0.043 0.000 0.993 92 V CB -0.497 31.335 31.823 0.015 0.000 0.639 92 V HN 0.701 nan 8.190 nan 0.000 0.459 93 G N 0.105 108.889 108.800 -0.027 0.000 2.667 93 G HA2 0.400 4.360 3.960 0.000 0.000 0.244 93 G HA3 0.400 4.360 3.960 0.000 0.000 0.244 93 G C -1.259 173.578 174.900 -0.106 0.000 3.242 93 G CA -0.706 44.358 45.100 -0.061 0.000 0.634 93 G HN 0.264 nan 8.290 nan 0.000 0.410 94 K N 1.464 121.780 120.400 -0.140 0.000 2.450 94 K HA 0.504 4.824 4.320 0.000 0.000 0.257 94 K C 0.071 176.500 176.600 -0.285 0.000 0.953 94 K CA -0.735 55.378 56.287 -0.290 0.000 0.844 94 K CB 1.524 33.771 32.500 -0.422 0.000 1.103 94 K HN 0.718 nan 8.250 nan 0.000 0.429 95 E N 1.944 121.959 120.200 -0.309 0.000 2.191 95 E HA 0.278 4.628 4.350 0.000 0.000 0.278 95 E C 0.251 176.700 176.600 -0.251 0.000 0.972 95 E CA -0.848 55.436 56.400 -0.193 0.000 0.804 95 E CB 1.418 31.057 29.700 -0.102 0.000 1.110 95 E HN 0.263 nan 8.360 nan 0.000 0.394 96 V N -0.020 119.904 119.914 0.016 0.000 3.570 96 V HA 0.032 4.153 4.120 0.000 0.000 0.257 96 V C 1.235 177.515 176.094 0.310 0.000 1.272 96 V CA 0.831 63.371 62.300 0.401 0.000 1.079 96 V CB -0.098 31.985 31.823 0.433 0.000 0.829 96 V HN 0.780 nan 8.190 nan 0.000 0.454 97 D N 2.127 122.616 120.400 0.148 0.000 2.378 97 D HA -0.119 4.521 4.640 0.000 0.000 0.227 97 D C 2.022 178.387 176.300 0.109 0.000 1.012 97 D CA 1.257 55.330 54.000 0.122 0.000 0.905 97 D CB -0.096 40.751 40.800 0.078 0.000 0.895 97 D HN 0.631 nan 8.370 nan 0.000 0.532 98 S N 0.917 116.675 115.700 0.095 0.000 2.351 98 S HA -0.262 4.208 4.470 0.000 0.000 0.220 98 S C 2.068 176.750 174.600 0.136 0.000 1.035 98 S CA 1.228 59.473 58.200 0.074 0.000 1.031 98 S CB -0.873 62.328 63.200 0.001 0.000 0.928 98 S HN 0.377 nan 8.310 nan 0.000 0.433 99 I N 1.780 122.498 120.570 0.247 0.000 2.132 99 I HA -0.326 3.844 4.170 0.000 0.000 0.238 99 I C 2.527 178.728 176.117 0.139 0.000 1.012 99 I CA 2.477 63.908 61.300 0.219 0.000 1.288 99 I CB -0.668 37.466 38.000 0.224 0.000 0.997 99 I HN 0.377 nan 8.210 nan 0.000 0.402 100 I N -0.248 120.406 120.570 0.140 0.000 2.286 100 I HA -0.281 3.889 4.170 0.000 0.000 0.248 100 I C 2.730 178.892 176.117 0.074 0.000 1.115 100 I CA 1.147 62.510 61.300 0.105 0.000 1.392 100 I CB -0.502 37.568 38.000 0.116 0.000 1.065 100 I HN 0.228 nan 8.210 nan 0.000 0.418 101 R N 0.934 121.479 120.500 0.075 0.000 2.211 101 R HA -0.212 4.128 4.340 0.000 0.000 0.240 101 R C 0.960 177.289 176.300 0.048 0.000 1.144 101 R CA 1.758 57.892 56.100 0.057 0.000 0.992 101 R CB -0.118 30.211 30.300 0.049 0.000 0.869 101 R HN 0.441 nan 8.270 nan 0.000 0.462 102 D N -0.477 119.952 120.400 0.048 0.000 2.417 102 D HA -0.039 4.601 4.640 0.000 0.000 0.207 102 D C 1.221 177.534 176.300 0.020 0.000 1.075 102 D CA -0.072 53.947 54.000 0.033 0.000 0.851 102 D CB 0.237 41.057 40.800 0.033 0.000 0.976 102 D HN 0.166 nan 8.370 nan 0.000 0.505 103 L N 1.724 122.959 121.223 0.021 0.000 2.675 103 L HA 0.036 4.376 4.340 0.000 0.000 0.239 103 L C 0.698 177.582 176.870 0.024 0.000 1.151 103 L CA 1.032 55.877 54.840 0.008 0.000 0.905 103 L CB -0.492 41.568 42.059 0.001 0.000 1.057 103 L HN 0.030 nan 8.230 nan 0.000 0.435 104 T N -5.484 109.090 114.554 0.033 0.000 3.105 104 T HA 0.067 4.417 4.350 0.000 0.000 0.257 104 T C 1.217 175.943 174.700 0.044 0.000 0.949 104 T CA -0.253 61.873 62.100 0.043 0.000 0.959 104 T CB 0.234 69.133 68.868 0.051 0.000 1.205 104 T HN -0.087 nan 8.240 nan 0.000 0.496 105 D N 1.799 122.221 120.400 0.037 0.000 2.348 105 D HA 0.291 4.931 4.640 0.000 0.000 0.216 105 D C 1.948 178.264 176.300 0.027 0.000 0.970 105 D CA 0.692 54.711 54.000 0.031 0.000 0.889 105 D CB -0.045 40.769 40.800 0.023 0.000 0.912 105 D HN 0.519 nan 8.370 nan 0.000 0.524 106 A N 0.296 123.133 122.820 0.028 0.000 1.997 106 A HA 0.311 4.631 4.320 0.000 0.000 0.212 106 A C 1.821 179.428 177.584 0.037 0.000 1.178 106 A CA 0.629 52.685 52.037 0.032 0.000 0.698 106 A CB -0.205 18.816 19.000 0.034 0.000 0.842 106 A HN 0.123 nan 8.150 nan 0.000 0.458 107 A N -0.238 122.605 122.820 0.038 0.000 2.510 107 A HA 0.428 4.748 4.320 0.000 0.000 0.232 107 A C 0.765 178.377 177.584 0.046 0.000 1.715 107 A CA 1.251 53.313 52.037 0.041 0.000 1.612 107 A CB -0.832 18.193 19.000 0.041 0.000 0.795 107 A HN 0.787 nan 8.150 nan 0.000 0.637 108 V N -1.390 118.550 119.914 0.044 0.000 6.894 108 V HA 0.011 4.131 4.120 0.000 0.000 0.064 108 V C 1.204 177.321 176.094 0.038 0.000 0.858 108 V CA 0.188 62.517 62.300 0.048 0.000 0.572 108 V CB -0.318 31.540 31.823 0.058 0.000 0.946 108 V HN 0.288 nan 8.190 nan 0.000 0.739 109 K N 0.600 121.019 120.400 0.031 0.000 2.732 109 K HA 0.053 4.373 4.320 0.000 0.000 0.206 109 K C 1.028 177.645 176.600 0.028 0.000 0.992 109 K CA 1.051 57.353 56.287 0.025 0.000 1.035 109 K CB -0.467 32.044 32.500 0.019 0.000 0.843 109 K HN 0.508 nan 8.250 nan 0.000 0.488 110 M N -1.802 117.817 119.600 0.032 0.000 2.879 110 M HA -0.062 4.418 4.480 0.000 0.000 0.241 110 M C 1.557 177.875 176.300 0.030 0.000 1.523 110 M CA 0.256 55.575 55.300 0.031 0.000 1.195 110 M CB 0.512 33.133 32.600 0.035 0.000 1.277 110 M HN -0.145 nan 8.290 nan 0.000 0.557 111 V N 0.730 120.664 119.914 0.034 0.000 2.407 111 V HA -0.242 3.878 4.120 0.000 0.000 0.248 111 V C 2.128 178.241 176.094 0.031 0.000 1.055 111 V CA 1.805 64.125 62.300 0.033 0.000 1.049 111 V CB -0.880 30.965 31.823 0.037 0.000 0.662 111 V HN 0.413 nan 8.190 nan 0.000 0.455 112 R N 0.113 120.632 120.500 0.032 0.000 2.221 112 R HA -0.152 4.188 4.340 0.000 0.000 0.215 112 R C 2.258 178.573 176.300 0.025 0.000 1.092 112 R CA 2.070 58.187 56.100 0.029 0.000 0.858 112 R CB -1.195 29.121 30.300 0.027 0.000 0.791 112 R HN 0.215 nan 8.270 nan 0.000 0.442 113 V N 0.932 120.860 119.914 0.023 0.000 2.636 113 V HA -0.267 3.853 4.120 0.000 0.000 0.258 113 V C 1.594 177.702 176.094 0.023 0.000 1.092 113 V CA 1.940 64.253 62.300 0.022 0.000 1.110 113 V CB -0.406 31.428 31.823 0.019 0.000 0.685 113 V HN 0.448 nan 8.190 nan 0.000 0.481 114 Q N -1.500 118.314 119.800 0.024 0.000 2.322 114 Q HA 0.258 4.598 4.340 0.000 0.000 0.203 114 Q C 1.445 177.460 176.000 0.026 0.000 0.923 114 Q CA 0.539 56.356 55.803 0.024 0.000 0.949 114 Q CB 0.267 29.018 28.738 0.022 0.000 1.039 114 Q HN 0.675 nan 8.270 nan 0.000 0.496 115 A N -0.156 122.679 122.820 0.025 0.000 2.469 115 A HA 0.269 4.589 4.320 0.000 0.000 0.245 115 A C 0.768 178.367 177.584 0.025 0.000 1.221 115 A CA -0.178 51.873 52.037 0.024 0.000 0.946 115 A CB 0.507 19.520 19.000 0.022 0.000 1.049 115 A HN 0.257 nan 8.150 nan 0.000 0.529 116 I N 0.228 120.815 120.570 0.029 0.000 3.399 116 I HA 0.219 4.389 4.170 0.000 0.000 0.345 116 I C -0.006 176.138 176.117 0.043 0.000 1.512 116 I CA 0.219 61.538 61.300 0.033 0.000 1.047 116 I CB 0.192 38.208 38.000 0.027 0.000 1.552 116 I HN 0.298 nan 8.210 nan 0.000 0.494 117 E N 0.064 120.297 120.200 0.055 0.000 2.712 117 E HA 0.011 4.361 4.350 0.000 0.000 0.221 117 E C 1.652 178.324 176.600 0.120 0.000 0.943 117 E CA -0.173 56.279 56.400 0.085 0.000 1.259 117 E CB 0.316 30.057 29.700 0.068 0.000 1.167 117 E HN 0.310 nan 8.360 nan 0.000 0.569 118 K N 1.432 121.880 120.400 0.079 0.000 2.021 118 K HA 0.046 4.366 4.320 0.000 0.000 0.205 118 K C 0.975 177.589 176.600 0.023 0.000 1.047 118 K CA 1.465 57.793 56.287 0.067 0.000 0.943 118 K CB -0.100 32.425 32.500 0.041 0.000 0.725 118 K HN -0.037 nan 8.250 nan 0.000 0.439 119 N N 0.098 118.804 118.700 0.011 0.000 2.203 119 N HA 0.055 4.795 4.740 0.000 0.000 0.207 119 N C 1.378 176.883 175.510 -0.009 0.000 1.130 119 N CA -0.379 52.657 53.050 -0.023 0.000 0.861 119 N CB 0.597 39.075 38.487 -0.014 0.000 1.005 119 N HN 0.172 nan 8.380 nan 0.000 0.507 120 R N 0.814 121.335 120.500 0.035 0.000 2.055 120 R HA -0.116 4.224 4.340 0.000 0.000 0.226 120 R C 1.710 178.061 176.300 0.085 0.000 1.135 120 R CA 1.368 57.502 56.100 0.056 0.000 0.959 120 R CB -0.774 29.567 30.300 0.069 0.000 0.854 120 R HN 0.415 nan 8.270 nan 0.000 0.431 121 Y N 2.146 122.450 120.300 0.007 0.000 2.509 121 Y HA -0.014 4.536 4.550 0.000 0.000 0.293 121 Y C 2.127 178.032 175.900 0.008 0.000 1.133 121 Y CA 1.354 59.458 58.100 0.007 0.000 1.283 121 Y CB -0.378 38.086 38.460 0.006 0.000 1.001 121 Y HN 0.152 nan 8.280 nan 0.000 0.555 122 R N 1.387 121.693 120.500 -0.324 0.000 2.189 122 R HA 0.165 4.505 4.340 0.000 0.000 0.218 122 R C 1.050 177.269 176.300 -0.136 0.000 1.074 122 R CA 1.367 57.270 56.100 -0.329 0.000 0.991 122 R CB -0.428 29.699 30.300 -0.289 0.000 0.883 122 R HN 0.250 nan 8.270 nan 0.000 0.457 123 A N -0.165 122.617 122.820 -0.063 0.000 2.594 123 A HA 0.348 4.668 4.320 0.000 0.000 0.292 123 A C 0.368 177.956 177.584 0.006 0.000 1.026 123 A CA -0.520 51.503 52.037 -0.025 0.000 0.983 123 A CB 0.438 19.426 19.000 -0.020 0.000 1.233 123 A HN 0.232 nan 8.150 nan 0.000 0.519 124 E N 0.541 120.757 120.200 0.027 0.000 2.400 124 E HA -0.007 4.343 4.350 0.000 0.000 0.195 124 E C 1.189 177.813 176.600 0.040 0.000 1.012 124 E CA 0.926 57.353 56.400 0.045 0.000 0.875 124 E CB 0.141 29.885 29.700 0.073 0.000 0.859 124 E HN 0.831 nan 8.360 nan 0.000 0.498 125 E N -0.286 119.932 120.200 0.030 0.000 2.403 125 E HA 0.113 4.463 4.350 0.000 0.000 0.188 125 E C 0.805 177.410 176.600 0.008 0.000 1.056 125 E CA 0.149 56.563 56.400 0.024 0.000 0.892 125 E CB 0.218 29.931 29.700 0.023 0.000 1.049 125 E HN 0.173 nan 8.360 nan 0.000 0.465 126 L N -0.640 120.586 121.223 0.006 0.000 3.327 126 L HA 0.361 4.701 4.340 0.000 0.000 0.299 126 L C 1.696 178.569 176.870 0.005 0.000 1.201 126 L CA 0.370 55.210 54.840 0.000 0.000 1.059 126 L CB 0.733 42.786 42.059 -0.010 0.000 1.488 126 L HN 0.236 nan 8.230 nan 0.000 0.609 127 A N 0.033 122.860 122.820 0.011 0.000 2.252 127 A HA 0.061 4.381 4.320 0.000 0.000 0.213 127 A C 1.854 179.448 177.584 0.018 0.000 1.188 127 A CA 0.277 52.322 52.037 0.014 0.000 0.863 127 A CB 0.045 19.055 19.000 0.017 0.000 0.893 127 A HN 0.437 nan 8.150 nan 0.000 0.495 128 E N -0.070 120.143 120.200 0.021 0.000 2.060 128 E HA -0.137 4.213 4.350 0.000 0.000 0.189 128 E C 1.460 178.072 176.600 0.020 0.000 0.974 128 E CA 1.026 57.442 56.400 0.027 0.000 0.808 128 E CB -0.423 29.297 29.700 0.034 0.000 0.768 128 E HN 0.369 nan 8.360 nan 0.000 0.453 129 E N 0.989 121.198 120.200 0.015 0.000 2.393 129 E HA -0.130 4.220 4.350 0.000 0.000 0.201 129 E C 1.769 178.371 176.600 0.003 0.000 1.025 129 E CA 0.776 57.181 56.400 0.008 0.000 0.856 129 E CB -0.022 29.681 29.700 0.005 0.000 0.771 129 E HN 0.150 nan 8.360 nan 0.000 0.526 130 R N -1.074 119.429 120.500 0.005 0.000 2.362 130 R HA 0.269 4.609 4.340 0.000 0.000 0.227 130 R C 1.157 177.458 176.300 0.001 0.000 0.905 130 R CA 0.124 56.225 56.100 0.001 0.000 1.067 130 R CB 0.412 30.713 30.300 0.003 0.000 1.078 130 R HN 0.203 nan 8.270 nan 0.000 0.516 131 I N -0.104 120.469 120.570 0.005 0.000 3.443 131 I HA 0.000 4.170 4.170 0.000 0.000 0.277 131 I C 0.149 176.259 176.117 -0.012 0.000 1.169 131 I CA -0.002 61.300 61.300 0.004 0.000 1.419 131 I CB 0.363 38.377 38.000 