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 2yyo_1_A DATA FIRST_RESID 6 DATA SEQUENCE SGFKHILVDG DTLSYHGNSG EVGCYVASRP LTKDSNYFEV SIVDSGVRGT DATA SEQUENCE IAVGLVPQYY SLDHQPGWLP DSVAYHADDG KLYNGRAKGR QFGSKCNSGD DATA SEQUENCE RIGCGIEPVS FDVQTAQIFF TKNGKRVGST IXPXSPDGLF PAVGXHSLGE DATA SEQUENCE EVRLHLNAEL 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 6 S HA 0.000 nan 4.470 nan 0.000 0.327 6 S C 0.000 174.463 174.600 -0.229 0.000 1.055 6 S CA 0.000 58.053 58.200 -0.245 0.000 1.107 6 S CB 0.000 62.994 63.200 -0.343 0.000 0.593 7 G N 1.002 109.680 108.800 -0.203 0.000 2.368 7 G HA2 0.480 4.430 3.960 -0.016 0.000 0.303 7 G HA3 0.480 4.430 3.960 -0.016 0.000 0.303 7 G C -1.546 173.328 174.900 -0.044 0.000 1.590 7 G CA -0.029 44.952 45.100 -0.199 0.000 0.938 7 G HN 1.249 nan 8.290 nan 0.000 0.675 8 F N -1.303 118.564 119.950 -0.139 0.000 2.665 8 F HA 0.870 5.388 4.527 -0.015 0.000 0.308 8 F C -0.877 174.886 175.800 -0.063 0.000 1.112 8 F CA -1.416 56.550 58.000 -0.057 0.000 0.972 8 F CB 1.690 40.741 39.000 0.085 0.000 1.295 8 F HN 0.511 nan 8.300 nan 0.000 0.440 9 K N 1.166 121.623 120.400 0.096 0.000 2.422 9 K HA 0.414 4.724 4.320 -0.016 0.000 0.251 9 K C -0.840 175.769 176.600 0.015 0.000 0.933 9 K CA -1.076 55.148 56.287 -0.104 0.000 0.798 9 K CB 1.294 33.666 32.500 -0.213 0.000 1.238 9 K HN 0.868 nan 8.250 nan 0.000 0.428 10 H N 0.217 119.326 119.070 0.065 0.000 2.861 10 H HA -0.187 4.360 4.556 -0.016 0.000 0.289 10 H C -0.649 174.681 175.328 0.003 0.000 1.176 10 H CA 0.939 56.987 56.048 -0.000 0.000 1.146 10 H CB -1.375 28.356 29.762 -0.052 0.000 1.330 10 H HN 0.470 nan 8.280 nan 0.000 0.379 11 I N 0.921 121.617 120.570 0.209 0.000 2.534 11 I HA 0.214 4.374 4.170 -0.016 0.000 0.288 11 I C 0.190 176.392 176.117 0.142 0.000 1.077 11 I CA -0.593 60.809 61.300 0.170 0.000 1.051 11 I CB 2.370 40.474 38.000 0.173 0.000 1.234 11 I HN -0.114 nan 8.210 nan 0.000 0.425 12 L N 6.472 127.716 121.223 0.035 0.000 2.292 12 L HA 0.498 4.829 4.340 -0.016 0.000 0.284 12 L C -0.543 176.264 176.870 -0.105 0.000 1.065 12 L CA -0.796 54.032 54.840 -0.019 0.000 0.806 12 L CB 1.535 43.560 42.059 -0.056 0.000 1.175 12 L HN 0.270 nan 8.230 nan 0.000 0.431 13 V N 2.389 122.225 119.914 -0.131 0.000 2.378 13 V HA 0.251 4.362 4.120 -0.016 0.000 0.288 13 V C -0.496 175.529 176.094 -0.115 0.000 1.016 13 V CA -0.427 61.726 62.300 -0.244 0.000 0.840 13 V CB 1.669 33.199 31.823 -0.488 0.000 0.994 13 V HN 0.630 nan 8.190 nan 0.000 0.431 14 D N 4.095 124.428 120.400 -0.112 0.000 2.438 14 D HA 0.527 5.158 4.640 -0.016 0.000 0.257 14 D C 0.715 176.969 176.300 -0.077 0.000 1.148 14 D CA 1.028 54.988 54.000 -0.067 0.000 0.902 14 D CB 1.254 42.025 40.800 -0.049 0.000 1.062 14 D HN 0.757 nan 8.370 nan 0.000 0.518 15 G N 4.428 113.187 108.800 -0.068 0.000 2.543 15 G HA2 -0.308 3.642 3.960 -0.016 0.000 0.286 15 G HA3 -0.308 3.642 3.960 -0.016 0.000 0.286 15 G C 0.641 175.476 174.900 -0.109 0.000 1.153 15 G CA 0.287 45.349 45.100 -0.064 0.000 0.968 15 G HN 0.510 nan 8.290 nan 0.000 0.544 16 D N 1.440 121.773 120.400 -0.112 0.000 2.339 16 D HA 0.180 4.811 4.640 -0.016 0.000 0.217 16 D C 0.774 176.942 176.300 -0.220 0.000 1.050 16 D CA 1.000 54.899 54.000 -0.169 0.000 0.856 16 D CB 0.132 40.850 40.800 -0.137 0.000 0.922 16 D HN 0.313 nan 8.370 nan 0.000 0.518 17 T N 1.646 116.095 114.554 -0.175 0.000 2.771 17 T HA 0.350 4.691 4.350 -0.016 0.000 0.291 17 T C -0.086 174.492 174.700 -0.204 0.000 0.954 17 T CA -0.452 61.549 62.100 -0.164 0.000 1.045 17 T CB 1.394 70.204 68.868 -0.097 0.000 0.917 17 T HN -0.176 nan 8.240 nan 0.000 0.484 18 L N 3.431 124.522 121.223 -0.219 0.000 2.333 18 L HA 0.530 4.861 4.340 -0.016 0.000 0.280 18 L C 0.081 176.891 176.870 -0.100 0.000 1.004 18 L CA -0.211 54.491 54.840 -0.230 0.000 0.820 18 L CB 1.764 43.619 42.059 -0.341 0.000 1.247 18 L HN 0.597 nan 8.230 nan 0.000 0.416 19 S N 2.062 117.737 115.700 -0.043 0.000 2.502 19 S HA 0.451 4.912 4.470 -0.016 0.000 0.304 19 S C -0.837 173.838 174.600 0.124 0.000 1.097 19 S CA -0.587 57.640 58.200 0.045 0.000 1.045 19 S CB 1.155 64.382 63.200 0.045 0.000 1.019 19 S HN 0.391 nan 8.310 nan 0.000 0.481 20 Y N 3.450 123.781 120.300 0.050 0.000 2.597 20 Y HA 0.100 4.640 4.550 -0.015 0.000 0.336 20 Y C 0.595 176.588 175.900 0.155 0.000 1.216 20 Y CA 0.796 58.950 58.100 0.090 0.000 1.463 20 Y CB 0.324 38.815 38.460 0.050 0.000 1.303 20 Y HN 0.777 nan 8.280 nan 0.000 0.576 21 H N 4.655 123.329 119.070 -0.660 0.000 2.696 21 H HA 0.354 4.900 4.556 -0.016 0.000 0.221 21 H C -0.925 174.080 175.328 -0.540 0.000 1.399 21 H CA 0.184 55.974 56.048 -0.430 0.000 1.408 21 H CB -0.034 29.646 29.762 -0.137 0.000 1.853 21 H HN 0.930 nan 8.280 nan 0.000 0.546 22 G N 1.225 109.390 108.800 -1.058 0.000 2.680 22 G HA2 0.281 4.231 3.960 -0.016 0.000 0.290 22 G HA3 0.281 4.231 3.960 -0.016 0.000 0.290 22 G C -1.039 173.689 174.900 -0.286 0.000 1.355 22 G CA -0.776 43.932 45.100 -0.653 0.000 0.903 22 G HN 0.323 nan 8.290 nan 0.000 0.474 23 N N 0.067 118.655 118.700 -0.186 0.000 2.321 23 N HA 0.412 5.143 4.740 -0.016 0.000 0.299 23 N C -0.022 175.477 175.510 -0.018 0.000 1.048 23 N CA -0.226 52.784 53.050 -0.067 0.000 0.836 23 N CB 1.894 40.342 38.487 -0.065 0.000 1.269 23 N HN 0.642 nan 8.380 nan 0.000 