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 1wg3_1_A DATA FIRST_RESID 2 DATA SEQUENCE ASGSSGMSIV SLLGIKVLNN PAKFTDPYEF EITFECLESL KHDLEWKLTY DATA SEQUENCE VGSSRSLDHD QELDSILVGP VPVGVNKFVF SADPPSAELI PASELVSVTV DATA SEQUENCE ILLSCSYDGR EFVRVGYYVN NEYDEEELRE NPPAKVQVDH IVRNILAEKP DATA SEQUENCE RVTRFNIVWD NENEGD 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.588 177.584 0.007 0.000 1.274 2 A CA 0.000 52.042 52.037 0.008 0.000 0.836 2 A CB 0.000 19.004 19.000 0.007 0.000 0.831 3 S N 0.587 116.289 115.700 0.003 0.000 2.723 3 S HA 0.336 4.805 4.470 -0.001 0.000 0.231 3 S C 0.846 175.448 174.600 0.004 0.000 0.967 3 S CA 1.418 59.620 58.200 0.003 0.000 0.958 3 S CB -0.563 62.637 63.200 -0.000 0.000 0.778 3 S HN 1.703 nan 8.310 nan 0.000 0.537 4 G N 0.216 109.020 108.800 0.006 0.000 4.101 4 G HA2 0.269 4.229 3.960 -0.001 0.000 0.262 4 G HA3 0.269 4.229 3.960 -0.001 0.000 0.262 4 G C -0.484 174.426 174.900 0.016 0.000 1.181 4 G CA -0.428 44.678 45.100 0.009 0.000 0.640 4 G HN 0.232 nan 8.290 nan 0.000 0.467 5 S N 0.691 116.404 115.700 0.022 0.000 3.900 5 S HA 0.244 4.713 4.470 -0.001 0.000 0.248 5 S C 1.301 175.928 174.600 0.045 0.000 1.310 5 S CA -0.366 57.854 58.200 0.034 0.000 0.915 5 S CB -0.205 63.014 63.200 0.032 0.000 1.588 5 S HN 0.307 nan 8.310 nan 0.000 0.472 6 S N 3.881 119.614 115.700 0.055 0.000 3.048 6 S HA 0.109 4.579 4.470 -0.001 0.000 0.254 6 S C 1.985 176.664 174.600 0.131 0.000 1.084 6 S CA 0.133 58.383 58.200 0.083 0.000 1.195 6 S CB -0.692 62.563 63.200 0.092 0.000 0.870 6 S HN 0.889 nan 8.310 nan 0.000 0.483 7 G N 2.682 111.542 108.800 0.099 0.000 2.843 7 G HA2 -0.373 3.586 3.960 -0.001 0.000 0.232 7 G HA3 -0.373 3.586 3.960 -0.001 0.000 0.232 7 G C 0.707 175.684 174.900 0.129 0.000 1.186 7 G CA 1.356 46.522 45.100 0.110 0.000 0.766 7 G HN 0.598 nan 8.290 nan 0.000 0.647 8 M N 2.013 121.642 119.600 0.049 0.000 2.389 8 M HA -0.027 4.453 4.480 -0.001 0.000 0.520 8 M C -0.006 176.223 176.300 -0.118 0.000 1.487 8 M CA -0.378 54.897 55.300 -0.043 0.000 0.833 8 M CB -0.604 31.948 32.600 -0.080 0.000 1.933 8 M HN 0.024 nan 8.290 nan 0.000 0.531 9 S N 7.144 122.762 115.700 -0.136 0.000 2.411 9 S HA 0.318 4.787 4.470 -0.001 0.000 0.294 9 S C 1.549 175.739 174.600 -0.684 0.000 1.115 9 S CA -0.944 57.097 58.200 -0.265 0.000 1.071 9 S CB 0.432 63.660 63.200 0.046 0.000 0.967 9 S HN 0.636 nan 8.310 nan 0.000 0.488 10 I N 2.866 122.519 120.570 -1.529 0.000 2.202 10 I HA -0.028 4.141 4.170 -0.001 0.000 0.242 10 I C 0.879 176.559 176.117 -0.728 0.000 1.091 10 I CA 1.164 61.762 61.300 -1.171 0.000 1.368 10 I CB -0.732 36.388 38.000 -1.467 0.000 1.058 10 I HN 0.284 nan 8.210 nan 0.000 0.410 11 V N 1.380 120.832 119.914 -0.769 0.000 2.435 11 V HA 0.365 4.484 4.120 -0.001 0.000 0.290 11 V C -0.221 175.886 176.094 0.022 0.000 1.030 11 V CA -0.365 61.796 62.300 -0.232 0.000 0.881 11 V CB 1.696 33.405 31.823 -0.190 0.000 0.983 11 V HN 0.201 nan 8.190 nan 0.000 0.445 12 S N 5.050 120.840 115.700 0.149 0.000 2.707 12 S HA 0.517 4.986 4.470 -0.001 0.000 0.303 12 S C -0.637 174.124 174.600 0.269 0.000 1.132 12 S CA -0.516 57.797 58.200 0.189 0.000 1.046 12 S CB 1.428 64.688 63.200 0.100 0.000 1.004 12 S HN 0.539 nan 8.310 nan 0.000 0.483 13 L N 3.769 125.158 121.223 0.276 0.000 2.559 13 L HA 0.171 4.510 4.340 -0.001 0.000 0.274 13 L C 0.729 177.733 176.870 0.222 0.000 1.205 13 L CA 0.695 55.714 54.840 0.298 0.000 0.907 13 L CB 0.077 42.273 42.059 0.228 0.000 1.153 13 L HN 0.765 nan 8.230 nan 0.000 0.490 14 L N 3.436 124.801 121.223 0.237 0.000 2.575 14 L HA 0.450 4.789 4.340 -0.001 0.000 0.228 14 L C 0.795 177.748 176.870 0.138 0.000 1.075 14 L CA 0.349 55.282 54.840 0.155 0.000 0.867 14 L CB 0.036 42.170 42.059 0.125 0.000 1.097 14 L HN 0.770 nan 8.230 nan 0.000 0.485 15 G N 0.700 109.603 108.800 0.172 0.000 2.429 15 G HA2 0.420 4.379 3.960 -0.001 0.000 0.300 15 G HA3 0.420 4.379 3.960 -0.001 0.000 0.300 15 G C -1.541 173.472 174.900 0.189 0.000 1.598 15 G CA -0.524 44.670 45.100 0.156 0.000 0.863 15 G HN -0.061 nan 8.290 nan 0.000 0.614 16 I N 1.668 122.361 120.570 0.204 0.000 2.466 16 I HA 0.309 4.478 4.170 -0.001 0.000 0.279 16 I C 0.218 176.475 176.117 0.234 0.000 1.033 16 I CA -0.701 60.746 61.300 0.244 0.000 1.123 16 I CB 1.842 40.024 38.000 0.303 0.000 1.237 16 I HN 0.407 nan 8.210 nan 0.000 0.460 17 K N 5.694 126.201 120.400 0.179 0.000 2.339 17 K HA 0.350 4.670 4.320 -0.001 0.000 0.286 17 K C -0.474 176.201 176.600 0.124 0.000 1.050 17 K CA -0.335 56.026 56.287 0.123 0.000 0.956 17 K CB 1.195 33.737 32.500 0.071 0.000 0.990 17 K HN 0.397 nan 8.250 nan 0.000 0.475 18 V N 7.246 127.200 119.914 0.067 0.000 2.125 18 V HA 0.107 4.226 4.120 -0.001 0.000 0.263 18 V C -0.186 175.843 176.094 -0.108 0.000 1.365 18 V CA -0.729 61.556 62.300 -0.025 0.000 1.276 18 V CB -0.947 30.828 31.823 -0.080 0.000 1.350 18 V HN 0.593 nan 8.190 nan 0.000 0.487 19 L N 1.269 122.423 121.223 -0.115 0.000 2.476 19 L HA 0.475 4.814 4.340 -0.001 0.000 0.255 19 L C 1.328 178.086 176.870 -0.187 0.000 1.218 19 L CA 0.531 55.298 54.840 -0.121 0.000 0.819 19 L CB -0.578 41.422 42.059 -0.099 0.000 1.119 19 L HN 0.478 nan 8.230 nan 0.000 0.485 20 N N -1.472 117.133 118.700 -0.158 0.000 2.921 20 N HA -0.271 4.469 4.740 -0.001 0.000 0.205 20 N C 0.036 175.437 175.510 -0.180 0.000 0.945 20 N CA 1.482 54.422 53.050 -0.184 0.000 1.048 20 N CB -1.318 37.016 38.487 -0.255 0.000 0.981 20 N HN 0.992 nan 8.380 nan 0.000 0.590 21 N N 0.940 119.537 118.700 -0.171 0.000 2.529 21 N HA 0.359 5.099 4.740 -0.001 0.000 0.278 21 N C -2.471 172.984 175.510 -0.091 0.000 1.146 21 N CA -1.148 51.817 53.050 -0.141 0.000 0.980 21 N CB 0.926 39.331 38.487 -0.137 0.000 1.124 21 N HN 0.194 nan 8.380 