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 2nom_1_A DATA FIRST_RESID 3 DATA SEQUENCE PSPAVVGRSL VNSFKQFXXX XXHTRHVDAT YRLVLDCVAA VDPLMRLYTF DATA SEQUENCE GSTVVYGVHE KGSDVDFVVL NKTDVEDGKG GDAATQVAKG LQADILAKLA DATA SEQUENCE RVIRQKHLSW NVEEVRRTRV PVVRVKGGGA VDFDITAYRR NGVRNSALLR DATA SEQUENCE AYFEQNPPCR WLSMSIKRWS KQTGLNASVI GGSITSYGFN LMVVYYLLQR DATA SEQUENCE NHLQFVPPST IDVSRVEPLP PHLPLEEPAD EGLELGTQVL DFLHFFLHEF DATA SEQUENCE DSDKQVISLN RPGITTKEEL DWTKSAEDFA RMNGEKVHYQ WCIEDPYELN DATA SEQUENCE LNVGRNVTPL KRDFLRRHLE KARDTALLTI 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 3 P HA 0.000 nan 4.420 nan 0.000 0.216 3 P C 0.000 177.309 177.300 0.015 0.000 1.155 3 P CA 0.000 63.108 63.100 0.013 0.000 0.800 3 P CB 0.000 31.703 31.700 0.005 0.000 0.726 4 S N -0.566 115.140 115.700 0.010 0.000 2.603 4 S HA 0.366 5.045 4.470 0.348 0.000 0.268 4 S C -1.817 172.789 174.600 0.010 0.000 1.317 4 S CA -0.569 57.638 58.200 0.012 0.000 1.012 4 S CB 0.676 63.880 63.200 0.007 0.000 0.926 4 S HN 0.163 nan 8.310 nan 0.000 0.539 5 P HA -0.175 nan 4.420 nan 0.000 0.216 5 P C 1.700 179.002 177.300 0.003 0.000 1.157 5 P CA 2.261 65.370 63.100 0.014 0.000 0.880 5 P CB -0.317 31.396 31.700 0.022 0.000 0.791 6 A N -0.745 122.075 122.820 0.001 0.000 1.873 6 A HA -0.223 4.306 4.320 0.348 0.000 0.218 6 A C 2.393 179.969 177.584 -0.013 0.000 1.193 6 A CA 2.369 54.401 52.037 -0.007 0.000 0.629 6 A CB -1.793 17.204 19.000 -0.006 0.000 0.826 6 A HN 0.051 nan 8.150 nan 0.000 0.447 7 V N -0.410 119.498 119.914 -0.009 0.000 2.255 7 V HA -0.259 4.070 4.120 0.348 0.000 0.247 7 V C 2.602 178.685 176.094 -0.019 0.000 1.051 7 V CA 2.068 64.360 62.300 -0.013 0.000 1.018 7 V CB -0.907 30.911 31.823 -0.008 0.000 0.641 7 V HN 0.392 nan 8.190 nan 0.000 0.445 8 V N 0.926 120.830 119.914 -0.016 0.000 2.233 8 V HA -0.239 4.090 4.120 0.348 0.000 0.247 8 V C 2.666 178.742 176.094 -0.031 0.000 1.050 8 V CA 2.426 64.712 62.300 -0.023 0.000 1.010 8 V CB -1.572 30.242 31.823 -0.014 0.000 0.637 8 V HN 0.617 nan 8.190 nan 0.000 0.444 9 G N -0.925 107.860 108.800 -0.025 0.000 2.422 9 G HA2 -0.291 3.878 3.960 0.348 0.000 0.218 9 G HA3 -0.291 3.878 3.960 0.348 0.000 0.218 9 G C 1.762 176.633 174.900 -0.050 0.000 1.146 9 G CA 0.974 46.054 45.100 -0.034 0.000 0.769 9 G HN 0.428 nan 8.290 nan 0.000 0.547 10 R N -0.057 120.416 120.500 -0.044 0.000 2.073 10 R HA 0.035 4.584 4.340 0.348 0.000 0.229 10 R C 2.818 179.088 176.300 -0.051 0.000 1.120 10 R CA 1.295 57.367 56.100 -0.048 0.000 0.967 10 R CB -0.365 29.913 30.300 -0.036 0.000 0.862 10 R HN 0.335 nan 8.270 nan 0.000 0.436 11 S N 0.072 115.742 115.700 -0.051 0.000 2.399 11 S HA -0.058 4.621 4.470 0.348 0.000 0.231 11 S C 1.771 176.315 174.600 -0.093 0.000 1.022 11 S CA 0.927 59.089 58.200 -0.063 0.000 0.983 11 S CB -0.081 63.085 63.200 -0.056 0.000 0.803 11 S HN 0.277 nan 8.310 nan 0.000 0.480 12 L N 0.493 121.665 121.223 -0.086 0.000 2.023 12 L HA -0.023 4.526 4.340 0.348 0.000 0.205 12 L C 2.451 179.294 176.870 -0.045 0.000 1.073 12 L CA 0.894 55.668 54.840 -0.110 0.000 0.745 12 L CB -0.580 41.463 42.059 -0.026 0.000 0.900 12 L HN 0.182 nan 8.230 nan 0.000 0.435 13 V N 0.739 120.642 119.914 -0.018 0.000 2.332 13 V HA -0.326 4.003 4.120 0.348 0.000 0.248 13 V C 2.359 178.449 176.094 -0.007 0.000 1.055 13 V CA 2.136 64.417 62.300 -0.033 0.000 1.038 13 V CB -0.871 30.869 31.823 -0.138 0.000 0.651 13 V HN 0.595 nan 8.190 nan 0.000 0.450 14 N N 1.594 120.271 118.700 -0.040 0.000 2.036 14 N HA -0.222 4.727 4.740 0.348 0.000 0.195 14 N C 1.837 177.317 175.510 -0.050 0.000 1.037 14 N CA 2.451 55.479 53.050 -0.037 0.000 0.855 14 N CB -0.571 37.888 38.487 -0.046 0.000 1.033 14 N HN 0.564 nan 8.380 nan 0.000 0.423 15 S N -1.973 113.646 115.700 -0.134 0.000 2.595 15 S HA -0.008 4.671 4.470 0.348 0.000 0.235 15 S C 1.291 175.720 174.600 -0.285 0.000 0.974 15 S CA 0.261 58.318 58.200 -0.239 0.000 0.942 15 S CB -0.899 62.079 63.200 -0.370 0.000 0.766 15 S HN 0.398 nan 8.310 nan 0.000 0.536 16 F N 1.074 120.991 119.950 -0.055 0.000 2.653 16 F HA 0.403 5.138 4.527 0.347 0.000 0.304 16 F C 1.877 177.765 175.800 0.147 0.000 1.092 16 F CA -0.826 57.190 58.000 0.026 0.000 1.279 16 F CB 0.310 39.334 39.000 0.040 0.000 1.044 16 F HN 0.077 nan 8.300 nan 0.000 0.564 17 K N 0.630 121.175 120.400 0.242 0.000 2.000 17 K HA -0.274 4.255 4.320 0.348 0.000 0.218 17 K C 1.639 178.373 176.600 0.223 0.000 1.053 17 K CA 2.179 58.581 56.287 0.191 0.000 0.946 17 K CB -0.301 32.265 32.500 0.110 0.000 0.723 17 K HN 0.340 nan 8.250 nan 0.000 0.446 18 Q N -0.488 119.446 119.800 0.224 0.000 2.436 18 Q HA -0.005 4.544 4.340 0.348 0.000 0.209 18 Q C 0.452 176.610 176.000 0.263 0.000 0.965 18 Q CA 0.196 56.121 55.803 0.203 0.000 0.910 18 Q CB -0.036 28.801 28.738 0.165 0.000 0.980 18 Q HN 0.121 nan 8.270 nan 0.000 0.491 26 T N 2.007 116.275 114.554 -0.478 0.000 3.374 26 T HA 0.289 4.848 4.350 0.348 0.000 0.267 26 T C 1.129 175.521 174.700 -0.512 0.000 0.996 26 T CA -0.209 61.735 62.100 -0.260 0.000 0.977 26 T CB 1.007 69.897 68.868 0.037 0.000 1.149 26 T HN 0.152 nan 8.240 nan 0.000 0.517 27 R N 1.740 121.808 120.500 -0.720 0.000 2.126 27 R HA -0.035 4.514 4.340 0.348 0.000 0.224 27 R C 0.811 176.733 176.300 -0.630 0.000 1.128 27 R CA 1.925 57.521 56.100 -0.841 0.000 0.895 27 R CB -0.278 29.421 30.300 -1.001 0.000 0.817 27 R HN 0.517 nan 8.270 nan 0.000 0.435 28 H N -0.933 118.015 119.070 -0.204 0.000 2.488 28 H HA 0.233 4.995 4.556 0.343 0.000 0.294 28 H C 0.975 176.235 175.328 -0.114 0.000 1.088 28 H CA -0.194 55.776 56.048 -0.130 0.000 1.086 28 H CB 0.654 30.357 29.762 -0.099 0.000 1.569 28 H HN -0.031 nan 8.280 nan 0.000 0.548 29 V N 0.124 119.988 119.914 -0.083 0.000 2.548 29 V HA -0.199 4.130 4.120 0.348 0.000 0.249 29 V C 1.530 177.672 176.094 0.080 0.000 1.055 29 V CA 1.471 63.757 62.300 -0.024 0.000 1.065 29 V CB -0.058 31.728 31.823 -0.061 0.000 0.681 29 V HN 0.495 nan 8.190 nan 0.000 0.462 30 D N 1.409 121.826 120.400 0.027 0.000 2.108 30 D HA -0.214 4.635 4.640 0.348 0.000 0.190 30 D C 2.281 178.640 176.300 0.099 0.000 0.995 30 D CA 2.029 56.052 54.000 0.039 0.000 0.834 30 D CB -0.617 40.182 40.800 -0.001 0.000 0.967 30 D HN 0.414 nan 8.370 nan 0.000 0.446 31 A N 0.122 122.994 122.820 0.087 0.000 1.948 31 A HA -0.219 4.310 4.320 0.348 0.000 0.220 31 A C 2.363 180.000 177.584 0.087 0.000 1.177 31 A CA 2.493 54.582 52.037 0.087 0.000 0.636 31 A CB -0.926 18.125 19.000 0.084 0.000 0.815 31 A HN 0.298 nan 8.150 nan 0.000 0.449 32 T N -2.089 112.523 114.554 0.096 0.000 2.770 32 T HA -0.100 4.459 4.350 0.348 0.000 0.263 32 T C 1.772 176.458 174.700 -0.025 0.000 1.039 32 T CA 1.336 63.471 62.100 0.057 0.000 1.142 32 T CB -0.457 68.473 68.868 0.103 0.000 0.868 32 T HN 0.577 nan 8.240 nan 0.000 0.435 33 Y N 2.157 122.458 120.300 0.003 0.000 2.151 33 Y HA -0.227 4.529 4.550 0.343 0.000 0.284 33 Y C 2.550 178.309 175.900 -0.235 0.000 1.166 33 Y CA 1.434 59.453 58.100 -0.136 0.000 1.163 33 Y CB -0.031 38.484 38.460 0.091 0.000 0.974 33 Y HN 0.012 nan 8.280 nan 0.000 0.511 34 R N -0.197 120.388 120.500 0.142 0.000 2.090 34 R HA -0.113 4.436 4.340 0.348 0.000 0.228 34 R C 2.304 178.575 176.300 -0.048 0.000 1.110 34 R CA 1.418 57.558 56.100 0.067 0.000 0.973 34 R CB -0.434 29.923 30.300 0.094 0.000 0.869 34 R HN 0.397 nan 8.270 nan 0.000 0.440 35 L N 0.378 121.578 121.223 -0.039 0.000 2.012 35 L HA -0.209 4.340 4.340 0.348 0.000 0.210 35 L C 2.346 179.152 176.870 -0.107 0.000 1.073 35 L CA 1.227 56.069 54.840 0.004 0.000 0.748 35 L CB -0.355 41.779 42.059 0.124 0.000 0.891 35 L HN 0.033 nan 8.230 nan 0.000 0.431 36 V N -0.601 119.088 119.914 -0.375 0.000 2.407 36 V HA -0.280 4.049 4.120 0.348 0.000 0.248 36 V C 2.316 178.150 176.094 -0.433 0.000 1.055 36 V CA 1.341 63.316 62.300 -0.541 0.000 1.049 36 V CB -0.502 30.591 31.823 -1.217 0.000 0.662 36 V HN 0.317 nan 8.190 nan 0.000 0.455 37 L N 0.436 121.381 121.223 -0.463 0.000 2.083 37 L HA -0.166 4.383 4.340 0.348 0.000 0.209 37 L C 2.091 178.870 176.870 -0.152 0.000 1.083 37 L CA 1.887 56.537 54.840 -0.316 0.000 0.752 37 L CB -0.980 40.938 42.059 -0.235 0.000 0.899 37 L HN 0.306 nan 8.230 nan 0.000 0.433 38 D N -0.751 119.586 120.400 -0.105 0.000 2.103 38 D HA -0.230 4.619 4.640 0.348 0.000 0.190 38 D C 2.292 178.565 176.300 -0.045 0.000 0.997 38 D CA 2.029 55.998 54.000 -0.050 0.000 0.833 38 D CB -0.498 40.292 40.800 -0.018 0.000 0.961 38 D HN 0.439 nan 8.370 nan 0.000 0.447 39 C N 0.456 119.736 119.300 -0.034 0.000 2.401 39 C HA -0.108 4.561 4.460 0.348 0.000 0.276 39 C C 2.983 177.951 174.990 -0.035 0.000 1.233 39 C CA 0.248 59.257 59.018 -0.016 0.000 1.753 39 C CB -0.965 26.795 27.740 0.033 0.000 2.029 39 C HN 0.186 nan 8.230 nan 0.000 0.478 40 V N 1.411 121.280 119.914 -0.076 0.000 2.307 40 V HA -0.192 4.137 4.120 0.348 0.000 0.245 40 V C 2.767 178.837 176.094 -0.040 0.000 1.045 40 V CA 2.130 64.390 62.300 -0.067 0.000 1.024 40 V CB -1.352 30.404 31.823 -0.111 0.000 0.651 40 V HN 0.588 nan 8.190 nan 0.000 0.449 41 A N 0.220 123.013 122.820 -0.044 0.000 1.948 41 A HA -0.215 4.314 4.320 0.348 0.000 0.220 41 A C 2.418 179.992 177.584 -0.016 0.000 1.177 41 A CA 2.363 54.386 52.037 -0.024 0.000 0.636 41 A CB -0.806 18.179 19.000 -0.025 0.000 0.815 41 A HN 0.602 nan 8.150 nan 0.000 0.449 42 A N -0.745 122.064 122.820 -0.019 0.000 1.933 42 A HA 0.052 4.581 4.320 0.348 0.000 0.218 42 A C 2.235 179.815 177.584 -0.006 0.000 1.175 42 A CA 1.788 53.817 52.037 -0.014 0.000 0.628 42 A CB -0.786 18.203 19.000 -0.018 0.000 0.814 42 A HN 0.390 nan 8.150 nan 0.000 0.444 43 V N -0.057 119.854 119.914 -0.005 0.000 2.239 43 V HA -0.035 4.294 4.120 0.348 0.000 0.242 43 V C 0.764 176.865 176.094 0.011 0.000 1.038 43 V CA 1.872 64.175 62.300 0.005 0.000 1.002 43 V CB -0.394 31.432 31.823 0.005 0.000 0.641 43 V HN 0.673 nan 8.190 nan 0.000 0.449 44 D N -0.719 119.687 120.400 0.011 0.000 2.616 44 D HA 0.202 5.051 4.640 0.348 0.000 0.238 44 D C -2.234 174.074 176.300 0.014 0.000 1.354 44 D CA -1.673 52.339 54.000 0.020 0.000 0.970 44 D CB 2.200 43.024 40.800 0.040 0.000 1.369 44 D HN 0.058 nan 8.370 nan 0.000 0.585 45 P HA -0.066 nan 4.420 nan 0.000 0.222 45 P C 1.232 178.541 177.300 0.015 0.000 1.147 45 P CA 0.143 63.248 63.100 0.007 0.000 0.790 45 P CB 0.681 32.385 31.700 0.006 0.000 0.780 46 L N -1.689 119.548 121.223 0.024 0.000 2.592 46 L HA 0.264 4.813 4.340 0.348 0.000 0.227 46 L C 1.293 178.191 176.870 0.047 0.000 1.127 46 L CA -0.163 54.696 54.840 0.032 0.000 0.884 46 L CB -1.461 40.616 42.059 0.030 0.000 1.065 46 L HN 0.094 nan 8.230 nan 0.000 0.457 47 M N 0.099 119.727 119.600 0.047 0.000 2.235 47 M HA 0.251 4.940 4.480 0.348 0.000 0.351 47 M C 0.088 176.429 176.300 0.068 0.000 1.178 47 M CA -0.159 55.181 55.300 0.067 0.000 1.143 47 M CB 0.791 33.426 32.600 0.058 0.000 1.530 47 M HN -0.110 nan 8.290 nan 0.000 0.461 48 R N 2.797 123.368 120.500 0.119 0.000 2.410 48 R HA 0.581 5.129 4.340 0.348 0.000 0.288 48 R C -1.377 175.022 176.300 0.166 0.000 1.051 48 R CA -0.399 55.801 56.100 0.167 0.000 1.021 48 R CB 0.776 31.276 30.300 0.335 0.000 1.032 48 R HN 0.601 nan 8.270 nan 0.000 0.481 49 L N 3.195 124.472 121.223 0.091 0.000 2.322 49 L HA 0.488 5.037 4.340 0.348 0.000 0.281 49 L C -1.573 175.413 176.870 