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 2yzw_1_A DATA FIRST_RESID 4 DATA SEQUENCE LKERQDRRLG AFLGLAVGDA LGAQVEGLPK GTFPEVREMK GGGPHRLPPG DATA SEQUENCE FWTDDTSQAL CLAESLLQRG FDPKDQMDRY LRWYREGYXX XXXXXXXXXX DATA SEQUENCE ATRRALERYA ATGDPYAGDE AGAGNGPLMR LAPLVLAYEN HPDLLSLARR DATA SEQUENCE AARTTHGARE ALEATEVLAW LLREALRGAP KEALLALEPF RGADLHPALR DATA SEQUENCE RVVEGGFWEA PEEGPGYAPG TLAAALWAFA RGRDFEEGMR LAVNLGGDAD DATA SEQUENCE TVGAVYGQLA GAYYGLGAIP GRWLRALHLR EEMEALALAL YRMSM 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 4 L HA 0.000 nan 4.340 nan 0.000 0.249 4 L C 0.000 176.888 176.870 0.030 0.000 1.165 4 L CA 0.000 54.858 54.840 0.029 0.000 0.813 4 L CB 0.000 42.068 42.059 0.015 0.000 0.961 5 K N 0.630 121.035 120.400 0.008 0.000 2.288 5 K HA -0.105 4.179 4.320 -0.061 0.000 0.201 5 K C 1.469 178.051 176.600 -0.030 0.000 1.048 5 K CA 1.188 57.472 56.287 -0.005 0.000 0.956 5 K CB 0.328 32.821 32.500 -0.011 0.000 0.746 5 K HN 0.611 nan 8.250 nan 0.000 0.461 6 E N 1.457 121.639 120.200 -0.030 0.000 2.077 6 E HA -0.191 4.122 4.350 -0.061 0.000 0.193 6 E C 1.799 178.353 176.600 -0.078 0.000 0.989 6 E CA 1.259 57.630 56.400 -0.049 0.000 0.800 6 E CB 0.123 29.799 29.700 -0.040 0.000 0.746 6 E HN 0.332 nan 8.360 nan 0.000 0.452 7 R N -0.108 120.353 120.500 -0.066 0.000 2.073 7 R HA -0.061 4.242 4.340 -0.061 0.000 0.229 7 R C 2.635 178.750 176.300 -0.307 0.000 1.120 7 R CA 1.292 57.316 56.100 -0.127 0.000 0.967 7 R CB -0.210 30.094 30.300 0.006 0.000 0.862 7 R HN 0.285 nan 8.270 nan 0.000 0.436 8 Q N 0.439 120.116 119.800 -0.204 0.000 2.124 8 Q HA -0.195 4.108 4.340 -0.061 0.000 0.202 8 Q C 1.560 177.433 176.000 -0.212 0.000 0.977 8 Q CA 1.563 57.212 55.803 -0.257 0.000 0.850 8 Q CB -0.146 28.580 28.738 -0.020 0.000 0.901 8 Q HN 0.294 nan 8.270 nan 0.000 0.429 9 D N 0.602 120.917 120.400 -0.141 0.000 2.149 9 D HA -0.168 4.435 4.640 -0.061 0.000 0.198 9 D C 1.754 177.980 176.300 -0.124 0.000 0.990 9 D CA 1.147 55.081 54.000 -0.109 0.000 0.839 9 D CB 0.181 40.931 40.800 -0.082 0.000 0.948 9 D HN 0.103 nan 8.370 nan 0.000 0.460 10 R N -0.683 119.719 120.500 -0.164 0.000 2.073 10 R HA 0.005 4.308 4.340 -0.061 0.000 0.229 10 R C 2.296 178.504 176.300 -0.152 0.000 1.120 10 R CA 0.922 56.932 56.100 -0.149 0.000 0.967 10 R CB -0.043 30.155 30.300 -0.170 0.000 0.862 10 R HN 0.063 nan 8.270 nan 0.000 0.436 11 R N 0.456 120.815 120.500 -0.235 0.000 2.075 11 R HA 0.013 4.317 4.340 -0.061 0.000 0.232 11 R C 2.155 178.424 176.300 -0.052 0.000 1.126 11 R CA 0.906 56.901 56.100 -0.175 0.000 0.963 11 R CB -0.519 29.599 30.300 -0.304 0.000 0.858 11 R HN 0.113 nan 8.270 nan 0.000 0.435 12 L N -0.507 120.673 121.223 -0.073 0.000 2.093 12 L HA -0.006 4.297 4.340 -0.061 0.000 0.208 12 L C 2.179 179.042 176.870 -0.011 0.000 1.085 12 L CA 2.070 56.889 54.840 -0.034 0.000 0.755 12 L CB -1.490 40.530 42.059 -0.064 0.000 0.904 12 L HN 0.376 nan 8.230 nan 0.000 0.435 13 G N -0.365 108.411 108.800 -0.041 0.000 2.418 13 G HA2 -0.216 3.708 3.960 -0.061 0.000 0.217 13 G HA3 -0.216 3.708 3.960 -0.061 0.000 0.217 13 G C 1.776 176.688 174.900 0.019 0.000 1.158 13 G CA 0.905 45.980 45.100 -0.041 0.000 0.771 13 G HN 0.468 nan 8.290 nan 0.000 0.545 14 A N 0.099 122.929 122.820 0.017 0.000 1.902 14 A HA 0.097 4.380 4.320 -0.061 0.000 0.217 14 A C 2.209 179.827 177.584 0.057 0.000 1.181 14 A CA 1.375 53.420 52.037 0.014 0.000 0.623 14 A CB -0.511 18.463 19.000 -0.044 0.000 0.818 14 A HN 0.400 nan 8.150 nan 0.000 0.443 15 F N -0.056 119.853 119.950 -0.067 0.000 2.098 15 F HA -0.080 4.465 4.527 0.030 0.000 0.294 15 F C 2.028 177.781 175.800 -0.080 0.000 1.107 15 F CA 0.806 58.757 58.000 -0.081 0.000 1.234 15 F CB 0.078 39.026 39.000 -0.088 0.000 1.002 15 F HN 0.058 nan 8.300 nan 0.000 0.472 16 L N 0.131 121.487 121.223 0.222 0.000 2.141 16 L HA -0.130 4.174 4.340 -0.061 0.000 0.209 16 L C 2.694 179.644 176.870 0.133 0.000 1.094 16 L CA 1.743 56.646 54.840 0.106 0.000 0.763 16 L CB -2.248 39.820 42.059 0.015 0.000 0.908 16 L HN 0.305 nan 8.230 nan 0.000 0.437 17 G N -0.193 108.695 108.800 0.146 0.000 2.422 17 G HA2 -0.252 3.671 3.960 -0.061 0.000 0.218 17 G HA3 -0.252 3.671 3.960 -0.061 0.000 0.218 17 G C 1.777 176.837 174.900 0.266 0.000 1.146 17 G CA 0.563 45.840 45.100 0.295 0.000 0.769 17 G HN 0.328 nan 8.290 nan 0.000 0.547 18 L N 0.527 121.831 121.223 0.135 0.000 1.994 18 L HA -0.024 4.280 4.340 -0.061 0.000 0.208 18 L C 3.178 180.079 176.870 0.053 0.000 1.071 18 L CA 1.790 56.660 54.840 0.049 0.000 0.745 18 L CB -0.302 41.717 42.059 -0.068 0.000 0.892 18 L HN 0.278 nan 8.230 nan 0.000 0.431 19 A N -0.868 121.974 122.820 0.036 0.000 1.933 19 A HA -0.149 4.134 4.320 -0.061 0.000 0.218 19 A C 2.185 179.858 177.584 0.149 0.000 1.175 19 A CA 1.756 53.786 52.037 -0.011 0.000 0.628 19 A CB -0.922 17.987 19.000 -0.152 0.000 0.814 19 A HN 0.348 nan 8.150 nan 0.000 0.444 20 V N -0.097 119.924 119.914 0.179 0.000 2.343 20 V HA -0.196 3.887 4.120 -0.061 0.000 0.247 20 V C 2.793 178.953 176.094 0.110 0.000 1.051 20 V CA 2.035 64.444 62.300 0.182 0.000 1.036 20 V CB -1.351 30.655 31.823 0.305 0.000 0.654 20 V HN 0.615 nan 8.190 nan 0.000 0.451 21 G N -0.586 108.311 108.800 0.163 0.000 2.408 21 G HA2 -0.297 3.626 3.960 -0.061 0.000 0.217 21 G HA3 -0.297 3.626 3.960 -0.061 0.000 0.217 21 G C 1.362 176.310 174.900 0.080 0.000 1.150 21 G CA 1.018 46.185 45.100 0.112 0.000 0.776 21 G HN 0.542 nan 8.290 nan 0.000 0.542 22 D N 1.150 121.615 120.400 0.108 0.000 2.084 22 D HA -0.020 4.583 4.640 -0.061 0.000 0.194 22 D C 2.750 179.143 176.300 0.156 0.000 0.990 22 D CA 1.506 55.585 54.000 0.131 0.000 0.826 22 D CB -0.514 40.379 40.800 0.156 0.000 0.971 22 D HN 0.209 nan 8.370 nan 0.000 0.453 23 A N 0.375 123.311 122.820 0.192 0.000 1.877 23 A HA -0.097 4.186 4.320 -0.061 0.000 0.216 23 A C 2.639 180.250 177.584 0.046 0.000 1.186 23 A CA 1.291 53.426 52.037 0.164 0.000 0.620 23 A CB -0.897 18.222 19.000 0.198 0.000 0.822 23 A HN 0.370 nan 8.150 nan 0.000 0.443 24 L N -0.849 120.349 121.223 -0.041 0.000 2.017 24 L HA -0.120 4.184 4.340 -0.061 0.000 0.208 24 L C 2.860 179.696 176.870 -0.057 0.000 1.073 24 L CA 1.217 55.980 54.840 -0.128 0.000 0.745 24 L CB -0.833 41.048 42.059 -0.296 0.000 0.894 24 L HN 0.499 nan 8.230 nan 0.000 0.432 25 G N -0.684 108.105 108.800 -0.019 0.000 2.432 25 G HA2 -0.221 3.703 3.960 -0.061 0.000 0.219 25 G HA3 -0.221 3.703 3.960 -0.061 0.000 0.219 25 G C 1.721 176.621 174.900 -0.000 0.000 1.135 25 G CA 0.700 45.800 45.100 -0.000 0.000 0.767 25 G HN 0.469 nan 8.290 nan 0.000 0.550 26 A N 0.480 123.321 122.820 0.034 0.000 2.076 26 A HA -0.088 4.196 4.320 -0.061 0.000 0.220 26 A C 2.281 179.868 177.584 0.005 0.000 1.160 26 A CA 1.772 53.842 52.037 0.055 0.000 0.653 26 A CB -0.327 18.742 19.000 0.115 0.000 0.801 26 A HN 0.493 nan 8.150 nan 0.000 0.455 27 Q N -0.675 119.111 119.800 -0.025 0.000 2.224 27 Q HA -0.067 4.236 4.340 -0.061 0.000 0.203 27 Q C 1.320 177.237 176.000 -0.140 0.000 0.970 27 Q CA 1.695 57.463 55.803 -0.059 0.000 0.865 27 Q CB -0.181 28.529 28.738 -0.046 0.000 0.922 27 Q HN 0.776 nan 8.270 nan 0.000 0.445 28 V N -2.709 117.087 119.914 -0.196 0.000 3.166 28 V HA 0.248 4.332 4.120 -0.061 0.000 0.332 28 V C 0.013 175.921 176.094 -0.310 0.000 1.434 28 V CA -0.590 61.468 62.300 -0.403 0.000 1.121 28 V CB 0.066 31.427 31.823 -0.771 0.000 1.062 28 V HN 0.092 nan 8.190 nan 0.000 0.489 29 E N 1.403 121.513 120.200 -0.151 0.000 2.414 29 E HA 0.410 4.724 4.350 -0.061 0.000 0.263 29 E C 1.397 177.939 176.600 -0.097 0.000 1.000 29 E CA 1.175 57.525 56.400 -0.083 0.000 0.914 29 E CB 0.468 30.161 29.700 -0.011 0.000 0.948 29 E HN 0.846 nan 8.360 nan 0.000 0.444 30 G N 3.659 112.423 108.800 -0.060 0.000 2.195 30 G HA2 -0.265 3.658 3.960 -0.061 0.000 0.246 30 G HA3 -0.265 3.658 3.960 -0.061 0.000 0.246 30 G C 0.100 174.971 174.900 -0.048 0.000 0.984 30 G CA 0.207 45.279 45.100 -0.046 0.000 0.633 30 G HN 0.471 nan 8.290 nan 0.000 0.525 31 L N 1.675 122.840 121.223 -0.097 0.000 2.292 31 L HA 0.434 4.737 4.340 -0.061 0.000 0.284 31 L C -1.967 174.978 176.870 0.125 0.000 1.065 31 L CA -2.119 52.690 54.840 -0.052 0.000 0.806 31 L CB 1.275 43.147 42.059 -0.311 0.000 1.175 31 L HN -0.115 nan 8.230 nan 0.000 0.431 32 P HA 0.018 nan 4.420 nan 0.000 0.268 32 P C -0.629 176.823 177.300 0.253 0.000 1.205 32 P CA -0.357 62.839 63.100 0.159 0.000 0.771 32 P CB 0.526 32.283 31.700 0.095 0.000 0.858 33 K N 2.167 122.662 120.400 0.158 0.000 2.527 33 K HA 0.140 4.424 4.320 -0.061 0.000 0.278 33 K C 1.082 177.645 176.600 -0.062 0.000 0.981 33 K CA 0.985 57.311 56.287 0.065 0.000 1.009 33 K CB -0.595 31.910 32.500 0.008 0.000 0.895 33 K HN 0.763 nan 8.250 nan 0.000 0.493 34 G N 2.344 110.989 108.800 -0.259 0.000 2.168 34 G HA2 -0.284 3.639 3.960 -0.061 0.000 0.257 34 G HA3 -0.284 3.639 3.960 -0.061 0.000 0.257 34 G C 0.441 175.234 174.900 -0.178 0.000 0.997 34 G CA 0.958 45.915 45.100 -0.239 0.000 0.708 34 G HN 0.809 nan 8.290 nan 0.000 0.520 35 T N -2.508 111.958 114.554 -0.146 0.000 3.084 35 T HA 0.609 4.922 4.350 -0.061 0.000 0.270 35 T C 0.310 175.087 174.700 0.127 0.000 1.008 35 T CA 0.419 62.537 62.100 0.030 0.000 0.900 35 T CB -0.039 68.907 68.868 0.129 0.000 1.084 35 T HN 1.393 nan 8.240 nan 0.000 0.538 36 F N -0.607 119.350 119.950 0.012 0.000 2.626 36 F HA 0.862 5.352 4.527 -0.061 0.000 0.311 36 F C -3.194 172.618 175.800 0.019 0.000 1.088 36 F CA -2.919 55.089 58.000 0.013 0.000 0.949 36 F CB -0.365 38.642 39.000 0.011 0.000 1.322 36 F HN -0.301 nan 8.300 nan 0.000 0.461 37 P HA 0.072 nan 4.420 nan 0.000 0.266 37 P C -0.776 176.614 177.300 0.151 0.000 1.195 37 P CA -0.218 62.947 63.100 0.108 0.000 0.768 37 P CB 0.584 32.357 31.700 0.123 0.000 0.838 38 E N 2.068 122.301 120.200 0.056 0.000 2.480 38 E HA 0.025 4.338 