0.486 24 S N 1.141 116.849 115.700 0.013 0.000 4.216 24 S HA -0.219 4.242 4.470 -0.016 0.000 0.260 24 S C 1.218 175.837 174.600 0.032 0.000 0.746 24 S CA 1.281 59.490 58.200 0.014 0.000 1.304 24 S CB -1.246 61.957 63.200 0.004 0.000 1.988 24 S HN 1.081 nan 8.310 nan 0.000 0.386 25 G N 3.249 112.077 108.800 0.048 0.000 2.166 25 G HA2 -0.286 3.664 3.960 -0.016 0.000 0.260 25 G HA3 -0.286 3.664 3.960 -0.016 0.000 0.260 25 G C -0.197 174.843 174.900 0.234 0.000 0.986 25 G CA 0.686 45.858 45.100 0.119 0.000 0.683 25 G HN 0.861 nan 8.290 nan 0.000 0.527 26 E N -0.148 120.143 120.200 0.153 0.000 2.289 26 E HA 0.437 4.777 4.350 -0.016 0.000 0.278 26 E C 0.307 177.026 176.600 0.199 0.000 1.032 26 E CA -0.587 55.824 56.400 0.017 0.000 0.854 26 E CB 1.730 31.143 29.700 -0.479 0.000 1.046 26 E HN 0.109 nan 8.360 nan 0.000 0.409 27 V N 2.866 122.806 119.914 0.044 0.000 2.498 27 V HA 0.358 4.468 4.120 -0.016 0.000 0.279 27 V C 0.649 176.838 176.094 0.159 0.000 1.048 27 V CA -0.415 61.833 62.300 -0.087 0.000 0.967 27 V CB 1.464 33.088 31.823 -0.331 0.000 0.988 27 V HN 0.759 nan 8.190 nan 0.000 0.473 28 G N 2.707 111.660 108.800 0.255 0.000 2.356 28 G HA2 0.524 4.475 3.960 -0.016 0.000 0.322 28 G HA3 0.524 4.475 3.960 -0.016 0.000 0.322 28 G C -0.925 174.068 174.900 0.156 0.000 1.125 28 G CA -0.307 44.969 45.100 0.294 0.000 0.885 28 G HN 0.866 nan 8.290 nan 0.000 0.467 29 C N 2.750 122.148 119.300 0.164 0.000 2.698 29 C HA 0.822 5.273 4.460 -0.016 0.000 0.309 29 C C -1.466 173.665 174.990 0.235 0.000 1.186 29 C CA -1.025 58.083 59.018 0.151 0.000 1.474 29 C CB 0.719 28.535 27.740 0.128 0.000 2.020 29 C HN 0.772 nan 8.230 nan 0.000 0.474 30 Y N 4.445 124.791 120.300 0.078 0.000 2.406 30 Y HA 0.735 5.275 4.550 -0.016 0.000 0.340 30 Y C -1.215 174.704 175.900 0.032 0.000 0.975 30 Y CA -0.583 57.563 58.100 0.076 0.000 1.056 30 Y CB 1.640 40.071 38.460 -0.048 0.000 1.210 30 Y HN 0.541 nan 8.280 nan 0.000 0.448 31 V N 6.190 125.793 119.914 -0.519 0.000 2.487 31 V HA 0.724 4.834 4.120 -0.016 0.000 0.298 31 V C 0.147 175.876 176.094 -0.608 0.000 1.028 31 V CA -0.712 61.359 62.300 -0.381 0.000 0.860 31 V CB 1.146 32.835 31.823 -0.225 0.000 0.991 31 V HN 1.022 nan 8.190 nan 0.000 0.427 32 A N 3.693 126.322 122.820 -0.319 0.000 2.448 32 A HA 0.410 4.721 4.320 -0.016 0.000 0.239 32 A C 1.459 178.990 177.584 -0.088 0.000 1.080 32 A CA 0.404 52.346 52.037 -0.159 0.000 0.779 32 A CB 0.212 19.198 19.000 -0.023 0.000 1.026 32 A HN 0.890 nan 8.150 nan 0.000 0.499 33 S N 0.474 116.155 115.700 -0.031 0.000 2.371 33 S HA -0.007 4.454 4.470 -0.016 0.000 0.224 33 S C 0.965 175.656 174.600 0.153 0.000 1.029 33 S CA 0.846 59.044 58.200 -0.003 0.000 0.978 33 S CB -0.095 63.106 63.200 0.001 0.000 0.833 33 S HN 0.653 nan 8.310 nan 0.000 0.466 34 R N 1.379 121.984 120.500 0.175 0.000 2.664 34 R HA 0.439 4.769 4.340 -0.016 0.000 0.286 34 R C -2.829 173.498 176.300 0.045 0.000 0.967 34 R CA -2.241 53.964 56.100 0.174 0.000 0.933 34 R CB 0.787 31.115 30.300 0.048 0.000 1.146 34 R HN 0.186 nan 8.270 nan 0.000 0.468 35 P HA 0.207 nan 4.420 nan 0.000 0.276 35 P C -0.167 176.965 177.300 -0.280 0.000 1.261 35 P CA -0.467 62.188 63.100 -0.742 0.000 0.800 35 P CB 0.845 31.898 31.700 -1.079 0.000 1.066 36 L N 0.599 121.715 121.223 -0.178 0.000 2.464 36 L HA 0.283 4.613 4.340 -0.016 0.000 0.264 36 L C 1.408 178.294 176.870 0.026 0.000 1.199 36 L CA 0.312 55.153 54.840 0.001 0.000 0.818 36 L CB 0.197 42.340 42.059 0.140 0.000 1.102 36 L HN 0.572 nan 8.230 nan 0.000 0.473 37 T N -2.622 111.858 114.554 -0.124 0.000 2.858 37 T HA 0.253 4.593 4.350 -0.016 0.000 0.285 37 T C 0.599 174.607 174.700 -1.153 0.000 1.052 37 T CA -0.925 60.878 62.100 -0.495 0.000 1.009 37 T CB 1.829 70.518 68.868 -0.299 0.000 1.241 37 T HN 0.568 nan 8.240 nan 0.000 0.542 38 K N 0.064 119.603 120.400 -1.434 0.000 2.063 38 K HA -0.166 4.144 4.320 -0.016 0.000 0.208 38 K C 1.333 177.676 176.600 -0.429 0.000 1.048 38 K CA 1.950 57.540 56.287 -1.162 0.000 0.928 38 K CB -0.263 31.893 32.500 -0.572 0.000 0.713 38 K HN 0.567 nan 8.250 nan 0.000 0.442 39 D N 0.005 120.228 120.400 -0.294 0.000 2.084 39 D HA -0.091 4.539 4.640 -0.016 0.000 0.199 39 D C 0.663 176.925 176.300 -0.063 0.000 0.981 39 D CA 0.938 54.861 54.000 -0.127 0.000 0.841 39 D CB -0.172 40.570 40.800 -0.096 0.000 0.997 39 D HN 0.027 nan 8.370 nan 0.000 0.454 40 S N 1.468 117.126 115.700 -0.071 0.000 3.729 40 S HA 0.050 4.511 4.470 -0.016 0.000 0.235 40 S C 0.617 175.247 174.600 0.049 0.000 1.367 40 S CA -0.619 57.588 58.200 0.012 0.000 0.907 40 S CB -0.680 62.521 63.200 0.002 0.000 1.471 40 S HN 0.190 nan 8.310 nan 0.000 0.476 41 N N 2.945 121.725 118.700 0.134 0.000 2.214 41 N HA 0.066 4.796 4.740 -0.016 0.000 0.214 41 N C -0.542 175.166 175.510 0.330 0.000 1.132 41 N CA -0.247 52.966 53.050 0.272 0.000 0.856 41 N CB 0.014 38.735 38.487 0.390 0.000 1.020 41 N HN 0.584 nan 8.380 nan 0.000 0.509 42 Y N 0.800 121.183 120.300 0.138 0.000 2.519 42 Y HA 0.545 5.085 4.550 -0.016 0.000 0.336 42 Y C -1.989 174.031 175.900 0.200 0.000 1.089 42 Y CA -1.737 56.425 58.100 0.102 0.000 1.025 42 Y CB 1.126 39.658 38.460 0.120 0.000 1.318 42 Y HN 0.017 nan 8.280 nan 0.000 0.452 43 F N 1.898 121.460 119.950 -0.648 0.000 2.645 43 F HA 0.837 5.358 4.527 -0.010 