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 1q5j_1_B DATA FIRST_RESID 5 DATA SEQUENCE TGRPEWIWLA LGTALMGLGT LYFLVKGMGV SDPDAKKFYA ITTLVPAIAF DATA SEQUENCE TMYLSMLLGY GLTMVPFGGE QNPIYWARYA DWLFTTALLL LDLALLVDAD DATA SEQUENCE QGTILALVGA DGIMIGTGLV GALTKVYSYR FVWWAISTAA MLYILYVLFF DATA SEQUENCE GFTSKAESMR PEVASTFKVL RNVTVVLWSA YPVVWLIGSE GAGIVPLNIE DATA SEQUENCE TLLFMVLDVS AKVGFGLILL RSRAIFG 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 5 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.677 174.700 -0.039 0.000 1.109 5 T CA 0.000 62.067 62.100 -0.055 0.000 1.349 5 T CB 0.000 68.841 68.868 -0.045 0.000 0.612 6 G N 3.456 112.210 108.800 -0.077 0.000 2.225 6 G HA2 -0.268 3.691 3.960 -0.002 0.000 0.264 6 G HA3 -0.268 3.691 3.960 -0.002 0.000 0.264 6 G C -0.140 174.877 174.900 0.195 0.000 1.060 6 G CA 0.341 45.421 45.100 -0.034 0.000 0.833 6 G HN 0.608 nan 8.290 nan 0.000 0.498 7 R N -0.323 120.304 120.500 0.210 0.000 2.698 7 R HA 0.182 4.521 4.340 -0.002 0.000 0.266 7 R C -1.061 175.430 176.300 0.318 0.000 1.026 7 R CA -0.729 55.509 56.100 0.230 0.000 1.102 7 R CB 0.485 30.911 30.300 0.210 0.000 0.978 7 R HN 0.089 nan 8.270 nan 0.000 0.436 8 P HA -0.219 nan 4.420 nan 0.000 0.221 8 P C 0.745 178.057 177.300 0.020 0.000 1.145 8 P CA 1.228 64.380 63.100 0.087 0.000 0.795 8 P CB 0.138 31.890 31.700 0.087 0.000 0.775 9 E N -0.325 119.959 120.200 0.139 0.000 2.442 9 E HA -0.124 4.225 4.350 -0.002 0.000 0.195 9 E C 1.868 178.510 176.600 0.071 0.000 1.030 9 E CA 0.265 56.779 56.400 0.190 0.000 0.869 9 E CB -1.396 28.470 29.700 0.277 0.000 0.857 9 E HN 0.507 nan 8.360 nan 0.000 0.505 10 W N 1.564 122.871 121.300 0.012 0.000 2.308 10 W HA -0.256 4.403 4.660 -0.001 0.000 0.301 10 W C 1.524 177.976 176.519 -0.111 0.000 1.220 10 W CA 0.791 58.117 57.345 -0.031 0.000 1.240 10 W CB -0.887 28.554 29.460 -0.032 0.000 1.142 10 W HN 0.046 nan 8.180 nan 0.000 0.521 11 I N 0.725 120.604 120.570 -1.151 0.000 2.361 11 I HA -0.186 3.983 4.170 -0.002 0.000 0.251 11 I C 2.116 177.797 176.117 -0.727 0.000 1.133 11 I CA 1.553 62.046 61.300 -1.345 0.000 1.413 11 I CB -0.679 36.282 38.000 -1.733 0.000 1.073 11 I HN 0.047 nan 8.210 nan 0.000 0.424 12 W N -1.210 119.993 121.300 -0.161 0.000 2.518 12 W HA -0.064 4.595 4.660 -0.002 0.000 0.273 12 W C 2.114 178.664 176.519 0.053 0.000 1.247 12 W CA -0.377 56.941 57.345 -0.045 0.000 1.288 12 W CB -0.267 29.182 29.460 -0.018 0.000 1.107 12 W HN 0.074 nan 8.180 nan 0.000 0.586 13 L N 0.604 121.980 121.223 0.255 0.000 2.056 13 L HA -0.053 4.285 4.340 -0.002 0.000 0.207 13 L C 2.517 179.522 176.870 0.226 0.000 1.078 13 L CA 2.055 57.069 54.840 0.291 0.000 0.749 13 L CB -1.599 40.572 42.059 0.187 0.000 0.901 13 L HN -0.002 nan 8.230 nan 0.000 0.433 14 A N -1.294 121.639 122.820 0.188 0.000 1.969 14 A HA -0.154 4.165 4.320 -0.002 0.000 0.218 14 A C 2.337 179.973 177.584 0.086 0.000 1.169 14 A CA 1.362 53.497 52.037 0.163 0.000 0.635 14 A CB -0.616 18.549 19.000 0.275 0.000 0.810 14 A HN 0.382 nan 8.150 nan 0.000 0.445 15 L N -0.963 120.294 121.223 0.056 0.000 2.131 15 L HA -0.032 4.307 4.340 -0.002 0.000 0.206 15 L C 2.524 179.387 176.870 -0.013 0.000 1.087 15 L CA 1.195 56.063 54.840 0.046 0.000 0.767 15 L CB -0.545 41.581 42.059 0.112 0.000 0.917 15 L HN 0.472 nan 8.230 nan 0.000 0.441 16 G N -1.113 107.626 108.800 -0.103 0.000 2.402 16 G HA2 -0.222 3.737 3.960 -0.002 0.000 0.216 16 G HA3 -0.222 3.737 3.960 -0.002 0.000 0.216 16 G C 1.442 176.073 174.900 -0.449 0.000 1.162 16 G CA 1.094 45.875 45.100 -0.531 0.000 0.777 16 G HN 0.314 nan 8.290 nan 0.000 0.539 17 T N 1.880 116.332 114.554 -0.169 0.000 2.684 17 T HA -0.036 4.313 4.350 -0.002 0.000 0.267 17 T C 2.825 177.659 174.700 0.223 0.000 1.036 17 T CA 1.652 63.768 62.100 0.027 0.000 1.148 17 T CB -0.460 68.403 68.868 -0.007 0.000 0.863 17 T HN 0.362 nan 8.240 nan 0.000 0.436 18 A N 1.293 124.189 122.820 0.127 0.000 1.883 18 A HA -0.009 4.309 4.320 -0.002 0.000 0.217 18 A C 2.338 179.962 177.584 0.065 0.000 1.186 18 A CA 1.319 53.428 52.037 0.120 0.000 0.624 18 A CB -0.889 18.154 19.000 0.071 0.000 0.822 18 A HN 0.486 nan 8.150 nan 0.000 0.444 19 L N -1.191 120.043 121.223 0.018 0.000 2.093 19 L HA -0.157 4.182 4.340 -0.002 0.000 0.208 19 L C 2.734 179.596 176.870 -0.013 0.000 1.085 19 L CA 0.811 55.644 54.840 -0.011 0.000 0.755 19 L CB -0.481 41.564 42.059 -0.022 0.000 0.904 19 L HN 0.323 nan 8.230 nan 0.000 0.435 20 M N -0.337 119.279 119.600 0.027 0.000 2.200 20 M HA -0.035 4.444 4.480 -0.002 0.000 0.265 20 M C 2.390 178.703 176.300 0.021 0.000 1.066 20 M CA 1.635 56.979 55.300 0.073 0.000 1.127 20 M CB -1.691 31.014 32.600 0.175 0.000 1.379 20 M HN 0.266 nan 8.290 nan 0.000 0.420 21 G N 0.474 109.295 108.800 0.035 0.000 2.433 21 G HA2 -0.144 3.815 3.960 -0.002 0.000 0.216 21 G HA3 -0.144 3.815 3.960 -0.002 0.000 0.216 21 G C 1.695 176.447 174.900 -0.247 0.000 1.186 21 G CA 0.460 45.328 45.100 -0.387 0.000 0.779 21 G HN 0.388 nan 8.290 nan 0.000 0.543 22 L N 0.823 121.970 121.223 -0.128 0.000 2.046 22 L HA 0.003 4.342 4.340 -0.002 0.000 0.208 22 L C 3.200 179.977 176.870 -0.154 0.000 1.077 22 L CA 1.066 55.839 54.840 -0.111 0.000 0.747 22 L CB -0.776 41.238 42.059 -0.075 0.000 0.896 22 L HN 0.330 nan 8.230 nan 0.000 0.432 23 G N -0.704 107.970 108.800 -0.210 0.000 2.440 23 G HA2 -0.244 3.715 3.960 -0.002 0.000 0.218 23 G HA3 -0.244 3.715 3.960 -0.002 0.000 0.218 23 G C 1.570 176.113 174.900 -0.595 0.000 1.154 23 G CA 1.326 46.159 45.100 -0.446 0.000 0.767 23 G HN 0.292 nan 8.290 nan 0.000 0.552 24 T N 1.533 115.916 114.554 -0.284 0.000 2.652 24 T HA -0.076 4.273 4.350 -0.002 0.000 0.267 24 T C 2.434 177.087 174.700 -0.078 0.000 1.039 24 T CA 1.145 63.162 62.100 -0.138 0.000 1.153 24 T CB -0.295 68.496 68.868 -0.128 0.000 0.863 24 T HN 0.166 nan 8.240 nan 0.000 0.428 25 L N -0.378 120.785 121.223 -0.099 0.000 2.042 25 L HA -0.122 4.217 4.340 -0.002 0.000 0.210 25 L C 2.452 179.357 176.870 0.058 0.000 1.076 25 L CA 1.556 56.379 54.840 -0.028 0.000 0.749 25 L CB -0.621 41.410 42.059 -0.045 0.000 0.893 25 L HN 0.271 nan 8.230 nan 0.000 0.432 26 Y N 0.029 120.282 120.300 -0.080 0.000 2.242 26 Y HA -0.217 4.332 4.550 -0.002 0.000 0.291 26 Y C 2.290 178.329 175.900 0.233 0.000 1.137 26 Y CA 1.110 59.221 58.100 0.019 0.000 1.181 26 Y CB -0.188 38.246 38.460 -0.043 0.000 0.989 26 Y HN -0.026 nan 8.280 nan 0.000 0.527 27 F N -0.461 119.497 119.950 0.014 0.000 2.206 27 F HA -0.162 4.364 4.527 -0.002 0.000 0.298 27 F C 2.463 178.283 175.800 0.034 0.000 1.090 27 F CA 0.646 58.665 58.000 0.033 0.000 1.323 27 F CB -1.321 37.762 39.000 0.137 0.000 1.028 27 F HN 0.125 nan 8.300 nan 0.000 0.492 28 L N -0.385 120.959 121.223 0.201 0.000 1.976 28 L HA -0.220 4.119 4.340 -0.002 0.000 0.209 28 L C 2.380 179.247 176.870 -0.004 0.000 1.071 28 L CA 1.346 56.238 54.840 0.087 0.000 0.746 28 L CB -0.471 41.617 42.059 0.049 0.000 0.890 28 L HN -0.070 nan 8.230 nan 0.000 0.432 29 V N 0.248 120.154 119.914 -0.013 0.000 2.287 29 V HA -0.362 3.757 4.120 -0.002 0.000 0.248 29 V C 2.561 178.579 176.094 -0.126 0.000 1.053 29 V CA 2.315 64.587 62.300 -0.046 0.000 1.027 29 V CB -0.641 31.183 31.823 0.003 0.000 0.646 29 V HN 0.475 nan 8.190 nan 0.000 0.447 30 K N 0.018 120.301 120.400 -0.195 0.000 2.097 30 K HA -0.132 4.187 4.320 -0.002 0.000 0.206 30 K C 2.110 178.348 176.600 -0.604 0.000 1.049 30 K CA 1.531 57.640 56.287 -0.297 0.000 0.933 30 K CB -0.521 31.813 32.500 -0.275 0.000 0.717 30 K HN 0.520 nan 8.250 nan 0.000 0.442 31 G N 0.328 108.724 108.800 -0.673 0.000 2.448 31 G HA2 -0.162 3.797 3.960 -0.002 0.000 0.218 31 G HA3 -0.162 3.797 3.960 -0.002 0.000 0.218 31 G C 1.263 175.897 174.900 -0.444 0.000 1.135 31 G CA 0.295 44.816 45.100 -0.965 0.000 0.784 31 G HN 0.217 nan 8.290 nan 0.000 0.543 32 M N 1.043 120.497 119.600 -0.244 0.000 2.561 32 M HA 0.165 4.644 4.480 -0.002 0.000 0.238 32 M C 2.302 178.524 176.300 -0.129 0.000 1.131 32 M CA 0.477 55.691 