4.350 -0.061 0.000 0.258 38 E C -0.735 175.962 176.600 0.161 0.000 0.984 38 E CA -0.292 56.158 56.400 0.084 0.000 0.930 38 E CB 0.387 30.116 29.700 0.050 0.000 0.936 38 E HN 0.116 nan 8.360 nan 0.000 0.466 39 V N 6.452 126.495 119.914 0.215 0.000 2.508 39 V HA 0.108 4.191 4.120 -0.061 0.000 0.281 39 V C 1.049 177.242 176.094 0.166 0.000 1.041 39 V CA 0.358 62.764 62.300 0.177 0.000 1.016 39 V CB 0.944 32.862 31.823 0.158 0.000 0.984 39 V HN 0.802 nan 8.190 nan 0.000 0.478 40 R N 1.861 122.470 120.500 0.182 0.000 2.635 40 R HA 0.272 4.575 4.340 -0.061 0.000 0.241 40 R C -0.073 176.466 176.300 0.398 0.000 0.941 40 R CA -0.259 56.007 56.100 0.276 0.000 1.014 40 R CB 0.908 31.334 30.300 0.210 0.000 1.517 40 R HN 0.577 nan 8.270 nan 0.000 0.594 41 E N 0.623 120.980 120.200 0.263 0.000 2.359 41 E HA 0.314 4.628 4.350 -0.061 0.000 0.266 41 E C -0.511 176.157 176.600 0.113 0.000 0.920 41 E CA -0.776 55.800 56.400 0.294 0.000 0.788 41 E CB 1.388 31.223 29.700 0.225 0.000 1.279 41 E HN -0.099 nan 8.360 nan 0.000 0.438 42 M N 2.328 121.992 119.600 0.107 0.000 2.821 42 M HA 0.087 4.531 4.480 -0.061 0.000 0.305 42 M C 0.654 176.992 176.300 0.063 0.000 1.466 42 M CA 0.295 55.610 55.300 0.024 0.000 1.526 42 M CB -0.360 32.279 32.600 0.064 0.000 1.321 42 M HN 0.146 nan 8.290 nan 0.000 0.492 43 K N 0.866 121.291 120.400 0.041 0.000 2.353 43 K HA 0.267 4.550 4.320 -0.061 0.000 0.195 43 K C 1.063 177.673 176.600 0.018 0.000 1.031 43 K CA 0.407 56.717 56.287 0.039 0.000 1.079 43 K CB 0.720 33.244 32.500 0.040 0.000 0.857 43 K HN 0.870 nan 8.250 nan 0.000 0.535 44 G N 0.721 109.530 108.800 0.014 0.000 2.645 44 G HA2 -0.094 3.830 3.960 -0.061 0.000 0.239 44 G HA3 -0.094 3.830 3.960 -0.061 0.000 0.239 44 G C 0.362 175.256 174.900 -0.011 0.000 1.331 44 G CA 0.002 45.103 45.100 0.002 0.000 0.890 44 G HN 0.617 nan 8.290 nan 0.000 0.572 45 G N -1.892 106.895 108.800 -0.023 0.000 2.513 45 G HA2 0.477 4.401 3.960 -0.061 0.000 0.227 45 G HA3 0.477 4.401 3.960 -0.061 0.000 0.227 45 G C 1.145 176.028 174.900 -0.029 0.000 1.176 45 G CA 1.492 46.574 45.100 -0.029 0.000 0.967 45 G HN 3.343 nan 8.290 nan 0.000 0.587 46 G N -0.915 107.852 108.800 -0.055 0.000 2.782 46 G HA2 0.240 4.164 3.960 -0.061 0.000 0.228 46 G HA3 0.240 4.164 3.960 -0.061 0.000 0.228 46 G C -0.631 174.201 174.900 -0.114 0.000 1.372 46 G CA 0.670 45.720 45.100 -0.082 0.000 0.862 46 G HN 1.432 nan 8.290 nan 0.000 0.547 47 P HA -0.086 nan 4.420 nan 0.000 0.223 47 P C 0.648 177.717 177.300 -0.386 0.000 1.144 47 P CA 1.592 64.502 63.100 -0.317 0.000 0.783 47 P CB -0.041 31.406 31.700 -0.422 0.000 0.771 48 H N -0.617 118.444 119.070 -0.014 0.000 2.528 48 H HA 0.289 4.809 4.556 -0.061 0.000 0.282 48 H C 0.376 175.683 175.328 -0.036 0.000 1.097 48 H CA -0.380 55.661 56.048 -0.013 0.000 1.121 48 H CB 0.105 29.873 29.762 0.010 0.000 1.590 48 H HN 0.091 nan 8.280 nan 0.000 0.553 49 R N 0.977 121.489 120.500 0.021 0.000 3.301 49 R HA -0.165 4.139 4.340 -0.061 0.000 0.249 49 R C -0.399 175.873 176.300 -0.046 0.000 0.964 49 R CA 0.127 56.215 56.100 -0.021 0.000 0.653 49 R CB -1.999 28.281 30.300 -0.033 0.000 1.043 49 R HN 0.289 nan 8.270 nan 0.000 0.454 50 L N 0.837 122.047 121.223 -0.022 0.000 2.461 50 L HA 0.197 4.501 4.340 -0.061 0.000 0.272 50 L C -1.571 175.206 176.870 -0.156 0.000 1.197 50 L CA -1.782 53.011 54.840 -0.078 0.000 0.836 50 L CB 0.210 42.285 42.059 0.026 0.000 1.105 50 L HN -0.111 nan 8.230 nan 0.000 0.477 51 P HA 0.182 nan 4.420 nan 0.000 0.274 51 P C -2.505 174.739 177.300 -0.094 0.000 1.237 51 P CA -1.274 61.613 63.100 -0.355 0.000 0.793 51 P CB 0.056 31.254 31.700 -0.837 0.000 0.977 52 P HA 0.043 nan 4.420 nan 0.000 0.265 52 P C 0.924 178.335 177.300 0.184 0.000 1.193 52 P CA 1.275 64.421 63.100 0.077 0.000 0.765 52 P CB 0.011 31.751 31.700 0.066 0.000 0.823 53 G N 1.199 110.097 108.800 0.162 0.000 2.184 53 G HA2 -0.276 3.648 3.960 -0.061 0.000 0.264 53 G HA3 -0.276 3.648 3.960 -0.061 0.000 0.264 53 G C -0.078 174.912 174.900 0.150 0.000 0.975 53 G CA -0.457 44.751 45.100 0.180 0.000 0.642 53 G HN 0.385 nan 8.290 nan 0.000 0.536 54 F N 2.072 121.949 119.950 -0.122 0.000 2.410 54 F HA 0.588 5.080 4.527 -0.057 0.000 0.348 54 F C 1.403 177.098 175.800 -0.176 0.000 1.106 54 F CA -1.384 56.420 58.000 -0.327 0.000 1.163 54 F CB 0.414 39.209 39.000 -0.341 0.000 1.129 54 F HN 0.291 nan 8.300 nan 0.000 0.516 55 W N 1.803 123.194 121.300 0.152 0.000 2.380 55 W HA 0.702 5.342 4.660 -0.034 0.000 0.441 55 W C -0.142 176.464 176.519 0.146 0.000 1.762 55 W CA -0.277 57.140 57.345 0.121 0.000 1.905 55 W CB -0.453 29.049 29.460 0.071 0.000 1.624 55 W HN 0.505 nan 8.180 nan 0.000 0.717 56 T N -2.704 112.170 114.554 0.532 0.000 2.572 56 T HA 0.118 4.431 4.350 -0.061 0.000 0.244 56 T C 0.987 175.924 174.700 0.395 0.000 0.860 56 T CA 0.302 62.633 62.100 0.385 0.000 1.125 56 T CB 0.474 69.490 68.868 0.246 0.000 1.491 56 T HN 0.448 nan 8.240 nan 0.000 0.532 57 D N 0.473 121.060 120.400 0.312 0.000 2.218 57 D HA -0.128 4.475 4.640 -0.061 0.000 0.204 57 D C 1.041 177.330 176.300 -0.018 0.000 0.976 57 D CA 1.425 55.570 54.000 0.243 0.000 0.853 57 D CB -0.837 40.209 40.800 0.410 0.000 0.939 57 D HN 0.581 nan 8.370 nan 0.000 0.481 58 D N 0.509 120.929 120.400 0.034 0.000 2.103 58 D HA -0.144 4.459 4.640 -0.061 0.000 0.190 58 D C 2.011 178.221 176.300 -0.150 0.000 0.997 58 D CA 2.456 56.423 54.000 -0.055 0.000 0.833 58 D CB -0.627 40.172 40.800 -0.002 0.000 0.961 58 D HN 0.223 nan 8.370 nan 0.000 0.447 59 T N -0.370 114.102 114.554 -0.137 0.000 2.904 59 T HA -0.064 4.250 4.350 -0.061 0.000 0.267 59 T C 2.097 176.525 174.700 -0.454 0.000 1.059 59 T CA 0.987 62.857 62.100 -0.383 0.000 1.137 59 T CB -0.235 68.180 68.868 -0.755 0.000 0.879 59 T HN 0.009 nan 8.240 nan 0.000 0.467 60 S N 1.613 117.140 115.700 -0.289 0.000 2.359 60 S HA -0.155 4.279 4.470 -0.061 0.000 0.224 60 S C 2.200 176.474 174.600 -0.544 0.000 1.035 60 S CA 1.097 59.071 58.200 -0.377 0.000 1.018 60 S CB -0.312 62.622 63.200 -0.443 0.000 0.876 60 S HN 0.546 nan 8.310 nan 0.000 0.448 61 Q N 0.419 119.877 119.800 -0.570 0.000 2.119 61 Q HA -0.015 4.289 4.340 -0.061 0.000 0.201 61 Q C 2.506 178.397 176.000 -0.180 0.000 0.972 61 Q CA 1.203 56.761 55.803 -0.410 0.000 0.847 61 Q CB -0.326 28.111 28.738 -0.500 0.000 0.903 61 Q HN 0.600 nan 8.270 nan 0.000 0.433 62 A N 0.885 123.557 122.820 -0.246 0.000 1.902 62 A HA -0.167 4.116 4.320 -0.061 0.000 0.217 62 A C 2.041 179.530 177.584 -0.158 0.000 1.181 62 A CA 1.079 52.965 52.037 -0.252 0.000 0.623 62 A CB -0.651 18.130 19.000 -0.364 0.000 0.818 62 A HN 0.284 nan 8.150 nan 0.000 0.443 63 L N -0.844 120.304 121.223 -0.124 0.000 2.046 63 L HA -0.250 4.054 4.340 -0.061 0.000 0.208 63 L C 2.772 179.626 176.870 -0.026 0.000 1.077 63 L CA 1.359 56.189 54.840 -0.015 0.000 0.747 63 L CB -0.840 41.156 42.059 -0.106 0.000 0.896 63 L HN 0.485 nan 8.230 nan 0.000 0.432 64 C N -0.374 118.886 119.300 -0.068 0.000 2.413 64 C HA -0.184 4.240 4.460 -0.061 0.000 0.276 64 C C 2.741 177.678 174.990 -0.088 0.000 1.236 64 C CA 0.603 59.587 59.018 -0.057 0.000 1.735 64 C CB -0.791 26.945 27.740 -0.006 0.000 2.031 64 C HN 0.478 nan 8.230 nan 0.000 0.474 65 L N 1.908 123.106 121.223 -0.042 0.000 2.046 65 L HA -0.023 4.280 4.340 -0.061 0.000 0.208 65 L C 2.574 179.419 176.870 -0.042 0.000 1.077 65 L CA 2.346 57.145 54.840 -0.068 0.000 0.747 65 L CB -1.027 41.028 42.059 -0.006 0.000 0.896 65 L HN 0.268 nan 8.230 nan 0.000 0.432 66 A N -0.659 122.158 122.820 -0.006 0.000 1.883 66 A HA -0.233 4.051 4.320 -0.061 0.000 0.217 66 A C 2.159 179.769 177.584 0.043 0.000 1.186 66 A CA 1.926 54.002 52.037 0.064 0.000 0.624 66 A CB -0.674 18.460 19.000 0.223 0.000 0.822 66 A HN 0.631 nan 8.150 nan 0.000 0.444 67 E N -0.598 119.611 120.200 0.014 0.000 2.106 67 E HA -0.137 4.177 4.350 -0.061 0.000 0.192 67 E C 2.275 178.859 176.600 -0.026 0.000 0.984 67 E CA 1.110 57.508 56.400 -0.004 0.000 0.806 67 E CB -0.227 29.466 29.700 -0.013 0.000 0.750 67 E HN 0.591 nan 8.360 nan 0.000 0.458 68 S N 0.854 116.516 115.700 -0.063 0.000 2.356 68 S HA -0.123 4.311 4.470 -0.061 0.000 0.223 68 S C 2.069 176.641 174.600 -0.046 0.000 1.032 68 S CA 0.810 58.953 58.200 -0.096 0.000 1.005 68 S CB -0.165 62.919 63.200 -0.192 0.000 0.867 68 S HN 0.146 nan 8.310 nan 0.000 0.449 69 L N 0.883 122.105 121.223 -0.003 0.000 2.046 69 L HA -0.084 4.219 4.340 -0.061 0.000 0.208 69 L C 2.436 179.345 176.870 0.064 0.000 1.077 69 L CA 1.184 56.075 54.840 0.085 0.000 0.747 69 L CB -0.531 41.617 42.059 0.149 0.000 0.896 69 L HN 0.334 nan 8.230 nan 0.000 0.432 70 L N -0.804 120.439 121.223 0.033 0.000 2.201 70 L HA -0.192 4.111 4.340 -0.061 0.000 0.212 70 L C 2.573 179.448 176.870 0.008 0.000 1.105 70 L CA 0.780 55.630 54.840 0.016 0.000 0.775 70 L CB -0.283 41.784 42.059 0.013 0.000 0.913 70 L HN 0.295 nan 8.230 nan 0.000 0.440 71 Q N 1.061 120.862 119.800 0.002 0.000 2.163 71 Q HA -0.066 4.237 4.340 -0.061 0.000 0.198 71 Q C 0.972 176.972 176.000 0.000 0.000 0.954 71 Q CA 0.947 56.747 55.803 -0.005 0.000 0.851 71 Q CB 0.420 29.148 28.738 -0.018 0.000 0.928 71 Q HN 0.421 nan 8.270 nan 0.000 0.459 72 R N -1.729 118.774 120.500 0.005 0.000 2.522 72 R HA 0.410 4.713 4.340 -0.061 0.000 0.373 72 R C 0.350 176.680 176.300 0.050 0.000 1.062 72 R CA 0.120 56.229 56.100 0.015 0.000 1.167 72 R CB -0.392 29.901 30.300 -0.012 0.000 1.378 72 R HN 0.210 nan 8.270 nan 0.000 0.662 73 G N 1.867 110.731 108.800 0.106 0.000 2.574 73 G HA2 -0.383 3.541 3.960 -0.061 0.000 0.282 73 G HA3 -0.383 3.541 3.960 -0.061 0.000 0.282 73 G C -0.569 174.469 174.900 0.229 0.000 1.257 73 G CA 0.405 45.653 45.100 0.247 0.000 0.956 73 G HN 0.384 nan 8.290 nan 0.000 0.560 74 F N 2.803 122.786 119.950 0.054 0.000 2.439 74 F HA 0.529 4.986 4.527 -0.117 0.000 0.356 74 F