0.195 0.000 1.014 49 L CA -0.383 54.482 54.840 0.042 0.000 0.815 49 L CB 0.894 42.731 42.059 -0.370 0.000 1.247 49 L HN 0.500 nan 8.230 nan 0.000 0.421 50 Y N 1.890 122.320 120.300 0.215 0.000 2.446 50 Y HA 0.593 5.352 4.550 0.349 0.000 0.345 50 Y C 0.257 176.437 175.900 0.468 0.000 0.984 50 Y CA -0.712 57.584 58.100 0.326 0.000 1.058 50 Y CB 2.305 40.863 38.460 0.162 0.000 1.220 50 Y HN 0.550 nan 8.280 nan 0.000 0.455 51 T N 4.823 119.730 114.554 0.588 0.000 2.882 51 T HA 0.579 5.138 4.350 0.348 0.000 0.287 51 T C -0.840 174.116 174.700 0.426 0.000 0.992 51 T CA -0.355 61.994 62.100 0.416 0.000 1.076 51 T CB 0.310 69.340 68.868 0.270 0.000 0.961 51 T HN 0.444 nan 8.240 nan 0.000 0.490 52 F N -0.970 118.994 119.950 0.024 0.000 2.754 52 F HA 0.868 5.602 4.527 0.344 0.000 0.320 52 F C 0.185 175.953 175.800 -0.054 0.000 1.156 52 F CA -0.716 57.291 58.000 0.011 0.000 0.950 52 F CB 0.729 39.742 39.000 0.021 0.000 1.388 52 F HN 1.044 nan 8.300 nan 0.000 0.485 53 G N 0.648 109.261 108.800 -0.313 0.000 2.728 53 G HA2 0.069 4.238 3.960 0.348 0.000 0.294 53 G HA3 0.069 4.238 3.960 0.348 0.000 0.294 53 G C 0.532 175.276 174.900 -0.260 0.000 1.342 53 G CA 0.450 45.315 45.100 -0.391 0.000 0.866 53 G HN 2.074 nan 8.290 nan 0.000 0.534 54 S N -1.479 114.037 115.700 -0.307 0.000 2.402 54 S HA -0.182 4.497 4.470 0.348 0.000 0.233 54 S C 2.278 176.713 174.600 -0.275 0.000 1.030 54 S CA 2.897 60.839 58.200 -0.429 0.000 1.003 54 S CB -0.844 62.094 63.200 -0.436 0.000 0.813 54 S HN 1.500 nan 8.310 nan 0.000 0.477 55 T N 1.886 116.354 114.554 -0.143 0.000 2.720 55 T HA -0.042 4.517 4.350 0.348 0.000 0.268 55 T C 1.857 176.560 174.700 0.006 0.000 1.037 55 T CA 1.583 63.675 62.100 -0.014 0.000 1.144 55 T CB -0.543 68.349 68.868 0.038 0.000 0.864 55 T HN 0.348 nan 8.240 nan 0.000 0.444 56 V N 0.679 120.586 119.914 -0.012 0.000 2.446 56 V HA -0.054 4.275 4.120 0.348 0.000 0.244 56 V C 2.646 178.777 176.094 0.062 0.000 1.039 56 V CA 0.837 63.166 62.300 0.049 0.000 1.045 56 V CB -0.475 31.401 31.823 0.088 0.000 0.681 56 V HN 0.282 nan 8.190 nan 0.000 0.459 57 V N -0.617 119.298 119.914 0.002 0.000 2.287 57 V HA -0.264 4.065 4.120 0.348 0.000 0.248 57 V C 2.261 178.428 176.094 0.121 0.000 1.053 57 V CA 2.181 64.513 62.300 0.054 0.000 1.027 57 V CB -0.707 31.055 31.823 -0.102 0.000 0.646 57 V HN 0.543 nan 8.190 nan 0.000 0.447 58 Y N 0.275 120.549 120.300 -0.044 0.000 2.490 58 Y HA 0.359 5.118 4.550 0.348 0.000 0.285 58 Y C 2.142 177.980 175.900 -0.103 0.000 1.117 58 Y CA 0.086 58.077 58.100 -0.181 0.000 1.262 58 Y CB -0.793 37.503 38.460 -0.274 0.000 1.043 58 Y HN 0.362 nan 8.280 nan 0.000 0.553 59 G N 0.457 109.326 108.800 0.115 0.000 2.153 59 G HA2 -0.184 3.985 3.960 0.348 0.000 0.252 59 G HA3 -0.184 3.985 3.960 0.348 0.000 0.252 59 G C -0.008 174.966 174.900 0.123 0.000 0.994 59 G CA 0.447 45.602 45.100 0.092 0.000 0.698 59 G HN 0.627 nan 8.290 nan 0.000 0.521 60 V N -3.813 116.169 119.914 0.113 0.000 3.147 60 V HA 0.849 5.178 4.120 0.348 0.000 0.306 60 V C -0.568 175.569 176.094 0.071 0.000 1.209 60 V CA -1.244 61.117 62.300 0.102 0.000 1.023 60 V CB 2.077 33.899 31.823 -0.002 0.000 1.059 60 V HN 0.654 nan 8.190 nan 0.000 0.435 61 H N 1.069 120.109 119.070 -0.050 0.000 2.504 61 H HA 0.675 5.449 4.556 0.362 0.000 0.322 61 H C -0.184 175.042 175.328 -0.171 0.000 1.055 61 H CA -0.079 55.907 56.048 -0.102 0.000 1.231 61 H CB 1.441 31.130 29.762 -0.121 0.000 1.417 61 H HN 0.890 nan 8.280 nan 0.000 0.472 62 E N 2.813 122.668 120.200 -0.575 0.000 2.250 62 E HA 0.189 4.748 4.350 0.348 0.000 0.265 62 E C -0.489 175.759 176.600 -0.586 0.000 1.033 62 E CA -1.165 54.843 56.400 -0.654 0.000 0.888 62 E CB 1.389 30.674 29.700 -0.691 0.000 1.151 62 E HN 0.417 nan 8.360 nan 0.000 0.412 63 K N 0.440 120.438 120.400 -0.669 0.000 2.401 63 K HA 0.117 4.646 4.320 0.348 0.000 0.278 63 K C 0.653 177.160 176.600 -0.155 0.000 1.018 63 K CA 0.936 57.053 56.287 -0.283 0.000 0.981 63 K CB 0.173 32.569 32.500 -0.174 0.000 0.933 63 K HN 0.745 nan 8.250 nan 0.000 0.477 64 G N 2.109 110.883 108.800 -0.044 0.000 2.184 64 G HA2 -0.250 3.919 3.960 0.348 0.000 0.264 64 G HA3 -0.250 3.919 3.960 0.348 0.000 0.264 64 G C -0.157 174.722 174.900 -0.036 0.000 0.975 64 G CA 0.431 45.526 45.100 -0.008 0.000 0.642 64 G HN 0.575 nan 8.290 nan 0.000 0.536 65 S N 1.764 117.394 115.700 -0.118 0.000 2.499 65 S HA 0.487 5.166 4.470 0.348 0.000 0.279 65 S C 0.592 175.168 174.600 -0.040 0.000 1.219 65 S CA -0.069 58.032 58.200 -0.164 0.000 1.062 65 S CB 1.292 64.254 63.200 -0.396 0.000 0.978 65 S HN 0.612 nan 8.310 nan 0.000 0.489 66 D N 1.878 122.262 120.400 -0.028 0.000 2.274 66 D HA 0.237 5.086 4.640 0.348 0.000 0.256 66 D C -0.213 176.114 176.300 0.045 0.000 1.274 66 D CA -0.359 53.651 54.000 0.018 0.000 0.998 66 D CB 0.114 40.894 40.800 -0.034 0.000 1.139 66 D HN 0.213 nan 8.370 nan 0.000 0.540 67 V N -0.449 119.449 119.914 -0.027 0.000 2.656 67 V HA 0.322 4.651 4.120 0.348 0.000 0.307 67 V C -1.050 174.790 176.094 -0.424 0.000 1.051 67 V CA -0.860 61.299 62.300 -0.235 0.000 0.893 67 V CB 1.716 33.334 31.823 -0.343 0.000 0.999 67 V HN 0.480 nan 8.190 nan 0.000 0.426 68 D N 3.741 123.797 120.400 -0.573 0.000 2.256 68 D HA 0.670 5.519 4.640 0.348 0.000 0.240 68 D C -0.991 175.048 176.300 -0.435 0.000 1.062 68 D CA -0.004 53.659 54.000 -0.561 0.000 0.832 68 D CB 1.535 41.742 40.800 -0.990 0.000 1.135 68 D HN 0.317 nan 8.370 nan 0.000 0.484 69 F N 1.073 121.191 119.950 0.280 0.000 2.538 69 F HA 0.631 5.359 4.527 0.336 0.000 0.325 69 F C -0.154 175.908 175.800 0.437 0.000 1.066 69 F CA -1.257 56.946 58.000 0.339 0.000 0.946 69 F CB 1.734 40.775 39.000 0.068 0.000 1.199 69 F HN 0.059 nan 8.300 nan 0.000 0.473 70 V N 3.071 123.238 119.914 0.422 0.000 2.789 70 V HA 0.633 4.962 4.120 0.348 0.000 0.311 70 V C -1.462 174.691 176.094 0.099 0.000 1.073 70 V CA -0.718 61.632 62.300 0.083 0.000 0.921 70 V CB 2.262 33.855 31.823 -0.384 0.000 1.009 70 V HN 0.510 nan 8.190 nan 0.000 0.426 71 V N 7.787 127.705 119.914 0.007 0.000 2.383 71 V HA 0.516 4.845 4.120 0.348 0.000 0.275 71 V C -0.177 175.924 176.094 0.012 0.000 1.036 71 V CA -0.200 62.099 62.300 -0.002 0.000 0.889 71 V CB 1.170 32.940 31.823 -0.088 0.000 0.985 71 V HN 0.702 nan 8.190 nan 0.000 0.459 72 L N 4.985 126.273 121.223 0.107 0.000 2.370 72 L HA 0.611 5.160 4.340 0.348 0.000 0.266 72 L C -0.077 176.892 176.870 0.165 0.000 1.002 72 L CA -0.837 54.082 54.840 0.131 0.000 0.818 72 L CB 2.087 44.146 42.059 0.001 0.000 1.325 72 L HN 0.453 nan 8.230 nan 0.000 0.418 73 N N 1.322 120.122 118.700 0.166 0.000 2.503 73 N HA 0.072 5.021 4.740 0.348 0.000 0.267 73 N C 0.683 176.230 175.510 0.062 0.000 1.214 73 N CA -0.207 52.901 53.050 0.097 0.000 0.959 73 N CB 1.601 40.105 38.487 0.028 0.000 1.142 73 N HN 0.590 nan 8.380 nan 0.000 0.455 74 K N 0.500 120.934 120.400 0.057 0.000 2.059 74 K HA -0.208 4.321 4.320 0.348 0.000 0.212 74 K C 1.546 178.160 176.600 0.023 0.000 1.050 74 K CA 2.082 58.399 56.287 0.050 0.000 0.927 74 K CB -0.166 32.358 32.500 0.041 0.000 0.714 74 K HN 0.746 nan 8.250 nan 0.000 0.447 75 T N -1.354 113.202 114.554 0.004 0.000 2.995 75 T HA -0.080 4.479 4.350 0.348 0.000 0.269 75 T C 1.194 175.878 174.700 -0.027 0.000 1.091 75 T CA 1.244 63.336 62.100 -0.014 0.000 1.128 75 T CB -0.235 68.619 68.868 -0.024 0.000 0.891 75 T HN 0.172 nan 8.240 nan 0.000 0.492 76 D N 1.254 121.636 120.400 -0.030 0.000 2.144 76 D HA -0.013 4.836 4.640 0.348 0.000 0.200 76 D C 2.259 178.519 176.300 -0.066 0.000 0.978 76 D CA 0.603 54.575 54.000 -0.047 0.000 0.833 76 D CB -0.444 40.338 40.800 -0.030 0.000 0.961 76 D HN 0.330 nan 8.370 nan 0.000 0.470 77 V N 1.187 121.072 119.914 -0.047 0.000 2.255 77 V HA -0.171 4.158 4.120 0.348 0.000 0.243 77 V C 2.202 178.280 176.094 -0.028 0.000 1.038 77 V CA 1.487 63.756 62.300 -0.051 0.000 1.008 77 V CB -0.465 31.375 31.823 0.029 0.000 0.645 77 V HN 0.168 nan 8.190 nan 0.000 0.449 78 E N -0.067 120.130 120.200 -0.006 0.000 2.267 78 E HA -0.221 4.338 4.350 0.348 0.000 0.197 78 E C 0.700 177.291 176.600 -0.016 0.000 0.998 78 E CA 1.140 57.538 56.400 -0.004 0.000 0.830 78 E CB -0.108 29.594 29.700 0.003 0.000 0.751 78 E HN 0.535 nan 8.360 nan 0.000 0.491 79 D N -0.204 120.179 120.400 -0.028 0.000 2.781 79 D HA 0.099 4.947 4.640 0.348 0.000 0.254 79 D C 0.767 177.036 176.300 -0.053 0.000 1.213 79 D CA -0.191 53.789 54.000 -0.034 0.000 0.994 79 D CB 0.264 41.045 40.800 -0.033 0.000 1.019 79 D HN 0.047 nan 8.370 nan 0.000 0.514 80 G N 1.655 110.422 108.800 -0.055 0.000 3.026 80 G HA2 -0.081 4.088 3.960 0.348 0.000 0.208 80 G HA3 -0.081 4.088 3.960 0.348 0.000 0.208 80 G C 0.811 175.654 174.900 -0.096 0.000 1.169 80 G CA -0.160 44.889 45.100 -0.085 0.000 0.788 80 G HN 0.277 nan 8.290 nan 0.000 0.533 81 K N 0.423 120.785 120.400 -0.064 0.000 3.146 81 K HA 0.424 4.953 4.320 0.348 0.000 0.168 81 K C -0.700 175.885 176.600 -0.024 0.000 1.075 81 K CA -0.286 55.973 56.287 -0.047 0.000 0.843 81 K CB 0.438 32.927 32.500 -0.019 0.000 1.002 81 K HN 0.171 nan 8.250 nan 0.000 0.597 82 G N -0.066 108.713 108.800 -0.036 0.000 2.759 82 G HA2 0.488 4.657 3.960 0.348 0.000 0.297 82 G HA3 0.488 4.657 3.960 0.348 0.000 0.297 82 G C -0.494 174.396 174.900 -0.016 0.000 1.434 82 G CA -0.701 44.390 45.100 -0.014 0.000 0.980 82 G HN 0.277 nan 8.290 nan 0.000 0.531 83 G N 0.354 109.162 108.800 0.014 0.000 2.569 83 G HA2 0.450 4.619 3.960 0.348 0.000 0.249 83 G HA3 0.450 4.619 3.960 0.348 0.000 0.249 83 G C -0.545 174.363 174.900 0.014 0.000 1.216 83 G CA -0.438 44.679 45.100 0.029 0.000 0.845 83 G HN 0.478 nan 8.290 nan 0.000 0.568 84 D N 0.543 120.956 120.400 0.022 0.000 2.348 84 D HA 0.399 5.248 4.640 0.348 0.000 0.253 84 D C 0.776 177.098 176.300 0.037 0.000 1.161 84 D CA 0.218 54.230 54.000 0.021 0.000 0.876 84 D CB 1.470 42.283 40.800 0.021 0.000 1.160 84 D HN 0.510 nan 8.370 nan 0.000 0.459 85 A N 1.842 124.680 122.820 0.030 0.000 2.445 85 A HA 0.399 4.928 4.320 0.348 0.000 0.242 85 A C 1.267 178.877 177.584 0.043 0.000 1.075 85 A CA 0.178 52.235 52.037 0.034 0.000 0.777 85 A CB 0.539 19.553 19.000 0.023 0.000 1.013 85 A HN 0.622 nan 8.150 nan 0.000 0.493 86 A N 1.629 124.477 122.820 0.047 0.000 2.016 86 A HA 0.198 4.727 4.320 0.348 0.000 0.217 86 A C 1.535 179.146 177.584 0.045 0.000 1.162 86 A CA 1.501 53.568 52.037 0.051 0.000 0.662 86 A CB -1.270 17.764 19.000 0.056 0.000 0.812 86 A HN 1.274 nan 8.150 nan 0.000 0.450 87 T N -2.780 111.797 114.554 0.039 0.000 2.791 87 T HA 0.121 4.679 4.350 0.348 0.000 0.323 87 T C 0.857 175.577 174.700 0.035 0.000 1.082 87 T CA 0.517 62.638 62.100 0.035 0.000 1.084 87 T CB 0.558 69.444 68.868 0.028 0.000 0.992 87 T HN 0.276 nan 8.240 nan 0.000 0.547 88 Q N 0.475 120.294 119.800 0.031 0.000 2.077 88 Q HA -0.150 4.399 4.340 0.348 0.000 0.206 88 Q C 2.237 178.256 176.000 0.032 0.000 0.989 88 Q CA 2.509 58.329 55.803 0.030 0.000 0.853 88 Q CB -1.057 27.696 28.738 0.025 0.000 0.907 88 Q HN 0.773 nan 8.270 nan 0.000 0.418 89 V N -1.980 117.952 119.914 0.029 0.000 2.307 89 V HA -0.147 4.182 4.120 0.348 0.000 0.245 89 V C 2.180 178.297 176.094 0.039 0.000 1.045 89 V CA 1.812 64.129 62.300 0.028 0.000 1.024 89 V CB -1.782 30.052 31.823 0.018 0.000 0.651 89 V HN 0.359 nan 8.190 nan 0.000 0.449 90 A N 0.504 