nan 0.000 0.458 22 P HA 0.266 nan 4.420 nan 0.000 0.219 22 P C -0.672 176.578 177.300 -0.083 0.000 1.847 22 P CA -0.413 62.643 63.100 -0.073 0.000 1.059 22 P CB 0.216 31.895 31.700 -0.037 0.000 1.900 23 A N 3.790 126.533 122.820 -0.129 0.000 2.297 23 A HA 0.139 4.458 4.320 -0.001 0.000 0.279 23 A C 0.724 178.246 177.584 -0.104 0.000 1.219 23 A CA 0.083 52.043 52.037 -0.129 0.000 0.827 23 A CB 0.073 18.960 19.000 -0.189 0.000 1.129 23 A HN 0.314 nan 8.150 nan 0.000 0.511 24 K N -0.855 119.489 120.400 -0.094 0.000 2.154 24 K HA 0.181 4.501 4.320 -0.001 0.000 0.264 24 K C 0.603 177.177 176.600 -0.043 0.000 1.008 24 K CA -0.270 55.996 56.287 -0.035 0.000 0.937 24 K CB 0.446 32.934 32.500 -0.021 0.000 1.002 24 K HN 0.623 nan 8.250 nan 0.000 0.469 25 F N 2.117 122.009 119.950 -0.096 0.000 2.236 25 F HA -0.242 4.285 4.527 -0.001 0.000 0.302 25 F C 1.591 177.335 175.800 -0.093 0.000 1.073 25 F CA 1.944 59.895 58.000 -0.081 0.000 1.336 25 F CB 0.083 39.059 39.000 -0.040 0.000 1.040 25 F HN 0.574 nan 8.300 nan 0.000 0.507 26 T N -2.649 111.919 114.554 0.023 0.000 3.206 26 T HA 0.173 4.523 4.350 -0.001 0.000 0.253 26 T C -0.161 174.458 174.700 -0.136 0.000 1.042 26 T CA -0.417 61.654 62.100 -0.049 0.000 0.931 26 T CB -0.441 68.457 68.868 0.051 0.000 1.029 26 T HN -0.024 nan 8.240 nan 0.000 0.564 27 D N 2.773 123.044 120.400 -0.215 0.000 2.175 27 D HA 0.452 5.092 4.640 -0.001 0.000 0.248 27 D C -2.504 173.584 176.300 -0.353 0.000 1.047 27 D CA -1.972 51.886 54.000 -0.237 0.000 0.883 27 D CB 1.387 42.049 40.800 -0.231 0.000 1.180 27 D HN 0.084 nan 8.370 nan 0.000 0.438 28 P HA 0.065 nan 4.420 nan 0.000 0.271 28 P C -0.758 176.319 177.300 -0.372 0.000 1.233 28 P CA 0.042 63.012 63.100 -0.216 0.000 0.789 28 P CB 0.319 31.946 31.700 -0.122 0.000 0.951 29 Y N 0.278 120.403 120.300 -0.290 0.000 2.313 29 Y HA 0.270 4.820 4.550 -0.001 0.000 0.332 29 Y C 1.067 176.590 175.900 -0.629 0.000 1.071 29 Y CA 0.153 57.961 58.100 -0.488 0.000 1.169 29 Y CB 0.870 39.107 38.460 -0.371 0.000 1.192 29 Y HN 0.178 nan 8.280 nan 0.000 0.487 30 E N 4.398 124.178 120.200 -0.700 0.000 2.191 30 E HA 0.347 4.697 4.350 -0.001 0.000 0.263 30 E C -1.595 174.584 176.600 -0.701 0.000 0.881 30 E CA -0.607 55.479 56.400 -0.524 0.000 0.757 30 E CB 1.833 31.343 29.700 -0.316 0.000 1.147 30 E HN 0.431 nan 8.360 nan 0.000 0.414 31 F N 0.645 120.562 119.950 -0.054 0.000 2.529 31 F HA 0.255 4.781 4.527 -0.002 0.000 0.320 31 F C 0.640 176.429 175.800 -0.018 0.000 1.118 31 F CA -0.903 57.096 58.000 -0.002 0.000 0.915 31 F CB 1.913 40.963 39.000 0.084 0.000 1.161 31 F HN 0.290 nan 8.300 nan 0.000 0.445 32 E N 4.510 124.812 120.200 0.171 0.000 2.167 32 E HA 0.421 4.771 4.350 -0.001 0.000 0.247 32 E C -1.003 175.679 176.600 0.136 0.000 0.961 32 E CA -0.235 56.217 56.400 0.087 0.000 0.797 32 E CB 0.308 30.033 29.700 0.042 0.000 1.182 32 E HN 0.553 nan 8.360 nan 0.000 0.437 33 I N 3.143 123.799 120.570 0.143 0.000 2.416 33 I HA 0.188 4.357 4.170 -0.001 0.000 0.288 33 I C 0.152 176.420 176.117 0.253 0.000 1.051 33 I CA -0.273 61.143 61.300 0.194 0.000 1.375 33 I CB 1.493 39.540 38.000 0.078 0.000 1.407 33 I HN 0.305 nan 8.210 nan 0.000 0.516 34 T N 6.992 121.698 114.554 0.254 0.000 2.807 34 T HA 0.723 5.073 4.350 -0.001 0.000 0.279 34 T C -0.614 174.261 174.700 0.292 0.000 0.993 34 T CA -0.393 61.802 62.100 0.158 0.000 0.970 34 T CB 1.047 69.960 68.868 0.075 0.000 0.950 34 T HN 0.467 nan 8.240 nan 0.000 0.441 35 F N 0.096 120.143 119.950 0.161 0.000 2.713 35 F HA 0.770 5.297 4.527 0.001 0.000 0.311 35 F C -0.943 174.929 175.800 0.119 0.000 1.141 35 F CA -1.365 56.738 58.000 0.172 0.000 0.939 35 F CB 1.331 40.501 39.000 0.283 0.000 1.325 35 F HN 0.561 nan 8.300 nan 0.000 0.453 36 E N 0.667 121.024 120.200 0.261 0.000 2.256 36 E HA 0.604 4.953 4.350 -0.001 0.000 0.267 36 E C -1.907 174.802 176.600 0.183 0.000 0.892 36 E CA -0.989 55.475 56.400 0.106 0.000 0.775 36 E CB 2.135 31.856 29.700 0.035 0.000 1.207 36 E HN 0.928 nan 8.360 nan 0.000 0.420 37 C N 5.588 124.942 119.300 0.089 0.000 2.316 37 C HA 0.397 4.856 4.460 -0.001 0.000 0.324 37 C C 1.341 176.288 174.990 -0.072 0.000 1.226 37 C CA -0.601 58.424 59.018 0.012 0.000 1.450 37 C CB -1.019 26.765 27.740 0.073 0.000 2.123 37 C HN 0.983 nan 8.230 nan 0.000 0.454 38 L N 2.942 124.078 121.223 -0.145 0.000 1.976 38 L HA 0.013 4.352 4.340 -0.001 0.000 0.209 38 L C 1.480 178.268 176.870 -0.136 0.000 1.071 38 L CA 1.522 56.277 54.840 -0.143 0.000 0.746 38 L CB -0.413 41.533 42.059 -0.187 0.000 0.890 38 L HN 0.704 nan 8.230 nan 0.000 0.432 39 E N -0.889 119.201 120.200 -0.184 0.000 2.390 39 E HA 0.256 4.606 4.350 -0.001 0.000 0.249 39 E C -0.667 175.858 176.600 -0.126 0.000 0.981 39 E CA -0.599 55.714 56.400 -0.145 0.000 0.860 39 E CB 1.571 31.172 29.700 -0.166 0.000 1.278 39 E HN -0.035 nan 8.360 nan 0.000 0.416 40 S N 0.144 115.792 115.700 -0.087 0.000 2.601 40 S HA 0.392 4.861 4.470 -0.001 0.000 0.271 40 S C -0.620 173.944 174.600 -0.061 0.000 1.305 40 S CA -0.491 57.679 58.200 -0.050 0.000 1.022 40 S CB 0.179 63.366 63.200 -0.022 0.000 0.940 40 S HN 0.297 nan 8.310 nan 0.000 0.525 41 L N 4.269 125.482 121.223 -0.017 0.000 2.354 41 L HA 0.498 4.838 4.340 -0.001 0.000 0.269 41 L C 1.062 178.003 176.870 0.118 0.000 1.005 41 L CA -0.833 54.018 54.840 0.018 0.000 0.819 41 L CB 1.883 43.941 42.059 -0.001 0.000 1.311 41 L HN 0.747 nan 8.230 nan 0.000 0.423 42 K N 0.440 120.930 120.400 0.150 0.000 2.007 42 K HA 0.029 4.348 4.320 -0.001 0.000 0.206 42 K C 0.447 177.252 176.600 0.340 0.000 1.047 42 K CA 1.031 57.423 56.287 0.176 0.000 0.937 42 K CB -0.012 32.529 32.500 0.068 0.000 0.718 42 K HN 0.561 nan 8.250 nan 0.000 0.438 43 H N 0.455 119.654 119.070 0.215 0.000 