C 0.166 175.915 175.800 -0.085 0.000 1.161 74 F CA -0.141 57.785 58.000 -0.123 0.000 1.151 74 F CB 0.727 39.494 39.000 -0.389 0.000 1.222 74 F HN 0.367 nan 8.300 nan 0.000 0.558 75 D N 8.349 128.475 120.400 -0.456 0.000 2.363 75 D HA 0.302 4.906 4.640 -0.061 0.000 0.258 75 D C -2.177 173.820 176.300 -0.505 0.000 1.259 75 D CA -2.212 51.577 54.000 -0.352 0.000 0.921 75 D CB 1.639 42.327 40.800 -0.186 0.000 1.201 75 D HN 0.175 nan 8.370 nan 0.000 0.524 76 P HA -0.150 nan 4.420 nan 0.000 0.217 76 P C 1.287 178.270 177.300 -0.528 0.000 1.148 76 P CA 1.105 63.848 63.100 -0.594 0.000 0.828 76 P CB 0.462 31.801 31.700 -0.601 0.000 0.783 77 K N -0.183 119.967 120.400 -0.416 0.000 2.026 77 K HA -0.206 4.077 4.320 -0.061 0.000 0.208 77 K C 1.893 178.310 176.600 -0.306 0.000 1.048 77 K CA 1.918 58.003 56.287 -0.336 0.000 0.929 77 K CB -0.542 31.871 32.500 -0.145 0.000 0.713 77 K HN -0.030 nan 8.250 nan 0.000 0.439 78 D N -0.075 120.167 120.400 -0.263 0.000 2.144 78 D HA -0.147 4.456 4.640 -0.061 0.000 0.200 78 D C 1.840 177.938 176.300 -0.336 0.000 0.978 78 D CA 1.217 55.082 54.000 -0.225 0.000 0.833 78 D CB 0.208 40.901 40.800 -0.179 0.000 0.961 78 D HN 0.278 nan 8.370 nan 0.000 0.470 79 Q N -0.804 118.717 119.800 -0.465 0.000 2.030 79 Q HA -0.160 4.143 4.340 -0.061 0.000 0.204 79 Q C 2.110 177.571 176.000 -0.898 0.000 0.986 79 Q CA 1.256 56.637 55.803 -0.703 0.000 0.843 79 Q CB -0.094 28.254 28.738 -0.649 0.000 0.904 79 Q HN 0.377 nan 8.270 nan 0.000 0.420 80 M N 0.606 119.825 119.600 -0.635 0.000 2.229 80 M HA -0.142 4.301 4.480 -0.061 0.000 0.264 80 M C 1.328 177.486 176.300 -0.236 0.000 1.063 80 M CA 1.227 56.238 55.300 -0.482 0.000 1.114 80 M CB -0.731 31.288 32.600 -0.970 0.000 1.387 80 M HN 0.164 nan 8.290 nan 0.000 0.420 81 D N 0.124 120.414 120.400 -0.184 0.000 2.117 81 D HA -0.133 4.470 4.640 -0.061 0.000 0.197 81 D C 2.187 178.504 176.300 0.028 0.000 0.987 81 D CA 1.178 55.205 54.000 0.046 0.000 0.829 81 D CB -0.189 40.628 40.800 0.027 0.000 0.961 81 D HN 0.382 nan 8.370 nan 0.000 0.460 82 R N -0.425 120.017 120.500 -0.097 0.000 2.075 82 R HA -0.106 4.197 4.340 -0.061 0.000 0.232 82 R C 2.422 178.813 176.300 0.153 0.000 1.126 82 R CA 0.802 56.883 56.100 -0.032 0.000 0.963 82 R CB -0.316 29.887 30.300 -0.161 0.000 0.858 82 R HN 0.246 nan 8.270 nan 0.000 0.435 83 Y N 0.809 121.178 120.300 0.116 0.000 2.145 83 Y HA -0.196 4.294 4.550 -0.100 0.000 0.286 83 Y C 2.176 178.303 175.900 0.379 0.000 1.145 83 Y CA 0.548 58.800 58.100 0.254 0.000 1.148 83 Y CB -0.926 37.609 38.460 0.125 0.000 0.981 83 Y HN 0.016 nan 8.280 nan 0.000 0.507 84 L N 0.498 121.967 121.223 0.409 0.000 2.012 84 L HA -0.208 4.095 4.340 -0.061 0.000 0.210 84 L C 2.612 179.663 176.870 0.301 0.000 1.073 84 L CA 1.876 56.931 54.840 0.359 0.000 0.748 84 L CB -0.687 41.559 42.059 0.312 0.000 0.891 84 L HN 0.122 nan 8.230 nan 0.000 0.431 85 R N -1.616 119.029 120.500 0.241 0.000 2.073 85 R HA -0.265 4.038 4.340 -0.061 0.000 0.234 85 R C 2.300 178.710 176.300 0.184 0.000 1.134 85 R CA 2.063 58.262 56.100 0.165 0.000 0.952 85 R CB -0.798 29.585 30.300 0.139 0.000 0.850 85 R HN 0.620 nan 8.270 nan 0.000 0.433 86 W N 0.394 121.766 121.300 0.120 0.000 2.363 86 W HA -0.269 4.372 4.660 -0.032 0.000 0.296 86 W C 1.809 178.401 176.519 0.122 0.000 1.212 86 W CA 1.543 58.960 57.345 0.120 0.000 1.260 86 W CB -0.645 28.915 29.460 0.167 0.000 1.131 86 W HN 0.211 nan 8.180 nan 0.000 0.530 87 Y N 1.541 121.690 120.300 -0.252 0.000 2.200 87 Y HA -0.093 4.421 4.550 -0.059 0.000 0.290 87 Y C 2.388 178.045 175.900 -0.404 0.000 1.137 87 Y CA 2.373 60.151 58.100 -0.536 0.000 1.163 87 Y CB -0.751 37.608 38.460 -0.168 0.000 0.988 87 Y HN -0.102 nan 8.280 nan 0.000 0.518 88 R N 0.216 120.496 120.500 -0.367 0.000 2.235 88 R HA -0.074 4.229 4.340 -0.061 0.000 0.213 88 R C 1.804 177.829 176.300 -0.457 0.000 1.059 88 R CA 1.227 57.057 56.100 -0.448 0.000 0.997 88 R CB -0.171 30.015 30.300 -0.191 0.000 0.884 88 R HN 0.528 nan 8.270 nan 0.000 0.462 89 E N 0.112 120.083 120.200 -0.381 0.000 2.358 89 E HA 0.012 4.326 4.350 -0.061 0.000 0.195 89 E C 0.894 177.162 176.600 -0.553 0.000 1.010 89 E CA 0.275 56.467 56.400 -0.348 0.000 0.856 89 E CB 0.351 29.962 29.700 -0.149 0.000 0.795 89 E HN 0.266 nan 8.360 nan 0.000 0.504 90 G N -0.547 107.841 108.800 -0.686 0.000 2.601 90 G HA2 0.493 4.417 3.960 -0.061 0.000 0.317 90 G HA3 0.493 4.417 3.960 -0.061 0.000 0.317 90 G C -1.048 173.302 174.900 -0.916 0.000 1.246 90 G CA -0.473 44.223 45.100 -0.673 0.000 1.012 90 G HN -0.038 nan 8.290 nan 0.000 0.494 105 T N 1.458 115.907 114.554 -0.176 0.000 2.812 105 T HA -0.080 4.234 4.350 -0.061 0.000 0.264 105 T C 2.027 176.600 174.700 -0.211 0.000 1.042 105 T CA 1.665 63.662 62.100 -0.171 0.000 1.140 105 T CB -0.362 68.452 68.868 -0.089 0.000 0.870 105 T HN 0.678 nan 8.240 nan 0.000 0.445 106 R N 1.501 121.857 120.500 -0.241 0.000 2.115 106 R HA 0.040 4.344 4.340 -0.061 0.000 0.230 106 R C 2.437 178.612 176.300 -0.209 0.000 1.111 106 R CA 1.248 57.113 56.100 -0.391 0.000 0.976 106 R CB -0.349 29.807 30.300 -0.240 0.000 0.870 106 R HN 0.238 nan 8.270 nan 0.000 0.445 107 R N 0.865 121.295 120.500 -0.117 0.000 2.092 107 R HA -0.037 4.266 4.340 -0.061 0.000 0.231 107 R C 2.251 178.520 176.300 -0.050 0.000 1.119 107 R CA 1.385 57.448 56.100 -0.061 0.000 0.970 107 R CB -0.277 29.993 30.300 -0.049 0.000 0.864 107 R HN 0.364 nan 8.270 nan 0.000 0.440 108 A N 1.086 123.861 122.820 -0.075 0.000 1.898 108 A HA -0.098 4.186 4.320 -0.061 0.000 0.216 108 A C 2.170 179.764 177.584 0.017 0.000 1.181 108 A CA 1.062 53.080 52.037 -0.032 0.000 0.620 108 A CB -0.494 18.469 19.000 -0.062 0.000 0.819 108 A HN 0.326 nan 8.150 nan 0.000 0.442 109 L N -0.572 120.629 121.223 -0.037 0.000 2.046 109 L HA -0.168 4.136 4.340 -0.061 0.000 0.208 109 L C 2.567 179.497 176.870 0.100 0.000 1.077 109 L CA 1.274 56.135 54.840 0.035 0.000 0.747 109 L CB -0.594 41.385 42.059 -0.133 0.000 0.896 109 L HN 0.340 nan 8.230 nan 0.000 0.432 110 E N -0.065 120.157 120.200 0.037 0.000 2.150 110 E HA -0.195 4.118 4.350 -0.061 0.000 0.193 110 E C 2.132 178.760 176.600 0.047 0.000 0.985 110 E CA 0.724 57.160 56.400 0.060 0.000 0.814 110 E CB -0.159 29.572 29.700 0.052 0.000 0.752 110 E HN 0.400 nan 8.360 nan 0.000 0.466 111 R N -0.064 120.468 120.500 0.053 0.000 2.066 111 R HA -0.183 4.120 4.340 -0.061 0.000 0.232 111 R C 2.366 178.711 176.300 0.076 0.000 1.131 111 R CA 1.203 57.335 56.100 0.053 0.000 0.955 111 R CB -0.373 29.959 30.300 0.054 0.000 0.851 111 R HN 0.156 nan 8.270 nan 0.000 0.432 112 Y N 0.778 121.077 120.300 -0.002 0.000 2.181 112 Y HA -0.112 4.409 4.550 -0.049 0.000 0.288 112 Y C 2.042 177.943 175.900 0.001 0.000 1.146 112 Y CA 1.354 59.451 58.100 -0.005 0.000 1.164 112 Y CB -0.634 37.822 38.460 -0.007 0.000 0.982 112 Y HN 0.185 nan 8.280 nan 0.000 0.515 113 A N 0.391 123.110 122.820 -0.168 0.000 1.940 113 A HA -0.106 4.178 4.320 -0.061 0.000 0.219 113 A C 2.381 179.844 177.584 -0.201 0.000 1.176 113 A CA 2.083 53.981 52.037 -0.233 0.000 0.631 113 A CB -1.358 17.620 19.000 -0.035 0.000 0.814 113 A HN 0.623 nan 8.150 nan 0.000 0.446 114 A N -1.166 121.585 122.820 -0.116 0.000 1.984 114 A HA 0.110 4.394 4.320 -0.061 0.000 0.214 114 A C 2.259 179.792 177.584 -0.085 0.000 1.173 114 A CA 2.012 54.001 52.037 -0.079 0.000 0.673 114 A CB -0.572 18.408 19.000 -0.033 0.000 0.830 114 A HN 0.733 nan 8.150 nan 0.000 0.453 115 T N -5.941 108.560 114.554 -0.089 0.000 2.990 115 T HA 0.418 4.731 4.350 -0.061 0.000 0.249 115 T C 1.466 176.120 174.700 -0.076 0.000 1.039 115 T CA 1.178 63.245 62.100 -0.055 0.000 1.036 115 T CB 0.366 69.234 68.868 -0.001 0.000 0.994 115 T HN 1.634 nan 8.240 nan 0.000 0.489 116 G N 1.609 110.299 108.800 -0.183 0.000 2.176 116 G HA2 -0.224 3.700 3.960 -0.061 0.000 0.253 116 G HA3 -0.224 3.700 3.960 -0.061 0.000 0.253 116 G C -0.194 174.780 174.900 0.124 0.000 0.979 116 G CA 0.120 45.117 45.100 -0.172 0.000 0.641 116 G HN 0.748 nan 8.290 nan 0.000 0.530 117 D N 1.192 121.693 120.400 0.168 0.000 2.352 117 D HA 0.381 4.985 4.640 -0.061 0.000 0.245 117 D C 0.070 176.506 176.300 0.226 0.000 1.224 117 D CA -1.789 52.318 54.000 0.178 0.000 0.879 117 D CB 1.276 42.155 40.800 0.132 0.000 1.057 117 D HN 0.202 nan 8.370 nan 0.000 0.491 118 P HA -0.145 nan 4.420 nan 0.000 0.220 118 P C 0.051 177.110 177.300 -0.400 0.000 1.148 118 P CA 0.704 63.556 63.100 -0.413 0.000 0.803 118 P CB 0.011 31.329 31.700 -0.636 0.000 0.782 119 Y N 0.468 120.774 120.300 0.010 0.000 2.767 119 Y HA 0.434 4.940 4.550 -0.073 0.000 0.354 119 Y C 1.728 177.649 175.900 0.034 0.000 1.292 119 Y CA -0.660 57.451 58.100 0.018 0.000 1.749 119 Y CB -0.809 37.668 38.460 0.028 0.000 1.841 119 Y HN -0.012 nan 8.280 nan 0.000 0.454 120 A N 0.661 123.550 122.820 0.115 0.000 2.278 120 A HA 0.294 4.578 4.320 -0.061 0.000 0.212 120 A C 1.539 179.160 177.584 0.062 0.000 1.213 120 A CA 0.319 52.414 52.037 0.096 0.000 0.840 120 A CB -0.518 18.542 19.000 0.099 0.000 0.866 120 A HN 0.616 nan 8.150 nan 0.000 0.489 121 G N 0.545 109.389 108.800 0.072 0.000 2.483 121 G HA2 0.425 4.349 3.960 -0.061 0.000 0.248 121 G HA3 0.425 4.349 3.960 -0.061 0.000 0.248 121 G C -0.506 174.410 174.900 0.027 0.000 1.248 121 G CA 0.129 45.244 45.100 0.025 0.000 0.838 121 G HN 0.515 nan 8.290 nan 0.000 0.566 122 D N -0.845 119.551 120.400 -0.006 0.000 2.467 122 D HA 0.279 4.883 4.640 -0.061 0.000 0.245 122 D C 0.751 177.058 176.300 0.012 0.000 1.038 122 D CA -0.858 53.147 54.000 0.008 0.000 1.038 122 D CB 1.371 42.170 40.800 -0.001 0.000 1.278 122 D HN 0.373 nan 8.370 nan 0.000 0.564 123 E N -0.528 119.685 120.200 0.021 0.000 2.401 123 E HA -0.114 4.200 4.350 -0.061 0.000 0.199 123 E C 1.388 178.008 176.600 0.032 0.000 1.023 123 E CA 0.864 57.282 56.400 0.031 0.000 0.859 