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 2rho_1_A DATA FIRST_RESID 12 DATA SEQUENCE ASIKVIGVGG GGNNAVNRMI ENEVQGVEYI AVNTDAQALN LSKAEVKMQI DATA SEQUENCE GAKLTRGLGA GANPEVGKKA AEESKEQIEE ALKGADMVFV TAGMGGGTGT DATA SEQUENCE GAAPVIAQIA KDLGALTVGV VTRPFTFEGR KRQLQAAGGI SAMKEAVDTL DATA SEQUENCE IVIPNDRILE IVDKNTPMLE AFREADNVLR QGVQGISDLI ATPGLINLDF DATA SEQUENCE ADVKTIMSNK GSALMGIGIA TGENRAAEAA KKAISSPLLE AAIDGAQGVL DATA SEQUENCE MNITGGTNLS LYEVQEAADI VASASDQDVN MIFGSVINEN LKDEIVVTVI DATA SEQUENCE ATGFL 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 12 A HA 0.000 nan 4.320 nan 0.000 0.244 12 A C 0.000 177.634 177.584 0.083 0.000 1.274 12 A CA 0.000 52.114 52.037 0.128 0.000 0.836 12 A CB 0.000 19.040 19.000 0.067 0.000 0.831 13 S N 1.407 117.141 115.700 0.057 0.000 2.473 13 S HA 0.628 5.098 4.470 -0.000 0.000 0.312 13 S C -0.591 174.051 174.600 0.070 0.000 1.087 13 S CA -0.283 57.941 58.200 0.039 0.000 1.077 13 S CB -0.783 62.421 63.200 0.007 0.000 1.065 13 S HN 0.274 nan 8.310 nan 0.000 0.510 14 I N 5.164 125.785 120.570 0.084 0.000 2.339 14 I HA 0.404 4.574 4.170 -0.000 0.000 0.290 14 I C -0.006 176.154 176.117 0.072 0.000 0.994 14 I CA -0.544 60.833 61.300 0.129 0.000 1.191 14 I CB 1.505 39.610 38.000 0.176 0.000 1.343 14 I HN 0.339 nan 8.210 nan 0.000 0.458 15 K N 5.423 125.885 120.400 0.103 0.000 2.221 15 K HA 0.674 4.994 4.320 -0.000 0.000 0.258 15 K C -1.182 175.509 176.600 0.151 0.000 0.944 15 K CA -0.758 55.567 56.287 0.064 0.000 0.823 15 K CB 2.838 35.367 32.500 0.048 0.000 1.113 15 K HN 0.263 nan 8.250 nan 0.000 0.431 16 V N 4.568 124.522 119.914 0.067 0.000 2.409 16 V HA 0.413 4.533 4.120 -0.000 0.000 0.291 16 V C -0.600 175.592 176.094 0.162 0.000 1.020 16 V CA -0.807 61.577 62.300 0.140 0.000 0.848 16 V CB 1.304 33.162 31.823 0.058 0.000 0.990 16 V HN 0.679 nan 8.190 nan 0.000 0.430 17 I N 4.074 124.737 120.570 0.155 0.000 2.411 17 I HA 0.766 4.936 4.170 -0.000 0.000 0.284 17 I C 0.576 176.755 176.117 0.103 0.000 1.012 17 I CA -0.022 61.349 61.300 0.119 0.000 1.119 17 I CB 1.101 39.154 38.000 0.087 0.000 1.261 17 I HN 0.690 nan 8.210 nan 0.000 0.448 18 G N 6.401 115.256 108.800 0.091 0.000 2.377 18 G HA2 0.564 4.524 3.960 -0.000 0.000 0.299 18 G HA3 0.564 4.524 3.960 -0.000 0.000 0.299 18 G C -1.184 173.741 174.900 0.041 0.000 1.150 18 G CA -0.366 44.771 45.100 0.062 0.000 0.847 18 G HN 0.421 nan 8.290 nan 0.000 0.501 19 V N 2.049 121.981 119.914 0.030 0.000 2.443 19 V HA 0.798 4.918 4.120 -0.000 0.000 0.293 19 V C 0.789 176.886 176.094 0.005 0.000 1.021 19 V CA 0.539 62.850 62.300 0.019 0.000 0.848 19 V CB 0.487 32.323 31.823 0.021 0.000 0.998 19 V HN 1.770 nan 8.190 nan 0.000 0.424 20 G N 4.171 112.971 108.800 -0.000 0.000 2.782 20 G HA2 0.064 4.024 3.960 -0.000 0.000 0.228 20 G HA3 0.064 4.024 3.960 -0.000 0.000 0.228 20 G C 0.860 175.748 174.900 -0.020 0.000 1.372 20 G CA 0.100 45.193 45.100 -0.012 0.000 0.862 20 G HN 1.331 nan 8.290 nan 0.000 0.547 21 G N -0.299 108.480 108.800 -0.035 0.000 2.480 21 G HA2 0.171 4.131 3.960 -0.000 0.000 0.216 21 G HA3 0.171 4.131 3.960 -0.000 0.000 0.216 21 G C 2.040 176.909 174.900 -0.051 0.000 1.200 21 G CA 2.372 47.444 45.100 -0.047 0.000 0.782 21 G HN 1.985 nan 8.290 nan 0.000 0.554 22 G N 0.748 109.509 108.800 -0.065 0.000 2.446 22 G HA2 0.028 3.988 3.960 -0.000 0.000 0.217 22 G HA3 0.028 3.988 3.960 -0.000 0.000 0.217 22 G C 1.825 176.714 174.900 -0.018 0.000 1.168 22 G CA 1.472 46.539 45.100 -0.056 0.000 0.771 22 G HN 0.665 nan 8.290 nan 0.000 0.551 23 G N 0.774 109.568 108.800 -0.009 0.000 2.418 23 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.217 23 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.217 23 G C 1.753 176.657 174.900 0.006 0.000 1.158 23 G CA 1.050 46.154 45.100 0.008 0.000 0.771 23 G HN 0.396 nan 8.290 nan 0.000 0.545 24 N N 0.842 119.539 118.700 -0.005 0.000 2.244 24 N HA -0.056 4.684 4.740 -0.000 0.000 0.183 24 N C 1.995 177.490 175.510 -0.026 0.000 1.016 24 N CA 0.797 53.840 53.050 -0.012 0.000 0.866 24 N CB -0.448 38.032 38.487 -0.012 0.000 0.980 24 N HN 0.507 nan 8.380 nan 0.000 0.430 25 N N 0.729 119.416 118.700 -0.022 0.000 2.188 25 N HA -0.037 4.703 4.740 -0.000 0.000 0.184 25 N C 1.754 177.253 175.510 -0.018 0.000 1.018 25 N CA 0.859 53.897 53.050 -0.019 0.000 0.858 25 N CB 0.008 38.490 38.487 -0.008 0.000 0.989 25 N HN 0.178 nan 8.380 nan 0.000 0.426 26 A N 0.861 123.676 122.820 -0.007 0.000 1.902 26 A HA -0.083 4.237 4.320 -0.000 0.000 0.217 26 A C 2.341 179.904 177.584 -0.036 0.000 1.181 26 A CA 1.067 53.100 52.037 -0.006 0.000 0.623 26 A CB -0.688 18.319 19.000 0.013 0.000 0.818 26 A HN 0.097 nan 8.150 nan 0.000 0.443 27 V N 0.820 120.706 119.914 -0.046 0.000 2.490 27 V HA -0.237 3.883 4.120 -0.000 0.000 0.250 27 V C 2.242 178.189 176.094 -0.245 0.000 1.061 27 V CA 2.098 64.325 62.300 -0.122 0.000 1.064 27 V CB -1.017 30.767 31.823 -0.064 0.000 0.670 27 V HN 0.546 nan 8.190 nan 0.000 0.461 28 N N 0.274 118.884 118.700 -0.150 0.000 2.106 28 N HA -0.106 4.634 4.740 -0.000 0.000 0.188 28 N C 1.950 177.385 175.510 -0.126 0.000 1.029 28 N CA 1.028 53.993 53.050 -0.143 0.000 0.848 28 N CB -0.356 38.082 38.487 -0.080 0.000 1.007 28 N HN 0.271 nan 8.380 nan 0.000 0.423 29 R N 0.662 121.114 120.500 -0.080 0.000 2.091 29 R HA -0.011 4.329 4.340 -0.000 0.000 0.238 29 R C 2.177 178.435 176.300 -0.070 0.000 1.136 29 R CA 0.906 56.974 56.100 -0.053 0.000 0.959 29 R CB -0.876 29.413 30.300 -0.020 0.000 0.856 29 R HN 0.425 nan 8.270 nan 0.000 0.437 30 M N -0.081 119.461 119.600 -0.097 0.000 2.080 30 M HA -0.151 4.329 4.480 -0.000 0.000 0.260 30 M C 2.335 178.556 176.300 -0.132 0.000 1.068 30 M CA 1.682 56.933 55.300 -0.082 0.000 1.109 30 M CB -0.427 32.146 32.600 -0.045 0.000 1.342 30 M HN 0.027 nan 8.290 nan 0.000 0.405 31 I N -0.067 120.313 120.570 -0.317 0.000 2.286 31 I HA -0.258 3.912 4.170 -0.000 0.000 0.248 31 I C 1.999 178.055 176.117 -0.103 0.000 1.115 31 I CA 1.381 62.518 61.300 -0.272 0.000 1.392 31 I CB -0.366 37.416 38.000 -0.364 0.000 1.065 31 I HN 0.341 nan 8.210 nan 0.000 0.418 32 E N 0.622 120.769 120.200 -0.088 0.000 2.208 32 E HA -0.109 4.241 4.350 -0.000 0.000 0.193 32 E C 0.972 177.558 176.600 -0.023 0.000 0.988 32 E CA 0.749 57.122 56.400 -0.045 0.000 0.828 32 E CB -0.106 29.570 29.700 -0.040 0.000 0.763 32 E HN 0.595 nan 8.360 nan 0.000 0.478 33 N N 1.208 119.896 118.700 -0.020 0.000 2.295 33 N HA 0.026 4.766 4.740 -0.000 0.000 0.221 33 N C -0.838 174.679 175.510 0.011 0.000 1.129 33 N CA -0.054 52.994 53.050 -0.003 0.000 0.836 33 N CB 0.428 38.914 38.487 -0.002 0.000 1.040 33 N HN 0.076 nan 8.380 nan 0.000 0.494 34 E N 0.388 120.597 120.200 0.015 0.000 2.294 34 E HA -0.183 4.167 4.350 -0.000 0.000 0.228 34 E C -0.520 176.114 176.600 0.056 0.000 1.253 34 E CA 0.010 56.434 56.400 0.039 0.000 0.716 34 E CB -1.251 28.465 29.700 0.026 0.000 1.184 34 E HN 0.162 nan 8.360 nan 0.000 0.374 35 V N 1.385 121.346 119.914 0.079 0.000 2.599 35 V HA -0.093 4.027 4.120 -0.000 0.000 0.300 35 V C 1.012 177.161 176.094 0.093 0.000 1.034 35 V CA 0.774 63.121 62.300 0.079 0.000 1.115 35 V CB 0.741 32.621 31.823 0.095 0.000 0.934 35 V HN 0.223 nan 8.190 nan 0.000 0.485 36 Q N 2.727 122.547 119.800 0.034 0.000 2.252 36 Q HA 0.649 4.989 4.340 -0.000 0.000 0.256 36 Q C 1.149 177.133 176.000 -0.026 0.000 1.020 36 Q CA -0.351 55.461 55.803 0.015 0.000 0.913 36 Q CB 1.249 29.995 28.738 0.013 0.000 1.286 36 Q HN 0.976 nan 8.270 nan 0.000 0.480 37 G N -0.629 108.154 108.800 -0.028 0.000 2.179 37 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.260 37 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.260 37 G C -0.004 174.858 174.900 -0.063 0.000 0.977 37 G CA 0.357 45.439 45.100 -0.030 0.000 0.641 37 G HN 0.847 nan 8.290 nan 0.000 0.533 38 V N -2.781 117.042 119.914 -0.152 0.000 2.789 38 V HA 0.897 5.017 4.120 -0.000 0.000 0.311 38 V C -0.526 175.330 176.094 -0.397 0.000 1.073 38 V CA -1.592 60.546 62.300 -0.269 0.000 0.921 38 V CB 2.100 33.683 31.823 -0.400 0.000 1.009 38 V HN 0.120 nan 8.190 nan 0.000 0.426 39 E N 3.372 123.405 120.200 -0.278 0.000 2.200 39 E HA 0.542 4.892 4.350 -0.000 0.000 0.283 39 E C -1.385 175.057 176.600 -0.263 0.000 1.015 39 E CA -0.094 56.177 56.400 -0.215 0.000 0.819 39 E CB 1.045 30.706 29.700 -0.066 0.000 1.081 39 E HN 0.718 nan 8.360 nan 0.000 0.397 40 Y N 2.309 122.623 120.300 0.024 0.000 2.310 40 Y HA 0.470 5.020 4.550 0.000 0.000 0.326 40 Y C 0.243 176.156 175.900 0.022 0.000 1.151 40 Y CA -0.535 57.578 58.100 0.021 0.000 1.195 40 Y CB 0.790 39.256 38.460 0.010 0.000 1.210 40 Y HN 0.345 nan 8.280 nan 0.000 0.483 41 I N 2.324 123.012 120.570 0.198 0.000 2.582 41 I HA 0.675 4.845 4.170 -0.000 0.000 0.292 41 I C -0.802 175.374 176.117 0.098 0.000 1.066 41 I CA -1.097 60.272 61.300 0.115 0.000 1.053 41 I CB 2.056 40.103 38.000 0.079 0.000 1.241 41 I HN 0.652 nan 8.210 nan 0.000 0.421 42 A N 5.777 128.636 122.820 0.065 0.000 2.342 42 A HA 0.874 5.194 4.320 -0.000 0.000 0.323 42 A C -1.025 176.578 177.584 0.032 0.000 1.125 42 A CA -0.542 51.521 52.037 0.043 0.000 0.785 42 A CB 1.557 20.572 19.000 0.026 0.000 1.221 42 A HN 0.426 nan 8.150 nan 0.000 0.463 43 V N 3.278 123.208 119.914 0.027 0.000 2.588 43 V HA 0.627 4.747 4.120 -0.000 0.000 0.304 43 V C -0.600 175.501 176.094 0.011 0.000 1.042 43 V CA -0.679 61.633 62.300 0.020 0.000 0.877 43 V CB 1.869 33.706 31.823 0.023 0.000 0.996 43 V HN 0.952 nan 8.190 nan 0.000 0.425 44 N N 1.059 119.763 118.700 0.008 0.000 2.598 44 N HA 0.268 5.008 4.740 -0.000 0.000 0.263 44 N C 0.641 176.152 175.510 0.002 0.000 1.254 44 N CA 0.296 53.347 53.050 0.002 0.000 0.863 44 N CB 2.642 41.128 38.487 -0.002 0.000 1.586 44 N HN 0.672 nan 8.380 nan 0.000 0.491 45 T N -2.576 111.978 114.554 -0.001 0.000 2.978 45 T HA 0.025 4.375 4.350 -0.000 0.000 0.262 45 T C 0.479 175.178 174.700 -0.002 0.000 1.063 45 T CA 0.627 62.727 62.100 -0.001 0.000 1.140 45 T CB -0.073 68.794 68.868 -0.002 0.000 0.886 45 T HN 0.366 nan 8.240 nan 0.000 0.470 46 D N 1.639 122.037 120.400 -0.004 0.000 2.359 46 D HA 0.440 5.080 4.640 -0.000 0.000 0.250 46 D C 1.278 177.575 176.300 -0.004 0.000 1.264 46 D CA 0.098 54.096 54.000 -0.005 0.000 0.911 46 D CB 1.198 41.993 40.800 -0.008 0.000 1.056 46 D HN 0.294 nan 8.370 nan 0.000 0.499 47 A N 4.619 127.437 122.820 -0.002 0.000 1.933 47 A HA -0.200 4.120 4.320 -0.000 0.000 0.218 47 A C 2.014 179.596 177.584 -0.002 0.000 1.175 47 A CA 1.094 53.130 52.037 -0.001 0.000 0.628 47 A CB -0.223 18.777 19.000 -0.000 0.000 0.814 47 A HN 0.664 nan 8.150 nan 0.000 0.444 48 Q N -0.677 119.121 119.800 -0.003 0.000 2.002 48 Q HA -0.201 4.139 4.340 -0.000 0.000 0.204 48 Q C 2.546 178.542 176.000 -0.006 0.000 0.988 48 Q CA 1.736 57.536 55.803 -0.004 0.000 0.843 48 Q CB -0.479 28.256 28.738 -0.004 0.000 