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 1nj9_1_L DATA FIRST_RESID 1 DATA SEQUENCE QAVVTQESAX LTTSPGETVT LTcRSSITSD NYANWVQEKP DHLFSGLIGV DATA SEQUENCE NNARPPGVPA RFSGSLTGDK AVLTITGAQT EDEAIYFcAL WYSNHWVFGG DATA SEQUENCE GTKLTVLGQP KSSPSVTLFP PSSEELETNK ATLVcTITDF YPGVVTVDWK DATA SEQUENCE VDGTPVTQGM ETTQPSKQSN NKYMASSYLT LTAREWERHS SYScQVTHEG DATA SEQUENCE HTVEKSLSRA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.726 176.000 -0.457 0.000 1.003 1 Q CA 0.000 55.511 55.803 -0.486 0.000 1.022 1 Q CB 0.000 28.299 28.738 -0.731 0.000 1.108 2 A N 1.646 124.046 122.820 -0.701 0.000 2.599 2 A HA 0.548 4.863 4.320 -0.007 0.000 0.257 2 A C 0.109 177.607 177.584 -0.144 0.000 1.641 2 A CA 0.023 51.846 52.037 -0.357 0.000 0.842 2 A CB 0.016 18.818 19.000 -0.330 0.000 1.599 2 A HN 0.124 nan 8.150 nan 0.000 0.585 3 V N 0.585 120.464 119.914 -0.058 0.000 2.311 3 V HA 0.342 4.458 4.120 -0.007 0.000 0.275 3 V C -0.409 175.725 176.094 0.067 0.000 1.022 3 V CA -0.556 61.753 62.300 0.015 0.000 0.830 3 V CB 0.637 32.464 31.823 0.007 0.000 1.012 3 V HN 0.447 nan 8.190 nan 0.000 0.452 4 V N 4.404 124.382 119.914 0.108 0.000 2.389 4 V HA 0.204 4.319 4.120 -0.007 0.000 0.264 4 V C 0.755 176.909 176.094 0.099 0.000 1.049 4 V CA 0.227 62.599 62.300 0.119 0.000 0.932 4 V CB 1.126 33.034 31.823 0.142 0.000 1.011 4 V HN 0.935 nan 8.190 nan 0.000 0.475 5 T N 6.776 121.380 114.554 0.083 0.000 2.744 5 T HA 0.413 4.759 4.350 -0.007 0.000 0.291 5 T C -0.165 174.587 174.700 0.086 0.000 0.957 5 T CA -0.242 61.906 62.100 0.079 0.000 1.002 5 T CB 0.644 69.552 68.868 0.067 0.000 0.919 5 T HN 0.687 nan 8.240 nan 0.000 0.468 6 Q N 1.712 121.567 119.800 0.092 0.000 2.416 6 Q HA 0.325 4.661 4.340 -0.007 0.000 0.279 6 Q C -0.405 175.651 176.000 0.094 0.000 1.101 6 Q CA -1.170 54.696 55.803 0.106 0.000 0.830 6 Q CB 1.891 30.691 28.738 0.102 0.000 1.402 6 Q HN 0.588 nan 8.270 nan 0.000 0.445 7 E N 0.635 120.897 120.200 0.105 0.000 2.392 7 E HA 0.000 4.346 4.350 -0.007 0.000 0.264 7 E C 0.183 176.820 176.600 0.061 0.000 1.024 7 E CA 0.125 56.572 56.400 0.079 0.000 0.903 7 E CB 1.198 30.947 29.700 0.083 0.000 0.963 7 E HN 0.505 nan 8.360 nan 0.000 0.432 8 S N 0.763 116.492 115.700 0.048 0.000 2.348 8 S HA 0.126 4.592 4.470 -0.007 0.000 0.219 8 S C 0.484 175.103 174.600 0.030 0.000 1.033 8 S CA 0.967 59.190 58.200 0.038 0.000 0.974 8 S CB 0.197 63.419 63.200 0.037 0.000 0.868 8 S HN 0.669 nan 8.310 nan 0.000 0.459 12 T N 0.010 114.576 114.554 0.020 0.000 2.893 12 T HA 0.756 5.102 4.350 -0.007 0.000 0.291 12 T C -0.717 173.995 174.700 0.020 0.000 1.028 12 T CA -0.521 61.593 62.100 0.024 0.000 0.995 12 T CB 2.374 71.247 68.868 0.008 0.000 1.051 12 T HN 0.615 nan 8.240 nan 0.000 0.470 13 T N 0.563 115.135 114.554 0.030 0.000 2.671 13 T HA 0.683 5.029 4.350 -0.007 0.000 0.300 13 T C -1.463 173.256 174.700 0.031 0.000 1.238 13 T CA -0.537 61.574 62.100 0.018 0.000 1.020 13 T CB 1.404 70.271 68.868 -0.001 0.000 1.503 13 T HN 0.608 nan 8.240 nan 0.000 0.497 14 S N 1.867 117.578 115.700 0.018 0.000 2.542 14 S HA 0.663 5.129 4.470 -0.007 0.000 0.293 14 S C -2.916 171.687 174.600 0.006 0.000 1.089 14 S CA -1.270 56.945 58.200 0.025 0.000 0.961 14 S CB 1.611 64.827 63.200 0.026 0.000 1.062 14 S HN 0.532 nan 8.310 nan 0.000 0.483 15 P HA 0.165 nan 4.420 nan 0.000 0.263 15 P C 1.022 178.310 177.300 -0.018 0.000 1.175 15 P CA 1.468 64.563 63.100 -0.008 0.000 0.761 15 P CB 0.047 31.747 31.700 -0.001 0.000 0.794 16 G N 1.037 109.816 108.800 -0.034 0.000 2.195 16 G HA2 -0.198 3.758 3.960 -0.007 0.000 0.246 16 G HA3 -0.198 3.758 3.960 -0.007 0.000 0.246 16 G C 0.230 175.106 174.900 -0.041 0.000 0.984 16 G CA -0.258 44.820 45.100 -0.036 0.000 0.633 16 G HN 0.528 nan 8.290 nan 0.000 0.525 17 E N 0.351 120.525 120.200 -0.043 0.000 2.232 17 E HA 0.590 4.935 4.350 -0.007 0.000 0.265 17 E C -0.416 176.143 176.600 -0.068 0.000 1.001 17 E CA -0.168 56.205 56.400 -0.045 0.000 0.870 17 E CB 1.296 30.978 29.700 -0.031 0.000 1.175 17 E HN 0.085 nan 8.360 nan 0.000 0.407 18 T N 0.890 115.403 114.554 -0.068 0.000 2.771 18 T HA 0.328 4.674 4.350 -0.007 0.000 0.281 18 T C -0.567 174.083 174.700 -0.084 0.000 0.982 18 T CA -0.433 61.614 62.100 -0.089 0.000 0.978 18 T CB 0.994 69.816 68.868 -0.077 0.000 0.930 18 T HN 0.218 nan 8.240 nan 0.000 0.447 19 V N 3.941 123.789 119.914 -0.111 0.000 2.581 19 V HA 0.769 4.885 4.120 -0.007 0.000 0.303 19 V C -0.520 175.504 176.094 -0.116 0.000 1.041 19 V CA -0.257 61.984 62.300 -0.100 0.000 0.907 19 V CB 2.085 33.848 31.823 -0.100 0.000 0.994 19 V HN 0.886 nan 8.190 nan 0.000 0.442 20 T N 7.899 122.403 114.554 -0.084 0.000 2.786 20 T HA 0.689 5.035 4.350 -0.007 0.000 0.283 20 T C -0.787 173.878 174.700 -0.059 0.000 0.992 20 T CA -0.169 61.883 62.100 -0.079 0.000 0.954 20 T CB 1.004 69.847 68.868 -0.042 0.000 0.934 20 T HN 0.525 nan 8.240 nan 0.000 0.440 21 L N 3.375 124.545 121.223 -0.088 0.000 2.334 21 L HA 0.766 5.102 4.340 -0.007 0.000 0.273 21 L C 0.809 177.756 176.870 0.129 0.000 1.013 21 L CA -0.513 54.327 54.840 0.000 0.000 0.816 21 L CB 1.958 43.960 42.059 -0.094 0.000 1.278 21 L HN 0.787 nan 8.230 nan 0.000 0.431 22 T N -1.998 112.700 114.554 0.240 0.000 2.907 22 T HA 0.683 5.029 4.350 -0.007 0.000 0.290 22 T C -0.917 173.979 174.700 0.327 0.000 1.066 22 T CA -0.833 61.433 62.100 0.277 0.000 1.012 22 T CB 1.773 70.734 68.868 0.155 0.000 1.184 22 T HN 0.711 nan 8.240 nan 0.000 0.522 23 c N 2.536 121.283 118.600 0.244 0.000 2.789 23 c HA 0.650 5.216 4.570 -0.007 0.000 0.367 23 c C -0.337 173.807 174.090 0.090 0.000 1.062 23 c CA -0.637 55.757 56.329 0.108 0.000 1.297 23 c CB 0.055 42.523 42.510 -0.069 0.000 1.794 23 c HN 1.096 nan 8.230 nan 0.000 0.474 24 R N 3.798 124.348 120.500 0.083 0.000 2.368 24 R HA 0.540 4.876 4.340 -0.007 0.000 0.302 24 R C -0.228 176.121 176.300 0.081 0.000 1.002 24 R CA 0.152 56.298 56.100 0.078 0.000 0.929 24 R CB 1.712 32.053 30.300 0.070 0.000 1.073 24 R HN 0.771 nan 8.270 nan 0.000 0.464 25 S N 1.483 117.235 115.700 0.087 0.000 2.480 25 S HA 0.075 4.541 4.470 -0.007 0.000 0.286 25 S C 0.510 175.157 174.600 0.079 0.000 1.180 25 S CA -0.600 57.673 58.200 0.122 0.000 1.075 25 S CB 0.865 64.152 63.200 0.145 0.000 0.996 25 S HN 0.641 nan 8.310 nan 0.000 0.487 26 S N 4.786 120.517 115.700 0.051 0.000 2.871 26 S HA 0.336 4.802 4.470 -0.007 0.000 0.254 26 S C 0.069 174.662 174.600 -0.012 0.000 1.088 26 S CA -0.453 57.750 58.200 0.006 0.000 1.166 26 S CB -1.031 62.154 63.200 -0.024 0.000 0.826 26 S HN 0.719 nan 8.310 nan 0.000 0.471 27 I N 1.360 121.942 120.570 0.020 0.000 2.690 27 I HA 0.324 4.489 4.170 -0.007 0.000 0.286 27 I C -0.611 175.498 176.117 -0.012 0.000 1.313 27 I CA -0.071 61.231 61.300 0.004 0.000 1.070 27 I CB 1.599 39.614 38.000 0.024 0.000 1.323 27 I HN 0.374 nan 8.210 nan 0.000 0.432 28 T N 1.246 115.770 114.554 -0.050 0.000 2.841 28 T HA 0.354 4.700 4.350 -0.007 0.000 0.276 28 T C 1.169 175.802 174.700 -0.113 0.000 1.003 28 T CA 0.033 62.096 62.100 -0.061 0.000 0.995 28 T CB 1.401 70.230 68.868 -0.065 0.000 1.260 28 T HN 0.576 nan 8.240 nan 0.000 0.581 29 S N -0.448 115.189 115.700 -0.106 0.000 2.469 29 S HA -0.110 4.356 4.470 -0.007 0.000 0.238 29 S C 1.071 175.408 174.600 -0.438 0.000 0.998 29 S CA 0.866 58.981 58.200 -0.142 0.000 0.957 29 S CB -0.697 62.478 63.200 -0.042 0.000 0.764 29 S HN 0.691 nan 8.310 nan 0.000 0.514 30 D N 1.725 121.879 120.400 -0.410 0.000 2.378 30 D HA 0.080 4.716 4.640 -0.007 0.000 0.227 30 D C 0.910 176.797 176.300 -0.687 0.000 1.012 30 D CA 0.442 54.096 54.000 -0.577 0.000 0.905 30 D CB -0.306 40.355 40.800 -0.231 0.000 0.895 30 D HN 0.645 nan 8.370 nan 0.000 0.532 31 N N -0.698 117.654 118.700 -0.580 0.000 2.322 31 N HA -0.008 4.728 4.740 -0.007 0.000 0.181 31 N C -0.411 174.932 175.510 -0.279 0.000 1.088 31 N CA -0.177 52.624 53.050 -0.415 0.000 0.885 31 N CB 0.319 38.609 38.487 -0.329 0.000 1.013 31 N HN 0.057 nan 8.380 nan 0.000 0.472 32 Y N 0.201 120.484 120.300 -0.028 0.000 3.037 32 Y HA -0.292 4.254 4.550 -0.008 0.000 0.204 32 Y C 0.381 176.370 175.900 0.148 0.000 1.275 32 Y CA -0.341 57.777 58.100 0.031 0.000 1.066 32 Y CB -2.366 36.077 38.460 -0.028 0.000 1.305 32 Y HN 0.046 nan 8.280 nan 0.000 0.499 33 A N 1.689 124.613 122.820 0.173 0.000 2.563 33 A HA 0.137 4.453 4.320 -0.007 0.000 0.256 33 A C 0.532 178.256 177.584 0.233 0.000 1.056 33 A CA 0.790 52.927 52.037 0.167 0.000 0.775 33 A CB -0.052 19.018 19.000 0.117 0.000 0.973 33 A HN 0.670 nan 8.150 nan 0.000 0.516 34 N N 1.783 120.602 118.700 0.197 0.000 2.319 34 N HA 0.653 5.389 4.740 -0.007 0.000 0.305 34 N C -1.453 174.120 175.510 0.106 0.000 1.103 34 N CA -0.605 52.544 53.050 0.165 0.000 0.815 34 N CB 0.922 39.436 38.487 0.045 0.000 1.288 34 N HN 0.569 nan 8.380 nan 0.000 0.493 35 W N 2.635 124.022 121.300 0.144 0.000 2.739 35 W HA 0.561 5.217 4.660 -0.007 0.000 0.331 35 W C -0.805 175.819 176.519 0.174 0.000 1.049 35 W CA -0.624 56.831 57.345 0.184 0.000 1.234 35 W CB 1.696 31.252 29.460 0.160 0.000 1.404 35 W HN 0.381 nan 8.180 nan 0.000 0.477 36 V N 0.149 120.343 119.914 0.466 0.000 2.960 36 V HA 0.617 4.732 4.120 -0.007 0.000 0.315 36 V C -0.755 175.533 176.094 0.324 0.000 1.087 36 V CA -1.328 61.186 62.300 0.357 0.000 0.982 36 V CB 1.713 33.751 31.823 0.359 0.000 1.039 36 V HN 0.577 nan 8.190 nan 0.000 0.437 37 Q N 1.045 120.931 119.800 0.143 0.000 2.333 37 Q HA 0.493 4.829 4.340 -0.007 0.000 0.267 37 Q C -1.090 174.780 176.000 -0.216 0.000 1.012 37 Q CA -0.443 55.288 55.803 -0.120 0.000 0.824 37 Q CB 2.177 30.787 28.738 -0.214 0.000 1.290 37 Q HN 0.992 nan 8.270 nan 0.000 0.449 38 E N 4.116 124.073 120.200 -0.405 0.000 2.207 38 E HA 0.216 4.562 4.350 -0.007 0.000 0.250 38 E C -1.003 175.343 176.600 -0.422 0.000 0.890 38 E CA -0.720 55.287 56.400 -0.654 0.000 0.749 38 E CB 0.727 29.810 29.700 -1.028 0.000 1.193 38 E HN 0.239 nan 8.360 nan 0.000 0.423 39 K N 4.131 124.341 120.400 -0.315 0.000 2.270 39 K HA 0.188 4.504 4.320 -0.007 0.000 0.276 39 K C -2.248 174.246 176.600 -0.176 0.000 1.023 39 K CA -2.291 53.876 56.287 -0.200 0.000 0.955 39 K CB 0.933 33.352 32.500 -0.136 0.000 0.975 39 K HN 0.421 nan 8.250 nan 0.000 0.471 40 P HA -0.021 nan 4.420 nan 0.000 0.229 40 P C -1.114 176.094 177.300 -0.153 0.000 1.597 40 P CA 0.599 63.653 63.100 -0.077 0.000 1.030 40 P CB -0.288 31.406 31.700 -0.011 0.000 1.897 41 D N -1.439 118.804 120.400 -0.261 0.000 2.783 41 D HA 0.018 4.654 4.640 -0.007 0.000 0.306 41 D C -0.092 175.853 176.300 -0.592 0.000 1.633 41 D CA -0.320 53.385 54.000 -0.491 0.000 0.796 41 D CB -0.421 40.221 40.800 -0.264 0.000 1.230 41 D HN 0.228 nan 8.370 nan 0.000 0.441 42 H N 0.039 119.086 119.070 -0.038 0.000 2.741 42 H HA -0.192 4.362 4.556 -0.004 0.000 0.305 42 H C -0.287 175.043 175.328 0.004 0.000 1.169 42 H CA 0.398 56.438 56.048 -0.014 0.000 1.144 42 H CB -1.796 28.004 29.762 0.064 0.000 1.397 42 H HN 0.368 nan 8.280 nan 0.000 0.409 43 L N 1.103 122.275 121.223 -0.085 0.000 2.261 43 L HA 0.345 4.681 4.340 -0.007 0.000 0.289 43 L C -0.033 176.745 176.870 -0.153 0.000 1.059 43 L CA -0.230 54.577 54.840 -0.056 0.000 0.816 43 L CB -0.006 42.002 42.059 -0.085 0.000 1.191 43 L HN 0.001 nan 8.230 nan 0.000 0.431 44 F N 2.496 122.437 119.950 -0.015 0.000 2.425 44 F HA 0.482 5.003 4.527 -0.009 0.000 0.331 44 F C 0.395 176.180 175.800 -0.024 0.000 1.085 44 F CA -0.142 57.845 58.000 -0.022 0.000 1.028 44 F CB 2.131 41.107 39.000 -0.040 0.000 1.177 44 F HN 0.466 nan 8.300 nan 0.000 0.487 45 S N 0.282 116.095 115.700 0.188 0.000 2.543 45 S HA 0.633 5.099 4.470 -0.007 0.000 0.274 45 S C -0.657 174.005 174.600 0.102 0.000 1.149 45 S CA -1.156 57.105 58.200 0.102 0.000 0.866 45 S CB 1.101 64.322 63.200 0.034 0.000 1.111 45 S HN 0.934 nan 8.310 nan 0.000 0.457 46 G N 0.226 109.072 108.800 0.077 0.000 2.406 46 G HA2 0.489 4.445 3.960 -0.007 0.000 0.251 46 G HA3 0.489 4.445 3.960 -0.007 0.000 0.251 46 G C 0.166 175.103 174.900 0.061 0.000 1.271 46 G CA -0.393 44.757 45.100 0.083 0.000 0.859 46 G HN 0.652 nan 8.290 nan 0.000 0.540 47 L N 2.030 123.311 121.223 0.096 0.000 2.433 47 L HA 0.507 4.843 4.340 -0.007 0.000 0.200 47 L C 0.380 177.291 176.870 0.069 0.000 1.059 47 L CA 0.749 55.610 54.840 0.034 0.000 0.835 47 L CB 0.258 42.333 42.059 0.026 0.000 1.076 47 L HN 0.407 nan 8.230 nan 0.000 0.481 48 I N -0.926 119.743 120.570 0.166 0.000 2.775 48 I HA 0.530 4.695 4.170 -0.007 0.000 0.295 48 I C -0.046 176.205 176.117 0.223 0.000 1.287 48 I CA -0.242 61.161 61.300 0.171 0.000 1.029 48 I CB 1.010 39.113 38.000 0.172 0.000 1.282 48 I HN 0.101 nan 8.210 nan 0.000 0.426 49 G N 2.490 111.392 108.800 0.170 0.000 3.211 49 G HA2 0.554 4.509 3.960 -0.007 0.000 0.262 49 G HA3 0.554 4.509 3.960 -0.007 0.000 0.262 49 G C 0.249 175.252 174.900 0.173 0.000 1.352 49 G CA -0.557 44.645 45.100 0.171 0.000 1.004 49 G HN 0.524 nan 8.290 nan 0.000 0.559 50 V N 0.461 120.479 119.914 0.173 0.000 3.473 50 V HA -0.327 3.789 4.120 -0.007 0.000 0.186 50 V C 1.125 177.316 176.094 0.162 0.000 0.493 50 V CA 1.646 64.047 62.300 0.169 0.000 1.050 50 V CB -2.223 29.671 31.823 0.118 0.000 1.180 50 V HN 1.121 nan 8.190 nan 0.000 1.120 51 N N -1.212 117.602 118.700 0.189 0.000 2.809 51 N HA -0.282 4.454 4.740 -0.007 0.000 0.244 51 N C 0.535 176.135 175.510 0.149 0.000 1.018 51 N CA 2.283 55.441 53.050 0.180 0.000 0.917 51 N CB -1.317 37.249 38.487 0.132 0.000 1.130 51 N HN 1.067 nan 8.380 nan 0.000 0.591 52 N N -1.587 117.193 118.700 0.133 0.000 3.132 52 N HA 0.375 5.111 4.740 -0.007 0.000 0.292 52 N C -0.011 175.554 175.510 0.092 0.000 0.904 52 N CA 0.214 53.324 53.050 0.100 0.000 1.334 52 N CB -0.514 38.021 38.487 0.080 0.000 1.159 52 N HN 0.190 nan 8.380 nan 0.000 1.241 53 A N 0.916 123.787 122.820 0.085 0.000 2.552 53 A HA -0.148 4.168 4.320 -0.007 0.000 0.275 53 A C 1.050 178.678 177.584 0.073 0.000 0.917 53 A CA 0.484 52.564 52.037 0.072 0.000 1.021 53 A CB -0.165 18.878 19.000 0.070 0.000 0.774 53 A HN 0.439 nan 8.150 nan 0.000 0.426 54 R N 2.552 123.089 120.500 0.061 0.000 2.005 54 R HA 0.060 4.396 4.340 -0.007 0.000 0.213 54 R C -1.619 174.715 176.300 0.057 0.000 1.308 54 R CA 0.381 56.519 56.100 0.063 0.000 1.022 54 R CB -1.164 29.172 30.300 0.060 0.000 0.883 54 R HN 0.466 nan 8.270 nan 0.000 0.470 55 P HA 0.095 nan 4.420 nan 0.000 0.269 55 P C -2.097 175.223 177.300 0.033 0.000 1.252 55 P CA -0.273 62.853 63.100 0.042 0.000 0.780 55 P CB 0.740 32.463 31.700 0.039 0.000 0.829 56 P HA 0.238 nan 4.420 nan 0.000 0.249 56 P C 0.381 177.697 177.300 0.026 0.000 1.177 56 P CA 0.354 63.469 63.100 0.024 0.000 0.879 56 P CB 0.728 32.441 31.700 0.022 0.000 1.083 57 G N -0.646 108.173 108.800 0.032 0.000 4.445 57 G HA2 0.102 4.058 3.960 -0.007 0.000 0.228 57 G HA3 0.102 4.058 3.960 -0.007 0.000 0.228 57 G C -0.869 174.061 174.900 0.051 0.000 2.381 57 G CA -0.315 44.807 45.100 0.037 0.000 0.984 57 G HN -0.009 nan 8.290 nan 0.000 0.427 58 V N 1.755 121.704 119.914 0.058 0.000 2.461 58 V HA 0.364 4.479 4.120 -0.007 0.000 0.275 58 V C -1.482 174.694 176.094 0.136 0.000 1.047 58 V CA -1.407 60.943 62.300 0.083 0.000 0.955 58 V CB 1.391 33.246 31.823 0.053 0.000 0.988 58 V HN 0.234 nan 8.190 nan 0.000 0.471 59 P HA -0.026 nan 4.420 nan 0.000 0.266 59 P C 0.616 178.007 177.300 0.151 0.000 1.180 59 P CA 0.304 63.515 63.100 0.185 0.000 0.765 59 P CB 0.568 32.412 31.700 0.239 0.000 0.806 60 A N 4.130 126.993 122.820 0.071 0.000 2.019 60 A HA -0.205 4.111 4.320 -0.007 0.000 0.219 60 A C 1.960 179.551 177.584 0.012 0.000 1.164 60 A CA 1.448 53.510 52.037 0.042 0.000 0.644 60 A CB -0.817 18.194 19.000 0.017 0.000 0.805 60 A HN 0.697 nan 8.150 nan 0.000 0.449 61 R N -1.826 118.650 120.500 -0.040 0.000 2.237 61 R HA 0.048 4.384 4.340 -0.007 0.000 0.219 61 R C -0.464 175.697 176.300 -0.231 0.000 1.080 61 R CA 0.395 56.399 56.100 -0.159 0.000 0.995 61 R CB -0.442 29.703 30.300 -0.258 0.000 0.875 61 R HN 0.351 nan 8.270 nan 0.000 0.462 62 F N 1.745 121.665 119.950 -0.050 0.000 2.404 62 F HA 0.230 4.753 4.527 -0.007 0.000 0.358 62 F C 0.200 175.944 175.800 -0.093 0.000 1.120 62 F CA -0.434 57.514 58.000 -0.087 0.000 1.144 62 F CB 1.705 40.673 39.000 -0.054 0.000 1.133 62 F HN -0.022 nan 8.300 nan 0.000 0.495 63 S N 3.423 119.146 115.700 0.038 0.000 2.647 63 S HA 0.759 5.225 4.470 -0.007 0.000 0.300 63 S C -0.377 174.177 174.600 -0.076 0.000 1.129 63 S CA -0.565 57.630 58.200 -0.009 0.000 1.029 63 S CB 1.058 64.246 63.200 -0.021 0.000 1.007 63 S HN 0.809 nan 8.310 nan 0.000 0.484 64 G N 1.778 110.547 108.800 -0.052 0.000 2.434 64 G HA2 0.693 4.649 3.960 -0.007 0.000 0.330 64 G HA3 0.693 4.649 3.960 -0.007 0.000 0.330 64 G C -0.388 174.537 174.900 0.042 0.000 1.155 64 G CA -0.261 44.805 45.100 -0.056 0.000 0.917 64 G HN 1.256 nan 8.290 nan 0.000 0.493 65 S N -0.416 115.341 115.700 0.094 0.000 2.727 65 S HA 0.661 5.127 4.470 -0.007 0.000 0.278 65 S C -1.661 173.024 174.600 0.141 0.000 1.186 65 S CA -0.807 57.452 58.200 0.100 0.000 0.836 65 S CB 1.025 64.259 63.200 0.057 0.000 1.186 65 S HN 0.576 nan 8.310 nan 0.000 0.499 66 L N 2.411 123.696 121.223 0.104 0.000 2.388 66 L HA 0.412 4.747 4.340 -0.007 0.000 0.267 66 L C 0.668 177.583 176.870 0.075 0.000 0.995 66 L CA -0.589 54.309 54.840 0.098 0.000 0.864 66 L CB 1.825 43.930 42.059 0.076 0.000 1.216 66 L HN 0.874 nan 8.230 nan 0.000 0.430 67 T N 0.715 115.318 114.554 0.081 0.000 2.857 67 T HA 0.076 4.422 4.350 -0.007 0.000 0.266 67 T C 1.228 175.957 174.700 0.048 0.000 1.048 67 T CA 1.362 63.499 62.100 0.062 0.000 1.139 67 T CB 0.350 69.257 68.868 0.066 0.000 0.874 67 T HN 0.918 nan 8.240 nan 0.000 0.455 68 G N 1.158 109.988 108.800 0.049 0.000 4.259 68 G HA2 -0.067 3.889 3.960 -0.007 0.000 0.131 68 G HA3 -0.067 3.889 3.960 -0.007 0.000 0.131 68 G C -0.670 174.254 174.900 0.039 0.000 2.033 68 G CA 0.209 45.331 45.100 0.037 0.000 0.934 68 G HN 0.421 nan 8.290 nan 0.000 0.285 69 D N 1.814 122.240 120.400 0.043 0.000 2.501 69 D HA 0.260 4.896 4.640 -0.007 0.000 0.226 69 D C 0.479 176.814 176.300 0.058 0.000 1.198 69 D CA 0.379 54.406 54.000 0.045 0.000 0.830 69 D CB 0.789 41.612 40.800 0.038 0.000 1.014 69 D HN 0.760 nan 8.370 nan 0.000 0.496 70 K N -1.163 119.278 120.400 0.069 0.000 2.642 70 K HA 0.675 4.991 4.320 -0.007 0.000 0.290 70 K C -1.654 175.020 176.600 0.122 0.000 1.006 70 K CA -1.043 55.298 56.287 0.090 0.000 0.869 70 K CB 1.280 33.837 32.500 0.096 0.000 1.499 70 K HN -0.121 nan 8.250 nan 0.000 0.403 71 A N 1.022 123.943 122.820 0.168 0.000 2.303 71 A HA 0.690 5.005 4.320 -0.007 0.000 0.317 71 A C -0.785 177.037 177.584 0.396 0.000 1.149 71 A CA -0.719 51.482 52.037 0.274 0.000 0.822 71 A CB 1.235 20.421 19.000 0.308 0.000 1.131 71 A HN 0.366 nan 8.150 nan 0.000 0.493 72 V N 2.259 122.380 119.914 0.346 0.000 2.638 72 V HA 0.408 4.524 4.120 -0.007 0.000 0.306 72 V C -0.954 175.130 176.094 -0.016 0.000 1.052 72 V CA -0.409 62.020 62.300 0.215 0.000 0.885 72 V CB 1.542 33.421 31.823 0.093 0.000 0.999 72 V HN 0.817 nan 8.190 nan 0.000 0.424 73 L N 5.106 126.107 121.223 -0.370 0.000 2.277 73 L HA 0.668 5.004 4.340 -0.007 0.000 0.284 73 L C 0.143 176.772 176.870 -0.402 0.000 1.028 73 L CA 0.603 54.998 54.840 -0.742 0.000 0.835 73 L CB 1.358 42.396 42.059 -1.701 0.000 1.215 73 L HN 0.740 nan 8.230 nan 0.000 0.425 74 T N 6.052 120.460 114.554 -0.243 0.000 2.837 74 T HA 0.556 4.901 4.350 -0.007 0.000 0.285 74 T C 0.068 174.655 174.700 -0.187 0.000 0.984 74 T CA -0.089 61.904 62.100 -0.178 0.000 1.049 74 T CB 1.008 69.808 68.868 -0.113 0.000 0.947 74 T HN 0.416 nan 8.240 nan 0.000 0.472 75 I N 3.071 123.506 120.570 -0.224 0.000 2.390 75 I HA 0.229 4.395 4.170 -0.007 0.000 0.283 75 I C 0.092 176.053 176.117 -0.259 0.000 1.016 75 I CA -0.561 60.538 61.300 -0.335 0.000 1.151 75 I CB 1.164 38.923 38.000 -0.402 0.000 1.293 75 I HN 0.541 nan 8.210 nan 0.000 0.458 76 T N 4.448 118.862 114.554 -0.233 0.000 2.753 76 T HA 0.472 4.818 4.350 -0.007 0.000 0.297 76 T C 0.691 175.290 174.700 -0.169 0.000 0.981 76 T CA -0.279 61.724 62.100 -0.161 0.000 0.956 76 T CB 1.127 69.927 68.868 -0.114 0.000 0.936 76 T HN 0.986 nan 8.240 nan 0.000 0.463 77 G N 2.703 111.419 108.800 -0.140 0.000 2.325 77 G HA2 0.044 3.999 3.960 -0.007 0.000 0.248 77 G HA3 0.044 3.999 3.960 -0.007 0.000 0.248 77 G C 0.202 175.011 174.900 -0.152 0.000 1.108 77 G CA -0.525 44.502 45.100 -0.121 0.000 0.881 77 G HN 1.157 nan 8.290 nan 0.000 0.494 78 A N -0.194 122.535 122.820 -0.153 0.000 2.566 78 A HA 0.515 4.831 4.320 -0.007 0.000 0.245 78 A C 0.727 178.259 177.584 -0.087 0.000 1.056 78 A CA 0.844 52.790 52.037 -0.152 0.000 0.757 78 A CB 0.391 19.326 19.000 -0.109 0.000 0.979 78 A HN 0.579 nan 8.150 nan 0.000 0.508 79 Q N 0.365 120.118 119.800 -0.077 0.000 2.194 79 Q HA 0.492 4.827 4.340 -0.007 0.000 0.245 79 Q C 1.643 177.660 176.000 0.028 0.000 0.993 79 Q CA 0.317 56.108 55.803 -0.020 0.000 0.930 79 Q CB 1.031 29.761 28.738 -0.014 0.000 1.238 79 Q HN 0.838 nan 8.270 nan 0.000 0.486 80 T N -2.200 112.377 114.554 0.040 0.000 2.942 80 T HA -0.091 4.255 4.350 -0.007 0.000 0.265 80 T C 0.944 175.693 174.700 0.083 0.000 1.062 80 T CA 1.094 63.232 62.100 0.064 0.000 1.139 80 T CB 0.014 68.910 68.868 0.047 0.000 0.883 80 T HN 0.627 nan 8.240 nan 0.000 0.468 81 E N 1.679 121.926 120.200 0.077 0.000 2.511 81 E HA -0.067 4.278 4.350 -0.007 0.000 0.196 81 E C 0.454 177.142 176.600 0.145 0.000 1.066 81 E CA 0.438 56.890 56.400 0.087 0.000 0.871 81 E CB -0.330 29.413 29.700 0.070 0.000 0.863 81 E HN 0.456 nan 8.360 nan 0.000 0.520 82 D N 1.435 121.951 120.400 0.194 0.000 2.333 