0.023 0.000 1.331 131 I HN -0.036 nan 8.210 nan 0.000 0.458 132 L N 1.407 122.629 121.223 -0.001 0.000 2.450 132 L HA 0.160 4.500 4.340 0.000 0.000 0.256 132 L C -0.194 176.656 176.870 -0.033 0.000 1.374 132 L CA 0.707 55.535 54.840 -0.020 0.000 1.210 132 L CB -0.813 41.255 42.059 0.014 0.000 1.394 132 L HN 0.219 nan 8.230 nan 0.000 0.438 133 D N -0.989 119.380 120.400 -0.051 0.000 1.779 133 D HA -0.104 4.536 4.640 0.000 0.000 0.814 133 D C 1.015 177.287 176.300 -0.047 0.000 0.417 133 D CA 0.272 54.248 54.000 -0.040 0.000 1.336 133 D CB 0.076 40.863 40.800 -0.022 0.000 1.059 133 D HN 0.076 nan 8.370 nan 0.000 0.370 134 V N 0.632 120.514 119.914 -0.052 0.000 3.379 134 V HA 0.264 4.384 4.120 0.000 0.000 0.249 134 V C 1.656 177.701 176.094 -0.082 0.000 1.184 134 V CA 0.645 62.914 62.300 -0.052 0.000 1.106 134 V CB 0.184 31.989 31.823 -0.030 0.000 0.826 134 V HN 0.170 nan 8.190 nan 0.000 0.465 135 L N 0.145 121.292 121.223 -0.128 0.000 2.209 135 L HA 0.263 4.603 4.340 0.000 0.000 0.207 135 L C 0.603 177.288 176.870 -0.308 0.000 1.094 135 L CA 0.879 55.581 54.840 -0.229 0.000 0.790 135 L CB 0.117 41.983 42.059 -0.321 0.000 0.932 135 L HN 0.125 nan 8.230 nan 0.000 0.447 136 I N 0.336 120.753 120.570 -0.256 0.000 2.608 136 I HA 0.279 4.449 4.170 0.000 0.000 0.280 136 I C -2.659 173.390 176.117 -0.113 0.000 1.186 136 I CA -1.991 59.188 61.300 -0.201 0.000 1.081 136 I CB 1.887 39.721 38.000 -0.277 0.000 1.272 136 I HN -0.166 nan 8.210 nan 0.000 0.460 137 P HA 0.267 nan 4.420 nan 0.000 0.270 137 P C -2.323 174.961 177.300 -0.026 0.000 1.242 137 P CA -1.051 62.023 63.100 -0.044 0.000 0.768 137 P CB -0.180 31.500 31.700 -0.034 0.000 0.820 138 P HA 0.031 nan 4.420 nan 0.000 0.245 138 P C 0.087 177.395 177.300 0.014 0.000 1.347 138 P CA 0.280 63.382 63.100 0.004 0.000 1.314 138 P CB -0.539 31.166 31.700 0.008 0.000 1.679 139 A N 3.654 126.485 122.820 0.018 0.000 2.622 139 A HA -0.074 4.246 4.320 0.000 0.000 0.235 139 A C 0.518 178.125 177.584 0.039 0.000 1.013 139 A CA 0.054 52.107 52.037 0.027 0.000 0.765 139 A CB -0.254 18.767 19.000 0.035 0.000 0.921 139 A HN 0.505 nan 8.150 nan 0.000 0.506 140 K N 2.490 122.905 120.400 0.025 0.000 2.472 140 K HA 0.006 4.326 4.320 0.000 0.000 0.269 140 K C 0.239 176.846 176.600 0.010 0.000 1.056 140 K CA 1.051 57.344 56.287 0.010 0.000 1.158 140 K CB -0.270 32.231 32.500 0.002 0.000 0.821 140 K HN 0.838 nan 8.250 nan 0.000 0.486 141 N N 2.180 120.858 118.700 -0.037 0.000 3.535 141 N HA -0.158 4.583 4.740 0.000 0.000 0.261 141 N C -1.382 174.071 175.510 -0.095 0.000 1.045 141 N CA 0.403 53.373 53.050 -0.134 0.000 0.674 141 N CB -0.912 37.426 38.487 -0.248 0.000 1.194 141 N HN 1.020 nan 8.380 nan 0.000 0.596 142 N N 0.951 119.625 118.700 -0.043 0.000 2.429 142 N HA -0.094 4.646 4.740 0.000 0.000 0.271 142 N C -0.092 175.440 175.510 0.037 0.000 1.272 142 N CA 0.187 53.259 53.050 0.037 0.000 0.921 142 N CB 0.182 38.686 38.487 0.028 0.000 1.128 142 N HN 0.346 nan 8.380 nan 0.000 0.481 143 W N 3.564 124.863 121.300 -0.002 0.000 1.564 143 W HA 0.190 4.850 4.660 0.000 0.000 0.448 143 W C 0.672 177.191 176.519 -0.000 0.000 0.601 143 W CA -0.460 56.885 57.345 -0.001 0.000 2.326 143 W CB -0.540 28.919 29.460 -0.001 0.000 1.355 143 W HN 0.728 nan 8.180 nan 0.000 0.382 144 G N 2.702 111.578 108.800 0.127 0.000 2.924 144 G HA2 -0.245 3.715 3.960 0.000 0.000 0.330 144 G HA3 -0.245 3.715 3.960 0.000 0.000 0.330 144 G C 0.623 175.578 174.900 0.091 0.000 0.207 144 G CA 0.514 45.663 45.100 0.082 0.000 1.226 144 G HN 0.618 nan 8.290 nan 0.000 0.313 145 Q N 1.053 120.896 119.800 0.072 0.000 1.793 145 Q HA -0.025 4.315 4.340 0.000 0.000 0.186 145 Q C 1.717 177.741 176.000 0.041 0.000 0.714 145 Q CA 0.755 56.592 55.803 0.057 0.000 0.808 145 Q CB 0.178 28.951 28.738 0.060 0.000 1.211 145 Q HN 1.521 nan 8.270 nan 0.000 0.402 146 T N -0.607 113.970 114.554 0.039 0.000 9.351 146 T HA -0.302 4.048 4.350 0.000 0.000 0.379 146 T C 0.670 175.387 174.700 0.029 0.000 1.718 146 T CA 2.413 64.531 62.100 0.030 0.000 2.622 146 T CB -1.318 67.563 68.868 0.022 0.000 2.809 146 T HN 0.543 nan 8.240 nan 0.000 1.195 147 E N -0.036 120.182 120.200 0.032 0.000 2.501 147 E HA 0.203 4.553 4.350 0.000 0.000 0.201 147 E C 1.332 177.949 176.600 0.030 0.000 1.016 147 E CA -0.142 56.274 56.400 0.027 0.000 0.920 147 E CB 0.315 30.029 29.700 0.023 0.000 1.023 147 E HN 0.620 nan 8.360 nan 0.000 0.474 148 Q N 0.384 120.207 119.800 0.039 0.000 2.206 148 Q HA 0.133 4.473 4.340 0.000 0.000 0.265 148 Q C 0.717 176.744 176.000 0.046 0.000 0.866 148 Q CA 0.052 55.881 55.803 0.043 0.000 1.073 148 Q CB 0.980 29.752 28.738 0.058 0.000 1.165 148 Q HN 0.170 nan 8.270 nan 0.000 0.465 149 Q N -0.286 119.536 119.800 0.038 0.000 2.580 149 Q HA 0.066 4.406 4.340 0.000 0.000 0.239 149 Q C 1.113 177.131 176.000 0.029 0.000 0.873 149 Q CA 0.319 56.142 55.803 0.033 0.000 0.951 149 Q CB 0.718 29.473 28.738 0.029 0.000 1.172 149 Q HN 0.240 nan 8.270 nan 0.000 0.616 150 Q N 0.264 120.080 119.800 0.028 0.000 2.557 150 Q HA -0.089 4.251 4.340 0.000 0.000 0.217 150 Q C 0.686 176.703 176.000 0.028 0.000 0.978 150 Q CA 0.456 56.275 55.803 0.027 0.000 0.950 150 Q CB 0.352 29.105 28.738 0.025 0.000 0.991 150 Q HN 0.224 nan 8.270 nan 0.000 0.533 151 E N -0.539 119.678 120.200 0.028 0.000 2.465 151 E HA 0.034 4.384 4.350 0.000 0.000 0.209 151 E C -1.143 175.474 176.600 0.028 0.000 0.951 151 E CA -0.433 55.983 56.400 0.027 0.000 0.997 151 E CB -0.077 29.637 29.700 0.024 0.000 1.025 151 E HN 0.224 nan 8.360 nan 0.000 0.500 152 P HA -0.102 nan 4.420 nan 0.000 0.217 152 P C 1.185 178.505 177.300 0.033 0.000 1.151 152 P CA 1.228 64.344 63.100 0.026 0.000 0.849 152 P CB -0.016 31.696 31.700 0.021 0.000 0.787 153 S N -0.290 115.432 115.700 0.038 0.000 2.520 153 S HA -0.122 4.348 4.470 0.000 0.000 0.249 153 S C 1.736 176.369 174.600 0.056 0.000 0.983 153 S CA 0.885 59.115 58.200 0.050 0.000 0.958 153 S CB -0.931 62.295 63.200 0.043 0.000 0.750 153 S HN 0.235 nan 8.310 nan 0.000 0.527 154 A N 0.210 123.058 122.820 0.046 0.000 2.292 154 A HA 0.403 4.723 4.320 0.000 0.000 0.205 154 A C 1.547 179.170 177.584 0.065 0.000 1.243 154 A CA 1.197 53.261 52.037 0.045 0.000 0.783 154 A CB -0.603 18.417 19.000 0.033 0.000 0.760 154 A HN 0.673 nan 8.150 nan 0.000 0.498 155 A N -2.315 120.561 122.820 0.094 0.000 2.270 155 A HA 0.136 4.457 4.320 0.000 0.000 0.166 155 A C 1.582 179.314 177.584 0.247 0.000 2.220 155 A CA 0.521 52.657 52.037 0.164 0.000 1.443 155 A CB -0.428 18.665 19.000 0.155 0.000 1.368 155 A HN 0.277 nan 8.150 nan 0.000 0.346 156 R N 0.356 120.939 120.500 0.138 0.000 2.081 156 R HA -0.041 4.299 4.340 0.000 0.000 0.235 156 R C 1.733 178.125 176.300 0.153 0.000 1.131 156 R CA 1.833 58.003 56.100 0.116 0.000 0.960 156 R CB -0.121 30.203 30.300 0.041 0.000 0.856 156 R HN 0.631 nan 8.270 nan 0.000 0.436 157 Q N -1.045 118.822 119.800 0.111 0.000 2.415 157 Q HA 0.066 4.406 4.340 0.000 0.000 0.206 157 Q C 1.156 177.208 176.000 0.086 0.000 0.946 157 Q CA 0.363 56.221 55.803 0.090 0.000 0.951 157 Q CB 0.692 29.465 28.738 0.059 0.000 1.026 157 Q HN 0.351 nan 8.270 nan 0.000 0.510 158 A N -0.735 122.156 122.820 0.118 0.000 2.081 158 A HA 0.019 4.340 4.320 0.000 0.000 0.214 158 A C 1.234 178.810 177.584 -0.014 0.000 1.158 158 A CA 0.382 52.448 52.037 0.047 0.000 0.724 158 A CB -0.012 19.009 19.000 0.036 0.000 0.826 158 A HN 0.290 nan 8.150 nan 0.000 0.463 159 F N -0.680 119.275 119.950 0.008 0.000 2.619 159 F HA 0.220 4.747 4.527 0.000 0.000 0.293 159 F C 2.237 178.043 175.800 0.009 0.000 1.119 159 F CA 0.550 58.556 58.000 0.008 0.000 1.445 159 F CB 0.018 39.023 39.000 0.009 0.000 1.119 159 F HN 0.101 nan 8.300 nan 0.000 0.573 160 R N 0.666 121.267 120.500 0.169 0.000 2.075 160 R HA -0.130 4.211 4.340 0.000 0.000 0.232 160 R C 2.269 178.604 176.300 0.059 0.000 1.126 160 R CA 1.214 57.374 56.100 0.099 0.000 0.963 160 R CB -0.107 30.241 30.300 0.079 0.000 0.858 160 R HN 0.089 nan 8.270 nan 0.000 0.435 161 K N 0.395 120.818 120.400 0.037 0.000 2.366 161 K HA -0.071 4.249 4.320 0.000 0.000 0.198 161 K C 1.017 177.611 176.600 -0.009 0.000 1.044 161 K CA 0.926 57.219 56.287 0.011 0.000 0.973 161 K CB 0.266 32.766 32.500 -0.000 0.000 0.767 161 K HN 0.005 nan 8.250 nan 0.000 0.475 162 K N 0.712 121.098 120.400 -0.023 0.000 2.437 162 K HA 0.031 4.351 4.320 0.000 0.000 0.198 162 K C 1.216 177.815 176.600 -0.002 0.000 1.024 162 K CA -0.150 56.104 56.287 -0.055 0.000 1.148 162 K CB 0.305 32.697 32.500 -0.179 0.000 0.860 162 K HN 0.037 nan 8.250 nan 0.000 0.515 163 L N 0.500 121.743 121.223 0.032 0.000 2.558 163 L HA 0.042 4.383 4.340 0.000 0.000 0.225 163 L C 1.372 178.258 176.870 0.027 0.000 1.128 163 L CA 0.894 55.761 54.840 0.045 0.000 0.868 163 L CB 0.181 42.276 42.059 0.059 0.000 1.006 163 L HN -0.025 nan 8.230 nan 0.000 0.454 164 R N -0.675 119.834 120.500 0.015 0.000 2.312 164 R HA 0.180 4.520 4.340 0.000 0.000 0.205 164 R C 0.677 176.979 176.300 0.003 0.000 0.904 164 R CA 0.439 56.545 56.100 0.010 0.000 1.052 164 R CB 0.308 30.613 30.300 0.008 0.000 1.014 164 R HN 0.489 nan 8.270 nan 0.000 0.503 165 E N -0.308 119.890 120.200 -0.003 0.000 2.568 165 E HA 0.146 4.496 4.350 0.000 0.000 0.220 165 E C 0.238 176.833 176.600 -0.009 0.000 0.869 165 E CA -0.026 56.369 56.400 -0.009 0.000 1.268 165 E CB 1.717 31.405 29.700 -0.019 0.000 1.252 165 E HN 0.156 nan 8.360 nan 0.000 0.606 166 G N 1.933 110.729 108.800 -0.007 0.000 2.845 166 G HA2 0.392 4.352 3.960 0.000 0.000 0.282 166 G HA3 0.392 4.352 3.960 0.000 0.000 0.282 166 G C -0.557 174.353 174.900 0.016 0.000 1.546 166 G CA -0.428 44.671 45.100 -0.003 0.000 1.089 166 G HN -0.052 nan 8.290 nan 0.000 0.558 167 Q N 1.511 121.323 119.800 0.019 0.000 3.134 167 Q HA 0.712 5.052 4.340 0.000 0.000 0.212 167 Q C 0.651 176.667 176.000 0.027 0.000 1.140 167 Q CA -1.023 54.797 55.803 0.029 0.000 0.488 167 Q CB 0.842 29.596 28.738 0.026 0.000 4.910 167 Q HN 0.391 nan 8.270 nan 0.000 0.305 168 L N 1.242 122.479 121.223 0.024 0.000 3.737 168 L HA -0.210 4.130 4.340 0.000 0.000 0.418 168 L C -1.391 175.493 176.870 0.023 0.000 1.216 168 L CA 0.645 55.497 54.840 0.020 0.000 0.915 168 L CB -1.537 40.531 42.059 0.015 0.000 1.834 168 L HN 0.450 nan 8.230 nan 0.000 0.943 169 D N -0.501 119.917 120.400 0.029 0.000 2.277 169 D HA 0.340 4.980 4.640 0.000 0.000 0.250 169 D C 0.066 176.381 176.300 0.025 0.000 1.032 169 D CA -0.450 53.568 54.000 0.031 0.000 0.947 169 D CB 0.835 41.662 40.800 0.045 0.000 1.159 169 D HN -0.021 nan 8.370 nan 0.000 0.460 170 D N 1.481 121.894 120.400 0.021 0.000 2.411 170 D HA 0.243 4.883 4.640 0.000 0.000 0.225 170 D C 0.057 176.365 176.300 0.012 0.000 1.156 170 D CA 0.048 54.057 54.000 0.015 0.000 0.874 170 D CB 0.698 41.506 40.800 0.012 0.000 1.034 170 D HN 0.091 nan 8.370 nan 0.000 0.502 171 K N 1.300 121.706 120.400 0.011 0.000 2.444 171 K HA 0.522 4.843 4.320 0.000 0.000 0.252 171 K C -0.502 176.100 176.600 0.004 0.000 0.993 171 K CA -1.036 55.255 56.287 0.006 0.000 0.847 171 