55.300 -0.142 0.000 1.046 32 M CB 0.639 33.191 32.600 -0.080 0.000 1.532 32 M HN 0.269 nan 8.290 nan 0.000 0.497 33 G N -0.207 108.490 108.800 -0.171 0.000 2.833 33 G HA2 0.156 4.115 3.960 -0.002 0.000 0.210 33 G HA3 0.156 4.115 3.960 -0.002 0.000 0.210 33 G C 0.468 175.302 174.900 -0.110 0.000 1.139 33 G CA -0.097 44.934 45.100 -0.114 0.000 0.771 33 G HN 0.173 nan 8.290 nan 0.000 0.535 34 V N 1.977 121.781 119.914 -0.184 0.000 2.614 34 V HA 0.242 4.361 4.120 -0.002 0.000 0.291 34 V C 1.520 177.569 176.094 -0.074 0.000 1.049 34 V CA 0.729 62.950 62.300 -0.132 0.000 1.038 34 V CB 1.618 33.294 31.823 -0.246 0.000 0.980 34 V HN 0.404 nan 8.190 nan 0.000 0.481 35 S N 1.973 117.665 115.700 -0.013 0.000 2.483 35 S HA 0.037 4.506 4.470 -0.002 0.000 0.221 35 S C 0.631 175.239 174.600 0.012 0.000 1.030 35 S CA -0.063 58.138 58.200 0.002 0.000 0.925 35 S CB -0.132 63.081 63.200 0.022 0.000 0.795 35 S HN 0.782 nan 8.310 nan 0.000 0.511 36 D N 3.724 124.142 120.400 0.030 0.000 2.487 36 D HA 0.197 4.836 4.640 -0.002 0.000 0.243 36 D C -1.604 174.692 176.300 -0.005 0.000 1.154 36 D CA -1.410 52.609 54.000 0.031 0.000 0.876 36 D CB 1.050 41.872 40.800 0.035 0.000 1.161 36 D HN 0.021 nan 8.370 nan 0.000 0.478 37 P HA -0.110 nan 4.420 nan 0.000 0.214 37 P C 0.641 177.935 177.300 -0.011 0.000 1.163 37 P CA 1.005 64.103 63.100 -0.002 0.000 0.883 37 P CB 0.203 31.905 31.700 0.004 0.000 0.788 38 D N -1.017 119.385 120.400 0.003 0.000 2.123 38 D HA -0.144 4.495 4.640 -0.002 0.000 0.196 38 D C 2.026 178.370 176.300 0.072 0.000 0.992 38 D CA 1.560 55.572 54.000 0.019 0.000 0.833 38 D CB -0.810 40.048 40.800 0.097 0.000 0.954 38 D HN 0.000 nan 8.370 nan 0.000 0.455 39 A N 0.635 123.449 122.820 -0.009 0.000 1.908 39 A HA -0.207 4.111 4.320 -0.002 0.000 0.218 39 A C 2.047 179.736 177.584 0.175 0.000 1.181 39 A CA 1.312 53.329 52.037 -0.032 0.000 0.627 39 A CB -0.302 18.476 19.000 -0.370 0.000 0.818 39 A HN 0.001 nan 8.150 nan 0.000 0.445 40 K N -0.037 120.407 120.400 0.074 0.000 2.057 40 K HA -0.158 4.161 4.320 -0.002 0.000 0.207 40 K C 2.031 178.677 176.600 0.077 0.000 1.049 40 K CA 1.711 58.044 56.287 0.077 0.000 0.931 40 K CB -0.389 32.115 32.500 0.006 0.000 0.714 40 K HN 0.618 nan 8.250 nan 0.000 0.440 41 K N -0.148 120.244 120.400 -0.013 0.000 2.009 41 K HA -0.152 4.167 4.320 -0.002 0.000 0.210 41 K C 2.170 178.687 176.600 -0.137 0.000 1.049 41 K CA 1.633 57.844 56.287 -0.127 0.000 0.929 41 K CB -0.208 32.127 32.500 -0.275 0.000 0.714 41 K HN -0.058 nan 8.250 nan 0.000 0.440 42 F N -0.265 119.667 119.950 -0.031 0.000 2.171 42 F HA -0.158 4.368 4.527 -0.002 0.000 0.300 42 F C 2.109 177.842 175.800 -0.112 0.000 1.090 42 F CA 1.169 59.117 58.000 -0.086 0.000 1.293 42 F CB -0.592 38.300 39.000 -0.180 0.000 1.013 42 F HN 0.099 nan 8.300 nan 0.000 0.486 43 Y N -0.301 120.048 120.300 0.081 0.000 2.224 43 Y HA -0.161 4.388 4.550 -0.002 0.000 0.289 43 Y C 2.443 178.358 175.900 0.025 0.000 1.146 43 Y CA 1.110 59.212 58.100 0.005 0.000 1.182 43 Y CB -0.857 37.584 38.460 -0.033 0.000 0.983 43 Y HN 0.014 nan 8.280 nan 0.000 0.524 44 A N -0.331 122.592 122.820 0.172 0.000 1.929 44 A HA -0.094 4.225 4.320 -0.002 0.000 0.216 44 A C 2.185 179.830 177.584 0.101 0.000 1.176 44 A CA 1.400 53.505 52.037 0.114 0.000 0.628 44 A CB -0.848 18.189 19.000 0.062 0.000 0.816 44 A HN 0.453 nan 8.150 nan 0.000 0.444 45 I N -0.449 120.172 120.570 0.084 0.000 2.233 45 I HA -0.177 3.992 4.170 -0.002 0.000 0.243 45 I C 2.344 178.540 176.117 0.131 0.000 1.093 45 I CA 1.695 63.051 61.300 0.093 0.000 1.380 45 I CB -0.585 37.460 38.000 0.075 0.000 1.067 45 I HN 0.212 nan 8.210 nan 0.000 0.413 46 T N -0.329 114.300 114.554 0.125 0.000 2.995 46 T HA -0.094 4.255 4.350 -0.002 0.000 0.269 46 T C 1.824 176.669 174.700 0.241 0.000 1.091 46 T CA 1.537 63.712 62.100 0.125 0.000 1.128 46 T CB -0.225 68.600 68.868 -0.071 0.000 0.891 46 T HN 0.349 nan 8.240 nan 0.000 0.492 47 T N 2.170 116.879 114.554 0.259 0.000 2.937 47 T HA 0.097 4.446 4.350 -0.002 0.000 0.260 47 T C 1.814 176.665 174.700 0.253 0.000 1.051 47 T CA 0.283 62.604 62.100 0.368 0.000 1.141 47 T CB -0.318 68.728 68.868 0.297 0.000 0.879 47 T HN 0.127 nan 8.240 nan 0.000 0.459 48 L N 1.820 123.153 121.223 0.184 0.000 2.127 48 L HA -0.020 4.319 4.340 -0.002 0.000 0.211 48 L C 2.266 179.234 176.870 0.164 0.000 1.089 48 L CA 1.323 56.249 54.840 0.142 0.000 0.757 48 L CB -0.834 41.289 42.059 0.107 0.000 0.899 48 L HN 0.054 nan 8.230 nan 0.000 0.434 49 V N 1.449 121.479 119.914 0.194 0.000 2.233 49 V HA -0.176 3.943 4.120 -0.002 0.000 0.247 49 V C -0.207 176.018 176.094 0.220 0.000 1.050 49 V CA 2.447 64.867 62.300 0.200 0.000 1.010 49 V CB -1.911 30.026 31.823 0.190 0.000 0.637 49 V HN 0.425 nan 8.190 nan 0.000 0.444 50 P HA -0.048 nan 4.420 nan 0.000 0.225 50 P C 1.425 178.849 177.300 0.207 0.000 1.156 50 P CA 1.749 64.977 63.100 0.212 0.000 0.787 50 P CB 0.082 31.883 31.700 0.168 0.000 0.802 51 A N 0.390 123.318 122.820 0.180 0.000 1.898 51 A HA -0.103 4.216 4.320 -0.002 0.000 0.216 51 A C 2.287 180.006 177.584 0.225 0.000 1.181 51 A CA 1.180 53.317 52.037 0.166 0.000 0.620 51 A CB -1.460 17.607 19.000 0.112 0.000 0.819 51 A HN 0.109 nan 8.150 nan 0.000 0.442 52 I N -0.202 120.480 120.570 0.185 0.000 2.252 52 I HA -0.225 3.944 4.170 -0.002 0.000 0.245 52 I C 2.924 179.157 176.117 0.194 0.000 1.102 52 I CA 0.972 62.369 61.300 0.162 0.000 1.385 52 I CB -0.268 37.825 38.000 0.156 0.000 1.064 52 I HN 0.330 nan 8.210 nan 0.000 0.414 53 A N 0.652 123.617 122.820 0.243 0.000 1.933 53 A HA -0.257 4.061 4.320 -0.002 0.000 0.218 53 A C 2.245 180.042 177.584 0.355 0.000 1.175 53 A CA 1.479 53.695 52.037 0.298 0.000 0.628 53 A CB -0.970 18.231 19.000 0.335 0.000 0.814 53 A HN 0.473 nan 8.150 nan 0.000 0.444 54 F N 2.036 122.085 119.950 0.164 0.000 2.102 54 F HA -0.209 4.317 4.527 -0.002 0.000 0.298 54 F C 2.736 178.604 175.800 0.114 0.000 1.105 54 F CA 2.562 60.638 58.000 0.126 0.000 1.239 54 F CB -0.776 38.265 39.000 0.067 0.000 0.991 54 F HN 0.343 nan 8.300 nan 0.000 0.474 55 T N -1.174 113.427 114.554 0.078 0.000 2.684 55 T HA -0.237 4.112 4.350 -0.002 0.000 0.267 55 T C 1.933 176.554 174.700 -0.132 0.000 1.036 55 T CA 1.680 63.737 62.100 -0.071 0.000 1.148 55 T CB -0.512 68.386 68.868 0.050 0.000 0.863 55 T HN 0.234 nan 8.240 nan 0.000 0.436 56 M N -0.160 119.398 119.600 -0.071 0.000 2.175 56 M HA 0.117 4.596 4.480 -0.002 0.000 0.264 56 M C 2.186 178.354 176.300 -0.221 0.000 1.063 56 M CA 1.179 56.384 55.300 -0.159 0.000 1.119 56 M CB -1.334 31.157 32.600 -0.180 0.000 1.377 56 M HN 0.303 nan 8.290 nan 0.000 0.415 57 Y N 0.509 120.696 120.300 -0.187 0.000 2.200 57 Y HA -0.136 4.413 4.550 -0.002 0.000 0.290 57 Y C 2.456 178.229 175.900 -0.213 0.000 1.137 57 Y CA 1.316 59.308 58.100 -0.179 0.000 1.163 57 Y CB -0.366 38.027 38.460 -0.112 0.000 0.988 57 Y HN 0.107 nan 8.280 nan 0.000 0.518 58 L N -1.198 119.917 121.223 -0.179 0.000 2.017 58 L HA -0.287 4.052 4.340 -0.002 0.000 0.208 58 L C 2.383 179.172 176.870 -0.135 0.000 1.073 58 L CA 1.728 56.413 54.840 -0.260 0.000 0.745 58 L CB -0.484 41.253 42.059 -0.537 0.000 0.894 58 L HN 0.143 nan 8.230 nan 0.000 0.432 59 S N -0.199 115.420 115.700 -0.135 0.000 2.359 59 S HA -0.246 4.223 4.470 -0.002 0.000 0.224 59 S C 1.871 176.478 174.600 0.011 0.000 1.035 59 S CA 1.928 60.095 58.200 -0.055 0.000 1.018 59 S CB -0.272 62.859 63.200 -0.115 0.000 0.876 59 S HN 0.384 nan 8.310 nan 0.000 0.448 60 M N 0.359 119.907 119.600 -0.087 0.000 2.117 60 M HA -0.104 4.375 4.480 -0.002 0.000 0.262 60 M C 2.249 178.547 176.300 -0.004 0.000 1.065 60 M CA 1.125 56.382 55.300 -0.073 0.000 1.114 60 M CB -0.549 31.868 32.600 -0.304 0.000 1.361 60 M HN 0.267 nan 8.290 nan 0.000 0.408 61 L N 0.849 122.066 121.223 -0.010 0.000 2.043 61 L HA -0.168 4.171 4.340 -0.002 0.000 0.212 61 L C 1.865 178.750 176.870 0.025 0.000 1.075 61 L CA 1.846 56.711 54.840 0.042 0.000 0.752 61 L CB -0.474 41.612 42.059 0.045 