82 D HA -0.058 4.578 4.640 -0.007 0.000 0.208 82 D C 0.372 176.866 176.300 0.324 0.000 0.984 82 D CA 0.196 54.415 54.000 0.365 0.000 0.873 82 D CB 0.029 41.035 40.800 0.344 0.000 0.935 82 D HN 0.447 nan 8.370 nan 0.000 0.521 83 E N 0.950 121.267 120.200 0.196 0.000 2.406 83 E HA 0.280 4.626 4.350 -0.007 0.000 0.258 83 E C -0.550 176.095 176.600 0.076 0.000 1.043 83 E CA -0.214 56.282 56.400 0.160 0.000 0.929 83 E CB 0.326 30.107 29.700 0.136 0.000 0.969 83 E HN 0.091 nan 8.360 nan 0.000 0.462 84 A N 4.033 126.861 122.820 0.012 0.000 2.457 84 A HA 0.462 4.777 4.320 -0.007 0.000 0.305 84 A C -1.775 175.640 177.584 -0.283 0.000 1.110 84 A CA -0.861 51.058 52.037 -0.197 0.000 0.616 84 A CB 0.540 19.314 19.000 -0.378 0.000 1.371 84 A HN 0.468 nan 8.150 nan 0.000 0.525 85 I N 0.771 121.106 120.570 -0.392 0.000 2.362 85 I HA 0.482 4.648 4.170 -0.007 0.000 0.289 85 I C -1.343 174.487 176.117 -0.479 0.000 0.994 85 I CA 0.005 61.105 61.300 -0.335 0.000 1.158 85 I CB 1.128 38.988 38.000 -0.234 0.000 1.315 85 I HN 0.455 nan 8.210 nan 0.000 0.451 86 Y N 6.096 126.317 120.300 -0.132 0.000 2.335 86 Y HA 0.546 5.092 4.550 -0.007 0.000 0.339 86 Y C -0.439 175.444 175.900 -0.029 0.000 0.987 86 Y CA -0.394 57.743 58.100 0.062 0.000 1.140 86 Y CB 0.683 39.278 38.460 0.225 0.000 1.173 86 Y HN 0.311 nan 8.280 nan 0.000 0.486 87 F N 2.146 122.326 119.950 0.384 0.000 2.480 87 F HA 0.549 5.070 4.527 -0.009 0.000 0.329 87 F C 0.178 176.049 175.800 0.120 0.000 1.091 87 F CA -0.900 57.254 58.000 0.257 0.000 0.972 87 F CB 1.194 40.337 39.000 0.239 0.000 1.150 87 F HN 0.476 nan 8.300 nan 0.000 0.467 88 c N 2.459 121.093 118.600 0.058 0.000 2.401 88 c HA 0.967 5.533 4.570 -0.007 0.000 0.356 88 c C -0.667 173.404 174.090 -0.031 0.000 1.192 88 c CA -0.262 55.809 56.329 -0.430 0.000 2.028 88 c CB 0.579 42.597 42.510 -0.820 0.000 2.344 88 c HN 0.972 nan 8.230 nan 0.000 0.525 89 A N 4.220 126.974 122.820 -0.111 0.000 2.456 89 A HA 0.688 5.004 4.320 -0.007 0.000 0.288 89 A C -1.505 176.204 177.584 0.208 0.000 1.042 89 A CA -0.367 51.672 52.037 0.004 0.000 0.738 89 A CB 0.652 19.486 19.000 -0.278 0.000 1.266 89 A HN 0.874 nan 8.150 nan 0.000 0.407 90 L N 2.443 123.719 121.223 0.089 0.000 2.334 90 L HA 0.533 4.869 4.340 -0.007 0.000 0.276 90 L C -0.523 176.034 176.870 -0.522 0.000 1.014 90 L CA -0.600 54.114 54.840 -0.210 0.000 0.815 90 L CB 1.900 43.730 42.059 -0.382 0.000 1.268 90 L HN 0.854 nan 8.230 nan 0.000 0.428 91 W N 4.138 124.848 121.300 -0.984 0.000 2.314 91 W HA 0.441 5.096 4.660 -0.008 0.000 0.310 91 W C -1.876 174.115 176.519 -0.879 0.000 1.075 91 W CA -0.456 56.210 57.345 -1.130 0.000 1.253 91 W CB 1.085 29.848 29.460 -1.162 0.000 1.238 91 W HN 0.393 nan 8.180 nan 0.000 0.440 92 Y N 2.838 122.544 120.300 -0.990 0.000 2.524 92 Y HA 0.276 4.821 4.550 -0.008 0.000 0.344 92 Y C 0.568 175.804 175.900 -1.106 0.000 1.012 92 Y CA -1.042 56.611 58.100 -0.745 0.000 1.068 92 Y CB 1.619 39.839 38.460 -0.399 0.000 1.249 92 Y HN 0.208 nan 8.280 nan 0.000 0.468 93 S N 2.123 117.509 115.700 -0.523 0.000 2.528 93 S HA 0.192 4.658 4.470 -0.007 0.000 0.277 93 S C 0.304 174.592 174.600 -0.520 0.000 1.297 93 S CA -0.062 57.759 58.200 -0.632 0.000 1.052 93 S CB -0.324 62.747 63.200 -0.216 0.000 0.917 93 S HN 0.861 nan 8.310 nan 0.000 0.492 94 N N 1.947 120.137 118.700 -0.850 0.000 2.952 94 N HA -0.140 4.596 4.740 -0.007 0.000 0.245 94 N C -1.148 173.728 175.510 -1.056 0.000 1.029 94 N CA 0.917 53.584 53.050 -0.639 0.000 0.870 94 N CB -1.630 36.599 38.487 -0.430 0.000 1.121 94 N HN 0.784 nan 8.380 nan 0.000 0.559 95 H N -1.749 116.708 119.070 -1.023 0.000 2.851 95 H HA 0.510 5.062 4.556 -0.007 0.000 0.372 95 H C -1.000 174.023 175.328 -0.508 0.000 1.158 95 H CA -0.398 55.356 56.048 -0.490 0.000 1.159 95 H CB 0.875 30.493 29.762 -0.241 0.000 1.757 95 H HN 0.087 nan 8.280 nan 0.000 0.546 96 W N 2.320 123.678 121.300 0.096 0.000 2.475 96 W HA 0.587 5.242 4.660 -0.008 0.000 0.317 96 W C -1.020 175.459 176.519 -0.067 0.000 1.046 96 W CA -0.651 56.718 57.345 0.040 0.000 1.215 96 W CB 1.667 31.122 29.460 -0.009 0.000 1.335 96 W HN 0.260 nan 8.180 nan 0.000 0.471 97 V N 5.360 125.399 119.914 0.209 0.000 2.444 97 V HA 0.405 4.521 4.120 -0.007 0.000 0.294 97 V C -0.448 175.698 176.094 0.086 0.000 1.022 97 V CA -1.025 61.386 62.300 0.186 0.000 0.850 97 V CB 0.597 32.595 31.823 0.292 0.000 0.992 97 V HN 0.267 nan 8.190 nan 0.000 0.426 98 F N 2.071 122.141 119.950 0.200 0.000 2.377 98 F HA 0.712 5.235 4.527 -0.006 0.000 0.328 98 F C 1.272 177.176 175.800 0.173 0.000 1.094 98 F CA -0.132 57.962 58.000 0.156 0.000 1.093 98 F CB 1.052 40.095 39.000 0.070 0.000 1.214 98 F HN 0.603 nan 8.300 nan 0.000 0.518 99 G N 0.350 109.371 108.800 0.369 0.000 2.653 99 G HA2 0.347 4.303 3.960 -0.007 0.000 0.265 99 G HA3 0.347 4.303 3.960 -0.007 0.000 0.265 99 G C 1.057 176.178 174.900 0.368 0.000 1.237 99 G CA -0.257 45.004 45.100 0.268 0.000 0.946 99 G HN 0.904 nan 8.290 nan 0.000 0.522 100 G N -1.247 107.702 108.800 0.248 0.000 2.432 100 G HA2 0.414 4.370 3.960 -0.007 0.000 0.219 100 G HA3 0.414 4.370 3.960 -0.007 0.000 0.219 100 G C 0.981 176.041 174.900 0.267 0.000 1.135 100 G CA 1.086 46.340 45.100 0.257 0.000 0.767 100 G HN 2.062 nan 8.290 nan 0.000 0.550 101 G N -1.760 107.040 108.800 -0.000 0.000 3.233 101 G HA2 0.161 4.117 3.960 -0.007 0.000 0.686 101 G HA3 0.161 4.117 3.960 -0.007 0.000 0.686 101 G C -0.534 174.197 174.900 -0.282 0.000 1.153 101 G CA -0.357 44.334 45.100 -0.682 0.000 0.853 101 G HN 0.475 nan 8.290 nan 0.000 0.582 102 T N 3.293 117.762 114.554 -0.142 0.000 2.733 102 T HA 0.390 4.735 4.350 -0.007 0.000 0.294 102 T C 0.627 175.360 174.700 0.055 0.000 0.956 102 T CA -0.284 61.839 62.100 0.038 0.000 0.987 102 T CB 1.261 70.233 68.868 0.173 0.000 0.920 102 T HN 0.552 nan 8.240 nan 0.000 0.470 103 K N 4.072 124.487 120.400 0.026 0.000 2.262 103 K HA 0.245 4.561 4.320 -0.007 0.000 0.288 103 K C -0.725 175.928 176.600 0.089 0.000 1.090 103 K CA -0.519 55.790 56.287 0.036 0.000 0.918 103 K CB 0.109 32.618 32.500 0.015 0.000 1.139 103 K HN 0.393 nan 8.250 nan 0.000 0.462 104 L N 4.256 125.576 121.223 0.162 0.000 2.265 104 L HA 0.284 4.619 4.340 -0.007 0.000 0.289 104 L C -0.771 176.183 176.870 0.139 0.000 1.033 104 L CA 0.108 55.051 54.840 0.172 0.000 0.814 104 L CB 1.586 43.814 42.059 0.282 0.000 1.203 104 L HN 0.394 nan 8.230 nan 0.000 0.423 105 T N 4.502 119.111 114.554 0.091 0.000 2.767 105 T HA 0.488 4.834 4.350 -0.007 0.000 0.284 105 T C -0.427 174.332 174.700 0.097 0.000 0.973 105 T CA -0.374 61.777 62.100 0.085 0.000 0.996 105 T CB 1.345 70.234 68.868 0.035 0.000 0.927 105 T HN 0.310 nan 8.240 nan 0.000 0.456 106 V N 5.602 125.593 119.914 0.128 0.000 2.313 106 V HA 0.280 4.396 4.120 -0.007 0.000 0.278 106 V C 0.013 176.215 176.094 0.180 0.000 1.017 106 V CA -0.934 61.440 62.300 0.123 0.000 0.823 106 V CB 0.565 32.453 31.823 0.108 0.000 1.010 106 V HN 0.745 nan 8.190 nan 0.000 0.443 107 L N 4.292 125.625 121.223 0.183 0.000 2.530 107 L HA 0.488 4.824 4.340 -0.007 0.000 0.273 107 L C 1.174 178.159 176.870 0.193 0.000 1.141 107 L CA 0.543 55.562 54.840 0.298 0.000 0.905 107 L CB -0.085 42.116 42.059 