2.490 43 H HA 0.122 4.677 4.556 -0.001 0.000 0.354 43 H C -0.501 174.935 175.328 0.180 0.000 1.365 43 H CA -1.248 54.850 56.048 0.083 0.000 1.413 43 H CB 0.818 30.440 29.762 -0.234 0.000 1.631 43 H HN -0.010 nan 8.280 nan 0.000 0.607 44 D N 0.424 120.934 120.400 0.184 0.000 2.294 44 D HA 0.224 4.863 4.640 -0.001 0.000 0.250 44 D C -0.171 176.203 176.300 0.123 0.000 1.058 44 D CA -0.434 53.643 54.000 0.128 0.000 0.950 44 D CB 1.009 41.831 40.800 0.037 0.000 1.158 44 D HN 0.172 nan 8.370 nan 0.000 0.453 45 L N 0.846 122.111 121.223 0.071 0.000 2.375 45 L HA 0.320 4.659 4.340 -0.001 0.000 0.271 45 L C 0.590 177.318 176.870 -0.237 0.000 1.107 45 L CA -0.276 54.522 54.840 -0.070 0.000 0.806 45 L CB 0.732 42.663 42.059 -0.213 0.000 1.146 45 L HN 0.308 nan 8.230 nan 0.000 0.447 46 E N 1.877 121.853 120.200 -0.373 0.000 2.199 46 E HA 0.312 4.662 4.350 -0.001 0.000 0.265 46 E C -1.816 174.466 176.600 -0.531 0.000 0.882 46 E CA -0.649 55.562 56.400 -0.315 0.000 0.759 46 E CB 1.268 30.859 29.700 -0.181 0.000 1.148 46 E HN 0.346 nan 8.360 nan 0.000 0.412 47 W N 3.668 124.797 121.300 -0.286 0.000 2.639 47 W HA 0.456 5.115 4.660 -0.002 0.000 0.347 47 W C -0.211 176.176 176.519 -0.221 0.000 1.067 47 W CA -0.562 56.551 57.345 -0.387 0.000 1.218 47 W CB 1.280 30.253 29.460 -0.811 0.000 1.393 47 W HN 0.346 nan 8.180 nan 0.000 0.557 48 K N 1.137 121.665 120.400 0.213 0.000 2.562 48 K HA 0.717 5.037 4.320 -0.001 0.000 0.267 48 K C -2.321 174.496 176.600 0.361 0.000 0.938 48 K CA -0.995 55.495 56.287 0.339 0.000 0.840 48 K CB 1.807 34.387 32.500 0.132 0.000 1.390 48 K HN 0.467 nan 8.250 nan 0.000 0.428 49 L N 1.116 122.513 121.223 0.289 0.000 2.334 49 L HA 0.627 4.966 4.340 -0.001 0.000 0.276 49 L C -1.257 175.614 176.870 0.003 0.000 1.014 49 L CA 0.278 55.152 54.840 0.057 0.000 0.815 49 L CB 2.375 44.343 42.059 -0.151 0.000 1.268 49 L HN 0.862 nan 8.230 nan 0.000 0.428 50 T N 3.285 117.823 114.554 -0.027 0.000 2.921 50 T HA 0.274 4.623 4.350 -0.001 0.000 0.297 50 T C -1.492 173.220 174.700 0.020 0.000 1.013 50 T CA -0.214 61.888 62.100 0.003 0.000 0.990 50 T CB 0.758 69.626 68.868 0.001 0.000 1.023 50 T HN 0.369 nan 8.240 nan 0.000 0.447 51 Y N 3.470 123.733 120.300 -0.061 0.000 2.336 51 Y HA 0.554 5.103 4.550 -0.001 0.000 0.335 51 Y C -0.657 175.257 175.900 0.022 0.000 1.046 51 Y CA -0.199 57.889 58.100 -0.019 0.000 1.198 51 Y CB 0.574 39.032 38.460 -0.002 0.000 1.182 51 Y HN 0.378 nan 8.280 nan 0.000 0.502 52 V N 5.379 125.172 119.914 -0.202 0.000 2.531 52 V HA 0.818 4.937 4.120 -0.001 0.000 0.301 52 V C -0.132 175.871 176.094 -0.152 0.000 1.034 52 V CA -0.386 61.881 62.300 -0.056 0.000 0.865 52 V CB 1.497 33.293 31.823 -0.045 0.000 0.995 52 V HN 0.963 nan 8.190 nan 0.000 0.424 53 G N 2.192 111.022 108.800 0.051 0.000 2.761 53 G HA2 0.519 4.478 3.960 -0.001 0.000 0.296 53 G HA3 0.519 4.478 3.960 -0.001 0.000 0.296 53 G C -0.438 174.534 174.900 0.120 0.000 1.416 53 G CA -0.140 44.995 45.100 0.058 0.000 1.105 53 G HN 0.928 nan 8.290 nan 0.000 0.565 54 S N 0.762 116.505 115.700 0.072 0.000 2.542 54 S HA 0.521 4.990 4.470 -0.001 0.000 0.287 54 S C 0.674 175.308 174.600 0.056 0.000 1.315 54 S CA 0.645 58.870 58.200 0.043 0.000 1.037 54 S CB 0.918 64.140 63.200 0.036 0.000 0.822 54 S HN 2.302 nan 8.310 nan 0.000 0.513 55 S N 0.701 116.410 115.700 0.016 0.000 2.627 55 S HA 0.486 4.956 4.470 -0.001 0.000 0.268 55 S C -0.487 174.108 174.600 -0.008 0.000 1.130 55 S CA -0.987 57.230 58.200 0.028 0.000 0.819 55 S CB 0.942 64.182 63.200 0.067 0.000 1.100 55 S HN 1.123 nan 8.310 nan 0.000 0.465 56 R N 0.093 120.597 120.500 0.007 0.000 2.609 56 R HA 0.711 5.051 4.340 -0.001 0.000 0.326 56 R C 0.540 176.842 176.300 0.004 0.000 1.090 56 R CA 0.146 56.244 56.100 -0.003 0.000 1.072 56 R CB 0.108 30.412 30.300 0.006 0.000 1.330 56 R HN 0.697 nan 8.270 nan 0.000 0.572 57 S N -0.503 115.203 115.700 0.009 0.000 6.368 57 S HA 0.124 4.593 4.470 -0.001 0.000 0.099 57 S C -1.328 173.322 174.600 0.084 0.000 1.212 57 S CA -0.327 57.894 58.200 0.035 0.000 1.376 57 S CB -0.060 63.163 63.200 0.039 0.000 1.894 57 S HN 0.245 nan 8.310 nan 0.000 0.547 58 L N 1.743 123.033 121.223 0.110 0.000 2.528 58 L HA 0.637 4.977 4.340 -0.001 0.000 0.267 58 L C -1.103 175.880 176.870 0.188 0.000 0.961 58 L CA 0.180 55.127 54.840 0.178 0.000 0.866 58 L CB 1.984 44.111 42.059 0.114 0.000 1.248 58 L HN 0.572 nan 8.230 nan 0.000 0.404 59 D N 0.200 120.785 120.400 0.309 0.000 1.861 59 D HA -0.017 4.622 4.640 -0.001 0.000 0.637 59 D C 0.053 176.596 176.300 0.404 0.000 0.769 59 D CA 0.181 54.354 54.000 0.289 0.000 1.136 59 D CB 0.396 41.352 40.800 0.261 0.000 1.415 59 D HN 0.662 nan 8.370 nan 0.000 0.465 60 H N 0.554 119.721 119.070 0.161 0.000 2.437 60 H HA 0.377 4.933 4.556 -0.001 0.000 0.338 60 H C 0.077 175.476 175.328 0.117 0.000 1.495 60 H CA 0.765 56.898 56.048 0.143 0.000 1.453 60 H CB -0.183 29.627 29.762 0.081 0.000 1.707 60 H HN -0.126 nan 8.280 nan 0.000 0.655 61 D N -1.274 119.038 120.400 -0.146 0.000 2.903 61 D HA -0.241 4.398 4.640 -0.001 0.000 0.228 61 D C 0.069 176.302 176.300 -0.111 0.000 1.178 61 D CA 1.189 55.067 54.000 -0.203 0.000 0.740 61 D CB -1.009 39.546 40.800 -0.408 0.000 1.077 61 D HN 0.691 nan 8.370 nan 0.000 0.419 62 Q N 0.808 120.610 119.800 0.004 0.000 2.369 62 Q HA 0.119 4.459 4.340 -0.001 0.000 0.247 62 Q C -0.035 175.986 176.000 0.035 0.000 1.083 62 Q CA -0.113 55.703 55.803 0.023 0.000 0.905 62 Q CB 0.477 29.248 28.738 0.056 0.000 1.305 62 Q HN 0.172 nan 8.270 nan 0.000 0.465 63 E N 4.321 124.523 120.200 0.002 0.000 2.299 63 E HA -0.021 4.328 4.350 -0.001 0.000 0.272 63 E C 0.210 176.817 176.600 0.013 0.000 1.043 63 E CA -0.101 56.306 56.400 0.011 0.000 0.895 63 E CB 0.606 30.309 