0.000 0.891 61 L HN 0.286 nan 8.230 nan 0.000 0.432 62 L N -0.944 120.297 121.223 0.030 0.000 2.599 62 L HA 0.211 4.549 4.340 -0.002 0.000 0.230 62 L C 1.454 178.345 176.870 0.035 0.000 1.141 62 L CA 0.613 55.483 54.840 0.050 0.000 0.877 62 L CB -0.585 41.535 42.059 0.101 0.000 1.009 62 L HN 0.609 nan 8.230 nan 0.000 0.447 63 G N -1.734 107.062 108.800 -0.007 0.000 2.184 63 G HA2 -0.255 3.704 3.960 -0.002 0.000 0.206 63 G HA3 -0.255 3.704 3.960 -0.002 0.000 0.206 63 G C -0.083 174.595 174.900 -0.371 0.000 0.995 63 G CA -0.566 44.431 45.100 -0.172 0.000 0.651 63 G HN 0.202 nan 8.290 nan 0.000 0.511 64 Y N -0.463 119.801 120.300 -0.062 0.000 2.545 64 Y HA 0.516 5.064 4.550 -0.002 0.000 0.324 64 Y C 1.695 177.440 175.900 -0.258 0.000 1.220 64 Y CA 0.275 58.301 58.100 -0.124 0.000 1.290 64 Y CB 1.240 39.619 38.460 -0.135 0.000 1.355 64 Y HN 0.939 nan 8.280 nan 0.000 0.516 65 G N 0.381 108.943 108.800 -0.397 0.000 2.155 65 G HA2 -0.283 3.676 3.960 -0.002 0.000 0.257 65 G HA3 -0.283 3.676 3.960 -0.002 0.000 0.257 65 G C -0.780 173.702 174.900 -0.697 0.000 0.983 65 G CA 0.297 44.728 45.100 -1.116 0.000 0.676 65 G HN 0.481 nan 8.290 nan 0.000 0.528 66 L N 0.700 121.749 121.223 -0.290 0.000 2.333 66 L HA 0.895 5.234 4.340 -0.002 0.000 0.280 66 L C -0.137 176.738 176.870 0.007 0.000 1.004 66 L CA -0.105 54.584 54.840 -0.251 0.000 0.820 66 L CB 2.373 44.182 42.059 -0.416 0.000 1.247 66 L HN 0.170 nan 8.230 nan 0.000 0.416 67 T N 5.594 120.191 114.554 0.073 0.000 2.909 67 T HA 0.579 4.928 4.350 -0.002 0.000 0.299 67 T C -0.853 173.840 174.700 -0.012 0.000 1.073 67 T CA -0.703 61.455 62.100 0.096 0.000 0.999 67 T CB 0.860 69.849 68.868 0.200 0.000 1.098 67 T HN 0.509 nan 8.240 nan 0.000 0.477 68 M N 4.452 124.029 119.600 -0.038 0.000 2.084 68 M HA 0.404 4.882 4.480 -0.002 0.000 0.351 68 M C -0.642 175.626 176.300 -0.053 0.000 1.240 68 M CA -0.579 54.678 55.300 -0.072 0.000 1.083 68 M CB 0.586 33.136 32.600 -0.084 0.000 1.593 68 M HN 0.267 nan 8.290 nan 0.000 0.463 69 V N 7.124 127.008 119.914 -0.050 0.000 2.435 69 V HA 0.505 4.624 4.120 -0.002 0.000 0.290 69 V C -2.052 173.997 176.094 -0.074 0.000 1.030 69 V CA -1.426 60.880 62.300 0.010 0.000 0.881 69 V CB 2.027 33.935 31.823 0.141 0.000 0.983 69 V HN 0.610 nan 8.190 nan 0.000 0.445 70 P HA 0.596 nan 4.420 nan 0.000 0.296 70 P C -1.254 176.057 177.300 0.017 0.000 1.306 70 P CA -0.163 62.873 63.100 -0.107 0.000 0.818 70 P CB 1.139 32.807 31.700 -0.054 0.000 0.969 71 F N -1.907 117.943 119.950 -0.168 0.000 2.890 71 F HA 0.508 5.035 4.527 -0.002 0.000 0.326 71 F C 0.469 176.108 175.800 -0.268 0.000 1.143 71 F CA -0.260 57.600 58.000 -0.234 0.000 0.906 71 F CB -0.122 38.656 39.000 -0.370 0.000 1.303 71 F HN 0.544 nan 8.300 nan 0.000 0.447 72 G N 0.257 109.111 108.800 0.090 0.000 2.187 72 G HA2 0.225 4.183 3.960 -0.002 0.000 0.261 72 G HA3 0.225 4.183 3.960 -0.002 0.000 0.261 72 G C 1.543 176.471 174.900 0.048 0.000 1.000 72 G CA 1.371 46.589 45.100 0.197 0.000 0.718 72 G HN 2.970 nan 8.290 nan 0.000 0.519 73 G N -1.853 106.943 108.800 -0.007 0.000 2.148 73 G HA2 -0.180 3.779 3.960 -0.002 0.000 0.254 73 G HA3 -0.180 3.779 3.960 -0.002 0.000 0.254 73 G C 0.071 174.913 174.900 -0.095 0.000 0.981 73 G CA 1.179 46.260 45.100 -0.030 0.000 0.670 73 G HN 1.051 nan 8.290 nan 0.000 0.528 74 E N -0.854 119.227 120.200 -0.198 0.000 2.339 74 E HA 0.557 4.906 4.350 -0.002 0.000 0.262 74 E C -0.513 175.904 176.600 -0.306 0.000 0.934 74 E CA -1.073 55.186 56.400 -0.235 0.000 0.802 74 E CB 0.960 30.503 29.700 -0.263 0.000 1.275 74 E HN 0.074 nan 8.360 nan 0.000 0.427 75 Q N 1.278 120.934 119.800 -0.240 0.000 2.503 75 Q HA 0.248 4.587 4.340 -0.002 0.000 0.227 75 Q C -1.354 174.483 176.000 -0.271 0.000 1.109 75 Q CA -0.133 55.538 55.803 -0.221 0.000 0.922 75 Q CB -0.223 28.431 28.738 -0.140 0.000 1.249 75 Q HN 0.281 nan 8.270 nan 0.000 0.530 76 N N 4.293 122.753 118.700 -0.399 0.000 2.434 76 N HA 0.306 5.045 4.740 -0.002 0.000 0.272 76 N C -2.520 172.871 175.510 -0.198 0.000 1.040 76 N CA -1.497 51.329 53.050 -0.374 0.000 0.956 76 N CB 0.991 39.049 38.487 -0.714 0.000 1.108 76 N HN 0.295 nan 8.380 nan 0.000 0.481 77 P HA 0.120 nan 4.420 nan 0.000 0.274 77 P C -0.871 176.349 177.300 -0.133 0.000 1.291 77 P CA 0.094 63.095 63.100 -0.164 0.000 0.815 77 P CB 0.440 32.040 31.700 -0.167 0.000 0.897 78 I N 5.209 125.719 120.570 -0.100 0.000 2.354 78 I HA 0.196 4.365 4.170 -0.002 0.000 0.286 78 I C 0.135 176.259 176.117 0.013 0.000 1.007 78 I CA -1.227 60.083 61.300 0.017 0.000 1.167 78 I CB 0.543 38.607 38.000 0.107 0.000 1.320 78 I HN 0.272 nan 8.210 nan 0.000 0.458 79 Y N 6.330 126.679 120.300 0.082 0.000 2.613 79 Y HA 0.032 4.581 4.550 -0.002 0.000 0.354 79 Y C 1.285 177.213 175.900 0.047 0.000 1.063 79 Y CA -0.154 57.929 58.100 -0.028 0.000 1.384 79 Y CB 0.332 38.718 38.460 -0.122 0.000 1.199 79 Y HN 0.628 nan 8.280 nan 0.000 0.517 80 W N 1.119 122.508 121.300 0.148 0.000 2.770 80 W HA 0.128 4.787 4.660 -0.002 0.000 0.256 80 W C 1.070 177.651 176.519 0.104 0.000 1.291 80 W CA 0.747 58.208 57.345 0.193 0.000 1.396 80 W CB -0.728 28.785 29.460 0.088 0.000 1.114 80 W HN 0.549 nan 8.180 nan 0.000 0.637 81 A N 2.196 124.736 122.820 -0.467 0.000 2.024 81 A HA -0.195 4.124 4.320 -0.002 0.000 0.220 81 A C 2.180 179.524 177.584 -0.400 0.000 1.164 81 A CA 1.549 53.254 52.037 -0.554 0.000 0.643 81 A CB -0.752 17.889 19.000 -0.598 0.000 0.806 81 A HN 0.341 nan 8.150 nan 0.000 0.451 82 R N -1.612 118.552 120.500 -0.560 0.000 2.091 82 R HA -0.193 4.146 4.340 -0.002 0.000 0.238 82 R C 1.823 177.362 176.300 -1.267 0.000 1.136 82 R CA 1.977 57.366 56.100 -1.185 0.000 0.959 82 R CB -0.542 28.750 30.300 -1.679 0.000 0.856 82 R HN 0.729 nan 8.270 nan 0.000 0.437 83 Y N -0.008 120.000 120.300 -0.486 0.000 2.439 83 Y HA -0.020 4.529 4.550 -0.002 0.000 0.292 83 Y C 2.390 178.239 175.900 -0.084 0.000 1.130 83 Y CA 0.643 58.643 58.100 -0.166 0.000 1.254 83 Y CB -0.227 38.242 38.460 0.015 0.000 1.000 83 Y HN 0.119 nan 8.280 nan 0.000 0.554 84 A N -0.267 122.601 122.820 0.079 0.000 2.014 84 A HA -0.156 4.162 4.320 -0.002 0.000 0.218 84 A C 1.934 179.614 177.584 0.160 0.000 1.163 84 A CA 1.668 53.800 52.037 0.158 0.000 0.652 84 A CB -0.434 18.697 19.000 0.219 0.000 0.808 84 A HN 0.419 nan 8.150 nan 0.000 0.449 85 D N -0.957 119.425 120.400 -0.029 0.000 2.113 85 D HA -0.145 4.494 4.640 -0.002 0.000 0.206 85 D C 1.747 178.135 176.300 0.147 0.000 0.979 85 D CA 1.048 55.066 54.000 0.031 0.000 0.862 85 D CB -0.407 40.264 40.800 -0.216 0.000 1.013 85 D HN 0.451 nan 8.370 nan 0.000 0.455 86 W N 1.073 122.311 121.300 -0.104 0.000 2.313 86 W HA -0.155 4.504 4.660 -0.001 0.000 0.293 86 W C 2.364 178.773 176.519 -0.183 0.000 1.216 86 W CA 0.213 57.444 57.345 -0.191 0.000 1.223 86 W CB -1.561 27.703 29.460 -0.326 0.000 1.138 86 W HN 0.156 nan 8.180 nan 0.000 0.535 87 L N -0.316 120.898 121.223 -0.014 0.000 2.043 87 L HA -0.232 4.107 4.340 -0.002 0.000 0.212 87 L C 2.105 178.759 176.870 -0.360 0.000 1.075 87 L CA 2.097 56.769 54.840 -0.280 0.000 0.752 87 L CB -1.005 40.708 42.059 -0.576 0.000 0.891 87 L HN -0.151 nan 8.230 nan 0.000 0.432 88 F N -1.456 118.555 119.950 0.101 0.000 2.374 88 F HA 0.043 4.569 4.527 -0.002 0.000 0.291 88 F C 2.541 178.396 175.800 0.091 0.000 1.084 88 F CA 0.991 59.045 58.000 0.089 0.000 1.413 88 F CB -1.506 37.543 39.000 0.082 0.000 1.099 88 F HN 0.129 nan 8.300 nan 0.000 0.534 89 T N -2.325 112.390 114.554 0.268 0.000 2.777 89 T HA -0.163 4.186 4.350 -0.002 0.000 0.266 89 T C 2.046 176.808 174.700 0.103 0.000 1.040 89 T CA 1.743 63.956 62.100 0.188 0.000 1.141 89 T CB -1.245 67.745 68.868 0.202 0.000 0.868 89 T HN 0.351 nan 8.240 nan 0.000 0.444 90 T N 0.952 115.524 114.554 0.030 0.000 2.777 90 T HA 0.141 4.490 4.350 -0.002 0.000 0.266 90 T C 2.362 177.169 174.700 0.177 0.000 1.040 90 T CA 1.053 63.151 62.100 -0.003 0.000 1.141 90 T CB -0.937 67.767 68.868 -0.273 0.000 0.868 90 T HN 0.516 nan 8.240 nan 