0.908 48 Q HN 0.651 nan 8.270 nan 0.000 0.420 49 A N 0.917 123.733 122.820 -0.008 0.000 1.940 49 A HA -0.206 4.114 4.320 -0.000 0.000 0.219 49 A C 2.071 179.650 177.584 -0.009 0.000 1.176 49 A CA 1.345 53.376 52.037 -0.011 0.000 0.631 49 A CB -0.716 18.275 19.000 -0.015 0.000 0.814 49 A HN 0.346 nan 8.150 nan 0.000 0.446 50 L N 0.536 121.756 121.223 -0.006 0.000 2.012 50 L HA -0.195 4.145 4.340 -0.000 0.000 0.210 50 L C 1.846 178.714 176.870 -0.004 0.000 1.073 50 L CA 2.386 57.224 54.840 -0.003 0.000 0.748 50 L CB -1.038 41.021 42.059 0.000 0.000 0.891 50 L HN 0.523 nan 8.230 nan 0.000 0.431 51 N N -1.154 117.544 118.700 -0.003 0.000 2.519 51 N HA -0.137 4.603 4.740 -0.000 0.000 0.186 51 N C 1.423 176.929 175.510 -0.006 0.000 1.062 51 N CA 0.412 53.461 53.050 -0.003 0.000 0.910 51 N CB -0.109 38.377 38.487 -0.002 0.000 0.958 51 N HN 0.380 nan 8.380 nan 0.000 0.445 52 L N -0.382 120.836 121.223 -0.009 0.000 2.599 52 L HA 0.086 4.426 4.340 -0.000 0.000 0.230 52 L C 0.932 177.792 176.870 -0.017 0.000 1.141 52 L CA -0.238 54.595 54.840 -0.012 0.000 0.877 52 L CB -0.061 41.991 42.059 -0.012 0.000 1.009 52 L HN 0.012 nan 8.230 nan 0.000 0.447 53 S N 0.275 115.965 115.700 -0.017 0.000 2.580 53 S HA 0.150 4.620 4.470 -0.000 0.000 0.274 53 S C 0.925 175.507 174.600 -0.029 0.000 1.329 53 S CA -0.397 57.788 58.200 -0.025 0.000 1.036 53 S CB 1.072 64.263 63.200 -0.016 0.000 0.919 53 S HN 0.222 nan 8.310 nan 0.000 0.515 54 K N 2.210 122.580 120.400 -0.050 0.000 2.374 54 K HA 0.305 4.625 4.320 -0.000 0.000 0.196 54 K C 0.544 177.114 176.600 -0.050 0.000 1.023 54 K CA -0.029 56.226 56.287 -0.053 0.000 1.103 54 K CB 0.326 32.781 32.500 -0.076 0.000 0.848 54 K HN 0.649 nan 8.250 nan 0.000 0.528 55 A N 1.530 124.326 122.820 -0.039 0.000 2.445 55 A HA -0.010 4.310 4.320 -0.000 0.000 0.242 55 A C 1.136 178.745 177.584 0.042 0.000 1.075 55 A CA -0.165 51.880 52.037 0.014 0.000 0.777 55 A CB 0.481 19.510 19.000 0.049 0.000 1.013 55 A HN 0.359 nan 8.150 nan 0.000 0.493 56 E N 1.416 121.662 120.200 0.077 0.000 2.028 56 E HA -0.072 4.278 4.350 -0.000 0.000 0.191 56 E C -0.000 176.629 176.600 0.049 0.000 0.988 56 E CA 1.113 57.548 56.400 0.059 0.000 0.799 56 E CB 0.026 29.768 29.700 0.071 0.000 0.755 56 E HN 0.461 nan 8.360 nan 0.000 0.447 57 V N 1.888 121.838 119.914 0.060 0.000 2.432 57 V HA 0.227 4.347 4.120 -0.000 0.000 0.275 57 V C -0.481 175.639 176.094 0.043 0.000 1.043 57 V CA -0.078 62.250 62.300 0.046 0.000 0.925 57 V CB 1.291 33.143 31.823 0.048 0.000 0.985 57 V HN 0.119 nan 8.190 nan 0.000 0.466 58 K N 5.293 125.711 120.400 0.030 0.000 2.463 58 K HA 0.628 4.948 4.320 -0.000 0.000 0.255 58 K C -0.798 175.813 176.600 0.020 0.000 0.942 58 K CA -0.371 55.930 56.287 0.023 0.000 0.814 58 K CB 2.149 34.658 32.500 0.016 0.000 1.122 58 K HN 0.663 nan 8.250 nan 0.000 0.425 59 M N 3.121 122.733 119.600 0.020 0.000 2.134 59 M HA 0.204 4.684 4.480 -0.000 0.000 0.310 59 M C -1.218 175.090 176.300 0.013 0.000 0.966 59 M CA -0.481 54.829 55.300 0.017 0.000 0.922 59 M CB 1.439 34.051 32.600 0.020 0.000 1.537 59 M HN 0.546 nan 8.290 nan 0.000 0.424 60 Q N 6.312 126.117 119.800 0.010 0.000 2.296 60 Q HA 0.525 4.865 4.340 -0.000 0.000 0.257 60 Q C -1.174 174.830 176.000 0.006 0.000 0.942 60 Q CA -0.572 55.236 55.803 0.007 0.000 0.939 60 Q CB 0.798 29.540 28.738 0.005 0.000 1.198 60 Q HN 0.856 nan 8.270 nan 0.000 0.429 61 I N 0.059 120.633 120.570 0.006 0.000 2.607 61 I HA 0.728 4.898 4.170 -0.000 0.000 0.305 61 I C 0.700 176.819 176.117 0.003 0.000 0.995 61 I CA -0.538 60.765 61.300 0.005 0.000 1.148 61 I CB 1.613 39.617 38.000 0.006 0.000 1.323 61 I HN 0.760 nan 8.210 nan 0.000 0.461 62 G N 3.175 111.977 108.800 0.003 0.000 2.323 62 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.292 62 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.292 62 G C 0.848 175.749 174.900 0.002 0.000 1.040 62 G CA 0.545 45.647 45.100 0.002 0.000 0.942 62 G HN 1.340 nan 8.290 nan 0.000 0.506 63 A N -0.071 122.750 122.820 0.002 0.000 1.873 63 A HA -0.106 4.214 4.320 -0.000 0.000 0.218 63 A C 2.362 179.947 177.584 0.001 0.000 1.193 63 A CA 2.232 54.270 52.037 0.002 0.000 0.629 63 A CB -0.349 18.652 19.000 0.002 0.000 0.826 63 A HN 0.608 nan 8.150 nan 0.000 0.447 64 K N -1.202 119.199 120.400 0.001 0.000 2.103 64 K HA -0.032 4.288 4.320 -0.000 0.000 0.204 64 K C 1.950 178.551 176.600 0.001 0.000 1.052 64 K CA 1.272 57.559 56.287 0.001 0.000 0.945 64 K CB -0.297 32.204 32.500 0.001 0.000 0.722 64 K HN 0.409 nan 8.250 nan 0.000 0.443 65 L N 0.945 122.169 121.223 0.001 0.000 2.131 65 L HA -0.091 4.249 4.340 -0.000 0.000 0.206 65 L C 2.134 179.004 176.870 0.000 0.000 1.087 65 L CA 1.962 56.803 54.840 0.001 0.000 0.767 65 L CB -0.280 41.780 42.059 0.001 0.000 0.917 65 L HN 0.254 nan 8.230 nan 0.000 0.441 66 T N -4.961 109.593 114.554 0.000 0.000 2.985 66 T HA 0.166 4.516 4.350 -0.000 0.000 0.254 66 T C 0.847 175.547 174.700 0.000 0.000 1.021 66 T CA -0.145 61.955 62.100 0.000 0.000 0.957 66 T CB -0.009 68.859 68.868 -0.000 0.000 1.047 66 T HN 0.350 nan 8.240 nan 0.000 0.511 67 R N 0.956 121.456 120.500 0.000 0.000 3.758 67 R HA -0.190 4.150 4.340 -0.000 0.000 0.299 67 R C 1.258 177.558 176.300 0.000 0.000 1.182 67 R CA 0.727 56.827 56.100 0.001 0.000 0.809 67 R CB -2.728 27.572 30.300 0.000 0.000 1.249 67 R HN 1.184 nan 8.270 nan 0.000 0.497 68 G N -0.568 108.232 108.800 0.000 0.000 2.157 68 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.239 68 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.239 68 G C 0.419 175.318 174.900 -0.001 0.000 0.982 68 G CA 0.242 45.342 45.100 -0.000 0.000 0.650 68 G HN 0.317 nan 8.290 nan 0.000 0.527 69 L N 0.719 121.941 121.223 -0.001 0.000 2.741 69 L HA 0.537 4.877 4.340 -0.000 0.000 0.237 69 L C 1.526 178.394 176.870 -0.003 0.000 1.178 69 L CA 0.353 55.192 54.840 -0.002 0.000 0.973 69 L CB -0.082 41.977 42.059 -0.001 0.000 1.255 69 L HN 1.053 nan 8.230 nan 0.000 0.498 70 G N 0.374 109.172 108.800 -0.004 0.000 2.757 70 G HA2 -0.106 3.854 3.960 -0.000 0.000 0.638 70 G HA3 -0.106 3.854 3.960 -0.000 0.000 0.638 70 G C 0.125 175.022 174.900 -0.004 0.000 1.344 70 G CA -0.281 44.816 45.100 -0.005 0.000 0.855 70 G HN 0.203 nan 8.290 nan 0.000 0.537 71 A N -0.222 122.595 122.820 -0.005 0.000 2.500 71 A HA 0.677 4.997 4.320 -0.000 0.000 0.267 71 A C 2.166 179.748 177.584 -0.003 0.000 1.290 71 A CA 1.408 53.443 52.037 -0.003 0.000 0.928 71 A CB -0.578 18.419 19.000 -0.004 0.000 1.066 71 A HN 2.911 nan 8.150 nan 0.000 0.516 72 G N -0.712 108.086 108.800 -0.003 0.000 2.422 72 G HA2 0.063 4.023 3.960 -0.000 0.000 0.301 72 G HA3 0.063 4.023 3.960 -0.000 0.000 0.301 72 G C 1.060 175.959 174.900 -0.001 0.000 0.981 72 G CA 0.980 46.079 45.100 -0.001 0.000 0.994 72 G HN 2.167 nan 8.290 nan 0.000 0.514 73 A N -1.698 121.120 122.820 -0.003 0.000 2.847 73 A HA -0.254 4.066 4.320 -0.000 0.000 0.263 73 A C 0.676 178.259 177.584 -0.001 0.000 1.391 73 A CA 1.581 53.617 52.037 -0.002 0.000 0.866 73 A CB -1.677 17.324 19.000 0.002 0.000 1.057 73 A HN 1.999 nan 8.150 nan 0.000 0.673 74 N N -0.716 117.984 118.700 -0.001 0.000 2.518 74 N HA 0.514 5.254 4.740 -0.000 0.000 0.254 74 N C -1.669 173.840 175.510 -0.002 0.000 0.979 74 N CA -2.179 50.870 53.050 -0.001 0.000 0.930 74 N CB 1.383 39.870 38.487 -0.000 0.000 1.152 74 N HN 0.008 nan 8.380 nan 0.000 0.505 75 P HA -0.130 nan 4.420 nan 0.000 0.218 75 P C 0.895 178.194 177.300 -0.002 0.000 1.146 75 P CA 0.954 64.053 63.100 -0.003 0.000 0.813 75 P CB 0.541 32.240 31.700 -0.003 0.000 0.778 76 E N -0.292 119.907 120.200 -0.001 0.000 2.110 76 E HA -0.134 4.216 4.350 -0.000 0.000 0.193 76 E C 1.785 178.385 176.600 -0.001 0.000 0.988 76 E CA 1.077 57.476 56.400 -0.001 0.000 0.804 76 E CB -1.062 28.638 29.700 -0.001 0.000 0.745 76 E HN -0.041 nan 8.360 nan 0.000 0.458 77 V N 0.020 119.934 119.914 -0.001 0.000 2.358 77 V HA -0.144 3.976 4.120 -0.000 0.000 0.246 77 V C 2.284 178.378 176.094 -0.001 0.000 1.047 77 V CA 1.805 64.104 62.300 -0.001 0.000 1.035 77 V CB -1.068 30.755 31.823 -0.001 0.000 0.658 77 V HN 0.485 nan 8.190 nan 0.000 0.452 78 G N 0.078 108.877 108.800 -0.001 0.000 2.446 78 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.217 78 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.217 78 G C 1.604 176.505 174.900 0.000 0.000 1.168 78 G CA 1.278 46.378 45.100 -0.001 0.000 0.771 78 G HN 0.532 nan 8.290 nan 0.000 0.551 79 K N 0.321 120.721 120.400 -0.000 0.000 2.009 79 K HA -0.123 4.197 4.320 -0.000 0.000 0.210 79 K C 2.383 178.984 176.600 0.000 0.000 1.049 79 K CA 1.441 57.728 56.287 0.000 0.000 0.929 79 K CB -0.101 32.399 32.500 -0.000 0.000 0.714 79 K HN 0.032 nan 8.250 nan 0.000 0.440 80 K N 0.313 120.713 120.400 0.000 0.000 2.283 80 K HA -0.048 4.272 4.320 -0.000 0.000 0.202 80 K C 2.062 178.662 176.600 0.001 0.000 1.048 80 K CA 1.060 57.347 56.287 0.000 0.000 0.948 80 K CB -0.189 32.311 32.500 0.000 0.000 0.742 80 K HN 0.335 nan 8.250 nan 0.000 0.458 81 A N 1.608 124.428 122.820 0.001 0.000 1.873 81 A HA -0.069 4.251 4.320 -0.000 0.000 0.215 81 A C 2.437 180.022 177.584 0.002 0.000 1.186 81 A CA 1.970 54.008 52.037 0.001 0.000 0.616 81 A CB -0.611 18.390 19.000 0.001 0.000 0.823 81 A HN 0.275 nan 8.150 nan 0.000 0.442 82 A N -0.236 122.586 122.820 0.003 0.000 1.933 82 A HA -0.161 4.159 4.320 -0.000 0.000 0.218 82 A C 1.890 179.476 177.584 0.003 0.000 1.175 82 A CA 1.663 53.702 52.037 0.004 0.000 0.628 82 A CB -0.516 18.486 19.000 0.004 0.000 0.814 82 A HN 0.656 nan 8.150 nan 0.000 0.444 83 E N -0.594 119.607 120.200 0.002 0.000 2.072 83 E HA -0.211 4.139 4.350 -0.000 0.000 0.191 83 E C 2.043 178.644 176.600 0.001 0.000 0.985 83 E CA 1.119 57.520 56.400 0.001 0.000 0.801 83 E CB -0.164 29.536 29.700 0.000 0.000 0.750 83 E HN 0.830 nan 8.360 nan 0.000 0.452 84 E N 0.645 120.846 120.200 0.001 0.000 2.118 84 E HA -0.147 4.203 4.350 -0.000 0.000 0.195 84 E C 1.080 177.681 176.600 0.002 0.000 0.992 84 E CA 1.184 57.585 56.400 0.001 0.000 0.804 84 E CB 0.120 29.820 29.700 0.001 0.000 0.741 84 E HN 0.022 nan 8.360 nan 0.000 0.458 85 S N 0.302 116.004 115.700 0.003 0.000 2.614 85 S HA 0.102 4.572 4.470 -0.000 0.000 0.230 85 S C 1.008 175.610 174.600 0.004 0.000 0.952 85 S CA -0.292 57.910 58.200 0.004 0.000 0.949 85 S CB 0.272 63.475 63.200 0.005 0.000 0.786 85 S HN 0.211 nan 8.310 nan 0.000 0.478 86 K N 2.115 122.516 120.400 0.002 0.000 2.049 86 K HA -0.303 4.017 4.320 -0.000 0.000 0.219 86 K C 2.115 178.716 176.600 0.002 0.000 1.056 86 K CA 2.164 58.452 56.287 0.002 0.000 0.946 86 K CB -0.133 32.367 32.500 0.000 0.000 0.723 86 K HN 0.368 nan 8.250 nan 0.000 0.453 87 E N 0.225 120.426 120.200 0.001 0.000 2.107 87 E HA -0.191 4.159 4.350 -0.000 0.000 0.191 87 E C 1.938 178.539 176.600 0.002 0.000 0.982 87 E CA 1.439 57.839 56.400 0.001 0.000 