29.700 0.006 0.000 1.011 63 E HN 0.800 nan 8.360 nan 0.000 0.432 64 L N 3.226 124.454 121.223 0.008 0.000 2.162 64 L HA 0.154 4.494 4.340 -0.001 0.000 0.205 64 L C 0.606 177.491 176.870 0.025 0.000 1.086 64 L CA 0.535 55.367 54.840 -0.014 0.000 0.778 64 L CB -0.007 41.992 42.059 -0.099 0.000 0.928 64 L HN 0.607 nan 8.230 nan 0.000 0.446 65 D N -2.598 117.848 120.400 0.076 0.000 2.798 65 D HA 0.309 4.949 4.640 -0.001 0.000 0.265 65 D C -1.485 174.959 176.300 0.240 0.000 1.223 65 D CA -0.201 53.886 54.000 0.145 0.000 0.743 65 D CB 1.557 42.454 40.800 0.161 0.000 1.276 65 D HN -0.164 nan 8.370 nan 0.000 0.421 66 S N 0.772 116.611 115.700 0.231 0.000 2.556 66 S HA 0.873 5.343 4.470 -0.001 0.000 0.271 66 S C -1.764 172.954 174.600 0.196 0.000 1.135 66 S CA -0.632 57.691 58.200 0.206 0.000 0.858 66 S CB 0.850 64.112 63.200 0.102 0.000 1.114 66 S HN 0.528 nan 8.310 nan 0.000 0.468 67 I N 2.970 123.628 120.570 0.147 0.000 2.787 67 I HA 0.467 4.636 4.170 -0.001 0.000 0.294 67 I C -2.094 174.070 176.117 0.080 0.000 1.365 67 I CA -0.879 60.503 61.300 0.137 0.000 1.029 67 I CB 1.523 39.658 38.000 0.225 0.000 1.313 67 I HN 0.651 nan 8.210 nan 0.000 0.431 68 L N 7.482 128.741 121.223 0.059 0.000 2.280 68 L HA 0.481 4.820 4.340 -0.001 0.000 0.287 68 L C -0.721 176.165 176.870 0.026 0.000 1.023 68 L CA -0.829 54.021 54.840 0.018 0.000 0.819 68 L CB 1.662 43.719 42.059 -0.004 0.000 1.212 68 L HN 0.310 nan 8.230 nan 0.000 0.420 69 V N 4.243 124.154 119.914 -0.005 0.000 2.408 69 V HA 0.247 4.367 4.120 -0.001 0.000 0.267 69 V C 1.318 177.433 176.094 0.035 0.000 1.047 69 V CA -0.087 62.195 62.300 -0.031 0.000 0.937 69 V CB 0.694 32.395 31.823 -0.203 0.000 0.999 69 V HN 0.971 nan 8.190 nan 0.000 0.472 70 G N 8.192 117.027 108.800 0.058 0.000 2.844 70 G HA2 -0.161 3.799 3.960 -0.001 0.000 0.438 70 G HA3 -0.161 3.799 3.960 -0.001 0.000 0.438 70 G C -2.186 172.765 174.900 0.086 0.000 0.963 70 G CA 0.255 45.397 45.100 0.070 0.000 0.981 70 G HN 0.635 nan 8.290 nan 0.000 0.951 71 P HA 0.407 nan 4.420 nan 0.000 0.297 71 P C -0.599 176.769 177.300 0.114 0.000 1.331 71 P CA -0.539 62.619 63.100 0.096 0.000 0.803 71 P CB 1.655 33.401 31.700 0.077 0.000 0.929 72 V N 6.632 126.623 119.914 0.129 0.000 2.372 72 V HA 0.190 4.309 4.120 -0.001 0.000 0.261 72 V C -1.897 174.265 176.094 0.113 0.000 1.055 72 V CA -1.575 60.823 62.300 0.162 0.000 0.930 72 V CB 0.077 32.016 31.823 0.192 0.000 1.031 72 V HN 0.507 nan 8.190 nan 0.000 0.479 73 P HA 0.096 nan 4.420 nan 0.000 0.268 73 P C -0.115 177.205 177.300 0.034 0.000 1.204 73 P CA -0.059 63.072 63.100 0.051 0.000 0.768 73 P CB 0.520 32.243 31.700 0.038 0.000 0.842 74 V N 3.522 123.442 119.914 0.010 0.000 2.585 74 V HA 0.437 4.556 4.120 -0.001 0.000 0.296 74 V C 1.121 177.204 176.094 -0.019 0.000 1.035 74 V CA 1.793 64.087 62.300 -0.011 0.000 1.084 74 V CB -0.184 31.624 31.823 -0.025 0.000 0.953 74 V HN 1.067 nan 8.190 nan 0.000 0.483 75 G N 4.029 112.814 108.800 -0.026 0.000 2.280 75 G HA2 -0.024 3.936 3.960 -0.001 0.000 0.277 75 G HA3 -0.024 3.936 3.960 -0.001 0.000 0.277 75 G C -0.978 173.886 174.900 -0.061 0.000 1.288 75 G CA -0.421 44.656 45.100 -0.038 0.000 1.075 75 G HN 0.775 nan 8.290 nan 0.000 0.480 76 V N 3.002 122.868 119.914 -0.080 0.000 2.334 76 V HA 0.421 4.540 4.120 -0.001 0.000 0.267 76 V C -0.003 175.968 176.094 -0.204 0.000 1.040 76 V CA -0.841 61.383 62.300 -0.127 0.000 0.866 76 V CB 0.621 32.398 31.823 -0.077 0.000 1.019 76 V HN 0.587 nan 8.190 nan 0.000 0.468 77 N N 4.267 122.712 118.700 -0.425 0.000 2.518 77 N HA 0.592 5.332 4.740 -0.001 0.000 0.284 77 N C -0.647 174.557 175.510 -0.511 0.000 1.230 77 N CA -0.787 51.967 53.050 -0.494 0.000 0.941 77 N CB 2.189 40.302 38.487 -0.623 0.000 1.219 77 N HN 0.475 nan 8.380 nan 0.000 0.560 78 K N 0.493 120.749 120.400 -0.240 0.000 2.535 78 K HA 0.388 4.707 4.320 -0.001 0.000 0.250 78 K C -1.885 174.796 176.600 0.135 0.000 0.948 78 K CA -0.456 55.797 56.287 -0.056 0.000 0.796 78 K CB 1.774 34.257 32.500 -0.029 0.000 1.216 78 K HN 0.482 nan 8.250 nan 0.000 0.432 79 F N 3.439 123.409 119.950 0.034 0.000 2.561 79 F HA 0.404 4.930 4.527 -0.002 0.000 0.313 79 F C -1.355 174.425 175.800 -0.033 0.000 1.126 79 F CA -0.822 57.188 58.000 0.017 0.000 0.918 79 F CB 1.268 40.294 39.000 0.043 0.000 1.199 79 F HN 0.121 nan 8.300 nan 0.000 0.444 80 V N 7.262 126.727 119.914 -0.748 0.000 2.368 80 V HA 0.175 4.294 4.120 -0.001 0.000 0.266 80 V C -0.425 175.168 176.094 -0.835 0.000 1.045 80 V CA -0.454 61.505 62.300 -0.568 0.000 0.899 80 V CB 0.673 32.315 31.823 -0.301 0.000 1.006 80 V HN 0.584 nan 8.190 nan 0.000 0.470 81 F N 4.722 124.325 119.950 -0.577 0.000 2.420 81 F HA 0.526 5.052 4.527 -0.001 0.000 0.352 81 F C 0.469 176.259 175.800 -0.017 0.000 1.108 81 F CA -0.721 57.134 58.000 -0.242 0.000 1.162 81 F CB 1.460 40.513 39.000 0.088 0.000 1.118 81 F HN 0.418 nan 8.300 nan 0.000 0.510 82 S N 5.460 121.317 115.700 0.261 0.000 2.669 82 S HA 0.792 5.262 4.470 -0.001 0.000 0.315 82 S C -0.832 173.745 174.600 -0.039 0.000 1.106 82 S CA -0.466 57.737 58.200 0.005 0.000 1.107 82 S CB 0.109 63.322 63.200 0.022 0.000 0.990 82 S HN 0.911 nan 8.310 nan 0.000 0.471 83 A N 4.452 127.156 122.820 -0.194 0.000 2.288 83 A HA 0.545 4.864 4.320 -0.001 0.000 0.320 83 A C -0.107 177.520 177.584 0.071 0.000 1.217 83 A CA -0.765 51.194 52.037 -0.129 0.000 0.840 83 A CB 0.426 19.212 19.000 -0.356 0.000 1.179 83 A HN 0.814 nan 8.150 nan 0.000 0.504 84 D N 3.105 123.540 120.400 0.059 0.000 2.423 84 D HA 0.199 4.838 4.640 -0.001 0.000 0.238 84 D C -2.242 174.121 176.300 0.106 0.000 1.142 84 D CA -0.038 53.997 54.000 0.059 0.000 0.884 84 D CB 0.549 41.370 40.800 0.035 0.000 1.199 84 D HN 0.257 nan 8.370 nan 0.000 0.438 85 