K CB 2.341 34.845 32.500 0.007 0.000 1.340 171 K HN 0.241 nan 8.250 nan 0.000 0.446 172 E N 1.387 121.586 120.200 -0.001 0.000 2.281 172 E HA 0.446 4.796 4.350 0.000 0.000 0.266 172 E C -1.036 175.562 176.600 -0.004 0.000 0.893 172 E CA -0.655 55.744 56.400 -0.001 0.000 0.798 172 E CB 0.936 30.635 29.700 -0.002 0.000 1.245 172 E HN 0.325 nan 8.360 nan 0.000 0.410 173 I N 0.519 121.088 120.570 -0.003 0.000 3.067 173 I HA 0.511 4.681 4.170 0.000 0.000 0.312 173 I C 0.132 176.247 176.117 -0.004 0.000 1.073 173 I CA -1.224 60.073 61.300 -0.004 0.000 1.016 173 I CB 1.533 39.531 38.000 -0.003 0.000 1.227 173 I HN 0.366 nan 8.210 nan 0.000 0.456 211 Q N 0.575 120.375 119.800 -0.000 0.000 1.957 211 Q HA 0.247 4.587 4.340 0.000 0.000 0.251 211 Q C 1.024 177.024 176.000 -0.000 0.000 0.973 211 Q CA 0.463 56.266 55.803 -0.001 0.000 0.862 211 Q CB 0.581 29.317 28.738 -0.002 0.000 0.962 211 Q HN 0.096 nan 8.270 nan 0.000 0.473 212 K N -2.671 117.728 120.400 -0.001 0.000 2.482 212 K HA 0.370 4.690 4.320 0.000 0.000 0.303 212 K C -1.077 175.522 176.600 -0.001 0.000 2.010 212 K CA 0.442 56.728 56.287 -0.001 0.000 1.065 212 K CB 0.553 33.053 32.500 -0.000 0.000 3.203 212 K HN 0.230 nan 8.250 nan 0.000 0.903 213 A N 1.483 124.302 122.820 -0.002 0.000 3.157 213 A HA -0.141 4.179 4.320 0.000 0.000 0.237 213 A C -0.316 177.267 177.584 -0.001 0.000 1.330 213 A CA 1.044 53.080 52.037 -0.002 0.000 0.992 213 A CB -1.649 17.350 19.000 -0.002 0.000 1.131 213 A HN 0.304 nan 8.150 nan 0.000 0.781 214 R N 0.001 120.500 120.500 -0.000 0.000 2.346 214 R HA 0.440 4.780 4.340 0.000 0.000 0.311 214 R C -0.393 175.908 176.300 0.001 0.000 0.983 214 R CA -0.545 55.555 56.100 0.001 0.000 0.880 214 R CB 0.915 31.216 30.300 0.001 0.000 1.100 214 R HN 0.400 nan 8.270 nan 0.000 0.453 215 K N 5.834 126.235 120.400 0.001 0.000 2.257 215 K HA 0.210 4.530 4.320 0.000 0.000 0.270 215 K C 0.343 176.945 176.600 0.004 0.000 1.098 215 K CA -0.118 56.171 56.287 0.002 0.000 0.943 215 K CB 0.562 33.063 32.500 0.002 0.000 1.316 215 K HN 0.430 nan 8.250 nan 0.000 0.447 216 L N -1.029 120.197 121.223 0.004 0.000 2.808 216 L HA 0.611 4.951 4.340 0.000 0.000 0.222 216 L C -0.305 176.570 176.870 0.008 0.000 2.023 216 L CA -1.092 53.751 54.840 0.006 0.000 2.647 216 L CB 0.455 42.518 42.059 0.006 0.000 2.689 216 L HN 0.165 nan 8.230 nan 0.000 0.616 217 K N -1.129 119.277 120.400 0.009 0.000 2.578 217 K HA 0.392 4.712 4.320 0.000 0.000 0.287 217 K C -0.036 176.573 176.600 0.014 0.000 1.010 217 K CA -0.672 55.622 56.287 0.012 0.000 0.889 217 K CB 2.660 35.167 32.500 0.012 0.000 1.514 217 K HN 0.425 nan 8.250 nan 0.000 0.424 218 I N 1.355 121.936 120.570 0.018 0.000 3.226 218 I HA -0.075 4.096 4.170 0.000 0.000 0.277 218 I C 1.512 177.641 176.117 0.020 0.000 1.243 218 I CA 1.135 62.448 61.300 0.021 0.000 1.459 218 I CB 0.262 38.279 38.000 0.029 0.000 1.093 218 I HN 0.461 nan 8.210 nan 0.000 0.453 219 K N 0.364 120.775 120.400 0.017 0.000 2.166 219 K HA -0.001 4.319 4.320 0.000 0.000 0.201 219 K C 0.481 177.089 176.600 0.013 0.000 1.052 219 K CA 0.309 56.605 56.287 0.015 0.000 0.969 219 K CB -0.143 32.365 32.500 0.014 0.000 0.761 219 K HN 0.309 nan 8.250 nan 0.000 0.459 220 D N 0.601 121.008 120.400 0.012 0.000 2.174 220 D HA -0.027 4.613 4.640 0.000 0.000 0.245 220 D C 1.176 177.483 176.300 0.012 0.000 1.301 220 D CA 0.704 54.711 54.000 0.011 0.000 0.959 220 D CB -0.069 40.737 40.800 0.010 0.000 1.231 220 D HN 0.110 nan 8.370 nan 0.000 0.535 221 A N -0.461 122.366 122.820 0.011 0.000 2.079 221 A HA -0.433 3.887 4.320 0.000 0.000 0.228 221 A C 1.801 179.393 177.584 0.014 0.000 0.374 221 A CA 3.931 55.975 52.037 0.012 0.000 1.100 221 A CB -2.106 16.901 19.000 0.012 0.000 1.441 221 A HN 0.826 nan 8.150 nan 0.000 0.704 222 M N -0.924 118.686 119.600 0.016 0.000 2.132 222 M HA -0.090 4.390 4.480 0.000 0.000 0.263 222 M C 1.943 178.253 176.300 0.017 0.000 1.065 222 M CA 2.800 58.111 55.300 0.018 0.000 1.122 222 M CB -0.266 32.346 32.600 0.021 0.000 1.365 222 M HN 0.511 nan 8.290 nan 0.000 0.411 223 K N -0.028 120.381 120.400 0.015 0.000 2.365 223 K HA -0.051 4.269 4.320 0.000 0.000 0.199 223 K C 1.423 178.030 176.600 0.012 0.000 1.045 223 K CA 0.524 56.819 56.287 0.013 0.000 0.962 223 K CB 0.140 32.647 32.500 0.012 0.000 0.759 223 K HN 0.281 nan 8.250 nan 0.000 0.469 224 L N 0.356 121.586 121.223 0.011 0.000 2.038 224 L HA -0.107 4.233 4.340 0.000 0.000 0.205 224 L C 1.879 178.755 176.870 0.010 0.000 1.151 224 L CA 0.861 55.707 54.840 0.010 0.000 0.799 224 L CB -1.037 41.027 42.059 0.009 0.000 0.926 224 L HN 0.050 nan 8.230 nan 0.000 0.457 225 L N 0.049 121.278 121.223 0.010 0.000 2.173 225 L HA -0.379 3.961 4.340 0.000 0.000 0.239 225 L C 2.520 179.397 176.870 0.010 0.000 1.123 225 L CA 2.176 57.022 54.840 0.009 0.000 0.847 225 L CB -1.229 40.836 42.059 0.010 0.000 0.940 225 L HN 0.318 nan 8.230 nan 0.000 0.450 226 I N -0.814 119.764 120.570 0.013 0.000 2.151 226 I HA -0.461 3.709 4.170 0.000 0.000 0.236 226 I C 2.419 178.543 176.117 0.012 0.000 1.000 226 I CA 2.076 63.385 61.300 0.015 0.000 1.285 226 I CB -0.466 37.544 38.000 0.018 0.000 0.994 226 I HN 0.352 nan 8.210 nan 0.000 0.396 227 E N 0.630 120.837 120.200 0.012 0.000 2.026 227 E HA -0.278 4.072 4.350 0.000 0.000 0.206 227 E C 1.788 178.394 176.600 0.009 0.000 1.028 227 E CA 1.587 57.994 56.400 0.010 0.000 0.845 227 E CB -0.169 29.537 29.700 0.009 0.000 0.772 227 E HN 0.310 nan 8.360 nan 0.000 0.462 228 E N -0.021 120.184 120.200 0.008 0.000 2.401 228 E HA -0.176 4.174 4.350 0.000 0.000 0.203 228 E C 0.319 176.922 176.600 0.005 0.000 1.229 228 E CA 0.379 56.783 56.400 0.006 0.000 1.000 228 E CB 0.065 29.768 29.700 0.005 0.000 1.052 228 E HN 0.255 nan 8.360 nan 0.000 0.497 229 E N -1.821 118.382 120.200 0.006 0.000 2.614 229 E HA 0.083 4.433 4.350 0.000 0.000 0.201 229 E C 1.358 177.960 176.600 0.003 0.000 0.889 229 E CA 0.411 56.813 56.400 0.003 0.000 1.564 229 E CB 0.135 29.838 29.700 0.004 0.000 1.623 229 E HN 0.191 nan 8.360 nan 0.000 0.898 230 A N 1.441 124.265 122.820 0.006 0.000 2.178 230 A HA 0.046 4.366 4.320 0.000 0.000 0.218 230 A C 2.137 179.725 177.584 0.007 0.000 1.157 230 A CA 1.522 53.563 52.037 0.007 0.000 0.689 230 A CB -0.293 18.713 19.000 0.011 0.000 0.787 230 A HN 0.204 nan 8.150 nan 0.000 0.465 231 A N 0.075 122.900 122.820 0.007 0.000 1.854 231 A HA -0.036 4.284 4.320 0.000 0.000 0.214 231 A C 2.007 179.594 177.584 0.006 0.000 1.192 231 A CA 1.735 53.777 52.037 0.008 0.000 0.611 231 A CB -0.372 18.633 19.000 0.008 0.000 0.832 231 A HN 0.365 nan 8.150 nan 0.000 0.442 232 K N -0.028 120.374 120.400 0.002 0.000 2.280 232 K HA 0.039 4.359 4.320 0.000 0.000 0.202 232 K C 0.349 176.948 176.600 -0.003 0.000 1.047 232 K CA 0.432 56.718 56.287 -0.001 0.000 0.942 232 K CB -0.436 32.062 32.500 -0.003 0.000 0.739 232 K HN 0.487 nan 8.250 nan 0.000 0.457 233 L N 2.796 124.018 121.223 -0.003 0.000 2.436 233 L HA 0.058 4.399 4.340 0.000 0.000 0.244 233 L C -0.306 176.565 176.870 0.001 0.000 1.396 233 L CA -0.700 54.137 54.840 -0.005 0.000 1.217 233 L CB -1.158 40.897 42.059 -0.007 0.000 1.420 233 L HN -0.093 nan 8.230 nan 0.000 0.434 234 V N 0.106 120.020 119.914 0.000 0.000 3.121 234 V HA -0.268 3.853 4.120 0.000 0.000 0.277 234 V C 0.613 176.712 176.094 0.010 0.000 1.474 234 V CA 0.881 63.183 62.300 0.004 0.000 1.468 234 V CB -0.782 31.042 31.823 0.001 0.000 0.819 234 V HN 0.892 nan 8.190 nan 0.000 0.450 235 N N 4.069 122.778 118.700 0.016 0.000 2.433 235 N HA 0.333 5.073 4.740 0.000 0.000 0.270 235 N C -2.868 172.661 175.510 0.031 0.000 1.354 235 N CA -0.829 52.236 53.050 0.026 0.000 0.889 235 N CB 1.001 39.508 38.487 0.033 0.000 1.285 235 N HN 0.671 nan 8.380 nan 0.000 0.503 236 P HA 0.252 nan 4.420 nan 0.000 0.299 236 P C -0.259 177.032 177.300 -0.015 0.000 1.323 236 P CA -0.222 62.881 63.100 0.004 0.000 0.896 236 P CB 1.166 32.868 31.700 0.003 0.000 1.081 237 E N 0.100 120.275 120.200 -0.041 0.000 2.312 237 E HA -0.286 4.064 4.350 0.000 0.000 0.232 237 E C 0.473 177.050 176.600 -0.038 0.000 1.355 237 E CA 0.926 57.291 56.400 -0.059 0.000 0.713 237 E CB -0.645 29.027 29.700 -0.048 0.000 1.178 237 E HN 0.621 nan 8.360 nan 0.000 0.378 238 E N -0.824 119.361 120.200 -0.025 0.000 2.713 238 E HA -0.031 4.319 4.350 0.000 0.000 0.201 238 E C 1.676 178.276 176.600 -0.001 0.000 0.935 238 E CA 0.197 56.592 56.400 -0.010 0.000 1.273 238 E CB 0.169 29.868 29.700 -0.001 0.000 1.221 238 E HN 0.199 nan 8.360 nan 0.000 0.547 239 L N 1.420 122.649 121.223 0.011 0.000 2.551 239 L HA 0.055 4.395 4.340 0.000 0.000 0.228 239 L C 1.223 178.115 176.870 0.037 0.000 1.153 239 L CA 1.153 56.014 54.840 0.036 0.000 0.851 239 L CB -1.276 40.821 42.059 0.062 0.000 0.959 239 L HN -0.002 nan 8.230 nan 0.000 0.451 240 K N 0.637 121.019 120.400 -0.029 0.000 4.183 240 K HA 0.027 4.347 4.320 0.000 0.000 0.171 240 K C 1.449 178.022 176.600 -0.045 0.000 1.146 240 K CA 0.290 56.527 56.287 -0.084 0.000 1.795 240 K CB -0.873 31.450 32.500 -0.295 0.000 2.483 240 K HN -0.081 nan 8.250 nan 0.000 0.523 241 Q N 1.231 120.993 119.800 -0.064 0.000 2.392 241 Q HA -0.302 4.038 4.340 0.000 0.000 0.225 241 Q C 1.445 177.440 176.000 -0.008 0.000 1.105 241 Q CA 2.895 58.678 55.803 -0.033 0.000 0.998 241 Q CB -0.864 27.854 28.738 -0.033 0.000 1.070 241 Q HN 0.571 nan 8.270 nan 0.000 0.504 242 D N -1.551 118.848 120.400 -0.002 0.000 2.213 242 D HA 0.098 4.738 4.640 0.000 0.000 0.205 242 D C 1.637 177.950 176.300 0.022 0.000 0.961 242 D CA 1.202 55.209 54.000 0.012 0.000 0.853 242 D CB -0.444 40.364 40.800 0.012 0.000 0.967 242 D HN 0.479 nan 8.370 nan 0.000 0.496 243 A N 0.914 123.748 122.820 0.023 0.000 1.933 243 A HA -0.152 4.168 4.320 0.000 0.000 0.218 243 A C 2.310 179.916 177.584 0.036 0.000 1.175 243 A CA 0.861 52.919 52.037 0.035 0.000 0.628 243 A CB -0.693 18.336 19.000 0.047 0.000 0.814 243 A HN 0.193 nan 8.150 nan 0.000 0.444 244 I N -0.335 120.251 120.570 0.027 0.000 2.091 244 I HA -0.309 3.861 4.170 0.000 0.000 0.239 244 I C 2.258 178.398 176.117 0.038 0.000 1.061 244 I CA 1.827 63.145 61.300 0.029 0.000 1.317 244 I CB -0.616 37.392 38.000 0.014 0.000 1.031 244 I HN 0.241 nan 8.210 nan 0.000 0.401 245 D N 0.811 121.230 120.400 0.033 0.000 2.133 245 D HA -0.231 4.409 4.640 0.000 0.000 0.192 245 D C 2.068 178.404 176.300 0.059 0.000 1.001 245 D CA 1.678 55.703 54.000 0.041 0.000 0.844 245 D CB -0.297 40.522 40.800 0.032 0.000 0.944 245 D HN 0.376 nan 8.370 nan 0.000 0.447 246 A N 0.355 123.207 122.820 0.054 0.000 2.067 246 A HA -0.328 3.992 4.320 0.000 0.000 0.218 246 A C 2.467 180.093 177.584 0.071 0.000 1.395 246 A CA 3.260 55.331 52.037 0.058 0.000 0.821 246 A CB -1.372 17.655 19.000 0.044 0.000 0.822 246 A HN 0.141 nan 8.150 nan 0.000 0.502 247 V N -0.335 119.613 119.914 0.057 0.000 2.244 247 V HA -0.417 3.703 4.120 0.000 0.000 0.248 247 V C 2.281 178.429 176.094 0.089 0.000 1.038 247 V CA 2.793 65.129 62.300 0.059 0.000 1.026 247 V CB -1.541 30.311 31.823 0.049 0.000 0.660 247 V HN 0.743 