0.809 87 E CB -0.008 29.692 29.700 0.000 0.000 0.756 87 E HN 0.270 nan 8.360 nan 0.000 0.459 88 Q N 0.238 120.040 119.800 0.004 0.000 2.124 88 Q HA -0.012 4.328 4.340 -0.000 0.000 0.202 88 Q C 2.149 178.154 176.000 0.007 0.000 0.977 88 Q CA 1.507 57.313 55.803 0.006 0.000 0.850 88 Q CB -0.207 28.535 28.738 0.007 0.000 0.901 88 Q HN 0.432 nan 8.270 nan 0.000 0.429 89 I N 0.316 120.890 120.570 0.007 0.000 2.252 89 I HA -0.258 3.912 4.170 -0.000 0.000 0.245 89 I C 1.976 178.097 176.117 0.006 0.000 1.102 89 I CA 1.124 62.429 61.300 0.009 0.000 1.385 89 I CB -0.234 37.771 38.000 0.008 0.000 1.064 89 I HN 0.260 nan 8.210 nan 0.000 0.414 90 E N 0.531 120.733 120.200 0.003 0.000 2.038 90 E HA -0.240 4.110 4.350 -0.000 0.000 0.195 90 E C 2.166 178.766 176.600 0.001 0.000 1.000 90 E CA 1.082 57.482 56.400 0.000 0.000 0.803 90 E CB -0.090 29.609 29.700 -0.002 0.000 0.750 90 E HN 0.366 nan 8.360 nan 0.000 0.448 91 E N 0.433 120.634 120.200 0.002 0.000 2.058 91 E HA -0.199 4.151 4.350 -0.000 0.000 0.194 91 E C 2.064 178.667 176.600 0.005 0.000 0.997 91 E CA 1.104 57.506 56.400 0.002 0.000 0.801 91 E CB -0.223 29.479 29.700 0.003 0.000 0.746 91 E HN 0.225 nan 8.360 nan 0.000 0.450 92 A N 0.467 123.292 122.820 0.008 0.000 2.024 92 A HA -0.127 4.193 4.320 -0.000 0.000 0.220 92 A C 2.170 179.761 177.584 0.012 0.000 1.164 92 A CA 1.074 53.119 52.037 0.013 0.000 0.643 92 A CB -0.322 18.689 19.000 0.018 0.000 0.806 92 A HN 0.214 nan 8.150 nan 0.000 0.451 93 L N -0.763 120.465 121.223 0.008 0.000 2.664 93 L HA 0.086 4.426 4.340 -0.000 0.000 0.233 93 L C 0.478 177.347 176.870 -0.002 0.000 1.113 93 L CA -0.234 54.609 54.840 0.006 0.000 0.896 93 L CB -0.072 41.990 42.059 0.005 0.000 1.163 93 L HN 0.372 nan 8.230 nan 0.000 0.497 94 K N 0.685 121.083 120.400 -0.004 0.000 2.524 94 K HA 0.255 4.575 4.320 -0.000 0.000 0.279 94 K C 1.062 177.654 176.600 -0.012 0.000 0.993 94 K CA 0.792 57.074 56.287 -0.009 0.000 1.030 94 K CB 0.120 32.615 32.500 -0.007 0.000 0.891 94 K HN 0.129 nan 8.250 nan 0.000 0.488 95 G N 0.750 109.538 108.800 -0.020 0.000 2.179 95 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.260 95 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.260 95 G C 0.257 175.139 174.900 -0.030 0.000 0.977 95 G CA -0.033 45.051 45.100 -0.026 0.000 0.641 95 G HN 1.113 nan 8.290 nan 0.000 0.533 96 A N 0.211 123.015 122.820 -0.026 0.000 2.409 96 A HA 0.576 4.896 4.320 -0.000 0.000 0.262 96 A C 1.142 178.693 177.584 -0.055 0.000 1.113 96 A CA 0.611 52.634 52.037 -0.023 0.000 0.790 96 A CB 0.377 19.372 19.000 -0.009 0.000 1.046 96 A HN 0.218 nan 8.150 nan 0.000 0.496 97 D N 1.283 121.640 120.400 -0.071 0.000 2.213 97 D HA 0.051 4.691 4.640 -0.000 0.000 0.205 97 D C 0.337 176.584 176.300 -0.089 0.000 0.961 97 D CA 1.203 55.103 54.000 -0.166 0.000 0.853 97 D CB 0.203 40.805 40.800 -0.330 0.000 0.967 97 D HN 0.604 nan 8.370 nan 0.000 0.496 98 M N 0.877 120.488 119.600 0.018 0.000 2.378 98 M HA 0.302 4.782 4.480 -0.000 0.000 0.289 98 M C -2.230 174.063 176.300 -0.011 0.000 1.136 98 M CA -0.486 54.829 55.300 0.026 0.000 0.917 98 M CB 3.037 35.742 32.600 0.176 0.000 1.669 98 M HN -0.403 nan 8.290 nan 0.000 0.461 99 V N 4.969 124.813 119.914 -0.117 0.000 2.525 99 V HA 0.519 4.639 4.120 -0.000 0.000 0.299 99 V C -1.230 174.769 176.094 -0.160 0.000 1.034 99 V CA -0.464 61.806 62.300 -0.050 0.000 0.863 99 V CB 1.849 33.658 31.823 -0.023 0.000 0.999 99 V HN 0.716 nan 8.190 nan 0.000 0.423 100 F N 3.522 123.486 119.950 0.022 0.000 2.421 100 F HA 0.657 5.184 4.527 -0.000 0.000 0.337 100 F C 0.157 175.974 175.800 0.028 0.000 1.105 100 F CA -0.841 57.174 58.000 0.025 0.000 1.049 100 F CB 1.926 40.941 39.000 0.026 0.000 1.139 100 F HN 0.160 nan 8.300 nan 0.000 0.479 101 V N 2.467 122.495 119.914 0.190 0.000 2.376 101 V HA 0.383 4.503 4.120 -0.000 0.000 0.287 101 V C -0.422 175.739 176.094 0.112 0.000 1.015 101 V CA -0.716 61.656 62.300 0.119 0.000 0.834 101 V CB 1.523 33.385 31.823 0.064 0.000 1.001 101 V HN 0.860 nan 8.190 nan 0.000 0.428 102 T N 2.180 116.795 114.554 0.101 0.000 2.895 102 T HA 0.944 5.294 4.350 -0.000 0.000 0.283 102 T C -0.208 174.520 174.700 0.047 0.000 1.014 102 T CA -0.549 61.596 62.100 0.074 0.000 1.037 102 T CB 2.275 71.183 68.868 0.066 0.000 1.006 102 T HN 1.154 nan 8.240 nan 0.000 0.468 103 A N 0.969 123.808 122.820 0.031 0.000 2.597 103 A HA 0.788 5.108 4.320 -0.000 0.000 0.292 103 A C -0.288 177.298 177.584 0.004 0.000 1.057 103 A CA -0.696 51.350 52.037 0.014 0.000 0.674 103 A CB 0.788 19.795 19.000 0.012 0.000 1.278 103 A HN 1.276 nan 8.150 nan 0.000 0.416 104 G N 1.337 110.132 108.800 -0.008 0.000 2.320 104 G HA2 0.540 4.500 3.960 -0.000 0.000 0.300 104 G HA3 0.540 4.500 3.960 -0.000 0.000 0.300 104 G C -0.087 174.801 174.900 -0.020 0.000 1.126 104 G CA -0.426 44.664 45.100 -0.016 0.000 0.896 104 G HN 0.494 nan 8.290 nan 0.000 0.436 105 M N 1.802 121.389 119.600 -0.022 0.000 2.249 105 M HA 0.485 4.965 4.480 -0.000 0.000 0.351 105 M C 1.184 177.471 176.300 -0.023 0.000 1.180 105 M CA 0.301 55.589 55.300 -0.021 0.000 1.127 105 M CB 1.066 33.653 32.600 -0.022 0.000 1.546 105 M HN 0.885 nan 8.290 nan 0.000 0.461 106 G N 1.750 110.539 108.800 -0.018 0.000 3.345 106 G HA2 -0.073 3.887 3.960 -0.000 0.000 0.199 106 G HA3 -0.073 3.887 3.960 -0.000 0.000 0.199 106 G C 0.365 175.259 174.900 -0.010 0.000 1.057 106 G CA -0.144 44.948 45.100 -0.014 0.000 0.865 106 G HN 0.950 nan 8.290 nan 0.000 0.449 107 G N -0.178 108.613 108.800 -0.015 0.000 2.666 107 G HA2 0.530 4.490 3.960 -0.000 0.000 0.207 107 G HA3 0.530 4.490 3.960 -0.000 0.000 0.207 107 G C 1.211 176.104 174.900 -0.011 0.000 1.481 107 G CA 0.646 45.737 45.100 -0.014 0.000 1.071 107 G HN 1.176 nan 8.290 nan 0.000 0.572 108 G N -1.926 106.867 108.800 -0.011 0.000 2.645 108 G HA2 0.128 4.088 3.960 -0.000 0.000 0.207 108 G HA3 0.128 4.088 3.960 -0.000 0.000 0.207 108 G C 1.610 176.506 174.900 -0.007 0.000 1.145 108 G CA 1.371 46.467 45.100 -0.007 0.000 0.831 108 G HN 0.522 nan 8.290 nan 0.000 0.563 109 T N 0.960 115.509 114.554 -0.009 0.000 2.851 109 T HA 0.072 4.422 4.350 -0.000 0.000 0.262 109 T C 2.446 177.143 174.700 -0.005 0.000 1.043 109 T CA 1.307 63.403 62.100 -0.006 0.000 1.140 109 T CB -0.360 68.504 68.868 -0.007 0.000 0.872 109 T HN 0.283 nan 8.240 nan 0.000 0.446 110 G N 1.571 110.366 108.800 -0.008 0.000 2.453 110 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.215 110 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.215 110 G C 1.720 176.618 174.900 -0.003 0.000 1.201 110 G CA 1.482 46.579 45.100 -0.005 0.000 0.784 110 G HN 0.448 nan 8.290 nan 0.000 0.545 111 T N 0.734 115.284 114.554 -0.006 0.000 2.759 111 T HA -0.041 4.309 4.350 -0.000 0.000 0.269 111 T C 2.334 177.032 174.700 -0.003 0.000 1.042 111 T CA 1.619 63.716 62.100 -0.006 0.000 1.140 111 T CB -0.315 68.549 68.868 -0.007 0.000 0.864 111 T HN 0.380 nan 8.240 nan 0.000 0.455 112 G N 0.264 109.062 108.800 -0.002 0.000 2.490 112 G HA2 0.307 4.267 3.960 -0.000 0.000 0.211 112 G HA3 0.307 4.267 3.960 -0.000 0.000 0.211 112 G C 1.698 176.598 174.900 0.000 0.000 1.159 112 G CA 0.573 45.672 45.100 -0.001 0.000 0.819 112 G HN 0.540 nan 8.290 nan 0.000 0.539 113 A N 0.985 123.806 122.820 0.002 0.000 1.975 113 A HA 0.545 4.865 4.320 -0.000 0.000 0.215 113 A C 2.687 180.275 177.584 0.007 0.000 1.170 113 A CA 1.613 53.653 52.037 0.004 0.000 0.656 113 A CB -0.538 18.465 19.000 0.005 0.000 0.821 113 A HN 0.608 nan 8.150 nan 0.000 0.449 114 A N 0.798 123.623 122.820 0.007 0.000 1.883 114 A HA -0.055 4.265 4.320 -0.000 0.000 0.217 114 A C 0.187 177.777 177.584 0.010 0.000 1.186 114 A CA 1.957 54.001 52.037 0.012 0.000 0.624 114 A CB -1.676 17.332 19.000 0.014 0.000 0.822 114 A HN 0.436 nan 8.150 nan 0.000 0.444 115 P HA -0.111 nan 4.420 nan 0.000 0.215 115 P C 1.628 178.929 177.300 0.002 0.000 1.153 115 P CA 1.370 64.472 63.100 0.003 0.000 0.853 115 P CB -0.163 31.537 31.700 0.001 0.000 0.788 116 V N -0.447 119.468 119.914 0.002 0.000 2.343 116 V HA -0.230 3.890 4.120 -0.000 0.000 0.247 116 V C 2.343 178.439 176.094 0.003 0.000 1.051 116 V CA 1.669 63.970 62.300 0.002 0.000 1.036 116 V CB -1.053 30.771 31.823 0.002 0.000 0.654 116 V HN 0.066 nan 8.190 nan 0.000 0.451 117 I N 0.226 120.800 120.570 0.006 0.000 2.353 117 I HA -0.162 4.008 4.170 -0.000 0.000 0.248 117 I C 2.629 178.750 176.117 0.006 0.000 1.119 117 I CA 1.218 62.523 61.300 0.009 0.000 1.417 117 I CB -0.532 37.477 38.000 0.016 0.000 1.078 117 I HN 0.273 nan 8.210 nan 0.000 0.421 118 A N 0.205 123.029 122.820 0.005 0.000 1.902 118 A HA -0.280 4.040 4.320 -0.000 0.000 0.217 118 A C 2.243 179.823 177.584 -0.007 0.000 1.181 118 A CA 1.848 53.885 52.037 -0.001 0.000 0.623 118 A CB -0.547 18.453 19.000 0.000 0.000 0.818 118 A HN 0.376 nan 8.150 nan 0.000 0.443 119 Q N 0.010 119.807 119.800 -0.005 0.000 2.123 119 Q HA -0.017 4.323 4.340 -0.000 0.000 0.199 119 Q C 1.749 177.743 176.000 -0.009 0.000 0.966 119 Q CA 1.551 57.349 55.803 -0.008 0.000 0.845 119 Q CB -0.447 28.288 28.738 -0.006 0.000 0.907 119 Q HN 0.701 nan 8.270 nan 0.000 0.439 120 I N 0.031 120.598 120.570 -0.006 0.000 2.163 120 I HA -0.305 3.865 4.170 -0.000 0.000 0.243 120 I C 2.193 178.304 176.117 -0.010 0.000 1.085 120 I CA 1.099 62.395 61.300 -0.007 0.000 1.347 120 I CB -0.568 37.431 38.000 -0.003 0.000 1.044 120 I HN 0.270 nan 8.210 nan 0.000 0.408 121 A N 0.506 123.320 122.820 -0.010 0.000 1.883 121 A HA -0.234 4.086 4.320 -0.000 0.000 0.217 121 A C 2.393 179.962 177.584 -0.026 0.000 1.186 121 A CA 1.628 53.655 52.037 -0.017 0.000 0.624 121 A CB -0.487 18.503 19.000 -0.016 0.000 0.822 121 A HN 0.272 nan 8.150 nan 0.000 0.444 122 K N -0.570 119.815 120.400 -0.025 0.000 2.026 122 K HA -0.175 4.145 4.320 -0.000 0.000 0.208 122 K C 1.554 178.139 176.600 -0.026 0.000 1.048 122 K CA 1.639 57.910 56.287 -0.028 0.000 0.929 122 K CB -0.338 32.148 32.500 -0.024 0.000 0.713 122 K HN 0.411 nan 8.250 nan 0.000 0.439 123 D N 0.942 121.330 120.400 -0.020 0.000 2.182 123 D HA -0.153 4.487 4.640 -0.000 0.000 0.201 123 D C 1.647 177.934 176.300 -0.021 0.000 0.986 123 D CA 0.929 54.918 54.000 -0.019 0.000 0.847 123 D CB -0.110 40.682 40.800 -0.014 0.000 0.942 123 D HN 0.198 nan 8.370 nan 0.000 0.467 124 L N -0.622 120.587 121.223 -0.023 0.000 2.610 124 L HA 0.133 4.473 4.340 -0.000 0.000 0.232 124 L C 1.525 178.373 176.870 -0.035 0.000 1.149 124 L CA 0.431 55.256 54.840 -0.026 0.000 0.872 124 L CB -0.326 41.719 42.059 -0.023 0.000 0.992 124 L HN 0.133 nan 8.230 nan 0.000 0.447 125 G N -0.006 108.771 108.800 -0.038 0.000 2.159 125 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.256 125 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.256 125 G C 0.408 175.270 174.900 -0.063 0.000 0.977 125 G CA 0.040 45.110 45.100 -0.049 0.000 0.652 125 G HN 