0.000 0.444 91 A N 1.683 124.580 122.820 0.128 0.000 1.902 91 A HA 0.159 4.478 4.320 -0.002 0.000 0.217 91 A C 2.451 180.122 177.584 0.145 0.000 1.181 91 A CA 1.327 53.448 52.037 0.141 0.000 0.623 91 A CB -0.939 18.131 19.000 0.117 0.000 0.818 91 A HN 0.533 nan 8.150 nan 0.000 0.443 92 L N -0.743 120.568 121.223 0.147 0.000 2.093 92 L HA -0.154 4.185 4.340 -0.002 0.000 0.208 92 L C 2.534 179.471 176.870 0.112 0.000 1.085 92 L CA 0.876 55.796 54.840 0.133 0.000 0.755 92 L CB -0.474 41.670 42.059 0.142 0.000 0.904 92 L HN 0.368 nan 8.230 nan 0.000 0.435 93 L N -1.067 120.197 121.223 0.069 0.000 2.046 93 L HA -0.243 4.096 4.340 -0.002 0.000 0.208 93 L C 2.485 179.397 176.870 0.070 0.000 1.077 93 L CA 0.769 55.573 54.840 -0.060 0.000 0.747 93 L CB -0.417 41.547 42.059 -0.159 0.000 0.896 93 L HN 0.216 nan 8.230 nan 0.000 0.432 94 L N -0.687 120.602 121.223 0.110 0.000 2.079 94 L HA -0.220 4.119 4.340 -0.002 0.000 0.210 94 L C 2.330 179.304 176.870 0.173 0.000 1.081 94 L CA 1.520 56.414 54.840 0.090 0.000 0.752 94 L CB -0.895 41.218 42.059 0.089 0.000 0.896 94 L HN 0.186 nan 8.230 nan 0.000 0.433 95 L N -0.731 120.592 121.223 0.166 0.000 2.056 95 L HA -0.184 4.155 4.340 -0.002 0.000 0.207 95 L C 2.162 179.154 176.870 0.203 0.000 1.078 95 L CA 1.711 56.648 54.840 0.161 0.000 0.749 95 L CB -0.839 41.288 42.059 0.112 0.000 0.901 95 L HN 0.239 nan 8.230 nan 0.000 0.433 96 D N -0.379 120.176 120.400 0.259 0.000 2.106 96 D HA -0.228 4.411 4.640 -0.002 0.000 0.191 96 D C 2.318 178.894 176.300 0.460 0.000 0.997 96 D CA 1.832 56.076 54.000 0.408 0.000 0.834 96 D CB -0.242 40.876 40.800 0.530 0.000 0.956 96 D HN 0.361 nan 8.370 nan 0.000 0.448 97 L N 0.426 121.921 121.223 0.453 0.000 2.079 97 L HA -0.182 4.157 4.340 -0.002 0.000 0.210 97 L C 2.535 179.673 176.870 0.446 0.000 1.081 97 L CA 1.151 56.283 54.840 0.487 0.000 0.752 97 L CB -0.370 41.985 42.059 0.494 0.000 0.896 97 L HN -0.011 nan 8.230 nan 0.000 0.433 98 A N 0.094 123.199 122.820 0.474 0.000 1.898 98 A HA -0.131 4.188 4.320 -0.002 0.000 0.216 98 A C 2.204 179.779 177.584 -0.015 0.000 1.181 98 A CA 1.228 53.393 52.037 0.213 0.000 0.620 98 A CB -0.623 18.545 19.000 0.281 0.000 0.819 98 A HN 0.361 nan 8.150 nan 0.000 0.442 99 L N -1.070 120.210 121.223 0.095 0.000 2.201 99 L HA -0.134 4.205 4.340 -0.002 0.000 0.212 99 L C 2.475 179.465 176.870 0.200 0.000 1.105 99 L CA 0.531 55.403 54.840 0.053 0.000 0.775 99 L CB -0.480 41.504 42.059 -0.124 0.000 0.913 99 L HN 0.353 nan 8.230 nan 0.000 0.440 100 L N 0.099 121.485 121.223 0.270 0.000 2.027 100 L HA -0.133 4.206 4.340 -0.002 0.000 0.206 100 L C 2.242 179.075 176.870 -0.061 0.000 1.074 100 L CA 1.745 56.678 54.840 0.156 0.000 0.745 100 L CB -0.259 41.860 42.059 0.099 0.000 0.898 100 L HN 0.205 nan 8.230 nan 0.000 0.433 101 V N -3.704 116.052 119.914 -0.263 0.000 3.649 101 V HA 0.209 4.328 4.120 -0.002 0.000 0.275 101 V C 0.835 176.730 176.094 -0.333 0.000 1.281 101 V CA 0.669 62.725 62.300 -0.407 0.000 1.143 101 V CB -0.763 30.598 31.823 -0.770 0.000 0.892 101 V HN 0.610 nan 8.190 nan 0.000 0.441 102 D N 0.055 120.315 120.400 -0.233 0.000 2.907 102 D HA -0.163 4.476 4.640 -0.002 0.000 0.226 102 D C 0.499 176.653 176.300 -0.244 0.000 1.141 102 D CA 0.787 54.680 54.000 -0.179 0.000 0.779 102 D CB -1.223 39.500 40.800 -0.128 0.000 1.095 102 D HN 1.219 nan 8.370 nan 0.000 0.430 103 A N 0.413 123.000 122.820 -0.389 0.000 2.547 103 A HA 0.244 4.563 4.320 -0.002 0.000 0.233 103 A C 0.609 178.079 177.584 -0.190 0.000 1.067 103 A CA 0.749 52.527 52.037 -0.432 0.000 0.763 103 A CB 0.337 18.921 19.000 -0.694 0.000 1.007 103 A HN 0.375 nan 8.150 nan 0.000 0.506 104 D N 0.568 120.894 120.400 -0.123 0.000 2.344 104 D HA 0.075 4.714 4.640 -0.002 0.000 0.244 104 D C 1.050 177.345 176.300 -0.008 0.000 1.134 104 D CA -0.112 53.858 54.000 -0.051 0.000 0.930 104 D CB 0.847 41.630 40.800 -0.028 0.000 1.175 104 D HN 0.736 nan 8.370 nan 0.000 0.437 105 Q N 1.253 121.054 119.800 0.001 0.000 2.096 105 Q HA -0.151 4.188 4.340 -0.002 0.000 0.204 105 Q C 1.944 177.970 176.000 0.043 0.000 0.982 105 Q CA 1.928 57.743 55.803 0.020 0.000 0.850 105 Q CB -0.328 28.418 28.738 0.013 0.000 0.901 105 Q HN 0.725 nan 8.270 nan 0.000 0.422 106 G N -0.701 108.124 108.800 0.042 0.000 2.422 106 G HA2 -0.257 3.701 3.960 -0.002 0.000 0.218 106 G HA3 -0.257 3.701 3.960 -0.002 0.000 0.218 106 G C 1.328 176.283 174.900 0.092 0.000 1.146 106 G CA 1.283 46.418 45.100 0.059 0.000 0.769 106 G HN 0.369 nan 8.290 nan 0.000 0.547 107 T N 1.437 116.052 114.554 0.101 0.000 2.674 107 T HA -0.064 4.285 4.350 -0.002 0.000 0.265 107 T C 2.388 177.201 174.700 0.188 0.000 1.039 107 T CA 1.083 63.281 62.100 0.164 0.000 1.150 107 T CB -0.198 68.775 68.868 0.174 0.000 0.864 107 T HN 0.247 nan 8.240 nan 0.000 0.427 108 I N 0.839 121.503 120.570 0.158 0.000 2.151 108 I HA -0.179 3.990 4.170 -0.002 0.000 0.243 108 I C 2.484 178.678 176.117 0.129 0.000 1.080 108 I CA 1.248 62.641 61.300 0.156 0.000 1.339 108 I CB -0.453 37.611 38.000 0.107 0.000 1.039 108 I HN 0.199 nan 8.210 nan 0.000 0.409 109 L N 0.668 121.953 121.223 0.104 0.000 2.012 109 L HA -0.262 4.077 4.340 -0.002 0.000 0.210 109 L C 2.784 179.718 176.870 0.107 0.000 1.073 109 L CA 1.909 56.803 54.840 0.090 0.000 0.748 109 L CB -0.392 41.708 42.059 0.069 0.000 0.891 109 L HN 0.279 nan 8.230 nan 0.000 0.431 110 A N -0.389 122.510 122.820 0.132 0.000 1.933 110 A HA -0.198 4.121 4.320 -0.002 0.000 0.218 110 A C 2.179 179.905 177.584 0.238 0.000 1.175 110 A CA 1.411 53.551 52.037 0.172 0.000 0.628 110 A CB -0.622 18.508 19.000 0.217 0.000 0.814 110 A HN 0.486 nan 8.150 nan 0.000 0.444 111 L N -0.644 120.704 121.223 0.208 0.000 2.027 111 L HA -0.140 4.199 4.340 -0.002 0.000 0.206 111 L C 2.546 179.506 176.870 0.150 0.000 1.074 111 L CA 1.070 56.011 54.840 0.168 0.000 0.745 111 L CB -0.356 41.750 42.059 0.079 0.000 0.898 111 L HN 0.261 nan 8.230 nan 0.000 0.433 112 V N -0.151 119.841 119.914 0.130 0.000 2.407 112 V HA -0.205 3.914 4.120 -0.002 0.000 0.248 112 V C 2.565 178.717 176.094 0.096 0.000 1.055 112 V CA 1.903 64.269 62.300 0.111 0.000 1.049 112 V CB -1.193 30.691 31.823 0.100 0.000 0.662 112 V HN 0.584 nan 8.190 nan 0.000 0.455 113 G N -0.299 108.558 108.800 0.094 0.000 2.421 113 G HA2 -0.200 3.759 3.960 -0.002 0.000 0.216 113 G HA3 -0.200 3.759 3.960 -0.002 0.000 0.216 113 G C 1.774 176.716 174.900 0.068 0.000 1.171 113 G CA 0.994 46.135 45.100 0.068 0.000 0.775 113 G HN 0.600 nan 8.290 nan 0.000 0.543 114 A N 0.608 123.495 122.820 0.112 0.000 1.933 114 A HA -0.093 4.226 4.320 -0.002 0.000 0.218 114 A C 2.091 179.745 177.584 0.116 0.000 1.175 114 A CA 2.029 54.142 52.037 0.126 0.000 0.628 114 A CB -0.500 18.691 19.000 0.318 0.000 0.814 114 A HN 0.407 nan 8.150 nan 0.000 0.444 115 D N -0.454 120.021 120.400 0.125 0.000 2.178 115 D HA -0.084 4.555 4.640 -0.002 0.000 0.202 115 D C 1.979 178.309 176.300 0.050 0.000 0.974 115 D CA 1.339 55.402 54.000 0.105 0.000 0.841 115 D CB -0.182 40.697 40.800 0.132 0.000 0.953 115 D HN 0.384 nan 8.370 nan 0.000 0.478 116 G N 0.971 109.795 108.800 0.041 0.000 2.408 116 G HA2 -0.157 3.801 3.960 -0.002 0.000 0.217 116 G HA3 -0.157 3.801 3.960 -0.002 0.000 0.217 116 G C 1.918 176.824 174.900 0.011 0.000 1.150 116 G CA 0.214 45.321 45.100 0.010 0.000 0.776 116 G HN 0.295 nan 8.290 nan 0.000 0.542 117 I N 0.380 120.963 120.570 0.022 0.000 2.252 117 I HA -0.169 4.000 4.170 -0.002 0.000 0.245 117 I C 2.769 178.900 176.117 0.023 0.000 1.102 117 I CA 1.258 62.571 61.300 0.022 0.000 1.385 117 I CB -0.201 37.810 38.000 0.017 0.000 1.064 117 I HN 0.229 nan 8.210 nan 0.000 0.414 118 M N 0.818 120.432 119.600 0.022 0.000 2.080 118 M HA -0.249 4.230 4.480 -0.002 0.000 0.260 118 M C 2.149 178.460 176.300 0.019 0.000 1.068 118 M CA 2.074 57.375 55.300 0.002 0.000 1.109 118 M CB 0.018 32.618 32.600 0.001 0.000 1.342 118 M HN 0.094 nan 8.290 nan 0.000 0.405 119 I N 0.054 120.650 120.570 0.043 0.000 2.500 119 