nan 8.190 nan 0.000 0.472 248 E N -0.270 119.979 120.200 0.081 0.000 2.164 248 E HA -0.421 3.929 4.350 0.000 0.000 0.233 248 E C 2.335 179.007 176.600 0.120 0.000 1.073 248 E CA 2.479 58.937 56.400 0.097 0.000 0.941 248 E CB -0.439 29.306 29.700 0.076 0.000 0.820 248 E HN 0.749 nan 8.360 nan 0.000 0.486 249 Q N 0.758 120.623 119.800 0.108 0.000 2.045 249 Q HA -0.211 4.129 4.340 0.000 0.000 0.206 249 Q C 0.114 176.242 176.000 0.213 0.000 0.991 249 Q CA 2.027 57.891 55.803 0.103 0.000 0.851 249 Q CB 0.004 28.827 28.738 0.142 0.000 0.911 249 Q HN 0.557 nan 8.270 nan 0.000 0.418 250 H N -4.837 114.250 119.070 0.028 0.000 2.818 250 H HA 0.213 4.769 4.556 0.000 0.000 0.236 250 H C -0.964 174.382 175.328 0.029 0.000 1.257 250 H CA -0.109 55.953 56.048 0.023 0.000 1.669 250 H CB -0.516 29.256 29.762 0.017 0.000 1.741 250 H HN 0.226 nan 8.280 nan 0.000 0.455 251 G N 0.362 109.116 108.800 -0.076 0.000 3.099 251 G HA2 0.714 4.674 3.960 0.000 0.000 0.151 251 G HA3 0.714 4.674 3.960 0.000 0.000 0.151 251 G C -0.564 174.247 174.900 -0.148 0.000 1.265 251 G CA -0.544 44.447 45.100 -0.180 0.000 0.981 251 G HN 0.678 nan 8.290 nan 0.000 0.601 252 I N 0.110 120.675 120.570 -0.008 0.000 2.715 252 I HA 0.272 4.443 4.170 0.000 0.000 0.288 252 I C -1.128 175.077 176.117 0.146 0.000 1.371 252 I CA -0.775 60.576 61.300 0.084 0.000 1.056 252 I CB 2.368 40.443 38.000 0.126 0.000 1.339 252 I HN 0.295 nan 8.210 nan 0.000 0.425 253 V N 3.059 122.984 119.914 0.019 0.000 2.495 253 V HA 0.542 4.662 4.120 0.000 0.000 0.298 253 V C -0.841 175.461 176.094 0.347 0.000 1.031 253 V CA -0.755 61.590 62.300 0.075 0.000 0.871 253 V CB 1.908 33.787 31.823 0.094 0.000 0.988 253 V HN 0.617 nan 8.190 nan 0.000 0.432 254 F N 5.132 125.128 119.950 0.076 0.000 2.382 254 F HA 0.659 5.187 4.527 0.000 0.000 0.361 254 F C -0.183 175.665 175.800 0.081 0.000 1.109 254 F CA -0.770 57.328 58.000 0.163 0.000 1.031 254 F CB 0.959 40.112 39.000 0.256 0.000 1.234 254 F HN 0.439 nan 8.300 nan 0.000 0.445 255 I N 5.645 126.035 120.570 -0.300 0.000 2.281 255 I HA 0.125 4.295 4.170 0.000 0.000 0.293 255 I C -0.355 175.459 176.117 -0.505 0.000 1.085 255 I CA -0.316 60.808 61.300 -0.293 0.000 1.257 255 I CB 0.311 38.199 38.000 -0.187 0.000 1.430 255 I HN 0.477 nan 8.210 nan 0.000 0.489 256 D N 6.728 126.859 120.400 -0.448 0.000 2.277 256 D HA 0.142 4.782 4.640 0.000 0.000 0.249 256 D C 0.520 176.690 176.300 -0.217 0.000 1.134 256 D CA 0.367 54.119 54.000 -0.412 0.000 0.863 256 D CB 0.783 41.469 40.800 -0.190 0.000 1.143 256 D HN 0.636 nan 8.370 nan 0.000 0.458 257 E N 1.734 121.835 120.200 -0.166 0.000 4.342 257 E HA -0.192 4.158 4.350 0.000 0.000 0.384 257 E C 1.648 178.188 176.600 -0.100 0.000 0.603 257 E CA 0.354 56.703 56.400 -0.084 0.000 1.479 257 E CB -1.243 28.411 29.700 -0.077 0.000 1.846 257 E HN 0.573 nan 8.360 nan 0.000 0.361 258 I N 1.506 122.006 120.570 -0.117 0.000 2.346 258 I HA -0.460 3.710 4.170 0.000 0.000 0.240 258 I C 2.352 178.370 176.117 -0.165 0.000 0.970 258 I CA 2.414 63.645 61.300 -0.116 0.000 1.269 258 I CB -0.788 37.184 38.000 -0.047 0.000 0.971 258 I HN 0.369 nan 8.210 nan 0.000 0.412 259 D N 1.332 121.582 120.400 -0.251 0.000 2.191 259 D HA -0.272 4.368 4.640 0.000 0.000 0.195 259 D C 1.737 177.825 176.300 -0.352 0.000 1.003 259 D CA 1.756 55.406 54.000 -0.583 0.000 0.867 259 D CB -0.604 39.664 40.800 -0.886 0.000 0.926 259 D HN 0.374 nan 8.370 nan 0.000 0.450 260 K N -0.587 119.687 120.400 -0.211 0.000 2.505 260 K HA 0.227 4.547 4.320 0.000 0.000 0.192 260 K C 0.694 177.223 176.600 -0.118 0.000 1.025 260 K CA 0.039 56.239 56.287 -0.145 0.000 1.086 260 K CB 0.102 32.545 32.500 -0.095 0.000 0.840 260 K HN 0.324 nan 8.250 nan 0.000 0.514 261 I N 0.708 121.198 120.570 -0.133 0.000 3.856 261 I HA 0.073 4.243 4.170 0.000 0.000 0.333 261 I C -0.175 175.884 176.117 -0.096 0.000 1.525 261 I CA -0.505 60.737 61.300 -0.097 0.000 1.173 261 I CB 0.134 38.077 38.000 -0.095 0.000 1.175 261 I HN 0.123 nan 8.210 nan 0.000 0.424 262 C N -2.526 116.702 119.300 -0.120 0.000 3.090 262 C HA 0.459 4.919 4.460 0.000 0.000 0.305 262 C C 1.067 176.001 174.990 -0.094 0.000 1.292 262 C CA -0.957 57.998 59.018 -0.105 0.000 1.482 262 C CB 2.543 30.207 27.740 -0.126 0.000 1.897 262 C HN 0.203 nan 8.230 nan 0.000 0.469 263 K N 0.481 120.842 120.400 -0.065 0.000 2.054 263 K HA 0.059 4.380 4.320 0.000 0.000 0.207 263 K C 0.698 177.270 176.600 -0.045 0.000 1.031 263 K CA 0.604 56.861 56.287 -0.048 0.000 0.952 263 K CB -0.223 32.259 32.500 -0.031 0.000 0.775 263 K HN 0.894 nan 8.250 nan 0.000 0.447 264 R N 1.304 121.783 120.500 -0.035 0.000 3.745 264 R HA -0.159 4.181 4.340 0.000 0.000 0.146 264 R C 0.355 176.641 176.300 -0.024 0.000 0.603 264 R CA 0.579 56.665 56.100 -0.024 0.000 0.844 264 R CB -0.858 29.433 30.300 -0.014 0.000 1.082 264 R HN 0.284 nan 8.270 nan 0.000 0.279 265 G N 1.930 110.720 108.800 -0.017 0.000 2.378 265 G HA2 0.010 3.970 3.960 0.000 0.000 0.334 265 G HA3 0.010 3.970 3.960 0.000 0.000 0.334 265 G C 0.042 174.933 174.900 -0.015 0.000 1.339 265 G CA 0.575 45.666 45.100 -0.015 0.000 1.158 265 G HN 0.990 nan 8.290 nan 0.000 0.636 266 E N -2.632 117.561 120.200 -0.012 0.000 2.857 266 E HA -0.309 4.041 4.350 0.000 0.000 0.341 266 E C 2.113 178.704 176.600 -0.014 0.000 1.399 266 E CA 1.865 58.258 56.400 -0.011 0.000 1.280 266 E CB -1.894 27.800 29.700 -0.010 0.000 1.773 266 E HN 0.785 nan 8.360 nan 0.000 0.549 267 S N -0.182 115.509 115.700 -0.015 0.000 2.446 267 S HA 0.066 4.536 4.470 0.000 0.000 0.225 267 S C 1.400 175.987 174.600 -0.022 0.000 1.016 267 S CA 1.744 59.933 58.200 -0.017 0.000 0.943 267 S CB 0.107 63.298 63.200 -0.016 0.000 0.786 267 S HN 0.248 nan 8.310 nan 0.000 0.508 268 S N 0.726 116.410 115.700 -0.027 0.000 2.506 268 S HA 0.595 5.065 4.470 0.000 0.000 0.245 268 S C 0.005 174.582 174.600 -0.038 0.000 1.088 268 S CA -0.238 57.940 58.200 -0.037 0.000 1.099 268 S CB -0.285 62.885 63.200 -0.049 0.000 0.805 268 S HN 0.699 nan 8.310 nan 0.000 0.461 269 G N 2.032 110.815 108.800 -0.028 0.000 2.753 269 G HA2 0.530 4.490 3.960 0.000 0.000 0.282 269 G HA3 0.530 4.490 3.960 0.000 0.000 0.282 269 G C -2.414 172.478 174.900 -0.013 0.000 1.512 269 G CA -1.102 43.985 45.100 -0.022 0.000 1.076 269 G HN 0.231 nan 8.290 nan 0.000 0.545 270 P HA 0.114 nan 4.420 nan 0.000 0.209 270 P C -0.011 177.295 177.300 0.011 0.000 1.201 270 P CA 0.677 63.777 63.100 0.001 0.000 0.911 270 P CB 0.583 32.287 31.700 0.006 0.000 0.758 271 D N -2.246 118.166 120.400 0.020 0.000 2.727 271 D HA 0.190 4.830 4.640 0.000 0.000 0.264 271 D C -0.002 176.303 176.300 0.008 0.000 1.101 271 D CA -0.625 53.386 54.000 0.017 0.000 1.122 271 D CB 1.203 42.020 40.800 0.028 0.000 1.390 271 D HN -0.150 nan 8.370 nan 0.000 0.606 272 V N -0.315 119.602 119.914 0.004 0.000 3.478 272 V HA 0.174 4.294 4.120 0.000 0.000 0.323 272 V C 1.011 177.107 176.094 0.004 0.000 1.241 272 V CA 0.639 62.938 62.300 -0.002 0.000 1.274 272 V CB -0.595 31.224 31.823 -0.007 0.000 1.115 272 V HN 0.410 nan 8.190 nan 0.000 0.424 273 S N 0.502 116.213 115.700 0.017 0.000 2.754 273 S HA 0.190 4.660 4.470 0.000 0.000 0.223 273 S C 1.488 176.108 174.600 0.034 0.000 0.951 273 S CA 0.467 58.684 58.200 0.028 0.000 0.954 273 S CB -0.286 62.951 63.200 0.062 0.000 0.780 273 S HN 0.796 nan 8.310 nan 0.000 0.509 274 R N -0.336 120.173 120.500 0.015 0.000 2.350 274 R HA 0.342 4.682 4.340 0.000 0.000 0.199 274 R C 1.822 178.117 176.300 -0.007 0.000 0.876 274 R CA 0.461 56.566 56.100 0.007 0.000 1.062 274 R CB -0.692 29.604 30.300 -0.007 0.000 1.263 274 R HN 0.316 nan 8.270 nan 0.000 0.641 275 E N 1.181 121.373 120.200 -0.014 0.000 2.170 275 E HA -0.283 4.067 4.350 0.000 0.000 0.229 275 E C 1.880 178.471 176.600 -0.016 0.000 1.074 275 E CA 2.517 58.905 56.400 -0.019 0.000 0.930 275 E CB -0.767 28.924 29.700 -0.015 0.000 0.806 275 E HN 0.348 nan 8.360 nan 0.000 0.478 276 G N -0.101 108.694 108.800 -0.007 0.000 2.606 276 G HA2 -0.367 3.593 3.960 0.000 0.000 0.221 276 G HA3 -0.367 3.593 3.960 0.000 0.000 0.221 276 G C 1.782 176.686 174.900 0.006 0.000 1.152 276 G CA 1.395 46.494 45.100 -0.002 0.000 0.765 276 G HN 0.321 nan 8.290 nan 0.000 0.595 277 V N 0.275 120.198 119.914 0.016 0.000 2.282 277 V HA -0.311 3.809 4.120 0.000 0.000 0.249 277 V C 2.945 179.029 176.094 -0.017 0.000 1.057 277 V CA 2.700 65.017 62.300 0.028 0.000 1.032 277 V CB -0.477 31.366 31.823 0.035 0.000 0.645 277 V HN 0.518 nan 8.190 nan 0.000 0.447 278 Q N -1.095 118.682 119.800 -0.039 0.000 2.112 278 Q HA -0.281 4.059 4.340 0.000 0.000 0.206 278 Q C 2.392 178.364 176.000 -0.045 0.000 0.987 278 Q CA 2.135 57.903 55.803 -0.058 0.000 0.858 278 Q CB -0.086 28.620 28.738 -0.053 0.000 0.905 278 Q HN 0.565 nan 8.270 nan 0.000 0.420 279 R N 0.457 120.942 120.500 -0.026 0.000 2.151 279 R HA -0.167 4.173 4.340 0.000 0.000 0.220 279 R C 1.762 178.055 176.300 -0.012 0.000 1.120 279 R CA 1.992 58.080 56.100 -0.020 0.000 0.882 279 R CB -0.453 29.839 30.300 -0.014 0.000 0.806 279 R HN 0.232 nan 8.270 nan 0.000 0.440 280 D N 0.278 120.682 120.400 0.008 0.000 3.691 280 D HA -0.308 4.332 4.640 0.000 0.000 0.228 280 D C 1.753 178.062 176.300 0.015 0.000 1.236 280 D CA 1.976 55.993 54.000 0.029 0.000 0.888 280 D CB -0.570 40.277 40.800 0.078 0.000 0.969 280 D HN 0.111 nan 8.370 nan 0.000 0.560 281 L N -0.306 120.910 121.223 -0.011 0.000 1.965 281 L HA -0.239 4.101 4.340 0.000 0.000 0.226 281 L C 2.328 179.146 176.870 -0.085 0.000 1.083 281 L CA 1.378 56.176 54.840 -0.069 0.000 0.790 281 L CB -0.730 41.241 42.059 -0.146 0.000 0.898 281 L HN 0.315 nan 8.230 nan 0.000 0.439 282 L N -1.010 120.158 121.223 -0.092 0.000 3.440 282 L HA -0.373 3.967 4.340 0.000 0.000 0.206 282 L C -0.115 176.717 176.870 -0.064 0.000 3.619 282 L CA 3.067 57.861 54.840 -0.078 0.000 1.200 282 L CB -2.688 39.345 42.059 -0.043 0.000 2.889 282 L HN 0.180 nan 8.230 nan 0.000 0.525 283 P HA -0.270 nan 4.420 nan 0.000 0.233 283 P C 1.938 179.252 177.300 0.024 0.000 1.141 283 P CA 2.116 65.216 63.100 0.001 0.000 0.951 283 P CB -0.178 31.530 31.700 0.014 0.000 0.778 284 L N -0.966 120.273 121.223 0.027 0.000 1.941 284 L HA -0.225 4.115 4.340 0.000 0.000 0.224 284 L C 2.615 179.585 176.870 0.166 0.000 1.081 284 L CA 2.545 57.454 54.840 0.114 0.000 0.784 284 L CB -1.441 40.672 42.059 0.091 0.000 0.894 284 L HN -0.025 nan 8.230 nan 0.000 0.436 285 V N -1.492 118.371 119.914 -0.085 0.000 2.407 285 V HA -0.260 3.860 4.120 0.000 0.000 0.248 285 V C 2.023 178.158 176.094 0.069 0.000 1.055 285 V CA 2.095 64.364 62.300 -0.052 0.000 1.049 285 V CB -0.457 31.061 31.823 -0.509 0.000 0.662 285 V HN 0.525 nan 8.190 nan 0.000 0.455 286 E N 0.401 120.602 120.200 0.001 0.000 2.481 286 E HA 0.266 4.616 4.350 0.000 0.000 0.195 286 E C 0.895 177.497 176.600 0.002 0.000 1.047 286 E CA 0.510 56.909 56.400 -0.002 0.000 0.867 286 E CB -0.058 29.628 29.700 -0.022 0.000 0.858 286 E HN 0.929 nan 8.360 nan 0.000 0.513 287 G N 0.789 109.606 108.800 0.028 0.000 3.035 287 G HA2 -0.142 3.818 3.960 