0.237 0.000 1.202 107 L HN 0.681 nan 8.230 nan 0.000 0.473 108 G N 3.290 112.187 108.800 0.161 0.000 4.543 108 G HA2 0.457 4.413 3.960 -0.007 0.000 0.286 108 G HA3 0.457 4.413 3.960 -0.007 0.000 0.286 108 G C -0.292 174.527 174.900 -0.136 0.000 1.112 108 G CA -0.061 45.048 45.100 0.016 0.000 0.870 108 G HN 0.672 nan 8.290 nan 0.000 0.540 109 Q N -0.629 119.029 119.800 -0.237 0.000 2.666 109 Q HA 0.499 4.835 4.340 -0.007 0.000 0.276 109 Q C -3.273 172.587 176.000 -0.234 0.000 0.952 109 Q CA -1.315 54.258 55.803 -0.384 0.000 0.850 109 Q CB 1.350 29.671 28.738 -0.695 0.000 1.512 109 Q HN -0.044 nan 8.270 nan 0.000 0.395 110 P HA 0.050 nan 4.420 nan 0.000 0.267 110 P C -1.074 176.336 177.300 0.183 0.000 1.200 110 P CA -0.187 62.940 63.100 0.045 0.000 0.772 110 P CB 0.498 32.210 31.700 0.020 0.000 0.855 111 K N 1.604 122.140 120.400 0.228 0.000 2.378 111 K HA 0.233 4.549 4.320 -0.007 0.000 0.288 111 K C 0.227 176.972 176.600 0.243 0.000 1.057 111 K CA 0.245 56.706 56.287 0.291 0.000 0.971 111 K CB 0.143 32.748 32.500 0.176 0.000 0.975 111 K HN 0.377 nan 8.250 nan 0.000 0.475 112 S N 2.174 118.072 115.700 0.331 0.000 2.578 112 S HA 0.403 4.869 4.470 -0.007 0.000 0.301 112 S C -0.608 174.191 174.600 0.332 0.000 1.091 112 S CA -0.628 57.728 58.200 0.261 0.000 1.032 112 S CB 1.752 65.089 63.200 0.229 0.000 1.064 112 S HN 0.482 nan 8.310 nan 0.000 0.508 113 S N 2.355 118.193 115.700 0.230 0.000 2.681 113 S HA 0.730 5.196 4.470 -0.007 0.000 0.299 113 S C -2.648 172.046 174.600 0.157 0.000 1.113 113 S CA -1.527 56.808 58.200 0.226 0.000 1.013 113 S CB 1.331 64.613 63.200 0.137 0.000 1.076 113 S HN 0.721 nan 8.310 nan 0.000 0.534 114 P HA 0.328 nan 4.420 nan 0.000 0.288 114 P C -1.455 175.864 177.300 0.032 0.000 1.267 114 P CA -0.548 62.595 63.100 0.072 0.000 0.815 114 P CB 1.000 32.646 31.700 -0.090 0.000 0.989 115 S N 1.506 117.230 115.700 0.042 0.000 2.448 115 S HA 0.334 4.800 4.470 -0.007 0.000 0.320 115 S C 0.192 174.781 174.600 -0.019 0.000 1.071 115 S CA -0.617 57.586 58.200 0.005 0.000 1.113 115 S CB 0.503 63.711 63.200 0.013 0.000 0.972 115 S HN 0.215 nan 8.310 nan 0.000 0.465 116 V N 3.687 123.566 119.914 -0.058 0.000 2.539 116 V HA 0.674 4.790 4.120 -0.007 0.000 0.292 116 V C 0.405 176.421 176.094 -0.131 0.000 1.045 116 V CA -0.558 61.684 62.300 -0.097 0.000 0.945 116 V CB 1.732 33.477 31.823 -0.130 0.000 0.993 116 V HN 0.950 nan 8.190 nan 0.000 0.464 117 T N 3.259 117.707 114.554 -0.177 0.000 2.906 117 T HA 0.546 4.892 4.350 -0.007 0.000 0.302 117 T C -0.905 173.554 174.700 -0.401 0.000 1.002 117 T CA -0.502 61.419 62.100 -0.298 0.000 0.988 117 T CB 0.894 69.548 68.868 -0.357 0.000 0.972 117 T HN 0.411 nan 8.240 nan 0.000 0.447 118 L N 4.182 125.202 121.223 -0.339 0.000 2.276 118 L HA 0.592 4.928 4.340 -0.007 0.000 0.286 118 L C -1.110 175.594 176.870 -0.276 0.000 1.061 118 L CA -0.820 53.884 54.840 -0.226 0.000 0.807 118 L CB 0.512 42.519 42.059 -0.087 0.000 1.177 118 L HN 0.659 nan 8.230 nan 0.000 0.429 119 F N 5.537 125.516 119.950 0.048 0.000 2.469 119 F HA 0.553 5.075 4.527 -0.008 0.000 0.332 119 F C -1.893 173.919 175.800 0.021 0.000 1.103 119 F CA -2.260 55.758 58.000 0.030 0.000 0.979 119 F CB 1.459 40.461 39.000 0.003 0.000 1.137 119 F HN 0.326 nan 8.300 nan 0.000 0.463 120 P HA 0.319 nan 4.420 nan 0.000 0.283 120 P C -2.816 174.344 177.300 -0.233 0.000 1.278 120 P CA -2.070 61.007 63.100 -0.039 0.000 0.834 120 P CB 0.634 32.404 31.700 0.117 0.000 1.150 121 P HA 0.009 nan 4.420 nan 0.000 0.268 121 P C 0.468 177.569 177.300 -0.332 0.000 1.205 121 P CA 0.313 63.088 63.100 -0.542 0.000 0.771 121 P CB 0.194 31.355 31.700 -0.897 0.000 0.858 122 S N 1.120 116.690 115.700 -0.216 0.000 2.641 122 S HA 0.139 4.605 4.470 -0.007 0.000 0.261 122 S C 1.487 176.020 174.600 -0.112 0.000 1.257 122 S CA 0.035 58.154 58.200 -0.134 0.000 0.983 122 S CB 0.183 63.314 63.200 -0.114 0.000 0.990 122 S HN 0.369 nan 8.310 nan 0.000 0.572 123 S N 0.678 116.340 115.700 -0.063 0.000 2.329 123 S HA -0.050 4.415 4.470 -0.007 0.000 0.215 123 S C 1.881 176.456 174.600 -0.040 0.000 1.031 123 S CA 1.441 59.620 58.200 -0.035 0.000 0.985 123 S CB -0.937 62.253 63.200 -0.016 0.000 0.917 123 S HN 0.816 nan 8.310 nan 0.000 0.441 124 E N 1.258 121.433 120.200 -0.042 0.000 2.130 124 E HA -0.203 4.143 4.350 -0.007 0.000 0.196 124 E C 1.959 178.530 176.600 -0.048 0.000 0.998 124 E CA 1.479 57.856 56.400 -0.039 0.000 0.806 124 E CB -0.209 29.467 29.700 -0.040 0.000 0.738 124 E HN 0.691 nan 8.360 nan 0.000 0.459 125 E N 0.478 120.636 120.200 -0.070 0.000 2.046 125 E HA -0.136 4.210 4.350 -0.007 0.000 0.190 125 E C 1.974 178.523 176.600 -0.086 0.000 0.982 125 E CA 0.641 56.991 56.400 -0.083 0.000 0.800 125 E CB -0.190 29.443 29.700 -0.112 0.000 0.756 125 E HN 0.240 nan 8.360 nan 0.000 0.449 126 L N 1.023 122.184 121.223 -0.103 0.000 2.261 126 L HA -0.173 4.163 4.340 -0.007 0.000 0.216 126 L C 1.986 178.838 176.870 -0.030 0.000 1.114 126 L CA 1.383 56.172 54.840 -0.086 0.000 0.777 126 L CB -0.309 41.698 42.059 -0.087 0.000 0.910 126 L HN 0.269 nan 8.230 nan 0.000 0.440 127 E N -1.193 118.992 120.200 -0.025 0.000 2.427 127 E HA -0.115 4.230 4.350 -0.007 0.000 0.196 127 E C 1.524 178.116 176.600 -0.013 0.000 1.028 127 E CA 1.164 57.559 56.400 -0.009 0.000 0.864 127 E CB -0.154 29.542 29.700 -0.008 0.000 0.813 127 E HN 0.484 nan 8.360 nan 0.000 0.514 128 T N -1.359 113.179 114.554 -0.025 0.000 3.219 128 T HA 0.083 4.428 4.350 -0.007 0.000 0.249 128 T C 0.784 175.472 174.700 -0.020 0.000 1.099 128 T CA -0.281 61.804 62.100 -0.024 0.000 0.988 128 T CB -0.079 68.768 68.868 -0.034 0.000 0.999 128 T HN 0.025 nan 8.240 nan 0.000 0.550 129 N N 0.599 119.292 118.700 -0.012 0.000 2.909 129 N HA -0.131 4.605 4.740 -0.007 0.000 0.242 129 N C -0.775 174.730 175.510 -0.008 0.000 0.975 129 N CA 1.027 54.077 53.050 0.000 0.000 0.921 129 N CB -0.651 37.838 38.487 0.002 0.000 1.112 129 N HN 0.629 nan 8.380 nan 0.000 0.581 130 K N 0.221 120.601 120.400 -0.035 0.000 2.259 130 K HA 0.716 5.032 4.320 -0.007 0.000 0.252 130 K C -0.535 175.996 176.600 -0.114 0.000 0.936 130 K CA -0.449 55.804 56.287 -0.056 0.000 0.810 130 K CB 2.275 34.739 32.500 -0.060 0.000 1.143 130 K HN 0.105 nan 8.250 nan 0.000 0.427 131 A N 2.011 124.747 122.820 -0.140 0.000 2.545 131 A HA 0.338 4.653 4.320 -0.007 0.000 0.300 131 A C -0.686 176.737 177.584 -0.269 0.000 1.252 131 A CA -0.604 51.254 52.037 -0.298 0.000 0.753 131 A CB 0.602 19.394 19.000 -0.347 0.000 1.144 131 A HN 0.523 nan 8.150 nan 0.000 0.457 132 T N 4.346 118.759 114.554 -0.234 0.000 2.744 132 T HA 0.442 4.788 4.350 -0.007 0.000 0.291 132 T C 0.031 174.648 174.700 -0.138 0.000 0.957 132 T CA -0.182 61.837 62.100 -0.135 0.000 1.002 132 T CB 0.330 69.178 68.868 -0.033 0.000 0.919 132 T HN 0.425 nan 8.240 nan 0.000 0.468 133 L N 4.063 125.223 121.223 -0.105 0.000 2.307 133 L HA 0.599 4.935 4.340 -0.007 0.000 0.282 133 L C -0.099 176.894 176.870 0.205 0.000 1.051 133 L CA -0.669 54.191 54.840 0.033 0.000 0.804 133 L CB 1.412 43.511 42.059 0.066 0.000 1.197 133 L HN 0.364 nan 8.230 nan 0.000 0.431 134 V N 2.235 122.303 119.914 0.257 0.000 2.588 134 V HA 0.317 4.433 4.120 -0.007 0.000 0.304 134 V C -0.491 175.714 176.094 0.185 0.000 1.042 134 V CA -0.587 61.815 62.300 0.170 0.000 0.877 134 V CB 2.459 34.340 31.823 0.097 0.000 0.996 134 V HN 0.920 nan 8.190 nan 0.000 0.425 135 c N 5.301 123.933 118.600 0.055 0.000 2.335 135 c HA 0.638 5.204 4.570 -0.007 0.000 0.318 135 c C 0.738 174.778 174.090 -0.084 0.000 1.150 135 c CA -0.475 55.814 56.329 -0.066 0.000 1.466 135 c CB -0.193 42.185 42.510 -0.221 0.000 2.024 135 c HN 1.020 nan 8.230 nan 0.000 0.429 136 T N 4.250 118.776 114.554 -0.047 0.000 2.869 136 T HA 0.617 4.963 4.350 -0.007 0.000 0.295 136 T C -0.357 174.335 174.700 -0.014 0.000 0.987 136 T CA -0.374 61.721 62.100 -0.007 0.000 1.109 136 T CB 0.625 69.530 68.868 0.062 0.000 0.932 136 T HN 0.575 nan 8.240 nan 0.000 0.518 137 I N 2.417 123.012 120.570 0.042 0.000 2.410 137 I HA 0.384 4.550 4.170 -0.007 0.000 0.286 137 I C 0.019 176.284 176.117 0.246 0.000 1.009 137 I CA -0.744 60.608 61.300 0.087 0.000 1.111 137 I CB 1.734 39.734 38.000 0.001 0.000 1.262 137 I HN 0.621 nan 8.210 nan 0.000 0.443 138 T N 3.583 118.258 114.554 0.202 0.000 2.893 138 T HA 0.266 4.612 4.350 -0.007 0.000 0.291 138 T C -0.475 174.319 174.700 0.157 0.000 1.028 138 T CA -0.154 62.045 62.100 0.164 0.000 0.995 138 T CB 1.349 70.264 68.868 0.079 0.000 1.051 138 T HN 0.688 nan 8.240 nan 0.000 0.470 139 D N 1.783 122.215 120.400 0.054 0.000 2.705 139 D HA -0.160 4.476 4.640 -0.007 0.000 0.240 139 D C -0.565 175.799 176.300 0.106 0.000 1.137 139 D CA 0.839 54.854 54.000 0.026 0.000 0.677 139 D CB -1.315 39.507 40.800 0.037 0.000 1.049 139 D HN 0.461 nan 8.370 nan 0.000 0.427 140 F N -0.662 119.308 119.950 0.032 0.000 2.444 140 F HA 0.667 5.189 4.527 -0.009 0.000 0.342 140 F C -0.872 175.000 175.800 0.121 0.000 1.121 140 F CA -1.434 56.537 58.000 -0.048 0.000 0.997 140 F CB 1.269 40.030 39.000 -0.399 0.000 1.130 140 F HN -0.072 nan 8.300 nan 0.000 0.454 141 Y N 5.353 125.823 120.300 0.284 0.000 2.406 141 Y HA 0.645 5.191 4.550 -0.006 0.000 0.340 141 Y C -2.870 173.324 175.900 0.490 0.000 0.975 141 Y CA -2.672 55.624 58.100 0.327 0.000 1.056 141 Y CB 2.653 41.231 38.460 0.197 0.000 1.210 141 Y HN 0.464 nan 8.280 nan 0.000 0.448 142 P HA 0.191 nan 4.420 nan 0.000 0.275 142 P C -0.117 177.195 177.300 0.020 0.000 1.266 142 P CA -0.105 62.593 63.100 -0.670 0.000 0.793 142 P CB 0.731 32.107 31.700 -0.540 0.000 1.074 143 G N -0.314 108.234 108.800 -0.419 0.000 3.471 143 G HA2 0.312 4.268 3.960 -0.007 0.000 0.254 143 G HA3 0.312 4.268 3.960 -0.007 0.000 0.254 143 G C -0.625 174.239 174.900 -0.060 0.000 1.199 143 G CA 0.052 44.781 45.100 -0.618 0.000 1.683 143 G HN 0.281 nan 8.290 nan 0.000 0.625 144 V N 0.421 120.450 119.914 0.192 0.000 2.443 144 V HA 0.629 4.745 4.120 -0.007 0.000 0.293 144 V C -0.383 175.742 176.094 0.051 0.000 1.021 144 V CA -0.846 61.503 62.300 0.081 0.000 0.848 144 V CB 1.640 33.470 31.823 0.012 0.000 0.998 144 V HN 0.282 nan 8.190 nan 0.000 0.424 145 V N 2.696 122.537 119.914 -0.121 0.000 3.087 145 V HA 0.837 4.953 4.120 -0.007 0.000 0.306 145 V C -0.594 175.425 176.094 -0.125 0.000 1.187 145 V CA -0.107 62.066 62.300 -0.213 0.000 0.999 145 V CB 2.785 34.275 31.823 -0.556 0.000 1.049 145 V HN 0.756 nan 8.190 nan 0.000 0.431 146 T N 3.788 118.282 114.554 -0.101 0.000 2.856 146 T HA 0.731 5.077 4.350 -0.007 0.000 0.283 146 T C -0.750 173.900 174.700 -0.084 0.000 1.008 146 T CA -0.450 61.615 62.100 -0.059 0.000 0.997 146 T CB 1.583 70.428 68.868 -0.038 0.000 0.992 146 T HN 0.875 nan 8.240 nan 0.000 0.454 147 V N 3.697 123.577 119.914 -0.056 0.000 2.407 147 V HA 0.364 4.480 4.120 -0.007 0.000 0.291 147 V C -0.604 175.444 176.094 -0.077 0.000 1.018 147 V CA -0.953 61.282 62.300 -0.109 0.000 0.842 147 V CB 1.588 33.342 31.823 -0.115 0.000 0.996 147 V HN 0.875 nan 8.190 nan 0.000 0.426 148 D N 3.853 124.175 120.400 -0.130 0.000 2.193 148 D HA 0.391 5.027 4.640 -0.007 0.000 0.244 148 D C -0.945 175.289 176.300 -0.111 0.000 1.064 148 D CA -0.163 53.809 54.000 -0.047 0.000 0.845 148 D CB 2.234 43.020 40.800 -0.024 0.000 1.148 148 D HN 0.407 nan 8.370 nan 0.000 0.464 149 W N 1.174 122.484 121.300 0.017 0.000 2.647 149 W HA 0.426 5.084 4.660 -0.004 0.000 0.353 149 W C 0.322 176.848 176.519 0.012 0.000 1.080 149 W CA -0.709 56.653 57.345 0.029 0.000 1.208 149 W CB 1.610 31.105 29.460 0.057 0.000 1.396 149 W HN -0.094 nan 8.180 nan 0.000 0.573 150 K N 1.340 121.910 120.400 0.284 0.000 2.550 150 K HA 0.479 4.794 4.320 -0.007 0.000 0.252 150 K C -1.779 174.866 176.600 0.075 0.000 0.943 150 K CA -0.942 55.415 56.287 0.118 0.000 0.806 150 K CB 2.481 35.007 32.500 0.042 0.000 1.289 150 K HN 0.155 nan 8.250 nan 0.000 0.435 151 V N 2.944 122.817 119.914 -0.067 0.000 2.347 151 V HA 0.127 4.242 4.120 -0.007 0.000 0.280 151 V C -0.162 175.659 176.094 -0.456 0.000 1.021 151 V CA -0.357 61.755 62.300 -0.315 0.000 0.847 151 V CB 1.075 32.650 31.823 -0.414 0.000 0.990 151 V HN 0.854 nan 8.190 nan 0.000 0.444 152 D N 4.675 124.818 120.400 -0.429 0.000 2.699 152 D HA -0.184 4.451 4.640 -0.007 0.000 0.239 152 D C 1.349 177.554 176.300 -0.157 0.000 1.136 152 D CA 1.731 55.567 54.000 -0.273 0.000 0.668 152 D CB -1.071 39.590 40.800 -0.233 0.000 1.060 152 D HN 1.315 nan 8.370 nan 0.000 0.429 153 G N -1.298 107.432 108.800 -0.116 0.000 2.245 153 G HA2 -0.354 3.602 3.960 -0.007 0.000 0.264 153 G HA3 -0.354 3.602 3.960 -0.007 0.000 0.264 153 G C 0.579 175.446 174.900 -0.055 0.000 0.985 153 G CA 0.683 45.745 45.100 -0.064 0.000 0.625 153 G HN 0.556 nan 8.290 nan 0.000 0.536 154 T N 3.728 118.228 114.554 -0.091 0.000 2.738 154 T HA 0.475 4.821 4.350 -0.007 0.000 0.294 154 T C -2.202 172.484 174.700 -0.025 0.000 0.914 154 T CA -0.622 61.440 62.100 -0.064 0.000 1.052 154 T CB 1.517 70.325 68.868 -0.099 0.000 0.897 154 T HN 0.082 nan 8.240 nan 0.000 0.522 155 P HA 0.050 nan 4.420 nan 0.000 0.261 155 P C -0.375 176.956 177.300 0.051 0.000 1.183 155 P CA -0.075 63.050 63.100 0.041 0.000 0.761 155 P CB 0.393 32.111 31.700 0.031 0.000 0.785 156 V N 4.628 124.600 119.914 0.098 0.000 2.498 156 V HA 0.107 4.223 4.120 -0.007 0.000 0.279 156 V C 1.145 177.288 176.094 0.081 0.000 1.048 156 V CA 0.582 62.933 62.300 0.085 0.000 0.967 156 V CB 1.082 32.970 31.823 0.110 0.000 0.988 156 V HN 0.623 nan 8.190 nan 0.000 0.473 157 T N 2.548 117.130 114.554 0.047 0.000 3.044 157 T HA 0.173 4.519 4.350 -0.007 0.000 0.260 157 T C 0.230 174.947 174.700 0.028 0.000 1.019 157 T CA -0.341 61.785 62.100 0.044 0.000 0.921 157 T CB 0.122 69.010 68.868 0.034 0.000 1.053 157 T HN 0.725 nan 8.240 nan 0.000 0.533 158 Q N 0.412 120.217 119.800 0.008 0.000 2.248 158 Q HA 0.718 5.054 4.340 -0.007 0.000 0.263 158 Q C 1.202 177.165 176.000 -0.063 0.000 1.007 158 Q CA -0.164 55.630 55.803 -0.015 0.000 0.877 158 Q CB 1.186 29.918 28.738 -0.011 0.000 1.315 158 Q HN 0.082 nan 8.270 nan 0.000 0.454 159 G N 1.003 109.770 108.800 -0.056 0.000 4.236 159 G HA2 -0.404 3.551 3.960 -0.007 0.000 0.222 159 G HA3 -0.404 3.551 3.960 -0.007 0.000 0.222 159 G C 0.371 175.239 174.900 -0.053 0.000 1.354 159 G CA 0.365 45.414 45.100 -0.085 0.000 0.966 159 G HN 0.851 nan 8.290 nan 0.000 0.624 160 M N 1.127 120.676 119.600 -0.084 