P HA 0.223 nan 4.420 nan 0.000 0.274 85 P C -2.515 174.738 177.300 -0.078 0.000 1.256 85 P CA -1.049 62.057 63.100 0.009 0.000 0.795 85 P CB 0.037 31.619 31.700 -0.197 0.000 1.038 86 P HA 0.144 nan 4.420 nan 0.000 0.277 86 P C -0.533 176.718 177.300 -0.081 0.000 1.240 86 P CA -0.322 62.661 63.100 -0.195 0.000 0.798 86 P CB 0.332 31.777 31.700 -0.424 0.000 0.979 87 S N 0.917 116.595 115.700 -0.038 0.000 2.531 87 S HA 0.310 4.779 4.470 -0.001 0.000 0.279 87 S C 1.310 175.945 174.600 0.057 0.000 1.305 87 S CA -0.126 58.085 58.200 0.017 0.000 1.058 87 S CB 0.720 63.924 63.200 0.006 0.000 0.899 87 S HN 0.505 nan 8.310 nan 0.000 0.493 88 A N 2.423 125.308 122.820 0.107 0.000 2.131 88 A HA -0.087 4.233 4.320 -0.001 0.000 0.220 88 A C 1.985 179.594 177.584 0.043 0.000 1.158 88 A CA 1.070 53.165 52.037 0.097 0.000 0.665 88 A CB -0.605 18.437 19.000 0.071 0.000 0.795 88 A HN 0.849 nan 8.150 nan 0.000 0.460 89 E N -0.562 119.657 120.200 0.033 0.000 2.396 89 E HA -0.084 4.266 4.350 -0.001 0.000 0.200 89 E C 0.264 176.875 176.600 0.019 0.000 1.023 89 E CA 0.766 57.180 56.400 0.022 0.000 0.857 89 E CB -0.152 29.558 29.700 0.017 0.000 0.775 89 E HN 0.676 nan 8.360 nan 0.000 0.525 90 L N 1.006 122.238 121.223 0.015 0.000 2.725 90 L HA 0.412 4.751 4.340 -0.001 0.000 0.270 90 L C -0.214 176.664 176.870 0.013 0.000 1.422 90 L CA -0.300 54.549 54.840 0.014 0.000 0.770 90 L CB 0.275 42.334 42.059 0.001 0.000 1.081 90 L HN -0.089 nan 8.230 nan 0.000 0.527 91 I N -3.000 117.589 120.570 0.031 0.000 2.692 91 I HA 0.621 4.790 4.170 -0.001 0.000 0.293 91 I C -2.686 173.457 176.117 0.043 0.000 1.200 91 I CA -2.296 59.035 61.300 0.052 0.000 1.036 91 I CB 2.258 40.286 38.000 0.046 0.000 1.258 91 I HN -0.082 nan 8.210 nan 0.000 0.421 92 P HA -0.110 nan 4.420 nan 0.000 0.262 92 P C 0.482 177.795 177.300 0.021 0.000 1.151 92 P CA 0.693 63.819 63.100 0.044 0.000 0.757 92 P CB 0.746 32.477 31.700 0.051 0.000 0.754 93 A N 3.066 125.900 122.820 0.024 0.000 1.874 93 A HA -0.081 4.239 4.320 -0.001 0.000 0.214 93 A C 1.724 179.323 177.584 0.025 0.000 1.189 93 A CA 1.485 53.534 52.037 0.020 0.000 0.615 93 A CB -0.768 18.245 19.000 0.021 0.000 0.830 93 A HN 0.503 nan 8.150 nan 0.000 0.443 94 S N 0.315 116.031 115.700 0.027 0.000 2.710 94 S HA 0.123 4.593 4.470 -0.001 0.000 0.224 94 S C 0.493 175.114 174.600 0.034 0.000 0.948 94 S CA -0.209 58.010 58.200 0.032 0.000 0.949 94 S CB -0.383 62.833 63.200 0.027 0.000 0.778 94 S HN 0.696 nan 8.310 nan 0.000 0.498 95 E N 1.335 121.550 120.200 0.026 0.000 2.508 95 E HA -0.036 4.313 4.350 -0.001 0.000 0.266 95 E C 0.026 176.633 176.600 0.011 0.000 1.010 95 E CA 0.403 56.812 56.400 0.015 0.000 0.955 95 E CB 0.286 29.979 29.700 -0.012 0.000 0.946 95 E HN 0.212 nan 8.360 nan 0.000 0.454 96 L N 3.967 125.192 121.223 0.003 0.000 3.722 96 L HA 0.128 4.467 4.340 -0.001 0.000 0.383 96 L C -1.273 175.597 176.870 -0.000 0.000 1.308 96 L CA -0.014 54.825 54.840 -0.002 0.000 1.117 96 L CB 0.355 42.434 42.059 0.035 0.000 1.361 96 L HN 0.333 nan 8.230 nan 0.000 0.591 97 V N 0.982 120.902 119.914 0.010 0.000 2.180 97 V HA 0.096 4.216 4.120 -0.001 0.000 0.238 97 V C 1.794 177.908 176.094 0.034 0.000 1.337 97 V CA 0.975 63.297 62.300 0.038 0.000 1.338 97 V CB -0.584 31.286 31.823 0.079 0.000 1.431 97 V HN 0.500 nan 8.190 nan 0.000 0.498 98 S N 2.345 118.055 115.700 0.017 0.000 2.419 98 S HA -0.035 4.435 4.470 -0.001 0.000 0.233 98 S C 0.777 175.401 174.600 0.040 0.000 1.016 98 S CA 0.788 58.998 58.200 0.015 0.000 0.974 98 S CB 0.106 63.311 63.200 0.007 0.000 0.786 98 S HN 0.542 nan 8.310 nan 0.000 0.492 99 V N 2.328 122.270 119.914 0.047 0.000 2.444 99 V HA 0.543 4.663 4.120 -0.001 0.000 0.294 99 V C 0.124 176.269 176.094 0.086 0.000 1.022 99 V CA -0.571 61.770 62.300 0.069 0.000 0.850 99 V CB 1.505 33.351 31.823 0.039 0.000 0.992 99 V HN 0.428 nan 8.190 nan 0.000 0.426 100 T N 1.948 116.551 114.554 0.082 0.000 2.742 100 T HA 0.860 5.210 4.350 -0.001 0.000 0.282 100 T C -0.965 173.728 174.700 -0.012 0.000 1.025 100 T CA -0.809 61.283 62.100 -0.013 0.000 1.020 100 T CB 2.095 70.857 68.868 -0.177 0.000 1.317 100 T HN 0.289 nan 8.240 nan 0.000 0.538 101 V N 1.092 120.912 119.914 -0.157 0.000 2.876 101 V HA 0.672 4.791 4.120 -0.001 0.000 0.312 101 V C -0.666 175.311 176.094 -0.196 0.000 1.085 101 V CA -1.066 61.140 62.300 -0.156 0.000 0.945 101 V CB 1.703 33.410 31.823 -0.193 0.000 1.017 101 V HN 1.018 nan 8.190 nan 0.000 0.428 102 I N 2.214 122.729 120.570 -0.093 0.000 2.509 102 I HA 0.706 4.875 4.170 -0.001 0.000 0.293 102 I C -1.179 174.920 176.117 -0.030 0.000 1.020 102 I CA -0.736 60.528 61.300 -0.060 0.000 1.088 102 I CB 1.888 39.886 38.000 -0.004 0.000 1.267 102 I HN 0.342 nan 8.210 nan 0.000 0.430 103 L N 6.643 127.835 121.223 -0.051 0.000 2.316 103 L HA 0.520 4.859 4.340 -0.001 0.000 0.280 103 L C -0.639 176.207 176.870 -0.040 0.000 1.006 103 L CA -0.504 54.303 54.840 -0.056 0.000 0.836 103 L CB 1.825 43.850 42.059 -0.056 0.000 1.221 103 L HN 0.612 nan 8.230 nan 0.000 0.418 104 L N 4.198 125.393 121.223 -0.047 0.000 2.265 104 L HA 0.583 4.923 4.340 -0.001 0.000 0.288 104 L C 0.064 176.939 176.870 0.008 0.000 1.058 104 L CA 0.146 54.980 54.840 -0.011 0.000 0.809 104 L CB 1.143 43.135 42.059 -0.113 0.000 1.179 104 L HN 0.778 nan 8.230 nan 0.000 0.429 105 S N 4.227 119.942 115.700 0.025 0.000 2.569 105 S HA 0.549 5.018 4.470 -0.001 0.000 0.280 105 S C -0.910 173.544 174.600 -0.243 0.000 1.111 105 S CA -0.853 57.285 58.200 -0.104 0.000 0.887 105 S CB 1.604 64.742 63.200 -0.105 0.000 1.095 105 S HN 0.747 nan 8.310 nan 0.000 0.476 106 C N 1.973 120.925 119.300 -0.580 0.000 2.493 106 C HA 0.919 5.378 4.460 -0.001 0.000 0.326 106 C C 0.087 174.552 174.990 -0.875 0.000 