0.000 0.000 0.674 287 G HA3 -0.142 3.818 3.960 0.000 0.000 0.674 287 G C -0.356 174.545 174.900 0.001 0.000 1.159 287 G CA -0.427 44.678 45.100 0.008 0.000 1.098 287 G HN 0.267 nan 8.290 nan 0.000 0.473 288 C N -0.150 119.167 119.300 0.028 0.000 3.323 288 C HA 0.982 5.442 4.460 0.000 0.000 0.324 288 C C 0.505 175.520 174.990 0.042 0.000 1.428 288 C CA -0.329 58.706 59.018 0.028 0.000 1.368 288 C CB 1.472 29.233 27.740 0.035 0.000 1.731 288 C HN 1.312 nan 8.230 nan 0.000 0.455 289 T N 0.084 114.660 114.554 0.037 0.000 2.929 289 T HA 0.746 5.096 4.350 0.000 0.000 0.284 289 T C -0.460 174.267 174.700 0.045 0.000 1.014 289 T CA -0.502 61.623 62.100 0.043 0.000 1.051 289 T CB 1.340 70.229 68.868 0.035 0.000 1.028 289 T HN 0.869 nan 8.240 nan 0.000 0.485 290 V N 0.841 120.784 119.914 0.049 0.000 2.876 290 V HA 0.598 4.718 4.120 0.000 0.000 0.312 290 V C 0.229 176.348 176.094 0.042 0.000 1.085 290 V CA -1.049 61.280 62.300 0.048 0.000 0.945 290 V CB 2.061 33.920 31.823 0.061 0.000 1.017 290 V HN 1.018 nan 8.190 nan 0.000 0.428 291 S N 1.863 117.584 115.700 0.036 0.000 2.584 291 S HA 0.691 5.161 4.470 0.000 0.000 0.273 291 S C -0.142 174.480 174.600 0.037 0.000 1.311 291 S CA 0.272 58.492 58.200 0.033 0.000 1.034 291 S CB 0.864 64.080 63.200 0.025 0.000 0.939 291 S HN 1.222 nan 8.310 nan 0.000 0.513 292 T N 2.588 117.166 114.554 0.040 0.000 2.830 292 T HA 0.358 4.708 4.350 0.000 0.000 0.322 292 T C 0.365 175.100 174.700 0.059 0.000 1.501 292 T CA -0.766 61.362 62.100 0.047 0.000 1.036 292 T CB 0.690 69.591 68.868 0.054 0.000 1.379 292 T HN 0.620 nan 8.240 nan 0.000 0.493 293 K N 0.473 120.908 120.400 0.058 0.000 2.471 293 K HA -0.147 4.173 4.320 0.000 0.000 0.225 293 K C 0.284 176.976 176.600 0.155 0.000 0.720 293 K CA 1.421 57.753 56.287 0.074 0.000 0.918 293 K CB -0.546 31.976 32.500 0.036 0.000 0.405 293 K HN 0.580 nan 8.250 nan 0.000 0.961 294 H N 0.669 119.748 119.070 0.015 0.000 3.629 294 H HA 0.208 4.764 4.556 0.000 0.000 0.245 294 H C 0.145 175.484 175.328 0.018 0.000 1.599 294 H CA 1.049 57.106 56.048 0.015 0.000 1.557 294 H CB -0.979 28.792 29.762 0.015 0.000 1.823 294 H HN 0.606 nan 8.280 nan 0.000 0.614 295 G N 1.771 110.622 108.800 0.084 0.000 2.619 295 G HA2 -0.170 3.790 3.960 0.000 0.000 0.686 295 G HA3 -0.170 3.790 3.960 0.000 0.000 0.686 295 G C -0.505 174.415 174.900 0.034 0.000 1.256 295 G CA -0.904 44.205 45.100 0.016 0.000 0.826 295 G HN 0.290 nan 8.290 nan 0.000 0.619 296 M N 0.799 120.413 119.600 0.023 0.000 2.146 296 M HA 0.390 4.870 4.480 0.000 0.000 0.352 296 M C 0.561 176.881 176.300 0.034 0.000 1.343 296 M CA -0.215 55.103 55.300 0.030 0.000 1.115 296 M CB 0.583 33.198 32.600 0.025 0.000 1.657 296 M HN 0.487 nan 8.290 nan 0.000 0.471 297 V N 3.713 123.653 119.914 0.043 0.000 2.630 297 V HA 0.482 4.602 4.120 0.000 0.000 0.305 297 V C -0.035 176.093 176.094 0.056 0.000 1.046 297 V CA -1.035 61.294 62.300 0.049 0.000 0.934 297 V CB 2.080 33.935 31.823 0.054 0.000 1.003 297 V HN 0.725 nan 8.190 nan 0.000 0.451 298 K N 1.154 121.593 120.400 0.064 0.000 2.307 298 K HA 0.377 4.697 4.320 0.000 0.000 0.263 298 K C 1.061 177.711 176.600 0.084 0.000 0.973 298 K CA 0.029 56.361 56.287 0.073 0.000 0.846 298 K CB 1.592 34.142 32.500 0.085 0.000 1.100 298 K HN 0.942 nan 8.250 nan 0.000 0.438 299 T N 0.492 115.096 114.554 0.084 0.000 2.942 299 T HA -0.112 4.238 4.350 0.000 0.000 0.265 299 T C 1.195 175.958 174.700 0.105 0.000 1.062 299 T CA 1.154 63.317 62.100 0.105 0.000 1.139 299 T CB -0.202 68.754 68.868 0.146 0.000 0.883 299 T HN 0.698 nan 8.240 nan 0.000 0.468 300 D N 1.108 121.547 120.400 0.064 0.000 4.742 300 D HA -0.259 4.381 4.640 0.000 0.000 0.284 300 D C 1.707 177.981 176.300 -0.044 0.000 1.470 300 D CA 2.195 56.179 54.000 -0.027 0.000 0.932 300 D CB -0.533 40.228 40.800 -0.065 0.000 0.901 300 D HN 0.570 nan 8.370 nan 0.000 0.689 301 H N -1.101 118.026 119.070 0.094 0.000 2.648 301 H HA 0.277 4.833 4.556 0.000 0.000 0.265 301 H C 0.594 175.938 175.328 0.027 0.000 0.961 301 H CA -0.274 55.810 56.048 0.060 0.000 1.185 301 H CB 0.199 29.990 29.762 0.048 0.000 1.449 301 H HN 0.206 nan 8.280 nan 0.000 0.523 302 I N 1.754 122.396 120.570 0.118 0.000 3.110 302 I HA -0.226 3.944 4.170 0.000 0.000 0.305 302 I C 0.434 176.524 176.117 -0.046 0.000 1.232 302 I CA 0.345 61.654 61.300 0.015 0.000 1.431 302 I CB 0.383 38.272 38.000 -0.184 0.000 1.320 302 I HN -0.038 nan 8.210 nan 0.000 0.583 303 L N 6.516 127.760 121.223 0.035 0.000 2.307 303 L HA 0.500 4.840 4.340 0.000 0.000 0.282 303 L C -1.046 175.760 176.870 -0.107 0.000 1.051 303 L CA 0.391 55.270 54.840 0.065 0.000 0.804 303 L CB 0.675 42.922 42.059 0.312 0.000 1.197 303 L HN 0.274 nan 8.230 nan 0.000 0.431 304 F N 5.237 125.294 119.950 0.178 0.000 2.540 304 F HA 0.619 5.146 4.527 0.000 0.000 0.317 304 F C -0.355 175.549 175.800 0.173 0.000 1.104 304 F CA -0.616 57.477 58.000 0.156 0.000 0.913 304 F CB 1.822 40.882 39.000 0.100 0.000 1.170 304 F HN 0.196 nan 8.300 nan 0.000 0.450 305 I N 3.218 124.066 120.570 0.464 0.000 2.531 305 I HA 0.430 4.600 4.170 0.000 0.000 0.283 305 I C -0.927 175.356 176.117 0.278 0.000 1.083 305 I CA -0.585 60.957 61.300 0.404 0.000 1.071 305 I CB 1.761 40.046 38.000 0.475 0.000 1.210 305 I HN 0.604 nan 8.210 nan 0.000 0.450 306 A N 4.511 127.396 122.820 0.107 0.000 2.271 306 A HA 0.762 5.082 4.320 0.000 0.000 0.317 306 A C 0.014 177.574 177.584 -0.040 0.000 1.245 306 A CA -0.304 51.688 52.037 -0.074 0.000 0.857 306 A CB 1.379 20.352 19.000 -0.045 0.000 1.175 306 A HN 0.668 nan 8.150 nan 0.000 0.512 307 S N 2.341 117.929 115.700 -0.187 0.000 2.677 307 S HA 0.900 5.371 4.470 0.000 0.000 0.290 307 S C 0.522 175.170 174.600 0.079 0.000 1.124 307 S CA 0.539 58.706 58.200 -0.056 0.000 1.017 307 S CB 0.874 63.915 63.200 -0.265 0.000 1.215 307 S HN 2.725 nan 8.310 nan 0.000 0.524 308 G N -0.780 108.099 108.800 0.131 0.000 2.603 308 G HA2 0.382 4.342 3.960 0.000 0.000 0.686 308 G HA3 0.382 4.342 3.960 0.000 0.000 0.686 308 G C 0.241 175.333 174.900 0.320 0.000 1.286 308 G CA -0.139 45.072 45.100 0.184 0.000 0.871 308 G HN 1.548 nan 8.290 nan 0.000 0.568 309 A N -1.181 121.830 122.820 0.318 0.000 2.127 309 A HA 0.699 5.019 4.320 0.000 0.000 0.204 309 A C 1.033 178.902 177.584 0.475 0.000 1.243 309 A CA 1.128 53.351 52.037 0.310 0.000 0.887 309 A CB -0.091 19.007 19.000 0.164 0.000 0.933 309 A HN 1.945 nan 8.150 nan 0.000 0.479 310 F N -0.255 119.696 119.950 0.002 0.000 2.985 310 F HA -0.300 4.227 4.527 0.000 0.000 0.303 310 F C 1.254 177.055 175.800 0.003 0.000 0.976 310 F CA 0.698 58.697 58.000 -0.000 0.000 1.013 310 F CB -1.975 37.026 39.000 0.001 0.000 1.060 310 F HN 0.551 nan 8.300 nan 0.000 0.780 311 Q N -0.875 119.002 119.800 0.129 0.000 2.384 311 Q HA 0.201 4.541 4.340 0.000 0.000 0.207 311 Q C 1.726 177.752 176.000 0.044 0.000 0.904 311 Q CA 0.768 56.622 55.803 0.086 0.000 0.933 311 Q CB 0.311 29.084 28.738 0.060 0.000 1.077 311 Q HN 0.713 nan 8.270 nan 0.000 0.522 312 I N 0.624 121.199 120.570 0.008 0.000 2.364 312 I HA 0.014 4.184 4.170 0.000 0.000 0.241 312 I C 1.428 177.520 176.117 -0.042 0.000 1.082 312 I CA 0.833 62.115 61.300 -0.031 0.000 1.401 312 I CB 0.012 37.969 38.000 -0.072 0.000 1.126 312 I HN 0.276 nan 8.210 nan 0.000 0.429 313 A N 0.308 123.066 122.820 -0.103 0.000 3.708 313 A HA 0.718 5.038 4.320 0.000 0.000 0.178 313 A C -0.759 176.896 177.584 0.118 0.000 1.050 313 A CA -0.216 51.791 52.037 -0.050 0.000 1.245 313 A CB 0.775 19.705 19.000 -0.118 0.000 1.600 313 A HN 0.095 nan 8.150 nan 0.000 0.697 314 K N -0.927 119.602 120.400 0.216 0.000 2.572 314 K HA 0.412 4.732 4.320 0.000 0.000 0.263 314 K C -2.668 174.273 176.600 0.570 0.000 0.932 314 K CA -1.322 55.248 56.287 0.473 0.000 0.838 314 K CB 2.507 35.118 32.500 0.186 0.000 1.366 314 K HN 0.122 nan 8.250 nan 0.000 0.425 315 P HA -0.195 nan 4.420 nan 0.000 0.218 315 P C 0.789 178.237 177.300 0.247 0.000 1.149 315 P CA 1.185 64.611 63.100 0.543 0.000 0.817 315 P CB 0.134 31.839 31.700 0.007 0.000 0.785 316 S N -1.422 114.367 115.700 0.147 0.000 2.520 316 S HA -0.159 4.311 4.470 0.000 0.000 0.249 316 S C 1.022 175.667 174.600 0.074 0.000 0.983 316 S CA 1.245 59.495 58.200 0.083 0.000 0.958 316 S CB -1.067 62.168 63.200 0.059 0.000 0.750 316 S HN 0.083 nan 8.310 nan 0.000 0.527 317 D N 0.966 121.424 120.400 0.097 0.000 2.587 317 D HA 0.430 5.070 4.640 0.000 0.000 0.233 317 D C -0.224 176.089 176.300 0.021 0.000 1.213 317 D CA -0.101 53.924 54.000 0.041 0.000 0.827 317 D CB 0.028 40.837 40.800 0.015 0.000 1.006 317 D HN 0.394 nan 8.370 nan 0.000 0.490 318 L N -0.017 121.230 121.223 0.041 0.000 2.387 318 L HA 0.431 4.771 4.340 0.000 0.000 0.266 318 L C 0.768 177.639 176.870 0.001 0.000 1.059 318 L CA -0.978 53.869 54.840 0.012 0.000 0.801 318 L CB 1.368 43.446 42.059 0.031 0.000 1.223 318 L HN -0.157 nan 8.230 nan 0.000 0.456 319 I N 2.820 123.381 120.570 -0.014 0.000 2.775 319 I HA -0.052 4.118 4.170 0.000 0.000 0.290 319 I C -1.032 175.080 176.117 -0.008 0.000 1.203 319 I CA -0.946 60.347 61.300 -0.013 0.000 1.433 319 I CB 0.339 38.327 38.000 -0.020 0.000 1.354 319 I HN 0.531 nan 8.210 nan 0.000 0.579 320 P HA -0.250 nan 4.420 nan 0.000 0.217 320 P C 1.131 178.427 177.300 -0.007 0.000 1.162 320 P CA 1.705 64.804 63.100 -0.003 0.000 0.901 320 P CB 0.182 31.879 31.700 -0.004 0.000 0.793 321 E N -0.380 119.813 120.200 -0.013 0.000 2.035 321 E HA -0.199 4.151 4.350 0.000 0.000 0.204 321 E C 2.158 178.744 176.600 -0.022 0.000 1.025 321 E CA 1.050 57.440 56.400 -0.018 0.000 0.835 321 E CB -1.141 28.546 29.700 -0.022 0.000 0.764 321 E HN 0.028 nan 8.360 nan 0.000 0.457 322 L N 1.290 122.495 121.223 -0.031 0.000 1.997 322 L HA -0.288 4.052 4.340 0.000 0.000 0.216 322 L C 2.178 179.037 176.870 -0.019 0.000 1.074 322 L CA 1.893 56.709 54.840 -0.040 0.000 0.763 322 L CB -1.185 40.847 42.059 -0.045 0.000 0.890 322 L HN 0.303 nan 8.230 nan 0.000 0.434 323 Q N -1.015 118.783 119.800 -0.004 0.000 2.290 323 Q HA -0.217 4.123 4.340 0.000 0.000 0.211 323 Q C 1.620 177.626 176.000 0.010 0.000 0.991 323 Q CA 1.692 57.503 55.803 0.012 0.000 0.893 323 Q CB -0.343 28.404 28.738 0.015 0.000 0.913 323 Q HN 0.694 nan 8.270 nan 0.000 0.428 324 G N -1.195 107.607 108.800 0.003 0.000 3.126 324 G HA2 -0.009 3.951 3.960 0.000 0.000 0.224 324 G HA3 -0.009 3.951 3.960 0.000 0.000 0.224 324 G C 1.183 176.089 174.900 0.009 0.000 1.142 324 G CA -0.251 44.852 45.100 0.006 0.000 0.759 324 G HN 0.011 nan 8.290 nan 0.000 0.550 325 R N -0.299 120.204 120.500 0.005 0.000 2.437 325 R HA 0.321 4.661 4.340 0.000 0.000 0.257 325 R C 0.210 176.525 176.300 0.026 0.000 0.927 325 R CA -0.135 55.972 56.100 0.011 0.000 1.078 325 R CB 0.200 30.491 30.300 -0.015 0.000 1.161 325 R HN 0.271 nan 8.270 nan 0.000 0.529 326 L N 2.702 123.939 121.223 0.022 0.000 2.828 326 L HA 0.260 4.600 4.340 0.000 0.000 0.233 326 L C -1.379 175.512 176.870 0.035 0.000 1.250 326 L CA -1.176 53.686 54.840 0.036 0.000 1.125 326 L CB 1.139 43.216 42.059 0.030 0.000 1.432 326 