0.517 nan 8.290 nan 0.000 0.531 126 A N -0.174 122.612 122.820 -0.057 0.000 2.425 126 A HA 0.675 4.995 4.320 -0.000 0.000 0.249 126 A C 0.527 178.072 177.584 -0.065 0.000 1.084 126 A CA 0.031 52.028 52.037 -0.066 0.000 0.781 126 A CB 0.669 19.637 19.000 -0.052 0.000 1.019 126 A HN 1.498 nan 8.150 nan 0.000 0.490 127 L N 2.573 123.757 121.223 -0.064 0.000 2.433 127 L HA 0.311 4.651 4.340 -0.000 0.000 0.275 127 L C 0.089 176.888 176.870 -0.117 0.000 1.128 127 L CA 1.070 55.878 54.840 -0.055 0.000 0.875 127 L CB 0.235 42.307 42.059 0.021 0.000 1.171 127 L HN 0.599 nan 8.230 nan 0.000 0.463 128 T N 5.168 119.655 114.554 -0.112 0.000 2.788 128 T HA 0.494 4.844 4.350 -0.000 0.000 0.296 128 T C -0.402 174.211 174.700 -0.145 0.000 1.009 128 T CA -0.380 61.643 62.100 -0.129 0.000 0.949 128 T CB 0.915 69.741 68.868 -0.070 0.000 0.946 128 T HN 0.309 nan 8.240 nan 0.000 0.453 129 V N 2.941 122.710 119.914 -0.241 0.000 2.459 129 V HA 0.758 4.878 4.120 -0.000 0.000 0.295 129 V C 0.727 176.798 176.094 -0.037 0.000 1.029 129 V CA -0.755 61.444 62.300 -0.169 0.000 0.874 129 V CB 1.898 33.548 31.823 -0.287 0.000 0.985 129 V HN 0.965 nan 8.190 nan 0.000 0.438 130 G N 3.000 111.811 108.800 0.020 0.000 2.371 130 G HA2 0.607 4.567 3.960 -0.000 0.000 0.326 130 G HA3 0.607 4.567 3.960 -0.000 0.000 0.326 130 G C -1.109 173.844 174.900 0.088 0.000 1.127 130 G CA -0.425 44.710 45.100 0.058 0.000 0.885 130 G HN 0.592 nan 8.290 nan 0.000 0.477 131 V N 2.568 122.545 119.914 0.104 0.000 2.462 131 V HA 0.552 4.672 4.120 -0.000 0.000 0.288 131 V C -0.039 176.087 176.094 0.054 0.000 1.020 131 V CA -0.654 61.699 62.300 0.088 0.000 0.857 131 V CB 0.901 32.794 31.823 0.117 0.000 1.013 131 V HN 0.942 nan 8.190 nan 0.000 0.431 132 V N 1.621 121.553 119.914 0.030 0.000 3.078 132 V HA 0.962 5.082 4.120 -0.000 0.000 0.311 132 V C -0.118 175.971 176.094 -0.010 0.000 1.138 132 V CA -0.547 61.760 62.300 0.011 0.000 1.007 132 V CB 2.340 34.167 31.823 0.007 0.000 1.045 132 V HN 0.806 nan 8.190 nan 0.000 0.432 133 T N 0.210 114.750 114.554 -0.024 0.000 2.895 133 T HA 0.654 5.004 4.350 -0.000 0.000 0.283 133 T C -0.290 174.366 174.700 -0.072 0.000 1.014 133 T CA -0.678 61.386 62.100 -0.059 0.000 1.037 133 T CB 1.750 70.576 68.868 -0.070 0.000 1.006 133 T HN 1.017 nan 8.240 nan 0.000 0.468 134 R N 2.472 122.911 120.500 -0.102 0.000 2.410 134 R HA 0.444 4.784 4.340 -0.000 0.000 0.288 134 R C -2.397 173.802 176.300 -0.168 0.000 1.051 134 R CA -2.148 53.887 56.100 -0.107 0.000 1.021 134 R CB 0.744 30.985 30.300 -0.098 0.000 1.032 134 R HN 0.495 nan 8.270 nan 0.000 0.481 135 P HA 0.053 nan 4.420 nan 0.000 0.276 135 P C -0.690 176.460 177.300 -0.249 0.000 1.252 135 P CA -0.173 62.833 63.100 -0.157 0.000 0.802 135 P CB 0.422 32.091 31.700 -0.052 0.000 1.035 136 F N -0.138 119.634 119.950 -0.297 0.000 2.602 136 F HA -0.017 4.510 4.527 0.000 0.000 0.367 136 F C 2.306 177.830 175.800 -0.461 0.000 1.126 136 F CA 0.848 58.535 58.000 -0.523 0.000 1.321 136 F CB -0.659 37.578 39.000 -1.271 0.000 1.094 136 F HN 0.273 nan 8.300 nan 0.000 0.594 137 T N 3.152 117.668 114.554 -0.064 0.000 2.737 137 T HA -0.266 4.084 4.350 -0.000 0.000 0.269 137 T C 1.680 176.394 174.700 0.023 0.000 1.040 137 T CA 1.812 63.905 62.100 -0.011 0.000 1.142 137 T CB -0.543 68.354 68.868 0.048 0.000 0.861 137 T HN 0.589 nan 8.240 nan 0.000 0.456 138 F N 1.771 121.788 119.950 0.112 0.000 2.583 138 F HA 0.163 4.690 4.527 -0.000 0.000 0.297 138 F C 1.588 177.435 175.800 0.078 0.000 1.131 138 F CA 0.118 58.153 58.000 0.057 0.000 1.467 138 F CB -0.879 38.114 39.000 -0.012 0.000 1.097 138 F HN 0.194 nan 8.300 nan 0.000 0.586 139 E N 0.824 121.005 120.200 -0.032 0.000 2.442 139 E HA 0.321 4.671 4.350 -0.000 0.000 0.195 139 E C 1.059 177.710 176.600 0.086 0.000 1.030 139 E CA 0.382 56.831 56.400 0.081 0.000 0.869 139 E CB -0.105 29.596 29.700 0.001 0.000 0.857 139 E HN 0.542 nan 8.360 nan 0.000 0.505 140 G N 1.049 109.888 108.800 0.065 0.000 2.650 140 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.686 140 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.686 140 G C 0.089 175.007 174.900 0.029 0.000 1.205 140 G CA -0.758 44.375 45.100 0.054 0.000 0.781 140 G HN -0.081 nan 8.290 nan 0.000 0.648 141 R N 0.594 121.109 120.500 0.025 0.000 2.120 141 R HA -0.067 4.273 4.340 -0.000 0.000 0.234 141 R C 2.496 178.802 176.300 0.010 0.000 1.123 141 R CA 1.813 57.922 56.100 0.014 0.000 0.975 141 R CB -0.423 29.885 30.300 0.014 0.000 0.866 141 R HN 0.704 nan 8.270 nan 0.000 0.446 142 K N 0.568 120.977 120.400 0.015 0.000 2.057 142 K HA -0.057 4.263 4.320 -0.000 0.000 0.206 142 K C 2.088 178.693 176.600 0.008 0.000 1.050 142 K CA 0.895 57.189 56.287 0.011 0.000 0.935 142 K CB 0.091 32.600 32.500 0.015 0.000 0.715 142 K HN -0.070 nan 8.250 nan 0.000 0.439 143 R N 0.449 120.955 120.500 0.011 0.000 2.081 143 R HA -0.094 4.246 4.340 -0.000 0.000 0.235 143 R C 2.299 178.595 176.300 -0.007 0.000 1.131 143 R CA 1.186 57.289 56.100 0.005 0.000 0.960 143 R CB -0.296 30.012 30.300 0.013 0.000 0.856 143 R HN 0.404 nan 8.270 nan 0.000 0.436 144 Q N 0.571 120.365 119.800 -0.009 0.000 2.084 144 Q HA -0.102 4.238 4.340 -0.000 0.000 0.202 144 Q C 2.353 178.344 176.000 -0.015 0.000 0.978 144 Q CA 1.158 56.950 55.803 -0.018 0.000 0.844 144 Q CB -0.261 28.467 28.738 -0.017 0.000 0.898 144 Q HN 0.315 nan 8.270 nan 0.000 0.426 145 L N 0.548 121.766 121.223 -0.008 0.000 2.027 145 L HA -0.218 4.122 4.340 -0.000 0.000 0.206 145 L C 2.613 179.478 176.870 -0.008 0.000 1.074 145 L CA 1.315 56.151 54.840 -0.007 0.000 0.745 145 L CB -0.285 41.772 42.059 -0.003 0.000 0.898 145 L HN 0.240 nan 8.230 nan 0.000 0.433 146 Q N -0.875 118.922 119.800 -0.006 0.000 2.084 146 Q HA -0.224 4.116 4.340 -0.000 0.000 0.202 146 Q C 2.362 178.356 176.000 -0.010 0.000 0.978 146 Q CA 1.561 57.360 55.803 -0.006 0.000 0.844 146 Q CB -0.248 28.488 28.738 -0.004 0.000 0.898 146 Q HN 0.601 nan 8.270 nan 0.000 0.426 147 A N 1.161 123.972 122.820 -0.014 0.000 1.858 147 A HA -0.164 4.156 4.320 -0.000 0.000 0.216 147 A C 2.334 179.906 177.584 -0.020 0.000 1.190 147 A CA 1.681 53.706 52.037 -0.020 0.000 0.617 147 A CB -0.962 18.020 19.000 -0.029 0.000 0.827 147 A HN 0.419 nan 8.150 nan 0.000 0.443 148 A N -0.482 122.326 122.820 -0.020 0.000 1.927 148 A HA -0.013 4.307 4.320 -0.000 0.000 0.220 148 A C 2.449 180.025 177.584 -0.014 0.000 1.185 148 A CA 2.319 54.345 52.037 -0.019 0.000 0.639 148 A CB -1.539 17.451 19.000 -0.017 0.000 0.820 148 A HN 0.826 nan 8.150 nan 0.000 0.451 149 G N -0.930 107.863 108.800 -0.011 0.000 2.421 149 G HA2 0.020 3.980 3.960 -0.000 0.000 0.216 149 G HA3 0.020 3.980 3.960 -0.000 0.000 0.216 149 G C 1.530 176.425 174.900 -0.008 0.000 1.171 149 G CA 1.273 46.368 45.100 -0.008 0.000 0.775 149 G HN 0.776 nan 8.290 nan 0.000 0.543 150 G N 0.661 109.456 108.800 -0.009 0.000 2.421 150 G HA2 -0.071 3.889 3.960 -0.000 0.000 0.217 150 G HA3 -0.071 3.889 3.960 -0.000 0.000 0.217 150 G C 1.757 176.653 174.900 -0.007 0.000 1.143 150 G CA 0.598 45.694 45.100 -0.007 0.000 0.784 150 G HN 0.443 nan 8.290 nan 0.000 0.541 151 I N 1.727 122.290 120.570 -0.011 0.000 2.179 151 I HA -0.228 3.942 4.170 -0.000 0.000 0.242 151 I C 3.218 179.330 176.117 -0.008 0.000 1.088 151 I CA 1.640 62.934 61.300 -0.011 0.000 1.357 151 I CB -0.227 37.763 38.000 -0.017 0.000 1.051 151 I HN 0.360 nan 8.210 nan 0.000 0.409 152 S N 1.266 116.961 115.700 -0.008 0.000 2.383 152 S HA -0.139 4.331 4.470 -0.000 0.000 0.227 152 S C 2.261 176.859 174.600 -0.004 0.000 1.026 152 S CA 0.862 59.058 58.200 -0.006 0.000 0.981 152 S CB -0.537 62.659 63.200 -0.007 0.000 0.818 152 S HN 0.389 nan 8.310 nan 0.000 0.472 153 A N 2.657 125.475 122.820 -0.004 0.000 1.883 153 A HA -0.036 4.284 4.320 -0.000 0.000 0.217 153 A C 2.433 180.016 177.584 -0.002 0.000 1.186 153 A CA 1.984 54.019 52.037 -0.003 0.000 0.624 153 A CB -0.833 18.165 19.000 -0.003 0.000 0.822 153 A HN 0.518 nan 8.150 nan 0.000 0.444 154 M N -0.314 119.285 119.600 -0.001 0.000 2.106 154 M HA -0.184 4.296 4.480 -0.000 0.000 0.259 154 M C 2.004 178.304 176.300 -0.000 0.000 1.068 154 M CA 1.846 57.146 55.300 0.000 0.000 1.100 154 M CB -1.111 31.490 32.600 0.003 0.000 1.351 154 M HN 0.443 nan 8.290 nan 0.000 0.404 155 K N -0.315 120.085 120.400 0.000 0.000 2.103 155 K HA -0.192 4.128 4.320 -0.000 0.000 0.207 155 K C 1.771 178.371 176.600 -0.001 0.000 1.048 155 K CA 1.241 57.528 56.287 0.001 0.000 0.930 155 K CB -0.138 32.364 32.500 0.002 0.000 0.716 155 K HN 0.206 nan 8.250 nan 0.000 0.444 156 E N -0.129 120.070 120.200 -0.002 0.000 2.409 156 E HA -0.072 4.278 4.350 -0.000 0.000 0.198 156 E C 1.105 177.702 176.600 -0.005 0.000 1.024 156 E CA 0.717 57.115 56.400 -0.003 0.000 0.861 156 E CB 0.218 29.916 29.700 -0.003 0.000 0.788 156 E HN 0.334 nan 8.360 nan 0.000 0.521 157 A N -0.434 122.383 122.820 -0.005 0.000 2.431 157 A HA 0.288 4.608 4.320 -0.000 0.000 0.239 157 A C 0.483 178.061 177.584 -0.011 0.000 1.230 157 A CA 0.059 52.092 52.037 -0.007 0.000 0.928 157 A CB 0.339 19.337 19.000 -0.005 0.000 1.006 157 A HN 0.079 nan 8.150 nan 0.000 0.520 158 V N -4.122 115.785 119.914 -0.011 0.000 3.046 158 V HA 0.512 4.632 4.120 -0.000 0.000 0.316 158 V C 0.169 176.250 176.094 -0.021 0.000 1.104 158 V CA -0.597 61.692 62.300 -0.019 0.000 1.006 158 V CB 1.476 33.290 31.823 -0.015 0.000 1.058 158 V HN 0.121 nan 8.190 nan 0.000 0.440 159 D N 0.664 121.045 120.400 -0.032 0.000 2.137 159 D HA 0.089 4.729 4.640 -0.000 0.000 0.202 159 D C 0.459 176.747 176.300 -0.021 0.000 0.970 159 D CA 1.644 55.627 54.000 -0.029 0.000 0.837 159 D CB 0.380 41.157 40.800 -0.039 0.000 0.981 159 D HN 0.744 nan 8.370 nan 0.000 0.475 160 T N 0.646 115.186 114.554 -0.024 0.000 2.952 160 T HA 0.399 4.749 4.350 -0.000 0.000 0.305 160 T C -1.060 173.644 174.700 0.007 0.000 1.064 160 T CA -0.599 61.498 62.100 -0.004 0.000 1.008 160 T CB 2.479 71.346 68.868 -0.003 0.000 1.078 160 T HN -0.160 nan 8.240 nan 0.000 0.459 161 L N 4.301 125.535 121.223 0.019 0.000 2.294 161 L HA 0.610 4.950 4.340 -0.000 0.000 0.283 161 L C -0.885 176.006 176.870 0.036 0.000 1.015 161 L CA -0.546 54.309 54.840 0.025 0.000 0.831 161 L CB 0.346 42.414 42.059 0.016 0.000 1.217 161 L HN 0.640 nan 8.230 nan 0.000 0.420 162 I N 5.728 126.325 120.570 0.045 0.000 2.352 162 I HA 0.274 4.444 4.170 -0.000 0.000 0.290 162 I C -0.526 175.607 176.117 0.027 0.000 1.036 162 I CA -0.476 60.852 61.300 0.047 0.000 1.336 162 I CB 1.128 39.165 38.000 0.062 0.000 1.407 162 I HN 0.242 nan 8.210 nan 0.000 0.497 163 V N 8.147 128.067 119.914 0.010 0.000 2.350 163 V HA 0.390 4.510 4.120 -0.000 0.000 0.285 163 V C 0.030 176.107 176.094 -0.028 0.000 1.014 163 V CA -0.464 61.828 62.300 -0.013 0.000 0.831 163 V CB 1.543 33.351 31.823 -0.025 0.000 1.000 163 V HN 0.477 nan 8.190 nan 0.000 