0.000 2.649 160 M HA -0.075 4.401 4.480 -0.007 0.000 0.512 160 M C 0.027 176.412 176.300 0.142 0.000 1.403 160 M CA 1.034 56.374 55.300 0.067 0.000 0.937 160 M CB -0.516 32.178 32.600 0.158 0.000 1.702 160 M HN 0.368 nan 8.290 nan 0.000 0.510 161 E N 2.810 123.128 120.200 0.196 0.000 2.103 161 E HA 0.336 4.682 4.350 -0.007 0.000 0.254 161 E C -0.624 176.176 176.600 0.333 0.000 0.940 161 E CA -0.066 56.466 56.400 0.220 0.000 0.771 161 E CB 0.771 30.573 29.700 0.169 0.000 1.153 161 E HN 0.371 nan 8.360 nan 0.000 0.428 162 T N 1.833 116.531 114.554 0.241 0.000 2.928 162 T HA 0.501 4.847 4.350 -0.007 0.000 0.284 162 T C 0.231 175.043 174.700 0.186 0.000 1.008 162 T CA -0.560 61.666 62.100 0.210 0.000 1.057 162 T CB 1.226 70.181 68.868 0.145 0.000 1.018 162 T HN 0.505 nan 8.240 nan 0.000 0.493 163 T N 0.455 115.118 114.554 0.182 0.000 2.938 163 T HA 0.570 4.916 4.350 -0.007 0.000 0.285 163 T C -0.748 174.037 174.700 0.142 0.000 1.028 163 T CA -1.080 61.121 62.100 0.168 0.000 1.005 163 T CB 1.064 70.052 68.868 0.201 0.000 1.157 163 T HN 0.398 nan 8.240 nan 0.000 0.550 164 Q N 0.957 120.837 119.800 0.134 0.000 2.288 164 Q HA 0.506 4.841 4.340 -0.007 0.000 0.254 164 Q C -2.701 173.402 176.000 0.172 0.000 0.932 164 Q CA -2.212 53.668 55.803 0.127 0.000 0.902 164 Q CB -0.613 28.189 28.738 0.107 0.000 1.203 164 Q HN 0.428 nan 8.270 nan 0.000 0.415 165 P HA 0.072 nan 4.420 nan 0.000 0.267 165 P C -0.848 176.667 177.300 0.359 0.000 1.209 165 P CA 0.166 63.447 63.100 0.301 0.000 0.763 165 P CB 0.784 32.646 31.700 0.270 0.000 0.816 166 S N 2.590 118.463 115.700 0.289 0.000 2.525 166 S HA 0.305 4.771 4.470 -0.007 0.000 0.290 166 S C 0.067 174.675 174.600 0.013 0.000 1.152 166 S CA -0.812 57.500 58.200 0.186 0.000 1.072 166 S CB 1.026 64.285 63.200 0.099 0.000 1.027 166 S HN 0.298 nan 8.310 nan 0.000 0.500 167 K N 1.599 121.851 120.400 -0.247 0.000 2.202 167 K HA 0.193 4.509 4.320 -0.007 0.000 0.264 167 K C -0.019 176.379 176.600 -0.337 0.000 1.010 167 K CA -0.150 55.740 56.287 -0.663 0.000 0.940 167 K CB 0.436 32.534 32.500 -0.670 0.000 0.983 167 K HN 0.598 nan 8.250 nan 0.000 0.475 168 Q N 0.303 119.899 119.800 -0.341 0.000 2.240 168 Q HA 0.200 4.536 4.340 -0.007 0.000 0.260 168 Q C 0.968 176.870 176.000 -0.162 0.000 1.018 168 Q CA -0.754 54.934 55.803 -0.192 0.000 0.898 168 Q CB 1.431 30.075 28.738 -0.157 0.000 1.301 168 Q HN 0.606 nan 8.270 nan 0.000 0.469 169 S N 1.434 117.070 115.700 -0.107 0.000 2.402 169 S HA -0.195 4.270 4.470 -0.007 0.000 0.233 169 S C 1.243 175.788 174.600 -0.091 0.000 1.030 169 S CA 1.775 59.923 58.200 -0.087 0.000 1.003 169 S CB -0.429 62.735 63.200 -0.060 0.000 0.813 169 S HN 0.768 nan 8.310 nan 0.000 0.477 170 N N 1.171 119.813 118.700 -0.096 0.000 2.434 170 N HA 0.013 4.748 4.740 -0.007 0.000 0.196 170 N C -0.064 175.375 175.510 -0.119 0.000 1.183 170 N CA 0.411 53.406 53.050 -0.091 0.000 0.849 170 N CB -0.638 37.806 38.487 -0.072 0.000 0.992 170 N HN 0.202 nan 8.380 nan 0.000 0.460 171 N N -0.892 117.716 118.700 -0.153 0.000 2.961 171 N HA -0.191 4.545 4.740 -0.007 0.000 0.223 171 N C -0.381 175.000 175.510 -0.216 0.000 0.866 171 N CA 1.225 54.163 53.050 -0.186 0.000 1.030 171 N CB -1.038 37.359 38.487 -0.149 0.000 1.037 171 N HN 0.509 nan 8.380 nan 0.000 0.608 172 K N -0.829 119.471 120.400 -0.167 0.000 2.140 172 K HA 0.335 4.651 4.320 -0.007 0.000 0.237 172 K C -0.097 176.285 176.600 -0.363 0.000 1.045 172 K CA -0.086 56.146 56.287 -0.092 0.000 0.896 172 K CB 0.268 32.744 32.500 -0.040 0.000 1.122 172 K HN 0.025 nan 8.250 nan 0.000 0.503 173 Y N 0.146 120.166 120.300 -0.467 0.000 2.602 173 Y HA 0.456 5.001 4.550 -0.008 0.000 0.330 173 Y C 0.270 175.653 175.900 -0.862 0.000 1.114 173 Y CA -0.862 56.791 58.100 -0.745 0.000 1.182 173 Y CB 1.600 39.400 38.460 -1.099 0.000 1.305 173 Y HN 0.441 nan 8.280 nan 0.000 0.502 174 M N 1.181 120.609 119.600 -0.288 0.000 2.622 174 M HA 0.983 5.459 4.480 -0.007 0.000 0.276 174 M C -1.920 174.521 176.300 0.235 0.000 1.265 174 M CA -0.675 54.648 55.300 0.038 0.000 0.850 174 M CB 2.953 35.568 32.600 0.025 0.000 1.720 174 M HN 0.779 nan 8.290 nan 0.000 0.465 175 A N 0.921 123.913 122.820 0.286 0.000 2.452 175 A HA 0.782 5.098 4.320 -0.007 0.000 0.294 175 A C -1.363 176.301 177.584 0.133 0.000 1.010 175 A CA -0.042 52.131 52.037 0.227 0.000 0.613 175 A CB 0.790 19.964 19.000 0.290 0.000 1.363 175 A HN 1.662 nan 8.150 nan 0.000 0.463 176 S N -0.492 115.256 115.700 0.080 0.000 2.618 176 S HA 0.902 5.367 4.470 -0.007 0.000 0.277 176 S C -0.660 173.903 174.600 -0.061 0.000 1.138 176 S CA -0.185 57.982 58.200 -0.055 0.000 0.844 176 S CB 1.747 64.829 63.200 -0.197 0.000 1.127 176 S HN 1.829 nan 8.310 nan 0.000 0.474 177 S N 0.307 115.936 115.700 -0.118 0.000 2.538 177 S HA 0.718 5.184 4.470 -0.007 0.000 0.288 177 S C -1.917 172.741 174.600 0.097 0.000 1.108 177 S CA -0.562 57.702 58.200 0.106 0.000 0.971 177 S CB 0.497 63.828 63.200 0.218 0.000 1.041 177 S HN 0.584 nan 8.310 nan 0.000 0.483 178 Y N 2.533 123.003 120.300 0.282 0.000 2.409 178 Y HA 0.674 5.226 4.550 0.003 0.000 0.339 178 Y C -0.215 175.658 175.900 -0.045 0.000 1.033 178 Y CA -0.964 57.236 58.100 0.166 0.000 1.094 178 Y CB 1.428 39.927 38.460 0.065 0.000 1.210 178 Y HN 0.491 nan 8.280 nan 0.000 0.456 179 L N 3.148 124.291 121.223 -0.134 0.000 2.388 179 L HA 0.571 4.907 4.340 -0.007 0.000 0.267 179 L C -0.928 175.787 176.870 -0.258 0.000 0.995 179 L CA 0.015 54.534 54.840 -0.536 0.000 0.864 179 L CB 0.929 42.180 42.059 -1.347 0.000 1.216 179 L HN 0.645 nan 8.230 nan 0.000 0.430 180 T N 5.351 119.811 114.554 -0.158 0.000 2.895 180 T HA 0.888 5.234 4.350 -0.007 0.000 0.283 180 T C -0.674 173.976 174.700 -0.083 0.000 1.014 180 T CA -0.429 61.610 62.100 -0.102 0.000 1.037 180 T CB 1.613 70.440 68.868 -0.068 0.000 1.006 180 T HN 0.488 nan 8.240 nan 0.000 0.468 181 L N -1.008 120.183 121.223 -0.053 0.000 3.140 181 L HA 0.658 4.993 4.340 -0.007 0.000 0.297 181 L C -0.066 176.811 176.870 0.011 0.000 0.958 181 L CA -1.357 53.480 54.840 -0.005 0.000 1.030 181 L CB 0.253 42.334 42.059 0.038 0.000 1.612 181 L HN 0.670 nan 8.230 nan 0.000 0.363 182 T N -2.274 112.309 114.554 0.049 0.000 2.918 182 T HA 0.707 5.053 4.350 -0.007 0.000 0.283 182 T C 1.105 175.869 174.700 0.107 0.000 1.001 182 T CA -0.107 62.025 62.100 0.053 0.000 1.041 182 T CB 1.584 70.481 68.868 0.048 0.000 1.028 182 T HN 1.046 nan 8.240 nan 0.000 0.511 183 A N 1.553 124.430 122.820 0.096 0.000 1.892 183 A HA -0.126 4.190 4.320 -0.007 0.000 0.218 183 A C 2.471 180.173 177.584 0.196 0.000 1.188 183 A CA 1.605 53.741 52.037 0.165 0.000 0.631 183 A CB -0.844 18.221 19.000 0.107 0.000 0.822 183 A HN 0.815 nan 8.150 nan 0.000 0.447 184 R N -0.030 120.541 120.500 0.117 0.000 2.096 184 R HA -0.149 4.187 4.340 -0.007 0.000 0.240 184 R C 2.083 178.440 176.300 0.096 0.000 1.139 184 R CA 2.000 58.150 56.100 0.084 0.000 0.952 184 R CB -0.587 29.743 30.300 0.051 0.000 0.854 184 R HN 0.777 nan 8.270 nan 0.000 0.436 185 E N -0.813 119.469 120.200 0.136 0.000 2.038 185 E HA -0.238 4.108 4.350 -0.007 0.000 0.195 185 E C 1.697 178.466 176.600 0.282 0.000 1.000 185 E CA 1.228 57.739 56.400 0.185 0.000 0.803 