I HA -0.057 4.112 4.170 -0.002 0.000 0.252 119 I C 2.619 178.790 176.117 0.090 0.000 1.142 119 I CA 1.300 62.683 61.300 0.138 0.000 1.451 119 I CB -2.213 35.859 38.000 0.120 0.000 1.093 119 I HN 0.425 nan 8.210 nan 0.000 0.430 120 G N 1.447 110.251 108.800 0.007 0.000 2.434 120 G HA2 -0.254 3.705 3.960 -0.002 0.000 0.214 120 G HA3 -0.254 3.705 3.960 -0.002 0.000 0.214 120 G C 1.708 176.539 174.900 -0.115 0.000 1.202 120 G CA 1.653 46.716 45.100 -0.061 0.000 0.788 120 G HN 0.443 nan 8.290 nan 0.000 0.539 121 T N -0.782 113.752 114.554 -0.033 0.000 2.881 121 T HA 0.064 4.413 4.350 -0.002 0.000 0.270 121 T C 2.398 177.080 174.700 -0.028 0.000 1.068 121 T CA 1.572 63.686 62.100 0.022 0.000 1.131 121 T CB -0.571 68.456 68.868 0.265 0.000 0.871 121 T HN 0.274 nan 8.240 nan 0.000 0.479 122 G N 1.683 110.467 108.800 -0.026 0.000 2.433 122 G HA2 -0.103 3.856 3.960 -0.002 0.000 0.216 122 G HA3 -0.103 3.856 3.960 -0.002 0.000 0.216 122 G C 1.418 176.231 174.900 -0.146 0.000 1.186 122 G CA 0.941 46.040 45.100 -0.001 0.000 0.779 122 G HN 0.459 nan 8.290 nan 0.000 0.543 123 L N 0.858 121.787 121.223 -0.490 0.000 2.017 123 L HA -0.029 4.310 4.340 -0.002 0.000 0.208 123 L C 2.994 179.603 176.870 -0.435 0.000 1.073 123 L CA 1.460 55.805 54.840 -0.825 0.000 0.745 123 L CB -0.633 41.003 42.059 -0.705 0.000 0.894 123 L HN 0.091 nan 8.230 nan 0.000 0.432 124 V N 0.149 119.796 119.914 -0.445 0.000 2.324 124 V HA -0.280 3.838 4.120 -0.002 0.000 0.250 124 V C 2.573 178.360 176.094 -0.511 0.000 1.060 124 V CA 1.914 63.850 62.300 -0.606 0.000 1.042 124 V CB -1.685 29.490 31.823 -1.081 0.000 0.650 124 V HN 0.656 nan 8.190 nan 0.000 0.450 125 G N -0.755 107.884 108.800 -0.268 0.000 2.403 125 G HA2 -0.103 3.856 3.960 -0.002 0.000 0.216 125 G HA3 -0.103 3.856 3.960 -0.002 0.000 0.216 125 G C 1.677 176.729 174.900 0.253 0.000 1.154 125 G CA 0.804 45.975 45.100 0.117 0.000 0.784 125 G HN 0.622 nan 8.290 nan 0.000 0.538 126 A N 0.125 123.114 122.820 0.282 0.000 2.066 126 A HA 0.272 4.591 4.320 -0.002 0.000 0.218 126 A C 2.215 179.823 177.584 0.041 0.000 1.157 126 A CA 0.747 52.938 52.037 0.255 0.000 0.670 126 A CB -0.168 19.000 19.000 0.280 0.000 0.804 126 A HN 0.367 nan 8.150 nan 0.000 0.453 127 L N -0.919 120.271 121.223 -0.054 0.000 2.513 127 L HA 0.060 4.399 4.340 -0.002 0.000 0.222 127 L C 0.454 177.290 176.870 -0.057 0.000 1.096 127 L CA -0.067 54.728 54.840 -0.075 0.000 0.857 127 L CB -0.371 41.591 42.059 -0.162 0.000 1.026 127 L HN 0.094 nan 8.230 nan 0.000 0.469 128 T N 0.898 115.413 114.554 -0.065 0.000 2.934 128 T HA -0.021 4.328 4.350 -0.002 0.000 0.306 128 T C 1.125 175.826 174.700 0.001 0.000 1.042 128 T CA 0.393 62.493 62.100 0.000 0.000 1.145 128 T CB 1.029 69.966 68.868 0.114 0.000 0.982 128 T HN 0.200 nan 8.240 nan 0.000 0.544 129 K N 1.376 121.810 120.400 0.057 0.000 2.356 129 K HA 0.130 4.449 4.320 -0.002 0.000 0.195 129 K C 0.300 176.942 176.600 0.070 0.000 1.037 129 K CA 0.160 56.496 56.287 0.082 0.000 1.014 129 K CB 0.504 33.046 32.500 0.071 0.000 0.815 129 K HN 0.327 nan 8.250 nan 0.000 0.507 130 V N 2.521 122.468 119.914 0.055 0.000 2.408 130 V HA -0.042 4.077 4.120 -0.002 0.000 0.267 130 V C 0.826 176.952 176.094 0.054 0.000 1.047 130 V CA -0.265 62.026 62.300 -0.016 0.000 0.937 130 V CB 0.413 32.075 31.823 -0.269 0.000 0.999 130 V HN 0.175 nan 8.190 nan 0.000 0.472 131 Y N 4.828 125.111 120.300 -0.029 0.000 2.030 131 Y HA -0.307 4.242 4.550 -0.002 0.000 0.274 131 Y C 2.739 178.675 175.900 0.061 0.000 1.153 131 Y CA 2.284 60.363 58.100 -0.034 0.000 1.115 131 Y CB -0.595 37.939 38.460 0.123 0.000 0.969 131 Y HN 0.754 nan 8.280 nan 0.000 0.488 132 S N -0.908 115.000 115.700 0.347 0.000 2.400 132 S HA -0.232 4.237 4.470 -0.002 0.000 0.232 132 S C 1.930 176.835 174.600 0.508 0.000 1.025 132 S CA 1.409 59.845 58.200 0.393 0.000 0.993 132 S CB -1.123 62.195 63.200 0.197 0.000 0.808 132 S HN 0.436 nan 8.310 nan 0.000 0.478 133 Y N 2.340 122.772 120.300 0.221 0.000 2.352 133 Y HA 0.173 4.722 4.550 -0.002 0.000 0.292 133 Y C 2.563 178.617 175.900 0.258 0.000 1.136 133 Y CA 0.014 58.228 58.100 0.190 0.000 1.227 133 Y CB -0.734 37.842 38.460 0.193 0.000 0.991 133 Y HN 0.306 nan 8.280 nan 0.000 0.545 134 R N -1.021 119.670 120.500 0.319 0.000 2.105 134 R HA -0.184 4.155 4.340 -0.002 0.000 0.239 134 R C 1.831 178.257 176.300 0.209 0.000 1.135 134 R CA 1.678 57.879 56.100 0.168 0.000 0.967 134 R CB -0.570 29.570 30.300 -0.266 0.000 0.861 134 R HN 0.243 nan 8.270 nan 0.000 0.442 135 F N -0.501 119.680 119.950 0.385 0.000 2.512 135 F HA -0.048 4.478 4.527 -0.002 0.000 0.296 135 F C 2.222 178.212 175.800 0.316 0.000 1.110 135 F CA 0.386 58.591 58.000 0.342 0.000 1.446 135 F CB -0.337 38.777 39.000 0.190 0.000 1.092 135 F HN -0.234 nan 8.300 nan 0.000 0.554 136 V N -1.181 118.931 119.914 0.329 0.000 2.307 136 V HA -0.288 3.831 4.120 -0.002 0.000 0.245 136 V C 2.028 178.091 176.094 -0.052 0.000 1.045 136 V CA 1.698 64.027 62.300 0.047 0.000 1.024 136 V CB -0.736 30.956 31.823 -0.218 0.000 0.651 136 V HN 0.399 nan 8.190 nan 0.000 0.449 137 W N -1.137 120.221 121.300 0.096 0.000 2.358 137 W HA -0.190 4.470 4.660 -0.002 0.000 0.303 137 W C 2.450 178.954 176.519 -0.025 0.000 1.208 137 W CA 1.240 58.594 57.345 0.016 0.000 1.274 137 W CB -0.606 28.860 29.460 0.011 0.000 1.138 137 W HN 0.389 nan 8.180 nan 0.000 0.515 138 W N 1.294 122.598 121.300 0.005 0.000 2.338 138 W HA -0.255 4.404 4.660 -0.002 0.000 0.304 138 W C 2.327 178.785 176.519 -0.101 0.000 1.212 138 W CA 2.959 60.136 57.345 -0.280 0.000 1.264 138 W CB -0.702 28.500 29.460 -0.430 0.000 1.142 138 W HN -0.127 nan 8.180 nan 0.000 0.512 139 A N 0.603 123.491 122.820 0.114 0.000 1.883 139 A HA -0.204 4.115 4.320 -0.002 0.000 0.217 139 A C 2.020 179.473 177.584 -0.219 0.000 1.186 139 A CA 2.209 54.185 52.037 -0.103 0.000 0.624 139 A CB -1.069 18.010 19.000 0.131 0.000 0.822 139 A HN 0.429 nan 8.150 nan 0.000 0.444 140 I N -0.809 119.683 120.570 -0.129 0.000 2.394 140 I HA -0.169 4.000 4.170 -0.002 0.000 0.251 140 I C 2.755 178.800 176.117 -0.120 0.000 1.136 140 I CA 1.334 62.567 61.300 -0.112 0.000 1.425 140 I CB -0.264 37.691 38.000 -0.074 0.000 1.079 140 I HN 0.408 nan 8.210 nan 0.000 0.425 141 S N 0.378 115.985 115.700 -0.155 0.000 2.368 141 S HA -0.166 4.303 4.470 -0.002 0.000 0.224 141 S C 2.083 176.531 174.600 -0.252 0.000 1.029 141 S CA 2.152 60.248 58.200 -0.173 0.000 0.988 141 S CB -0.298 62.780 63.200 -0.203 0.000 0.838 141 S HN 0.414 nan 8.310 nan 0.000 0.462 142 T N 1.989 116.271 114.554 -0.454 0.000 2.821 142 T HA 0.069 4.418 4.350 -0.002 0.000 0.267 142 T C 2.074 176.645 174.700 -0.214 0.000 1.046 142 T CA 1.212 63.054 62.100 -0.430 0.000 1.139 142 T CB -0.650 67.759 68.868 -0.765 0.000 0.871 142 T HN 0.519 nan 8.240 nan 0.000 0.454 143 A N 1.484 124.191 122.820 -0.188 0.000 1.933 143 A HA 0.151 4.470 4.320 -0.002 0.000 0.218 143 A C 2.636 180.211 177.584 -0.016 0.000 1.175 143 A CA 1.780 53.763 52.037 -0.091 0.000 0.628 143 A CB -1.049 17.895 19.000 -0.094 0.000 0.814 143 A HN 0.504 nan 8.150 nan 0.000 0.444 144 A N -0.651 122.156 122.820 -0.021 0.000 1.902 144 A HA -0.127 4.192 4.320 -0.002 0.000 0.217 144 A C 2.271 179.929 177.584 0.124 0.000 1.181 144 A CA 1.829 53.899 52.037 0.055 0.000 0.623 144 A CB -0.522 18.491 19.000 0.023 0.000 0.818 144 A HN 0.613 nan 8.150 nan 0.000 0.443 145 M N -0.485 119.148 119.600 0.055 0.000 2.175 145 M HA -0.071 4.408 4.480 -0.002 0.000 0.264 145 M C 1.753 178.110 176.300 0.096 0.000 1.063 145 M CA 1.570 56.927 55.300 0.096 0.000 1.119 145 M CB -0.272 32.357 32.600 0.049 0.000 1.377 145 M HN 0.408 nan 8.290 nan 0.000 0.415 146 L N -0.760 120.502 121.223 0.066 0.000 2.201 146 L HA -0.202 4.137 4.340 -0.002 0.000 0.212 146 L C 2.493 179.437 176.870 0.122 0.000 1.105 146 L CA 0.958 55.844 54.840 0.076 0.000 0.775 146 L CB -0.921 41.164 42.059 0.044 0.000 0.913 146 L HN 0.379 nan 8.230 nan 0.000 0.440 147 Y N 0.894 121.213 120.300 