123 E CB -0.169 29.550 29.700 0.033 0.000 0.780 123 E HN 0.534 nan 8.360 nan 0.000 0.523 124 A N 1.195 124.025 122.820 0.017 0.000 2.178 124 A HA 0.125 4.408 4.320 -0.061 0.000 0.211 124 A C 1.617 179.212 177.584 0.018 0.000 1.157 124 A CA 0.420 52.468 52.037 0.018 0.000 0.780 124 A CB 0.090 19.093 19.000 0.004 0.000 0.828 124 A HN 0.185 nan 8.150 nan 0.000 0.476 125 G N -0.163 108.636 108.800 -0.002 0.000 2.865 125 G HA2 0.442 4.366 3.960 -0.061 0.000 0.292 125 G HA3 0.442 4.366 3.960 -0.061 0.000 0.292 125 G C 0.506 175.493 174.900 0.145 0.000 0.800 125 G CA 0.411 45.502 45.100 -0.016 0.000 1.838 125 G HN 0.542 nan 8.290 nan 0.000 0.535 126 A N 2.076 124.995 122.820 0.165 0.000 2.465 126 A HA 0.625 4.908 4.320 -0.061 0.000 0.255 126 A C 1.481 179.159 177.584 0.157 0.000 1.274 126 A CA 0.341 52.471 52.037 0.156 0.000 0.920 126 A CB 0.142 19.280 19.000 0.230 0.000 1.033 126 A HN 0.773 nan 8.150 nan 0.000 0.516 127 G N 0.427 109.384 108.800 0.262 0.000 2.683 127 G HA2 0.245 4.168 3.960 -0.061 0.000 0.260 127 G HA3 0.245 4.168 3.960 -0.061 0.000 0.260 127 G C 0.456 175.324 174.900 -0.054 0.000 1.238 127 G CA 0.169 45.374 45.100 0.175 0.000 0.934 127 G HN 0.496 nan 8.290 nan 0.000 0.534 128 N N -0.923 117.725 118.700 -0.086 0.000 2.322 128 N HA 0.082 4.786 4.740 -0.061 0.000 0.194 128 N C 1.772 177.121 175.510 -0.269 0.000 1.126 128 N CA 0.694 53.632 53.050 -0.186 0.000 0.845 128 N CB 0.090 38.517 38.487 -0.100 0.000 0.976 128 N HN 0.508 nan 8.380 nan 0.000 0.475 129 G N 1.789 110.364 108.800 -0.374 0.000 2.505 129 G HA2 -0.225 3.699 3.960 -0.061 0.000 0.220 129 G HA3 -0.225 3.699 3.960 -0.061 0.000 0.220 129 G C -0.658 174.027 174.900 -0.359 0.000 1.145 129 G CA 0.679 45.588 45.100 -0.318 0.000 0.761 129 G HN 0.401 nan 8.290 nan 0.000 0.571 130 P HA 0.010 nan 4.420 nan 0.000 0.220 130 P C 1.929 179.108 177.300 -0.202 0.000 1.148 130 P CA 0.638 63.571 63.100 -0.279 0.000 0.803 130 P CB -0.052 31.489 31.700 -0.265 0.000 0.782 131 L N -1.133 119.962 121.223 -0.214 0.000 2.131 131 L HA -0.023 4.281 4.340 -0.061 0.000 0.206 131 L C 2.524 179.305 176.870 -0.148 0.000 1.087 131 L CA 1.198 55.939 54.840 -0.166 0.000 0.767 131 L CB -1.095 40.868 42.059 -0.159 0.000 0.917 131 L HN 0.031 nan 8.230 nan 0.000 0.441 132 M N 0.756 120.268 119.600 -0.146 0.000 2.358 132 M HA -0.147 4.297 4.480 -0.061 0.000 0.264 132 M C 1.877 178.084 176.300 -0.155 0.000 1.064 132 M CA 1.675 56.900 55.300 -0.125 0.000 1.093 132 M CB -0.413 32.127 32.600 -0.100 0.000 1.401 132 M HN 0.243 nan 8.290 nan 0.000 0.440 133 R N -0.316 120.080 120.500 -0.174 0.000 2.476 133 R HA 0.243 4.546 4.340 -0.061 0.000 0.276 133 R C 1.488 177.674 176.300 -0.190 0.000 0.941 133 R CA -0.226 55.756 56.100 -0.197 0.000 1.088 133 R CB -0.348 29.840 30.300 -0.186 0.000 1.216 133 R HN 0.268 nan 8.270 nan 0.000 0.533 134 L N 1.910 123.035 121.223 -0.163 0.000 2.012 134 L HA -0.045 4.259 4.340 -0.061 0.000 0.210 134 L C 2.432 179.207 176.870 -0.158 0.000 1.073 134 L CA 2.173 56.933 54.840 -0.132 0.000 0.748 134 L CB -0.657 41.335 42.059 -0.112 0.000 0.891 134 L HN 0.331 nan 8.230 nan 0.000 0.431 135 A N 0.086 122.775 122.820 -0.218 0.000 1.923 135 A HA -0.304 3.979 4.320 -0.061 0.000 0.222 135 A C 0.208 177.649 177.584 -0.238 0.000 1.258 135 A CA 2.793 54.684 52.037 -0.244 0.000 0.670 135 A CB -2.380 16.422 19.000 -0.330 0.000 0.834 135 A HN 0.449 nan 8.150 nan 0.000 0.470 136 P HA -0.174 nan 4.420 nan 0.000 0.216 136 P C 1.668 178.955 177.300 -0.022 0.000 1.154 136 P CA 1.337 64.308 63.100 -0.216 0.000 0.865 136 P CB -0.122 31.426 31.700 -0.253 0.000 0.789 137 L N -0.672 120.557 121.223 0.010 0.000 2.046 137 L HA -0.130 4.173 4.340 -0.061 0.000 0.208 137 L C 2.072 179.026 176.870 0.140 0.000 1.077 137 L CA 1.911 56.830 54.840 0.133 0.000 0.747 137 L CB -1.094 41.032 42.059 0.111 0.000 0.896 137 L HN -0.176 nan 8.230 nan 0.000 0.432 138 V N -0.865 119.077 119.914 0.046 0.000 2.548 138 V HA -0.218 3.865 4.120 -0.061 0.000 0.249 138 V C 2.494 178.615 176.094 0.046 0.000 1.055 138 V CA 1.196 63.520 62.300 0.041 0.000 1.065 138 V CB -0.567 31.245 31.823 -0.018 0.000 0.681 138 V HN 0.336 nan 8.190 nan 0.000 0.462 139 L N 0.536 121.777 121.223 0.030 0.000 2.046 139 L HA -0.101 4.203 4.340 -0.061 0.000 0.208 139 L C 2.496 179.411 176.870 0.074 0.000 1.077 139 L CA 2.370 57.244 54.840 0.056 0.000 0.747 139 L CB -0.968 41.131 42.059 0.067 0.000 0.896 139 L HN 0.310 nan 8.230 nan 0.000 0.432 140 A N -2.694 120.151 122.820 0.042 0.000 1.984 140 A HA -0.052 4.231 4.320 -0.061 0.000 0.214 140 A C 1.293 178.704 177.584 -0.288 0.000 1.173 140 A CA 0.702 52.677 52.037 -0.104 0.000 0.673 140 A CB -0.382 18.550 19.000 -0.112 0.000 0.830 140 A HN 0.414 nan 8.150 nan 0.000 0.453 141 Y N -0.129 120.195 120.300 0.040 0.000 2.681 141 Y HA 0.211 4.710 4.550 -0.085 0.000 0.267 141 Y C 1.629 177.561 175.900 0.053 0.000 1.166 141 Y CA -0.295 57.829 58.100 0.040 0.000 1.209 141 Y CB 0.122 38.562 38.460 -0.033 0.000 1.161 141 Y HN 0.484 nan 8.280 nan 0.000 0.534 142 E N 1.056 121.327 120.200 0.119 0.000 2.114 142 E HA -0.266 4.048 4.350 -0.061 0.000 0.199 142 E C 0.801 177.451 176.600 0.084 0.000 1.008 142 E CA 1.759 58.209 56.400 0.083 0.000 0.810 142 E CB 0.078 29.815 29.700 0.061 0.000 0.739 142 E HN 0.490 nan 8.360 nan 0.000 0.456 143 N N -0.121 118.629 118.700 0.085 0.000 2.336 143 N HA -0.045 4.658 4.740 -0.061 0.000 0.189 143 N C -0.192 175.369 175.510 0.084 0.000 1.113 143 N CA 0.125 53.212 53.050 0.062 0.000 0.858 143 N CB -0.067 38.434 38.487 0.024 0.000 0.970 143 N HN 0.235 nan 8.380 nan 0.000 0.471 144 H N 3.133 122.250 119.070 0.078 0.000 2.886 144 H HA 0.063 4.587 4.556 -0.052 0.000 0.329 144 H C -1.024 174.326 175.328 0.037 0.000 1.044 144 H CA -0.929 55.171 56.048 0.086 0.000 1.456 144 H CB 1.318 31.179 29.762 0.166 0.000 1.464 144 H HN -0.018 nan 8.280 nan 0.000 0.573 145 P HA -0.132 nan 4.420 nan 0.000 0.222 145 P C -0.173 177.166 177.300 0.065 0.000 1.147 145 P CA 1.093 64.158 63.100 -0.057 0.000 0.790 145 P CB 0.512 32.130 31.700 -0.137 0.000 0.780 146 D N -0.578 119.986 120.400 0.272 0.000 2.491 146 D HA 0.061 4.665 4.640 -0.061 0.000 0.228 146 D C 1.633 177.979 176.300 0.078 0.000 1.183 146 D CA -0.361 53.756 54.000 0.194 0.000 0.827 146 D CB 0.004 40.912 40.800 0.180 0.000 0.989 146 D HN 0.034 nan 8.370 nan 0.000 0.494 147 L N 0.616 121.905 121.223 0.110 0.000 2.021 147 L HA -0.211 4.092 4.340 -0.061 0.000 0.215 147 L C 1.905 178.757 176.870 -0.030 0.000 1.074 147 L CA 1.781 56.630 54.840 0.016 0.000 0.760 147 L CB -0.448 41.662 42.059 0.085 0.000 0.889 147 L HN 0.081 nan 8.230 nan 0.000 0.433 148 L N -1.345 119.894 121.223 0.028 0.000 2.083 148 L HA -0.190 4.114 4.340 -0.061 0.000 0.209 148 L C 2.680 179.534 176.870 -0.027 0.000 1.083 148 L CA 1.570 56.432 54.840 0.036 0.000 0.752 148 L CB -0.981 41.133 42.059 0.092 0.000 0.899 148 L HN 0.435 nan 8.230 nan 0.000 0.433 149 S N 0.232 115.896 115.700 -0.061 0.000 2.383 149 S HA -0.089 4.345 4.470 -0.061 0.000 0.227 149 S C 2.018 176.499 174.600 -0.198 0.000 1.026 149 S CA 0.833 58.971 58.200 -0.103 0.000 0.981 149 S CB -0.078 63.065 63.200 -0.095 0.000 0.818 149 S HN 0.310 nan 8.310 nan 0.000 0.472 150 L N 1.029 122.045 121.223 -0.346 0.000 2.093 150 L HA -0.034 4.270 4.340 -0.061 0.000 0.208 150 L C 2.985 179.670 176.870 -0.309 0.000 1.085 150 L CA 1.162 55.590 54.840 -0.687 0.000 0.755 150 L CB -0.754 40.685 42.059 -1.033 0.000 0.904 150 L HN 0.412 nan 8.230 nan 0.000 0.435 151 A N 0.304 123.033 122.820 -0.150 0.000 1.902 151 A HA -0.246 4.038 4.320 -0.061 0.000 0.217 151 A C 2.448 180.035 177.584 0.006 0.000 1.181 151 A CA 1.780 53.798 52.037 -0.031 0.000 0.623 151 A CB -0.576 18.413 19.000 -0.019 0.000 0.818 151 A HN 0.360 nan 8.150 nan 0.000 0.443 152 R N -0.399 120.088 120.500 -0.020 0.000 2.081 152 R HA -0.138 4.165 4.340 -0.061 0.000 0.235 152 R C 2.339 178.654 176.300 0.026 0.000 1.131 152 R CA 1.682 57.776 56.100 -0.011 0.000 0.960 152 R CB -0.257 30.021 30.300 -0.036 0.000 0.856 152 R HN 0.517 nan 8.270 nan 0.000 0.436 153 R N -0.168 120.362 120.500 0.051 0.000 2.096 153 R HA -0.055 4.249 4.340 -0.061 0.000 0.235 153 R C 2.316 178.849 176.300 0.388 0.000 1.127 153 R CA 1.360 57.571 56.100 0.186 0.000 0.968 153 R CB -0.300 30.180 30.300 0.301 0.000 0.861 153 R HN 0.280 nan 8.270 nan 0.000 0.440 154 A N 0.872 123.919 122.820 0.379 0.000 2.015 154 A HA -0.040 4.244 4.320 -0.061 0.000 0.219 154 A C 2.231 179.914 177.584 0.166 0.000 1.163 154 A CA 1.543 53.749 52.037 0.281 0.000 0.646 154 A CB -0.375 18.790 19.000 0.274 0.000 0.806 154 A HN 0.396 nan 8.150 nan 0.000 0.448 155 A N -0.181 122.712 122.820 0.122 0.000 1.903 155 A HA -0.011 4.273 4.320 -0.061 0.000 0.213 155 A C 2.114 179.780 177.584 0.135 0.000 1.185 155 A CA 0.969 53.049 52.037 0.071 0.000 0.628 155 A CB -0.372 18.634 19.000 0.010 0.000 0.830 155 A HN 0.479 nan 8.150 nan 0.000 0.446 156 R N 0.131 120.724 120.500 0.156 0.000 2.249 156 R HA -0.113 4.190 4.340 -0.061 0.000 0.230 156 R C 2.202 178.660 176.300 0.264 0.000 1.121 156 R CA 1.631 57.842 56.100 0.186 0.000 0.997 156 R CB -0.675 29.691 30.300 0.111 0.000 0.867 156 R HN 0.790 nan 8.270 nan 0.000 0.465 157 T N -2.403 112.304 114.554 0.255 0.000 2.788 157 T HA -0.140 4.174 4.350 -0.061 0.000 0.268 157 T C 1.887 176.645 174.700 0.095 0.000 1.044 157 T CA 1.771 63.951 62.100 0.134 0.000 1.139 157 T CB -0.187 68.727 68.868 0.076 0.000 0.867 157 T HN 0.379 nan 8.240 nan 0.000 0.454 158 T N -2.671 111.958 114.554 0.127 0.000 2.954 158 T HA 0.285 4.599 4.350 -0.061 0.000 0.252 158 T C -0.019 174.646 174.700 -0.058 0.000 0.983 158 T CA -0.430 61.704 62.100 0.056 0.000 0.941 158 T CB 0.041 68.957 68.868 0.081 0.000 1.141 158 T HN 0.495 nan 8.240 nan 0.000 0.500 159 H N -0.522 118.552 