0.000 0.310 43 F C -1.687 173.726 175.800 -0.645 0.000 1.102 43 F CA -0.854 56.861 58.000 -0.476 0.000 0.952 43 F CB 1.924 40.802 39.000 -0.204 0.000 1.326 43 F HN 0.478 nan 8.300 nan 0.000 0.456 44 E N 1.312 121.312 120.200 -0.334 0.000 2.312 44 E HA 0.689 5.030 4.350 -0.016 0.000 0.267 44 E C -1.696 174.913 176.600 0.015 0.000 0.894 44 E CA -1.371 54.855 56.400 -0.290 0.000 0.773 44 E CB 3.282 32.912 29.700 -0.117 0.000 1.241 44 E HN 0.523 nan 8.360 nan 0.000 0.432 45 V N 1.634 121.542 119.914 -0.009 0.000 2.531 45 V HA 0.278 4.389 4.120 -0.016 0.000 0.301 45 V C -0.604 175.524 176.094 0.057 0.000 1.034 45 V CA -0.692 61.624 62.300 0.026 0.000 0.865 45 V CB 1.892 33.738 31.823 0.038 0.000 0.995 45 V HN 0.587 nan 8.190 nan 0.000 0.424 46 S N 5.405 121.145 115.700 0.066 0.000 2.442 46 S HA 0.603 5.064 4.470 -0.016 0.000 0.297 46 S C -0.115 174.507 174.600 0.037 0.000 1.131 46 S CA -0.396 57.861 58.200 0.096 0.000 1.092 46 S CB 0.926 64.247 63.200 0.202 0.000 0.998 46 S HN 0.547 nan 8.310 nan 0.000 0.478 47 I N 3.782 124.377 120.570 0.041 0.000 2.379 47 I HA 0.092 4.252 4.170 -0.016 0.000 0.290 47 I C 0.954 177.086 176.117 0.024 0.000 1.063 47 I CA -0.207 61.109 61.300 0.025 0.000 1.351 47 I CB 0.797 38.817 38.000 0.033 0.000 1.410 47 I HN 0.458 nan 8.210 nan 0.000 0.505 48 V N 4.176 124.097 119.914 0.013 0.000 2.599 48 V HA 0.024 4.134 4.120 -0.016 0.000 0.245 48 V C 0.437 176.539 176.094 0.014 0.000 1.046 48 V CA 1.329 63.637 62.300 0.014 0.000 1.065 48 V CB -0.275 31.550 31.823 0.005 0.000 0.703 48 V HN 0.778 nan 8.190 nan 0.000 0.464 49 D N -1.289 119.117 120.400 0.011 0.000 2.966 49 D HA 0.173 4.804 4.640 -0.016 0.000 0.222 49 D C 0.653 176.957 176.300 0.006 0.000 1.292 49 D CA 0.449 54.455 54.000 0.011 0.000 0.907 49 D CB 2.175 42.983 40.800 0.013 0.000 1.621 49 D HN 0.107 nan 8.370 nan 0.000 0.557 50 S N 1.723 117.424 115.700 0.003 0.000 2.562 50 S HA 0.345 4.805 4.470 -0.016 0.000 0.221 50 S C 1.325 175.912 174.600 -0.022 0.000 0.975 50 S CA 0.756 58.952 58.200 -0.007 0.000 0.918 50 S CB -0.276 62.923 63.200 -0.001 0.000 0.772 50 S HN 0.997 nan 8.310 nan 0.000 0.531 51 G N 0.967 109.759 108.800 -0.014 0.000 2.601 51 G HA2 -0.292 3.659 3.960 -0.016 0.000 0.252 51 G HA3 -0.292 3.659 3.960 -0.016 0.000 0.252 51 G C 0.553 175.433 174.900 -0.033 0.000 1.294 51 G CA -0.098 44.989 45.100 -0.022 0.000 0.912 51 G HN 0.731 nan 8.290 nan 0.000 0.574 52 V N 0.487 120.371 119.914 -0.050 0.000 2.453 52 V HA -0.026 4.084 4.120 -0.016 0.000 0.247 52 V C 2.611 178.669 176.094 -0.059 0.000 1.048 52 V CA 2.874 65.144 62.300 -0.051 0.000 1.049 52 V CB -0.410 31.377 31.823 -0.060 0.000 0.672 52 V HN 0.619 nan 8.190 nan 0.000 0.457 53 R N -0.957 119.493 120.500 -0.083 0.000 2.446 53 R HA 0.305 4.635 4.340 -0.016 0.000 0.254 53 R C 1.491 177.758 176.300 -0.054 0.000 0.918 53 R CA 0.589 56.645 56.100 -0.074 0.000 1.069 53 R CB 0.786 31.021 30.300 -0.109 0.000 1.194 53 R HN 0.491 nan 8.270 nan 0.000 0.534 54 G N 2.330 111.096 108.800 -0.058 0.000 2.283 54 G HA2 -0.309 3.641 3.960 -0.016 0.000 0.280 54 G HA3 -0.309 3.641 3.960 -0.016 0.000 0.280 54 G C 0.334 175.206 174.900 -0.046 0.000 1.029 54 G CA 0.970 46.046 45.100 -0.040 0.000 0.840 54 G HN 0.388 nan 8.290 nan 0.000 0.505 55 T N -0.893 113.617 114.554 -0.072 0.000 4.058 55 T HA 0.621 4.962 4.350 -0.016 0.000 0.252 55 T C 0.574 175.192 174.700 -0.137 0.000 1.264 55 T CA -0.386 61.670 62.100 -0.073 0.000 1.094 55 T CB 0.191 69.045 68.868 -0.023 0.000 1.316 55 T HN 0.410 nan 8.240 nan 0.000 0.872 56 I N 1.850 122.340 120.570 -0.133 0.000 2.359 56 I HA 0.629 4.790 4.170 -0.016 0.000 0.294 56 I C 0.314 176.286 176.117 -0.241 0.000 0.987 56 I CA -1.001 60.210 61.300 -0.148 0.000 1.225 56 I CB 1.451 39.413 38.000 -0.064 0.000 1.366 56 I HN 0.485 nan 8.210 nan 0.000 0.466 57 A N 6.335 128.953 122.820 -0.335 0.000 2.355 57 A HA 0.838 5.148 4.320 -0.016 0.000 0.317 57 A C -0.997 176.511 177.584 -0.128 0.000 1.094 57 A CA -0.504 51.259 52.037 -0.457 0.000 0.764 57 A CB 1.536 19.924 19.000 -1.020 0.000 1.230 57 A HN 0.429 nan 8.150 nan 0.000 0.448 58 V N 1.752 121.694 119.914 0.046 0.000 2.531 58 V HA 0.867 4.978 4.120 -0.016 0.000 0.301 58 V C 0.578 176.873 176.094 0.335 0.000 1.034 58 V CA 0.488 62.905 62.300 0.194 0.000 0.865 58 V CB 1.196 33.128 31.823 0.182 0.000 0.995 58 V HN 1.601 nan 8.190 nan 0.000 0.424 59 G N 3.757 112.792 108.800 0.391 0.000 2.500 59 G HA2 0.600 4.550 3.960 -0.016 0.000 0.299 59 G HA3 0.600 4.550 3.960 -0.016 0.000 0.299 59 G C -2.044 173.053 174.900 0.328 0.000 1.242 59 G CA -0.704 44.660 45.100 0.440 0.000 0.859 59 G HN 0.541 nan 8.290 nan 0.000 0.481 60 L N 0.560 121.900 121.223 0.195 0.000 2.362 60 L HA 0.798 5.128 4.340 -0.016 0.000 0.271 60 L C -0.056 176.801 176.870 -0.022 0.000 1.002 60 L CA -1.217 53.674 54.840 0.085 0.000 0.818 60 L CB 2.013 44.111 42.059 0.065 0.000 1.298 60 L HN 0.691 nan 8.230 nan 0.000 0.420 61 V N 0.158 120.042 119.914 -0.050 0.000 3.078 61 V HA 0.746 4.857 4.120 -0.016 0.000 0.311 61 V C -2.748 173.411 176.094 0.108 0.000 1.138 61 V CA -2.019 60.178 62.300 -0.172 0.000 1.007 61 V CB 2.021 33.485 31.823 -0.598 0.000 1.045 61 V HN 0.529 nan 8.190 nan 0.000 0.432 62 P HA 0.256 nan 4.420 nan 0.000 0.277 62 P C -0.831 176.613 