0.032 0.000 2.200 147 Y HA -0.199 4.350 4.550 -0.002 0.000 0.290 147 Y C 2.302 178.257 175.900 0.092 0.000 1.137 147 Y CA 1.272 59.398 58.100 0.044 0.000 1.163 147 Y CB -0.196 38.264 38.460 0.001 0.000 0.988 147 Y HN -0.010 nan 8.280 nan 0.000 0.518 148 I N -0.048 120.461 120.570 -0.101 0.000 2.179 148 I HA -0.346 3.822 4.170 -0.002 0.000 0.242 148 I C 2.326 178.307 176.117 -0.226 0.000 1.088 148 I CA 1.523 62.700 61.300 -0.205 0.000 1.357 148 I CB -0.466 37.531 38.000 -0.004 0.000 1.051 148 I HN 0.243 nan 8.210 nan 0.000 0.409 149 L N -0.851 120.311 121.223 -0.101 0.000 2.141 149 L HA -0.234 4.105 4.340 -0.002 0.000 0.209 149 L C 2.636 179.521 176.870 0.026 0.000 1.094 149 L CA 1.301 56.092 54.840 -0.081 0.000 0.763 149 L CB -0.756 41.287 42.059 -0.026 0.000 0.908 149 L HN 0.275 nan 8.230 nan 0.000 0.437 150 Y N 0.363 120.644 120.300 -0.032 0.000 2.200 150 Y HA -0.218 4.331 4.550 -0.002 0.000 0.290 150 Y C 2.428 178.398 175.900 0.116 0.000 1.137 150 Y CA 1.547 59.716 58.100 0.116 0.000 1.163 150 Y CB -0.122 38.348 38.460 0.017 0.000 0.988 150 Y HN -0.184 nan 8.280 nan 0.000 0.518 151 V N -0.189 119.723 119.914 -0.004 0.000 2.295 151 V HA -0.304 3.815 4.120 -0.002 0.000 0.246 151 V C 2.306 178.324 176.094 -0.128 0.000 1.049 151 V CA 1.745 63.992 62.300 -0.089 0.000 1.024 151 V CB -0.807 30.826 31.823 -0.317 0.000 0.648 151 V HN 0.353 nan 8.190 nan 0.000 0.447 152 L N -1.196 119.862 121.223 -0.275 0.000 2.079 152 L HA -0.162 4.177 4.340 -0.002 0.000 0.210 152 L C 2.049 178.972 176.870 0.089 0.000 1.081 152 L CA 2.010 56.698 54.840 -0.253 0.000 0.752 152 L CB -0.846 41.039 42.059 -0.291 0.000 0.896 152 L HN 0.374 nan 8.230 nan 0.000 0.433 153 F N -2.127 117.756 119.950 -0.111 0.000 2.179 153 F HA -0.126 4.400 4.527 -0.002 0.000 0.292 153 F C 2.057 177.689 175.800 -0.280 0.000 1.089 153 F CA 1.030 58.919 58.000 -0.184 0.000 1.295 153 F CB -0.029 38.823 39.000 -0.246 0.000 1.041 153 F HN -0.036 nan 8.300 nan 0.000 0.487 154 F N -0.128 119.676 119.950 -0.243 0.000 2.220 154 F HA 0.171 4.697 4.527 -0.002 0.000 0.290 154 F C 2.482 178.197 175.800 -0.141 0.000 1.080 154 F CA 1.167 58.973 58.000 -0.323 0.000 1.318 154 F CB -1.162 37.499 39.000 -0.565 0.000 1.063 154 F HN -0.026 nan 8.300 nan 0.000 0.498 155 G N -0.030 108.860 108.800 0.150 0.000 2.556 155 G HA2 -0.203 3.756 3.960 -0.002 0.000 0.215 155 G HA3 -0.203 3.756 3.960 -0.002 0.000 0.215 155 G C 1.502 176.525 174.900 0.205 0.000 1.258 155 G CA 0.590 45.809 45.100 0.199 0.000 0.811 155 G HN 0.109 nan 8.290 nan 0.000 0.557 156 F N 1.721 121.629 119.950 -0.070 0.000 2.043 156 F HA -0.146 4.380 4.527 -0.002 0.000 0.297 156 F C 3.221 178.886 175.800 -0.226 0.000 1.118 156 F CA 1.755 59.626 58.000 -0.214 0.000 1.202 156 F CB -1.259 37.616 39.000 -0.210 0.000 0.965 156 F HN 0.079 nan 8.300 nan 0.000 0.482 157 T N -1.219 113.525 114.554 0.317 0.000 2.760 157 T HA -0.263 4.086 4.350 -0.002 0.000 0.269 157 T C 2.302 177.012 174.700 0.017 0.000 1.047 157 T CA 1.651 63.940 62.100 0.315 0.000 1.139 157 T CB -0.629 68.209 68.868 -0.049 0.000 0.855 157 T HN 0.273 nan 8.240 nan 0.000 0.471 158 S N 0.303 115.975 115.700 -0.047 0.000 2.368 158 S HA -0.040 4.429 4.470 -0.002 0.000 0.224 158 S C 2.026 176.576 174.600 -0.084 0.000 1.029 158 S CA 1.160 59.321 58.200 -0.066 0.000 0.988 158 S CB -0.164 63.013 63.200 -0.038 0.000 0.838 158 S HN 0.434 nan 8.310 nan 0.000 0.462 159 K N 0.280 120.599 120.400 -0.135 0.000 2.366 159 K HA 0.200 4.519 4.320 -0.002 0.000 0.198 159 K C 1.719 178.198 176.600 -0.201 0.000 1.044 159 K CA 0.678 56.854 56.287 -0.184 0.000 0.973 159 K CB -0.194 32.142 32.500 -0.274 0.000 0.767 159 K HN 0.389 nan 8.250 nan 0.000 0.475 160 A N 0.829 123.520 122.820 -0.214 0.000 2.239 160 A HA -0.053 4.265 4.320 -0.002 0.000 0.209 160 A C 1.133 178.682 177.584 -0.059 0.000 1.171 160 A CA 0.864 52.807 52.037 -0.158 0.000 0.768 160 A CB -0.048 18.916 19.000 -0.059 0.000 0.790 160 A HN 0.181 nan 8.150 nan 0.000 0.478 161 E N 0.003 120.166 120.200 -0.062 0.000 2.489 161 E HA -0.026 4.323 4.350 -0.002 0.000 0.193 161 E C 1.550 178.122 176.600 -0.047 0.000 1.057 161 E CA 0.931 57.305 56.400 -0.044 0.000 0.866 161 E CB -0.075 29.598 29.700 -0.045 0.000 0.916 161 E HN 0.714 nan 8.360 nan 0.000 0.500 162 S N -0.877 114.786 115.700 -0.062 0.000 2.540 162 S HA 0.201 4.670 4.470 -0.002 0.000 0.218 162 S C 0.941 175.512 174.600 -0.049 0.000 0.977 162 S CA -0.335 57.833 58.200 -0.054 0.000 0.918 162 S CB 0.217 63.378 63.200 -0.064 0.000 0.806 162 S HN -0.089 nan 8.310 nan 0.000 0.496 163 M N 1.802 121.372 119.600 -0.050 0.000 2.513 163 M HA 0.531 5.010 4.480 -0.002 0.000 0.291 163 M C 0.335 176.620 176.300 -0.025 0.000 1.190 163 M CA -0.510 54.767 55.300 -0.039 0.000 0.960 163 M CB 0.433 33.005 32.600 -0.046 0.000 1.517 163 M HN 0.039 nan 8.290 nan 0.000 0.499 164 R N 1.911 122.400 120.500 -0.018 0.000 2.539 164 R HA 0.194 4.533 4.340 -0.002 0.000 0.275 164 R C -1.498 174.794 176.300 -0.014 0.000 1.077 164 R CA -1.461 54.630 56.100 -0.015 0.000 1.097 164 R CB -0.126 30.167 30.300 -0.012 0.000 1.018 164 R HN 0.394 nan 8.270 nan 0.000 0.483 165 P HA -0.265 nan 4.420 nan 0.000 0.218 165 P C 0.930 178.222 177.300 -0.014 0.000 1.152 165 P CA 1.444 64.535 63.100 -0.014 0.000 0.857 165 P CB 0.406 32.095 31.700 -0.018 0.000 0.787 166 E N 0.578 120.767 120.200 -0.018 0.000 2.085 166 E HA -0.129 4.220 4.350 -0.002 0.000 0.194 166 E C 1.892 178.480 176.600 -0.020 0.000 0.994 166 E CA 1.420 57.807 56.400 -0.022 0.000 0.801 166 E CB -1.339 28.346 29.700 -0.025 0.000 0.743 166 E HN 0.083 nan 8.360 nan 0.000 0.453 167 V N 0.773 120.679 119.914 -0.013 0.000 2.407 167 V HA -0.070 4.049 4.120 -0.002 0.000 0.245 167 V C 2.445 178.560 176.094 0.034 0.000 1.041 167 V CA 1.558 63.853 62.300 -0.009 0.000 1.040 167 V CB -0.898 30.916 31.823 -0.015 0.000 0.671 167 V HN 0.434 nan 8.190 nan 0.000 0.455 168 A N 0.893 123.733 122.820 0.033 0.000 1.969 168 A HA -0.170 4.148 4.320 -0.002 0.000 0.218 168 A C 2.490 180.115 177.584 0.069 0.000 1.169 168 A CA 2.067 54.152 52.037 0.081 0.000 0.635 168 A CB -0.565 18.457 19.000 0.036 0.000 0.810 168 A HN 0.666 nan 8.150 nan 0.000 0.445 169 S N -1.350 114.357 115.700 0.012 0.000 2.414 169 S HA -0.091 4.378 4.470 -0.002 0.000 0.227 169 S C 1.774 176.345 174.600 -0.048 0.000 1.022 169 S CA 1.552 59.737 58.200 -0.025 0.000 0.958 169 S CB -0.848 62.333 63.200 -0.031 0.000 0.797 169 S HN 0.435 nan 8.310 nan 0.000 0.493 170 T N 1.950 116.482 114.554 -0.037 0.000 2.857 170 T HA 0.092 4.441 4.350 -0.002 0.000 0.266 170 T C 1.270 175.923 174.700 -0.079 0.000 1.048 170 T CA 1.134 63.187 62.100 -0.078 0.000 1.139 170 T CB -0.487 68.323 68.868 -0.096 0.000 0.874 170 T HN 0.463 nan 8.240 nan 0.000 0.455 171 F N 3.576 123.460 119.950 -0.110 0.000 2.134 171 F HA -0.080 4.446 4.527 -0.002 0.000 0.299 171 F C 2.239 178.002 175.800 -0.062 0.000 1.097 171 F CA 1.266 59.218 58.000 -0.079 0.000 1.264 171 F CB -0.467 38.510 39.000 -0.039 0.000 1.001 171 F HN 0.092 nan 8.300 nan 0.000 0.479 172 K N 0.222 120.348 120.400 -0.456 0.000 2.044 172 K HA -0.167 4.152 4.320 -0.002 0.000 0.210 172 K C 1.856 178.234 176.600 -0.370 0.000 1.049 172 K CA 2.287 58.289 56.287 -0.475 0.000 0.927 172 K CB -1.353 31.020 32.500 -0.211 0.000 0.713 172 K HN 0.280 nan 8.250 nan 0.000 0.443 173 V N 2.117 121.881 119.914 -0.249 0.000 2.295 173 V HA -0.206 3.913 4.120 -0.002 0.000 0.246 173 V C 2.521 178.497 176.094 -0.198 0.000 1.049 173 V CA 1.581 63.772 62.300 -0.181 0.000 1.024 173 V CB -0.441 31.299 31.823 -0.138 0.000 0.648 173 V HN 0.308 nan 8.190 nan 0.000 0.447 174 L N -0.402 120.663 121.223 -0.264 0.000 2.093 174 L HA -0.154 4.185 4.340 -0.002 0.000 0.208 174 L C 2.736 179.519 176.870 -0.145 0.000 1.085 174 L CA 1.682 56.366 54.840 -0.260 0.000 0.755 174 L CB -0.652 41.166 42.059 -0.402 0.000 0.904 174 L HN 0.289 nan 8.230 nan 0.000 0.435 175 R N 0.858 121.141 120.500 -0.363 0.000 2.073 175 R HA -0.165 