119.070 0.006 0.000 2.600 159 H HA 0.708 5.233 4.556 -0.051 0.000 0.357 159 H C 0.725 176.060 175.328 0.012 0.000 1.106 159 H CA -0.330 55.718 56.048 -0.000 0.000 1.193 159 H CB 2.046 31.795 29.762 -0.022 0.000 1.594 159 H HN 0.206 nan 8.280 nan 0.000 0.526 160 G N 1.164 110.019 108.800 0.092 0.000 3.228 160 G HA2 0.370 4.293 3.960 -0.061 0.000 0.245 160 G HA3 0.370 4.293 3.960 -0.061 0.000 0.245 160 G C 0.380 175.309 174.900 0.050 0.000 1.051 160 G CA 0.270 45.408 45.100 0.063 0.000 0.809 160 G HN 0.780 nan 8.290 nan 0.000 0.531 161 A N 0.712 123.566 122.820 0.057 0.000 2.477 161 A HA 0.434 4.718 4.320 -0.061 0.000 0.246 161 A C 1.591 179.183 177.584 0.014 0.000 1.078 161 A CA 0.004 52.065 52.037 0.041 0.000 0.770 161 A CB 0.402 19.430 19.000 0.047 0.000 1.011 161 A HN 0.333 nan 8.150 nan 0.000 0.494 162 R N 1.211 121.728 120.500 0.027 0.000 2.112 162 R HA -0.210 4.094 4.340 -0.061 0.000 0.242 162 R C 1.866 178.147 176.300 -0.032 0.000 1.137 162 R CA 2.206 58.323 56.100 0.028 0.000 0.944 162 R CB -0.205 30.157 30.300 0.103 0.000 0.857 162 R HN 0.939 nan 8.270 nan 0.000 0.435 163 E N 0.152 120.271 120.200 -0.134 0.000 2.204 163 E HA -0.159 4.155 4.350 -0.061 0.000 0.195 163 E C 1.637 178.091 176.600 -0.243 0.000 0.990 163 E CA 1.300 57.542 56.400 -0.263 0.000 0.821 163 E CB -0.204 29.136 29.700 -0.601 0.000 0.750 163 E HN 0.489 nan 8.360 nan 0.000 0.477 164 A N 1.833 124.546 122.820 -0.180 0.000 1.930 164 A HA 0.049 4.333 4.320 -0.061 0.000 0.215 164 A C 2.463 179.973 177.584 -0.123 0.000 1.176 164 A CA 0.708 52.647 52.037 -0.164 0.000 0.632 164 A CB -0.526 18.424 19.000 -0.082 0.000 0.819 164 A HN 0.205 nan 8.150 nan 0.000 0.445 165 L N -0.563 120.617 121.223 -0.072 0.000 2.056 165 L HA -0.182 4.121 4.340 -0.061 0.000 0.207 165 L C 2.522 179.353 176.870 -0.066 0.000 1.078 165 L CA 1.640 56.450 54.840 -0.050 0.000 0.749 165 L CB -0.730 41.316 42.059 -0.022 0.000 0.901 165 L HN 0.462 nan 8.230 nan 0.000 0.433 166 E N 0.462 120.617 120.200 -0.075 0.000 2.106 166 E HA -0.158 4.156 4.350 -0.061 0.000 0.192 166 E C 2.327 178.831 176.600 -0.160 0.000 0.984 166 E CA 1.012 57.361 56.400 -0.086 0.000 0.806 166 E CB -0.160 29.504 29.700 -0.061 0.000 0.750 166 E HN 0.474 nan 8.360 nan 0.000 0.458 167 A N 1.067 123.777 122.820 -0.183 0.000 1.972 167 A HA -0.172 4.112 4.320 -0.061 0.000 0.219 167 A C 2.331 179.801 177.584 -0.190 0.000 1.169 167 A CA 1.769 53.674 52.037 -0.220 0.000 0.635 167 A CB -0.768 18.089 19.000 -0.239 0.000 0.810 167 A HN 0.165 nan 8.150 nan 0.000 0.446 168 T N 0.030 114.495 114.554 -0.148 0.000 2.821 168 T HA -0.103 4.211 4.350 -0.061 0.000 0.267 168 T C 1.701 176.356 174.700 -0.074 0.000 1.046 168 T CA 1.528 63.561 62.100 -0.112 0.000 1.139 168 T CB -0.217 68.598 68.868 -0.089 0.000 0.871 168 T HN 0.679 nan 8.240 nan 0.000 0.454 169 E N 0.644 120.806 120.200 -0.062 0.000 2.072 169 E HA -0.074 4.240 4.350 -0.061 0.000 0.191 169 E C 2.344 178.957 176.600 0.022 0.000 0.985 169 E CA 0.835 57.244 56.400 0.016 0.000 0.801 169 E CB -0.234 29.499 29.700 0.055 0.000 0.750 169 E HN 0.251 nan 8.360 nan 0.000 0.452 170 V N 1.447 121.220 119.914 -0.235 0.000 2.343 170 V HA -0.227 3.856 4.120 -0.061 0.000 0.247 170 V C 2.276 178.318 176.094 -0.086 0.000 1.051 170 V CA 1.306 63.331 62.300 -0.459 0.000 1.036 170 V CB -0.349 31.034 31.823 -0.734 0.000 0.654 170 V HN 0.214 nan 8.190 nan 0.000 0.451 171 L N 0.818 121.977 121.223 -0.106 0.000 2.093 171 L HA -0.037 4.267 4.340 -0.061 0.000 0.208 171 L C 2.428 179.286 176.870 -0.020 0.000 1.085 171 L CA 2.206 56.998 54.840 -0.080 0.000 0.755 171 L CB -0.939 41.049 42.059 -0.119 0.000 0.904 171 L HN 0.222 nan 8.230 nan 0.000 0.435 172 A N -1.209 121.624 122.820 0.022 0.000 1.902 172 A HA -0.284 4.000 4.320 -0.061 0.000 0.217 172 A C 2.152 179.800 177.584 0.106 0.000 1.181 172 A CA 1.727 53.790 52.037 0.044 0.000 0.623 172 A CB -1.462 17.573 19.000 0.058 0.000 0.818 172 A HN 0.722 nan 8.150 nan 0.000 0.443 173 W N 0.592 121.919 121.300 0.045 0.000 2.355 173 W HA -0.156 4.462 4.660 -0.069 0.000 0.309 173 W C 1.807 178.348 176.519 0.037 0.000 1.206 173 W CA 1.916 59.321 57.345 0.100 0.000 1.284 173 W CB -0.387 29.260 29.460 0.312 0.000 1.145 173 W HN 0.256 nan 8.180 nan 0.000 0.502 174 L N 0.132 121.448 121.223 0.155 0.000 2.012 174 L HA -0.301 4.002 4.340 -0.061 0.000 0.210 174 L C 2.578 179.291 176.870 -0.262 0.000 1.073 174 L CA 1.595 56.370 54.840 -0.109 0.000 0.748 174 L CB -1.040 40.987 42.059 -0.052 0.000 0.891 174 L HN 0.088 nan 8.230 nan 0.000 0.431 175 L N -0.894 120.218 121.223 -0.184 0.000 2.056 175 L HA -0.223 4.080 4.340 -0.061 0.000 0.207 175 L C 2.818 179.575 176.870 -0.188 0.000 1.078 175 L CA 1.194 55.924 54.840 -0.183 0.000 0.749 175 L CB -0.580 41.397 42.059 -0.135 0.000 0.901 175 L HN 0.282 nan 8.230 nan 0.000 0.433 176 R N 0.234 120.620 120.500 -0.190 0.000 2.083 176 R HA -0.177 4.126 4.340 -0.061 0.000 0.237 176 R C 2.224 178.367 176.300 -0.261 0.000 1.137 176 R CA 1.493 57.483 56.100 -0.183 0.000 0.951 176 R CB -0.011 30.196 30.300 -0.154 0.000 0.851 176 R HN 0.291 nan 8.270 nan 0.000 0.434 177 E N 0.290 120.217 120.200 -0.455 0.000 2.110 177 E HA -0.155 4.159 4.350 -0.061 0.000 0.193 177 E C 1.868 178.309 176.600 -0.266 0.000 0.988 177 E CA 1.270 57.388 56.400 -0.471 0.000 0.804 177 E CB -0.266 28.902 29.700 -0.885 0.000 0.745 177 E HN 0.476 nan 8.360 nan 0.000 0.458 178 A N 1.230 123.911 122.820 -0.233 0.000 1.898 178 A HA -0.112 4.172 4.320 -0.061 0.000 0.216 178 A C 2.376 179.904 177.584 -0.093 0.000 1.181 178 A CA 0.969 52.947 52.037 -0.099 0.000 0.620 178 A CB -0.704 18.222 19.000 -0.124 0.000 0.819 178 A HN 0.183 nan 8.150 nan 0.000 0.442 179 L N -1.126 120.021 121.223 -0.126 0.000 2.191 179 L HA -0.134 4.169 4.340 -0.061 0.000 0.212 179 L C 2.432 179.242 176.870 -0.100 0.000 1.103 179 L CA 1.072 55.842 54.840 -0.117 0.000 0.769 179 L CB -0.320 41.672 42.059 -0.111 0.000 0.908 179 L HN 0.336 nan 8.230 nan 0.000 0.438 180 R N -0.253 120.188 120.500 -0.099 0.000 2.310 180 R HA 0.119 4.422 4.340 -0.061 0.000 0.202 180 R C 1.180 177.441 176.300 -0.064 0.000 0.933 180 R CA 0.574 56.629 56.100 -0.075 0.000 1.054 180 R CB 0.271 30.523 30.300 -0.081 0.000 0.985 180 R HN 0.424 nan 8.270 nan 0.000 0.489 181 G N 0.474 109.233 108.800 -0.069 0.000 2.141 181 G HA2 -0.290 3.633 3.960 -0.061 0.000 0.231 181 G HA3 -0.290 3.633 3.960 -0.061 0.000 0.231 181 G C 0.229 175.122 174.900 -0.012 0.000 0.984 181 G CA -0.082 44.984 45.100 -0.056 0.000 0.660 181 G HN 0.482 nan 8.290 nan 0.000 0.525 182 A N 1.260 124.076 122.820 -0.006 0.000 2.511 182 A HA 0.595 4.878 4.320 -0.061 0.000 0.242 182 A C -0.746 176.928 177.584 0.151 0.000 1.069 182 A CA -0.047 52.007 52.037 0.028 0.000 0.763 182 A CB 0.223 19.190 19.000 -0.055 0.000 1.001 182 A HN 0.353 nan 8.150 nan 0.000 0.498 183 P HA 0.102 nan 4.420 nan 0.000 0.274 183 P C 0.436 177.852 177.300 0.194 0.000 1.237 183 P CA -0.423 62.821 63.100 0.240 0.000 0.793 183 P CB 0.901 32.688 31.700 0.145 0.000 0.977 184 K N 1.734 122.204 120.400 0.117 0.000 2.074 184 K HA -0.212 4.072 4.320 -0.061 0.000 0.209 184 K C 1.872 178.476 176.600 0.006 0.000 1.048 184 K CA 1.959 58.136 56.287 -0.183 0.000 0.926 184 K CB -0.154 32.067 32.500 -0.464 0.000 0.713 184 K HN 0.491 nan 8.250 nan 0.000 0.444 185 E N 0.445 120.690 120.200 0.075 0.000 2.118 185 E HA -0.222 4.091 4.350 -0.061 0.000 0.195 185 E C 1.848 178.554 176.600 0.177 0.000 0.992 185 E CA 1.447 57.934 56.400 0.145 0.000 0.804 185 E CB -0.410 29.368 29.700 0.130 0.000 0.741 185 E HN 0.414 nan 8.360 nan 0.000 0.458 186 A N 1.746 124.661 122.820 0.158 0.000 1.930 186 A HA -0.007 4.276 4.320 -0.061 0.000 0.217 186 A C 2.501 180.240 177.584 0.258 0.000 1.175 186 A CA 1.020 53.174 52.037 0.195 0.000 0.627 186 A CB -0.644 18.450 19.000 0.157 0.000 0.815 186 A HN 0.217 nan 8.150 nan 0.000 0.443 187 L N -0.587 120.745 121.223 0.182 0.000 2.046 187 L HA -0.162 4.141 4.340 -0.061 0.000 0.208 187 L C 2.443 179.435 176.870 0.204 0.000 1.077 187 L CA 1.092 56.044 54.840 0.187 0.000 0.747 187 L CB -0.533 41.567 42.059 0.068 0.000 0.896 187 L HN 0.354 nan 8.230 nan 0.000 0.432 188 L N -0.543 120.759 121.223 0.131 0.000 2.217 188 L HA -0.110 4.194 4.340 -0.061 0.000 0.211 188 L C 2.764 179.769 176.870 0.225 0.000 1.107 188 L CA 0.719 55.577 54.840 0.031 0.000 0.783 188 L CB -0.676 41.440 42.059 0.094 0.000 0.919 188 L HN 0.226 nan 8.230 nan 0.000 0.442 189 A N -0.054 122.934 122.820 0.281 0.000 2.015 189 A HA -0.058 4.226 4.320 -0.061 0.000 0.219 189 A C 1.570 179.283 177.584 0.215 0.000 1.163 189 A CA 0.364 52.569 52.037 0.280 0.000 0.646 189 A CB -0.373 18.771 19.000 0.240 0.000 0.806 189 A HN 0.402 nan 8.150 nan 0.000 0.448 190 L N -0.805 120.546 121.223 0.214 0.000 3.829 190 L HA -0.337 3.966 4.340 -0.061 0.000 0.440 190 L C 1.312 178.136 176.870 -0.078 0.000 1.192 190 L CA 0.711 55.581 54.840 0.051 0.000 0.848 190 L CB -1.910 40.213 42.059 0.106 0.000 1.744 190 L HN 0.697 nan 8.230 nan 0.000 0.920 191 E N 0.843 121.011 120.200 -0.053 0.000 2.086 191 E HA -0.241 4.072 4.350 -0.061 0.000 0.200 191 E C -0.543 175.912 176.600 -0.242 0.000 1.012 191 E CA 2.061 58.415 56.400 -0.077 0.000 0.812 191 E CB -0.204 29.503 29.700 0.012 0.000 0.743 191 E HN 0.506 nan 8.360 nan 0.000 0.453 192 P HA -0.119 nan 4.420 nan 0.000 0.222 192 P C 0.312 177.134 177.300 -0.796 0.000 1.147 192 P CA 1.102 63.762 63.100 -0.732 0.000 0.790 192 P CB -0.011 30.999 31.700 -1.150 0.000 0.780 193 F N -1.644 118.096 119.950 -0.350 0.000 2.749 193 F HA 0.137 4.626 4.527 -0.063 0.000 0.300 193 F C 1.174 176.898 175.800 -0.127 0.000 1.103 193 F CA -0.164 57.698 58.000 -0.230 0.000 1.342 193 F CB -0.192 38.657 39.000 -0.251 0.000 1.098 193 F HN -0.365 nan 8.300 nan 0.000 0.586 194 R N 0.883 