177.300 0.239 0.000 1.271 62 P CA -0.400 62.869 63.100 0.282 0.000 0.795 62 P CB 0.643 32.486 31.700 0.239 0.000 1.101 63 Q N -0.296 119.624 119.800 0.200 0.000 2.421 63 Q HA 0.026 4.357 4.340 -0.016 0.000 0.255 63 Q C -0.705 175.351 176.000 0.093 0.000 1.013 63 Q CA -0.182 55.528 55.803 -0.154 0.000 0.895 63 Q CB -0.133 28.519 28.738 -0.144 0.000 1.271 63 Q HN 0.420 nan 8.270 nan 0.000 0.460 64 Y N -2.184 118.061 120.300 -0.093 0.000 4.729 64 Y HA -0.293 4.247 4.550 -0.016 0.000 0.239 64 Y C -0.520 175.401 175.900 0.035 0.000 1.043 64 Y CA 0.859 58.940 58.100 -0.032 0.000 2.045 64 Y CB -2.548 35.901 38.460 -0.019 0.000 1.599 64 Y HN 0.751 nan 8.280 nan 0.000 0.655 65 Y N 1.307 121.634 120.300 0.046 0.000 2.578 65 Y HA 0.273 4.814 4.550 -0.015 0.000 0.339 65 Y C 1.011 176.952 175.900 0.068 0.000 1.231 65 Y CA 0.289 58.428 58.100 0.066 0.000 1.461 65 Y CB 0.709 39.199 38.460 0.050 0.000 1.323 65 Y HN 0.166 nan 8.280 nan 0.000 0.590 66 S N 5.365 120.806 115.700 -0.431 0.000 2.546 66 S HA 0.029 4.490 4.470 -0.016 0.000 0.290 66 S C 0.779 175.373 174.600 -0.011 0.000 1.290 66 S CA -0.415 57.680 58.200 -0.175 0.000 1.069 66 S CB -0.126 63.005 63.200 -0.115 0.000 0.846 66 S HN 0.812 nan 8.310 nan 0.000 0.495 67 L N 3.348 124.593 121.223 0.036 0.000 2.599 67 L HA 0.149 4.480 4.340 -0.016 0.000 0.230 67 L C 0.376 177.267 176.870 0.035 0.000 1.141 67 L CA 0.247 55.116 54.840 0.048 0.000 0.877 67 L CB -0.366 41.691 42.059 -0.003 0.000 1.009 67 L HN 0.696 nan 8.230 nan 0.000 0.447 68 D N -3.219 117.180 120.400 -0.002 0.000 2.650 68 D HA 0.172 4.802 4.640 -0.016 0.000 0.265 68 D C -0.116 175.920 176.300 -0.440 0.000 1.339 68 D CA -0.335 53.587 54.000 -0.131 0.000 0.816 68 D CB 0.119 40.843 40.800 -0.127 0.000 1.091 68 D HN 0.142 nan 8.370 nan 0.000 0.483 69 H N -0.219 118.885 119.070 0.057 0.000 2.806 69 H HA 0.353 4.899 4.556 -0.016 0.000 0.367 69 H C -0.393 174.904 175.328 -0.052 0.000 1.136 69 H CA -0.864 55.258 56.048 0.125 0.000 1.178 69 H CB 1.286 31.180 29.762 0.219 0.000 1.718 69 H HN -0.163 nan 8.280 nan 0.000 0.540 70 Q N 3.350 122.838 119.800 -0.520 0.000 2.364 70 Q HA 0.128 4.458 4.340 -0.016 0.000 0.267 70 Q C -2.248 173.644 176.000 -0.179 0.000 0.999 70 Q CA -1.538 53.836 55.803 -0.714 0.000 0.886 70 Q CB 0.605 28.341 28.738 -1.671 0.000 1.243 70 Q HN 0.449 nan 8.270 nan 0.000 0.415 71 P HA -0.025 nan 4.420 nan 0.000 0.269 71 P C 0.571 177.917 177.300 0.077 0.000 1.209 71 P CA 0.766 63.832 63.100 -0.057 0.000 0.776 71 P CB 0.721 32.339 31.700 -0.137 0.000 0.876 72 G N 1.768 110.673 108.800 0.176 0.000 2.308 72 G HA2 -0.237 3.713 3.960 -0.016 0.000 0.221 72 G HA3 -0.237 3.713 3.960 -0.016 0.000 0.221 72 G C 0.736 175.910 174.900 0.457 0.000 1.032 72 G CA -0.061 45.213 45.100 0.290 0.000 0.623 72 G HN 0.377 nan 8.290 nan 0.000 0.506 73 W N 1.298 122.762 121.300 0.273 0.000 2.418 73 W HA 0.458 5.108 4.660 -0.016 0.000 0.292 73 W C 1.604 178.231 176.519 0.181 0.000 1.213 73 W CA 0.871 58.346 57.345 0.215 0.000 1.283 73 W CB -0.547 29.028 29.460 0.192 0.000 1.119 73 W HN 0.251 nan 8.180 nan 0.000 0.542 74 L N 0.195 121.714 121.223 0.493 0.000 2.334 74 L HA 0.368 4.698 4.340 -0.016 0.000 0.270 74 L C -1.964 175.093 176.870 0.312 0.000 1.018 74 L CA -2.407 52.607 54.840 0.291 0.000 0.811 74 L CB 0.385 42.502 42.059 0.097 0.000 1.271 74 L HN -0.518 nan 8.230 nan 0.000 0.443 75 P HA -0.080 nan 4.420 nan 0.000 0.266 75 P C -0.577 176.841 177.300 0.196 0.000 1.180 75 P CA 0.507 63.703 63.100 0.160 0.000 0.765 75 P CB 0.188 31.949 31.700 0.101 0.000 0.806 76 D N -1.242 119.246 120.400 0.146 0.000 3.012 76 D HA -0.146 4.485 4.640 -0.016 0.000 0.222 76 D C -0.074 176.303 176.300 0.129 0.000 1.167 76 D CA 1.528 55.605 54.000 0.130 0.000 0.854 76 D CB -1.697 39.181 40.800 0.130 0.000 1.107 76 D HN 0.532 nan 8.370 nan 0.000 0.421 77 S N -1.526 114.258 115.700 0.140 0.000 2.600 77 S HA 0.786 5.246 4.470 -0.016 0.000 0.300 77 S C -0.550 174.112 174.600 0.103 0.000 1.087 77 S CA -0.657 57.578 58.200 0.058 0.000 0.965 77 S CB 3.652 66.808 63.200 -0.072 0.000 1.089 77 S HN 0.318 nan 8.310 nan 0.000 0.496 78 V N 0.246 120.226 119.914 0.109 0.000 2.851 78 V HA 0.888 4.998 4.120 -0.016 0.000 0.307 78 V C -0.963 175.290 176.094 0.265 0.000 1.129 78 V CA 0.218 62.627 62.300 0.183 0.000 0.932 78 V CB 1.425 33.377 31.823 0.215 0.000 1.024 78 V HN 1.797 nan 8.190 nan 0.000 0.426 79 A N 4.887 127.816 122.820 0.183 0.000 2.612 79 A HA 0.760 5.070 4.320 -0.016 0.000 0.293 79 A C -2.293 175.256 177.584 -0.059 0.000 1.075 79 A CA -0.516 51.619 52.037 0.164 0.000 0.680 79 A CB 1.597 20.735 19.000 0.230 0.000 1.279 79 A HN 1.503 nan 8.150 nan 0.000 0.411 80 Y N 1.458 121.600 120.300 -0.263 0.000 2.331 80 Y HA 0.626 5.167 4.550 -0.015 0.000 0.338 80 Y C -0.485 175.509 175.900 0.156 0.000 0.976 80 Y CA -0.176 57.792 58.100 -0.221 0.000 1.137 80 Y CB 0.817 39.066 38.460 -0.351 0.000 1.172 80 Y HN 0.744 nan 8.280 nan 0.000 0.478 81 H N 4.557 123.449 119.070 -0.297 0.000 2.517 81 H HA 0.445 4.990 4.556 -0.017 0.000 0.317 81 H C 0.698 175.856 175.328 -0.284 0.000 1.080 81 H CA -0.027 55.896 56.048 -0.209 0.000 1.301 81 H CB 1.939 31.617 29.762 -0.140 0.000 1.425 81 H HN 0.857 nan 8.280 nan 0.000 0.471 82 A N 3.158 125.951 122.820 -0.046 0.000 1.933 82 