0.433 164 I N 8.092 128.641 120.570 -0.036 0.000 2.304 164 I HA 0.349 4.519 4.170 -0.000 0.000 0.291 164 I C -2.192 173.868 176.117 -0.096 0.000 1.018 164 I CA -1.829 59.439 61.300 -0.053 0.000 1.260 164 I CB 2.045 40.018 38.000 -0.044 0.000 1.390 164 I HN 0.423 nan 8.210 nan 0.000 0.475 165 P HA 0.224 nan 4.420 nan 0.000 0.286 165 P C -0.237 176.938 177.300 -0.207 0.000 1.321 165 P CA -0.366 62.650 63.100 -0.140 0.000 0.790 165 P CB 0.845 32.484 31.700 -0.102 0.000 0.897 166 N N 2.438 120.917 118.700 -0.368 0.000 2.192 166 N HA -0.166 4.574 4.740 -0.000 0.000 0.188 166 N C 1.019 176.214 175.510 -0.524 0.000 1.013 166 N CA 1.313 53.943 53.050 -0.700 0.000 0.863 166 N CB -0.457 37.161 38.487 -1.448 0.000 0.990 166 N HN 0.409 nan 8.380 nan 0.000 0.430 167 D N 0.393 120.640 120.400 -0.256 0.000 2.158 167 D HA -0.136 4.504 4.640 -0.000 0.000 0.197 167 D C 1.780 178.116 176.300 0.061 0.000 0.995 167 D CA 0.820 54.843 54.000 0.039 0.000 0.846 167 D CB -0.027 40.789 40.800 0.028 0.000 0.941 167 D HN 0.219 nan 8.370 nan 0.000 0.456 168 R N 0.382 120.875 120.500 -0.011 0.000 2.189 168 R HA 0.036 4.376 4.340 -0.000 0.000 0.223 168 R C 2.435 178.754 176.300 0.031 0.000 1.092 168 R CA 0.064 56.169 56.100 0.008 0.000 0.989 168 R CB -0.523 29.766 30.300 -0.018 0.000 0.876 168 R HN 0.377 nan 8.270 nan 0.000 0.457 169 I N 1.017 121.609 120.570 0.037 0.000 2.264 169 I HA -0.286 3.884 4.170 -0.000 0.000 0.248 169 I C 2.051 178.237 176.117 0.115 0.000 1.111 169 I CA 1.287 62.634 61.300 0.078 0.000 1.382 169 I CB -0.378 37.684 38.000 0.104 0.000 1.060 169 I HN 0.078 nan 8.210 nan 0.000 0.418 170 L N 0.363 121.686 121.223 0.165 0.000 2.265 170 L HA -0.156 4.184 4.340 -0.000 0.000 0.215 170 L C 1.798 178.707 176.870 0.064 0.000 1.117 170 L CA 1.086 55.997 54.840 0.118 0.000 0.782 170 L CB -0.523 41.620 42.059 0.140 0.000 0.914 170 L HN 0.297 nan 8.230 nan 0.000 0.441 171 E N -0.289 119.944 120.200 0.056 0.000 2.476 171 E HA 0.045 4.395 4.350 -0.000 0.000 0.191 171 E C 1.449 178.065 176.600 0.028 0.000 1.064 171 E CA 0.239 56.660 56.400 0.034 0.000 0.866 171 E CB 0.371 30.087 29.700 0.027 0.000 0.952 171 E HN 0.569 nan 8.360 nan 0.000 0.492 172 I N -0.091 120.498 120.570 0.033 0.000 3.632 172 I HA -0.019 4.151 4.170 -0.000 0.000 0.246 172 I C 0.944 177.075 176.117 0.024 0.000 1.125 172 I CA -0.102 61.214 61.300 0.027 0.000 1.519 172 I CB 0.229 38.245 38.000 0.028 0.000 1.555 172 I HN -0.077 nan 8.210 nan 0.000 0.452 173 V N 0.270 120.202 119.914 0.029 0.000 3.139 173 V HA 0.101 4.221 4.120 -0.000 0.000 0.307 173 V C -0.082 176.018 176.094 0.011 0.000 1.095 173 V CA -0.596 61.715 62.300 0.019 0.000 1.160 173 V CB 0.029 31.865 31.823 0.021 0.000 1.003 173 V HN 0.130 nan 8.190 nan 0.000 0.489 174 D N 1.729 122.130 120.400 0.001 0.000 2.371 174 D HA 0.192 4.832 4.640 -0.000 0.000 0.242 174 D C 0.671 176.962 176.300 -0.015 0.000 1.218 174 D CA -0.322 53.675 54.000 -0.005 0.000 0.945 174 D CB 0.917 41.712 40.800 -0.008 0.000 1.137 174 D HN 0.593 nan 8.370 nan 0.000 0.464 175 K N 0.236 120.625 120.400 -0.018 0.000 2.486 175 K HA -0.029 4.291 4.320 -0.000 0.000 0.194 175 K C 1.357 177.929 176.600 -0.047 0.000 1.033 175 K CA 0.219 56.487 56.287 -0.030 0.000 1.004 175 K CB -0.212 32.274 32.500 -0.023 0.000 0.798 175 K HN 0.297 nan 8.250 nan 0.000 0.495 176 N N -0.221 118.455 118.700 -0.040 0.000 2.309 176 N HA -0.067 4.673 4.740 -0.000 0.000 0.182 176 N C -0.495 174.978 175.510 -0.061 0.000 1.018 176 N CA 0.643 53.666 53.050 -0.046 0.000 0.876 176 N CB 0.228 38.696 38.487 -0.032 0.000 0.972 176 N HN -0.017 nan 8.380 nan 0.000 0.434 177 T N 3.353 117.868 114.554 -0.064 0.000 2.793 177 T HA 0.099 4.449 4.350 -0.000 0.000 0.289 177 T C -2.188 172.437 174.700 -0.125 0.000 0.956 177 T CA -0.938 61.117 62.100 -0.076 0.000 1.177 177 T CB 0.961 69.793 68.868 -0.061 0.000 0.897 177 T HN 0.207 nan 8.240 nan 0.000 0.533 178 P HA 0.231 nan 4.420 nan 0.000 0.275 178 P C 1.213 178.398 177.300 -0.192 0.000 1.266 178 P CA -0.666 62.341 63.100 -0.156 0.000 0.793 178 P CB 0.750 32.390 31.700 -0.099 0.000 1.074 179 M N -0.378 119.081 119.600 -0.235 0.000 2.088 179 M HA -0.229 4.250 4.480 -0.000 0.000 0.256 179 M C 1.912 178.186 176.300 -0.043 0.000 1.071 179 M CA 2.183 57.346 55.300 -0.227 0.000 1.097 179 M CB -0.806 31.738 32.600 -0.093 0.000 1.315 179 M HN 0.207 nan 8.290 nan 0.000 0.406 180 L N -0.355 120.902 121.223 0.056 0.000 2.079 180 L HA -0.200 4.140 4.340 -0.000 0.000 0.210 180 L C 2.364 179.303 176.870 0.116 0.000 1.081 180 L CA 1.614 56.541 54.840 0.146 0.000 0.752 180 L CB -0.849 41.263 42.059 0.088 0.000 0.896 180 L HN 0.249 nan 8.230 nan 0.000 0.433 181 E N -0.170 120.050 120.200 0.033 0.000 2.107 181 E HA -0.084 4.266 4.350 -0.000 0.000 0.191 181 E C 2.261 178.875 176.600 0.023 0.000 0.982 181 E CA 1.128 57.544 56.400 0.026 0.000 0.809 181 E CB -0.228 29.470 29.700 -0.004 0.000 0.756 181 E HN 0.333 nan 8.360 nan 0.000 0.459 182 A N -0.018 122.768 122.820 -0.056 0.000 1.892 182 A HA -0.190 4.130 4.320 -0.000 0.000 0.218 182 A C 2.026 179.635 177.584 0.042 0.000 1.188 182 A CA 1.681 53.668 52.037 -0.083 0.000 0.631 182 A CB -1.029 17.751 19.000 -0.367 0.000 0.822 182 A HN 0.348 nan 8.150 nan 0.000 0.447 183 F N -0.461 119.602 119.950 0.188 0.000 2.293 183 F HA -0.013 4.514 4.527 -0.000 0.000 0.300 183 F C 2.481 178.350 175.800 0.116 0.000 1.086 183 F CA 1.133 59.251 58.000 0.196 0.000 1.375 183 F CB -0.343 38.756 39.000 0.166 0.000 1.045 183 F HN 0.131 nan 8.300 nan 0.000 0.516 184 R N -0.148 120.495 120.500 0.238 0.000 2.115 184 R HA -0.151 4.189 4.340 -0.000 0.000 0.226 184 R C 2.091 178.460 176.300 0.115 0.000 1.100 184 R CA 1.156 57.342 56.100 0.143 0.000 0.980 184 R CB -0.218 30.139 30.300 0.094 0.000 0.875 184 R HN 0.123 nan 8.270 nan 0.000 0.445 185 E N 0.807 121.076 120.200 0.115 0.000 2.106 185 E HA -0.105 4.245 4.350 -0.000 0.000 0.192 185 E C 1.675 178.335 176.600 0.101 0.000 0.984 185 E CA 1.531 57.986 56.400 0.092 0.000 0.806 185 E CB -0.117 29.634 29.700 0.085 0.000 0.750 185 E HN 0.297 nan 8.360 nan 0.000 0.458 186 A N 0.958 123.869 122.820 0.151 0.000 1.933 186 A HA -0.201 4.119 4.320 -0.000 0.000 0.218 186 A C 1.822 179.466 177.584 0.100 0.000 1.175 186 A CA 1.864 53.981 52.037 0.132 0.000 0.628 186 A CB -0.716 18.420 19.000 0.226 0.000 0.814 186 A HN 0.275 nan 8.150 nan 0.000 0.444 187 D N -0.444 120.023 120.400 0.111 0.000 2.182 187 D HA -0.152 4.488 4.640 -0.000 0.000 0.201 187 D C 1.654 177.978 176.300 0.040 0.000 0.986 187 D CA 1.542 55.581 54.000 0.066 0.000 0.847 187 D CB -0.323 40.512 40.800 0.058 0.000 0.942 187 D HN 0.542 nan 8.370 nan 0.000 0.467 188 N N -0.274 118.453 118.700 0.044 0.000 2.290 188 N HA -0.074 4.666 4.740 -0.000 0.000 0.179 188 N C 1.694 177.217 175.510 0.022 0.000 1.016 188 N CA 0.306 53.373 53.050 0.028 0.000 0.871 188 N CB 0.231 38.737 38.487 0.032 0.000 0.987 188 N HN -0.107 nan 8.380 nan 0.000 0.431 189 V N 0.926 120.856 119.914 0.027 0.000 2.358 189 V HA -0.155 3.965 4.120 -0.000 0.000 0.246 189 V C 2.251 178.353 176.094 0.014 0.000 1.047 189 V CA 1.178 63.489 62.300 0.017 0.000 1.035 189 V CB -0.548 31.283 31.823 0.014 0.000 0.658 189 V HN 0.317 nan 8.190 nan 0.000 0.452 190 L N -0.031 121.203 121.223 0.018 0.000 2.042 190 L HA -0.207 4.133 4.340 -0.000 0.000 0.210 190 L C 2.790 179.662 176.870 0.004 0.000 1.076 190 L CA 2.060 56.910 54.840 0.017 0.000 0.749 190 L CB -0.658 41.415 42.059 0.024 0.000 0.893 190 L HN 0.322 nan 8.230 nan 0.000 0.432 191 R N 0.352 120.853 120.500 0.001 0.000 2.081 191 R HA -0.222 4.118 4.340 -0.000 0.000 0.235 191 R C 2.140 178.424 176.300 -0.026 0.000 1.131 191 R CA 1.778 57.870 56.100 -0.013 0.000 0.960 191 R CB -0.186 30.109 30.300 -0.007 0.000 0.856 191 R HN 0.439 nan 8.270 nan 0.000 0.436 192 Q N -0.706 119.087 119.800 -0.011 0.000 2.172 192 Q HA -0.024 4.316 4.340 -0.000 0.000 0.200 192 Q C 2.017 178.009 176.000 -0.013 0.000 0.964 192 Q CA 1.312 57.108 55.803 -0.011 0.000 0.855 192 Q CB 0.001 28.739 28.738 0.001 0.000 0.918 192 Q HN 0.586 nan 8.270 nan 0.000 0.444 193 G N -0.249 108.548 108.800 -0.005 0.000 2.403 193 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.216 193 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.216 193 G C 1.435 176.334 174.900 -0.003 0.000 1.154 193 G CA 0.587 45.695 45.100 0.014 0.000 0.784 193 G HN 0.182 nan 8.290 nan 0.000 0.538 194 V N 0.342 120.208 119.914 -0.081 0.000 2.283 194 V HA -0.188 3.932 4.120 -0.000 0.000 0.243 194 V C 2.730 178.617 176.094 -0.346 0.000 1.039 194 V CA 2.197 64.307 62.300 -0.317 0.000 1.016 194 V CB -0.526 31.070 31.823 -0.377 0.000 0.650 194 V HN 0.436 nan 8.190 nan 0.000 0.449 195 Q N 0.098 119.782 119.800 -0.193 0.000 2.084 195 Q HA -0.149 4.191 4.340 -0.000 0.000 0.202 195 Q C 2.253 178.207 176.000 -0.078 0.000 0.978 195 Q CA 1.789 57.511 55.803 -0.134 0.000 0.844 195 Q CB -0.517 28.179 28.738 -0.069 0.000 0.898 195 Q HN 0.669 nan 8.270 nan 0.000 0.426 196 G N 0.909 109.682 108.800 -0.045 0.000 2.503 196 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.221 196 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.221 196 G C 1.310 176.208 174.900 -0.003 0.000 1.131 196 G CA 1.161 46.252 45.100 -0.015 0.000 0.756 196 G HN 0.377 nan 8.290 nan 0.000 0.572 197 I N 0.943 121.522 120.570 0.015 0.000 2.385 197 I HA -0.079 4.091 4.170 -0.000 0.000 0.244 197 I C 3.153 179.304 176.117 0.056 0.000 1.089 197 I CA 1.154 62.500 61.300 0.077 0.000 1.410 197 I CB -0.299 37.848 38.000 0.244 0.000 1.117 197 I HN 0.300 nan 8.210 nan 0.000 0.429 198 S N 0.460 116.154 115.700 -0.009 0.000 2.383 198 S HA -0.237 4.233 4.470 -0.000 0.000 0.229 198 S C 1.661 176.238 174.600 -0.037 0.000 1.030 198 S CA 1.604 59.788 58.200 -0.027 0.000 1.002 198 S CB -0.556 62.492 63.200 -0.252 0.000 0.829 198 S HN 0.328 nan 8.310 nan 0.000 0.467 199 D N 1.792 122.164 120.400 -0.048 0.000 2.178 199 D HA 0.014 4.654 4.640 -0.000 0.000 0.201 199 D C 1.847 178.131 176.300 -0.027 0.000 0.980 199 D CA 0.903 54.884 54.000 -0.032 0.000 0.842 199 D CB -0.365 40.420 40.800 -0.025 0.000 0.948 199 D HN 0.447 nan 8.370 nan 0.000 0.472 200 L N -0.459 120.747 121.223 -0.029 0.000 2.217 200 L HA -0.060 4.280 4.340 -0.000 0.000 0.211 200 L C 1.971 178.798 176.870 -0.070 0.000 1.107 200 L CA 0.450 55.268 54.840 -0.037 0.000 0.783 200 L CB 0.058 42.097 42.059 -0.034 0.000 0.919 200 L HN 0.000 nan 8.230 nan 0.000 0.442 201 I N -1.211 119.302 120.570 -0.095 0.000 4.032 201 I HA 0.124 4.294 4.170 -0.000 0.000 0.313 201 I C 2.353 178.412 176.117 -0.096 0.000 1.272 201 I CA 0.541 61.731 61.300 -0.182 0.000 1.307 201 I CB 0.159 37.942 38.000 -0.361 0.000 1.155 201 I HN -0.007 nan 8.210 nan 0.000 0.431 202 A N -0.827 121.971 122.820 -0.036 0.000 1.858 202 A HA -0.097 4.223 4.320 -0.000 0.000 0.216 202 A