121.389 120.500 0.011 0.000 2.421 194 R HA 0.305 4.608 4.340 -0.061 0.000 0.305 194 R C 1.298 177.603 176.300 0.007 0.000 1.039 194 R CA 0.312 56.429 56.100 0.029 0.000 1.003 194 R CB -0.581 29.733 30.300 0.024 0.000 0.959 194 R HN 0.440 nan 8.270 nan 0.000 0.427 195 G N 1.022 109.836 108.800 0.024 0.000 2.162 195 G HA2 -0.327 3.597 3.960 -0.061 0.000 0.260 195 G HA3 -0.327 3.597 3.960 -0.061 0.000 0.260 195 G C 0.348 175.253 174.900 0.007 0.000 0.976 195 G CA 0.337 45.444 45.100 0.012 0.000 0.655 195 G HN 0.892 nan 8.290 nan 0.000 0.533 196 A N -0.090 122.742 122.820 0.020 0.000 2.351 196 A HA 0.551 4.835 4.320 -0.061 0.000 0.257 196 A C 0.395 178.000 177.584 0.035 0.000 1.087 196 A CA 0.559 52.610 52.037 0.024 0.000 0.798 196 A CB 0.420 19.457 19.000 0.062 0.000 1.033 196 A HN 0.591 nan 8.150 nan 0.000 0.488 197 D N 1.539 121.954 120.400 0.026 0.000 2.455 197 D HA 0.390 4.993 4.640 -0.061 0.000 0.234 197 D C -0.379 175.944 176.300 0.038 0.000 1.224 197 D CA 0.404 54.418 54.000 0.023 0.000 0.999 197 D CB -0.637 40.170 40.800 0.012 0.000 1.072 197 D HN 0.374 nan 8.370 nan 0.000 0.514 198 L N 1.781 123.031 121.223 0.045 0.000 2.303 198 L HA 0.354 4.657 4.340 -0.061 0.000 0.266 198 L C 0.687 177.601 176.870 0.073 0.000 1.011 198 L CA -1.392 53.485 54.840 0.061 0.000 0.818 198 L CB 1.439 43.530 42.059 0.054 0.000 1.326 198 L HN 0.356 nan 8.230 nan 0.000 0.435 199 H N 1.909 120.979 119.070 0.001 0.000 3.001 199 H HA -0.003 4.518 4.556 -0.058 0.000 0.334 199 H C -2.001 173.340 175.328 0.021 0.000 1.034 199 H CA -0.832 55.224 56.048 0.014 0.000 1.420 199 H CB 1.542 31.313 29.762 0.015 0.000 1.405 199 H HN 0.285 nan 8.280 nan 0.000 0.593 200 P HA -0.207 nan 4.420 nan 0.000 0.216 200 P C 1.109 178.492 177.300 0.138 0.000 1.154 200 P CA 2.544 65.617 63.100 -0.045 0.000 0.865 200 P CB -0.009 31.598 31.700 -0.154 0.000 0.789 201 A N -1.103 121.955 122.820 0.396 0.000 1.902 201 A HA -0.170 4.114 4.320 -0.061 0.000 0.217 201 A C 2.128 179.820 177.584 0.181 0.000 1.181 201 A CA 1.459 53.690 52.037 0.323 0.000 0.623 201 A CB -1.581 17.686 19.000 0.445 0.000 0.818 201 A HN 0.166 nan 8.150 nan 0.000 0.443 202 L N -0.325 120.993 121.223 0.158 0.000 2.156 202 L HA -0.004 4.299 4.340 -0.061 0.000 0.208 202 L C 2.381 179.272 176.870 0.036 0.000 1.095 202 L CA 2.034 56.891 54.840 0.027 0.000 0.770 202 L CB -0.604 41.437 42.059 -0.030 0.000 0.914 202 L HN 0.462 nan 8.230 nan 0.000 0.439 203 R N -0.742 119.799 120.500 0.067 0.000 2.081 203 R HA -0.148 4.155 4.340 -0.061 0.000 0.235 203 R C 2.436 178.771 176.300 0.057 0.000 1.131 203 R CA 1.454 57.586 56.100 0.053 0.000 0.960 203 R CB -0.153 30.175 30.300 0.047 0.000 0.856 203 R HN 0.302 nan 8.270 nan 0.000 0.436 204 R N -0.297 120.242 120.500 0.065 0.000 2.120 204 R HA -0.093 4.210 4.340 -0.061 0.000 0.234 204 R C 2.209 178.546 176.300 0.062 0.000 1.123 204 R CA 1.441 57.577 56.100 0.059 0.000 0.975 204 R CB -0.139 30.199 30.300 0.064 0.000 0.866 204 R HN 0.131 nan 8.270 nan 0.000 0.446 205 V N 0.144 120.102 119.914 0.073 0.000 2.270 205 V HA -0.206 3.877 4.120 -0.061 0.000 0.245 205 V C 2.281 178.480 176.094 0.175 0.000 1.043 205 V CA 1.585 63.952 62.300 0.111 0.000 1.014 205 V CB -0.299 31.566 31.823 0.071 0.000 0.645 205 V HN 0.114 nan 8.190 nan 0.000 0.447 206 V N -0.003 119.974 119.914 0.105 0.000 2.469 206 V HA -0.249 3.835 4.120 -0.061 0.000 0.251 206 V C 2.085 178.279 176.094 0.167 0.000 1.064 206 V CA 1.821 64.197 62.300 0.126 0.000 1.066 206 V CB -0.740 31.114 31.823 0.051 0.000 0.667 206 V HN 0.641 nan 8.190 nan 0.000 0.461 207 E N -0.366 119.898 120.200 0.107 0.000 2.494 207 E HA 0.257 4.571 4.350 -0.061 0.000 0.193 207 E C 1.493 178.130 176.600 0.061 0.000 1.074 207 E CA 0.554 57.010 56.400 0.092 0.000 0.867 207 E CB 0.222 29.962 29.700 0.068 0.000 0.924 207 E HN 0.660 nan 8.360 nan 0.000 0.502 208 G N 0.108 108.867 108.800 -0.068 0.000 2.183 208 G HA2 -0.206 3.718 3.960 -0.061 0.000 0.168 208 G HA3 -0.206 3.718 3.960 -0.061 0.000 0.168 208 G C 0.912 175.571 174.900 -0.402 0.000 1.008 208 G CA -0.239 44.646 45.100 -0.358 0.000 0.677 208 G HN 0.418 nan 8.290 nan 0.000 0.498 209 G N 1.056 109.737 108.800 -0.198 0.000 2.470 209 G HA2 0.133 4.056 3.960 -0.061 0.000 0.220 209 G HA3 0.133 4.056 3.960 -0.061 0.000 0.220 209 G C 1.483 176.330 174.900 -0.088 0.000 1.121 209 G CA 1.600 46.654 45.100 -0.076 0.000 0.766 209 G HN 1.116 nan 8.290 nan 0.000 0.553 210 F N -1.799 118.104 119.950 -0.079 0.000 2.661 210 F HA 0.237 4.731 4.527 -0.055 0.000 0.298 210 F C 1.876 177.726 175.800 0.082 0.000 1.137 210 F CA -0.787 57.181 58.000 -0.054 0.000 1.454 210 F CB -0.606 38.301 39.000 -0.155 0.000 1.103 210 F HN 0.152 nan 8.300 nan 0.000 0.577 211 W N 1.257 122.416 121.300 -0.235 0.000 2.465 211 W HA 0.004 4.632 4.660 -0.054 0.000 0.268 211 W C 1.029 177.671 176.519 0.205 0.000 1.242 211 W CA 0.214 57.571 57.345 0.021 0.000 1.248 211 W CB -0.136 29.226 29.460 -0.162 0.000 1.118 211 W HN -0.040 nan 8.180 nan 0.000 0.587 212 E N 0.909 121.276 120.200 0.278 0.000 2.266 212 E HA 0.454 4.767 4.350 -0.061 0.000 0.277 212 E C -0.208 176.311 176.600 -0.136 0.000 1.018 212 E CA -0.479 55.998 56.400 0.127 0.000 0.840 212 E CB 0.941 30.666 29.700 0.042 0.000 1.082 212 E HN -0.007 nan 8.360 nan 0.000 0.395 213 A N 5.508 128.132 122.820 -0.326 0.000 2.488 213 A HA 0.374 4.658 4.320 -0.061 0.000 0.249 213 A C -2.146 175.038 177.584 -0.667 0.000 1.083 213 A CA -1.029 50.379 52.037 -1.048 0.000 0.768 213 A CB -0.340 18.288 19.000 -0.621 0.000 1.017 213 A HN 0.560 nan 8.150 nan 0.000 0.496 214 P HA 0.149 nan 4.420 nan 0.000 0.272 214 P C 0.477 177.613 177.300 -0.274 0.000 1.230 214 P CA -0.302 62.584 63.100 -0.356 0.000 0.788 214 P CB 0.612 32.147 31.700 -0.274 0.000 0.949 215 E N 0.710 120.820 120.200 -0.150 0.000 2.371 215 E HA -0.029 4.285 4.350 -0.061 0.000 0.194 215 E C 0.179 176.738 176.600 -0.068 0.000 1.012 215 E CA 0.982 57.322 56.400 -0.100 0.000 0.860 215 E CB 0.116 29.780 29.700 -0.061 0.000 0.811 215 E HN 0.636 nan 8.360 nan 0.000 0.502 216 E N -2.089 118.073 120.200 -0.063 0.000 2.417 216 E HA 0.408 4.722 4.350 -0.061 0.000 0.280 216 E C -0.295 176.302 176.600 -0.005 0.000 1.112 216 E CA -0.704 55.688 56.400 -0.014 0.000 0.863 216 E CB -0.233 29.475 29.700 0.012 0.000 1.346 216 E HN -0.067 nan 8.360 nan 0.000 0.443 217 G N 1.271 110.090 108.800 0.031 0.000 2.396 217 G HA2 0.518 4.442 3.960 -0.061 0.000 0.292 217 G HA3 0.518 4.442 3.960 -0.061 0.000 0.292 217 G C -2.420 172.506 174.900 0.042 0.000 1.106 217 G CA -1.240 43.885 45.100 0.042 0.000 1.055 217 G HN 0.242 nan 8.290 nan 0.000 0.424 218 P HA 0.189 nan 4.420 nan 0.000 0.274 218 P C 1.010 178.353 177.300 0.070 0.000 1.231 218 P CA -0.146 62.993 63.100 0.065 0.000 0.790 218 P CB 1.517 33.269 31.700 0.087 0.000 0.951 219 G N 0.696 109.550 108.800 0.090 0.000 2.796 219 G HA2 -0.064 3.860 3.960 -0.061 0.000 0.210 219 G HA3 -0.064 3.860 3.960 -0.061 0.000 0.210 219 G C -0.184 174.789 174.900 0.122 0.000 1.146 219 G CA 0.375 45.526 45.100 0.086 0.000 0.779 219 G HN 0.446 nan 8.290 nan 0.000 0.535 220 Y N 2.425 122.720 120.300 -0.008 0.000 2.465 220 Y HA 0.435 4.952 4.550 -0.054 0.000 0.331 220 Y C 1.478 177.355 175.900 -0.039 0.000 1.102 220 Y CA -1.007 57.080 58.100 -0.021 0.000 1.358 220 Y CB 1.226 39.673 38.460 -0.022 0.000 1.213 220 Y HN 0.100 nan 8.280 nan 0.000 0.525 221 A N 7.569 130.179 122.820 -0.350 0.000 1.881 221 A HA -0.229 4.054 4.320 -0.061 0.000 0.219 221 A C -0.477 176.868 177.584 -0.398 0.000 1.215 221 A CA 2.300 54.117 52.037 -0.367 0.000 0.648 221 A CB -1.976 16.804 19.000 -0.367 0.000 0.832 221 A HN 0.743 nan 8.150 nan 0.000 0.455 222 P HA -0.092 nan 4.420 nan 0.000 0.215 222 P C 1.716 178.923 177.300 -0.155 0.000 1.153 222 P CA 1.757 64.636 63.100 -0.368 0.000 0.853 222 P CB -0.386 31.068 31.700 -0.411 0.000 0.788 223 G N -1.265 107.491 108.800 -0.074 0.000 2.408 223 G HA2 -0.213 3.710 3.960 -0.061 0.000 0.217 223 G HA3 -0.213 3.710 3.960 -0.061 0.000 0.217 223 G C 1.431 176.343 174.900 0.020 0.000 1.150 223 G CA 1.316 46.449 45.100 0.056 0.000 0.776 223 G HN 0.182 nan 8.290 nan 0.000 0.542 224 T N 1.115 115.658 114.554 -0.018 0.000 2.746 224 T HA -0.116 4.198 4.350 -0.061 0.000 0.267 224 T C 2.234 176.924 174.700 -0.016 0.000 1.039 224 T CA 1.159 63.253 62.100 -0.010 0.000 1.142 224 T CB -0.222 68.622 68.868 -0.039 0.000 0.866 224 T HN 0.136 nan 8.240 nan 0.000 0.444 225 L N 1.477 122.660 121.223 -0.066 0.000 2.046 225 L HA 0.091 4.395 4.340 -0.061 0.000 0.208 225 L C 2.595 179.444 176.870 -0.035 0.000 1.077 225 L CA 1.810 56.601 54.840 -0.081 0.000 0.747 225 L CB -1.013 40.964 42.059 -0.137 0.000 0.896 225 L HN 0.223 nan 8.230 nan 0.000 0.432 226 A N -0.550 122.276 122.820 0.009 0.000 1.933 226 A HA -0.098 4.185 4.320 -0.061 0.000 0.218 226 A C 2.439 180.125 177.584 0.170 0.000 1.175 226 A CA 1.759 53.856 52.037 0.099 0.000 0.628 226 A CB -1.109 17.956 19.000 0.109 0.000 0.814 226 A HN 0.570 nan 8.150 nan 0.000 0.444 227 A N -0.262 122.640 122.820 0.137 0.000 1.930 227 A HA 0.218 4.502 4.320 -0.061 0.000 0.217 227 A C 2.477 180.242 177.584 0.303 0.000 1.175 227 A CA 1.902 54.066 52.037 0.211 0.000 0.627 227 A CB -0.898 18.177 19.000 0.126 0.000 0.815 227 A HN 0.991 nan 8.150 nan 0.000 0.443 228 A N -0.233 122.699 122.820 0.187 0.000 1.898 228 A HA 0.012 4.295 4.320 -0.061 0.000 0.216 228 A C 2.146 179.853 177.584 0.205 0.000 1.181 228 A CA 1.380 53.541 52.037 0.207 0.000 0.620 228 A CB -0.575 18.476 19.000 0.085 0.000 0.819 228 A HN 0.454 nan 8.150 nan 0.000 0.442 229 L N -2.351 118.910 121.223 0.063 0.000 2.083 229 L HA -0.195 4.109 4.340 -0.061 0.000 0.209 229 L C 2.508 179.435 176.870 0.094 0.000 1.083 229 L CA 1.599 56.386 54.840 -0.089 0.000 0.752 229 L CB -0.478 41.262 42.059 -0.531 