A HA -0.170 4.140 4.320 -0.016 0.000 0.218 82 A C 1.927 179.510 177.584 -0.000 0.000 1.175 82 A CA 1.536 53.573 52.037 -0.000 0.000 0.628 82 A CB -0.221 18.807 19.000 0.047 0.000 0.814 82 A HN 0.875 nan 8.150 nan 0.000 0.444 83 D N 0.206 120.613 120.400 0.012 0.000 2.264 83 D HA -0.164 4.466 4.640 -0.016 0.000 0.208 83 D C 0.479 176.803 176.300 0.039 0.000 0.966 83 D CA 1.552 55.569 54.000 0.028 0.000 0.864 83 D CB -0.311 40.511 40.800 0.037 0.000 0.933 83 D HN 0.583 nan 8.370 nan 0.000 0.499 84 D N -2.467 117.957 120.400 0.041 0.000 2.525 84 D HA 0.161 4.791 4.640 -0.016 0.000 0.231 84 D C 1.626 177.913 176.300 -0.022 0.000 1.216 84 D CA 0.394 54.416 54.000 0.037 0.000 0.813 84 D CB -0.199 40.657 40.800 0.092 0.000 1.108 84 D HN 0.214 nan 8.370 nan 0.000 0.524 85 G N 0.719 109.436 108.800 -0.139 0.000 2.166 85 G HA2 -0.356 3.595 3.960 -0.016 0.000 0.260 85 G HA3 -0.356 3.595 3.960 -0.016 0.000 0.260 85 G C 0.137 174.873 174.900 -0.272 0.000 0.986 85 G CA 0.579 45.493 45.100 -0.311 0.000 0.683 85 G HN 0.463 nan 8.290 nan 0.000 0.527 86 K N -0.622 119.682 120.400 -0.159 0.000 2.118 86 K HA 0.610 4.920 4.320 -0.016 0.000 0.264 86 K C 0.008 176.475 176.600 -0.220 0.000 1.000 86 K CA -0.891 55.319 56.287 -0.129 0.000 0.929 86 K CB 1.482 33.870 32.500 -0.187 0.000 1.021 86 K HN 0.161 nan 8.250 nan 0.000 0.463 87 L N 2.822 123.829 121.223 -0.360 0.000 2.275 87 L HA 0.300 4.630 4.340 -0.016 0.000 0.288 87 L C -1.560 175.037 176.870 -0.456 0.000 1.046 87 L CA 0.000 54.507 54.840 -0.555 0.000 0.805 87 L CB 0.226 41.642 42.059 -1.072 0.000 1.193 87 L HN 0.412 nan 8.230 nan 0.000 0.426 88 Y N 4.521 124.625 120.300 -0.328 0.000 2.352 88 Y HA 0.467 5.007 4.550 -0.017 0.000 0.339 88 Y C 0.205 176.064 175.900 -0.069 0.000 0.992 88 Y CA -0.631 57.357 58.100 -0.186 0.000 1.100 88 Y CB 1.522 39.843 38.460 -0.231 0.000 1.192 88 Y HN 0.720 nan 8.280 nan 0.000 0.458 89 N N 1.721 120.476 118.700 0.092 0.000 2.673 89 N HA 0.334 5.064 4.740 -0.016 0.000 0.265 89 N C 0.225 175.804 175.510 0.115 0.000 1.709 89 N CA 0.142 53.252 53.050 0.101 0.000 0.792 89 N CB 0.888 39.401 38.487 0.043 0.000 1.286 89 N HN 0.845 nan 8.380 nan 0.000 0.506 90 G N 0.801 109.708 108.800 0.177 0.000 2.480 90 G HA2 -0.152 3.798 3.960 -0.016 0.000 0.193 90 G HA3 -0.152 3.798 3.960 -0.016 0.000 0.193 90 G C -0.229 174.761 174.900 0.150 0.000 1.004 90 G CA -0.357 44.837 45.100 0.156 0.000 0.696 90 G HN 0.611 nan 8.290 nan 0.000 0.478 91 R N -0.673 119.924 120.500 0.162 0.000 2.817 91 R HA 0.747 5.077 4.340 -0.016 0.000 0.268 91 R C 0.392 176.800 176.300 0.180 0.000 1.027 91 R CA -0.442 55.724 56.100 0.110 0.000 0.928 91 R CB 1.225 31.547 30.300 0.036 0.000 1.228 91 R HN 0.483 nan 8.270 nan 0.000 0.469 92 A N 0.798 123.621 122.820 0.005 0.000 2.412 92 A HA 0.067 4.378 4.320 -0.016 0.000 0.253 92 A C 0.122 177.782 177.584 0.127 0.000 1.334 92 A CA 0.370 52.355 52.037 -0.088 0.000 0.929 92 A CB -0.387 18.272 19.000 -0.568 0.000 0.983 92 A HN 0.458 nan 8.150 nan 0.000 0.508 93 K N 0.423 120.871 120.400 0.079 0.000 2.450 93 K HA 0.501 4.811 4.320 -0.016 0.000 0.257 93 K C 0.360 176.742 176.600 -0.364 0.000 0.953 93 K CA -0.365 55.888 56.287 -0.057 0.000 0.844 93 K CB 1.017 33.475 32.500 -0.070 0.000 1.103 93 K HN 0.245 nan 8.250 nan 0.000 0.429 94 G N 2.615 110.960 108.800 -0.757 0.000 2.580 94 G HA2 0.276 4.226 3.960 -0.016 0.000 0.278 94 G HA3 0.276 4.226 3.960 -0.016 0.000 0.278 94 G C -1.012 173.555 174.900 -0.555 0.000 1.212 94 G CA -0.601 43.712 45.100 -1.311 0.000 0.939 94 G HN 0.623 nan 8.290 nan 0.000 0.513 95 R N 0.015 120.239 120.500 -0.461 0.000 2.561 95 R HA 0.207 4.537 4.340 -0.016 0.000 0.297 95 R C -0.420 175.825 176.300 -0.092 0.000 0.969 95 R CA -0.689 55.286 56.100 -0.209 0.000 0.879 95 R CB 1.081 31.286 30.300 -0.158 0.000 1.178 95 R HN 0.463 nan 8.270 nan 0.000 0.445 96 Q N 3.126 122.914 119.800 -0.021 0.000 2.304 96 Q HA -0.121 4.209 4.340 -0.016 0.000 0.315 96 Q C -0.520 175.594 176.000 0.190 0.000 1.075 96 Q CA 1.002 56.836 55.803 0.053 0.000 0.988 96 Q CB 0.436 29.197 28.738 0.038 0.000 1.146 96 Q HN 0.617 nan 8.270 nan 0.000 0.383 97 F N 0.611 120.555 119.950 -0.010 0.000 1.835 97 F HA 0.375 4.902 4.527 0.000 0.000 0.231 97 F C 0.667 176.540 175.800 0.122 0.000 1.216 97 F CA 0.803 58.835 58.000 0.054 0.000 1.310 97 F CB 0.139 39.173 39.000 0.056 0.000 1.827 97 F HN 0.545 nan 8.300 nan 0.000 0.352 98 G N 0.125 109.091 108.800 0.277 0.000 3.251 98 G HA2 0.489 4.440 3.960 -0.016 0.000 0.248 98 G HA3 0.489 4.440 3.960 -0.016 0.000 0.248 98 G C -1.203 173.804 174.900 0.178 0.000 1.320 98 G CA -0.066 45.160 45.100 0.211 0.000 0.982 98 G HN 0.448 nan 8.290 nan 0.000 0.575 99 S N -0.633 115.181 115.700 0.190 0.000 2.646 99 S HA 0.490 4.950 4.470 -0.016 0.000 0.276 99 S C 0.135 174.822 174.600 0.146 0.000 1.222 99 S CA -0.752 57.525 58.200 0.128 0.000 1.014 99 S CB 1.340 64.598 63.200 0.095 0.000 0.991 99 S HN 0.851 nan 8.310 nan 0.000 0.533 100 K N -0.211 120.239 120.400 0.083 0.000 2.319 100 K HA 0.370 4.680 4.320 -0.016 0.000 0.265 100 K C -0.812 175.850 176.600 0.104 0.000 1.000 100 K CA -0.647 55.680 56.287 0.067 0.000 0.943 100 K CB -0.069 32.456 32.500 0.042 0.000 0.950 100 K HN 0.559 nan 8.250 nan 0.000 0.485 101 C N 1.521 120.886 119.300 0.109 