123.348 122.820 0.039 0.000 1.883 90 A HA -0.271 4.258 4.320 0.348 0.000 0.217 90 A C 2.415 180.048 177.584 0.082 0.000 1.186 90 A CA 2.559 54.630 52.037 0.056 0.000 0.624 90 A CB -0.708 18.320 19.000 0.047 0.000 0.822 90 A HN 0.613 nan 8.150 nan 0.000 0.444 91 K N -1.026 119.411 120.400 0.063 0.000 2.057 91 K HA -0.089 4.440 4.320 0.348 0.000 0.207 91 K C 2.025 178.662 176.600 0.061 0.000 1.049 91 K CA 1.243 57.566 56.287 0.059 0.000 0.931 91 K CB -0.473 32.054 32.500 0.046 0.000 0.714 91 K HN 0.430 nan 8.250 nan 0.000 0.440 92 G N 0.767 109.601 108.800 0.056 0.000 2.422 92 G HA2 -0.207 3.962 3.960 0.348 0.000 0.218 92 G HA3 -0.207 3.962 3.960 0.348 0.000 0.218 92 G C 1.313 176.258 174.900 0.075 0.000 1.140 92 G CA 0.362 45.495 45.100 0.054 0.000 0.775 92 G HN 0.184 nan 8.290 nan 0.000 0.545 93 L N 0.309 121.594 121.223 0.103 0.000 2.109 93 L HA 0.071 4.620 4.340 0.348 0.000 0.207 93 L C 2.911 179.926 176.870 0.242 0.000 1.086 93 L CA 1.556 56.495 54.840 0.165 0.000 0.760 93 L CB -0.582 41.569 42.059 0.153 0.000 0.910 93 L HN 0.291 nan 8.230 nan 0.000 0.437 94 Q N -1.257 118.658 119.800 0.191 0.000 2.079 94 Q HA -0.118 4.431 4.340 0.348 0.000 0.200 94 Q C 2.221 178.221 176.000 0.001 0.000 0.974 94 Q CA 1.495 57.334 55.803 0.061 0.000 0.840 94 Q CB -0.284 28.485 28.738 0.053 0.000 0.898 94 Q HN 0.604 nan 8.270 nan 0.000 0.430 95 A N 0.953 123.794 122.820 0.035 0.000 1.969 95 A HA -0.204 4.325 4.320 0.348 0.000 0.218 95 A C 1.666 179.265 177.584 0.025 0.000 1.169 95 A CA 1.620 53.672 52.037 0.024 0.000 0.635 95 A CB -0.360 18.659 19.000 0.031 0.000 0.810 95 A HN 0.271 nan 8.150 nan 0.000 0.445 96 D N -0.319 120.108 120.400 0.045 0.000 2.097 96 D HA -0.120 4.729 4.640 0.348 0.000 0.197 96 D C 1.658 177.982 176.300 0.039 0.000 0.984 96 D CA 1.167 55.196 54.000 0.049 0.000 0.826 96 D CB -0.197 40.645 40.800 0.070 0.000 0.973 96 D HN 0.283 nan 8.370 nan 0.000 0.460 97 I N 0.222 120.812 120.570 0.033 0.000 2.252 97 I HA -0.151 4.228 4.170 0.348 0.000 0.245 97 I C 2.201 178.291 176.117 -0.044 0.000 1.102 97 I CA 0.868 62.159 61.300 -0.014 0.000 1.385 97 I CB -0.125 37.810 38.000 -0.109 0.000 1.064 97 I HN 0.078 nan 8.210 nan 0.000 0.414 98 L N -0.129 121.061 121.223 -0.055 0.000 2.083 98 L HA -0.221 4.328 4.340 0.348 0.000 0.209 98 L C 2.612 179.487 176.870 0.008 0.000 1.083 98 L CA 1.289 56.114 54.840 -0.024 0.000 0.752 98 L CB -0.868 41.181 42.059 -0.016 0.000 0.899 98 L HN 0.312 nan 8.230 nan 0.000 0.433 99 A N 0.032 122.859 122.820 0.012 0.000 1.873 99 A HA -0.202 4.327 4.320 0.348 0.000 0.215 99 A C 2.323 179.921 177.584 0.022 0.000 1.186 99 A CA 1.488 53.537 52.037 0.021 0.000 0.616 99 A CB -0.304 18.709 19.000 0.021 0.000 0.823 99 A HN 0.279 nan 8.150 nan 0.000 0.442 100 K N -0.861 119.550 120.400 0.020 0.000 2.001 100 K HA -0.194 4.335 4.320 0.348 0.000 0.214 100 K C 1.972 178.584 176.600 0.022 0.000 1.050 100 K CA 1.618 57.917 56.287 0.019 0.000 0.934 100 K CB -0.616 31.895 32.500 0.019 0.000 0.718 100 K HN 0.380 nan 8.250 nan 0.000 0.443 101 L N 1.296 122.531 121.223 0.019 0.000 2.043 101 L HA -0.212 4.337 4.340 0.348 0.000 0.212 101 L C 2.271 179.175 176.870 0.057 0.000 1.075 101 L CA 2.041 56.899 54.840 0.031 0.000 0.752 101 L CB -0.732 41.340 42.059 0.022 0.000 0.891 101 L HN 0.205 nan 8.230 nan 0.000 0.432 102 A N -0.660 122.195 122.820 0.058 0.000 1.908 102 A HA -0.285 4.244 4.320 0.348 0.000 0.218 102 A C 2.450 180.072 177.584 0.064 0.000 1.181 102 A CA 1.920 54.000 52.037 0.073 0.000 0.627 102 A CB -0.632 18.403 19.000 0.057 0.000 0.818 102 A HN 0.498 nan 8.150 nan 0.000 0.445 103 R N -0.577 119.949 120.500 0.042 0.000 2.097 103 R HA -0.147 4.401 4.340 0.348 0.000 0.236 103 R C 2.020 178.336 176.300 0.027 0.000 1.135 103 R CA 2.143 58.260 56.100 0.029 0.000 0.934 103 R CB -0.701 29.611 30.300 0.020 0.000 0.846 103 R HN 0.313 nan 8.270 nan 0.000 0.431 104 V N 0.887 120.817 119.914 0.027 0.000 2.332 104 V HA -0.287 4.042 4.120 0.348 0.000 0.248 104 V C 2.256 178.370 176.094 0.033 0.000 1.055 104 V CA 2.096 64.407 62.300 0.018 0.000 1.038 104 V CB -0.482 31.350 31.823 0.015 0.000 0.651 104 V HN 0.351 nan 8.190 nan 0.000 0.450 105 I N -0.492 120.131 120.570 0.089 0.000 2.179 105 I HA -0.252 4.127 4.170 0.348 0.000 0.242 105 I C 2.797 178.983 176.117 0.116 0.000 1.088 105 I CA 1.669 63.070 61.300 0.167 0.000 1.357 105 I CB -0.492 37.673 38.000 0.274 0.000 1.051 105 I HN 0.207 nan 8.210 nan 0.000 0.409 106 R N 0.490 121.046 120.500 0.092 0.000 2.091 106 R HA -0.217 4.332 4.340 0.348 0.000 0.238 106 R C 2.338 178.626 176.300 -0.019 0.000 1.136 106 R CA 1.517 57.648 56.100 0.051 0.000 0.959 106 R CB -0.353 29.977 30.300 0.050 0.000 0.856 106 R HN 0.508 nan 8.270 nan 0.000 0.437 107 Q N 0.299 120.080 119.800 -0.031 0.000 2.084 107 Q HA -0.146 4.403 4.340 0.348 0.000 0.202 107 Q C 1.838 177.752 176.000 -0.142 0.000 0.978 107 Q CA 1.396 57.158 55.803 -0.068 0.000 0.844 107 Q CB 0.026 28.731 28.738 -0.054 0.000 0.898 107 Q HN 0.246 nan 8.270 nan 0.000 0.426 108 K N -0.644 119.644 120.400 -0.186 0.000 2.366 108 K HA -0.011 4.518 4.320 0.348 0.000 0.198 108 K C 0.093 176.227 176.600 -0.777 0.000 1.044 108 K CA 0.550 56.593 56.287 -0.405 0.000 0.973 108 K CB 0.455 32.743 32.500 -0.353 0.000 0.767 108 K HN 0.208 nan 8.250 nan 0.000 0.475 109 H N 0.438 119.270 119.070 -0.397 0.000 2.490 109 H HA 0.112 4.939 4.556 0.452 0.000 0.230 109 H C 0.679 175.780 175.328 -0.379 0.000 1.417 109 H CA -0.161 55.481 56.048 -0.676 0.000 1.449 109 H CB 0.387 29.191 29.762 -1.596 0.000 1.649 109 H HN -0.002 nan 8.280 nan 0.000 0.519 110 L N 0.328 121.456 121.223 -0.158 0.000 2.270 110 L HA -0.206 4.342 4.340 0.348 0.000 0.217 110 L C 2.326 179.208 176.870 0.020 0.000 1.107 110 L CA 1.759 56.567 54.840 -0.053 0.000 0.772 110 L CB -0.368 41.657 42.059 -0.057 0.000 0.902 110 L HN 0.301 nan 8.230 nan 0.000 0.439 111 S N -1.647 114.079 115.700 0.044 0.000 2.501 111 S HA -0.040 4.639 4.470 0.348 0.000 0.220 111 S C 0.416 175.217 174.600 0.336 0.000 0.997 111 S CA -0.494 57.809 58.200 0.172 0.000 0.919 111 S CB -0.019 63.304 63.200 0.204 0.000 0.778 111 S HN 0.295 nan 8.310 nan 0.000 0.523 112 W N 3.115 124.437 121.300 0.037 0.000 2.322 112 W HA 0.522 5.138 4.660 -0.072 0.000 0.307 112 W C 0.190 176.695 176.519 -0.023 0.000 1.220 112 W CA -2.094 55.244 57.345 -0.011 0.000 1.210 112 W CB -0.566 28.882 29.460 -0.020 0.000 1.223 112 W HN 0.202 nan 8.180 nan 0.000 0.511 113 N N 1.798 120.583 118.700 0.142 0.000 2.470 113 N HA 0.331 5.280 4.740 0.348 0.000 0.268 113 N C -1.338 174.192 175.510 0.032 0.000 1.136 113 N CA 0.105 53.191 53.050 0.061 0.000 0.961 113 N CB 0.682 39.171 38.487 0.003 0.000 1.067 113 N HN 0.109 nan 8.380 nan 0.000 0.468 114 V N 3.449 123.393 119.914 0.051 0.000 2.349 114 V HA 0.284 4.613 4.120 0.348 0.000 0.284 114 V C -0.239 175.867 176.094 0.019 0.000 1.014 114 V CA -0.802 61.519 62.300 0.035 0.000 0.826 114 V CB 1.009 32.889 31.823 0.095 0.000 1.009 114 V HN 0.684 nan 8.190 nan 0.000 0.431 115 E N 3.867 124.064 120.200 -0.005 0.000 2.171 115 E HA 0.443 5.002 4.350 0.348 0.000 0.271 115 E C -0.783 175.821 176.600 0.007 0.000 0.916 115 E CA -0.631 55.769 56.400 -0.001 0.000 0.774 115 E CB 1.606 31.298 29.700 -0.013 0.000 1.128 115 E HN 0.719 nan 8.360 nan 0.000 0.403 116 E N 2.984 123.192 120.200 0.014 0.000 2.081 116 E HA 0.228 4.787 4.350 0.348 0.000 0.281 116 E C -0.901 175.708 176.600 0.015 0.000 0.986 116 E CA -0.547 55.864 56.400 0.018 0.000 0.796 116 E CB 1.729 31.441 29.700 0.021 0.000 1.085 116 E HN 0.229 nan 8.360 nan 0.000 0.398 117 V N 4.451 124.375 119.914 0.017 0.000 2.407 117 V HA 0.222 4.551 4.120 0.348 0.000 0.278 117 V C 0.760 176.866 176.094 0.019 0.000 1.037 117 V CA -0.367 61.942 62.300 0.015 0.000 0.900 117 V CB 1.339 33.170 31.823 0.013 0.000 0.983 117 V HN 0.663 nan 8.190 nan 0.000 0.459 118 R N 2.293 122.803 120.500 0.017 0.000 2.164 118 R HA 0.265 4.814 4.340 0.348 0.000 0.198 118 R C 2.151 178.462 176.300 0.018 0.000 1.028 118 R CA 0.092 56.203 56.100 0.018 0.000 1.083 118 R CB -0.170 30.140 30.300 0.016 0.000 1.026 118 R HN 0.529 nan 8.270 nan 0.000 0.514 119 R N 0.725 121.234 120.500 0.014 0.000 2.196 119 R HA -0.170 4.379 4.340 0.348 0.000 0.244 119 R C 0.747 177.057 176.300 0.016 0.000 1.121 119 R CA 2.151 58.259 56.100 0.013 0.000 0.930 119 R CB -1.437 28.869 30.300 0.010 0.000 0.890 119 R HN 0.392 nan 8.270 nan 0.000 0.435 120 T N -1.267 113.300 114.554 0.020 0.000 2.788 120 T HA -0.095 4.464 4.350 0.348 0.000 0.333 120 T C 1.137 175.855 174.700 0.030 0.000 1.090 120 T CA 0.033 62.148 62.100 0.026 0.000 1.094 120 T CB 0.923 69.811 68.868 0.033 0.000 0.999 120 T HN 0.353 nan 8.240 nan 0.000 0.549 121 R N 0.483 121.004 120.500 0.034 0.000 2.096 121 R HA -0.059 4.489 4.340 0.348 0.000 0.240 121 R C 0.184 176.510 176.300 0.044 0.000 1.139 121 R CA 1.294 57.417 56.100 0.038 0.000 0.952 121 R CB -0.416 29.911 30.300 0.045 0.000 0.854 121 R HN 0.602 nan 8.270 nan 0.000 0.436 122 V N 3.318 123.262 119.914 0.049 0.000 2.350 122 V HA 0.291 4.620 4.120 0.348 0.000 0.276 122 V C -2.219 173.903 176.094 0.047 0.000 1.028 122 V CA -2.114 60.216 62.300 0.051 0.000 0.860 122 V CB 1.281 33.142 31.823 0.063 0.000 0.990 122 V HN 0.231 nan 8.190 nan 0.000 0.453 123 P HA 0.097 nan 4.420 nan 0.000 0.262 123 P C -0.661 176.662 177.300 0.039 0.000 1.182 123 P CA 0.565 63.684 63.100 0.033 0.000 0.761 123 P CB 0.673 32.389 31.700 0.026 0.000 0.795 124 V N 4.585 124.525 119.914 0.043 0.000 2.969 124 V HA 0.344 4.672 4.120 0.348 0.000 0.304 124 V C -1.152 174.971 176.094 0.049 0.000 1.192 124 V CA -0.804 61.531 62.300 0.059 0.000 0.962 124 V CB 2.730 34.595 31.823 0.070 0.000 1.045 124 V HN 0.101 nan 8.190 nan 0.000 0.428 125 V N 7.228 127.181 119.914 0.065 0.000 2.370 125 V HA 0.597 4.926 4.120 0.348 0.000 0.283 125 V C 0.105 176.221 176.094 0.038 0.000 1.023 125 V CA -0.653 61.679 62.300 0.053 0.000 0.857 125 V CB 1.580 33.448 31.823 0.076 0.000 0.985 125 V HN 0.804 nan 8.190 nan 0.000 0.443 126 R N 3.977 124.469 120.500 -0.013 0.000 2.207 126 R HA 0.580 5.129 4.340 0.348 0.000 0.334 126 R C -1.171 175.025 176.300 -0.174 0.000 1.013 126 R CA -0.489 55.564 56.100 -0.077 0.000 0.858 126 R CB 1.759 32.021 30.300 -0.064 0.000 1.094 126 R HN 0.477 nan 8.270 nan 0.000 0.457 127 V N 4.281 123.968 119.914 -0.378 0.000 2.384 127 V HA 0.339 4.668 4.120 0.348 0.000 0.287 127 V C -0.020 175.667 176.094 -0.679 0.000 1.020 127 V CA -0.743 61.196 62.300 -0.602 0.000 0.850 127 V CB 1.680 32.841 31.823 -1.102 0.000 0.987 127 V HN 0.595 nan 8.190 nan 0.000 0.436 128 K N 3.355 123.478 120.400 -0.462 0.000 2.463 128 K HA 0.567 5.096 4.320 0.348 0.000 0.255 128 K C 0.439 176.803 176.600 -0.393 0.000 0.942 128 K CA -0.465 55.586 56.287 -0.394 0.000 0.814 128 K CB 2.318 34.690 32.500 -0.213 0.000 1.122 128 K HN 0.840 nan 8.250 nan 0.000 0.425 129 G N 1.358 109.839 108.800 -0.532 0.000 3.863 129 G HA2 0.401 4.570 3.960 0.348 0.000 0.290 129 G HA3 0.401 4.570 3.960 0.348 0.000 0.290 129 G C 0.420 175.234 174.900 -0.144 0.000 1.018 129 G CA -0.048 44.795 45.100 -0.427 0.000 0.824 129 G HN 0.883 nan 8.290 nan 0.000 0.507 130 G N -0.816 107.908 108.800 -0.126 0.000 2.757 130 G HA2 0.356 4.524 3.960 0.348 0.000 0.686 130 G HA3 0.356 