0.000 0.899 229 L HN 0.796 nan 8.230 nan 0.000 0.433 230 W N 0.946 122.305 121.300 0.099 0.000 2.355 230 W HA -0.218 4.403 4.660 -0.065 0.000 0.309 230 W C 2.480 179.099 176.519 0.167 0.000 1.206 230 W CA 1.680 59.135 57.345 0.183 0.000 1.284 230 W CB -0.225 29.331 29.460 0.161 0.000 1.145 230 W HN 0.076 nan 8.180 nan 0.000 0.502 231 A N -0.189 122.614 122.820 -0.028 0.000 1.933 231 A HA -0.175 4.108 4.320 -0.061 0.000 0.218 231 A C 1.955 179.504 177.584 -0.057 0.000 1.175 231 A CA 1.533 53.344 52.037 -0.376 0.000 0.628 231 A CB -1.438 17.434 19.000 -0.213 0.000 0.814 231 A HN 0.489 nan 8.150 nan 0.000 0.444 232 F N 1.023 121.029 119.950 0.093 0.000 2.146 232 F HA 0.003 4.502 4.527 -0.047 0.000 0.298 232 F C 2.473 178.263 175.800 -0.016 0.000 1.096 232 F CA 0.865 58.947 58.000 0.137 0.000 1.275 232 F CB -0.595 38.378 39.000 -0.045 0.000 1.008 232 F HN 0.237 nan 8.300 nan 0.000 0.480 233 A N 0.463 123.219 122.820 -0.106 0.000 1.930 233 A HA -0.126 4.157 4.320 -0.061 0.000 0.217 233 A C 2.234 179.753 177.584 -0.108 0.000 1.175 233 A CA 1.369 53.345 52.037 -0.102 0.000 0.627 233 A CB -0.417 18.678 19.000 0.158 0.000 0.815 233 A HN 0.309 nan 8.150 nan 0.000 0.443 234 R N -0.209 120.140 120.500 -0.251 0.000 2.173 234 R HA 0.069 4.372 4.340 -0.061 0.000 0.208 234 R C 1.250 177.434 176.300 -0.193 0.000 1.035 234 R CA 0.539 56.485 56.100 -0.257 0.000 1.004 234 R CB -1.287 28.713 30.300 -0.500 0.000 0.917 234 R HN 0.389 nan 8.270 nan 0.000 0.462 235 G N 0.788 109.479 108.800 -0.183 0.000 2.378 235 G HA2 0.116 4.039 3.960 -0.061 0.000 0.255 235 G HA3 0.116 4.039 3.960 -0.061 0.000 0.255 235 G C 0.454 175.358 174.900 0.007 0.000 1.270 235 G CA -0.427 44.628 45.100 -0.076 0.000 0.876 235 G HN 0.157 nan 8.290 nan 0.000 0.521 236 R N 0.525 121.026 120.500 0.002 0.000 2.240 236 R HA 0.115 4.419 4.340 -0.061 0.000 0.203 236 R C -0.002 176.321 176.300 0.038 0.000 1.011 236 R CA 1.040 57.163 56.100 0.039 0.000 1.007 236 R CB 0.206 30.513 30.300 0.012 0.000 0.911 236 R HN 0.823 nan 8.270 nan 0.000 0.468 237 D N -3.195 117.146 120.400 -0.100 0.000 2.626 237 D HA -0.014 4.589 4.640 -0.061 0.000 0.278 237 D C 0.151 176.166 176.300 -0.475 0.000 1.211 237 D CA -0.828 52.877 54.000 -0.492 0.000 0.903 237 D CB -0.144 40.493 40.800 -0.272 0.000 1.408 237 D HN -0.207 nan 8.370 nan 0.000 0.454 238 F N 0.375 119.835 119.950 -0.818 0.000 2.065 238 F HA -0.165 4.321 4.527 -0.068 0.000 0.298 238 F C 2.179 178.089 175.800 0.184 0.000 1.112 238 F CA 2.360 60.309 58.000 -0.085 0.000 1.212 238 F CB 0.104 39.113 39.000 0.016 0.000 0.975 238 F HN 0.627 nan 8.300 nan 0.000 0.476 239 E N 0.028 120.375 120.200 0.246 0.000 2.038 239 E HA -0.327 3.987 4.350 -0.061 0.000 0.195 239 E C 2.273 178.946 176.600 0.121 0.000 1.000 239 E CA 1.678 58.181 56.400 0.172 0.000 0.803 239 E CB -0.403 29.235 29.700 -0.104 0.000 0.750 239 E HN 0.653 nan 8.360 nan 0.000 0.448 240 E N -0.718 119.494 120.200 0.021 0.000 2.077 240 E HA -0.165 4.149 4.350 -0.061 0.000 0.193 240 E C 2.020 178.569 176.600 -0.085 0.000 0.989 240 E CA 1.256 57.648 56.400 -0.014 0.000 0.800 240 E CB -0.334 29.346 29.700 -0.033 0.000 0.746 240 E HN 0.376 nan 8.360 nan 0.000 0.452 241 G N 0.863 109.604 108.800 -0.098 0.000 2.418 241 G HA2 -0.293 3.631 3.960 -0.061 0.000 0.217 241 G HA3 -0.293 3.631 3.960 -0.061 0.000 0.217 241 G C 1.474 175.839 174.900 -0.891 0.000 1.158 241 G CA 1.027 45.926 45.100 -0.334 0.000 0.771 241 G HN 0.263 nan 8.290 nan 0.000 0.545 242 M N 0.701 119.927 119.600 -0.623 0.000 2.117 242 M HA 0.075 4.518 4.480 -0.061 0.000 0.262 242 M C 2.497 178.676 176.300 -0.202 0.000 1.065 242 M CA 1.277 56.291 55.300 -0.476 0.000 1.114 242 M CB -0.378 32.240 32.600 0.029 0.000 1.361 242 M HN 0.136 nan 8.290 nan 0.000 0.408 243 R N -0.512 119.977 120.500 -0.019 0.000 2.096 243 R HA -0.080 4.223 4.340 -0.061 0.000 0.235 243 R C 2.242 178.546 176.300 0.008 0.000 1.127 243 R CA 1.596 57.726 56.100 0.050 0.000 0.968 243 R CB -0.688 29.683 30.300 0.119 0.000 0.861 243 R HN 0.413 nan 8.270 nan 0.000 0.440 244 L N 0.125 121.303 121.223 -0.074 0.000 2.046 244 L HA -0.174 4.130 4.340 -0.061 0.000 0.208 244 L C 2.695 179.651 176.870 0.142 0.000 1.077 244 L CA 1.254 56.098 54.840 0.006 0.000 0.747 244 L CB -0.608 41.298 42.059 -0.255 0.000 0.896 244 L HN 0.249 nan 8.230 nan 0.000 0.432 245 A N 0.201 122.980 122.820 -0.068 0.000 1.845 245 A HA -0.188 4.095 4.320 -0.061 0.000 0.215 245 A C 2.290 179.924 177.584 0.083 0.000 1.195 245 A CA 2.169 54.216 52.037 0.017 0.000 0.616 245 A CB -1.017 17.850 19.000 -0.221 0.000 0.832 245 A HN 0.317 nan 8.150 nan 0.000 0.443 246 V N -1.973 117.964 119.914 0.038 0.000 2.515 246 V HA -0.138 3.946 4.120 -0.061 0.000 0.250 246 V C 1.453 177.659 176.094 0.186 0.000 1.058 246 V CA 2.089 64.439 62.300 0.082 0.000 1.064 246 V CB -1.061 30.784 31.823 0.036 0.000 0.675 246 V HN 0.498 nan 8.190 nan 0.000 0.461 247 N N 0.491 119.317 118.700 0.210 0.000 2.521 247 N HA 0.151 4.854 4.740 -0.061 0.000 0.188 247 N C 1.439 177.095 175.510 0.244 0.000 1.146 247 N CA 0.763 53.985 53.050 0.288 0.000 0.893 247 N CB 0.089 38.661 38.487 0.142 0.000 0.975 247 N HN 0.522 nan 8.380 nan 0.000 0.451 248 L N -0.134 121.216 121.223 0.211 0.000 2.478 248 L HA 0.065 4.368 4.340 -0.061 0.000 0.223 248 L C 1.425 178.408 176.870 0.187 0.000 1.140 248 L CA 0.122 55.039 54.840 0.128 0.000 0.842 248 L CB -0.564 41.538 42.059 0.072 0.000 0.953 248 L HN 0.130 nan 8.230 nan 0.000 0.452 249 G N -0.293 108.686 108.800 0.297 0.000 2.601 249 G HA2 -0.055 3.868 3.960 -0.061 0.000 0.252 249 G HA3 -0.055 3.868 3.960 -0.061 0.000 0.252 249 G C 0.567 175.527 174.900 0.099 0.000 1.294 249 G CA -0.269 44.973 45.100 0.237 0.000 0.912 249 G HN 0.752 nan 8.290 nan 0.000 0.574 250 G N -0.538 108.299 108.800 0.062 0.000 2.583 250 G HA2 -0.124 3.800 3.960 -0.061 0.000 0.292 250 G HA3 -0.124 3.800 3.960 -0.061 0.000 0.292 250 G C 0.417 175.334 174.900 0.029 0.000 1.203 250 G CA 1.343 46.467 45.100 0.040 0.000 0.987 250 G HN 1.981 nan 8.290 nan 0.000 0.554 251 D N 2.293 122.716 120.400 0.039 0.000 2.767 251 D HA 0.533 5.136 4.640 -0.061 0.000 0.231 251 D C 1.715 178.041 176.300 0.044 0.000 1.105 251 D CA 1.078 55.103 54.000 0.042 0.000 1.024 251 D CB -0.178 40.651 40.800 0.047 0.000 1.123 251 D HN 0.784 nan 8.370 nan 0.000 0.470 252 A N 1.924 124.765 122.820 0.035 0.000 1.930 252 A HA -0.190 4.094 4.320 -0.061 0.000 0.217 252 A C 1.881 179.490 177.584 0.043 0.000 1.175 252 A CA 1.481 53.541 52.037 0.039 0.000 0.627 252 A CB -0.142 18.867 19.000 0.014 0.000 0.815 252 A HN 0.508 nan 8.150 nan 0.000 0.443 253 D N -0.726 119.701 120.400 0.046 0.000 2.144 253 D HA -0.113 4.491 4.640 -0.061 0.000 0.200 253 D C 1.575 177.912 176.300 0.061 0.000 0.978 253 D CA 1.924 55.961 54.000 0.062 0.000 0.833 253 D CB -1.143 39.710 40.800 0.088 0.000 0.961 253 D HN 0.312 nan 8.370 nan 0.000 0.470 254 T N 0.287 114.872 114.554 0.051 0.000 2.896 254 T HA 0.003 4.316 4.350 -0.061 0.000 0.263 254 T C 2.223 176.944 174.700 0.035 0.000 1.050 254 T CA 0.753 62.873 62.100 0.033 0.000 1.140 254 T CB -0.201 68.680 68.868 0.022 0.000 0.877 254 T HN 0.012 nan 8.240 nan 0.000 0.457 255 V N 1.646 121.590 119.914 0.051 0.000 2.427 255 V HA -0.077 4.006 4.120 -0.061 0.000 0.248 255 V C 2.850 179.004 176.094 0.100 0.000 1.051 255 V CA 1.980 64.323 62.300 0.071 0.000 1.048 255 V CB -1.254 30.618 31.823 0.081 0.000 0.666 255 V HN 0.593 nan 8.190 nan 0.000 0.456 256 G N -0.488 108.364 108.800 0.086 0.000 2.422 256 G HA2 -0.189 3.734 3.960 -0.061 0.000 0.218 256 G HA3 -0.189 3.734 3.960 -0.061 0.000 0.218 256 G C 1.749 176.731 174.900 0.136 0.000 1.146 256 G CA 0.991 46.155 45.100 0.107 0.000 0.769 256 G HN 0.599 nan 8.290 nan 0.000 0.547 257 A N 0.055 122.925 122.820 0.083 0.000 1.930 257 A HA 0.134 4.417 4.320 -0.061 0.000 0.217 257 A C 2.583 180.180 177.584 0.022 0.000 1.175 257 A CA 1.713 53.780 52.037 0.051 0.000 0.627 257 A CB -0.490 18.517 19.000 0.010 0.000 0.815 257 A HN 0.240 nan 8.150 nan 0.000 0.443 258 V N -1.387 118.537 119.914 0.016 0.000 2.358 258 V HA -0.248 3.836 4.120 -0.061 0.000 0.246 258 V C 2.350 178.424 176.094 -0.034 0.000 1.047 258 V CA 1.957 64.239 62.300 -0.030 0.000 1.035 258 V CB -1.039 30.764 31.823 -0.034 0.000 0.658 258 V HN 0.727 nan 8.190 nan 0.000 0.452 259 Y N 2.083 122.349 120.300 -0.057 0.000 2.165 259 Y HA -0.147 4.369 4.550 -0.057 0.000 0.286 259 Y C 2.334 178.195 175.900 -0.065 0.000 1.155 259 Y CA 1.792 59.848 58.100 -0.073 0.000 1.164 259 Y CB -0.869 37.564 38.460 -0.045 0.000 0.978 259 Y HN 0.192 nan 8.280 nan 0.000 0.513 260 G N -0.268 108.542 108.800 0.017 0.000 2.442 260 G HA2 -0.289 3.634 3.960 -0.061 0.000 0.219 260 G HA3 -0.289 3.634 3.960 -0.061 0.000 0.219 260 G C 1.424 176.357 174.900 0.054 0.000 1.141 260 G CA 1.072 46.233 45.100 0.102 0.000 0.763 260 G HN 0.536 nan 8.290 nan 0.000 0.554 261 Q N -0.783 118.982 119.800 -0.059 0.000 2.016 261 Q HA -0.007 4.297 4.340 -0.061 0.000 0.200 261 Q C 2.501 178.398 176.000 -0.173 0.000 0.978 261 Q CA 1.108 56.853 55.803 -0.097 0.000 0.833 261 Q CB -0.288 28.369 28.738 -0.136 0.000 0.895 261 Q HN 0.415 nan 8.270 nan 0.000 0.427 262 L N 0.706 121.739 121.223 -0.316 0.000 2.005 262 L HA -0.088 4.216 4.340 -0.061 0.000 0.207 262 L C 2.163 178.722 176.870 -0.519 0.000 1.072 262 L CA 2.202 56.746 54.840 -0.493 0.000 0.744 262 L CB -0.896 40.739 42.059 -0.707 0.000 0.895 262 L HN 0.136 nan 8.230 nan 0.000 0.433 263 A N -0.680 121.803 122.820 -0.563 0.000 1.969 263 A HA -0.024 4.260 4.320 -0.061 0.000 0.218 263 A C 2.306 180.111 177.584 0.368 0.000 1.169 263 A CA 1.398 53.345 52.037 -0.149 0.000 0.635 263 A CB -1.513 17.154 19.000 -0.554 0.000 0.810 263 A HN 0.547 nan 8.150 nan 0.000 0.445 264 G N -0.447 108.548 108.800 0.326 0.000 2.418 264 G