1.200 106 C CA 0.111 58.555 59.018 -0.957 0.000 1.739 106 C CB 0.984 27.802 27.740 -1.538 0.000 2.300 106 C HN 1.033 nan 8.230 nan 0.000 0.500 107 S N 1.906 117.335 115.700 -0.453 0.000 2.704 107 S HA 0.744 5.213 4.470 -0.001 0.000 0.296 107 S C -1.871 172.830 174.600 0.167 0.000 1.138 107 S CA -0.339 57.796 58.200 -0.108 0.000 0.875 107 S CB 1.637 64.748 63.200 -0.148 0.000 1.151 107 S HN 0.756 nan 8.310 nan 0.000 0.500 108 Y N 1.309 121.600 120.300 -0.016 0.000 2.396 108 Y HA 0.366 4.916 4.550 -0.000 0.000 0.332 108 Y C -0.156 175.684 175.900 -0.101 0.000 1.034 108 Y CA -0.777 57.271 58.100 -0.086 0.000 1.057 108 Y CB 1.197 39.497 38.460 -0.267 0.000 1.220 108 Y HN 0.789 nan 8.280 nan 0.000 0.440 109 D N 4.089 124.069 120.400 -0.701 0.000 2.860 109 D HA -0.214 4.426 4.640 -0.001 0.000 0.229 109 D C 1.108 177.276 176.300 -0.220 0.000 1.169 109 D CA 2.600 56.348 54.000 -0.420 0.000 0.737 109 D CB -1.112 39.418 40.800 -0.450 0.000 1.080 109 D HN 1.518 nan 8.370 nan 0.000 0.424 110 G N -0.978 107.711 108.800 -0.185 0.000 2.213 110 G HA2 -0.339 3.621 3.960 -0.001 0.000 0.236 110 G HA3 -0.339 3.621 3.960 -0.001 0.000 0.236 110 G C 0.341 175.165 174.900 -0.127 0.000 0.991 110 G CA 0.234 45.252 45.100 -0.136 0.000 0.629 110 G HN 0.578 nan 8.290 nan 0.000 0.517 111 R N 1.252 121.676 120.500 -0.127 0.000 2.207 111 R HA 0.463 4.802 4.340 -0.001 0.000 0.334 111 R C 0.207 176.453 176.300 -0.091 0.000 1.013 111 R CA -0.467 55.555 56.100 -0.130 0.000 0.858 111 R CB 1.284 31.491 30.300 -0.155 0.000 1.094 111 R HN 0.506 nan 8.270 nan 0.000 0.457 112 E N 3.357 123.478 120.200 -0.132 0.000 2.360 112 E HA -0.035 4.315 4.350 -0.001 0.000 0.269 112 E C -0.309 176.301 176.600 0.016 0.000 1.022 112 E CA -0.143 56.177 56.400 -0.132 0.000 0.887 112 E CB 0.468 30.038 29.700 -0.216 0.000 0.990 112 E HN 0.641 nan 8.360 nan 0.000 0.426 113 F N 2.984 122.924 119.950 -0.016 0.000 2.798 113 F HA 0.446 4.972 4.527 -0.001 0.000 0.328 113 F C -0.685 175.205 175.800 0.151 0.000 1.098 113 F CA -0.556 57.494 58.000 0.083 0.000 1.172 113 F CB 0.693 39.629 39.000 -0.108 0.000 1.072 113 F HN 0.238 nan 8.300 nan 0.000 0.555 114 V N 1.169 120.870 119.914 -0.354 0.000 3.147 114 V HA 0.614 4.734 4.120 -0.001 0.000 0.299 114 V C -1.711 174.258 176.094 -0.209 0.000 1.302 114 V CA -0.658 61.459 62.300 -0.304 0.000 1.015 114 V CB 2.432 34.018 31.823 -0.395 0.000 1.086 114 V HN 0.361 nan 8.190 nan 0.000 0.437 115 R N 3.608 124.012 120.500 -0.160 0.000 2.535 115 R HA 0.677 5.017 4.340 -0.001 0.000 0.274 115 R C -2.415 173.802 176.300 -0.139 0.000 1.090 115 R CA -0.361 55.682 56.100 -0.096 0.000 0.930 115 R CB 2.249 32.566 30.300 0.029 0.000 1.223 115 R HN 0.573 nan 8.270 nan 0.000 0.441 116 V N 2.960 122.788 119.914 -0.143 0.000 2.357 116 V HA 0.508 4.628 4.120 -0.001 0.000 0.284 116 V C 0.569 176.473 176.094 -0.316 0.000 1.018 116 V CA -0.693 61.462 62.300 -0.242 0.000 0.841 116 V CB 1.557 33.243 31.823 -0.228 0.000 0.991 116 V HN 0.852 nan 8.190 nan 0.000 0.437 117 G N 3.670 112.253 108.800 -0.362 0.000 2.325 117 G HA2 0.562 4.521 3.960 -0.001 0.000 0.298 117 G HA3 0.562 4.521 3.960 -0.001 0.000 0.298 117 G C -1.432 173.200 174.900 -0.447 0.000 1.134 117 G CA -0.128 44.771 45.100 -0.334 0.000 0.876 117 G HN 0.469 nan 8.290 nan 0.000 0.452 118 Y N 0.807 121.009 120.300 -0.164 0.000 2.391 118 Y HA 0.402 4.951 4.550 -0.002 0.000 0.341 118 Y C -0.585 175.226 175.900 -0.150 0.000 0.965 118 Y CA -1.066 56.975 58.100 -0.097 0.000 1.067 118 Y CB 1.898 40.367 38.460 0.016 0.000 1.199 118 Y HN 0.523 nan 8.280 nan 0.000 0.450 119 Y N 1.840 122.271 120.300 0.218 0.000 2.299 119 Y HA 0.556 5.105 4.550 -0.001 0.000 0.326 119 Y C -0.063 175.901 175.900 0.107 0.000 1.164 119 Y CA -0.696 57.472 58.100 0.113 0.000 1.234 119 Y CB 1.090 39.600 38.460 0.083 0.000 1.219 119 Y HN 0.246 nan 8.280 nan 0.000 0.497 120 V N 3.426 123.488 119.914 0.247 0.000 2.769 120 V HA 0.392 4.512 4.120 -0.001 0.000 0.312 120 V C -0.572 175.601 176.094 0.132 0.000 1.061 120 V CA -1.263 61.134 62.300 0.161 0.000 0.931 120 V CB 2.065 33.969 31.823 0.134 0.000 1.010 120 V HN 0.682 nan 8.190 nan 0.000 0.433 121 N N 3.132 121.892 118.700 0.100 0.000 2.407 121 N HA 0.433 5.172 4.740 -0.001 0.000 0.277 121 N C -1.513 174.035 175.510 0.064 0.000 0.995 121 N CA -0.376 52.716 53.050 0.069 0.000 0.903 121 N CB 1.567 40.084 38.487 0.050 0.000 1.218 121 N HN 0.740 nan 8.380 nan 0.000 0.487 122 N N 1.872 120.602 118.700 0.050 0.000 2.314 122 N HA 0.338 5.077 4.740 -0.001 0.000 0.294 122 N C -1.016 174.474 175.510 -0.033 0.000 1.029 122 N CA -0.403 52.663 53.050 0.027 0.000 0.845 122 N CB 2.311 40.826 38.487 0.046 0.000 1.321 122 N HN 0.589 nan 8.380 nan 0.000 0.481 123 E N 0.672 120.843 120.200 -0.049 0.000 2.352 123 E HA 0.252 4.601 4.350 -0.001 0.000 0.280 123 E C -1.278 175.305 176.600 -0.028 0.000 0.930 123 E CA -0.686 55.684 56.400 -0.050 0.000 0.765 123 E CB 0.853 30.562 29.700 0.016 0.000 1.219 123 E HN 0.240 nan 8.360 nan 0.000 0.434 124 Y N 1.638 121.952 120.300 0.022 0.000 2.652 124 Y HA -0.028 4.522 4.550 -0.001 0.000 0.344 124 Y C 1.266 177.185 175.900 0.031 0.000 1.254 124 Y CA 0.877 58.995 58.100 0.030 0.000 1.480 124 Y CB 0.523 38.984 38.460 0.002 0.000 1.345 124 Y HN 0.659 nan 8.280 nan 0.000 0.617 125 D N -0.514 120.036 120.400 0.250 0.000 2.460 125 D HA 0.099 4.739 4.640 -0.001 0.000 0.229 125 D C -0.508 175.844 176.300 0.087 0.000 1.170 125 D CA 0.099 54.186 54.000 0.146 0.000 0.827 125 D CB -0.017 40.875 40.800 0.152 0.000 0.973 125 D HN 0.200 nan 8.370 nan 0.000 0.496 126 E N 0.289 120.521 120.200 0.054 0.000 2.278 126 E HA 0.160 4.510 4.350 -0.001 0.000 0.272 126 E C 0.450 177.039 176.600 -0.018 0.000 0.890 126 E CA -0.460 