0.000 2.493 101 C HA 0.534 4.985 4.460 -0.016 0.000 0.326 101 C C -0.059 174.974 174.990 0.071 0.000 1.200 101 C CA -0.667 58.421 59.018 0.117 0.000 1.739 101 C CB 1.101 28.948 27.740 0.179 0.000 2.300 101 C HN 0.963 nan 8.230 nan 0.000 0.500 102 N N -0.427 118.309 118.700 0.059 0.000 3.229 102 N HA 0.407 5.138 4.740 -0.016 0.000 0.315 102 N C -0.838 174.694 175.510 0.036 0.000 1.520 102 N CA -0.348 52.725 53.050 0.039 0.000 0.769 102 N CB 1.866 40.372 38.487 0.031 0.000 1.766 102 N HN 0.647 nan 8.380 nan 0.000 0.618 103 S N -0.477 115.238 115.700 0.026 0.000 2.575 103 S HA 0.345 4.805 4.470 -0.016 0.000 0.295 103 S C 1.139 175.756 174.600 0.028 0.000 1.267 103 S CA 1.001 59.216 58.200 0.024 0.000 1.074 103 S CB -0.082 63.129 63.200 0.018 0.000 0.829 103 S HN 0.813 nan 8.310 nan 0.000 0.497 104 G N 3.260 112.079 108.800 0.032 0.000 2.284 104 G HA2 -0.178 3.772 3.960 -0.016 0.000 0.216 104 G HA3 -0.178 3.772 3.960 -0.016 0.000 0.216 104 G C -0.275 174.649 174.900 0.040 0.000 1.009 104 G CA -0.256 44.864 45.100 0.033 0.000 0.625 104 G HN 0.621 nan 8.290 nan 0.000 0.501 105 D N 0.991 121.419 120.400 0.046 0.000 2.329 105 D HA 0.587 5.218 4.640 -0.016 0.000 0.246 105 D C 0.877 177.213 176.300 0.060 0.000 1.111 105 D CA 0.134 54.166 54.000 0.055 0.000 0.941 105 D CB 0.953 41.795 40.800 0.070 0.000 1.169 105 D HN 0.776 nan 8.370 nan 0.000 0.441 106 R N 0.075 120.610 120.500 0.059 0.000 2.744 106 R HA 0.716 5.046 4.340 -0.016 0.000 0.279 106 R C -1.058 175.267 176.300 0.041 0.000 0.977 106 R CA -0.775 55.359 56.100 0.058 0.000 0.906 106 R CB 1.224 31.562 30.300 0.062 0.000 1.197 106 R HN 0.292 nan 8.270 nan 0.000 0.463 107 I N 1.800 122.383 120.570 0.022 0.000 2.433 107 I HA 0.511 4.672 4.170 -0.016 0.000 0.292 107 I C 0.034 176.075 176.117 -0.126 0.000 1.001 107 I CA -0.955 60.333 61.300 -0.021 0.000 1.119 107 I CB 2.326 40.365 38.000 0.064 0.000 1.289 107 I HN 0.914 nan 8.210 nan 0.000 0.438 108 G N 3.747 112.463 108.800 -0.140 0.000 2.473 108 G HA2 0.626 4.576 3.960 -0.016 0.000 0.321 108 G HA3 0.626 4.576 3.960 -0.016 0.000 0.321 108 G C -1.788 172.880 174.900 -0.387 0.000 1.200 108 G CA -0.467 44.413 45.100 -0.367 0.000 0.963 108 G HN 0.687 nan 8.290 nan 0.000 0.483 109 C N 0.475 119.259 119.300 -0.860 0.000 2.811 109 C HA 0.950 5.400 4.460 -0.016 0.000 0.352 109 C C 0.305 174.844 174.990 -0.752 0.000 1.098 109 C CA 0.531 59.021 59.018 -0.880 0.000 1.295 109 C CB 0.643 27.903 27.740 -0.799 0.000 1.758 109 C HN 1.317 nan 8.230 nan 0.000 0.488 110 G N 4.072 112.238 108.800 -1.057 0.000 2.682 110 G HA2 0.744 4.695 3.960 -0.016 0.000 0.290 110 G HA3 0.744 4.695 3.960 -0.016 0.000 0.290 110 G C -1.859 172.544 174.900 -0.829 0.000 1.425 110 G CA -0.569 44.053 45.100 -0.796 0.000 0.807 110 G HN 0.835 nan 8.290 nan 0.000 0.482 111 I N 0.669 121.118 120.570 -0.202 0.000 2.530 111 I HA 0.294 4.455 4.170 -0.016 0.000 0.297 111 I C -0.377 175.867 176.117 0.211 0.000 1.011 111 I CA -0.909 60.339 61.300 -0.088 0.000 1.107 111 I CB 2.174 40.011 38.000 -0.272 0.000 1.285 111 I HN 0.276 nan 8.210 nan 0.000 0.436 112 E N 6.337 126.646 120.200 0.181 0.000 2.351 112 E HA 0.068 4.408 4.350 -0.016 0.000 0.266 112 E C -1.782 174.919 176.600 0.168 0.000 1.031 112 E CA -1.455 55.066 56.400 0.202 0.000 0.911 112 E CB 0.659 30.424 29.700 0.108 0.000 0.986 112 E HN 0.319 nan 8.360 nan 0.000 0.446 113 P HA -0.223 nan 4.420 nan 0.000 0.218 113 P C 1.384 178.889 177.300 0.342 0.000 1.154 113 P CA 0.946 64.311 63.100 0.441 0.000 0.872 113 P CB 0.230 32.063 31.700 0.222 0.000 0.790 114 V N 0.185 120.193 119.914 0.158 0.000 2.469 114 V HA -0.254 3.856 4.120 -0.016 0.000 0.251 114 V C 2.377 178.508 176.094 0.062 0.000 1.064 114 V CA 2.415 64.773 62.300 0.096 0.000 1.066 114 V CB -1.741 30.112 31.823 0.050 0.000 0.667 114 V HN 0.303 nan 8.190 nan 0.000 0.461 115 S N -0.718 114.973 115.700 -0.015 0.000 2.515 115 S HA -0.051 4.410 4.470 -0.016 0.000 0.231 115 S C 1.493 176.008 174.600 -0.142 0.000 0.987 115 S CA 0.690 58.826 58.200 -0.106 0.000 0.936 115 S CB -0.834 62.253 63.200 -0.188 0.000 0.766 115 S HN 0.511 nan 8.310 nan 0.000 0.528 116 F N 2.400 122.360 119.950 0.018 0.000 2.753 116 F HA 0.084 4.601 4.527 -0.017 0.000 0.299 116 F C 0.680 176.485 175.800 0.007 0.000 1.265 116 F CA 0.207 58.212 58.000 0.008 0.000 1.453 116 F CB -0.170 38.834 39.000 0.007 0.000 1.118 116 F HN 0.205 nan 8.300 nan 0.000 0.579 117 D N 0.724 121.190 120.400 0.109 0.000 2.722 117 D HA 0.168 4.798 4.640 -0.016 0.000 0.239 117 D C 0.570 176.896 176.300 0.043 0.000 1.249 117 D CA 0.342 54.388 54.000 0.076 0.000 0.830 117 D CB -0.278 40.556 40.800 0.057 0.000 1.025 117 D HN 0.073 nan 8.370 nan 0.000 0.486 118 V N -1.499 118.438 119.914 0.038 0.000 3.910 118 V HA -0.393 3.717 4.120 -0.016 0.000 0.546 118 V C 0.504 176.600 176.094 0.004 0.000 0.926 118 V CA 0.462 62.772 62.300 0.017 0.000 2.140 118 V CB -0.454 31.388 31.823 0.032 0.000 2.457 118 V HN 0.485 nan 8.190 nan 0.000 0.525 119 Q N -1.528 118.274 119.800 0.004 0.000 2.342 119 Q HA -0.155 4.176 4.340 -0.016 0.000 0.196 119 Q C 0.338 176.336 176.000 -0.004 0.000 0.629 119 Q CA 2.317 58.123 55.803 0.004 0.000 1.365 119 Q CB -2.788 25.955 28.738 0.009 0.000 1.406 119 Q HN 2.615 nan 8.270 nan 0.000 0.840 120 T N -3.354 