4.524 3.960 0.348 0.000 0.686 130 G C 1.030 175.893 174.900 -0.063 0.000 1.452 130 G CA 0.302 45.366 45.100 -0.061 0.000 0.922 130 G HN 2.004 nan 8.290 nan 0.000 0.588 131 G N 0.546 109.323 108.800 -0.038 0.000 2.596 131 G HA2 0.077 4.246 3.960 0.348 0.000 0.304 131 G HA3 0.077 4.246 3.960 0.348 0.000 0.304 131 G C 1.798 176.674 174.900 -0.040 0.000 1.189 131 G CA 2.622 47.706 45.100 -0.026 0.000 0.986 131 G HN 2.562 nan 8.290 nan 0.000 0.548 132 A N -0.727 122.072 122.820 -0.036 0.000 1.968 132 A HA 0.455 4.983 4.320 0.348 0.000 0.217 132 A C 1.628 179.176 177.584 -0.060 0.000 1.169 132 A CA 1.906 53.923 52.037 -0.034 0.000 0.638 132 A CB -0.281 18.705 19.000 -0.023 0.000 0.812 132 A HN 1.491 nan 8.150 nan 0.000 0.446 133 V N 2.162 121.997 119.914 -0.131 0.000 2.400 133 V HA 0.202 4.530 4.120 0.348 0.000 0.263 133 V C -0.655 175.250 176.094 -0.314 0.000 1.026 133 V CA 0.559 62.698 62.300 -0.269 0.000 1.077 133 V CB -0.094 31.335 31.823 -0.655 0.000 1.054 133 V HN 0.462 nan 8.190 nan 0.000 0.477 134 D N 5.796 126.101 120.400 -0.159 0.000 2.365 134 D HA 0.465 5.314 4.640 0.348 0.000 0.235 134 D C -1.003 175.292 176.300 -0.009 0.000 1.368 134 D CA -0.300 53.592 54.000 -0.179 0.000 1.001 134 D CB 1.036 41.784 40.800 -0.087 0.000 1.364 134 D HN 0.290 nan 8.370 nan 0.000 0.577 135 F N 0.188 120.065 119.950 -0.122 0.000 2.665 135 F HA 0.605 5.316 4.527 0.307 0.000 0.308 135 F C -1.293 174.497 175.800 -0.017 0.000 1.112 135 F CA -0.977 56.986 58.000 -0.062 0.000 0.972 135 F CB 1.264 40.304 39.000 0.067 0.000 1.295 135 F HN -0.179 nan 8.300 nan 0.000 0.440 136 D N 2.902 123.433 120.400 0.219 0.000 2.185 136 D HA 0.648 5.497 4.640 0.348 0.000 0.247 136 D C -0.529 175.971 176.300 0.332 0.000 1.027 136 D CA -0.047 54.059 54.000 0.178 0.000 0.861 136 D CB 2.782 43.626 40.800 0.072 0.000 1.202 136 D HN 0.597 nan 8.370 nan 0.000 0.453 137 I N 0.936 121.686 120.570 0.300 0.000 2.466 137 I HA 0.263 4.641 4.170 0.348 0.000 0.289 137 I C 0.502 176.733 176.117 0.190 0.000 1.026 137 I CA -0.638 60.847 61.300 0.307 0.000 1.078 137 I CB 2.107 40.280 38.000 0.287 0.000 1.249 137 I HN 0.276 nan 8.210 nan 0.000 0.429 138 T N 2.155 116.818 114.554 0.183 0.000 2.927 138 T HA 0.926 5.485 4.350 0.348 0.000 0.286 138 T C -0.447 174.225 174.700 -0.046 0.000 1.040 138 T CA -0.856 61.284 62.100 0.067 0.000 1.010 138 T CB 2.226 71.145 68.868 0.085 0.000 1.177 138 T HN 0.709 nan 8.240 nan 0.000 0.546 139 A N 0.023 122.761 122.820 -0.136 0.000 2.454 139 A HA 0.662 5.191 4.320 0.348 0.000 0.302 139 A C -0.993 176.469 177.584 -0.204 0.000 1.079 139 A CA -0.979 50.864 52.037 -0.322 0.000 0.731 139 A CB 0.187 18.815 19.000 -0.620 0.000 1.299 139 A HN 1.107 nan 8.150 nan 0.000 0.413 140 Y N -0.969 119.302 120.300 -0.048 0.000 3.305 140 Y HA -0.199 4.563 4.550 0.353 0.000 0.212 140 Y C 0.390 176.241 175.900 -0.082 0.000 1.248 140 Y CA 1.237 59.302 58.100 -0.058 0.000 1.359 140 Y CB -1.896 36.546 38.460 -0.031 0.000 1.407 140 Y HN 0.674 nan 8.280 nan 0.000 0.572 141 R N 0.367 120.860 120.500 -0.012 0.000 2.500 141 R HA 0.378 4.927 4.340 0.348 0.000 0.299 141 R C 0.960 177.149 176.300 -0.185 0.000 1.038 141 R CA -0.733 55.319 56.100 -0.080 0.000 0.903 141 R CB 1.232 31.474 30.300 -0.097 0.000 1.177 141 R HN 0.382 nan 8.270 nan 0.000 0.455 142 R N 1.046 121.447 120.500 -0.166 0.000 2.276 142 R HA 0.078 4.627 4.340 0.348 0.000 0.196 142 R C 0.404 176.562 176.300 -0.236 0.000 0.961 142 R CA 0.239 56.196 56.100 -0.238 0.000 1.024 142 R CB 0.150 30.318 30.300 -0.220 0.000 0.940 142 R HN 0.325 nan 8.270 nan 0.000 0.480 143 N N 1.595 120.198 118.700 -0.160 0.000 2.270 143 N HA -0.068 4.881 4.740 0.348 0.000 0.181 143 N C 1.872 177.341 175.510 -0.068 0.000 1.016 143 N CA 1.481 54.475 53.050 -0.093 0.000 0.870 143 N CB -0.367 38.154 38.487 0.057 0.000 0.979 143 N HN 0.454 nan 8.380 nan 0.000 0.431 144 G N 1.214 109.919 108.800 -0.157 0.000 2.446 144 G HA2 -0.214 3.955 3.960 0.348 0.000 0.217 144 G HA3 -0.214 3.955 3.960 0.348 0.000 0.217 144 G C 1.711 176.562 174.900 -0.082 0.000 1.168 144 G CA 1.532 46.534 45.100 -0.162 0.000 0.771 144 G HN 0.314 nan 8.290 nan 0.000 0.551 145 V N -1.347 118.425 119.914 -0.236 0.000 2.379 145 V HA 0.076 4.405 4.120 0.348 0.000 0.245 145 V C 2.530 178.599 176.094 -0.042 0.000 1.044 145 V CA 1.924 64.170 62.300 -0.089 0.000 1.036 145 V CB -0.677 31.030 31.823 -0.194 0.000 0.664 145 V HN 0.275 nan 8.190 nan 0.000 0.453 146 R N 0.803 121.213 120.500 -0.149 0.000 2.096 146 R HA -0.137 4.412 4.340 0.348 0.000 0.235 146 R C 2.273 178.624 176.300 0.085 0.000 1.127 146 R CA 2.183 58.156 56.100 -0.213 0.000 0.968 146 R CB -0.401 29.487 30.300 -0.687 0.000 0.861 146 R HN 0.707 nan 8.270 nan 0.000 0.440 147 N N -0.626 118.200 118.700 0.211 0.000 2.120 147 N HA -0.116 4.833 4.740 0.348 0.000 0.188 147 N C 1.645 177.325 175.510 0.283 0.000 1.024 147 N CA 1.584 54.851 53.050 0.361 0.000 0.852 147 N CB 0.027 38.633 38.487 0.199 0.000 1.003 147 N HN 0.043 nan 8.380 nan 0.000 0.424 148 S N 0.272 116.087 115.700 0.192 0.000 2.355 148 S HA -0.077 4.602 4.470 0.348 0.000 0.222 148 S C 2.121 176.839 174.600 0.196 0.000 1.031 148 S CA 1.038 59.355 58.200 0.195 0.000 0.993 148 S CB -0.388 62.925 63.200 0.189 0.000 0.859 148 S HN 0.479 nan 8.310 nan 0.000 0.453 149 A N 1.300 124.217 122.820 0.160 0.000 1.940 149 A HA -0.095 4.434 4.320 0.348 0.000 0.219 149 A C 2.100 179.762 177.584 0.130 0.000 1.176 149 A CA 1.382 53.496 52.037 0.128 0.000 0.631 149 A CB -0.719 18.330 19.000 0.082 0.000 0.814 149 A HN 0.406 nan 8.150 nan 0.000 0.446 150 L N -0.259 121.075 121.223 0.185 0.000 1.994 150 L HA -0.122 4.427 4.340 0.348 0.000 0.208 150 L C 2.364 179.359 176.870 0.207 0.000 1.071 150 L CA 1.774 56.718 54.840 0.173 0.000 0.745 150 L CB -0.571 41.655 42.059 0.278 0.000 0.892 150 L HN 0.421 nan 8.230 nan 0.000 0.431 151 L N -0.972 120.419 121.223 0.279 0.000 2.083 151 L HA -0.223 4.325 4.340 0.348 0.000 0.209 151 L C 2.794 179.847 176.870 0.306 0.000 1.083 151 L CA 1.373 56.388 54.840 0.291 0.000 0.752 151 L CB -0.531 41.750 42.059 0.369 0.000 0.899 151 L HN 0.295 nan 8.230 nan 0.000 0.433 152 R N 0.027 120.701 120.500 0.290 0.000 2.081 152 R HA -0.170 4.379 4.340 0.348 0.000 0.235 152 R C 2.380 178.786 176.300 0.177 0.000 1.131 152 R CA 1.307 57.575 56.100 0.279 0.000 0.960 152 R CB -0.238 30.178 30.300 0.194 0.000 0.856 152 R HN 0.360 nan 8.270 nan 0.000 0.436 153 A N 0.207 123.069 122.820 0.071 0.000 1.873 153 A HA -0.231 4.298 4.320 0.348 0.000 0.218 153 A C 1.971 179.508 177.584 -0.078 0.000 1.193 153 A CA 1.524 53.530 52.037 -0.051 0.000 0.629 153 A CB -1.001 17.893 19.000 -0.177 0.000 0.826 153 A HN 0.497 nan 8.150 nan 0.000 0.447 154 Y N -2.051 118.203 120.300 -0.077 0.000 2.224 154 Y HA -0.179 4.579 4.550 0.347 0.000 0.289 154 Y C 2.119 177.935 175.900 -0.141 0.000 1.146 154 Y CA 1.425 59.422 58.100 -0.173 0.000 1.182 154 Y CB -0.286 37.973 38.460 -0.335 0.000 0.983 154 Y HN 0.337 nan 8.280 nan 0.000 0.524 155 F N -0.055 120.030 119.950 0.226 0.000 2.456 155 F HA -0.075 4.661 4.527 0.349 0.000 0.298 155 F C 1.956 177.809 175.800 0.088 0.000 1.104 155 F CA 0.796 58.888 58.000 0.153 0.000 1.435 155 F CB -0.413 38.688 39.000 0.168 0.000 1.078 155 F HN 0.108 nan 8.300 nan 0.000 0.546 156 E N -0.347 119.988 120.200 0.225 0.000 2.347 156 E HA -0.160 4.399 4.350 0.348 0.000 0.196 156 E C 1.892 178.543 176.600 0.085 0.000 1.008 156 E CA 0.393 56.864 56.400 0.119 0.000 0.852 156 E CB -0.141 29.603 29.700 0.073 0.000 0.783 156 E HN 0.577 nan 8.360 nan 0.000 0.505 157 Q N 0.262 120.118 119.800 0.094 0.000 2.096 157 Q HA -0.038 4.511 4.340 0.348 0.000 0.197 157 Q C 0.807 176.858 176.000 0.085 0.000 0.964 157 Q CA 0.673 56.518 55.803 0.071 0.000 0.838 157 Q CB 0.290 29.074 28.738 0.076 0.000 0.906 157 Q HN -0.016 nan 8.270 nan 0.000 0.444 158 N N -0.736 118.042 118.700 0.130 0.000 2.722 158 N HA 0.157 5.106 4.740 0.348 0.000 0.242 158 N C -2.495 173.118 175.510 0.172 0.000 1.398 158 N CA -1.539 51.589 53.050 0.131 0.000 0.755 158 N CB 1.186 39.755 38.487 0.135 0.000 1.268 158 N HN -0.176 nan 8.380 nan 0.000 0.522 159 P HA -0.003 nan 4.420 nan 0.000 0.218 159 P C -1.537 175.786 177.300 0.037 0.000 1.148 159 P CA 0.936 64.086 63.100 0.083 0.000 0.822 159 P CB -0.313 31.404 31.700 0.028 0.000 0.784 160 P HA -0.049 nan 4.420 nan 0.000 0.231 160 P C 0.595 178.004 177.300 0.182 0.000 1.158 160 P CA 0.927 64.130 63.100 0.172 0.000 0.763 160 P CB -0.694 31.121 31.700 0.192 0.000 0.805 161 C N -1.216 118.196 119.300 0.187 0.000 2.456 161 C HA 0.040 4.709 4.460 0.348 0.000 0.279 161 C C 2.500 177.572 174.990 0.136 0.000 1.427 161 C CA 0.230 59.402 59.018 0.257 0.000 1.778 161 C CB -1.483 26.489 27.740 0.386 0.000 1.842 161 C HN 0.297 nan 8.230 nan 0.000 0.531 162 R N -0.305 120.082 120.500 -0.189 0.000 2.120 162 R HA -0.173 4.376 4.340 0.348 0.000 0.234 162 R C 1.979 177.906 176.300 -0.623 0.000 1.123 162 R CA 1.699 57.349 56.100 -0.750 0.000 0.975 162 R CB -0.278 29.429 30.300 -0.987 0.000 0.866 162 R HN 0.653 nan 8.270 nan 0.000 0.446 163 W N 0.712 121.826 121.300 -0.311 0.000 2.338 163 W HA -0.202 4.668 4.660 0.351 0.000 0.304 163 W C 2.077 178.500 176.519 -0.159 0.000 1.212 163 W CA 0.253 57.425 57.345 -0.288 0.000 1.264 163 W CB -0.361 28.971 29.460 -0.213 0.000 1.142 163 W HN 0.120 nan 8.180 nan 0.000 0.512 164 L N 0.222 121.524 121.223 0.132 0.000 1.961 164 L HA -0.204 4.345 4.340 0.348 0.000 0.210 164 L C 2.612 179.469 176.870 -0.021 0.000 1.072 164 L CA 2.610 57.484 54.840 0.057 0.000 0.749 164 L CB -1.646 40.467 42.059 0.090 0.000 0.889 164 L HN -0.067 nan 8.230 nan 0.000 0.432 165 S N -0.847 114.857 115.700 0.008 0.000 2.365 165 S HA -0.302 4.377 4.470 0.348 0.000 0.225 165 S C 2.074 176.704 174.600 0.050 0.000 1.039 165 S CA 2.216 60.458 58.200 0.069 0.000 1.033 165 S CB -0.365 62.946 63.200 0.186 0.000 0.887 165 S HN 0.525 nan 8.310 nan 0.000 0.447 166 M N 0.658 120.190 119.600 -0.114 0.000 2.108 166 M HA -0.092 4.597 4.480 0.348 0.000 0.261 166 M C 2.480 178.898 176.300 0.196 0.000 1.066 166 M CA 1.668 56.980 55.300 0.020 0.000 1.107 166 M CB -0.502 31.988 32.600 -0.184 0.000 1.356 166 M HN 0.284 nan 8.290 nan 0.000 0.406 167 S N 0.569 116.401 115.700 0.219 0.000 2.368 167 S HA -0.085 4.594 4.470 0.348 0.000 0.225 167 S C 1.818 176.433 174.600 0.025 0.000 1.030 167 S CA 1.042 59.349 58.200 0.178 0.000 0.999 167 S CB -0.275 63.013 63.200 0.146 0.000 0.844 167 S HN 0.312 nan 8.310 nan 0.000 0.459 168 I N 1.735 122.268 120.570 -0.062 0.000 2.286 168 I HA -0.109 4.270 4.170 0.348 0.000 0.248 168 I C 2.356 178.457 176.117 -0.027 0.000 1.115 168 I CA 1.314 62.551 61.300 -0.105 0.000 1.392 168 I CB -1.048 36.779 38.000 -0.288 0.000 1.065 168 I HN 0.290 nan 8.210 nan 0.000 0.418 169 K N 1.314 121.727 120.400 0.022 0.000 2.025 169 K HA -0.202 4.327 4.320 0.348 0.000 0.207 169 K C 2.294 178.887 176.600 -0.012 0.000 1.049 169 K CA 1.603 57.903 56.287 0.020 0.000 0.933 169 K CB 0.051 32.653 32.500 0.169 0.000 0.714 169 K HN 0.319 nan 8.250 nan 0.000 0.438 170 R N -0.446 120.080 120.500 0.042 0.000 2.073 170 R HA -0.181 4.368 4.340 0.348 0.000 0.234 170 R C 2.131 178.400 176.300 -0.051 0.000 1.134 170 R CA 1.675 57.769 56.100 -0.010 0.000 0.952 170 R CB -1.522 28.712 