55.931 56.400 -0.014 0.000 0.770 126 E CB 1.850 31.490 29.700 -0.099 0.000 1.212 126 E HN -0.012 nan 8.360 nan 0.000 0.415 127 E N 1.736 121.927 120.200 -0.014 0.000 2.072 127 E HA -0.323 4.027 4.350 -0.001 0.000 0.218 127 E C 1.512 178.097 176.600 -0.025 0.000 1.051 127 E CA 2.380 58.773 56.400 -0.013 0.000 0.880 127 E CB 0.141 29.832 29.700 -0.014 0.000 0.783 127 E HN 0.570 nan 8.360 nan 0.000 0.473 128 E N 1.217 121.390 120.200 -0.045 0.000 2.106 128 E HA -0.194 4.155 4.350 -0.001 0.000 0.192 128 E C 2.002 178.557 176.600 -0.075 0.000 0.984 128 E CA 0.909 57.276 56.400 -0.054 0.000 0.806 128 E CB -0.407 29.256 29.700 -0.062 0.000 0.750 128 E HN 0.282 nan 8.360 nan 0.000 0.458 129 L N 0.966 122.120 121.223 -0.116 0.000 2.622 129 L HA 0.088 4.428 4.340 -0.001 0.000 0.233 129 L C 1.895 178.719 176.870 -0.077 0.000 1.156 129 L CA 1.023 55.750 54.840 -0.189 0.000 0.866 129 L CB -0.524 41.326 42.059 -0.347 0.000 0.980 129 L HN 0.066 nan 8.230 nan 0.000 0.448 130 R N -1.396 119.096 120.500 -0.012 0.000 2.543 130 R HA 0.099 4.439 4.340 -0.001 0.000 0.323 130 R C 1.173 177.486 176.300 0.021 0.000 1.002 130 R CA 0.301 56.428 56.100 0.045 0.000 1.106 130 R CB 0.488 30.819 30.300 0.052 0.000 1.280 130 R HN 0.306 nan 8.270 nan 0.000 0.549 131 E N -0.465 119.732 120.200 -0.005 0.000 2.535 131 E HA 0.140 4.489 4.350 -0.001 0.000 0.216 131 E C -0.731 175.860 176.600 -0.015 0.000 0.845 131 E CA 0.203 56.599 56.400 -0.007 0.000 1.306 131 E CB 0.816 30.508 29.700 -0.014 0.000 1.291 131 E HN 0.148 nan 8.360 nan 0.000 0.635 132 N N 1.588 120.269 118.700 -0.032 0.000 2.666 132 N HA 0.231 4.971 4.740 -0.001 0.000 0.253 132 N C -2.756 172.715 175.510 -0.065 0.000 1.621 132 N CA -0.800 52.227 53.050 -0.039 0.000 0.785 132 N CB 1.246 39.707 38.487 -0.043 0.000 1.332 132 N HN 0.010 nan 8.380 nan 0.000 0.514 133 P HA 0.070 nan 4.420 nan 0.000 0.273 133 P C -2.056 175.194 177.300 -0.084 0.000 1.237 133 P CA -0.086 62.970 63.100 -0.072 0.000 0.813 133 P CB 0.018 31.749 31.700 0.052 0.000 0.930 134 P HA 0.385 nan 4.420 nan 0.000 0.321 134 P C -0.666 176.634 177.300 0.000 0.000 1.304 134 P CA -0.437 62.624 63.100 -0.066 0.000 0.759 134 P CB 0.611 32.252 31.700 -0.098 0.000 1.385 135 A N -2.659 120.164 122.820 0.004 0.000 2.545 135 A HA 0.547 4.867 4.320 -0.001 0.000 0.263 135 A C 0.545 178.145 177.584 0.026 0.000 1.202 135 A CA 0.206 52.253 52.037 0.017 0.000 0.959 135 A CB -0.563 18.441 19.000 0.007 0.000 1.124 135 A HN 0.495 nan 8.150 nan 0.000 0.543 136 K N 0.515 120.935 120.400 0.033 0.000 2.637 136 K HA 0.598 4.918 4.320 -0.001 0.000 0.248 136 K C -0.237 176.411 176.600 0.080 0.000 0.971 136 K CA -0.063 56.249 56.287 0.041 0.000 0.858 136 K CB 0.257 32.772 32.500 0.025 0.000 1.170 136 K HN 1.266 nan 8.250 nan 0.000 0.443 137 V N 0.642 120.609 119.914 0.089 0.000 2.441 137 V HA 0.133 4.253 4.120 -0.001 0.000 0.279 137 V C 0.223 176.403 176.094 0.143 0.000 0.990 137 V CA -0.236 62.146 62.300 0.136 0.000 1.116 137 V CB 0.380 32.203 31.823 0.001 0.000 0.977 137 V HN 0.758 nan 8.190 nan 0.000 0.470 138 Q N 4.236 124.225 119.800 0.316 0.000 2.837 138 Q HA 0.216 4.556 4.340 -0.001 0.000 0.235 138 Q C 1.341 177.499 176.000 0.263 0.000 1.348 138 Q CA 0.062 56.042 55.803 0.296 0.000 0.990 138 Q CB 1.013 29.959 28.738 0.345 0.000 1.570 138 Q HN 0.931 nan 8.270 nan 0.000 0.575 139 V N 1.528 121.458 119.914 0.026 0.000 2.252 139 V HA -0.334 3.786 4.120 -0.001 0.000 0.255 139 V C 1.117 177.174 176.094 -0.063 0.000 1.071 139 V CA 2.484 64.693 62.300 -0.151 0.000 1.050 139 V CB -0.561 31.194 31.823 -0.115 0.000 0.654 139 V HN 0.706 nan 8.190 nan 0.000 0.448 140 D N -1.435 118.938 120.400 -0.046 0.000 2.841 140 D HA -0.038 4.601 4.640 -0.001 0.000 0.244 140 D C 0.718 176.821 176.300 -0.327 0.000 1.228 140 D CA 0.351 54.269 54.000 -0.136 0.000 0.872 140 D CB -0.551 40.140 40.800 -0.181 0.000 1.082 140 D HN 0.621 nan 8.370 nan 0.000 0.457 141 H N -0.695 118.446 119.070 0.119 0.000 3.627 141 H HA 0.274 4.829 4.556 -0.001 0.000 0.262 141 H C -0.298 175.137 175.328 0.179 0.000 1.166 141 H CA -0.395 55.769 56.048 0.192 0.000 1.122 141 H CB 0.566 30.501 29.762 0.289 0.000 1.787 141 H HN 0.226 nan 8.280 nan 0.000 0.783 142 I N 1.854 122.479 120.570 0.090 0.000 2.321 142 I HA 0.230 4.399 4.170 -0.001 0.000 0.291 142 I C -0.086 176.061 176.117 0.051 0.000 0.998 142 I CA -0.704 60.556 61.300 -0.068 0.000 1.227 142 I CB 2.215 40.053 38.000 -0.271 0.000 1.368 142 I HN -0.263 nan 8.210 nan 0.000 0.466 143 V N 7.146 127.084 119.914 0.041 0.000 2.313 143 V HA 0.329 4.449 4.120 -0.001 0.000 0.278 143 V C 0.294 176.419 176.094 0.052 0.000 1.017 143 V CA -0.741 61.590 62.300 0.051 0.000 0.823 143 V CB 1.262 33.108 31.823 0.039 0.000 1.010 143 V HN 0.772 nan 8.190 nan 0.000 0.443 144 R N 3.303 123.845 120.500 0.069 0.000 2.615 144 R HA 0.408 4.748 4.340 -0.001 0.000 0.270 144 R C -0.158 176.156 176.300 0.023 0.000 1.081 144 R CA -0.476 55.667 56.100 0.071 0.000 1.154 144 R CB 0.888 31.240 30.300 0.086 0.000 1.063 144 R HN 0.647 nan 8.270 nan 0.000 0.519 145 N N 2.995 121.717 118.700 0.036 0.000 2.607 145 N HA 0.177 4.917 4.740 -0.001 0.000 0.271 145 N C -1.021 174.510 175.510 0.034 0.000 1.142 145 N CA -0.484 52.577 53.050 0.018 0.000 0.810 145 N CB 0.985 39.485 38.487 0.022 0.000 1.306 145 N HN 0.571 nan 8.380 nan 0.000 0.536 146 I N 2.941 123.515 120.570 0.008 0.000 2.598 146 I HA -0.040 4.130 4.170 -0.001 0.000 0.284 146 I C 0.641 176.766 176.117 0.013 0.000 1.140 146 I CA -0.265 61.038 61.300 0.005 0.000 1.420 146 I CB 0.668 38.616 38.000 -0.087 0.000 1.387 146 I HN 0.374 nan 8.210 nan 0.000 0.553 147 L N 7.490 128.772 121.223 0.098 0.000 2.511 147 L HA 0.098 4.438 4.340 -0.001 0.000 0.239 147 L C 1.726 