4.174 4.340 -0.002 0.000 0.234 175 R C 1.941 178.116 176.300 -0.208 0.000 1.134 175 R CA 2.001 57.876 56.100 -0.374 0.000 0.952 175 R CB -0.289 29.528 30.300 -0.805 0.000 0.850 175 R HN 0.487 nan 8.270 nan 0.000 0.433 176 N N -0.316 118.270 118.700 -0.191 0.000 2.043 176 N HA -0.163 4.576 4.740 -0.002 0.000 0.193 176 N C 1.854 177.337 175.510 -0.045 0.000 1.037 176 N CA 1.509 54.500 53.050 -0.098 0.000 0.851 176 N CB -0.063 38.373 38.487 -0.086 0.000 1.027 176 N HN 0.013 nan 8.380 nan 0.000 0.422 177 V N 1.229 121.132 119.914 -0.018 0.000 2.392 177 V HA -0.244 3.875 4.120 -0.002 0.000 0.249 177 V C 2.190 178.348 176.094 0.108 0.000 1.059 177 V CA 1.806 64.144 62.300 0.064 0.000 1.051 177 V CB -0.857 31.030 31.823 0.107 0.000 0.658 177 V HN 0.430 nan 8.190 nan 0.000 0.455 178 T N -0.224 114.360 114.554 0.050 0.000 2.737 178 T HA -0.147 4.202 4.350 -0.002 0.000 0.265 178 T C 1.964 176.582 174.700 -0.138 0.000 1.038 178 T CA 1.592 63.637 62.100 -0.093 0.000 1.144 178 T CB -0.237 68.439 68.868 -0.321 0.000 0.866 178 T HN 0.287 nan 8.240 nan 0.000 0.434 179 V N 1.347 121.189 119.914 -0.119 0.000 2.295 179 V HA -0.152 3.967 4.120 -0.002 0.000 0.246 179 V C 2.678 178.796 176.094 0.039 0.000 1.049 179 V CA 1.380 63.638 62.300 -0.070 0.000 1.024 179 V CB -0.675 31.087 31.823 -0.101 0.000 0.648 179 V HN 0.315 nan 8.190 nan 0.000 0.447 180 V N -0.439 119.504 119.914 0.048 0.000 2.358 180 V HA -0.222 3.897 4.120 -0.002 0.000 0.246 180 V C 2.220 178.406 176.094 0.152 0.000 1.047 180 V CA 1.852 64.198 62.300 0.077 0.000 1.035 180 V CB -0.469 31.385 31.823 0.052 0.000 0.658 180 V HN 0.420 nan 8.190 nan 0.000 0.452 181 L N -1.971 119.394 121.223 0.236 0.000 2.023 181 L HA -0.107 4.232 4.340 -0.002 0.000 0.205 181 L C 2.496 179.670 176.870 0.506 0.000 1.073 181 L CA 1.598 56.639 54.840 0.336 0.000 0.745 181 L CB -0.596 41.707 42.059 0.407 0.000 0.900 181 L HN 0.364 nan 8.230 nan 0.000 0.435 182 W N 0.491 121.896 121.300 0.176 0.000 2.342 182 W HA -0.172 4.487 4.660 -0.001 0.000 0.297 182 W C 2.906 179.525 176.519 0.165 0.000 1.213 182 W CA 1.151 58.573 57.345 0.129 0.000 1.251 182 W CB -1.113 28.325 29.460 -0.037 0.000 1.136 182 W HN 0.036 nan 8.180 nan 0.000 0.526 183 S N -0.011 115.889 115.700 0.334 0.000 2.383 183 S HA -0.204 4.265 4.470 -0.002 0.000 0.229 183 S C 2.029 176.753 174.600 0.207 0.000 1.030 183 S CA 1.587 59.913 58.200 0.209 0.000 1.002 183 S CB -0.756 62.522 63.200 0.130 0.000 0.829 183 S HN 0.271 nan 8.310 nan 0.000 0.467 184 A N 0.207 123.149 122.820 0.204 0.000 1.930 184 A HA -0.040 4.279 4.320 -0.002 0.000 0.217 184 A C 1.795 179.460 177.584 0.135 0.000 1.175 184 A CA 1.117 53.221 52.037 0.112 0.000 0.627 184 A CB -0.846 18.153 19.000 -0.001 0.000 0.815 184 A HN 0.526 nan 8.150 nan 0.000 0.443 185 Y N 0.720 121.092 120.300 0.120 0.000 2.114 185 Y HA -0.165 4.384 4.550 -0.002 0.000 0.282 185 Y C 0.033 176.136 175.900 0.338 0.000 1.165 185 Y CA 2.222 60.449 58.100 0.211 0.000 1.148 185 Y CB -1.408 37.026 38.460 -0.043 0.000 0.972 185 Y HN 0.359 nan 8.280 nan 0.000 0.504 186 P HA -0.119 nan 4.420 nan 0.000 0.218 186 P C 1.648 179.373 177.300 0.708 0.000 1.149 186 P CA 1.598 65.033 63.100 0.558 0.000 0.817 186 P CB 0.018 31.879 31.700 0.268 0.000 0.785 187 V N 0.227 120.404 119.914 0.439 0.000 2.379 187 V HA -0.155 3.964 4.120 -0.002 0.000 0.245 187 V C 2.866 179.107 176.094 0.246 0.000 1.044 187 V CA 1.436 63.927 62.300 0.319 0.000 1.036 187 V CB -1.123 30.813 31.823 0.188 0.000 0.664 187 V HN -0.072 nan 8.190 nan 0.000 0.453 188 V N -1.100 118.913 119.914 0.165 0.000 2.332 188 V HA -0.315 3.804 4.120 -0.002 0.000 0.248 188 V C 2.020 178.220 176.094 0.177 0.000 1.055 188 V CA 2.475 64.762 62.300 -0.022 0.000 1.038 188 V CB -0.755 30.787 31.823 -0.469 0.000 0.651 188 V HN 0.761 nan 8.190 nan 0.000 0.450 189 W N -0.046 121.419 121.300 0.276 0.000 2.355 189 W HA -0.206 4.453 4.660 -0.002 0.000 0.309 189 W C 2.241 178.873 176.519 0.189 0.000 1.206 189 W CA 1.625 59.202 57.345 0.386 0.000 1.284 189 W CB -0.180 29.642 29.460 0.603 0.000 1.145 189 W HN 0.175 nan 8.180 nan 0.000 0.502 190 L N 1.241 122.793 121.223 0.548 0.000 2.046 190 L HA -0.143 4.196 4.340 -0.002 0.000 0.208 190 L C 2.216 179.183 176.870 0.162 0.000 1.077 190 L CA 2.212 57.192 54.840 0.232 0.000 0.747 190 L CB -0.863 41.184 42.059 -0.021 0.000 0.896 190 L HN 0.287 nan 8.230 nan 0.000 0.432 191 I N -3.925 116.717 120.570 0.121 0.000 3.793 191 I HA 0.357 4.526 4.170 -0.002 0.000 0.315 191 I C 1.122 177.266 176.117 0.045 0.000 1.275 191 I CA 0.191 61.533 61.300 0.069 0.000 1.214 191 I CB -0.715 37.308 38.000 0.039 0.000 1.018 191 I HN 0.111 nan 8.210 nan 0.000 0.439 192 G N 0.647 109.467 108.800 0.032 0.000 2.782 192 G HA2 0.241 4.200 3.960 -0.002 0.000 0.201 192 G HA3 0.241 4.200 3.960 -0.002 0.000 0.201 192 G C 0.503 175.393 174.900 -0.016 0.000 1.374 192 G CA 0.103 45.202 45.100 -0.002 0.000 1.039 192 G HN 0.103 nan 8.290 nan 0.000 0.576 193 S N -0.102 115.589 115.700 -0.016 0.000 2.383 193 S HA -0.108 4.361 4.470 -0.002 0.000 0.229 193 S C 2.166 176.721 174.600 -0.074 0.000 1.030 193 S CA 1.883 60.074 58.200 -0.016 0.000 1.002 193 S CB -0.187 63.029 63.200 0.026 0.000 0.829 193 S HN 0.565 nan 8.310 nan 0.000 0.467 194 E N 0.483 120.474 120.200 -0.348 0.000 2.285 194 E HA 0.156 4.505 4.350 -0.002 0.000 0.194 194 E C 1.527 177.564 176.600 -0.937 0.000 0.997 194 E CA 0.722 56.648 56.400 -0.789 0.000 0.845 194 E CB -0.295 28.340 29.700 -1.776 0.000 0.782 194 E HN 0.473 nan 8.360 nan 0.000 0.491 195 G N -0.209 108.277 108.800 -0.525 0.000 3.345 195 G HA2 0.361 4.320 3.960 -0.002 0.000 0.202 195 G HA3 0.361 4.320 3.960 -0.002 0.000 0.202 195 G C 1.108 176.209 174.900 0.334 0.000 1.740 195 G CA 0.049 45.075 45.100 -0.124 0.000 0.806 195 G HN 0.188 nan 8.290 nan 0.000 0.718 196 A N -0.701 122.338 122.820 0.365 0.000 2.121 196 A HA 0.360 4.679 4.320 -0.002 0.000 0.218 196 A C 2.054 179.786 177.584 0.247 0.000 1.154 196 A CA 1.816 54.047 52.037 0.323 0.000 0.679 196 A CB -0.975 18.119 19.000 0.156 0.000 0.795 196 A HN 2.241 nan 8.150 nan 0.000 0.458 197 G N -1.010 107.891 108.800 0.168 0.000 2.221 197 G HA2 -0.289 3.670 3.960 -0.002 0.000 0.265 197 G HA3 -0.289 3.670 3.960 -0.002 0.000 0.265 197 G C 0.648 175.591 174.900 0.072 0.000 1.041 197 G CA 0.631 45.794 45.100 0.105 0.000 0.807 197 G HN 0.491 nan 8.290 nan 0.000 0.502 198 I N -0.812 119.795 120.570 0.062 0.000 2.339 198 I HA 0.010 4.179 4.170 -0.002 0.000 0.245 198 I C 1.385 177.513 176.117 0.019 0.000 1.096 198 I CA 0.688 62.011 61.300 0.037 0.000 1.408 198 I CB -0.098 37.920 38.000 0.030 0.000 1.092 198 I HN 0.081 nan 8.210 nan 0.000 0.423 199 V N 4.074 123.993 119.914 0.009 0.000 2.432 199 V HA 0.170 4.289 4.120 -0.002 0.000 0.271 199 V C -1.908 174.186 176.094 0.000 0.000 1.046 199 V CA -1.543 60.751 62.300 -0.009 0.000 0.945 199 V CB 0.356 32.156 31.823 -0.038 0.000 0.992 199 V HN 0.117 nan 8.190 nan 0.000 0.471 200 P HA 0.011 nan 4.420 nan 0.000 0.269 200 P C 0.793 178.115 177.300 0.037 0.000 1.215 200 P CA -0.335 62.779 63.100 0.023 0.000 0.780 200 P CB 1.139 32.856 31.700 0.028 0.000 0.898 201 L N 2.973 124.235 121.223 0.065 0.000 2.013 201 L HA -0.242 4.097 4.340 -0.002 0.000 0.212 201 L C 2.321 179.275 176.870 0.141 0.000 1.073 201 L CA 2.312 57.221 54.840 0.116 0.000 0.753 201 L CB -1.564 40.581 42.059 0.143 0.000 0.890 201 L HN 0.507 nan 8.230 nan 0.000 0.432 202 N N 0.133 118.921 118.700 0.147 0.000 2.069 202 N HA -0.275 4.464 4.740 -0.002 0.000 0.191 202 N C 1.965 177.553 175.510 0.130 0.000 1.031 202 N CA 2.565 55.745 53.050 0.216 0.000 0.852 202 N CB -0.923 37.690 38.487 0.209 0.000 1.018 202 N HN 0.532 nan 8.380 nan 0.000 0.423 203 I N 1.312 121.899 120.570 0.028 0.000 2.315 203 I HA -0.192 3.977 4.170 -0.002 0.000 0.248 203 I C 2.787 178.806 176.117 -0.163 0.000 1.117 203 I CA 1.242 62.478 61.300 -0.107 0.000 1.404 203 I CB -0.330 37.624 38.000 -0.076 0.000 1.071 203 I HN 