111.187 114.554 -0.021 0.000 3.247 120 T HA 0.678 5.018 4.350 -0.016 0.000 0.395 120 T C -1.263 173.394 174.700 -0.072 0.000 1.772 120 T CA -0.408 61.674 62.100 -0.030 0.000 1.117 120 T CB 1.254 70.112 68.868 -0.016 0.000 1.626 120 T HN 0.628 nan 8.240 nan 0.000 0.481 121 A N 2.090 124.865 122.820 -0.074 0.000 2.310 121 A HA 0.743 5.053 4.320 -0.016 0.000 0.304 121 A C -0.157 177.379 177.584 -0.080 0.000 1.231 121 A CA -0.711 51.248 52.037 -0.130 0.000 0.799 121 A CB 1.379 20.297 19.000 -0.137 0.000 1.162 121 A HN 0.871 nan 8.150 nan 0.000 0.486 122 Q N 3.284 123.037 119.800 -0.079 0.000 2.406 122 Q HA 0.503 4.833 4.340 -0.016 0.000 0.242 122 Q C -1.162 174.846 176.000 0.014 0.000 1.036 122 Q CA -0.047 55.756 55.803 -0.000 0.000 0.904 122 Q CB 0.135 28.889 28.738 0.027 0.000 1.244 122 Q HN 0.707 nan 8.270 nan 0.000 0.478 123 I N 5.511 126.085 120.570 0.006 0.000 2.353 123 I HA 0.355 4.516 4.170 -0.016 0.000 0.293 123 I C -0.353 175.755 176.117 -0.015 0.000 0.992 123 I CA -0.929 60.309 61.300 -0.104 0.000 1.268 123 I CB 0.569 38.482 38.000 -0.146 0.000 1.387 123 I HN 0.523 nan 8.210 nan 0.000 0.478 124 F N 4.596 124.440 119.950 -0.178 0.000 2.561 124 F HA 0.797 5.316 4.527 -0.014 0.000 0.321 124 F C -1.489 174.138 175.800 -0.289 0.000 1.065 124 F CA -1.226 56.729 58.000 -0.075 0.000 0.934 124 F CB 1.005 39.995 39.000 -0.017 0.000 1.215 124 F HN 0.089 nan 8.300 nan 0.000 0.471 125 F N 0.223 120.363 119.950 0.316 0.000 2.561 125 F HA 0.748 5.263 4.527 -0.021 0.000 0.321 125 F C 0.082 175.964 175.800 0.138 0.000 1.065 125 F CA -0.578 57.510 58.000 0.146 0.000 0.934 125 F CB 2.659 41.769 39.000 0.183 0.000 1.215 125 F HN 0.800 nan 8.300 nan 0.000 0.471 126 T N -0.737 113.940 114.554 0.205 0.000 2.906 126 T HA 0.543 4.883 4.350 -0.016 0.000 0.295 126 T C -1.303 173.377 174.700 -0.034 0.000 1.061 126 T CA -1.036 61.131 62.100 0.112 0.000 1.000 126 T CB 2.177 71.180 68.868 0.224 0.000 1.103 126 T HN 0.659 nan 8.240 nan 0.000 0.486 127 K N 1.638 122.017 120.400 -0.035 0.000 2.502 127 K HA 0.353 4.663 4.320 -0.016 0.000 0.254 127 K C -0.420 176.191 176.600 0.017 0.000 0.947 127 K CA -0.594 55.674 56.287 -0.031 0.000 0.834 127 K CB 0.458 32.946 32.500 -0.021 0.000 1.112 127 K HN 0.705 nan 8.250 nan 0.000 0.427 128 N N 3.132 121.851 118.700 0.032 0.000 2.727 128 N HA -0.214 4.517 4.740 -0.016 0.000 0.249 128 N C 0.554 176.086 175.510 0.037 0.000 1.048 128 N CA 1.562 54.633 53.050 0.036 0.000 0.714 128 N CB -1.270 37.235 38.487 0.030 0.000 0.959 128 N HN 1.122 nan 8.380 nan 0.000 0.544 129 G N -1.018 107.818 108.800 0.061 0.000 2.234 129 G HA2 -0.381 3.570 3.960 -0.016 0.000 0.260 129 G HA3 -0.381 3.570 3.960 -0.016 0.000 0.260 129 G C 0.042 174.958 174.900 0.027 0.000 0.987 129 G CA 0.937 46.073 45.100 0.061 0.000 0.625 129 G HN 0.672 nan 8.290 nan 0.000 0.532 130 K N 0.705 121.115 120.400 0.018 0.000 2.185 130 K HA 0.545 4.855 4.320 -0.016 0.000 0.269 130 K C 0.677 177.278 176.600 0.001 0.000 0.987 130 K CA -0.966 55.318 56.287 -0.005 0.000 0.865 130 K CB 0.671 33.164 32.500 -0.011 0.000 1.090 130 K HN 0.248 nan 8.250 nan 0.000 0.450 131 R N 3.044 123.536 120.500 -0.014 0.000 2.570 131 R HA 0.014 4.345 4.340 -0.016 0.000 0.277 131 R C 0.384 176.670 176.300 -0.023 0.000 1.039 131 R CA -0.048 56.059 56.100 0.011 0.000 1.065 131 R CB 0.613 30.892 30.300 -0.036 0.000 0.964 131 R HN 0.548 nan 8.270 nan 0.000 0.428 132 V N 3.045 122.943 119.914 -0.026 0.000 2.521 132 V HA 0.353 4.463 4.120 -0.016 0.000 0.239 132 V C 0.999 176.901 176.094 -0.320 0.000 1.053 132 V CA 1.214 63.404 62.300 -0.182 0.000 1.073 132 V CB 0.315 31.991 31.823 -0.245 0.000 0.746 132 V HN 1.001 nan 8.190 nan 0.000 0.476 133 G N -1.178 107.522 108.800 -0.168 0.000 2.441 133 G HA2 0.555 4.505 3.960 -0.016 0.000 0.294 133 G HA3 0.555 4.505 3.960 -0.016 0.000 0.294 133 G C -1.444 173.761 174.900 0.509 0.000 1.393 133 G CA 0.068 45.149 45.100 -0.031 0.000 0.796 133 G HN 0.140 nan 8.290 nan 0.000 0.494 134 S N -1.711 114.287 115.700 0.495 0.000 2.697 134 S HA 0.924 5.385 4.470 -0.016 0.000 0.289 134 S C -0.883 173.941 174.600 0.374 0.000 1.149 134 S CA -0.475 58.000 58.200 0.457 0.000 0.850 134 S CB 2.055 65.428 63.200 0.289 0.000 1.151 134 S HN 1.176 nan 8.310 nan 0.000 0.491 135 T N 0.586 115.298 114.554 0.263 0.000 2.942 135 T HA 0.631 4.971 4.350 -0.016 0.000 0.327 135 T C -1.700 173.069 174.700 0.114 0.000 1.360 135 T CA -0.322 61.882 62.100 0.173 0.000 1.055 135 T CB 0.607 69.565 68.868 0.149 0.000 1.261 135 T HN 0.310 nan 8.240 nan 0.000 0.485 141 P HA 0.451 nan 4.420 nan 0.000 0.318 141 P C -0.103 177.198 177.300 0.001 0.000 1.309 141 P CA 0.441 63.477 63.100 -0.107 0.000 0.736 141 P CB -0.057 31.442 31.700 -0.333 0.000 1.440 142 D N -2.846 117.604 120.400 0.083 0.000 3.028 142 D HA -0.159 4.472 4.640 -0.016 0.000 0.211 142 D C 0.935 177.176 176.300 -0.099 0.000 1.136 142 D CA 1.911 55.946 54.000 0.057 0.000 0.987 142 D CB -1.508 39.354 40.800 0.104 0.000 1.128 142 D HN 0.617 nan 8.370 nan 0.000 0.406 143 G N -0.806 107.932 108.800 -0.103 0.000 3.596 143 G HA2 0.449 4.400 3.960 -0.016 0.000 0.274 143 G HA3 0.449 4.400 3.960 -0.016 0.000 0.274 143 G C 0.029 174.862 174.900 -0.110 0.000 1.007 143 G CA -0.327 44.728 45.100 -0.075 0.000 0.825 143 G HN 0.261 