30.300 -0.109 0.000 0.850 170 R HN 0.330 nan 8.270 nan 0.000 0.433 171 W N 2.591 123.760 121.300 -0.219 0.000 2.317 171 W HA -0.299 4.570 4.660 0.348 0.000 0.318 171 W C 2.539 178.883 176.519 -0.293 0.000 1.227 171 W CA 2.965 60.170 57.345 -0.233 0.000 1.269 171 W CB -0.822 28.508 29.460 -0.216 0.000 1.155 171 W HN 0.310 nan 8.180 nan 0.000 0.484 172 S N 0.197 115.634 115.700 -0.439 0.000 2.407 172 S HA -0.314 4.365 4.470 0.348 0.000 0.235 172 S C 1.752 176.022 174.600 -0.550 0.000 1.036 172 S CA 1.964 59.667 58.200 -0.828 0.000 1.013 172 S CB -0.553 61.911 63.200 -1.226 0.000 0.820 172 S HN 0.498 nan 8.310 nan 0.000 0.476 173 K N 0.756 120.949 120.400 -0.345 0.000 2.067 173 K HA 0.056 4.585 4.320 0.348 0.000 0.203 173 K C 2.751 179.197 176.600 -0.257 0.000 1.048 173 K CA 1.292 57.443 56.287 -0.226 0.000 0.954 173 K CB -0.247 32.185 32.500 -0.113 0.000 0.737 173 K HN 0.513 nan 8.250 nan 0.000 0.444 174 Q N 0.190 119.824 119.800 -0.276 0.000 2.045 174 Q HA -0.193 4.356 4.340 0.348 0.000 0.206 174 Q C 2.141 177.928 176.000 -0.354 0.000 0.991 174 Q CA 2.253 57.899 55.803 -0.262 0.000 0.851 174 Q CB -0.608 28.003 28.738 -0.212 0.000 0.911 174 Q HN 0.452 nan 8.270 nan 0.000 0.418 175 T N -2.827 111.364 114.554 -0.606 0.000 3.072 175 T HA 0.107 4.666 4.350 0.348 0.000 0.266 175 T C 1.432 175.782 174.700 -0.585 0.000 1.127 175 T CA 0.688 62.352 62.100 -0.727 0.000 1.107 175 T CB -0.098 67.963 68.868 -1.346 0.000 0.910 175 T HN 0.571 nan 8.240 nan 0.000 0.513 176 G N 0.963 109.508 108.800 -0.424 0.000 2.148 176 G HA2 -0.253 3.916 3.960 0.348 0.000 0.254 176 G HA3 -0.253 3.916 3.960 0.348 0.000 0.254 176 G C 0.651 175.411 174.900 -0.233 0.000 0.981 176 G CA 0.417 45.357 45.100 -0.267 0.000 0.670 176 G HN 0.570 nan 8.290 nan 0.000 0.528 177 L N -0.019 121.008 121.223 -0.327 0.000 2.217 177 L HA 0.115 4.663 4.340 0.348 0.000 0.211 177 L C 1.635 178.532 176.870 0.046 0.000 1.107 177 L CA 0.517 55.274 54.840 -0.138 0.000 0.783 177 L CB -0.200 41.781 42.059 -0.130 0.000 0.919 177 L HN 0.346 nan 8.230 nan 0.000 0.442 178 N N 0.858 119.568 118.700 0.017 0.000 2.497 178 N HA 0.043 4.992 4.740 0.348 0.000 0.268 178 N C 0.802 176.346 175.510 0.058 0.000 1.171 178 N CA 0.509 53.638 53.050 0.131 0.000 0.948 178 N CB 1.796 40.305 38.487 0.037 0.000 1.069 178 N HN 0.071 nan 8.380 nan 0.000 0.460 179 A N 2.582 125.449 122.820 0.079 0.000 2.216 179 A HA -0.113 4.416 4.320 0.348 0.000 0.214 179 A C 1.912 179.511 177.584 0.025 0.000 1.160 179 A CA 1.399 53.459 52.037 0.039 0.000 0.725 179 A CB -0.418 18.608 19.000 0.042 0.000 0.784 179 A HN 0.763 nan 8.150 nan 0.000 0.472 180 S N -1.358 114.358 115.700 0.026 0.000 2.527 180 S HA 0.199 4.878 4.470 0.348 0.000 0.222 180 S C 0.456 175.048 174.600 -0.013 0.000 0.985 180 S CA 0.256 58.459 58.200 0.006 0.000 0.921 180 S CB -0.348 62.856 63.200 0.006 0.000 0.772 180 S HN 0.105 nan 8.310 nan 0.000 0.529 181 V N 2.048 121.950 119.914 -0.020 0.000 2.630 181 V HA 0.424 4.752 4.120 0.348 0.000 0.305 181 V C 0.111 176.187 176.094 -0.029 0.000 1.046 181 V CA -1.211 61.067 62.300 -0.036 0.000 0.934 181 V CB 1.598 33.384 31.823 -0.061 0.000 1.003 181 V HN 0.400 nan 8.190 nan 0.000 0.451 182 I N 3.807 124.359 120.570 -0.030 0.000 2.668 182 I HA 0.319 4.698 4.170 0.348 0.000 0.285 182 I C 1.445 177.547 176.117 -0.024 0.000 1.168 182 I CA 1.681 62.967 61.300 -0.023 0.000 1.424 182 I CB -0.003 37.983 38.000 -0.022 0.000 1.377 182 I HN 0.961 nan 8.210 nan 0.000 0.560 183 G N 4.011 112.802 108.800 -0.014 0.000 2.284 183 G HA2 -0.196 3.973 3.960 0.348 0.000 0.230 183 G HA3 -0.196 3.973 3.960 0.348 0.000 0.230 183 G C 0.682 175.579 174.900 -0.006 0.000 1.021 183 G CA -0.228 44.868 45.100 -0.006 0.000 0.619 183 G HN 1.023 nan 8.290 nan 0.000 0.510 184 G N 0.096 108.886 108.800 -0.017 0.000 2.690 184 G HA2 0.515 4.684 3.960 0.348 0.000 0.239 184 G HA3 0.515 4.684 3.960 0.348 0.000 0.239 184 G C 1.049 175.946 174.900 -0.005 0.000 1.233 184 G CA 1.171 46.264 45.100 -0.012 0.000 0.847 184 G HN 1.603 nan 8.290 nan 0.000 0.588 185 S N -0.970 114.727 115.700 -0.005 0.000 2.648 185 S HA 0.249 4.928 4.470 0.348 0.000 0.270 185 S C 0.370 174.947 174.600 -0.039 0.000 1.080 185 S CA -0.278 57.905 58.200 -0.028 0.000 1.159 185 S CB 0.205 63.372 63.200 -0.056 0.000 1.091 185 S HN 0.417 nan 8.310 nan 0.000 0.605 186 I N 3.930 124.475 120.570 -0.042 0.000 2.389 186 I HA 0.368 4.747 4.170 0.348 0.000 0.288 186 I C 0.352 176.481 176.117 0.020 0.000 0.999 186 I CA -0.665 60.560 61.300 -0.125 0.000 1.129 186 I CB 1.913 39.617 38.000 -0.494 0.000 1.288 186 I HN 0.160 nan 8.210 nan 0.000 0.444 187 T N 1.231 115.814 114.554 0.049 0.000 2.795 187 T HA 0.057 4.616 4.350 0.348 0.000 0.314 187 T C 1.277 176.128 174.700 0.251 0.000 1.069 187 T CA -0.542 61.646 62.100 0.147 0.000 1.071 187 T CB 0.909 69.877 68.868 0.168 0.000 0.988 187 T HN 0.581 nan 8.240 nan 0.000 0.543 188 S N 0.520 116.389 115.700 0.281 0.000 2.387 188 S HA -0.160 4.519 4.470 0.348 0.000 0.230 188 S C 1.473 176.270 174.600 0.329 0.000 1.035 188 S CA 1.426 59.828 58.200 0.336 0.000 1.014 188 S CB -0.930 62.382 63.200 0.185 0.000 0.836 188 S HN 0.792 nan 8.310 nan 0.000 0.466 189 Y N 2.675 123.055 120.300 0.134 0.000 2.165 189 Y HA -0.137 4.623 4.550 0.350 0.000 0.286 189 Y C 2.370 178.348 175.900 0.130 0.000 1.155 189 Y CA 1.170 59.344 58.100 0.123 0.000 1.164 189 Y CB -1.129 37.392 38.460 0.100 0.000 0.978 189 Y HN 0.180 nan 8.280 nan 0.000 0.513 190 G N -0.635 108.107 108.800 -0.097 0.000 2.440 190 G HA2 -0.297 3.872 3.960 0.348 0.000 0.218 190 G HA3 -0.297 3.872 3.960 0.348 0.000 0.218 190 G C 1.489 176.276 174.900 -0.189 0.000 1.154 190 G CA 1.073 46.019 45.100 -0.256 0.000 0.767 190 G HN 0.445 nan 8.290 nan 0.000 0.552 191 F N 1.007 120.993 119.950 0.061 0.000 2.259 191 F HA 0.049 4.784 4.527 0.347 0.000 0.298 191 F C 2.487 178.378 175.800 0.151 0.000 1.088 191 F CA 1.085 59.156 58.000 0.117 0.000 1.358 191 F CB -0.463 38.618 39.000 0.135 0.000 1.040 191 F HN 0.156 nan 8.300 nan 0.000 0.505 192 N N 0.217 119.105 118.700 0.315 0.000 2.188 192 N HA -0.131 4.818 4.740 0.348 0.000 0.184 192 N C 1.868 177.503 175.510 0.208 0.000 1.018 192 N CA 0.770 54.010 53.050 0.317 0.000 0.858 192 N CB -0.191 38.506 38.487 0.350 0.000 0.989 192 N HN 0.209 nan 8.380 nan 0.000 0.426 193 L N 0.514 121.762 121.223 0.040 0.000 2.056 193 L HA -0.135 4.414 4.340 0.348 0.000 0.207 193 L C 2.290 179.249 176.870 0.148 0.000 1.078 193 L CA 1.032 55.866 54.840 -0.009 0.000 0.749 193 L CB -0.369 41.572 42.059 -0.195 0.000 0.901 193 L HN 0.282 nan 8.230 nan 0.000 0.433 194 M N -0.931 118.789 119.600 0.200 0.000 2.065 194 M HA -0.214 4.475 4.480 0.348 0.000 0.259 194 M C 2.352 179.087 176.300 0.725 0.000 1.069 194 M CA 1.572 57.111 55.300 0.398 0.000 1.110 194 M CB -0.559 32.108 32.600 0.111 0.000 1.328 194 M HN 0.048 nan 8.290 nan 0.000 0.405 195 V N -0.100 120.191 119.914 0.628 0.000 2.287 195 V HA -0.232 4.097 4.120 0.348 0.000 0.248 195 V C 2.349 178.699 176.094 0.426 0.000 1.053 195 V CA 1.711 64.376 62.300 0.610 0.000 1.027 195 V CB -0.534 31.500 31.823 0.350 0.000 0.646 195 V HN 0.286 nan 8.190 nan 0.000 0.447 196 V N -1.037 119.001 119.914 0.206 0.000 2.261 196 V HA -0.292 4.036 4.120 0.348 0.000 0.246 196 V C 2.188 178.238 176.094 -0.074 0.000 1.047 196 V CA 2.494 64.742 62.300 -0.088 0.000 1.015 196 V CB -0.791 30.835 31.823 -0.328 0.000 0.642 196 V HN 0.666 nan 8.190 nan 0.000 0.446 197 Y N 0.386 120.663 120.300 -0.038 0.000 2.081 197 Y HA -0.387 4.372 4.550 0.348 0.000 0.280 197 Y C 2.502 178.329 175.900 -0.122 0.000 1.163 197 Y CA 2.232 60.315 58.100 -0.030 0.000 1.135 197 Y CB -0.819 37.695 38.460 0.090 0.000 0.970 197 Y HN 0.409 nan 8.280 nan 0.000 0.498 198 Y N 0.400 120.628 120.300 -0.120 0.000 2.069 198 Y HA -0.326 4.432 4.550 0.348 0.000 0.278 198 Y C 2.040 177.615 175.900 -0.542 0.000 1.175 198 Y CA 2.353 60.098 58.100 -0.591 0.000 1.134 198 Y CB -0.939 37.473 38.460 -0.080 0.000 0.965 198 Y HN 0.215 nan 8.280 nan 0.000 0.498 199 L N -0.843 119.921 121.223 -0.765 0.000 2.141 199 L HA -0.179 4.369 4.340 0.348 0.000 0.209 199 L C 2.384 178.947 176.870 -0.513 0.000 1.094 199 L CA 0.524 54.906 54.840 -0.763 0.000 0.763 199 L CB -0.590 41.312 42.059 -0.261 0.000 0.908 199 L HN 0.294 nan 8.230 nan 0.000 0.437 200 L N -0.498 120.475 121.223 -0.416 0.000 2.046 200 L HA -0.193 4.356 4.340 0.348 0.000 0.208 200 L C 2.670 179.336 176.870 -0.341 0.000 1.077 200 L CA 1.711 56.384 54.840 -0.279 0.000 0.747 200 L CB -0.891 41.043 42.059 -0.209 0.000 0.896 200 L HN 0.273 nan 8.230 nan 0.000 0.432 201 Q N -0.423 119.039 119.800 -0.563 0.000 2.135 201 Q HA -0.151 4.398 4.340 0.348 0.000 0.204 201 Q C 2.013 177.774 176.000 -0.399 0.000 0.981 201 Q CA 1.149 56.642 55.803 -0.516 0.000 0.856 201 Q CB -0.372 27.934 28.738 -0.720 0.000 0.902 201 Q HN 0.417 nan 8.270 nan 0.000 0.425 202 R N 0.845 121.021 120.500 -0.541 0.000 2.319 202 R HA 0.043 4.592 4.340 0.348 0.000 0.204 202 R C -0.049 176.207 176.300 -0.074 0.000 0.954 202 R CA -0.070 55.811 56.100 -0.366 0.000 1.066 202 R CB -0.123 29.762 30.300 -0.692 0.000 0.991 202 R HN 0.263 nan 8.270 nan 0.000 0.486 203 N N 0.247 118.896 118.700 -0.085 0.000 2.741 203 N HA -0.192 4.757 4.740 0.348 0.000 0.251 203 N C 0.228 175.799 175.510 0.102 0.000 1.112 203 N CA 0.872 53.929 53.050 0.013 0.000 0.750 203 N CB -1.438 37.055 38.487 0.010 0.000 1.119 203 N HN 0.395 nan 8.380 nan 0.000 0.561 204 H N -0.515 118.477 119.070 -0.130 0.000 2.535 204 H HA 0.345 5.109 4.556 0.348 0.000 0.273 204 H C 0.939 176.248 175.328 -0.032 0.000 0.983 204 H CA 0.770 56.772 56.048 -0.077 0.000 1.238 204 H CB 0.489 30.192 29.762 -0.098 0.000 1.412 204 H HN 0.296 nan 8.280 nan 0.000 0.562 205 L N -0.199 121.076 121.223 0.086 0.000 2.350 205 L HA 0.397 4.946 4.340 0.348 0.000 0.260 205 L C -0.386 176.561 176.870 0.129 0.000 1.015 205 L CA -0.962 53.944 54.840 0.109 0.000 0.821 205 L CB 2.624 44.733 42.059 0.083 0.000 1.370 205 L HN -0.053 nan 8.230 nan 0.000 0.416 206 Q N 0.684 120.586 119.800 0.170 0.000 2.282 206 Q HA 0.382 4.931 4.340 0.348 0.000 0.260 206 Q C -0.997 175.158 176.000 0.258 0.000 0.964 206 Q CA -0.771 55.132 55.803 0.165 0.000 0.880 206 Q CB 1.818 30.610 28.738 0.090 0.000 1.286 206 Q HN 0.411 nan 8.270 nan 0.000 0.445 207 F N 3.286 123.313 119.950 0.129 0.000 2.607 207 F HA 0.150 4.887 4.527 0.349 0.000 0.374 207 F C -0.797 175.032 175.800 0.049 0.000 1.104 207 F CA 0.324 58.426 58.000 0.170 0.000 1.296 207 F CB 0.559 39.617 39.000 0.095 0.000 1.085 207 F HN 0.247 nan 8.300 nan 0.000 0.584 208 V N 7.781 127.170 119.914 -0.875 0.000 2.380 208 V HA 0.269 4.598 4.120 0.348 0.000 0.286 208 V C -2.254 173.326 176.094 -0.857 0.000 1.015 208 V CA -1.909 59.934 62.300 -0.761 0.000 0.834 208 V CB 1.317 32.585 31.823 -0.925 0.000 1.009 208 V HN 0.620 nan 8.190 nan 0.000 0.428 209 P HA 0.133 nan 4.420 nan 0.000 0.261 209 P C -2.024 175.212 177.300 -0.106 0.000 1.203 209 P CA -0.939 62.070 63.100 -0.152 0.000 0.767 209 P CB 0.331 32.080 31.700 0.081 0.000 0.785 210 P HA -0.265 nan 4.420 nan 0.000 0.218 210 P C 1.351 178.786 177.300 0.226 0.000 1.150 210 P CA 1.863 64.990 63.100 0.045 0.000 0.841 210 P CB -0.263 31.352 31.700 -0.143 0.000 0.784 211 S N -2.112 113.678 