0.319 nan 8.210 nan 0.000 0.419 204 E N 0.806 120.957 120.200 -0.082 0.000 2.110 204 E HA -0.218 4.131 4.350 -0.002 0.000 0.193 204 E C 1.947 178.502 176.600 -0.075 0.000 0.988 204 E CA 1.870 58.198 56.400 -0.120 0.000 0.804 204 E CB 0.032 29.719 29.700 -0.021 0.000 0.745 204 E HN 0.357 nan 8.360 nan 0.000 0.458 205 T N 1.519 116.103 114.554 0.051 0.000 2.821 205 T HA -0.131 4.218 4.350 -0.002 0.000 0.267 205 T C 1.744 176.458 174.700 0.024 0.000 1.046 205 T CA 1.110 63.297 62.100 0.145 0.000 1.139 205 T CB -0.257 68.736 68.868 0.208 0.000 0.871 205 T HN 0.226 nan 8.240 nan 0.000 0.454 206 L N 1.076 122.099 121.223 -0.333 0.000 2.046 206 L HA 0.058 4.397 4.340 -0.002 0.000 0.208 206 L C 2.037 178.684 176.870 -0.371 0.000 1.077 206 L CA 1.649 56.063 54.840 -0.710 0.000 0.747 206 L CB -0.836 40.435 42.059 -1.313 0.000 0.896 206 L HN 0.218 nan 8.230 nan 0.000 0.432 207 L N -1.649 119.387 121.223 -0.311 0.000 2.056 207 L HA -0.161 4.177 4.340 -0.002 0.000 0.207 207 L C 2.486 179.249 176.870 -0.179 0.000 1.078 207 L CA 1.070 55.740 54.840 -0.284 0.000 0.749 207 L CB -0.721 41.114 42.059 -0.372 0.000 0.901 207 L HN 0.206 nan 8.230 nan 0.000 0.433 208 F N 0.606 120.520 119.950 -0.060 0.000 2.186 208 F HA -0.224 4.302 4.527 -0.002 0.000 0.299 208 F C 2.564 178.446 175.800 0.137 0.000 1.090 208 F CA 1.592 59.611 58.000 0.032 0.000 1.307 208 F CB -0.712 38.391 39.000 0.172 0.000 1.019 208 F HN 0.160 nan 8.300 nan 0.000 0.489 209 M N -1.207 118.590 119.600 0.329 0.000 2.229 209 M HA -0.060 4.419 4.480 -0.002 0.000 0.264 209 M C 1.571 177.953 176.300 0.137 0.000 1.063 209 M CA 1.689 57.158 55.300 0.282 0.000 1.114 209 M CB -1.087 31.642 32.600 0.214 0.000 1.387 209 M HN -0.127 nan 8.290 nan 0.000 0.420 210 V N 0.931 120.876 119.914 0.052 0.000 2.453 210 V HA -0.172 3.946 4.120 -0.002 0.000 0.247 210 V C 2.513 178.641 176.094 0.057 0.000 1.048 210 V CA 1.623 63.932 62.300 0.016 0.000 1.049 210 V CB -0.731 31.056 31.823 -0.061 0.000 0.672 210 V HN 0.582 nan 8.190 nan 0.000 0.457 211 L N -0.484 120.768 121.223 0.049 0.000 2.044 211 L HA -0.115 4.224 4.340 -0.002 0.000 0.205 211 L C 2.396 179.418 176.870 0.252 0.000 1.075 211 L CA 1.428 56.304 54.840 0.060 0.000 0.747 211 L CB -0.729 41.156 42.059 -0.290 0.000 0.903 211 L HN 0.283 nan 8.230 nan 0.000 0.435 212 D N -0.075 120.530 120.400 0.341 0.000 2.104 212 D HA -0.158 4.480 4.640 -0.002 0.000 0.194 212 D C 2.339 178.801 176.300 0.269 0.000 0.994 212 D CA 1.223 55.463 54.000 0.400 0.000 0.830 212 D CB -0.258 40.860 40.800 0.531 0.000 0.959 212 D HN 0.051 nan 8.370 nan 0.000 0.452 213 V N 0.718 120.746 119.914 0.190 0.000 2.295 213 V HA -0.223 3.896 4.120 -0.002 0.000 0.246 213 V C 2.547 178.741 176.094 0.167 0.000 1.049 213 V CA 1.744 64.125 62.300 0.134 0.000 1.024 213 V CB -0.579 31.285 31.823 0.069 0.000 0.648 213 V HN 0.135 nan 8.190 nan 0.000 0.447 214 S N 0.188 115.987 115.700 0.164 0.000 2.356 214 S HA -0.175 4.294 4.470 -0.002 0.000 0.223 214 S C 2.143 176.890 174.600 0.244 0.000 1.032 214 S CA 1.487 59.794 58.200 0.178 0.000 1.005 214 S CB -0.496 62.792 63.200 0.147 0.000 0.867 214 S HN 0.657 nan 8.310 nan 0.000 0.449 215 A N 0.783 123.762 122.820 0.265 0.000 2.067 215 A HA -0.023 4.296 4.320 -0.002 0.000 0.219 215 A C 1.977 179.707 177.584 0.244 0.000 1.158 215 A CA 1.164 53.377 52.037 0.294 0.000 0.661 215 A CB -0.106 19.072 19.000 0.297 0.000 0.801 215 A HN 0.442 nan 8.150 nan 0.000 0.452 216 K N -1.390 119.161 120.400 0.252 0.000 2.267 216 K HA 0.163 4.482 4.320 -0.002 0.000 0.213 216 K C 1.724 178.562 176.600 0.395 0.000 1.060 216 K CA 0.830 57.275 56.287 0.263 0.000 0.935 216 K CB -0.068 32.572 32.500 0.234 0.000 1.096 216 K HN 0.152 nan 8.250 nan 0.000 0.468 217 V N 1.310 121.423 119.914 0.331 0.000 2.453 217 V HA -0.100 4.018 4.120 -0.002 0.000 0.247 217 V C 2.279 178.612 176.094 0.397 0.000 1.048 217 V CA 2.155 64.677 62.300 0.370 0.000 1.049 217 V CB -0.832 31.081 31.823 0.150 0.000 0.672 217 V HN 0.521 nan 8.190 nan 0.000 0.457 218 G N -0.433 108.546 108.800 0.299 0.000 2.421 218 G HA2 -0.312 3.647 3.960 -0.002 0.000 0.216 218 G HA3 -0.312 3.647 3.960 -0.002 0.000 0.216 218 G C 1.566 176.638 174.900 0.287 0.000 1.171 218 G CA 1.061 46.313 45.100 0.253 0.000 0.775 218 G HN 0.475 nan 8.290 nan 0.000 0.543 219 F N 2.370 122.417 119.950 0.163 0.000 2.146 219 F HA 0.079 4.605 4.527 -0.002 0.000 0.298 219 F C 2.557 178.401 175.800 0.074 0.000 1.096 219 F CA 1.597 59.667 58.000 0.117 0.000 1.275 219 F CB -0.483 38.603 39.000 0.145 0.000 1.008 219 F HN 0.110 nan 8.300 nan 0.000 0.480 220 G N 0.885 109.968 108.800 0.472 0.000 2.418 220 G HA2 -0.211 3.748 3.960 -0.002 0.000 0.217 220 G HA3 -0.211 3.748 3.960 -0.002 0.000 0.217 220 G C 1.800 176.619 174.900 -0.136 0.000 1.158 220 G CA 1.073 46.214 45.100 0.068 0.000 0.771 220 G HN 0.429 nan 8.290 nan 0.000 0.545 221 L N 0.188 121.559 121.223 0.247 0.000 1.990 221 L HA -0.122 4.217 4.340 -0.002 0.000 0.213 221 L C 2.918 179.814 176.870 0.043 0.000 1.072 221 L CA 1.083 56.068 54.840 0.242 0.000 0.755 221 L CB -0.485 41.757 42.059 0.304 0.000 0.889 221 L HN 0.214 nan 8.230 nan 0.000 0.432 222 I N -0.502 120.062 120.570 -0.010 0.000 2.163 222 I HA -0.323 3.846 4.170 -0.002 0.000 0.243 222 I C 2.537 178.540 176.117 -0.191 0.000 1.085 222 I CA 1.289 62.531 61.300 -0.096 0.000 1.347 222 I CB -0.318 37.599 38.000 -0.139 0.000 1.044 222 I HN 0.250 nan 8.210 nan 0.000 0.408 223 L N 0.767 121.807 121.223 -0.305 0.000 2.072 223 L HA -0.101 4.238 4.340 -0.002 0.000 0.205 223 L C 2.186 178.835 176.870 -0.368 0.000 1.079 223 L CA 1.753 56.365 54.840 -0.380 0.000 0.752 223 L CB -0.382 41.399 42.059 -0.465 0.000 0.906 223 L HN 0.121 nan 8.230 nan 0.000 0.436 224 L N -0.122 120.859 121.223 -0.402 0.000 2.376 224 L HA -0.052 4.287 4.340 -0.002 0.000 0.219 224 L C 2.348 179.108 176.870 -0.184 0.000 1.133 224 L CA 0.870 55.409 54.840 -0.503 0.000 0.816 224 L CB -0.500 41.116 42.059 -0.740 0.000 0.933 224 L HN 0.413 nan 8.230 nan 0.000 0.449 225 R N -0.255 120.198 120.500 -0.078 0.000 2.334 225 R HA 0.113 4.452 4.340 -0.002 0.000 0.216 225 R C 0.857 177.175 176.300 0.029 0.000 0.905 225 R CA 0.077 56.199 56.100 0.036 0.000 1.064 225 R CB -0.134 30.206 30.300 0.066 0.000 1.046 225 R HN 0.217 nan 8.270 nan 0.000 0.508 226 S N 1.167 116.850 115.700 -0.028 0.000 2.646 226 S HA 0.230 4.699 4.470 -0.002 0.000 0.276 226 S C 0.956 175.612 174.600 0.094 0.000 1.222 226 S CA -1.072 57.118 58.200 -0.018 0.000 1.014 226 S CB 1.623 64.761 63.200 -0.104 0.000 0.991 226 S HN 0.397 nan 8.310 nan 0.000 0.533 227 R N 0.843 121.393 120.500 0.083 0.000 2.297 227 R HA 0.197 4.536 4.340 -0.002 0.000 0.197 227 R C 1.618 178.068 176.300 0.249 0.000 0.943 227 R CA 0.833 57.035 56.100 0.170 0.000 1.038 227 R CB -1.268 28.973 30.300 -0.099 0.000 0.957 227 R HN 0.707 nan 8.270 nan 0.000 0.484 228 A N 2.684 125.536 122.820 0.054 0.000 2.125 228 A HA -0.062 4.257 4.320 -0.002 0.000 0.219 228 A C 2.154 179.668 177.584 -0.117 0.000 1.156 228 A CA 1.113 53.130 52.037 -0.033 0.000 0.671 228 A CB -0.582 18.351 19.000 -0.111 0.000 0.794 228 A HN 0.549 nan 8.150 nan 0.000 0.459 229 I N -5.029 115.435 120.570 -0.178 0.000 3.428 229 I HA 0.214 4.383 4.170 -0.002 0.000 0.286 229 I C -0.155 175.904 176.117 -0.097 0.000 1.287 229 I CA -0.291 60.760 61.300 -0.416 0.000 1.396 229 I CB -0.214 37.455 38.000 -0.553 0.000 1.062 229 I HN 0.022 nan 8.210 nan 0.000 0.471 230 F N 2.836 122.794 119.950 0.013 0.000 2.412 230 F HA 0.572 5.098 4.527 -0.002 0.000 0.348 230 F C 1.601 177.444 175.800 0.072 0.000 1.102 230 F CA -0.250 57.788 58.000 0.063 0.000 1.196 230 F CB 0.549 39.568 39.000 0.031 0.000 1.144 230 F HN -0.045 nan 8.300 nan 0.000 0.541 231 G N 0.000 108.923 108.800 0.205 0.000 5.446 231 G HA2 0.000 3.959 3.960 -0.002 0.000 0.244 231 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 231 G CA 0.000 45.184 45.100 0.140 0.000 0.502 231 G HN 0.000 nan 8.290 nan 0.000 0.925