nan 8.290 nan 0.000 0.508 144 L N 1.129 122.194 121.223 -0.264 0.000 2.305 144 L HA 0.583 4.914 4.340 -0.016 0.000 0.284 144 L C -0.966 175.694 176.870 -0.350 0.000 1.013 144 L CA -0.892 53.856 54.840 -0.152 0.000 0.819 144 L CB 1.638 43.651 42.059 -0.077 0.000 1.227 144 L HN -0.029 nan 8.230 nan 0.000 0.417 145 F N 3.303 123.221 119.950 -0.054 0.000 2.458 145 F HA 0.465 4.983 4.527 -0.016 0.000 0.336 145 F C -2.007 173.689 175.800 -0.174 0.000 1.114 145 F CA -2.572 55.364 58.000 -0.107 0.000 0.987 145 F CB 1.226 40.160 39.000 -0.110 0.000 1.130 145 F HN 0.242 nan 8.300 nan 0.000 0.458 146 P HA 0.197 nan 4.420 nan 0.000 0.265 146 P C -1.059 176.104 177.300 -0.228 0.000 1.193 146 P CA 0.234 62.993 63.100 -0.568 0.000 0.765 146 P CB 0.685 31.669 31.700 -1.193 0.000 0.823 147 A N 2.634 125.411 122.820 -0.071 0.000 2.549 147 A HA 0.693 5.003 4.320 -0.016 0.000 0.297 147 A C -1.424 176.245 177.584 0.141 0.000 1.061 147 A CA -0.517 51.555 52.037 0.057 0.000 0.690 147 A CB 1.401 20.392 19.000 -0.015 0.000 1.287 147 A HN 0.286 nan 8.150 nan 0.000 0.402 148 V N 0.839 120.849 119.914 0.160 0.000 2.709 148 V HA 0.800 4.910 4.120 -0.016 0.000 0.308 148 V C 0.626 176.746 176.094 0.044 0.000 1.062 148 V CA 0.163 62.518 62.300 0.092 0.000 0.901 148 V CB 1.931 33.784 31.823 0.050 0.000 1.003 148 V HN 1.444 nan 8.190 nan 0.000 0.425 152 S N 0.807 115.905 115.700 -1.004 0.000 2.564 152 S HA 0.468 4.928 4.470 -0.016 0.000 0.274 152 S C -0.490 173.799 174.600 -0.519 0.000 1.124 152 S CA -1.020 56.768 58.200 -0.687 0.000 0.869 152 S CB 2.259 65.261 63.200 -0.331 0.000 1.105 152 S HN 0.349 nan 8.310 nan 0.000 0.472 153 L N 0.897 122.059 121.223 -0.102 0.000 2.485 153 L HA 0.702 5.033 4.340 -0.016 0.000 0.275 153 L C 1.329 178.238 176.870 0.066 0.000 1.207 153 L CA 1.339 56.268 54.840 0.148 0.000 0.855 153 L CB -0.824 41.301 42.059 0.111 0.000 1.114 153 L HN 1.541 nan 8.230 nan 0.000 0.485 154 G N 0.505 109.374 108.800 0.115 0.000 2.217 154 G HA2 -0.247 3.704 3.960 -0.016 0.000 0.246 154 G HA3 -0.247 3.704 3.960 -0.016 0.000 0.246 154 G C 0.236 175.169 174.900 0.056 0.000 0.990 154 G CA 0.266 45.405 45.100 0.064 0.000 0.627 154 G HN 0.849 nan 8.290 nan 0.000 0.522 155 E N 1.027 121.261 120.200 0.057 0.000 2.415 155 E HA 0.445 4.786 4.350 -0.016 0.000 0.263 155 E C 0.127 176.764 176.600 0.062 0.000 0.995 155 E CA 0.526 56.945 56.400 0.032 0.000 0.915 155 E CB 0.816 30.507 29.700 -0.015 0.000 0.951 155 E HN 0.525 nan 8.360 nan 0.000 0.449 156 E N 2.174 122.389 120.200 0.025 0.000 2.335 156 E HA 0.386 4.726 4.350 -0.016 0.000 0.280 156 E C -1.554 175.036 176.600 -0.017 0.000 0.918 156 E CA -0.702 55.703 56.400 0.008 0.000 0.765 156 E CB 1.664 31.371 29.700 0.011 0.000 1.218 156 E HN 0.306 nan 8.360 nan 0.000 0.425 157 V N 0.528 120.412 119.914 -0.051 0.000 3.182 157 V HA 0.747 4.858 4.120 -0.016 0.000 0.308 157 V C -1.169 174.848 176.094 -0.129 0.000 1.240 157 V CA -1.035 61.223 62.300 -0.071 0.000 1.063 157 V CB 2.132 33.911 31.823 -0.072 0.000 1.076 157 V HN 0.707 nan 8.190 nan 0.000 0.446 158 R N 1.063 121.462 120.500 -0.168 0.000 2.480 158 R HA 0.673 5.003 4.340 -0.016 0.000 0.306 158 R C -1.538 174.460 176.300 -0.503 0.000 0.958 158 R CA -0.731 55.187 56.100 -0.303 0.000 0.861 158 R CB 2.005 32.156 30.300 -0.248 0.000 1.171 158 R HN 0.749 nan 8.270 nan 0.000 0.445 159 L N 3.848 124.789 121.223 -0.470 0.000 2.276 159 L HA 0.259 4.589 4.340 -0.016 0.000 0.286 159 L C -0.696 175.919 176.870 -0.427 0.000 1.061 159 L CA 0.017 54.635 54.840 -0.370 0.000 0.807 159 L CB 0.499 42.379 42.059 -0.299 0.000 1.177 159 L HN 0.561 nan 8.230 nan 0.000 0.429 160 H N 7.334 126.426 119.070 0.036 0.000 2.439 160 H HA 0.249 4.795 4.556 -0.016 0.000 0.239 160 H C 0.802 176.172 175.328 0.069 0.000 1.432 160 H CA -0.248 55.820 56.048 0.033 0.000 1.373 160 H CB 0.743 30.514 29.762 0.016 0.000 1.463 160 H HN 0.686 nan 8.280 nan 0.000 0.530 161 L N 0.470 121.774 121.223 0.135 0.000 2.456 161 L HA -0.072 4.258 4.340 -0.016 0.000 0.224 161 L C 0.955 177.896 176.870 0.119 0.000 1.148 161 L CA 1.010 55.918 54.840 0.113 0.000 0.825 161 L CB -0.107 41.974 42.059 0.036 0.000 0.937 161 L HN 0.330 nan 8.230 nan 0.000 0.450 162 N N -0.139 118.636 118.700 0.125 0.000 2.238 162 N HA 0.225 4.956 4.740 -0.016 0.000 0.222 162 N C 0.422 176.006 175.510 0.124 0.000 1.133 162 N CA -0.387 52.728 53.050 0.108 0.000 0.854 162 N CB 0.618 39.153 38.487 0.080 0.000 1.041 162 N HN 0.158 nan 8.380 nan 0.000 0.510 163 A N 1.869 124.777 122.820 0.148 0.000 2.445 163 A HA 0.131 4.442 4.320 -0.016 0.000 0.242 163 A C 0.466 178.238 177.584 0.314 0.000 1.075 163 A CA 0.236 52.376 52.037 0.172 0.000 0.777 163 A CB 0.328 19.390 19.000 0.103 0.000 1.013 163 A HN 0.303 nan 8.150 nan 0.000 0.493 164 E N 1.857 122.210 120.200 0.256 0.000 2.336 164 E HA 0.769 5.109 4.350 -0.016 0.000 0.267 164 E C -0.480 176.170 176.600 0.083 0.000 0.906 164 E CA -0.602 55.906 56.400 0.180 0.000 0.781 164 E CB 0.860 30.610 29.700 0.082 0.000 1.261 164 E HN 0.943 nan 8.360 nan 0.000 0.436 165 L N 0.000 121.171 121.223 -0.086 0.000 2.949 165 L HA 0.000 4.330 4.340 -0.016 0.000 0.249 165 L CA 0.000 54.736 54.840 -0.172 0.000 0.813 165 L CB 0.000 42.020 42.059 -0.065 0.000 0.961 165 L HN 0.000 nan 8.230 nan 0.000 0.502