L HN -0.158 nan 8.230 nan 0.000 0.444 327 P HA -0.196 nan 4.420 nan 0.000 0.214 327 P C 0.664 177.984 177.300 0.032 0.000 1.163 327 P CA 1.337 64.458 63.100 0.035 0.000 0.889 327 P CB 0.392 32.119 31.700 0.045 0.000 0.790 328 I N 0.809 121.405 120.570 0.043 0.000 2.352 328 I HA 0.141 4.311 4.170 0.000 0.000 0.290 328 I C 0.886 177.021 176.117 0.030 0.000 1.036 328 I CA -0.339 60.983 61.300 0.038 0.000 1.336 328 I CB 0.410 38.441 38.000 0.051 0.000 1.407 328 I HN -0.168 nan 8.210 nan 0.000 0.497 329 R N 5.946 126.453 120.500 0.011 0.000 2.589 329 R HA 0.760 5.100 4.340 0.000 0.000 0.293 329 R C -0.963 175.331 176.300 -0.011 0.000 0.963 329 R CA -0.785 55.309 56.100 -0.010 0.000 0.905 329 R CB 2.183 32.467 30.300 -0.028 0.000 1.144 329 R HN 0.512 nan 8.270 nan 0.000 0.459 330 V N -1.714 118.188 119.914 -0.019 0.000 3.012 330 V HA 0.571 4.691 4.120 0.000 0.000 0.307 330 V C -0.288 175.789 176.094 -0.029 0.000 1.166 330 V CA -1.028 61.263 62.300 -0.014 0.000 0.974 330 V CB 2.682 34.511 31.823 0.010 0.000 1.040 330 V HN 0.634 nan 8.190 nan 0.000 0.428 331 E N 1.722 121.907 120.200 -0.025 0.000 2.232 331 E HA 0.790 5.140 4.350 0.000 0.000 0.265 331 E C -1.533 175.065 176.600 -0.003 0.000 1.001 331 E CA -0.793 55.591 56.400 -0.027 0.000 0.870 331 E CB 2.208 31.890 29.700 -0.031 0.000 1.175 331 E HN 0.608 nan 8.360 nan 0.000 0.407 332 L N 0.975 122.202 121.223 0.007 0.000 2.303 332 L HA 0.386 4.726 4.340 0.000 0.000 0.256 332 L C -1.165 175.717 176.870 0.020 0.000 1.034 332 L CA -0.708 54.144 54.840 0.020 0.000 0.832 332 L CB 1.938 44.020 42.059 0.039 0.000 1.403 332 L HN 0.419 nan 8.230 nan 0.000 0.419 333 Q N 0.172 119.986 119.800 0.023 0.000 2.379 333 Q HA 0.800 5.140 4.340 0.000 0.000 0.278 333 Q C -1.011 175.005 176.000 0.027 0.000 1.068 333 Q CA -0.679 55.136 55.803 0.020 0.000 0.816 333 Q CB 1.909 30.651 28.738 0.007 0.000 1.387 333 Q HN 0.693 nan 8.270 nan 0.000 0.413 334 A N 1.941 124.781 122.820 0.034 0.000 2.440 334 A HA 0.486 4.806 4.320 0.000 0.000 0.251 334 A C -0.530 177.063 177.584 0.015 0.000 1.089 334 A CA -0.379 51.686 52.037 0.047 0.000 0.779 334 A CB -0.135 18.908 19.000 0.070 0.000 1.022 334 A HN 0.569 nan 8.150 nan 0.000 0.492 335 L N 1.695 122.926 121.223 0.013 0.000 2.483 335 L HA 0.275 4.615 4.340 0.000 0.000 0.277 335 L C 1.139 177.874 176.870 -0.224 0.000 1.248 335 L CA 0.691 55.493 54.840 -0.064 0.000 0.825 335 L CB -0.425 41.644 42.059 0.017 0.000 1.096 335 L HN 0.736 nan 8.230 nan 0.000 0.512 336 T N -2.485 111.876 114.554 -0.322 0.000 2.945 336 T HA 0.370 4.720 4.350 0.000 0.000 0.286 336 T C 1.349 175.598 174.700 -0.751 0.000 1.025 336 T CA -0.082 61.729 62.100 -0.481 0.000 1.039 336 T CB 1.200 69.863 68.868 -0.342 0.000 1.068 336 T HN 0.771 nan 8.240 nan 0.000 0.497 337 T N 1.407 115.454 114.554 -0.846 0.000 2.719 337 T HA -0.326 4.024 4.350 0.000 0.000 0.254 337 T C 2.048 176.583 174.700 -0.275 0.000 1.106 337 T CA 2.376 64.136 62.100 -0.567 0.000 1.146 337 T CB -1.583 66.924 68.868 -0.603 0.000 0.839 337 T HN 0.719 nan 8.240 nan 0.000 0.473 338 S N 2.559 118.102 115.700 -0.262 0.000 2.336 338 S HA -0.138 4.332 4.470 0.000 0.000 0.214 338 S C 1.738 176.285 174.600 -0.088 0.000 1.032 338 S CA 1.193 59.310 58.200 -0.139 0.000 1.001 338 S CB -0.888 62.229 63.200 -0.138 0.000 0.953 338 S HN 0.484 nan 8.310 nan 0.000 0.430 339 D N 1.262 121.584 120.400 -0.130 0.000 2.263 339 D HA -0.143 4.497 4.640 0.000 0.000 0.193 339 D C 1.481 177.832 176.300 0.085 0.000 1.013 339 D CA 1.211 55.179 54.000 -0.053 0.000 0.892 339 D CB -0.451 40.295 40.800 -0.091 0.000 0.909 339 D HN 0.284 nan 8.370 nan 0.000 0.449 340 F N 0.856 120.778 119.950 -0.047 0.000 2.039 340 F HA -0.032 4.495 4.527 0.000 0.000 0.294 340 F C 2.447 178.203 175.800 -0.072 0.000 1.130 340 F CA 0.654 58.625 58.000 -0.048 0.000 1.189 340 F CB -1.180 37.798 39.000 -0.036 0.000 0.983 340 F HN 0.006 nan 8.300 nan 0.000 0.471 341 E N 0.042 120.360 120.200 0.196 0.000 2.181 341 E HA -0.329 4.021 4.350 0.000 0.000 0.225 341 E C 2.245 178.855 176.600 0.018 0.000 1.073 341 E CA 2.445 58.875 56.400 0.051 0.000 0.916 341 E CB -0.212 29.495 29.700 0.011 0.000 0.793 341 E HN 0.366 nan 8.360 nan 0.000 0.472 342 R N -0.093 120.423 120.500 0.027 0.000 2.092 342 R HA -0.090 4.250 4.340 0.000 0.000 0.231 342 R C 2.483 178.790 176.300 0.011 0.000 1.119 342 R CA 1.196 57.301 56.100 0.009 0.000 0.970 342 R CB -0.371 29.931 30.300 0.004 0.000 0.864 342 R HN 0.296 nan 8.270 nan 0.000 0.440 343 I N 1.159 121.751 120.570 0.037 0.000 2.361 343 I HA -0.254 3.916 4.170 0.000 0.000 0.251 343 I C 2.254 178.337 176.117 -0.056 0.000 1.133 343 I CA 1.138 62.444 61.300 0.010 0.000 1.413 343 I CB -0.261 37.764 38.000 0.042 0.000 1.073 343 I HN 0.126 nan 8.210 nan 0.000 0.424 344 L N 0.229 121.405 121.223 -0.079 0.000 2.191 344 L HA -0.206 4.134 4.340 0.000 0.000 0.212 344 L C 2.433 179.222 176.870 -0.134 0.000 1.103 344 L CA 1.984 56.727 54.840 -0.162 0.000 0.769 344 L CB -0.470 41.465 42.059 -0.206 0.000 0.908 344 L HN 0.520 nan 8.230 nan 0.000 0.438 345 T N -6.382 108.130 114.554 -0.070 0.000 3.176 345 T HA 0.031 4.381 4.350 0.000 0.000 0.259 345 T C 1.449 176.147 174.700 -0.003 0.000 0.978 345 T CA -0.268 61.810 62.100 -0.037 0.000 1.050 345 T CB -0.170 68.681 68.868 -0.029 0.000 1.136 345 T HN 0.132 nan 8.240 nan 0.000 0.465 346 E N 2.572 122.772 120.200 -0.001 0.000 2.333 346 E HA 0.038 4.388 4.350 0.000 0.000 0.198 346 E C -1.513 175.099 176.600 0.021 0.000 1.007 346 E CA 0.214 56.619 56.400 0.008 0.000 0.845 346 E CB -1.154 28.547 29.700 0.001 0.000 0.766 346 E HN 0.549 nan 8.360 nan 0.000 0.507 347 P HA -0.084 nan 4.420 nan 0.000 0.265 347 P C 0.155 177.495 177.300 0.068 0.000 1.193 347 P CA 0.377 63.512 63.100 0.059 0.000 0.765 347 P CB 0.494 32.218 31.700 0.041 0.000 0.823 348 N N 2.854 121.622 118.700 0.112 0.000 2.331 348 N HA -0.119 4.621 4.740 0.000 0.000 0.180 348 N C 1.159 176.704 175.510 0.058 0.000 1.019 348 N CA 1.145 54.250 53.050 0.091 0.000 0.881 348 N CB -0.892 37.673 38.487 0.130 0.000 0.972 348 N HN 0.382 nan 8.380 nan 0.000 0.435 349 A N 0.095 122.942 122.820 0.044 0.000 2.278 349 A HA 0.177 4.497 4.320 0.000 0.000 0.212 349 A C 0.776 178.387 177.584 0.046 0.000 1.213 349 A CA -0.082 51.971 52.037 0.026 0.000 0.840 349 A CB -0.709 18.289 19.000 -0.004 0.000 0.866 349 A HN 0.338 nan 8.150 nan 0.000 0.489 350 S N -0.421 115.306 115.700 0.045 0.000 3.188 350 S HA -0.163 4.307 4.470 0.000 0.000 0.386 350 S C 1.366 175.994 174.600 0.047 0.000 1.172 350 S CA 0.587 58.807 58.200 0.033 0.000 0.925 350 S CB -0.375 62.844 63.200 0.033 0.000 0.620 350 S HN 0.392 nan 8.310 nan 0.000 0.450 351 I N 3.936 124.505 120.570 -0.002 0.000 2.043 351 I HA -0.296 3.874 4.170 0.000 0.000 0.223 351 I C 2.753 178.936 176.117 0.110 0.000 1.026 351 I CA 1.906 63.217 61.300 0.017 0.000 1.326 351 I CB -1.515 36.391 38.000 -0.157 0.000 1.060 351 I HN 1.032 nan 8.210 nan 0.000 0.386 352 T N -0.513 114.017 114.554 -0.039 0.000 2.908 352 T HA -0.321 4.029 4.350 0.000 0.000 0.242 352 T C 1.538 176.486 174.700 0.414 0.000 1.094 352 T CA 2.500 64.610 62.100 0.018 0.000 1.140 352 T CB -1.656 67.028 68.868 -0.306 0.000 0.807 352 T HN 0.217 nan 8.240 nan 0.000 0.500 353 V N 2.057 122.120 119.914 0.248 0.000 2.302 353 V HA -0.146 3.974 4.120 0.000 0.000 0.243 353 V C 3.016 179.237 176.094 0.211 0.000 1.036 353 V CA 1.942 64.376 62.300 0.223 0.000 1.020 353 V CB -0.877 31.027 31.823 0.134 0.000 0.657 353 V HN 0.532 nan 8.190 nan 0.000 0.453 354 Q N -0.697 119.213 119.800 0.184 0.000 2.167 354 Q HA -0.336 4.004 4.340 0.000 0.000 0.218 354 Q C 2.102 178.172 176.000 0.115 0.000 1.033 354 Q CA 2.874 58.764 55.803 0.146 0.000 0.918 354 Q CB -0.692 28.166 28.738 0.200 0.000 1.019 354 Q HN 0.675 nan 8.270 nan 0.000 0.417 355 Y N 0.550 120.942 120.300 0.155 0.000 2.044 355 Y HA -0.241 4.309 4.550 0.000 0.000 0.264 355 Y C 2.562 178.525 175.900 0.104 0.000 1.111 355 Y CA 1.656 59.855 58.100 0.165 0.000 1.088 355 Y CB -0.711 37.919 38.460 0.284 0.000 0.981 355 Y HN 0.062 nan 8.280 nan 0.000 0.478 356 K N -0.249 120.306 120.400 0.259 0.000 1.974 356 K HA -0.382 3.939 4.320 0.000 0.000 0.233 356 K C 2.210 178.847 176.600 0.061 0.000 1.017 356 K CA 2.231 58.584 56.287 0.110 0.000 1.030 356 K CB -0.939 31.629 32.500 0.114 0.000 0.728 356 K HN 0.377 nan 8.250 nan 0.000 0.455 357 A N 0.987 123.842 122.820 0.058 0.000 1.948 357 A HA -0.203 4.117 4.320 0.000 0.000 0.220 357 A C 2.182 179.758 177.584 -0.013 0.000 1.177 357 A CA 1.600 53.649 52.037 0.020 0.000 0.636 357 A CB -0.659 18.355 19.000 0.024 0.000 0.815 357 A HN 0.372 nan 8.150 nan 0.000 0.449 358 L N -2.007 119.187 121.223 -0.049 0.000 1.976 358 L HA -0.200 4.140 4.340 0.000 0.000 0.209 358 L C 2.736 179.557 176.870 -0.082 0.000 1.071 358 L CA 2.071 56.849 54.840 -0.103 0.000 0.746 358 L CB -0.363 41.549 42.059 -0.245 0.000 0.890 358 L HN 0.390 nan 8.230 nan 0.000 0.432 359 M N -0.237 119.317 119.600 -0.077 0.000 2.106 359 M HA -0.207 4.273 4.480 0.000 0.000 0.259 359 M C 2.273 178.567 176.300 -0.010 0.000 1.068 359 M CA 2.079 57.366 55.300 -0.022 0.000 1.100 359 M CB -0.875 31.746 32.600 0.035 0.000 1.351 359 M HN 0.316 nan 8.290 nan 0.000 0.404 360 A N -1.859 120.957 122.820 -0.008 0.000 1.883 360 A HA -0.226 4.094 4.320 0.000 0.000 0.217 360 A C 2.266 179.845 177.584 -0.009 0.000 1.186 360 A CA 2.390 54.423 52.037 -0.007 0.000 0.624 360 A CB -1.520 17.479 19.000 -0.003 0.000 0.822 360 A HN 0.496 nan 8.150 nan 0.000 0.444 361 T N -0.574 113.972 114.554 -0.012 0.000 2.946 361 T HA -0.143 4.207 4.350 0.000 0.000 0.270 361 T C 1.393 176.088 174.700 -0.009 0.000 1.129 361 T CA 1.710 63.803 62.100 -0.012 0.000 1.103 361 T CB -0.364 68.494 68.868 -0.017 0.000 0.839 361 T HN 0.527 nan 8.240 nan 0.000 0.544 362 E N -0.644 119.551 120.200 -0.007 0.000 2.472 362 E HA 0.232 4.582 4.350 0.000 0.000 0.196 362 E C 1.368 177.964 176.600 -0.007 0.000 1.033 362 E CA 0.575 56.972 56.400 -0.004 0.000 0.886 362 E CB 0.628 30.329 29.700 0.001 0.000 0.944 362 E HN 0.530 nan 8.360 nan 0.000 0.492 363 G N 0.890 109.685 108.800 -0.009 0.000 2.151 363 G HA2 -0.188 3.772 3.960 0.000 0.000 0.156 363 G HA3 -0.188 3.772 3.960 0.000 0.000 0.156 363 G C -0.097 174.794 174.900 -0.014 0.000 1.017 363 G CA 0.019 45.112 45.100 -0.011 0.000 0.686 363 G HN 0.056 nan 8.290 nan 0.000 0.503 364 V N 0.589 120.495 119.914 -0.013 0.000 2.409 364 V HA 0.542 4.662 4.120 0.000 0.000 0.290 364 V C 0.326 176.407 176.094 -0.022 0.000 1.017 364 V CA -1.264 61.025 62.300 -0.018 0.000 0.841 364 V CB 1.512 33.326 31.823 -0.014 0.000 1.003 364 V HN 0.433 nan 8.190 nan 0.000 0.426 365 N N 4.543 123.226 118.700 -0.028 0.000 2.492 365 N HA 0.384 5.124 4.740 0.000 0.000 0.260 365 N C -0.835 174.640 175.510 -0.058 0.000 1.215 365 N CA 0.288 53.318 53.050 -0.034 0.000 0.923 365 N CB 0.592 39.060 38.487 -0.033 0.000 1.092 365 N HN 0.671 nan 8.380 nan 0.000 0.448 366 I N 0.948 121.471 120.570 -0.079 0.000 2.689 366 I HA 0.336 4.506 4.170 