115.700 0.151 0.000 2.515 211 S HA -0.077 4.602 4.470 0.348 0.000 0.231 211 S C 1.647 176.294 174.600 0.078 0.000 0.987 211 S CA 1.302 59.587 58.200 0.141 0.000 0.936 211 S CB -1.675 61.590 63.200 0.107 0.000 0.766 211 S HN 0.293 nan 8.310 nan 0.000 0.528 212 T N -0.262 114.320 114.554 0.046 0.000 3.148 212 T HA 0.308 4.867 4.350 0.348 0.000 0.253 212 T C 0.548 175.253 174.700 0.008 0.000 1.134 212 T CA -0.233 61.874 62.100 0.013 0.000 1.051 212 T CB -0.524 68.330 68.868 -0.023 0.000 0.959 212 T HN 0.295 nan 8.240 nan 0.000 0.525 213 I N 3.057 123.648 120.570 0.036 0.000 2.291 213 I HA 0.349 4.728 4.170 0.348 0.000 0.290 213 I C -0.275 175.821 176.117 -0.035 0.000 1.050 213 I CA -0.854 60.454 61.300 0.013 0.000 1.245 213 I CB 0.651 38.689 38.000 0.064 0.000 1.405 213 I HN 0.190 nan 8.210 nan 0.000 0.478 214 D N 6.396 126.778 120.400 -0.030 0.000 2.317 214 D HA 0.148 4.997 4.640 0.348 0.000 0.234 214 D C 0.996 177.269 176.300 -0.046 0.000 1.112 214 D CA -0.357 53.619 54.000 -0.039 0.000 0.840 214 D CB 2.058 42.848 40.800 -0.015 0.000 1.078 214 D HN 0.236 nan 8.370 nan 0.000 0.486 215 V N 3.463 123.325 119.914 -0.087 0.000 2.490 215 V HA -0.225 4.104 4.120 0.348 0.000 0.250 215 V C 2.335 178.411 176.094 -0.030 0.000 1.061 215 V CA 2.200 64.442 62.300 -0.097 0.000 1.064 215 V CB -0.539 31.173 31.823 -0.185 0.000 0.670 215 V HN 0.721 nan 8.190 nan 0.000 0.461 216 S N -0.355 115.336 115.700 -0.016 0.000 2.603 216 S HA -0.092 4.587 4.470 0.348 0.000 0.229 216 S C 1.784 176.416 174.600 0.052 0.000 0.972 216 S CA 0.844 59.060 58.200 0.026 0.000 0.935 216 S CB -0.225 62.981 63.200 0.011 0.000 0.769 216 S HN 0.518 nan 8.310 nan 0.000 0.536 217 R N 0.701 121.227 120.500 0.044 0.000 2.404 217 R HA 0.335 4.884 4.340 0.348 0.000 0.237 217 R C 0.330 176.672 176.300 0.070 0.000 0.907 217 R CA 0.270 56.398 56.100 0.046 0.000 1.063 217 R CB 1.016 31.330 30.300 0.024 0.000 1.134 217 R HN 0.474 nan 8.270 nan 0.000 0.529 218 V N 1.038 121.017 119.914 0.108 0.000 2.607 218 V HA 0.320 4.649 4.120 0.348 0.000 0.289 218 V C -0.643 175.573 176.094 0.203 0.000 1.053 218 V CA -0.902 61.487 62.300 0.148 0.000 0.996 218 V CB 1.401 33.311 31.823 0.145 0.000 0.995 218 V HN 0.139 nan 8.190 nan 0.000 0.476 219 E N 7.535 127.806 120.200 0.119 0.000 2.223 219 E HA 0.331 4.889 4.350 0.348 0.000 0.282 219 E C -1.885 174.714 176.600 -0.002 0.000 1.046 219 E CA -2.330 54.090 56.400 0.033 0.000 0.857 219 E CB 0.456 30.163 29.700 0.011 0.000 1.055 219 E HN 0.578 nan 8.360 nan 0.000 0.409 220 P HA -0.165 nan 4.420 nan 0.000 0.217 220 P C -0.147 177.088 177.300 -0.109 0.000 1.148 220 P CA 0.912 63.748 63.100 -0.440 0.000 0.828 220 P CB 0.324 31.666 31.700 -0.597 0.000 0.783 221 L N -0.098 121.022 121.223 -0.172 0.000 2.492 221 L HA 0.518 5.067 4.340 0.348 0.000 0.258 221 L C -2.782 174.050 176.870 -0.064 0.000 1.028 221 L CA -2.469 52.291 54.840 -0.133 0.000 0.900 221 L CB 1.382 43.230 42.059 -0.352 0.000 1.191 221 L HN -0.276 nan 8.230 nan 0.000 0.459 222 P HA 0.323 nan 4.420 nan 0.000 0.272 222 P C -2.527 174.793 177.300 0.034 0.000 1.240 222 P CA -0.803 62.314 63.100 0.028 0.000 0.791 222 P CB -0.312 31.424 31.700 0.061 0.000 0.978 223 P HA 0.044 nan 4.420 nan 0.000 0.274 223 P C -0.405 176.960 177.300 0.109 0.000 1.260 223 P CA 0.099 63.239 63.100 0.067 0.000 0.793 223 P CB 0.280 32.001 31.700 0.035 0.000 1.048 224 H N 0.284 119.370 119.070 0.026 0.000 2.505 224 H HA 0.378 5.144 4.556 0.350 0.000 0.355 224 H C -1.217 174.110 175.328 -0.002 0.000 1.179 224 H CA -0.713 55.359 56.048 0.040 0.000 1.343 224 H CB 0.812 30.653 29.762 0.132 0.000 1.501 224 H HN 0.287 nan 8.280 nan 0.000 0.569 225 L N 4.095 125.152 121.223 -0.276 0.000 2.316 225 L HA 0.289 4.838 4.340 0.348 0.000 0.280 225 L C -2.450 174.205 176.870 -0.358 0.000 1.006 225 L CA -2.014 52.643 54.840 -0.305 0.000 0.836 225 L CB 1.828 43.825 42.059 -0.105 0.000 1.221 225 L HN 0.529 nan 8.230 nan 0.000 0.418 226 P HA -0.045 nan 4.420 nan 0.000 0.260 226 P C -0.634 176.598 177.300 -0.113 0.000 1.172 226 P CA 0.303 63.264 63.100 -0.230 0.000 0.760 226 P CB 0.402 31.998 31.700 -0.173 0.000 0.773 227 L N 4.234 125.423 121.223 -0.056 0.000 2.287 227 L HA 0.174 4.723 4.340 0.348 0.000 0.280 227 L C 0.304 177.220 176.870 0.076 0.000 1.055 227 L CA -0.516 54.274 54.840 -0.083 0.000 0.863 227 L CB 0.390 42.323 42.059 -0.210 0.000 1.245 227 L HN 0.273 nan 8.230 nan 0.000 0.432 228 E N 3.942 124.213 120.200 0.119 0.000 2.217 228 E HA 0.042 4.601 4.350 0.348 0.000 0.279 228 E C -0.071 176.732 176.600 0.339 0.000 1.068 228 E CA -0.054 56.450 56.400 0.175 0.000 0.882 228 E CB 1.083 30.846 29.700 0.105 0.000 1.039 228 E HN 0.509 nan 8.360 nan 0.000 0.418 229 E N 3.985 124.339 120.200 0.256 0.000 2.467 229 E HA -0.012 4.547 4.350 0.348 0.000 0.264 229 E C -2.025 174.529 176.600 -0.077 0.000 1.020 229 E CA -1.245 55.195 56.400 0.066 0.000 0.945 229 E CB 0.388 30.093 29.700 0.009 0.000 0.942 229 E HN 0.087 nan 8.360 nan 0.000 0.449 230 P HA 0.032 nan 4.420 nan 0.000 0.271 230 P C -0.706 176.522 177.300 -0.121 0.000 1.226 230 P CA 0.104 63.070 63.100 -0.224 0.000 0.765 230 P CB 1.259 32.747 31.700 -0.355 0.000 0.835 231 A N 3.498 126.282 122.820 -0.060 0.000 2.072 231 A HA -0.085 4.444 4.320 0.348 0.000 0.216 231 A C 1.209 178.770 177.584 -0.038 0.000 1.156 231 A CA 0.987 53.002 52.037 -0.037 0.000 0.701 231 A CB -0.637 18.354 19.000 -0.015 0.000 0.816 231 A HN 0.574 nan 8.150 nan 0.000 0.458 232 D N -0.861 119.513 120.400 -0.043 0.000 2.413 232 D HA 0.058 4.907 4.640 0.348 0.000 0.237 232 D C 0.222 176.496 176.300 -0.043 0.000 1.171 232 D CA 0.186 54.166 54.000 -0.034 0.000 0.839 232 D CB -0.343 40.443 40.800 -0.024 0.000 0.950 232 D HN 0.354 nan 8.370 nan 0.000 0.499 233 E N -1.128 119.039 120.200 -0.055 0.000 3.680 233 E HA -0.248 4.310 4.350 0.348 0.000 0.309 233 E C 1.055 177.609 176.600 -0.076 0.000 0.793 233 E CA 1.174 57.539 56.400 -0.059 0.000 1.083 233 E CB -1.580 28.097 29.700 -0.039 0.000 1.548 233 E HN 0.715 nan 8.360 nan 0.000 0.456 234 G N -0.061 108.684 108.800 -0.092 0.000 2.163 234 G HA2 -0.325 3.844 3.960 0.348 0.000 0.213 234 G HA3 -0.325 3.844 3.960 0.348 0.000 0.213 234 G C 0.652 175.517 174.900 -0.058 0.000 0.991 234 G CA 0.631 45.667 45.100 -0.106 0.000 0.653 234 G HN 0.267 nan 8.290 nan 0.000 0.518 235 L N 1.175 122.377 121.223 -0.036 0.000 2.056 235 L HA 0.196 4.745 4.340 0.348 0.000 0.207 235 L C 2.502 179.377 176.870 0.009 0.000 1.078 235 L CA 2.978 57.811 54.840 -0.011 0.000 0.749 235 L CB -0.235 41.820 42.059 -0.007 0.000 0.901 235 L HN 0.470 nan 8.230 nan 0.000 0.433 236 E N -0.324 119.884 120.200 0.013 0.000 2.097 236 E HA -0.279 4.280 4.350 0.348 0.000 0.196 236 E C 2.238 178.876 176.600 0.063 0.000 1.000 236 E CA 1.779 58.206 56.400 0.046 0.000 0.804 236 E CB -0.315 29.413 29.700 0.047 0.000 0.740 236 E HN 0.637 nan 8.360 nan 0.000 0.454 237 L N 0.211 121.452 121.223 0.031 0.000 2.017 237 L HA -0.097 4.452 4.340 0.348 0.000 0.208 237 L C 2.482 179.376 176.870 0.041 0.000 1.073 237 L CA 1.773 56.638 54.840 0.042 0.000 0.745 237 L CB -0.704 41.350 42.059 -0.009 0.000 0.894 237 L HN 0.330 nan 8.230 nan 0.000 0.432 238 G N -1.577 107.235 108.800 0.020 0.000 2.422 238 G HA2 -0.211 3.958 3.960 0.348 0.000 0.218 238 G HA3 -0.211 3.958 3.960 0.348 0.000 0.218 238 G C 1.436 176.358 174.900 0.036 0.000 1.140 238 G CA 1.020 46.129 45.100 0.015 0.000 0.775 238 G HN 0.353 nan 8.290 nan 0.000 0.545 239 T N 0.887 115.472 114.554 0.052 0.000 2.746 239 T HA -0.129 4.430 4.350 0.348 0.000 0.267 239 T C 2.420 177.184 174.700 0.106 0.000 1.039 239 T CA 1.514 63.657 62.100 0.073 0.000 1.142 239 T CB -0.167 68.749 68.868 0.080 0.000 0.866 239 T HN 0.364 nan 8.240 nan 0.000 0.444 240 Q N 0.088 119.962 119.800 0.124 0.000 2.083 240 Q HA -0.002 4.547 4.340 0.348 0.000 0.198 240 Q C 2.634 178.699 176.000 0.109 0.000 0.969 240 Q CA 0.852 56.758 55.803 0.171 0.000 0.838 240 Q CB -0.303 28.554 28.738 0.199 0.000 0.900 240 Q HN 0.324 nan 8.270 nan 0.000 0.436 241 V N 1.512 121.458 119.914 0.052 0.000 2.261 241 V HA -0.286 4.043 4.120 0.348 0.000 0.246 241 V C 2.289 178.418 176.094 0.059 0.000 1.047 241 V CA 1.653 63.953 62.300 0.000 0.000 1.015 241 V CB -0.580 31.214 31.823 -0.048 0.000 0.642 241 V HN 0.351 nan 8.190 nan 0.000 0.446 242 L N 0.084 121.342 121.223 0.058 0.000 2.013 242 L HA -0.250 4.299 4.340 0.348 0.000 0.212 242 L C 2.440 179.387 176.870 0.129 0.000 1.073 242 L CA 2.273 57.162 54.840 0.082 0.000 0.753 242 L CB -0.712 41.388 42.059 0.068 0.000 0.890 242 L HN 0.446 nan 8.230 nan 0.000 0.432 243 D N -0.317 120.156 120.400 0.123 0.000 2.144 243 D HA -0.244 4.605 4.640 0.348 0.000 0.200 243 D C 2.002 178.360 176.300 0.096 0.000 0.978 243 D CA 0.921 55.010 54.000 0.147 0.000 0.833 243 D CB -0.046 40.865 40.800 0.185 0.000 0.961 243 D HN 0.249 nan 8.370 nan 0.000 0.470 244 F N 0.682 120.451 119.950 -0.302 0.000 2.134 244 F HA -0.063 4.673 4.527 0.349 0.000 0.299 244 F C 1.909 177.679 175.800 -0.050 0.000 1.097 244 F CA 1.254 58.865 58.000 -0.648 0.000 1.264 244 F CB -0.280 38.326 39.000 -0.656 0.000 1.001 244 F HN -0.024 nan 8.300 nan 0.000 0.479 245 L N -0.494 120.814 121.223 0.142 0.000 2.056 245 L HA -0.227 4.322 4.340 0.348 0.000 0.207 245 L C 2.733 179.636 176.870 0.055 0.000 1.078 245 L CA 1.447 56.339 54.840 0.086 0.000 0.749 245 L CB -1.173 40.935 42.059 0.081 0.000 0.901 245 L HN 0.283 nan 8.230 nan 0.000 0.433 246 H N 0.075 119.174 119.070 0.048 0.000 2.289 246 H HA -0.300 4.465 4.556 0.348 0.000 0.296 246 H C 2.215 177.580 175.328 0.061 0.000 1.091 246 H CA 2.471 58.578 56.048 0.099 0.000 1.274 246 H CB -0.272 29.581 29.762 0.152 0.000 1.364 246 H HN 0.317 nan 8.280 nan 0.000 0.490 247 F N 0.420 120.411 119.950 0.068 0.000 2.126 247 F HA -0.210 4.526 4.527 0.348 0.000 0.299 247 F C 1.875 177.540 175.800 -0.224 0.000 1.096 247 F CA 1.447 59.403 58.000 -0.073 0.000 1.255 247 F CB -0.617 38.265 39.000 -0.196 0.000 0.997 247 F HN 0.037 nan 8.300 nan 0.000 0.479 248 F N -0.384 119.514 119.950 -0.086 0.000 2.743 248 F HA 0.116 4.852 4.527 0.349 0.000 0.297 248 F C 1.746 177.559 175.800 0.023 0.000 1.131 248 F CA 0.470 58.464 58.000 -0.011 0.000 1.426 248 F CB -0.284 38.702 39.000 -0.023 0.000 1.116 248 F HN -0.050 nan 8.300 nan 0.000 0.583 249 L N -1.456 119.720 121.223 -0.078 0.000 2.221 249 L HA -0.016 4.533 4.340 0.348 0.000 0.202 249 L C 1.850 178.440 176.870 -0.466 0.000 1.074 249 L CA 0.878 55.515 54.840 -0.338 0.000 0.795 249 L CB -0.241 41.408 42.059 -0.682 0.000 0.960 249 L HN 0.125 nan 8.230 nan 0.000 0.458 250 H N -1.360 117.580 119.070 -0.216 0.000 2.986 250 H HA 0.229 4.995 4.556 0.349 0.000 0.267 250 H C 1.075 176.279 175.328 -0.205 0.000 1.072 250 H CA 0.219 56.114 56.048 -0.254 0.000 1.202 250 H CB 0.892 30.378 29.762 -0.459 0.000 1.535 250 H HN 0.387 nan 8.280 nan 0.000 0.522 251 E N 0.217 120.295 120.200 -0.202 0.000 2.288 251 E HA 0.029 4.588 4.350 0.348 0.000 0.200 251 E C 0.039 176.391 176.600 -0.413 0.000 0.880 251 E CA -0.249 55.982 56.400 -0.282 0.000 0.971 251 E CB 0.442 29.951 29.700 -0.318 0.000 0.954 251 E HN 0.024 nan 8.360 nan 0.000 0.489 252 F N 3.390 122.853 119.950 -0.811 0.000 2.504 252 F HA 0.124 4.861 4.527 0.349 0.000 0.369 252 F C -0.223 175.412 175.800 -0.275 0.000 1.082 252 F CA -0.674 56.967 58.000 -0.598 0.000 1.216 252 F CB 0.684 39.284 39.000 -0.666 0.000 1.108 252 F HN -0.233 nan 8.300 nan 0.000 0.554 253 D N 3.842 123.681 120.400 -0.935 0.000 2.443 253 D HA 0.141 4.990 4.640 0.348 0.000 0.221 253 D C 0.707 176.334 176.300 -1.122 0.000 1.097 253 D CA -0.068 53.479 54.000 -0.755 0.000 0.865 253 D CB 0.972 41.533 40.800 -0.398 0.000 1.034 253 D HN 0.513 nan 8.370 nan 0.000 0.511 254 S N 2.286 117.405 115.700 -0.969 0.000 2.515 254 S HA -0.102 4.577 4.470 0.348 0.000 0.231 254 S C 1.056 175.497 174.600 -0.266 0.000 0.987 254 S CA 0.309 58.088 58.200 -0.703 0.000 0.936 254 S CB 0.105 63.210 63.200 -0.158 0.000 0.766 254 S HN 0.373 nan 8.310 nan 0.000 0.528 255 D N 1.779 122.051 120.400 -0.212 0.000 2.277 255 D HA 0.095 4.944 4.640 0.348 0.000 0.208 255 D C 1.625 177.869 176.300 -0.093 0.000 0.962 255 D CA 0.883 54.829 54.000 -0.090 0.000 0.865 255 D CB 0.069 40.830 40.800 -0.065 0.000 0.939 255 D HN 0.552 nan 8.370 nan 0.000 0.510 256 K N -0.521 119.779 120.400 -0.167 0.000 2.491 256 K HA 0.196 4.725 4.320 0.348 0.000 0.211 256 K C 0.485 177.004 176.600 -0.135 0.000 1.210 256 K CA -0.050 56.162 56.287 -0.125 0.000 1.003 256 K CB 1.535 33.964 32.500 -0.117 0.000 1.009 256 K HN 0.068 nan 8.250 nan 0.000 0.577 257 Q N 1.057 120.725 119.800 -0.219 0.000 2.297 257 Q HA 0.470 5.019 4.340 0.348 0.000 0.268 257 Q C -1.046 174.962 176.000 0.013 0.000 1.045 257 Q CA -0.806 54.917 55.803 -0.133 0.000 0.861 257 Q CB 3.082 31.702 28.738 -0.196 0.000 1.344 257 Q HN -0.175 nan 8.270 nan 0.000 0.452 258 V N 2.542 122.477 119.914 0.034 0.000 2.444 258 V HA 0.330 4.659 4.120 0.348 0.000 0.294 258 V C -0.310 175.660 176.094 -0.206 0.000 1.022 258 V CA -0.668 61.615 62.300 -0.028 0.000 0.850 258 V CB 1.441 33.159 31.823 -0.174 0.000 0.992 258 V HN 0.667 nan 8.190 nan 0.000 0.426 259 I N 4.407 124.759 120.570 -0.364 0.000 2.671 259 I HA 0.201 4.580 4.170 0.348 0.000 0.285 259 I C 0.616 176.450 176.117 -0.472 0.000 1.148 259 I CA 1.232 62.042 61.300 -0.817 0.000 1.386 259 I CB 0.502 38.156 38.000 -0.576 0.000 1.406 259 I HN 0.657 nan 8.210 nan 0.000 0.540 260 S N 6.284 121.711 115.700 -0.455 0.000 2.536 260 S HA 0.552 5.231 4.470 0.348 0.000 0.271 260 S C 0.214 174.891 174.600 0.127 0.000 1.134 260 S CA -0.754 57.390 58.200 -0.093 0.000 0.897 260 S CB 1.265 64.413 63.200 -0.088 0.000 1.094 260 S HN 0.570 nan 8.310 nan 0.000 0.473 261 L N 3.664 124.958 121.223 0.118 0.000 2.664 261 L HA 0.242 4.791 4.340 0.348 0.000 0.233 261 L C 1.202 178.247 176.870 0.292 0.000 1.113 261 L CA 0.138 55.103 54.840 0.209 0.000 0.896 261 L CB -0.359 41.764 42.059 0.106 0.000 1.163 261 L HN 0.591 nan 8.230 nan 0.000 0.497 262 N N 0.988 119.797 118.700 0.182 0.000 2.453 262 N HA -0.083 4.866 4.740 0.348 0.000 0.183 262 N C -0.208 175.492 175.510 0.317 0.000 1.041 262 N CA 0.749 53.910 53.050 0.185 0.000 0.900 262 N CB 0.133 38.648 38.487 0.047 0.000 0.961 262 N HN 0.307 nan 8.380 nan 0.000 0.443 263 R N -1.016 119.638 120.500 0.256 0.000 2.680 263 R HA 0.421 4.970 4.340 0.348 0.000 0.269 263 R C -2.903 173.171 176.300 -0.376 0.000 1.026 263 R CA -1.660 54.372 56.100 -0.114 0.000 0.889 263 R CB 0.928 31.165 30.300 -0.105 0.000 1.241 263 R HN -0.134 nan 8.270 nan 0.000 0.463 264 P HA 0.354 nan 4.420 nan 0.000 0.276 264 P C 0.206 177.361 177.300 -0.241 0.000 1.244 264 P CA 0.324 63.066 63.100 -0.596 0.000 0.801 264 P CB 1.108 32.377 31.700 -0.719 0.000 1.006 265 G N 1.458 110.186 108.800 -0.120 0.000 2.542 265 G HA2 -0.172 3.997 3.960 0.348 0.000 0.235 265 G HA3 -0.172 3.997 3.960 0.348 0.000 0.235 265 G C -0.818 174.110 174.900 0.047 0.000 1.286 265 G CA -0.525 44.542 45.100 -0.056 0.000 0.904 265 G HN 0.561 nan 8.290 nan 0.000 0.577 266 I N 1.511 122.108 120.570 0.045 0.000 2.428 266 I HA 0.519 4.898 4.170 0.348 0.000 0.296 266 I C 0.534 176.678 176.117 0.046 0.000 0.985 266 I CA -0.096 61.264 61.300 0.101 0.000 1.260 266 I CB 1.072 39.108 38.000 0.059 0.000 1.389 266 I HN 0.546 nan 8.210 nan 0.000 0.484 267 T N 3.995 118.578 114.554 0.048 0.000 2.824 267 T HA 0.477 5.036 4.350 0.348 0.000 0.282 267 T C 0.260 174.918 174.700 -0.070 0.000 0.993 267 T CA -0.621 61.451 62.100 -0.046 0.000 0.967 267 T CB 1.696 70.507 68.868 -0.095 0.000 0.960 267 T HN 0.708 nan 8.240 nan 0.000 0.441 268 T N 0.319 114.811 114.554 -0.103 0.000 2.934 268 T HA 0.457 5.015 4.350 0.348 0.000 0.283 268 T C 1.190 175.796 174.700 -0.157 0.000 1.005 268 T CA -1.012 61.024 62.100 -0.106 0.000 1.041 268 T CB 1.708 70.524 68.868 -0.086 0.000 1.042 268 T HN 0.430 nan 8.240 nan 0.000 0.505 269 K N 0.089 120.421 120.400 -0.114 0.000 2.097 269 K HA -0.115 4.414 4.320 0.348 0.000 0.205 269 K C 2.142 178.673 176.600 -0.115 0.000 1.050 269 K CA 1.188 57.418 56.287 -0.095 0.000 0.938 269 K CB -0.111 32.394 32.500 0.008 0.000 0.718 269 K HN 0.671 nan 8.250 nan 0.000 0.442 270 E N 1.578 121.724 120.200 -0.091 0.000 2.051 270 E HA -0.222 4.337 4.350 0.348 0.000 0.192 270 E C 1.708 178.241 176.600 -0.112 0.000 0.991 270 E CA 1.463 57.814 56.400 -0.082 0.000 0.799 270 E CB -0.047 29.616 29.700 -0.063 0.000 0.748 270 E HN 0.246 nan 8.360 nan 0.000 0.449 271 E N -0.542 119.577 120.200 -0.135 0.000 2.171 271 E HA -0.184 4.375 4.350 0.348 0.000 0.197 271 E C 1.563 178.042 176.600 -0.202 0.000 0.997 271 E CA 1.191 57.501 56.400 -0.150 0.000 0.810 271 E CB -0.055 29.554 29.700 -0.151 0.000 0.738 271 E HN 0.328 nan 8.360 nan 0.000 0.467 272 L N -0.098 120.938 121.223 -0.312 0.000 2.616 272 L HA 0.090 4.639 4.340 0.348 0.000 0.229 272 L C 0.070 176.813 176.870 -0.212 0.000 1.110 272 L CA -0.200 54.378 54.840 -0.438 0.000 0.884 272 L CB 0.365 41.757 42.059 -1.110 0.000 1.115 272 L HN -0.031 nan 8.230 nan 0.000 0.481 273 D N -0.308 120.018 120.400 -0.123 0.000 2.705 273 D HA -0.202 4.647 4.640 0.348 0.000 0.240 273 D C -0.838 175.473 176.300 0.018 0.000 1.137 273 D CA 0.584 54.562 54.000 -0.036 0.000 0.677 273 D CB -0.818 39.967 40.800 -0.025 0.000 1.049 273 D HN 0.218 nan 8.370 nan 0.000 0.427 274 W N 1.072 122.102 121.300 -0.449 0.000 1.818 274 W HA 0.333 5.202 4.660 0.348 0.000 0.334 274 W C 0.838 177.044 176.519 -0.521 0.000 0.753 274 W CA -0.546 56.219 57.345 -0.966 0.000 1.826 274 W CB -0.352 28.636 29.460 -0.785 0.000 2.001 274 W HN 0.005 nan 8.180 nan 0.000 0.324 275 T N -3.421 111.072 114.554 -0.101 0.000 2.883 275 T HA 0.374 4.932 4.350 0.348 0.000 0.284 275 T C 1.177 175.967 174.700 0.150 0.000 1.041 275 T CA -0.789 61.344 62.100 0.056 0.000 1.007 275 T CB 2.596 71.477 68.868 0.022 0.000 1.220 275 T HN 0.050 nan 8.240 nan 0.000 0.552 276 K N 0.053 120.525 120.400 0.120 0.000 2.057 276 K HA -0.125 4.404 4.320 0.348 0.000 0.207 276 K C 2.444 179.111 176.600 0.113 0.000 1.049 276 K CA 1.566 57.922 56.287 0.115 0.000 0.931 276 K CB -0.554 31.993 32.500 0.078 0.000 0.714 276 K HN 0.593 nan 8.250 nan 0.000 0.440 277 S N 0.186 115.944 115.700 0.096 0.000 2.387 277 S HA -0.204 4.475 4.470 0.348 0.000 0.230 277 S C 1.917 176.609 174.600 0.153 0.000 1.035 277 S CA 1.505 59.770 58.200 0.108 0.000 1.014 277 S CB -0.244 62.988 63.200 0.054 0.000 0.836 277 S HN 0.442 nan 8.310 nan 0.000 0.466 278 A N 0.871 123.778 122.820 0.145 0.000 1.968 278 A HA -0.012 4.517 4.320 0.348 0.000 0.217 278 A C 1.954 179.704 177.584 0.276 0.000 1.169 278 A CA 1.373 53.535 52.037 0.209 0.000 0.638 278 A CB -0.605 18.500 19.000 0.174 0.000 0.812 278 A HN 0.745 nan 8.150 nan 0.000 0.446 279 E N 0.279 120.612 120.200 0.222 0.000 2.085 279 E HA -0.195 4.364 4.350 0.348 0.000 0.194 279 E C 0.945 177.550 176.600 0.009 0.000 0.994 279 E CA 1.263 57.674 56.400 0.019 0.000 0.801 279 E CB -0.244 29.418 29.700 -0.063 0.000 0.743 279 E HN 0.555 nan 8.360 nan 0.000 0.453 280 D N -0.443 120.008 120.400 0.086 0.000 2.347 280 D HA -0.066 4.783 4.640 0.348 0.000 0.215 280 D C 1.196 177.530 176.300 0.056 0.000 0.976 280 D CA 0.651 54.685 54.000 0.057 0.000 0.884 280 D CB -0.032 40.815 40.800 0.078 0.000 0.915 280 D HN 0.131 nan 8.370 nan 0.000 0.526 281 F N 1.011 120.961 119.950 -0.000 0.000 2.582 281 F HA 0.284 5.019 4.527 0.348 0.000 0.290 281 F C 1.436 177.234 175.800 -0.003 0.000 1.115 281 F CA -0.210 57.794 58.000 0.006 0.000 1.445 281 F CB 0.145 39.160 39.000 0.025 0.000 1.126 281 F HN -0.216 nan 8.300 nan 0.000 0.574 282 A N 0.448 123.352 122.820 0.141 0.000 2.296 282 A HA 0.669 5.198 4.320 0.348 0.000 0.264 282 A C 0.017 177.589 177.584 -0.020 0.000 1.097 282 A CA -0.189 51.878 52.037 0.051 0.000 0.811 282 A CB 0.362 19.359 19.000 -0.005 0.000 1.072 282 A HN 0.353 nan 8.150 nan 0.000 0.495 283 R N 0.105 120.590 120.500 -0.026 0.000 2.980 283 R HA 0.109 4.658 4.340 0.348 0.000 0.211 283 R C -1.418 174.867 176.300 -0.025 0.000 1.542 283 R CA 0.047 56.122 56.100 -0.041 0.000 0.924 283 R CB 0.483 30.759 30.300 -0.040 0.000 1.492 283 R HN 0.844 nan 8.270 nan 0.000 0.436 284 M N 2.823 122.404 119.600 -0.032 0.000 2.188 284 M HA 0.139 4.828 4.480 0.348 0.000 0.354 284 M C 0.108 176.403 176.300 -0.009 0.000 1.342 284 M CA 0.107 55.398 55.300 -0.015 0.000 1.117 284 M CB 0.602 33.189 32.600 -0.022 0.000 1.670 284 M HN 0.448 nan 8.290 nan 0.000 0.466 285 N N 2.780 121.481 118.700 0.001 0.000 2.686 285 N HA -0.197 4.752 4.740 0.348 0.000 0.261 285 N C 0.724 176.233 175.510 -0.002 0.000 1.001 285 N CA 1.127 54.179 53.050 0.003 0.000 0.764 285 N CB -1.801 36.690 38.487 0.007 0.000 0.898 285 N HN 1.190 nan 8.380 nan 0.000 0.544 286 G N -1.268 107.529 108.800 -0.006 0.000 2.196 286 G HA2 -0.368 3.801 3.960 0.348 0.000 0.268 286 G HA3 -0.368 3.801 3.960 0.348 0.000 0.268 286 G C -0.048 174.842 174.900 -0.017 0.000 0.975 286 G CA 1.132 46.226 45.100 -0.011 0.000 0.648 286 G HN 0.627 nan 8.290 nan 0.000 0.538 287 E N -0.194 119.996 120.200 -0.017 0.000 2.221 287 E HA 0.431 4.990 4.350 0.348 0.000 0.268 287 E C 0.196 176.767 176.600 -0.048 0.000 0.933 287 E CA -0.977 55.412 56.400 -0.019 0.000 0.809 287 E CB 1.358 31.061 29.700 0.004 0.000 1.190 287 E HN 0.216 nan 8.360 nan 0.000 0.406 288 K N 1.399 121.755 120.400 -0.074 0.000 2.527 288 K HA 0.000 4.529 4.320 0.348 0.000 0.278 288 K C -0.266 176.202 176.600 -0.220 0.000 0.981 288 K CA -0.106 56.065 56.287 -0.194 0.000 1.009 288 K CB 0.428 32.742 32.500 -0.311 0.000 0.895 288 K HN 0.309 nan 8.250 nan 0.000 0.493 289 V N 3.145 122.870 119.914 -0.316 0.000 2.539 289 V HA 0.387 4.716 4.120 0.348 0.000 0.292 289 V C -0.617 175.089 176.094 -0.647 0.000 1.045 289 V CA -0.455 61.613 62.300 -0.386 0.000 0.945 289 V CB 1.324 32.882 31.823 -0.443 0.000 0.993 289 V HN 0.763 nan 8.190 nan 0.000 0.464 290 H N 4.191 122.969 119.070 -0.487 0.000 2.492 290 H HA 0.437 5.202 4.556 0.348 0.000 0.345 290 H C -1.432 173.585 175.328 -0.519 0.000 1.136 290 H CA -0.309 55.507 56.048 -0.387 0.000 1.202 290 H CB 2.014 31.676 29.762 -0.167 0.000 1.524 290 H HN 0.819 nan 8.280 nan 0.000 0.506 291 Y N 1.607 121.931 120.300 0.040 0.000 2.685 291 Y HA 0.076 4.835 4.550 0.348 0.000 0.339 291 Y C 1.353 177.327 175.900 0.122 0.000 0.961 291 Y CA -0.413 57.706 58.100 0.031 0.000 1.330 291 Y CB 0.363 38.831 38.460 0.014 0.000 1.269 291 Y HN 0.483 nan 8.280 nan 0.000 0.566 292 Q N -0.365 119.586 119.800 0.252 0.000 2.107 292 Q HA -0.035 4.514 4.340 0.348 0.000 0.195 292 Q C 0.294 