178.696 176.870 0.167 0.000 1.400 147 L CA 0.506 55.426 54.840 0.133 0.000 1.226 147 L CB -0.450 41.724 42.059 0.191 0.000 1.475 147 L HN 0.723 nan 8.230 nan 0.000 0.428 148 A N 0.444 123.287 122.820 0.037 0.000 2.255 148 A HA -0.174 4.146 4.320 -0.001 0.000 0.218 148 A C 2.073 179.788 177.584 0.219 0.000 1.175 148 A CA 1.610 53.665 52.037 0.030 0.000 0.682 148 A CB -0.352 18.610 19.000 -0.063 0.000 0.784 148 A HN 0.689 nan 8.150 nan 0.000 0.482 149 E N 0.095 120.405 120.200 0.182 0.000 2.340 149 E HA -0.021 4.328 4.350 -0.001 0.000 0.194 149 E C 0.244 176.944 176.600 0.167 0.000 0.996 149 E CA 0.501 56.994 56.400 0.155 0.000 0.869 149 E CB -0.111 29.649 29.700 0.101 0.000 0.835 149 E HN 0.514 nan 8.360 nan 0.000 0.493 150 K N 2.824 123.347 120.400 0.205 0.000 2.655 150 K HA 0.324 4.643 4.320 -0.001 0.000 0.213 150 K C -2.355 174.329 176.600 0.139 0.000 1.126 150 K CA -1.504 54.881 56.287 0.163 0.000 1.076 150 K CB 1.379 33.979 32.500 0.166 0.000 1.644 150 K HN 0.172 nan 8.250 nan 0.000 0.523 151 P HA 0.237 nan 4.420 nan 0.000 0.290 151 P C -0.859 176.325 177.300 -0.194 0.000 1.276 151 P CA -0.634 62.317 63.100 -0.249 0.000 0.808 151 P CB 1.298 32.810 31.700 -0.314 0.000 0.966 152 R N 2.473 122.818 120.500 -0.259 0.000 2.338 152 R HA 0.472 4.811 4.340 -0.001 0.000 0.317 152 R C -1.001 175.181 176.300 -0.197 0.000 0.968 152 R CA -0.699 55.299 56.100 -0.169 0.000 0.849 152 R CB 1.177 31.393 30.300 -0.140 0.000 1.128 152 R HN 0.306 nan 8.270 nan 0.000 0.448 153 V N 3.025 122.850 119.914 -0.149 0.000 2.630 153 V HA 0.461 4.580 4.120 -0.001 0.000 0.305 153 V C -0.164 175.821 176.094 -0.182 0.000 1.046 153 V CA -0.412 61.796 62.300 -0.153 0.000 0.934 153 V CB 2.127 33.887 31.823 -0.105 0.000 1.003 153 V HN 0.806 nan 8.190 nan 0.000 0.451 154 T N 4.514 118.915 114.554 -0.254 0.000 3.050 154 T HA 0.437 4.786 4.350 -0.001 0.000 0.310 154 T C -0.440 173.868 174.700 -0.654 0.000 0.978 154 T CA -0.647 61.194 62.100 -0.431 0.000 1.013 154 T CB 0.837 69.427 68.868 -0.463 0.000 1.000 154 T HN 0.559 nan 8.240 nan 0.000 0.447 155 R N 2.009 122.201 120.500 -0.514 0.000 2.404 155 R HA 0.722 5.061 4.340 -0.001 0.000 0.291 155 R C -0.792 175.201 176.300 -0.512 0.000 1.025 155 R CA -0.467 55.410 56.100 -0.373 0.000 0.991 155 R CB 0.861 31.098 30.300 -0.106 0.000 1.053 155 R HN 0.392 nan 8.270 nan 0.000 0.479 156 F N -0.011 119.973 119.950 0.058 0.000 2.631 156 F HA 0.338 4.865 4.527 -0.000 0.000 0.350 156 F C 0.732 176.571 175.800 0.064 0.000 1.080 156 F CA -1.024 56.996 58.000 0.034 0.000 1.026 156 F CB 0.996 39.992 39.000 -0.006 0.000 1.347 156 F HN 0.322 nan 8.300 nan 0.000 0.501 157 N N 2.301 121.144 118.700 0.238 0.000 3.012 157 N HA 0.245 4.985 4.740 -0.001 0.000 0.270 157 N C -0.973 174.564 175.510 0.046 0.000 1.469 157 N CA -0.089 53.044 53.050 0.140 0.000 0.928 157 N CB 0.054 38.606 38.487 0.109 0.000 1.219 157 N HN 0.616 nan 8.380 nan 0.000 0.492 158 I N -1.216 119.321 120.570 -0.055 0.000 2.886 158 I HA 0.424 4.593 4.170 -0.001 0.000 0.299 158 I C -0.032 175.867 176.117 -0.364 0.000 1.044 158 I CA -0.688 60.466 61.300 -0.244 0.000 1.310 158 I CB 0.954 38.708 38.000 -0.410 0.000 1.441 158 I HN -0.236 nan 8.210 nan 0.000 0.578 159 V N 4.082 123.827 119.914 -0.282 0.000 2.509 159 V HA 0.141 4.260 4.120 -0.001 0.000 0.284 159 V C -0.031 175.902 176.094 -0.268 0.000 1.047 159 V CA -0.153 62.051 62.300 -0.161 0.000 0.952 159 V CB 0.758 32.547 31.823 -0.056 0.000 0.988 159 V HN 0.852 nan 8.190 nan 0.000 0.469 160 W N 1.488 122.763 121.300 -0.042 0.000 2.241 160 W HA 0.272 4.933 4.660 0.001 0.000 0.642 160 W C 1.499 178.044 176.519 0.044 0.000 1.706 160 W CA 0.113 57.419 57.345 -0.066 0.000 0.954 160 W CB -0.421 28.861 29.460 -0.296 0.000 3.388 160 W HN 0.431 nan 8.180 nan 0.000 0.722 161 D N 0.017 120.564 120.400 0.246 0.000 1.966 161 D HA -0.091 4.549 4.640 -0.001 0.000 0.292 161 D C 0.335 176.667 176.300 0.054 0.000 1.078 161 D CA 0.518 54.584 54.000 0.110 0.000 0.850 161 D CB -1.224 39.605 40.800 0.050 0.000 1.006 161 D HN -0.021 nan 8.370 nan 0.000 0.362 162 N N 1.123 119.840 118.700 0.029 0.000 2.345 162 N HA -0.103 4.636 4.740 -0.001 0.000 0.243 162 N C 0.556 176.081 175.510 0.026 0.000 1.246 162 N CA 0.787 53.847 53.050 0.017 0.000 0.863 162 N CB 0.666 39.156 38.487 0.006 0.000 1.096 162 N HN 0.466 nan 8.380 nan 0.000 0.446 163 E N 0.545 120.755 120.200 0.017 0.000 2.461 163 E HA 0.028 4.377 4.350 -0.001 0.000 0.185 163 E C -0.749 175.856 176.600 0.008 0.000 0.942 163 E CA -0.362 56.047 56.400 0.016 0.000 1.434 163 E CB -0.614 29.096 29.700 0.017 0.000 1.899 163 E HN 0.703 nan 8.360 nan 0.000 0.862 164 N N 2.222 120.926 118.700 0.006 0.000 2.791 164 N HA -0.146 4.593 4.740 -0.001 0.000 0.250 164 N C 0.331 175.842 175.510 0.002 0.000 1.082 164 N CA 0.537 53.589 53.050 0.004 0.000 0.680 164 N CB -0.372 38.117 38.487 0.003 0.000 0.918 164 N HN 0.281 nan 8.380 nan 0.000 0.555 165 E N -0.466 119.736 120.200 0.002 0.000 2.430 165 E HA -0.256 4.094 4.350 -0.001 0.000 0.243 165 E C 1.182 177.781 176.600 -0.001 0.000 1.111 165 E CA 2.175 58.575 56.400 -0.000 0.000 1.097 165 E CB -0.193 29.508 29.700 0.001 0.000 0.941 165 E HN 0.613 nan 8.360 nan 0.000 0.473 166 G N 0.608 109.408 108.800 -0.001 0.000 2.723 166 G HA2 0.458 4.417 3.960 -0.001 0.000 0.295 166 G HA3 0.458 4.417 3.960 -0.001 0.000 0.295 166 G C -1.370 173.529 174.900 -0.001 0.000 1.464 166 G CA -0.501 44.598 45.100 -0.001 0.000 1.012 166 G HN -0.073 nan 8.290 nan 0.000 0.522 167 D N 0.000 120.399 120.400 -0.001 0.000 6.856 167 D HA 0.000 4.639 4.640 -0.001 0.000 0.175 167 D CA 0.000 53.999 54.000 -0.001 0.000 0.868 167 D CB 0.000 40.800 40.800 -0.000 0.000 0.688 167 D HN 0.000 nan 8.370 nan 0.000 0.683