C 1.636 179.225 177.584 0.007 0.000 1.190 202 A CA 2.025 54.063 52.037 0.002 0.000 0.617 202 A CB -0.775 18.222 19.000 -0.005 0.000 0.827 202 A HN 0.364 nan 8.150 nan 0.000 0.443 203 T N -0.313 114.239 114.554 -0.004 0.000 2.885 203 T HA 0.563 4.913 4.350 -0.000 0.000 0.285 203 T C -3.084 171.614 174.700 -0.004 0.000 1.019 203 T CA -2.200 59.901 62.100 0.002 0.000 1.010 203 T CB 1.262 70.132 68.868 0.003 0.000 1.022 203 T HN 0.016 nan 8.240 nan 0.000 0.466 204 P HA 0.351 nan 4.420 nan 0.000 0.271 204 P C 0.109 177.409 177.300 0.001 0.000 1.220 204 P CA -0.185 62.916 63.100 0.002 0.000 0.768 204 P CB 0.619 32.325 31.700 0.011 0.000 0.848 205 G N 1.331 110.131 108.800 -0.001 0.000 2.531 205 G HA2 0.273 4.233 3.960 -0.000 0.000 0.281 205 G HA3 0.273 4.233 3.960 -0.000 0.000 0.281 205 G C 0.698 175.600 174.900 0.002 0.000 1.382 205 G CA -0.714 44.387 45.100 0.001 0.000 1.045 205 G HN 0.401 nan 8.290 nan 0.000 0.533 206 L N -0.533 120.691 121.223 0.002 0.000 2.109 206 L HA 0.174 4.514 4.340 -0.000 0.000 0.207 206 L C 1.018 177.887 176.870 -0.003 0.000 1.086 206 L CA 0.646 55.485 54.840 -0.001 0.000 0.760 206 L CB -0.217 41.840 42.059 -0.003 0.000 0.910 206 L HN 0.259 nan 8.230 nan 0.000 0.437 207 I N 0.764 121.334 120.570 -0.000 0.000 2.379 207 I HA -0.020 4.150 4.170 -0.000 0.000 0.290 207 I C 0.366 176.489 176.117 0.011 0.000 1.063 207 I CA -0.105 61.197 61.300 0.004 0.000 1.351 207 I CB 0.051 38.060 38.000 0.016 0.000 1.410 207 I HN 0.137 nan 8.210 nan 0.000 0.505 208 N N 7.435 126.141 118.700 0.010 0.000 2.468 208 N HA 0.143 4.883 4.740 -0.000 0.000 0.265 208 N C -1.179 174.339 175.510 0.014 0.000 1.199 208 N CA 0.319 53.375 53.050 0.011 0.000 0.928 208 N CB 0.874 39.369 38.487 0.012 0.000 1.059 208 N HN 0.382 nan 8.380 nan 0.000 0.467 209 L N 4.205 125.429 121.223 0.003 0.000 2.541 209 L HA 0.262 4.602 4.340 -0.000 0.000 0.266 209 L C -0.996 175.851 176.870 -0.039 0.000 0.966 209 L CA -0.559 54.275 54.840 -0.011 0.000 0.871 209 L CB 1.370 43.421 42.059 -0.014 0.000 1.232 209 L HN 0.632 nan 8.230 nan 0.000 0.408 210 D N 1.657 122.042 120.400 -0.026 0.000 2.506 210 D HA 0.285 4.925 4.640 -0.000 0.000 0.254 210 D C 1.010 177.279 176.300 -0.051 0.000 1.089 210 D CA -0.517 53.474 54.000 -0.014 0.000 1.050 210 D CB 0.530 41.369 40.800 0.065 0.000 1.221 210 D HN 0.219 nan 8.370 nan 0.000 0.589 211 F N 0.085 120.036 119.950 0.002 0.000 2.161 211 F HA -0.060 4.467 4.527 -0.000 0.000 0.300 211 F C 2.637 178.431 175.800 -0.011 0.000 1.089 211 F CA 1.905 59.901 58.000 -0.006 0.000 1.282 211 F CB -0.440 38.554 39.000 -0.011 0.000 1.010 211 F HN 0.513 nan 8.300 nan 0.000 0.485 212 A N -0.101 122.825 122.820 0.177 0.000 1.908 212 A HA -0.210 4.110 4.320 -0.000 0.000 0.218 212 A C 2.046 179.658 177.584 0.048 0.000 1.181 212 A CA 2.063 54.156 52.037 0.094 0.000 0.627 212 A CB -0.833 18.208 19.000 0.068 0.000 0.818 212 A HN 0.296 nan 8.150 nan 0.000 0.445 213 D N -0.123 120.294 120.400 0.027 0.000 2.104 213 D HA -0.127 4.513 4.640 -0.000 0.000 0.194 213 D C 2.136 178.425 176.300 -0.018 0.000 0.994 213 D CA 1.754 55.754 54.000 -0.000 0.000 0.830 213 D CB -0.510 40.285 40.800 -0.008 0.000 0.959 213 D HN 0.246 nan 8.370 nan 0.000 0.452 214 V N 1.563 121.456 119.914 -0.034 0.000 2.343 214 V HA -0.219 3.901 4.120 -0.000 0.000 0.247 214 V C 2.353 178.440 176.094 -0.011 0.000 1.051 214 V CA 1.445 63.718 62.300 -0.046 0.000 1.036 214 V CB -0.428 31.332 31.823 -0.105 0.000 0.654 214 V HN 0.177 nan 8.190 nan 0.000 0.451 215 K N -0.305 120.113 120.400 0.030 0.000 2.152 215 K HA -0.189 4.131 4.320 -0.000 0.000 0.206 215 K C 2.235 178.836 176.600 0.001 0.000 1.048 215 K CA 1.746 58.050 56.287 0.028 0.000 0.933 215 K CB -0.484 32.045 32.500 0.049 0.000 0.721 215 K HN 0.421 nan 8.250 nan 0.000 0.447 216 T N 1.748 116.299 114.554 -0.005 0.000 2.803 216 T HA -0.118 4.232 4.350 -0.000 0.000 0.269 216 T C 1.629 176.308 174.700 -0.034 0.000 1.052 216 T CA 1.361 63.450 62.100 -0.018 0.000 1.136 216 T CB -0.132 68.725 68.868 -0.019 0.000 0.864 216 T HN 0.345 nan 8.240 nan 0.000 0.467 217 I N -1.848 118.697 120.570 -0.042 0.000 3.875 217 I HA 0.340 4.510 4.170 -0.000 0.000 0.329 217 I C 0.065 176.155 176.117 -0.045 0.000 1.295 217 I CA -0.247 61.018 61.300 -0.057 0.000 1.129 217 I CB -0.275 37.679 38.000 -0.076 0.000 1.008 217 I HN -0.044 nan 8.210 nan 0.000 0.413 218 M N 1.860 121.442 119.600 -0.031 0.000 2.194 218 M HA 0.326 4.806 4.480 -0.000 0.000 0.347 218 M C 0.093 176.381 176.300 -0.020 0.000 1.439 218 M CA 0.457 55.743 55.300 -0.023 0.000 1.131 218 M CB 0.066 32.654 32.600 -0.019 0.000 1.733 218 M HN 0.365 nan 8.290 nan 0.000 0.467 219 S N 2.834 118.526 115.700 -0.014 0.000 2.614 219 S HA 0.405 4.875 4.470 -0.000 0.000 0.288 219 S C 0.323 174.928 174.600 0.008 0.000 1.137 219 S CA -0.874 57.323 58.200 -0.005 0.000 0.992 219 S CB 0.785 63.982 63.200 -0.006 0.000 1.026 219 S HN 0.845 nan 8.310 nan 0.000 0.486 220 N N 2.990 121.694 118.700 0.006 0.000 2.322 220 N HA 0.112 4.852 4.740 -0.000 0.000 0.194 220 N C -0.353 175.167 175.510 0.017 0.000 1.126 220 N CA -0.548 52.508 53.050 0.010 0.000 0.845 220 N CB 0.156 38.644 38.487 0.002 0.000 0.976 220 N HN 0.184 nan 8.380 nan 0.000 0.475 221 K N 1.871 122.284 120.400 0.021 0.000 2.219 221 K HA 0.291 4.611 4.320 -0.000 0.000 0.280 221 K C 0.381 177.012 176.600 0.051 0.000 1.104 221 K CA 0.133 56.437 56.287 0.027 0.000 0.925 221 K CB 0.567 33.080 32.500 0.021 0.000 1.261 221 K HN 0.423 nan 8.250 nan 0.000 0.445 222 G N 1.786 110.614 108.800 0.047 0.000 2.719 222 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.686 222 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.686 222 G C -0.544 174.395 174.900 0.065 0.000 1.201 222 G CA -0.994 44.142 45.100 0.060 0.000 0.768 222 G HN 0.367 nan 8.290 nan 0.000 0.629 223 S N 0.751 116.470 115.700 0.032 0.000 2.537 223 S HA 0.520 4.990 4.470 -0.000 0.000 0.286 223 S C 1.085 175.736 174.600 0.085 0.000 1.299 223 S CA 0.435 58.652 58.200 0.027 0.000 1.067 223 S CB 1.138 64.326 63.200 -0.020 0.000 0.864 223 S HN 1.902 nan 8.310 nan 0.000 0.494 224 A N 3.832 126.713 122.820 0.102 0.000 2.351 224 A HA 0.670 4.990 4.320 -0.000 0.000 0.257 224 A C -0.190 177.469 177.584 0.125 0.000 1.087 224 A CA -0.492 51.643 52.037 0.163 0.000 0.798 224 A CB 0.133 19.197 19.000 0.107 0.000 1.033 224 A HN 0.797 nan 8.150 nan 0.000 0.488 225 L N 1.272 122.611 121.223 0.192 0.000 2.354 225 L HA 0.714 5.054 4.340 -0.000 0.000 0.264 225 L C -0.073 176.860 176.870 0.105 0.000 1.008 225 L CA -0.530 54.376 54.840 0.109 0.000 0.819 225 L CB 2.052 44.151 42.059 0.067 0.000 1.339 225 L HN 0.943 nan 8.230 nan 0.000 0.420 226 M N 0.449 120.084 119.600 0.058 0.000 2.535 226 M HA 0.892 5.372 4.480 -0.000 0.000 0.314 226 M C -0.781 175.540 176.300 0.035 0.000 1.153 226 M CA -0.340 54.987 55.300 0.046 0.000 0.924 226 M CB 2.356 34.977 32.600 0.034 0.000 1.710 226 M HN 0.511 nan 8.290 nan 0.000 0.451 227 G N 3.566 112.386 108.800 0.032 0.000 2.482 227 G HA2 0.771 4.731 3.960 -0.000 0.000 0.317 227 G HA3 0.771 4.731 3.960 -0.000 0.000 0.317 227 G C -1.307 173.604 174.900 0.019 0.000 1.241 227 G CA -0.849 44.266 45.100 0.025 0.000 0.967 227 G HN 0.783 nan 8.290 nan 0.000 0.482 228 I N 0.677 121.257 120.570 0.016 0.000 2.647 228 I HA 0.642 4.812 4.170 -0.000 0.000 0.295 228 I C 0.106 176.232 176.117 0.015 0.000 1.078 228 I CA -0.864 60.445 61.300 0.015 0.000 1.048 228 I CB 2.477 40.485 38.000 0.014 0.000 1.239 228 I HN 0.658 nan 8.210 nan 0.000 0.421 229 G N 6.130 114.939 108.800 0.015 0.000 2.687 229 G HA2 0.769 4.729 3.960 -0.000 0.000 0.301 229 G HA3 0.769 4.729 3.960 -0.000 0.000 0.301 229 G C -1.269 173.640 174.900 0.015 0.000 1.416 229 G CA -0.347 44.762 45.100 0.015 0.000 1.005 229 G HN 0.445 nan 8.290 nan 0.000 0.509 230 I N 1.222 121.800 120.570 0.014 0.000 2.545 230 I HA 0.742 4.912 4.170 -0.000 0.000 0.292 230 I C 0.116 176.241 176.117 0.014 0.000 1.040 230 I CA -0.838 60.470 61.300 0.014 0.000 1.068 230 I CB 2.275 40.282 38.000 0.013 0.000 1.251 230 I HN 0.671 nan 8.210 nan 0.000 0.424 231 A N 3.520 126.348 122.820 0.014 0.000 2.606 231 A HA 0.901 5.221 4.320 -0.000 0.000 0.293 231 A C -0.497 177.095 177.584 0.014 0.000 1.082 231 A CA -0.478 51.568 52.037 0.014 0.000 0.685 231 A CB 2.015 21.024 19.000 0.016 0.000 1.284 231 A HN 0.702 nan 8.150 nan 0.000 0.408 232 T N -1.845 112.717 114.554 0.013 0.000 2.773 232 T HA 0.914 5.264 4.350 -0.000 0.000 0.278 232 T C 0.655 175.363 174.700 0.014 0.000 1.011 232 T CA 0.143 62.251 62.100 0.013 0.000 1.014 232 T CB 0.961 69.835 68.868 0.011 0.000 1.293 232 T HN 2.761 nan 8.240 nan 0.000 0.554 233 G N 0.012 108.820 108.800 0.014 0.000 2.828 233 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.463 233 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.463 233 G C 0.349 175.259 174.900 0.017 0.000 1.394 233 G CA 0.339 45.447 45.100 0.014 0.000 0.862 233 G HN 1.060 nan 8.290 nan 0.000 0.540 234 E N -0.363 119.847 120.200 0.017 0.000 2.347 234 E HA -0.069 4.281 4.350 -0.000 0.000 0.196 234 E C 1.364 177.980 176.600 0.027 0.000 1.008 234 E CA 0.758 57.169 56.400 0.020 0.000 0.852 234 E CB -0.057 29.652 29.700 0.015 0.000 0.783 234 E HN 0.370 nan 8.360 nan 0.000 0.505 235 N N 0.786 119.501 118.700 0.026 0.000 2.321 235 N HA 0.018 4.758 4.740 -0.000 0.000 0.242 235 N C 1.214 176.742 175.510 0.031 0.000 1.141 235 N CA -0.109 52.960 53.050 0.032 0.000 0.864 235 N CB 0.181 38.685 38.487 0.029 0.000 1.100 235 N HN 0.269 nan 8.380 nan 0.000 0.510 236 R N -0.145 120.372 120.500 0.029 0.000 2.083 236 R HA -0.084 4.256 4.340 -0.000 0.000 0.237 236 R C 1.861 178.175 176.300 0.024 0.000 1.137 236 R CA 1.617 57.731 56.100 0.024 0.000 0.951 236 R CB -0.638 29.675 30.300 0.022 0.000 0.851 236 R HN 0.012 nan 8.270 nan 0.000 0.434 237 A N 1.881 124.717 122.820 0.027 0.000 1.859 237 A HA -0.135 4.185 4.320 -0.000 0.000 0.217 237 A C 2.631 180.225 177.584 0.016 0.000 1.198 237 A CA 2.184 54.233 52.037 0.019 0.000 0.629 237 A CB -1.010 18.000 19.000 0.016 0.000 0.830 237 A HN 0.585 nan 8.150 nan 0.000 0.446 238 A N -1.072 121.762 122.820 0.023 0.000 1.930 238 A HA -0.145 4.175 4.320 -0.000 0.000 0.217 238 A C 2.063 179.659 177.584 0.021 0.000 1.175 238 A CA 1.715 53.765 52.037 0.022 0.000 0.627 238 A CB -0.484 18.535 19.000 0.031 0.000 0.815 238 A HN 0.667 nan 8.150 nan 0.000 0.443 239 E N -0.231 119.982 120.200 0.021 0.000 2.047 239 E HA -0.106 4.244 4.350 -0.000 0.000 0.191 239 E C 2.237 178.847 176.600 0.018 0.000 0.987 239 E CA 0.915 57.326 56.400 0.019 0.000 0.799 239 E CB -0.190 29.521 29.700 0.019 0.000 0.752 239 E HN 0.535 nan 8.360 nan 0.000 0.449 240 A N 1.149 123.980 122.820 0.018 0.000 1.930 240 A HA -0.078 4.242 4.320 -0.000 0.000 0.217 240 A C 2.333 179.927 177.584 0.018 0.000 1.175 240 A CA 1.682 