176.496 176.000 0.335 0.000 0.964 292 Q CA 0.871 56.824 55.803 0.250 0.000 0.833 292 Q CB 0.430 29.288 28.738 0.200 0.000 0.910 292 Q HN 0.556 nan 8.270 nan 0.000 0.465 293 W N 1.218 122.602 121.300 0.140 0.000 2.393 293 W HA 0.335 5.204 4.660 0.348 0.000 0.315 293 W C -1.413 175.222 176.519 0.193 0.000 1.009 293 W CA -1.069 56.385 57.345 0.182 0.000 1.313 293 W CB 0.958 30.477 29.460 0.099 0.000 1.269 293 W HN -0.113 nan 8.180 nan 0.000 0.420 294 C N 7.271 126.632 119.300 0.101 0.000 2.285 294 C HA 0.540 5.209 4.460 0.348 0.000 0.335 294 C C 0.387 175.457 174.990 0.133 0.000 1.267 294 C CA -0.146 59.038 59.018 0.276 0.000 1.762 294 C CB -0.581 27.446 27.740 0.479 0.000 2.365 294 C HN 0.442 nan 8.230 nan 0.000 0.527 295 I N 3.038 123.749 120.570 0.235 0.000 2.468 295 I HA 0.297 4.676 4.170 0.348 0.000 0.285 295 I C -0.139 176.129 176.117 0.251 0.000 1.039 295 I CA -0.133 61.234 61.300 0.112 0.000 1.074 295 I CB 1.295 39.314 38.000 0.031 0.000 1.228 295 I HN 0.625 nan 8.210 nan 0.000 0.436 296 E N 6.094 126.404 120.200 0.184 0.000 2.167 296 E HA 0.079 4.638 4.350 0.348 0.000 0.284 296 E C -0.784 175.911 176.600 0.159 0.000 1.016 296 E CA -0.586 55.968 56.400 0.256 0.000 0.817 296 E CB 1.079 30.777 29.700 -0.004 0.000 1.080 296 E HN 0.487 nan 8.360 nan 0.000 0.397 297 D N 5.846 126.386 120.400 0.234 0.000 2.358 297 D HA 0.038 4.887 4.640 0.348 0.000 0.258 297 D C -1.690 174.683 176.300 0.123 0.000 1.223 297 D CA -1.775 52.360 54.000 0.225 0.000 0.886 297 D CB 1.453 42.425 40.800 0.286 0.000 1.120 297 D HN 0.322 nan 8.370 nan 0.000 0.482 298 P HA -0.111 nan 4.420 nan 0.000 0.221 298 P C 0.112 177.170 177.300 -0.402 0.000 1.145 298 P CA 1.158 64.092 63.100 -0.277 0.000 0.795 298 P CB 0.108 31.499 31.700 -0.515 0.000 0.775 299 Y N -2.247 118.134 120.300 0.135 0.000 2.452 299 Y HA 0.215 4.974 4.550 0.348 0.000 0.262 299 Y C 1.184 177.139 175.900 0.093 0.000 1.089 299 Y CA -0.414 57.743 58.100 0.096 0.000 1.262 299 Y CB -0.058 38.447 38.460 0.075 0.000 1.236 299 Y HN -0.182 nan 8.280 nan 0.000 0.512 300 E N 1.106 121.450 120.200 0.241 0.000 2.349 300 E HA 0.158 4.717 4.350 0.348 0.000 0.265 300 E C -0.771 175.932 176.600 0.172 0.000 1.064 300 E CA -0.678 55.836 56.400 0.189 0.000 0.886 300 E CB 1.843 31.652 29.700 0.182 0.000 1.036 300 E HN 0.003 nan 8.360 nan 0.000 0.413 301 L N 3.598 124.911 121.223 0.149 0.000 2.369 301 L HA 0.080 4.629 4.340 0.348 0.000 0.279 301 L C 0.169 177.151 176.870 0.186 0.000 1.108 301 L CA 0.342 55.269 54.840 0.145 0.000 0.852 301 L CB -0.618 41.509 42.059 0.114 0.000 1.169 301 L HN 0.572 nan 8.230 nan 0.000 0.452 302 N N 3.080 121.927 118.700 0.245 0.000 2.756 302 N HA -0.233 4.716 4.740 0.348 0.000 0.248 302 N C -1.333 174.412 175.510 0.392 0.000 1.062 302 N CA 0.985 54.261 53.050 0.377 0.000 0.696 302 N CB -1.077 37.579 38.487 0.283 0.000 0.946 302 N HN 0.535 nan 8.380 nan 0.000 0.548 303 L N 0.821 122.287 121.223 0.404 0.000 2.325 303 L HA 0.586 5.134 4.340 0.348 0.000 0.281 303 L C -0.328 176.701 176.870 0.266 0.000 1.004 303 L CA -0.822 54.167 54.840 0.247 0.000 0.823 303 L CB 1.422 43.600 42.059 0.198 0.000 1.236 303 L HN 0.255 nan 8.230 nan 0.000 0.415 304 N N 3.608 122.285 118.700 -0.037 0.000 2.426 304 N HA 0.172 5.121 4.740 0.348 0.000 0.257 304 N C 0.517 176.042 175.510 0.025 0.000 1.002 304 N CA -0.307 52.676 53.050 -0.112 0.000 0.942 304 N CB 1.466 39.646 38.487 -0.512 0.000 1.112 304 N HN 0.483 nan 8.380 nan 0.000 0.499 305 V N 2.298 122.279 119.914 0.112 0.000 3.305 305 V HA 0.067 4.396 4.120 0.348 0.000 0.269 305 V C 1.507 177.627 176.094 0.044 0.000 1.157 305 V CA 1.548 63.902 62.300 0.089 0.000 1.157 305 V CB -0.563 31.300 31.823 0.066 0.000 0.772 305 V HN 0.788 nan 8.190 nan 0.000 0.498 306 G N 0.421 109.254 108.800 0.054 0.000 4.331 306 G HA2 0.167 4.336 3.960 0.348 0.000 0.299 306 G HA3 0.167 4.336 3.960 0.348 0.000 0.299 306 G C 1.136 176.040 174.900 0.007 0.000 1.158 306 G CA -0.264 44.879 45.100 0.071 0.000 0.916 306 G HN 0.541 nan 8.290 nan 0.000 0.553 307 R N -0.703 119.759 120.500 -0.062 0.000 2.235 307 R HA 0.084 4.633 4.340 0.348 0.000 0.213 307 R C 0.855 177.137 176.300 -0.029 0.000 1.059 307 R CA 0.579 56.602 56.100 -0.128 0.000 0.997 307 R CB -0.043 30.159 30.300 -0.164 0.000 0.884 307 R HN 0.085 nan 8.270 nan 0.000 0.462 308 N N 0.883 119.558 118.700 -0.042 0.000 2.280 308 N HA 0.056 5.005 4.740 0.348 0.000 0.192 308 N C -0.438 174.966 175.510 -0.177 0.000 1.109 308 N CA 0.197 53.200 53.050 -0.077 0.000 0.855 308 N CB 0.994 39.450 38.487 -0.052 0.000 0.974 308 N HN -0.015 nan 8.380 nan 0.000 0.482 309 V N 3.129 122.960 119.914 -0.138 0.000 2.313 309 V HA 0.039 4.368 4.120 0.348 0.000 0.252 309 V C 0.973 176.917 176.094 -0.250 0.000 1.112 309 V CA -0.401 61.810 62.300 -0.149 0.000 0.984 309 V CB -0.387 31.418 31.823 -0.031 0.000 1.157 309 V HN 0.226 nan 8.190 nan 0.000 0.493 310 T N 3.720 118.000 114.554 -0.457 0.000 2.734 310 T HA 0.109 4.668 4.350 0.348 0.000 0.314 310 T C -1.372 173.198 174.700 -0.217 0.000 1.057 310 T CA -0.989 60.782 62.100 -0.549 0.000 1.047 310 T CB 0.485 69.079 68.868 -0.456 0.000 0.991 310 T HN 0.364 nan 8.240 nan 0.000 0.540 311 P HA -0.060 nan 4.420 nan 0.000 0.217 311 P C 1.649 178.868 177.300 -0.135 0.000 1.148 311 P CA 0.429 63.499 63.100 -0.050 0.000 0.828 311 P CB -0.073 31.623 31.700 -0.006 0.000 0.783 312 L N -0.074 121.003 121.223 -0.244 0.000 2.027 312 L HA -0.096 4.453 4.340 0.348 0.000 0.206 312 L C 1.986 178.447 176.870 -0.680 0.000 1.074 312 L CA 2.000 56.568 54.840 -0.452 0.000 0.745 312 L CB -0.899 40.852 42.059 -0.513 0.000 0.898 312 L HN -0.219 nan 8.230 nan 0.000 0.433 313 K N -0.608 119.481 120.400 -0.519 0.000 2.209 313 K HA -0.209 4.320 4.320 0.348 0.000 0.204 313 K C 2.167 178.663 176.600 -0.173 0.000 1.048 313 K CA 1.269 57.346 56.287 -0.350 0.000 0.940 313 K CB -0.194 32.186 32.500 -0.200 0.000 0.729 313 K HN 0.254 nan 8.250 nan 0.000 0.451 314 R N 2.005 122.416 120.500 -0.148 0.000 2.081 314 R HA -0.141 4.408 4.340 0.348 0.000 0.235 314 R C 1.351 177.637 176.300 -0.024 0.000 1.131 314 R CA 2.080 58.145 56.100 -0.059 0.000 0.960 314 R CB -0.565 29.784 30.300 0.082 0.000 0.856 314 R HN 0.090 nan 8.270 nan 0.000 0.436 315 D N 0.166 120.542 120.400 -0.040 0.000 2.092 315 D HA -0.167 4.682 4.640 0.348 0.000 0.193 315 D C 1.838 178.232 176.300 0.158 0.000 0.994 315 D CA 1.326 55.343 54.000 0.028 0.000 0.828 315 D CB -0.378 40.416 40.800 -0.010 0.000 0.963 315 D HN 0.163 nan 8.370 nan 0.000 0.450 316 F N 0.911 120.851 119.950 -0.018 0.000 2.065 316 F HA -0.147 4.588 4.527 0.348 0.000 0.298 316 F C 2.450 178.297 175.800 0.078 0.000 1.112 316 F CA 0.343 58.343 58.000 0.001 0.000 1.212 316 F CB -1.435 37.592 39.000 0.044 0.000 0.975 316 F HN -0.025 nan 8.300 nan 0.000 0.476 317 L N 1.192 122.552 121.223 0.229 0.000 1.989 317 L HA -0.230 4.319 4.340 0.348 0.000 0.211 317 L C 2.635 179.577 176.870 0.119 0.000 1.071 317 L CA 2.287 57.195 54.840 0.112 0.000 0.749 317 L CB -0.823 41.101 42.059 -0.225 0.000 0.890 317 L HN 0.130 nan 8.230 nan 0.000 0.431 318 R N -0.267 120.263 120.500 0.050 0.000 2.127 318 R HA -0.188 4.361 4.340 0.348 0.000 0.238 318 R C 2.422 178.779 176.300 0.095 0.000 1.134 318 R CA 1.880 58.026 56.100 0.077 0.000 0.975 318 R CB -0.772 29.578 30.300 0.083 0.000 0.865 318 R HN 0.452 nan 8.270 nan 0.000 0.447 319 R N -0.754 119.795 120.500 0.082 0.000 2.073 319 R HA -0.085 4.464 4.340 0.348 0.000 0.229 319 R C 1.838 178.143 176.300 0.009 0.000 1.120 319 R CA 1.473 57.578 56.100 0.008 0.000 0.967 319 R CB -0.294 29.966 30.300 -0.067 0.000 0.862 319 R HN 0.475 nan 8.270 nan 0.000 0.436 320 H N 0.607 119.763 119.070 0.144 0.000 2.389 320 H HA -0.079 4.687 4.556 0.349 0.000 0.299 320 H C 2.175 177.763 175.328 0.434 0.000 1.081 320 H CA 1.228 57.424 56.048 0.248 0.000 1.345 320 H CB 0.005 29.870 29.762 0.173 0.000 1.393 320 H HN 0.200 nan 8.280 nan 0.000 0.520 321 L N 0.440 121.928 121.223 0.441 0.000 2.083 321 L HA -0.165 4.383 4.340 0.348 0.000 0.209 321 L C 2.401 179.344 176.870 0.122 0.000 1.083 321 L CA 1.190 56.171 54.840 0.236 0.000 0.752 321 L CB -0.275 41.878 42.059 0.157 0.000 0.899 321 L HN 0.248 nan 8.230 nan 0.000 0.433 322 E N 0.160 120.427 120.200 0.112 0.000 2.028 322 E HA -0.258 4.301 4.350 0.348 0.000 0.191 322 E C 2.167 178.820 176.600 0.087 0.000 0.988 322 E CA 1.181 57.626 56.400 0.076 0.000 0.799 322 E CB -0.010 29.726 29.700 0.059 0.000 0.755 322 E HN 0.274 nan 8.360 nan 0.000 0.447 323 K N 0.570 121.039 120.400 0.115 0.000 2.147 323 K HA -0.127 4.402 4.320 0.348 0.000 0.205 323 K C 2.020 178.709 176.600 0.147 0.000 1.049 323 K CA 1.034 57.392 56.287 0.119 0.000 0.936 323 K CB -0.049 32.523 32.500 0.120 0.000 0.722 323 K HN 0.102 nan 8.250 nan 0.000 0.446 324 A N 1.432 124.365 122.820 0.188 0.000 1.877 324 A HA -0.186 4.343 4.320 0.348 0.000 0.216 324 A C 2.125 179.691 177.584 -0.030 0.000 1.186 324 A CA 1.523 53.595 52.037 0.059 0.000 0.620 324 A CB -0.599 18.234 19.000 -0.279 0.000 0.822 324 A HN 0.368 nan 8.150 nan 0.000 0.443 325 R N -0.386 120.111 120.500 -0.006 0.000 2.091 325 R HA -0.183 4.366 4.340 0.348 0.000 0.238 325 R C 0.682 176.998 176.300 0.027 0.000 1.136 325 R CA 1.918 58.026 56.100 0.014 0.000 0.959 325 R CB -0.297 30.032 30.300 0.049 0.000 0.856 325 R HN 0.412 nan 8.270 nan 0.000 0.437 326 D N -0.934 119.489 120.400 0.039 0.000 2.349 326 D HA -0.032 4.817 4.640 0.348 0.000 0.224 326 D C 0.770 177.087 176.300 0.029 0.000 1.029 326 D CA 1.125 55.147 54.000 0.036 0.000 0.879 326 D CB 0.740 41.564 40.800 0.041 0.000 0.906 326 D HN 0.426 nan 8.370 nan 0.000 0.528 327 T N -3.558 111.013 114.554 0.028 0.000 3.275 327 T HA 0.484 5.043 4.350 0.348 0.000 0.298 327 T C 0.738 175.441 174.700 0.005 0.000 0.988 327 T CA 0.107 62.222 62.100 0.025 0.000 0.936 327 T CB 0.271 69.170 68.868 0.051 0.000 1.159 327 T HN 0.042 nan 8.240 nan 0.000 0.519 328 A N 1.809 124.621 122.820 -0.013 0.000 2.312 328 A HA -0.093 4.436 4.320 0.348 0.000 0.286 328 A C 1.116 178.666 177.584 -0.057 0.000 1.425 328 A CA 0.811 52.824 52.037 -0.040 0.000 0.748 328 A CB -2.550 16.427 19.000 -0.038 0.000 1.126 328 A HN 1.364 nan 8.150 nan 0.000 0.368 329 L N -1.278 119.893 121.223 -0.086 0.000 3.737 329 L HA -0.311 4.238 4.340 0.348 0.000 0.418 329 L C 1.066 178.022 176.870 0.142 0.000 1.216 329 L CA 0.806 55.599 54.840 -0.079 0.000 0.915 329 L CB -1.602 40.345 42.059 -0.186 0.000 1.834 329 L HN 1.210 nan 8.230 nan 0.000 0.943 330 L N -2.530 118.765 121.223 0.119 0.000 4.291 330 L HA -0.292 4.257 4.340 0.348 0.000 0.413 330 L C 1.587 178.462 176.870 0.008 0.000 1.162 330 L CA 0.977 55.869 54.840 0.087 0.000 0.961 330 L CB -2.200 39.930 42.059 0.118 0.000 2.095 330 L HN 0.701 nan 8.230 nan 0.000 0.838 331 T N -3.400 111.140 114.554 -0.024 0.000 2.976 331 T HA 0.246 4.805 4.350 0.348 0.000 0.257 331 T C 0.702 175.376 174.700 -0.043 0.000 1.051 331 T CA 0.652 62.714 62.100 -0.063 0.000 1.141 331 T CB 0.635 69.443 68.868 -0.101 0.000 0.881 331 T HN 0.183 nan 8.240 nan 0.000 0.461 332 I N 0.000 120.554 120.570 -0.026 0.000 2.984 332 I HA 0.000 4.379 4.170 0.348 0.000 0.288 332 I CA 0.000 61.290 61.300 -0.017 0.000 1.566 332 I CB 0.000 37.990 38.000 -0.017 0.000 1.214 332 I HN 0.000 nan 8.210 nan 0.000 0.494