0.000 0.000 0.299 366 I C -0.482 175.516 176.117 -0.197 0.000 1.059 366 I CA -0.812 60.392 61.300 -0.160 0.000 1.055 366 I CB 2.118 40.003 38.000 -0.191 0.000 1.243 366 I HN 0.627 nan 8.210 nan 0.000 0.425 367 E N 5.379 125.429 120.200 -0.251 0.000 2.278 367 E HA 0.420 4.770 4.350 0.000 0.000 0.272 367 E C -1.954 174.537 176.600 -0.181 0.000 0.890 367 E CA -0.617 55.679 56.400 -0.174 0.000 0.770 367 E CB 1.763 31.429 29.700 -0.057 0.000 1.212 367 E HN 0.363 nan 8.360 nan 0.000 0.415 368 F N 2.483 122.456 119.950 0.038 0.000 2.405 368 F HA 0.236 4.763 4.527 0.000 0.000 0.355 368 F C 0.897 176.712 175.800 0.024 0.000 1.121 368 F CA -0.468 57.553 58.000 0.034 0.000 1.112 368 F CB 1.709 40.723 39.000 0.024 0.000 1.126 368 F HN 0.411 nan 8.300 nan 0.000 0.481 369 T N 0.216 114.894 114.554 0.206 0.000 2.748 369 T HA -0.010 4.340 4.350 0.000 0.000 0.304 369 T C 0.810 175.575 174.700 0.108 0.000 1.041 369 T CA -0.763 61.409 62.100 0.120 0.000 1.033 369 T CB 0.681 69.600 68.868 0.086 0.000 0.995 369 T HN 0.448 nan 8.240 nan 0.000 0.536 370 D N 0.408 120.847 120.400 0.066 0.000 2.158 370 D HA -0.075 4.565 4.640 0.000 0.000 0.197 370 D C 1.940 178.261 176.300 0.035 0.000 0.995 370 D CA 1.211 55.236 54.000 0.041 0.000 0.846 370 D CB -0.360 40.455 40.800 0.024 0.000 0.941 370 D HN 0.468 nan 8.370 nan 0.000 0.456 371 S N -1.212 114.515 115.700 0.044 0.000 2.575 371 S HA 0.206 4.676 4.470 0.000 0.000 0.215 371 S C 1.594 176.221 174.600 0.044 0.000 0.966 371 S CA 0.388 58.609 58.200 0.035 0.000 0.911 371 S CB 0.400 63.619 63.200 0.032 0.000 0.780 371 S HN 0.376 nan 8.310 nan 0.000 0.514 372 G N 1.044 109.884 108.800 0.066 0.000 2.742 372 G HA2 0.108 4.068 3.960 0.000 0.000 0.204 372 G HA3 0.108 4.068 3.960 0.000 0.000 0.204 372 G C 1.165 176.081 174.900 0.027 0.000 1.126 372 G CA -0.062 45.081 45.100 0.071 0.000 0.829 372 G HN 0.468 nan 8.290 nan 0.000 0.574 373 I N 0.891 121.467 120.570 0.010 0.000 2.290 373 I HA -0.266 3.904 4.170 0.000 0.000 0.253 373 I C 2.718 178.814 176.117 -0.035 0.000 1.112 373 I CA 1.252 62.507 61.300 -0.075 0.000 1.377 373 I CB -0.112 37.837 38.000 -0.085 0.000 1.060 373 I HN 0.105 nan 8.210 nan 0.000 0.428 374 K N 1.103 121.499 120.400 -0.005 0.000 1.965 374 K HA -0.173 4.147 4.320 0.000 0.000 0.218 374 K C 2.303 178.909 176.600 0.010 0.000 1.048 374 K CA 1.613 57.901 56.287 0.001 0.000 0.960 374 K CB -0.149 32.352 32.500 0.003 0.000 0.732 374 K HN 0.236 nan 8.250 nan 0.000 0.444 375 R N 0.559 121.067 120.500 0.013 0.000 2.120 375 R HA -0.107 4.233 4.340 0.000 0.000 0.234 375 R C 2.409 178.717 176.300 0.013 0.000 1.123 375 R CA 1.092 57.204 56.100 0.020 0.000 0.975 375 R CB -0.557 29.751 30.300 0.014 0.000 0.866 375 R HN 0.320 nan 8.270 nan 0.000 0.446 376 I N 1.200 121.758 120.570 -0.020 0.000 2.077 376 I HA -0.393 3.777 4.170 0.000 0.000 0.231 376 I C 2.710 178.814 176.117 -0.021 0.000 1.011 376 I CA 1.700 62.962 61.300 -0.064 0.000 1.304 376 I CB -0.828 37.086 38.000 -0.144 0.000 1.019 376 I HN 0.168 nan 8.210 nan 0.000 0.388 377 A N 0.392 123.222 122.820 0.016 0.000 1.894 377 A HA -0.353 3.967 4.320 0.000 0.000 0.220 377 A C 2.184 179.930 177.584 0.271 0.000 1.237 377 A CA 2.601 54.757 52.037 0.198 0.000 0.660 377 A CB -1.142 17.996 19.000 0.231 0.000 0.835 377 A HN 0.594 nan 8.150 nan 0.000 0.461 378 E N -0.790 119.505 120.200 0.157 0.000 2.108 378 E HA -0.299 4.051 4.350 0.000 0.000 0.203 378 E C 2.353 179.092 176.600 0.232 0.000 1.022 378 E CA 1.401 57.900 56.400 0.166 0.000 0.823 378 E CB -0.399 29.354 29.700 0.087 0.000 0.744 378 E HN 0.685 nan 8.360 nan 0.000 0.456 379 A N 1.448 124.357 122.820 0.149 0.000 1.855 379 A HA -0.086 4.234 4.320 0.000 0.000 0.215 379 A C 2.465 180.142 177.584 0.154 0.000 1.191 379 A CA 1.862 53.970 52.037 0.119 0.000 0.613 379 A CB -0.782 18.246 19.000 0.047 0.000 0.829 379 A HN 0.309 nan 8.150 nan 0.000 0.442 380 A N -1.669 121.241 122.820 0.150 0.000 1.917 380 A HA -0.242 4.078 4.320 0.000 0.000 0.219 380 A C 2.002 179.774 177.584 0.314 0.000 1.182 380 A CA 1.838 53.951 52.037 0.128 0.000 0.633 380 A CB -0.945 18.018 19.000 -0.062 0.000 0.819 380 A HN 0.861 nan 8.150 nan 0.000 0.448 381 W N 0.079 121.548 121.300 0.282 0.000 2.379 381 W HA -0.132 4.528 4.660 0.000 0.000 0.307 381 W C 2.364 178.945 176.519 0.103 0.000 1.200 381 W CA 1.822 59.300 57.345 0.221 0.000 1.297 381 W CB -0.201 29.326 29.460 0.111 0.000 1.140 381 W HN 0.310 nan 8.180 nan 0.000 0.507 382 Q N 0.234 120.170 119.800 0.226 0.000 2.135 382 Q HA -0.161 4.179 4.340 0.000 0.000 0.204 382 Q C 2.172 178.114 176.000 -0.097 0.000 0.981 382 Q CA 1.874 57.670 55.803 -0.011 0.000 0.856 382 Q CB -0.944 27.859 28.738 0.108 0.000 0.902 382 Q HN 0.289 nan 8.270 nan 0.000 0.425 383 V N 1.402 121.303 119.914 -0.022 0.000 2.358 383 V HA -0.217 3.903 4.120 0.000 0.000 0.246 383 V C 1.882 177.924 176.094 -0.087 0.000 1.047 383 V CA 1.655 63.929 62.300 -0.042 0.000 1.035 383 V CB -0.522 31.295 31.823 -0.009 0.000 0.658 383 V HN 0.327 nan 8.190 nan 0.000 0.452 384 N N -0.002 118.647 118.700 -0.085 0.000 2.272 384 N HA -0.147 4.593 4.740 0.000 0.000 0.185 384 N C 1.725 177.119 175.510 -0.193 0.000 1.014 384 N CA 0.941 53.934 53.050 -0.094 0.000 0.870 384 N CB -0.151 38.335 38.487 -0.002 0.000 0.975 384 N HN 0.492 nan 8.380 nan 0.000 0.433 385 E N -0.641 119.355 120.200 -0.340 0.000 2.489 385 E HA 0.045 4.395 4.350 0.000 0.000 0.193 385 E C 0.891 177.352 176.600 -0.231 0.000 1.057 385 E CA 0.179 56.351 56.400 -0.380 0.000 0.866 385 E CB 0.306 29.588 29.700 -0.697 0.000 0.916 385 E HN 0.450 nan 8.360 nan 0.000 0.500 386 S N -1.245 114.357 115.700 -0.162 0.000 2.731 386 S HA -0.022 4.448 4.470 0.000 0.000 0.244 386 S C 1.889 176.441 174.600 -0.080 0.000 1.084 386 S CA 0.451 58.586 58.200 -0.108 0.000 0.877 386 S CB 0.121 63.270 63.200 -0.086 0.000 0.798 386 S HN 0.154 nan 8.310 nan 0.000 0.496 387 T N 1.751 116.260 114.554 -0.074 0.000 3.306 387 T HA 0.340 4.690 4.350 0.000 0.000 0.187 387 T C 0.200 174.861 174.700 -0.064 0.000 0.759 387 T CA 0.216 62.277 62.100 -0.065 0.000 2.541 387 T CB -0.504 68.328 68.868 -0.060 0.000 1.975 387 T HN 0.501 nan 8.240 nan 0.000 0.370 388 E N 0.976 121.142 120.200 -0.056 0.000 2.416 388 E HA 0.418 4.768 4.350 0.000 0.000 0.273 388 E C -1.544 175.034 176.600 -0.036 0.000 0.935 388 E CA -0.950 55.422 56.400 -0.047 0.000 0.784 388 E CB 1.478 31.157 29.700 -0.034 0.000 1.301 388 E HN 0.546 nan 8.360 nan 0.000 0.454 389 N N 0.853 119.538 118.700 -0.025 0.000 2.422 389 N HA 0.309 5.049 4.740 0.000 0.000 0.266 389 N C -0.038 175.490 175.510 0.030 0.000 1.007 389 N CA -0.244 52.805 53.050 -0.001 0.000 0.941 389 N CB 0.591 39.075 38.487 -0.006 0.000 1.115 389 N HN 0.487 nan 8.380 nan 0.000 0.492 390 I N 2.343 122.940 120.570 0.045 0.000 4.018 390 I HA 0.360 4.531 4.170 0.000 0.000 0.337 390 I C 1.102 177.268 176.117 0.082 0.000 1.327 390 I CA 0.086 61.416 61.300 0.052 0.000 1.100 390 I CB -0.463 37.559 38.000 0.037 0.000 1.025 390 I HN 0.804 nan 8.210 nan 0.000 0.396 391 G N 1.041 109.912 108.800 0.119 0.000 2.610 391 G HA2 -0.143 3.817 3.960 0.000 0.000 0.304 391 G HA3 -0.143 3.817 3.960 0.000 0.000 0.304 391 G C 0.677 175.683 174.900 0.176 0.000 1.309 391 G CA -0.330 44.871 45.100 0.169 0.000 0.906 391 G HN 0.176 nan 8.290 nan 0.000 0.521 392 A N -0.418 122.530 122.820 0.214 0.000 2.236 392 A HA -0.227 4.093 4.320 0.000 0.000 0.223 392 A C 2.377 179.928 177.584 -0.055 0.000 1.173 392 A CA 2.736 54.808 52.037 0.059 0.000 0.676 392 A CB -0.485 18.583 19.000 0.113 0.000 0.808 392 A HN 0.909 nan 8.150 nan 0.000 0.486 393 R N -1.203 119.325 120.500 0.047 0.000 2.082 393 R HA -0.152 4.188 4.340 0.000 0.000 0.234 393 R C 2.416 178.731 176.300 0.025 0.000 1.136 393 R CA 1.806 57.957 56.100 0.085 0.000 0.935 393 R CB -0.304 30.043 30.300 0.079 0.000 0.842 393 R HN 0.557 nan 8.270 nan 0.000 0.430 394 R N 0.355 120.836 120.500 -0.031 0.000 2.178 394 R HA -0.242 4.098 4.340 0.000 0.000 0.257 394 R C 2.056 178.275 176.300 -0.134 0.000 1.163 394 R CA 1.901 57.962 56.100 -0.066 0.000 0.981 394 R CB -0.520 29.746 30.300 -0.057 0.000 0.878 394 R HN 0.130 nan 8.270 nan 0.000 0.454 395 L N -1.260 119.789 121.223 -0.291 0.000 1.978 395 L HA -0.279 4.062 4.340 0.000 0.000 0.218 395 L C 2.164 178.912 176.870 -0.203 0.000 1.075 395 L CA 2.381 57.019 54.840 -0.338 0.000 0.767 395 L CB -0.923 40.845 42.059 -0.485 0.000 0.890 395 L HN 0.314 nan 8.230 nan 0.000 0.434 396 H N -0.925 118.068 119.070 -0.128 0.000 2.337 396 H HA -0.262 4.294 4.556 0.000 0.000 0.288 396 H C 2.420 177.723 175.328 -0.041 0.000 1.117 396 H CA 2.481 58.494 56.048 -0.059 0.000 1.205 396 H CB -0.300 29.448 29.762 -0.023 0.000 1.353 396 H HN 0.606 nan 8.280 nan 0.000 0.480 397 T N -2.254 112.347 114.554 0.077 0.000 2.809 397 T HA -0.072 4.278 4.350 0.000 0.000 0.260 397 T C 2.214 176.918 174.700 0.005 0.000 1.039 397 T CA 1.075 63.202 62.100 0.046 0.000 1.141 397 T CB -0.786 68.104 68.868 0.037 0.000 0.869 397 T HN 0.114 nan 8.240 nan 0.000 0.437 398 V N 1.746 121.638 119.914 -0.036 0.000 2.252 398 V HA -0.126 3.994 4.120 0.000 0.000 0.249 398 V C 2.683 178.736 176.094 -0.068 0.000 1.056 398 V CA 1.861 64.130 62.300 -0.051 0.000 1.022 398 V CB -1.015 30.760 31.823 -0.079 0.000 0.641 398 V HN 0.349 nan 8.190 nan 0.000 0.445 399 L N 0.242 121.393 121.223 -0.120 0.000 1.934 399 L HA -0.241 4.099 4.340 0.000 0.000 0.227 399 L C 2.585 179.386 176.870 -0.114 0.000 1.084 399 L CA 2.502 57.230 54.840 -0.186 0.000 0.790 399 L CB -0.818 41.054 42.059 -0.312 0.000 0.896 399 L HN 0.412 nan 8.230 nan 0.000 0.437 400 E N -0.743 119.446 120.200 -0.018 0.000 2.401 400 E HA -0.287 4.063 4.350 0.000 0.000 0.204 400 E C 2.057 178.719 176.600 0.103 0.000 1.036 400 E CA 1.293 57.778 56.400 0.140 0.000 0.856 400 E CB -0.125 29.707 29.700 0.221 0.000 0.770 400 E HN 0.354 nan 8.360 nan 0.000 0.527 401 R N -0.718 119.808 120.500 0.044 0.000 2.105 401 R HA 0.051 4.391 4.340 0.000 0.000 0.214 401 R C 1.934 178.267 176.300 0.054 0.000 1.091 401 R CA 0.662 56.791 56.100 0.047 0.000 1.007 401 R CB -0.901 29.416 30.300 0.029 0.000 0.912 401 R HN 0.229 nan 8.270 nan 0.000 0.450 402 L N 0.614 121.847 121.223 0.017 0.000 1.997 402 L HA -0.220 4.120 4.340 0.000 0.000 0.227 402 L C 1.873 178.818 176.870 0.124 0.000 1.087 402 L CA 2.168 57.021 54.840 0.022 0.000 0.797 402 L CB -0.898 41.136 42.059 -0.042 0.000 0.902 402 L HN 0.317 nan 8.230 nan 0.000 0.441 403 M N -1.033 118.643 119.600 0.126 0.000 2.446 403 M HA -0.164 4.316 4.480 0.000 0.000 0.263 403 M C 1.921 178.345 176.300 0.207 0.000 1.066 403 M CA 0.909 56.342 55.300 0.221 0.000 1.087 403 M CB -0.787 32.025 32.600 0.353 0.000 1.406 403 M HN 0.223 nan 8.290 nan 0.000 0.459 404 E N 0.480 120.772 120.200 0.152 0.000 2.086 404 E HA -0.225 4.125 4.350 0.000 0.000 0.205 404 E C 1.685 178.380 176.600 0.158 0.000 1.027 404 E CA 1.841 58.318 56.400 0.128 0.000 0.830 404 E CB -0.097 29.645 29.700 0.072 0.000 0.751 404 E HN 0.542 nan 8.360 nan 0.000 0.456 405 E N -0.211 