53.730 52.037 0.017 0.000 0.627 240 A CB -0.571 18.439 19.000 0.017 0.000 0.815 240 A HN 0.370 nan 8.150 nan 0.000 0.443 241 A N -0.460 122.371 122.820 0.019 0.000 1.933 241 A HA -0.127 4.193 4.320 -0.000 0.000 0.218 241 A C 2.090 179.686 177.584 0.020 0.000 1.175 241 A CA 2.240 54.290 52.037 0.021 0.000 0.628 241 A CB -0.326 18.686 19.000 0.020 0.000 0.814 241 A HN 0.431 nan 8.150 nan 0.000 0.444 242 K N 0.002 120.413 120.400 0.019 0.000 2.076 242 K HA 0.036 4.356 4.320 -0.000 0.000 0.204 242 K C 1.929 178.540 176.600 0.018 0.000 1.051 242 K CA 1.433 57.731 56.287 0.019 0.000 0.949 242 K CB -0.165 32.346 32.500 0.018 0.000 0.726 242 K HN 0.422 nan 8.250 nan 0.000 0.443 243 K N -0.143 120.267 120.400 0.017 0.000 2.063 243 K HA -0.118 4.202 4.320 -0.000 0.000 0.208 243 K C 2.053 178.664 176.600 0.017 0.000 1.048 243 K CA 1.336 57.633 56.287 0.017 0.000 0.928 243 K CB -0.213 32.296 32.500 0.016 0.000 0.713 243 K HN 0.204 nan 8.250 nan 0.000 0.442 244 A N 1.933 124.764 122.820 0.018 0.000 1.902 244 A HA -0.148 4.172 4.320 -0.000 0.000 0.217 244 A C 2.121 179.718 177.584 0.021 0.000 1.181 244 A CA 1.576 53.624 52.037 0.019 0.000 0.623 244 A CB -0.760 18.251 19.000 0.018 0.000 0.818 244 A HN 0.469 nan 8.150 nan 0.000 0.443 245 I N -3.776 116.807 120.570 0.021 0.000 3.001 245 I HA 0.027 4.197 4.170 -0.000 0.000 0.268 245 I C 1.217 177.350 176.117 0.026 0.000 1.267 245 I CA 1.477 62.792 61.300 0.025 0.000 1.472 245 I CB -0.024 37.989 38.000 0.023 0.000 1.089 245 I HN 0.065 nan 8.210 nan 0.000 0.468 246 S N 0.347 116.059 115.700 0.021 0.000 2.568 246 S HA 0.159 4.629 4.470 -0.000 0.000 0.232 246 S C 0.763 175.373 174.600 0.016 0.000 0.975 246 S CA -0.263 57.948 58.200 0.018 0.000 0.949 246 S CB -0.038 63.172 63.200 0.016 0.000 0.829 246 S HN 0.482 nan 8.310 nan 0.000 0.479 247 S N 3.055 118.765 115.700 0.017 0.000 2.546 247 S HA 0.105 4.575 4.470 -0.000 0.000 0.290 247 S C -1.554 173.052 174.600 0.009 0.000 1.290 247 S CA -1.162 57.047 58.200 0.014 0.000 1.069 247 S CB 0.663 63.872 63.200 0.015 0.000 0.846 247 S HN 0.086 nan 8.310 nan 0.000 0.495 248 P HA -0.111 nan 4.420 nan 0.000 0.218 248 P C 1.072 178.367 177.300 -0.008 0.000 1.146 248 P CA 1.139 64.240 63.100 0.001 0.000 0.813 248 P CB 0.013 31.717 31.700 0.007 0.000 0.778 249 L N -2.313 118.906 121.223 -0.006 0.000 2.362 249 L HA -0.088 4.252 4.340 -0.000 0.000 0.219 249 L C 1.111 177.971 176.870 -0.016 0.000 1.134 249 L CA 0.293 55.124 54.840 -0.014 0.000 0.807 249 L CB -0.554 41.501 42.059 -0.007 0.000 0.927 249 L HN 0.017 nan 8.230 nan 0.000 0.447 250 L N 0.407 121.627 121.223 -0.006 0.000 2.397 250 L HA 0.138 4.478 4.340 -0.000 0.000 0.263 250 L C 1.259 178.111 176.870 -0.030 0.000 1.136 250 L CA 0.398 55.238 54.840 0.001 0.000 1.019 250 L CB 0.076 42.155 42.059 0.033 0.000 1.352 250 L HN 0.047 nan 8.230 nan 0.000 0.420 251 E N 1.729 121.884 120.200 -0.075 0.000 2.274 251 E HA 0.035 4.385 4.350 -0.000 0.000 0.194 251 E C 0.466 176.993 176.600 -0.122 0.000 0.996 251 E CA 0.566 56.912 56.400 -0.091 0.000 0.840 251 E CB 0.292 29.931 29.700 -0.102 0.000 0.772 251 E HN 0.703 nan 8.360 nan 0.000 0.491 252 A N 0.924 123.625 122.820 -0.198 0.000 2.306 252 A HA 0.651 4.971 4.320 -0.000 0.000 0.330 252 A C -0.230 177.356 177.584 0.004 0.000 1.146 252 A CA -0.434 51.489 52.037 -0.189 0.000 0.827 252 A CB 1.025 19.693 19.000 -0.552 0.000 1.178 252 A HN 0.142 nan 8.150 nan 0.000 0.490 253 A N 1.004 123.866 122.820 0.071 0.000 2.445 253 A HA 0.387 4.707 4.320 -0.000 0.000 0.242 253 A C 1.069 178.781 177.584 0.213 0.000 1.075 253 A CA -0.011 52.092 52.037 0.110 0.000 0.777 253 A CB -0.204 18.840 19.000 0.073 0.000 1.013 253 A HN 1.245 nan 8.150 nan 0.000 0.493 254 I N 0.614 121.272 120.570 0.146 0.000 2.454 254 I HA -0.228 3.942 4.170 -0.000 0.000 0.254 254 I C 1.693 177.832 176.117 0.036 0.000 1.156 254 I CA 2.147 63.512 61.300 0.109 0.000 1.433 254 I CB -0.113 37.917 38.000 0.049 0.000 1.082 254 I HN 0.860 nan 8.210 nan 0.000 0.432 255 D N -0.086 120.340 120.400 0.044 0.000 2.310 255 D HA -0.128 4.512 4.640 -0.000 0.000 0.212 255 D C 2.072 178.378 176.300 0.010 0.000 0.965 255 D CA 1.057 55.065 54.000 0.012 0.000 0.879 255 D CB -1.138 39.674 40.800 0.020 0.000 0.921 255 D HN 0.375 nan 8.370 nan 0.000 0.510 256 G N 0.037 108.886 108.800 0.082 0.000 2.484 256 G HA2 0.091 4.051 3.960 -0.000 0.000 0.218 256 G HA3 0.091 4.051 3.960 -0.000 0.000 0.218 256 G C 0.735 175.555 174.900 -0.134 0.000 1.130 256 G CA 0.379 45.550 45.100 0.119 0.000 0.784 256 G HN 0.578 nan 8.290 nan 0.000 0.543 257 A N 0.069 122.633 122.820 -0.427 0.000 2.409 257 A HA 0.453 4.773 4.320 -0.000 0.000 0.262 257 A C 1.191 178.546 177.584 -0.382 0.000 1.113 257 A CA 0.072 51.633 52.037 -0.794 0.000 0.790 257 A CB 0.706 19.208 19.000 -0.830 0.000 1.046 257 A HN 0.354 nan 8.150 nan 0.000 0.496 258 Q N 2.252 121.855 119.800 -0.328 0.000 2.311 258 Q HA 0.101 4.441 4.340 -0.000 0.000 0.203 258 Q C 0.657 176.549 176.000 -0.179 0.000 0.954 258 Q CA 1.100 56.790 55.803 -0.189 0.000 0.885 258 Q CB 0.084 28.742 28.738 -0.133 0.000 0.963 258 Q HN 0.844 nan 8.270 nan 0.000 0.471 259 G N -0.148 108.517 108.800 -0.225 0.000 2.591 259 G HA2 0.549 4.509 3.960 -0.000 0.000 0.306 259 G HA3 0.549 4.509 3.960 -0.000 0.000 0.306 259 G C -1.780 172.999 174.900 -0.202 0.000 1.334 259 G CA -0.393 44.599 45.100 -0.181 0.000 0.981 259 G HN 0.041 nan 8.290 nan 0.000 0.491 260 V N 2.520 122.320 119.914 -0.189 0.000 2.612 260 V HA 0.465 4.585 4.120 -0.000 0.000 0.301 260 V C -0.441 175.525 176.094 -0.212 0.000 1.059 260 V CA -0.686 61.499 62.300 -0.192 0.000 0.886 260 V CB 1.644 33.343 31.823 -0.207 0.000 1.007 260 V HN 0.805 nan 8.190 nan 0.000 0.426 261 L N 5.542 126.672 121.223 -0.155 0.000 2.309 261 L HA 0.783 5.123 4.340 -0.000 0.000 0.282 261 L C -0.473 176.317 176.870 -0.133 0.000 1.036 261 L CA -0.277 54.476 54.840 -0.146 0.000 0.806 261 L CB 1.395 43.406 42.059 -0.080 0.000 1.220 261 L HN 0.807 nan 8.230 nan 0.000 0.429 262 M N 5.458 124.972 119.600 -0.144 0.000 2.326 262 M HA 0.386 4.866 4.480 -0.000 0.000 0.306 262 M C -1.714 174.588 176.300 0.004 0.000 1.054 262 M CA -0.550 54.711 55.300 -0.065 0.000 0.922 262 M CB 1.563 34.124 32.600 -0.065 0.000 1.632 262 M HN 0.623 nan 8.290 nan 0.000 0.436 263 N N 5.759 124.467 118.700 0.014 0.000 2.443 263 N HA 0.405 5.145 4.740 -0.000 0.000 0.269 263 N C -2.026 173.502 175.510 0.030 0.000 0.985 263 N CA -0.333 52.732 53.050 0.024 0.000 0.921 263 N CB 1.466 39.958 38.487 0.009 0.000 1.195 263 N HN 0.903 nan 8.380 nan 0.000 0.492 264 I N 2.859 123.452 120.570 0.040 0.000 2.339 264 I HA 0.385 4.555 4.170 -0.000 0.000 0.290 264 I C -0.702 175.427 176.117 0.020 0.000 0.994 264 I CA -0.089 61.228 61.300 0.030 0.000 1.191 264 I CB 0.975 38.994 38.000 0.032 0.000 1.343 264 I HN 0.339 nan 8.210 nan 0.000 0.458 265 T N 5.421 119.983 114.554 0.014 0.000 2.856 265 T HA 0.849 5.199 4.350 -0.000 0.000 0.283 265 T C -0.108 174.598 174.700 0.010 0.000 1.008 265 T CA -0.636 61.470 62.100 0.010 0.000 0.997 265 T CB 1.743 70.615 68.868 0.007 0.000 0.992 265 T HN 0.847 nan 8.240 nan 0.000 0.454 266 G N 0.251 109.057 108.800 0.009 0.000 2.663 266 G HA2 0.680 4.640 3.960 -0.000 0.000 0.299 266 G HA3 0.680 4.640 3.960 -0.000 0.000 0.299 266 G C -0.334 174.571 174.900 0.009 0.000 1.372 266 G CA -0.331 44.775 45.100 0.010 0.000 0.781 266 G HN 0.891 nan 8.290 nan 0.000 0.491 267 G N -1.642 107.164 108.800 0.010 0.000 2.525 267 G HA2 0.456 4.416 3.960 -0.000 0.000 0.287 267 G HA3 0.456 4.416 3.960 -0.000 0.000 0.287 267 G C 1.420 176.325 174.900 0.009 0.000 1.350 267 G CA 0.985 46.091 45.100 0.009 0.000 1.039 267 G HN 1.335 nan 8.290 nan 0.000 0.513 268 T N -1.427 113.132 114.554 0.008 0.000 2.929 268 T HA -0.184 4.166 4.350 -0.000 0.000 0.271 268 T C 1.594 176.299 174.700 0.009 0.000 1.085 268 T CA 1.550 63.655 62.100 0.008 0.000 1.125 268 T CB -0.286 68.586 68.868 0.007 0.000 0.874 268 T HN 0.543 nan 8.240 nan 0.000 0.494 269 N N 0.915 119.621 118.700 0.011 0.000 2.383 269 N HA 0.088 4.828 4.740 -0.000 0.000 0.192 269 N C 0.315 175.835 175.510 0.016 0.000 1.141 269 N CA -0.354 52.703 53.050 0.013 0.000 0.851 269 N CB -0.703 37.791 38.487 0.013 0.000 0.976 269 N HN 0.408 nan 8.380 nan 0.000 0.465 270 L N 1.981 123.212 121.223 0.014 0.000 2.559 270 L HA 0.111 4.451 4.340 -0.000 0.000 0.274 270 L C 0.253 177.133 176.870 0.018 0.000 1.205 270 L CA -0.113 54.736 54.840 0.015 0.000 0.907 270 L CB 0.085 42.151 42.059 0.011 0.000 1.153 270 L HN 0.333 nan 8.230 nan 0.000 0.490 271 S N 4.381 120.097 115.700 0.026 0.000 2.593 271 S HA 0.343 4.813 4.470 -0.000 0.000 0.297 271 S C 0.869 175.490 174.600 0.035 0.000 1.112 271 S CA -0.712 57.511 58.200 0.037 0.000 1.043 271 S CB 1.322 64.558 63.200 0.059 0.000 1.054 271 S HN 0.737 nan 8.310 nan 0.000 0.516 272 L N 1.952 123.199 121.223 0.040 0.000 2.043 272 L HA -0.062 4.278 4.340 -0.000 0.000 0.212 272 L C 2.019 178.909 176.870 0.034 0.000 1.075 272 L CA 2.067 56.924 54.840 0.029 0.000 0.752 272 L CB -1.283 40.801 42.059 0.042 0.000 0.891 272 L HN 0.933 nan 8.230 nan 0.000 0.432 273 Y N 0.263 120.552 120.300 -0.019 0.000 2.293 273 Y HA -0.177 4.373 4.550 -0.000 0.000 0.291 273 Y C 2.422 178.312 175.900 -0.016 0.000 1.137 273 Y CA 1.826 59.915 58.100 -0.019 0.000 1.202 273 Y CB -0.021 38.431 38.460 -0.013 0.000 0.990 273 Y HN 0.394 nan 8.280 nan 0.000 0.537 274 E N -0.995 119.217 120.200 0.019 0.000 2.047 274 E HA -0.192 4.158 4.350 -0.000 0.000 0.191 274 E C 2.269 178.814 176.600 -0.091 0.000 0.987 274 E CA 1.563 57.948 56.400 -0.025 0.000 0.799 274 E CB -0.314 29.400 29.700 0.023 0.000 0.752 274 E HN 0.248 nan 8.360 nan 0.000 0.449 275 V N 1.357 121.224 119.914 -0.079 0.000 2.252 275 V HA -0.328 3.792 4.120 -0.000 0.000 0.249 275 V C 2.515 178.512 176.094 -0.161 0.000 1.056 275 V CA 2.261 64.507 62.300 -0.090 0.000 1.022 275 V CB -0.547 31.231 31.823 -0.075 0.000 0.641 275 V HN 0.246 nan 8.190 nan 0.000 0.445 276 Q N 0.183 119.837 119.800 -0.242 0.000 2.096 276 Q HA -0.245 4.095 4.340 -0.000 0.000 0.204 276 Q C 2.165 177.956 176.000 -0.349 0.000 0.982 276 Q CA 2.405 58.014 55.803 -0.324 0.000 0.850 276 Q CB -0.383 28.119 28.738 -0.395 0.000 0.901 276 Q HN 0.730 nan 8.270 nan 0.000 0.422 277 E N -0.986 118.957 120.200 -0.428 0.000 2.031 277 E HA -0.192 4.158 4.350 -0.000 0.000 0.193 277 E C 1.822 178.345 176.600 -0.129 0.000 0.994 277 E CA 1.045 57.263 56.400 -0.303 0.000 0.800 277 E CB -0.302 29.247 29.700 -0.252 0.000 0.752 277 E HN 0.452 nan 8.360 nan 0.000 0.447 278 A N 1.351 124.120 122.820 -0.086 0.000 1.883 278 A HA -0.195 4.125 4.320 -0.000 0.000 0.217 278 A C 2.437 180.037 177.584 0.026 0.000 1.186 278 A CA 2.192 54.219 52.037 -0.016 0.000 0.624 278 A CB -1.015 17.986 19.000 0.001 0.000 0.822 278 A HN 0.435 nan 