HA2 0.015 3.938 3.960 -0.061 0.000 0.217 264 G HA3 0.015 3.938 3.960 -0.061 0.000 0.217 264 G C 1.718 176.675 174.900 0.095 0.000 1.158 264 G CA 1.328 46.587 45.100 0.266 0.000 0.771 264 G HN 0.769 nan 8.290 nan 0.000 0.545 265 A N -0.447 122.378 122.820 0.008 0.000 1.930 265 A HA 0.051 4.335 4.320 -0.061 0.000 0.217 265 A C 2.196 179.763 177.584 -0.028 0.000 1.175 265 A CA 1.587 53.595 52.037 -0.048 0.000 0.627 265 A CB -0.519 18.420 19.000 -0.102 0.000 0.815 265 A HN 0.448 nan 8.150 nan 0.000 0.443 266 Y N -1.230 118.973 120.300 -0.162 0.000 2.206 266 Y HA -0.123 4.388 4.550 -0.065 0.000 0.292 266 Y C 1.992 177.797 175.900 -0.158 0.000 1.123 266 Y CA 1.735 59.712 58.100 -0.205 0.000 1.142 266 Y CB -0.232 38.053 38.460 -0.292 0.000 1.006 266 Y HN 0.348 nan 8.280 nan 0.000 0.518 267 Y N -0.044 120.342 120.300 0.143 0.000 2.448 267 Y HA 0.354 4.867 4.550 -0.061 0.000 0.289 267 Y C 1.388 177.267 175.900 -0.034 0.000 1.114 267 Y CA 0.443 58.574 58.100 0.052 0.000 1.235 267 Y CB -0.330 38.286 38.460 0.259 0.000 1.045 267 Y HN 0.146 nan 8.280 nan 0.000 0.554 268 G N -0.024 108.838 108.800 0.103 0.000 2.690 268 G HA2 -0.220 3.704 3.960 -0.061 0.000 0.686 268 G HA3 -0.220 3.704 3.960 -0.061 0.000 0.686 268 G C 0.140 175.006 174.900 -0.056 0.000 1.277 268 G CA -0.284 44.811 45.100 -0.008 0.000 0.799 268 G HN 0.245 nan 8.290 nan 0.000 0.613 269 L N 1.791 122.962 121.223 -0.087 0.000 2.079 269 L HA 0.133 4.437 4.340 -0.061 0.000 0.210 269 L C 2.821 179.621 176.870 -0.117 0.000 1.081 269 L CA 3.577 58.346 54.840 -0.118 0.000 0.752 269 L CB -0.741 41.265 42.059 -0.087 0.000 0.896 269 L HN 1.308 nan 8.230 nan 0.000 0.433 270 G N -1.539 107.212 108.800 -0.081 0.000 2.498 270 G HA2 -0.140 3.784 3.960 -0.061 0.000 0.219 270 G HA3 -0.140 3.784 3.960 -0.061 0.000 0.219 270 G C 1.382 176.233 174.900 -0.081 0.000 1.119 270 G CA 0.593 45.651 45.100 -0.071 0.000 0.766 270 G HN 0.606 nan 8.290 nan 0.000 0.552 271 A N -0.254 122.514 122.820 -0.087 0.000 2.238 271 A HA 0.478 4.762 4.320 -0.061 0.000 0.210 271 A C 0.900 178.382 177.584 -0.169 0.000 1.179 271 A CA -0.306 51.681 52.037 -0.084 0.000 0.827 271 A CB 0.072 19.081 19.000 0.015 0.000 0.856 271 A HN 0.298 nan 8.150 nan 0.000 0.488 272 I N 1.496 121.889 120.570 -0.294 0.000 2.416 272 I HA 0.185 4.319 4.170 -0.061 0.000 0.288 272 I C -2.313 173.676 176.117 -0.213 0.000 1.051 272 I CA -2.123 58.932 61.300 -0.409 0.000 1.375 272 I CB 1.058 38.729 38.000 -0.549 0.000 1.407 272 I HN -0.011 nan 8.210 nan 0.000 0.516 273 P HA -0.088 nan 4.420 nan 0.000 0.257 273 P C 1.016 178.212 177.300 -0.174 0.000 1.162 273 P CA 0.425 63.294 63.100 -0.385 0.000 0.762 273 P CB 0.586 31.680 31.700 -1.010 0.000 0.753 274 G N 4.791 113.519 108.800 -0.120 0.000 2.469 274 G HA2 -0.293 3.631 3.960 -0.061 0.000 0.220 274 G HA3 -0.293 3.631 3.960 -0.061 0.000 0.220 274 G C 1.366 176.282 174.900 0.026 0.000 1.136 274 G CA 0.544 45.622 45.100 -0.036 0.000 0.759 274 G HN 0.602 nan 8.290 nan 0.000 0.562 275 R N -1.301 119.204 120.500 0.008 0.000 2.152 275 R HA -0.058 4.245 4.340 -0.061 0.000 0.232 275 R C 2.120 178.587 176.300 0.278 0.000 1.117 275 R CA 1.238 57.402 56.100 0.106 0.000 0.981 275 R CB -0.454 29.896 30.300 0.083 0.000 0.870 275 R HN 0.407 nan 8.270 nan 0.000 0.451 276 W N 1.518 122.859 121.300 0.068 0.000 2.409 276 W HA 0.139 4.762 4.660 -0.062 0.000 0.299 276 W C 2.070 178.640 176.519 0.085 0.000 1.203 276 W CA 0.158 57.560 57.345 0.094 0.000 1.298 276 W CB -0.668 28.865 29.460 0.122 0.000 1.127 276 W HN 0.012 nan 8.180 nan 0.000 0.528 277 L N -0.200 121.193 121.223 0.283 0.000 2.072 277 L HA -0.119 4.185 4.340 -0.061 0.000 0.205 277 L C 2.525 179.475 176.870 0.135 0.000 1.079 277 L CA 1.224 56.164 54.840 0.167 0.000 0.752 277 L CB -0.789 41.322 42.059 0.086 0.000 0.906 277 L HN -0.130 nan 8.230 nan 0.000 0.436 278 R N -0.021 120.554 120.500 0.125 0.000 2.148 278 R HA -0.073 4.231 4.340 -0.061 0.000 0.227 278 R C 2.169 178.542 176.300 0.122 0.000 1.103 278 R CA 1.131 57.293 56.100 0.102 0.000 0.983 278 R CB -0.255 30.095 30.300 0.083 0.000 0.874 278 R HN 0.332 nan 8.270 nan 0.000 0.451 279 A N 0.755 123.670 122.820 0.158 0.000 2.132 279 A HA 0.051 4.335 4.320 -0.061 0.000 0.213 279 A C 0.773 178.458 177.584 0.168 0.000 1.154 279 A CA -0.232 51.901 52.037 0.160 0.000 0.753 279 A CB 0.085 19.190 19.000 0.175 0.000 0.826 279 A HN 0.139 nan 8.150 nan 0.000 0.469 280 L N 1.293 122.622 121.223 0.176 0.000 2.513 280 L HA 0.031 4.335 4.340 -0.061 0.000 0.272 280 L C 0.623 177.606 176.870 0.188 0.000 1.187 280 L CA 0.196 55.156 54.840 0.200 0.000 0.895 280 L CB -0.344 41.839 42.059 0.207 0.000 1.147 280 L HN 0.483 nan 8.230 nan 0.000 0.483 281 H N 6.321 125.376 119.070 -0.024 0.000 2.886 281 H HA 0.094 4.614 4.556 -0.060 0.000 0.329 281 H C 0.582 175.975 175.328 0.108 0.000 1.044 281 H CA -0.051 55.855 56.048 -0.237 0.000 1.456 281 H CB 0.403 29.492 29.762 -1.121 0.000 1.464 281 H HN 0.814 nan 8.280 nan 0.000 0.573 282 L N 4.119 125.218 121.223 -0.206 0.000 3.843 282 L HA -0.347 3.957 4.340 -0.061 0.000 0.411 282 L C 2.065 178.911 176.870 -0.041 0.000 1.205 282 L CA 0.875 55.621 54.840 -0.157 0.000 0.945 282 L CB -1.214 40.740 42.059 -0.175 0.000 1.929 282 L HN 0.761 nan 8.230 nan 0.000 0.934 283 R N 0.999 121.503 120.500 0.007 0.000 2.094 283 R HA -0.237 4.066 4.340 -0.061 0.000 0.239 283 R C 1.744 178.002 176.300 -0.070 0.000 1.137 283 R CA 2.467 58.561 56.100 -0.009 0.000 0.943 283 R CB 0.060 30.377 30.300 0.028 0.000 0.850 283 R HN 0.470 nan 8.270 nan 0.000 0.433 284 E N 0.391 120.558 120.200 -0.055 0.000 2.110 284 E HA -0.176 4.138 4.350 -0.061 0.000 0.193 284 E C 1.909 178.445 176.600 -0.107 0.000 0.988 284 E CA 1.613 57.972 56.400 -0.069 0.000 0.804 284 E CB -0.089 29.586 29.700 -0.042 0.000 0.745 284 E HN 0.418 nan 8.360 nan 0.000 0.458 285 E N -0.082 120.049 120.200 -0.115 0.000 2.077 285 E HA -0.119 4.194 4.350 -0.061 0.000 0.193 285 E C 1.936 178.393 176.600 -0.240 0.000 0.989 285 E CA 1.134 57.450 56.400 -0.139 0.000 0.800 285 E CB -0.147 29.483 29.700 -0.116 0.000 0.746 285 E HN 0.299 nan 8.360 nan 0.000 0.452 286 M N 0.023 119.429 119.600 -0.323 0.000 2.175 286 M HA -0.128 4.315 4.480 -0.061 0.000 0.264 286 M C 1.931 177.880 176.300 -0.585 0.000 1.063 286 M CA 1.308 56.228 55.300 -0.633 0.000 1.119 286 M CB -0.233 31.985 32.600 -0.636 0.000 1.377 286 M HN 0.099 nan 8.290 nan 0.000 0.415 287 E N 0.572 120.580 120.200 -0.319 0.000 2.110 287 E HA -0.156 4.158 4.350 -0.061 0.000 0.193 287 E C 2.106 178.601 176.600 -0.175 0.000 0.988 287 E CA 1.272 57.544 56.400 -0.215 0.000 0.804 287 E CB -0.145 29.479 29.700 -0.127 0.000 0.745 287 E HN 0.503 nan 8.360 nan 0.000 0.458 288 A N 1.118 123.841 122.820 -0.162 0.000 1.898 288 A HA -0.140 4.144 4.320 -0.061 0.000 0.216 288 A C 2.182 179.698 177.584 -0.113 0.000 1.181 288 A CA 0.948 52.920 52.037 -0.109 0.000 0.620 288 A CB -0.582 18.364 19.000 -0.090 0.000 0.819 288 A HN 0.124 nan 8.150 nan 0.000 0.442 289 L N -0.765 120.345 121.223 -0.188 0.000 2.046 289 L HA -0.208 4.096 4.340 -0.061 0.000 0.208 289 L C 3.121 179.959 176.870 -0.053 0.000 1.077 289 L CA 1.104 55.861 54.840 -0.139 0.000 0.747 289 L CB -0.531 41.391 42.059 -0.229 0.000 0.896 289 L HN 0.449 nan 8.230 nan 0.000 0.432 290 A N -0.219 122.509 122.820 -0.153 0.000 1.902 290 A HA -0.230 4.054 4.320 -0.061 0.000 0.217 290 A C 2.185 179.817 177.584 0.079 0.000 1.181 290 A CA 1.678 53.751 52.037 0.060 0.000 0.623 290 A CB -0.654 18.340 19.000 -0.010 0.000 0.818 290 A HN 0.326 nan 8.150 nan 0.000 0.443 291 L N -0.419 120.820 121.223 0.027 0.000 2.093 291 L HA 0.010 4.314 4.340 -0.061 0.000 0.208 291 L C 2.663 179.581 176.870 0.080 0.000 1.085 291 L CA 2.003 56.890 54.840 0.078 0.000 0.755 291 L CB -0.747 41.331 42.059 0.031 0.000 0.904 291 L HN 0.336 nan 8.230 nan 0.000 0.435 292 A N -0.579 122.261 122.820 0.033 0.000 1.902 292 A HA -0.156 4.128 4.320 -0.061 0.000 0.217 292 A C 2.245 179.846 177.584 0.027 0.000 1.181 292 A CA 1.903 53.950 52.037 0.015 0.000 0.623 292 A CB -0.849 18.152 19.000 0.000 0.000 0.818 292 A HN 0.478 nan 8.150 nan 0.000 0.443 293 L N -2.057 119.207 121.223 0.069 0.000 2.046 293 L HA -0.189 4.115 4.340 -0.061 0.000 0.208 293 L C 2.610 179.533 176.870 0.087 0.000 1.077 293 L CA 1.636 56.519 54.840 0.071 0.000 0.747 293 L CB -0.624 41.509 42.059 0.124 0.000 0.896 293 L HN 0.573 nan 8.230 nan 0.000 0.432 294 Y N 0.894 121.185 120.300 -0.016 0.000 2.181 294 Y HA -0.181 4.329 4.550 -0.067 0.000 0.288 294 Y C 2.747 178.622 175.900 -0.042 0.000 1.146 294 Y CA 1.286 59.369 58.100 -0.028 0.000 1.164 294 Y CB -0.224 38.225 38.460 -0.019 0.000 0.982 294 Y HN -0.016 nan 8.280 nan 0.000 0.515 295 R N -0.002 120.409 120.500 -0.148 0.000 2.105 295 R HA -0.227 4.077 4.340 -0.061 0.000 0.239 295 R C 2.482 178.663 176.300 -0.198 0.000 1.135 295 R CA 1.730 57.688 56.100 -0.236 0.000 0.967 295 R CB -1.029 29.201 30.300 -0.116 0.000 0.861 295 R HN 0.500 nan 8.270 nan 0.000 0.442 296 M N 0.961 120.480 119.600 -0.134 0.000 2.159 296 M HA -0.164 4.280 4.480 -0.061 0.000 0.263 296 M C 2.028 178.218 176.300 -0.183 0.000 1.063 296 M CA 2.062 57.276 55.300 -0.142 0.000 1.110 296 M CB -0.062 32.459 32.600 -0.131 0.000 1.374 296 M HN 0.145 nan 8.290 nan 0.000 0.411 297 S N -0.084 115.513 115.700 -0.171 0.000 2.453 297 S HA -0.006 4.427 4.470 -0.061 0.000 0.231 297 S C 0.923 175.435 174.600 -0.146 0.000 1.005 297 S CA 0.224 58.338 58.200 -0.145 0.000 0.949 297 S CB -0.398 62.784 63.200 -0.031 0.000 0.774 297 S HN 0.474 nan 8.310 nan 0.000 0.510 298 M N 0.000 119.471 119.600 -0.214 0.000 2.572 298 M HA 0.000 4.443 4.480 -0.061 0.000 0.227 298 M CA 0.000 55.182 55.300 -0.196 0.000 0.988 298 M CB 0.000 32.423 32.600 -0.294 0.000 1.302 298 M HN 0.000 nan 8.290 nan 0.000 0.411