185 E CB -0.387 29.438 29.700 0.209 0.000 0.750 185 E HN 0.457 nan 8.360 nan 0.000 0.448 186 W N 2.012 123.375 121.300 0.105 0.000 2.317 186 W HA -0.260 4.396 4.660 -0.007 0.000 0.318 186 W C 0.964 177.575 176.519 0.153 0.000 1.227 186 W CA 1.699 59.094 57.345 0.082 0.000 1.269 186 W CB 0.004 29.439 29.460 -0.042 0.000 1.155 186 W HN 0.081 nan 8.180 nan 0.000 0.484 187 E N 0.092 120.296 120.200 0.005 0.000 2.512 187 E HA -0.119 4.227 4.350 -0.007 0.000 0.195 187 E C 1.698 178.231 176.600 -0.112 0.000 1.083 187 E CA 0.260 56.593 56.400 -0.112 0.000 0.873 187 E CB -0.023 29.694 29.700 0.029 0.000 0.897 187 E HN 0.066 nan 8.360 nan 0.000 0.514 188 R N -0.319 120.119 120.500 -0.104 0.000 2.206 188 R HA 0.140 4.476 4.340 -0.007 0.000 0.198 188 R C 0.700 176.769 176.300 -0.384 0.000 0.986 188 R CA 0.715 56.679 56.100 -0.227 0.000 1.029 188 R CB 0.386 30.523 30.300 -0.271 0.000 0.966 188 R HN 0.148 nan 8.270 nan 0.000 0.487 189 H N -2.119 116.904 119.070 -0.078 0.000 3.065 189 H HA 0.366 4.917 4.556 -0.008 0.000 0.279 189 H C 0.622 175.810 175.328 -0.232 0.000 1.594 189 H CA 0.286 56.218 56.048 -0.192 0.000 1.547 189 H CB 1.768 31.308 29.762 -0.371 0.000 1.771 189 H HN 0.029 nan 8.280 nan 0.000 0.871 190 S N -0.942 114.673 115.700 -0.141 0.000 3.186 190 S HA 0.053 4.519 4.470 -0.007 0.000 0.253 190 S C 0.780 175.298 174.600 -0.136 0.000 1.071 190 S CA -0.136 57.992 58.200 -0.119 0.000 0.796 190 S CB 0.331 63.487 63.200 -0.073 0.000 0.818 190 S HN 0.404 nan 8.310 nan 0.000 0.498 191 S N 0.545 116.095 115.700 -0.250 0.000 2.462 191 S HA 0.698 5.164 4.470 -0.007 0.000 0.294 191 S C -1.848 172.527 174.600 -0.375 0.000 1.144 191 S CA -0.564 57.536 58.200 -0.167 0.000 1.088 191 S CB 0.444 63.587 63.200 -0.095 0.000 1.009 191 S HN 0.372 nan 8.310 nan 0.000 0.484 192 Y N 2.235 122.604 120.300 0.114 0.000 2.329 192 Y HA 0.537 5.083 4.550 -0.008 0.000 0.328 192 Y C 0.277 176.312 175.900 0.225 0.000 0.992 192 Y CA -0.615 57.618 58.100 0.222 0.000 1.151 192 Y CB 2.057 40.736 38.460 0.365 0.000 1.150 192 Y HN 0.643 nan 8.280 nan 0.000 0.450 193 S N 2.422 118.305 115.700 0.305 0.000 2.513 193 S HA 0.639 5.104 4.470 -0.007 0.000 0.299 193 S C -1.342 173.210 174.600 -0.081 0.000 1.087 193 S CA -0.530 57.736 58.200 0.110 0.000 1.012 193 S CB 1.062 64.280 63.200 0.030 0.000 1.044 193 S HN 0.821 nan 8.310 nan 0.000 0.485 194 c N 6.799 125.179 118.600 -0.367 0.000 2.322 194 c HA 0.687 5.253 4.570 -0.007 0.000 0.324 194 c C -0.824 173.013 174.090 -0.422 0.000 1.249 194 c CA -0.430 55.433 56.329 -0.777 0.000 1.453 194 c CB 0.092 41.936 42.510 -1.110 0.000 2.145 194 c HN 0.867 nan 8.230 nan 0.000 0.466 195 Q N 5.522 125.120 119.800 -0.338 0.000 2.357 195 Q HA 0.575 4.910 4.340 -0.007 0.000 0.266 195 Q C -1.212 174.670 176.000 -0.196 0.000 1.021 195 Q CA -0.587 55.093 55.803 -0.206 0.000 0.784 195 Q CB 1.511 30.175 28.738 -0.123 0.000 1.243 195 Q HN 0.547 nan 8.270 nan 0.000 0.465 196 V N 2.785 122.590 119.914 -0.182 0.000 2.498 196 V HA 0.248 4.364 4.120 -0.007 0.000 0.279 196 V C 0.267 176.294 176.094 -0.112 0.000 1.048 196 V CA -0.115 62.082 62.300 -0.171 0.000 0.967 196 V CB 1.409 33.108 31.823 -0.205 0.000 0.988 196 V HN 0.815 nan 8.190 nan 0.000 0.473 197 T N 4.756 119.246 114.554 -0.106 0.000 2.743 197 T HA 0.330 4.675 4.350 -0.007 0.000 0.292 197 T C -0.412 174.270 174.700 -0.030 0.000 0.972 197 T CA -0.082 61.982 62.100 -0.060 0.000 0.967 197 T CB -0.258 68.574 68.868 -0.060 0.000 0.926 197 T HN 0.774 nan 8.240 nan 0.000 0.459 198 H N 3.816 122.813 119.070 -0.122 0.000 3.036 198 H HA 0.331 4.883 4.556 -0.007 0.000 0.295 198 H C -0.039 175.262 175.328 -0.045 0.000 1.124 198 H CA -0.316 55.659 56.048 -0.122 0.000 1.507 198 H CB 0.384 30.055 29.762 -0.152 0.000 1.591 198 H HN 0.782 nan 8.280 nan 0.000 0.510 199 E N 1.422 121.509 120.200 -0.188 0.000 3.143 199 E HA -0.188 4.158 4.350 -0.007 0.000 0.257 199 E C 0.878 177.366 176.600 -0.187 0.000 1.397 199 E CA 1.415 57.698 56.400 -0.195 0.000 1.881 199 E CB -1.356 28.213 29.700 -0.218 0.000 2.023 199 E HN 0.765 nan 8.360 nan 0.000 0.533 200 G N 0.464 109.081 108.800 -0.305 0.000 3.379 200 G HA2 0.138 4.093 3.960 -0.007 0.000 0.253 200 G HA3 0.138 4.093 3.960 -0.007 0.000 0.253 200 G C -0.524 174.013 174.900 -0.604 0.000 1.262 200 G CA 0.290 45.143 45.100 -0.412 0.000 0.959 200 G HN 0.268 nan 8.290 nan 0.000 0.524 201 H N -0.104 118.940 119.070 -0.044 0.000 2.782 201 H HA 0.303 4.855 4.556 -0.007 0.000 0.347 201 H C -0.841 174.467 175.328 -0.034 0.000 1.038 201 H CA -0.439 55.590 56.048 -0.032 0.000 1.255 201 H CB 1.814 31.564 29.762 -0.020 0.000 1.623 201 H HN -0.048 nan 8.280 nan 0.000 0.525 202 T N 3.323 117.915 114.554 0.063 0.000 2.770 202 T HA 0.212 4.558 4.350 -0.007 0.000 0.297 202 T C 0.520 175.217 174.700 -0.006 0.000 0.997 202 T CA -0.611 61.492 62.100 0.005 0.000 0.949 202 T CB 0.701 69.555 68.868 -0.024 0.000 0.941 202 T HN 0.209 nan 8.240 nan 0.000 0.457 203 V N 4.306 124.204 119.914 -0.027 0.000 2.372 203 V HA 0.237 4.353 4.120 -0.007 0.000 0.261 203 V C 0.647 176.690 176.094 -0.084 0.000 1.055 203 V CA -0.640 61.632 62.300 -0.047 0.000 0.930 203 V CB 0.273 32.066 31.823 -0.050 0.000 1.031 203 V HN 0.837 nan 8.190 nan 0.000 0.479 204 E N 4.858 125.013 120.200 -0.075 0.000 2.318 204 E HA 0.530 4.876 4.350 -0.007 0.000 0.265 204 E C -0.376 176.164 176.600 -0.099 0.000 1.069 204 E CA -0.816 55.527 56.400 -0.096 0.000 0.893 204 E CB 1.139 30.799 29.700 -0.067 0.000 1.076 204 E HN 0.612 nan 8.360 nan 0.000 0.414 205 K N 1.968 122.295 120.400 -0.122 0.000 2.656 205 K HA 0.312 4.628 4.320 -0.007 0.000 0.253 205 K C -1.710 174.847 176.600 -0.072 0.000 1.002 205 K CA -0.371 55.852 56.287 -0.106 0.000 0.880 205 K CB 1.449 33.862 32.500 -0.146 0.000 1.232 205 K HN 0.512 nan 8.250 nan 0.000 0.456 206 S N 2.517 118.206 115.700 -0.019 0.000 2.759 206 S HA 0.807 5.273 4.470 -0.007 0.000 0.310 206 S C -1.349 173.297 174.600 0.076 0.000 1.123 206 S CA -0.883 57.343 58.200 0.043 0.000 0.959 206 S CB 1.021 64.242 63.200 0.034 0.000 1.172 206 S HN 0.553 nan 8.310 nan 0.000 0.539 207 L N -1.324 119.982 121.223 0.138 0.000 2.643 207 L HA 0.717 5.053 4.340 -0.007 0.000 0.256 207 L C -0.794 176.185 176.870 0.182 0.000 0.931 207 L CA -0.672 54.263 54.840 0.158 0.000 0.895 207 L CB 1.770 43.955 42.059 0.210 0.000 1.430 207 L HN 0.481 nan 8.230 nan 0.000 0.419 208 S N 1.563 117.340 115.700 0.127 0.000 2.532 208 S HA 0.361 4.826 4.470 -0.007 0.000 0.318 208 S C 1.013 175.677 174.600 0.107 0.000 1.083 208 S CA -0.571 57.685 58.200 0.095 0.000 1.131 208 S CB 0.616 63.841 63.200 0.043 0.000 0.973 208 S HN 0.924 nan 8.310 nan 0.000 0.468 209 R N 3.995 124.570 120.500 0.125 0.000 2.073 209 R HA 0.101 4.436 4.340 -0.007 0.000 0.234 209 R C 0.548 176.876 176.300 0.046 0.000 1.134 209 R CA 1.532 57.705 56.100 0.122 0.000 0.952 209 R CB -0.469 29.853 30.300 0.036 0.000 0.850 209 R HN 0.593 nan 8.270 nan 0.000 0.433 210 A N 0.000 122.808 122.820 -0.019 0.000 2.254 210 A HA 0.000 4.316 4.320 -0.007 0.000 0.244 210 A CA 0.000 52.023 52.037 -0.024 0.000 0.836 210 A CB 0.000 18.974 19.000 -0.044 0.000 0.831 210 A HN 0.000 nan 8.150 nan 0.000 0.486