120.053 120.200 0.107 0.000 1.986 405 E HA -0.282 4.068 4.350 0.000 0.000 0.229 405 E C 2.132 178.831 176.600 0.165 0.000 0.997 405 E CA 1.778 58.241 56.400 0.105 0.000 0.894 405 E CB -0.524 29.175 29.700 -0.001 0.000 0.813 405 E HN 0.232 nan 8.360 nan 0.000 0.549 406 I N 0.566 121.254 120.570 0.197 0.000 2.094 406 I HA -0.396 3.774 4.170 0.000 0.000 0.236 406 I C 2.757 178.977 176.117 0.171 0.000 1.016 406 I CA 1.537 62.944 61.300 0.178 0.000 1.294 406 I CB -0.623 37.510 38.000 0.222 0.000 1.006 406 I HN 0.166 nan 8.210 nan 0.000 0.397 407 S N -0.875 114.954 115.700 0.216 0.000 2.407 407 S HA -0.259 4.211 4.470 0.000 0.000 0.235 407 S C 1.847 176.574 174.600 0.212 0.000 1.036 407 S CA 1.687 60.007 58.200 0.201 0.000 1.013 407 S CB -0.366 62.974 63.200 0.234 0.000 0.820 407 S HN 0.441 nan 8.310 nan 0.000 0.476 408 Y N 2.047 122.384 120.300 0.062 0.000 2.159 408 Y HA 0.082 4.633 4.550 0.000 0.000 0.285 408 Y C 1.920 177.837 175.900 0.028 0.000 1.106 408 Y CA 1.190 59.312 58.100 0.037 0.000 1.095 408 Y CB -1.024 37.454 38.460 0.030 0.000 1.015 408 Y HN 0.148 nan 8.280 nan 0.000 0.491 409 D N 0.757 121.107 120.400 -0.085 0.000 2.411 409 D HA -0.094 4.546 4.640 0.000 0.000 0.226 409 D C 2.075 178.319 176.300 -0.094 0.000 0.988 409 D CA 0.881 54.739 54.000 -0.236 0.000 0.938 409 D CB -0.328 40.378 40.800 -0.157 0.000 0.883 409 D HN 0.466 nan 8.370 nan 0.000 0.525 410 A N 0.686 123.503 122.820 -0.005 0.000 1.948 410 A HA -0.213 4.107 4.320 0.000 0.000 0.220 410 A C 2.254 179.833 177.584 -0.008 0.000 1.177 410 A CA 1.877 53.920 52.037 0.011 0.000 0.636 410 A CB -0.491 18.534 19.000 0.042 0.000 0.815 410 A HN 0.298 nan 8.150 nan 0.000 0.449 411 S N -0.137 115.556 115.700 -0.011 0.000 2.595 411 S HA -0.050 4.420 4.470 0.000 0.000 0.235 411 S C 0.780 175.362 174.600 -0.030 0.000 0.974 411 S CA 1.099 59.291 58.200 -0.014 0.000 0.942 411 S CB -0.194 63.005 63.200 -0.002 0.000 0.766 411 S HN 0.578 nan 8.310 nan 0.000 0.536 412 D N 1.729 122.101 120.400 -0.047 0.000 2.338 412 D HA 0.178 4.818 4.640 0.000 0.000 0.224 412 D C 1.553 177.830 176.300 -0.039 0.000 0.967 412 D CA 0.376 54.346 54.000 -0.051 0.000 0.896 412 D CB -0.258 40.496 40.800 -0.076 0.000 1.028 412 D HN 0.319 nan 8.370 nan 0.000 0.493 413 L N 0.854 122.056 121.223 -0.036 0.000 2.700 413 L HA 0.040 4.380 4.340 0.000 0.000 0.240 413 L C 0.439 177.294 176.870 -0.025 0.000 1.162 413 L CA 0.084 54.906 54.840 -0.030 0.000 0.874 413 L CB -0.880 41.162 42.059 -0.027 0.000 1.001 413 L HN -0.200 nan 8.230 nan 0.000 0.447 414 S N 1.371 117.058 115.700 -0.022 0.000 4.212 414 S HA -0.081 4.389 4.470 0.000 0.000 0.377 414 S C 1.415 176.004 174.600 -0.019 0.000 0.564 414 S CA 0.836 59.025 58.200 -0.018 0.000 1.469 414 S CB -0.689 62.500 63.200 -0.018 0.000 1.665 414 S HN 0.866 nan 8.310 nan 0.000 0.397 415 G N 2.936 111.725 108.800 -0.018 0.000 3.909 415 G HA2 -0.321 3.639 3.960 0.000 0.000 0.218 415 G HA3 -0.321 3.639 3.960 0.000 0.000 0.218 415 G C 0.084 174.970 174.900 -0.024 0.000 1.404 415 G CA 0.263 45.352 45.100 -0.019 0.000 0.905 415 G HN 0.685 nan 8.290 nan 0.000 0.589 416 Q N 1.976 121.760 119.800 -0.027 0.000 2.492 416 Q HA 0.060 4.400 4.340 0.000 0.000 0.366 416 Q C 0.332 176.310 176.000 -0.037 0.000 1.172 416 Q CA 1.392 57.175 55.803 -0.033 0.000 1.089 416 Q CB 0.124 28.840 28.738 -0.035 0.000 1.174 416 Q HN 0.821 nan 8.270 nan 0.000 0.421 417 N N 2.741 121.415 118.700 -0.044 0.000 2.272 417 N HA 0.584 5.324 4.740 0.000 0.000 0.305 417 N C -1.264 174.201 175.510 -0.074 0.000 1.103 417 N CA -0.508 52.510 53.050 -0.053 0.000 0.791 417 N CB 1.258 39.718 38.487 -0.046 0.000 1.356 417 N HN 0.450 nan 8.380 nan 0.000 0.486 418 I N -0.016 120.499 120.570 -0.092 0.000 2.828 418 I HA 0.293 4.463 4.170 0.000 0.000 0.302 418 I C -0.266 175.761 176.117 -0.150 0.000 1.101 418 I CA -0.817 60.403 61.300 -0.132 0.000 1.031 418 I CB 2.563 40.470 38.000 -0.156 0.000 1.231 418 I HN 0.430 nan 8.210 nan 0.000 0.427 419 T N 5.712 120.162 114.554 -0.173 0.000 2.821 419 T HA 0.585 4.935 4.350 0.000 0.000 0.307 419 T C -0.460 174.153 174.700 -0.145 0.000 1.034 419 T CA -0.200 61.824 62.100 -0.126 0.000 0.953 419 T CB -0.087 68.718 68.868 -0.105 0.000 0.968 419 T HN 0.223 nan 8.240 nan 0.000 0.462 420 I N 5.676 126.211 120.570 -0.057 0.000 2.355 420 I HA 0.486 4.656 4.170 0.000 0.000 0.288 420 I C -0.430 175.810 176.117 0.205 0.000 0.999 420 I CA -0.650 60.737 61.300 0.145 0.000 1.163 420 I CB 1.171 39.257 38.000 0.143 0.000 1.316 420 I HN 0.583 nan 8.210 nan 0.000 0.454 421 D N 5.444 125.985 120.400 0.235 0.000 2.623 421 D HA 0.327 4.967 4.640 0.000 0.000 0.241 421 D C 0.476 176.858 176.300 0.136 0.000 1.241 421 D CA -0.342 53.752 54.000 0.156 0.000 0.788 421 D CB 1.599 42.454 40.800 0.091 0.000 1.413 421 D HN 0.439 nan 8.370 nan 0.000 0.429 422 A N 1.941 124.812 122.820 0.084 0.000 1.879 422 A HA -0.371 3.949 4.320 0.000 0.000 0.234 422 A C 1.559 179.174 177.584 0.051 0.000 1.742 422 A CA 2.916 54.984 52.037 0.052 0.000 0.775 422 A CB -1.415 17.609 19.000 0.039 0.000 0.849 422 A HN 0.744 nan 8.150 nan 0.000 0.487 423 D N -2.280 118.157 120.400 0.061 0.000 2.172 423 D HA -0.183 4.457 4.640 0.000 0.000 0.196 423 D C 1.575 177.936 176.300 0.102 0.000 0.999 423 D CA 1.581 55.620 54.000 0.065 0.000 0.856 423 D CB -0.357 40.479 40.800 0.060 0.000 0.934 423 D HN 0.724 nan 8.370 nan 0.000 0.453 424 Y N 0.623 120.889 120.300 -0.057 0.000 2.079 424 Y HA -0.284 4.266 4.550 0.000 0.000 0.267 424 Y C 2.407 178.155 175.900 -0.254 0.000 1.104 424 Y CA 0.958 58.978 58.100 -0.134 0.000 1.086 424 Y CB -0.519 37.880 38.460 -0.101 0.000 0.989 424 Y HN -0.230 nan 8.280 nan 0.000 0.477 425 V N 0.283 120.040 119.914 -0.263 0.000 2.282 425 V HA -0.544 3.576 4.120 0.000 0.000 0.253 425 V C 2.323 178.245 176.094 -0.287 0.000 1.048 425 V CA 2.638 64.751 62.300 -0.312 0.000 1.095 425 V CB -1.211 30.551 31.823 -0.101 0.000 0.742 425 V HN 0.610 nan 8.190 nan 0.000 0.483 426 S N -1.835 113.791 115.700 -0.123 0.000 2.440 426 S HA -0.241 4.229 4.470 0.000 0.000 0.238 426 S C 1.840 176.418 174.600 -0.036 0.000 1.010 426 S CA 1.821 59.987 58.200 -0.056 0.000 0.972 426 S CB -0.329 62.866 63.200 -0.010 0.000 0.774 426 S HN 0.551 nan 8.310 nan 0.000 0.501 427 K N 0.466 120.830 120.400 -0.060 0.000 2.031 427 K HA -0.061 4.259 4.320 0.000 0.000 0.205 427 K C 1.125 177.806 176.600 0.134 0.000 1.049 427 K CA 1.102 57.423 56.287 0.056 0.000 0.939 427 K CB -0.036 32.555 32.500 0.151 0.000 0.717 427 K HN 0.468 nan 8.250 nan 0.000 0.438 428 H N -0.514 118.507 119.070 -0.081 0.000 2.538 428 H HA 0.145 4.701 4.556 0.000 0.000 0.286 428 H C 0.711 175.997 175.328 -0.070 0.000 1.035 428 H CA 0.162 56.160 56.048 -0.083 0.000 1.169 428 H CB 0.054 29.742 29.762 -0.124 0.000 1.417 428 H HN 0.111 nan 8.280 nan 0.000 0.567 429 L N -0.495 120.724 121.223 -0.008 0.000 3.327 429 L HA 0.108 4.448 4.340 0.000 0.000 0.168 429 L C 1.544 178.422 176.870 0.013 0.000 1.196 429 L CA 0.187 55.026 54.840 -0.003 0.000 0.848 429 L CB -0.179 41.858 42.059 -0.038 0.000 1.459 429 L HN -0.124 nan 8.230 nan 0.000 0.574 430 D N 1.152 121.557 120.400 0.008 0.000 3.818 430 D HA -0.307 4.333 4.640 0.000 0.000 0.506 430 D C 0.877 177.192 176.300 0.025 0.000 1.227 430 D CA 2.235 56.247 54.000 0.020 0.000 1.422 430 D CB -0.700 40.113 40.800 0.020 0.000 0.651 430 D HN 0.374 nan 8.370 nan 0.000 0.626 431 A N -0.099 122.738 122.820 0.029 0.000 2.666 431 A HA 0.462 4.782 4.320 0.000 0.000 0.312 431 A C 0.476 178.079 177.584 0.032 0.000 1.471 431 A CA -0.078 51.977 52.037 0.029 0.000 1.134 431 A CB 0.136 19.154 19.000 0.029 0.000 1.129 431 A HN 0.332 nan 8.150 nan 0.000 0.539 432 L N 2.659 123.901 121.223 0.031 0.000 1.362 432 L HA -0.052 4.288 4.340 0.000 0.000 0.040 432 L C 2.143 179.033 176.870 0.033 0.000 1.676 432 L CA 1.386 56.248 54.840 0.035 0.000 1.019 432 L CB -0.672 41.407 42.059 0.034 0.000 1.909 432 L HN 0.751 nan 8.230 nan 0.000 0.404 433 V N 1.629 121.559 119.914 0.027 0.000 2.352 433 V HA -0.365 3.755 4.120 0.000 0.000 0.263 433 V C 2.234 178.340 176.094 0.020 0.000 1.103 433 V CA 3.544 65.857 62.300 0.021 0.000 1.099 433 V CB -1.143 30.694 31.823 0.024 0.000 0.685 433 V HN 0.653 nan 8.190 nan 0.000 0.455 434 A N -0.269 122.566 122.820 0.024 0.000 1.858 434 A HA -0.217 4.103 4.320 0.000 0.000 0.216 434 A C 1.891 179.488 177.584 0.022 0.000 1.190 434 A CA 1.922 53.972 52.037 0.022 0.000 0.617 434 A CB -0.921 18.093 19.000 0.024 0.000 0.827 434 A HN 0.658 nan 8.150 nan 0.000 0.443 435 D N -0.836 119.582 120.400 0.029 0.000 2.400 435 D HA 0.193 4.834 4.640 0.000 0.000 0.243 435 D C 1.064 177.390 176.300 0.042 0.000 1.184 435 D CA 0.622 54.644 54.000 0.036 0.000 0.853 435 D CB -0.351 40.476 40.800 0.044 0.000 0.944 435 D HN 0.519 nan 8.370 nan 0.000 0.501 436 E N 0.088 120.304 120.200 0.026 0.000 3.729 436 E HA -0.408 3.942 4.350 0.000 0.000 0.365 436 E C 1.204 177.822 176.600 0.031 0.000 1.394 436 E CA 2.475 58.883 56.400 0.015 0.000 1.734 436 E CB -0.852 28.852 29.700 0.006 0.000 1.570 436 E HN 0.254 nan 8.360 nan 0.000 0.306 437 D N -0.175 120.252 120.400 0.046 0.000 2.265 437 D HA -0.127 4.513 4.640 0.000 0.000 0.208 437 D C 2.100 178.526 176.300 0.211 0.000 0.977 437 D CA 1.141 55.186 54.000 0.076 0.000 0.871 437 D CB -0.134 40.718 40.800 0.088 0.000 0.925 437 D HN 0.272 nan 8.370 nan 0.000 0.485 438 L N 0.788 122.135 121.223 0.207 0.000 1.948 438 L HA -0.243 4.098 4.340 0.000 0.000 0.212 438 L C 2.643 179.667 176.870 0.257 0.000 1.074 438 L CA 1.741 56.753 54.840 0.286 0.000 0.753 438 L CB -0.475 41.665 42.059 0.135 0.000 0.888 438 L HN 0.032 nan 8.230 nan 0.000 0.432 439 S N -0.384 115.388 115.700 0.120 0.000 2.414 439 S HA -0.387 4.083 4.470 0.000 0.000 0.241 439 S C 1.923 176.545 174.600 0.035 0.000 1.079 439 S CA 1.861 60.103 58.200 0.069 0.000 1.087 439 S CB -0.934 62.283 63.200 0.029 0.000 0.927 439 S HN 0.373 nan 8.310 nan 0.000 0.456 440 R N 0.172 120.661 120.500 -0.018 0.000 2.140 440 R HA -0.132 4.208 4.340 0.000 0.000 0.250 440 R C 2.019 178.171 176.300 -0.246 0.000 1.150 440 R CA 2.173 58.175 56.100 -0.163 0.000 0.966 440 R CB -0.470 29.675 30.300 -0.259 0.000 0.869 440 R HN 0.535 nan 8.270 nan 0.000 0.445 441 F N -0.513 119.435 119.950 -0.003 0.000 2.147 441 F HA 0.036 4.563 4.527 0.000 0.000 0.291 441 F C 1.856 177.656 175.800 0.000 0.000 1.093 441 F CA 0.801 58.800 58.000 -0.001 0.000 1.263 441 F CB 0.049 39.049 39.000 -0.001 0.000 1.036 441 F HN -0.117 nan 8.300 nan 0.000 0.481 442 I N 0.153 120.878 120.570 0.257 0.000 3.927 442 I HA 0.192 4.362 4.170 0.000 0.000 0.332 442 I C -0.887 175.279 176.117 0.082 0.000 1.485 442 I CA 0.187 61.575 61.300 0.146 0.000 1.131 442 I CB -0.147 37.920 38.000 0.111 0.000 1.092 442 I HN -0.031 nan 8.210 nan 0.000 0.410 443 L N 0.000 121.260 121.223 0.062 0.000 2.949 443 L HA 0.000 4.340 4.340 0.000 0.000 0.249 443 L CA 0.000 54.860 54.840 0.033 0.000 0.813 443 L CB 0.000 42.072 42.059 0.022 0.000 0.961 443 L HN 0.000 nan 8.230 nan 0.000 0.502