8.150 nan 0.000 0.444 279 A N -0.475 122.355 122.820 0.016 0.000 1.940 279 A HA -0.229 4.091 4.320 -0.000 0.000 0.219 279 A C 1.864 179.525 177.584 0.129 0.000 1.176 279 A CA 2.334 54.446 52.037 0.126 0.000 0.631 279 A CB -0.654 18.229 19.000 -0.195 0.000 0.814 279 A HN 0.558 nan 8.150 nan 0.000 0.446 280 D N -0.626 119.771 120.400 -0.005 0.000 2.162 280 D HA -0.029 4.611 4.640 -0.000 0.000 0.203 280 D C 1.709 178.025 176.300 0.027 0.000 0.967 280 D CA 0.888 54.888 54.000 0.000 0.000 0.840 280 D CB -0.174 40.589 40.800 -0.061 0.000 0.972 280 D HN 0.460 nan 8.370 nan 0.000 0.482 281 I N -0.338 120.243 120.570 0.018 0.000 2.142 281 I HA -0.254 3.916 4.170 -0.000 0.000 0.240 281 I C 2.408 178.548 176.117 0.038 0.000 1.078 281 I CA 0.683 61.998 61.300 0.024 0.000 1.343 281 I CB -0.216 37.794 38.000 0.018 0.000 1.046 281 I HN -0.047 nan 8.210 nan 0.000 0.405 282 V N 0.917 120.864 119.914 0.055 0.000 2.332 282 V HA -0.325 3.795 4.120 -0.000 0.000 0.248 282 V C 2.641 178.761 176.094 0.044 0.000 1.055 282 V CA 2.083 64.411 62.300 0.046 0.000 1.038 282 V CB -1.071 30.781 31.823 0.048 0.000 0.651 282 V HN 0.527 nan 8.190 nan 0.000 0.450 283 A N -0.821 122.058 122.820 0.098 0.000 1.969 283 A HA -0.176 4.144 4.320 -0.000 0.000 0.218 283 A C 2.450 180.062 177.584 0.047 0.000 1.169 283 A CA 2.029 54.119 52.037 0.088 0.000 0.635 283 A CB -0.560 18.550 19.000 0.183 0.000 0.810 283 A HN 0.497 nan 8.150 nan 0.000 0.445 284 S N -0.435 115.291 115.700 0.042 0.000 2.423 284 S HA 0.072 4.542 4.470 -0.000 0.000 0.231 284 S C 2.025 176.637 174.600 0.020 0.000 1.014 284 S CA 0.880 59.096 58.200 0.027 0.000 0.965 284 S CB -0.209 63.005 63.200 0.023 0.000 0.785 284 S HN 0.758 nan 8.310 nan 0.000 0.495 285 A N 0.700 123.531 122.820 0.019 0.000 2.169 285 A HA 0.292 4.612 4.320 -0.000 0.000 0.212 285 A C 1.229 178.817 177.584 0.007 0.000 1.153 285 A CA 0.181 52.226 52.037 0.014 0.000 0.756 285 A CB 0.037 19.047 19.000 0.017 0.000 0.813 285 A HN 0.349 nan 8.150 nan 0.000 0.471 286 S N -0.400 115.299 115.700 -0.002 0.000 2.730 286 S HA 0.353 4.823 4.470 -0.000 0.000 0.284 286 S C -0.368 174.221 174.600 -0.019 0.000 1.153 286 S CA -0.615 57.571 58.200 -0.022 0.000 0.995 286 S CB 1.048 64.221 63.200 -0.046 0.000 1.058 286 S HN 0.507 nan 8.310 nan 0.000 0.552 287 D N 0.603 120.983 120.400 -0.034 0.000 2.443 287 D HA -0.003 4.637 4.640 -0.000 0.000 0.239 287 D C 1.182 177.469 176.300 -0.021 0.000 1.136 287 D CA 0.249 54.232 54.000 -0.027 0.000 0.879 287 D CB 0.548 41.323 40.800 -0.042 0.000 1.195 287 D HN 0.439 nan 8.370 nan 0.000 0.443 288 Q N 1.783 121.576 119.800 -0.011 0.000 2.248 288 Q HA -0.220 4.120 4.340 -0.000 0.000 0.208 288 Q C 0.166 176.161 176.000 -0.009 0.000 0.984 288 Q CA 1.588 57.388 55.803 -0.005 0.000 0.875 288 Q CB 0.124 28.862 28.738 -0.001 0.000 0.910 288 Q HN 0.607 nan 8.270 nan 0.000 0.433 289 D N -0.702 119.687 120.400 -0.018 0.000 2.424 289 D HA 0.102 4.742 4.640 -0.000 0.000 0.220 289 D C -0.390 175.887 176.300 -0.038 0.000 1.150 289 D CA -0.157 53.830 54.000 -0.022 0.000 0.831 289 D CB 0.915 41.703 40.800 -0.020 0.000 0.981 289 D HN -0.043 nan 8.370 nan 0.000 0.500 290 V N 1.407 121.291 119.914 -0.050 0.000 2.928 290 V HA -0.065 4.055 4.120 -0.000 0.000 0.307 290 V C 0.106 176.154 176.094 -0.076 0.000 1.105 290 V CA 0.144 62.396 62.300 -0.080 0.000 1.223 290 V CB 0.802 32.566 31.823 -0.098 0.000 0.930 290 V HN 0.211 nan 8.190 nan 0.000 0.499 291 N N 6.356 124.999 118.700 -0.095 0.000 2.485 291 N HA 0.341 5.081 4.740 -0.000 0.000 0.243 291 N C -0.799 174.626 175.510 -0.141 0.000 0.987 291 N CA -0.227 52.769 53.050 -0.090 0.000 0.940 291 N CB 0.819 39.262 38.487 -0.074 0.000 1.122 291 N HN 0.785 nan 8.380 nan 0.000 0.509 292 M N 5.550 125.045 119.600 -0.174 0.000 2.243 292 M HA 0.481 4.961 4.480 -0.000 0.000 0.324 292 M C -1.121 174.935 176.300 -0.406 0.000 1.031 292 M CA -0.868 54.215 55.300 -0.361 0.000 0.949 292 M CB 1.029 33.328 32.600 -0.501 0.000 1.615 292 M HN 0.526 nan 8.290 nan 0.000 0.430 293 I N 1.687 122.010 120.570 -0.412 0.000 2.436 293 I HA 0.583 4.753 4.170 -0.000 0.000 0.289 293 I C -1.874 174.078 176.117 -0.275 0.000 1.010 293 I CA -0.665 60.497 61.300 -0.229 0.000 1.098 293 I CB 1.350 39.299 38.000 -0.085 0.000 1.266 293 I HN 0.615 nan 8.210 nan 0.000 0.434 294 F N 3.985 123.917 119.950 -0.029 0.000 2.480 294 F HA 0.877 5.404 4.527 0.000 0.000 0.329 294 F C 0.765 176.548 175.800 -0.029 0.000 1.091 294 F CA -0.930 57.052 58.000 -0.029 0.000 0.972 294 F CB 2.145 41.127 39.000 -0.031 0.000 1.150 294 F HN 0.671 nan 8.300 nan 0.000 0.467 295 G N 0.157 109.054 108.800 0.163 0.000 2.619 295 G HA2 0.562 4.522 3.960 -0.000 0.000 0.296 295 G HA3 0.562 4.522 3.960 -0.000 0.000 0.296 295 G C -1.858 173.081 174.900 0.064 0.000 1.334 295 G CA -0.869 44.279 45.100 0.081 0.000 0.934 295 G HN 0.624 nan 8.290 nan 0.000 0.476 296 S N -1.074 114.647 115.700 0.034 0.000 2.548 296 S HA 0.687 5.157 4.470 -0.000 0.000 0.276 296 S C -1.142 173.464 174.600 0.011 0.000 1.129 296 S CA -0.457 57.756 58.200 0.022 0.000 0.931 296 S CB 1.552 64.759 63.200 0.013 0.000 1.068 296 S HN 1.714 nan 8.310 nan 0.000 0.480 297 V N 5.040 124.960 119.914 0.009 0.000 2.925 297 V HA 0.702 4.822 4.120 -0.000 0.000 0.311 297 V C -1.709 174.388 176.094 0.006 0.000 1.104 297 V CA -0.885 61.418 62.300 0.005 0.000 0.954 297 V CB 1.802 33.626 31.823 0.002 0.000 1.022 297 V HN 0.789 nan 8.190 nan 0.000 0.427 298 I N 5.121 125.694 120.570 0.005 0.000 2.331 298 I HA 0.483 4.653 4.170 -0.000 0.000 0.292 298 I C -0.033 176.087 176.117 0.006 0.000 0.998 298 I CA -0.088 61.216 61.300 0.006 0.000 1.267 298 I CB 1.165 39.169 38.000 0.006 0.000 1.386 298 I HN 0.751 nan 8.210 nan 0.000 0.476 299 N N 5.175 123.878 118.700 0.006 0.000 2.479 299 N HA 0.171 4.911 4.740 -0.000 0.000 0.261 299 N C 0.691 176.205 175.510 0.007 0.000 0.979 299 N CA -0.236 52.818 53.050 0.006 0.000 0.930 299 N CB 1.512 40.003 38.487 0.006 0.000 1.172 299 N HN 0.362 nan 8.380 nan 0.000 0.499 300 E N 2.439 122.643 120.200 0.007 0.000 2.118 300 E HA -0.140 4.210 4.350 -0.000 0.000 0.195 300 E C 0.999 177.603 176.600 0.007 0.000 0.992 300 E CA 1.632 58.037 56.400 0.007 0.000 0.804 300 E CB -0.030 29.674 29.700 0.007 0.000 0.741 300 E HN 0.666 nan 8.360 nan 0.000 0.458 301 N N -0.052 118.652 118.700 0.007 0.000 2.223 301 N HA -0.066 4.674 4.740 -0.000 0.000 0.185 301 N C -0.033 175.481 175.510 0.007 0.000 1.016 301 N CA 0.224 53.278 53.050 0.007 0.000 0.863 301 N CB -0.085 38.407 38.487 0.007 0.000 0.983 301 N HN 0.066 nan 8.380 nan 0.000 0.429 302 L N 1.081 122.309 121.223 0.007 0.000 2.483 302 L HA -0.022 4.318 4.340 -0.000 0.000 0.276 302 L C 1.151 178.026 176.870 0.008 0.000 1.213 302 L CA 0.507 55.352 54.840 0.008 0.000 0.843 302 L CB 0.759 42.822 42.059 0.008 0.000 1.107 302 L HN 0.193 nan 8.230 nan 0.000 0.487 303 K N 0.962 121.367 120.400 0.008 0.000 2.469 303 K HA 0.056 4.376 4.320 -0.000 0.000 0.228 303 K C 0.530 177.135 176.600 0.009 0.000 1.266 303 K CA 0.004 56.296 56.287 0.008 0.000 0.775 303 K CB 0.148 32.652 32.500 0.007 0.000 1.582 303 K HN 0.522 nan 8.250 nan 0.000 0.415 304 D N 1.136 121.541 120.400 0.009 0.000 2.369 304 D HA 0.021 4.661 4.640 -0.000 0.000 0.211 304 D C -0.507 175.799 176.300 0.011 0.000 1.077 304 D CA 0.085 54.092 54.000 0.010 0.000 0.842 304 D CB 0.656 41.462 40.800 0.010 0.000 0.947 304 D HN 0.077 nan 8.370 nan 0.000 0.509 305 E N 0.925 121.131 120.200 0.011 0.000 2.216 305 E HA 0.308 4.658 4.350 -0.000 0.000 0.279 305 E C -0.381 176.226 176.600 0.012 0.000 0.997 305 E CA -0.711 55.695 56.400 0.011 0.000 0.817 305 E CB 1.086 30.792 29.700 0.010 0.000 1.096 305 E HN 0.273 nan 8.360 nan 0.000 0.393 306 I N 0.768 121.346 120.570 0.013 0.000 2.648 306 I HA 0.594 4.764 4.170 -0.000 0.000 0.304 306 I C -1.175 174.950 176.117 0.013 0.000 1.009 306 I CA -0.973 60.335 61.300 0.013 0.000 1.114 306 I CB 1.925 39.933 38.000 0.014 0.000 1.293 306 I HN 0.177 nan 8.210 nan 0.000 0.449 307 V N 5.528 125.449 119.914 0.012 0.000 2.487 307 V HA 0.456 4.576 4.120 -0.000 0.000 0.298 307 V C -0.103 175.999 176.094 0.014 0.000 1.028 307 V CA -0.636 61.671 62.300 0.012 0.000 0.860 307 V CB 1.585 33.413 31.823 0.010 0.000 0.991 307 V HN 0.590 nan 8.190 nan 0.000 0.427 308 V N 3.739 123.662 119.914 0.015 0.000 2.409 308 V HA 0.558 4.678 4.120 -0.000 0.000 0.291 308 V C 0.109 176.212 176.094 0.015 0.000 1.020 308 V CA -0.166 62.145 62.300 0.018 0.000 0.848 308 V CB 2.096 33.931 31.823 0.021 0.000 0.990 308 V HN 0.984 nan 8.190 nan 0.000 0.430 309 T N 4.394 118.956 114.554 0.013 0.000 2.807 309 T HA 0.660 5.010 4.350 -0.000 0.000 0.279 309 T C -0.508 174.195 174.700 0.004 0.000 0.993 309 T CA -0.463 61.642 62.100 0.010 0.000 0.970 309 T CB 1.826 70.698 68.868 0.007 0.000 0.950 309 T HN 0.323 nan 8.240 nan 0.000 0.441 310 V N 4.349 124.266 119.914 0.004 0.000 2.495 310 V HA 0.502 4.622 4.120 -0.000 0.000 0.298 310 V C -0.662 175.435 176.094 0.005 0.000 1.031 310 V CA -0.963 61.332 62.300 -0.008 0.000 0.871 310 V CB 1.735 33.554 31.823 -0.007 0.000 0.988 310 V HN 0.729 nan 8.190 nan 0.000 0.432 311 I N 3.993 124.559 120.570 -0.007 0.000 2.355 311 I HA 0.633 4.803 4.170 -0.000 0.000 0.288 311 I C 0.399 176.511 176.117 -0.008 0.000 0.999 311 I CA -0.520 60.787 61.300 0.012 0.000 1.163 311 I CB 1.364 39.373 38.000 0.015 0.000 1.316 311 I HN 0.705 nan 8.210 nan 0.000 0.454 312 A N 5.374 128.218 122.820 0.039 0.000 2.288 312 A HA 0.796 5.116 4.320 -0.000 0.000 0.320 312 A C 0.245 177.810 177.584 -0.032 0.000 1.217 312 A CA -0.342 51.674 52.037 -0.035 0.000 0.840 312 A CB 0.814 19.852 19.000 0.063 0.000 1.179 312 A HN 0.774 nan 8.150 nan 0.000 0.504 313 T N -1.297 113.129 114.554 -0.214 0.000 2.916 313 T HA 0.669 5.019 4.350 -0.000 0.000 0.292 313 T C 0.561 175.093 174.700 -0.281 0.000 1.064 313 T CA 0.085 62.103 62.100 -0.138 0.000 1.011 313 T CB 1.337 70.168 68.868 -0.062 0.000 1.152 313 T HN 2.418 nan 8.240 nan 0.000 0.510 314 G N 0.588 109.328 108.800 -0.101 0.000 2.256 314 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.272 314 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.272 314 G C 0.219 175.051 174.900 -0.112 0.000 1.076 314 G CA 0.181 45.230 45.100 -0.084 0.000 0.882 314 G HN 0.686 nan 8.290 nan 0.000 0.497 315 F N -0.553 119.387 119.950 -0.016 0.000 2.365 315 F HA 0.233 4.760 4.527 0.000 0.000 0.300 315 F C 2.038 177.831 175.800 -0.012 0.000 1.090 315 F CA 0.950 58.941 58.000 -0.014 0.000 1.408 315 F CB -0.000 38.992 39.000 -0.014 0.000 1.060 315 F HN 0.280 nan 8.300 nan 0.000 0.534 316 L N 0.000 121.308 121.223 0.142 0.000 2.949 316 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 316 L CA 0.000 54.889 54.840 0.082 0.000 0.813 316 L CB 0.000 42.100 42.059 0.068 0.000 0.961 316 L HN 0.000 nan 8.230 nan 0.000 0.502