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 2ikf_1_A DATA FIRST_RESID 3 DATA SEQUENCE PSPAVVGRSL VNSFKQFVSX XXXXRHVDAT 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 V 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 0.000 177.310 177.300 0.016 0.000 1.155 3 P CA 0.000 63.110 63.100 0.016 0.000 0.800 3 P CB 0.000 31.706 31.700 0.011 0.000 0.726 4 S N -1.107 114.600 115.700 0.011 0.000 2.690 4 S HA 0.564 5.034 4.470 0.001 0.000 0.291 4 S C -2.049 172.558 174.600 0.011 0.000 1.138 4 S CA -1.011 57.196 58.200 0.012 0.000 1.013 4 S CB 1.496 64.701 63.200 0.008 0.000 1.053 4 S HN 0.100 nan 8.310 nan 0.000 0.539 5 P HA -0.136 nan 4.420 nan 0.000 0.216 5 P C 1.651 178.956 177.300 0.008 0.000 1.157 5 P CA 2.294 65.404 63.100 0.017 0.000 0.880 5 P CB -0.250 31.465 31.700 0.025 0.000 0.791 6 A N -0.786 122.037 122.820 0.006 0.000 1.883 6 A HA -0.195 4.125 4.320 0.001 0.000 0.217 6 A C 2.342 179.923 177.584 -0.005 0.000 1.186 6 A CA 2.161 54.197 52.037 -0.001 0.000 0.624 6 A CB -1.774 17.225 19.000 -0.001 0.000 0.822 6 A HN 0.029 nan 8.150 nan 0.000 0.444 7 V N -0.265 119.647 119.914 -0.002 0.000 2.287 7 V HA -0.260 3.860 4.120 0.001 0.000 0.248 7 V C 2.583 178.672 176.094 -0.007 0.000 1.053 7 V CA 2.091 64.388 62.300 -0.004 0.000 1.027 7 V CB -1.017 30.806 31.823 -0.001 0.000 0.646 7 V HN 0.382 nan 8.190 nan 0.000 0.447 8 V N 1.035 120.946 119.914 -0.005 0.000 2.255 8 V HA -0.209 3.912 4.120 0.001 0.000 0.247 8 V C 2.699 178.786 176.094 -0.011 0.000 1.051 8 V CA 2.280 64.575 62.300 -0.009 0.000 1.018 8 V CB -1.664 30.154 31.823 -0.008 0.000 0.641 8 V HN 0.604 nan 8.190 nan 0.000 0.445 9 G N 0.172 108.965 108.800 -0.011 0.000 2.491 9 G HA2 -0.286 3.674 3.960 0.001 0.000 0.218 9 G HA3 -0.286 3.674 3.960 0.001 0.000 0.218 9 G C 1.719 176.600 174.900 -0.032 0.000 1.180 9 G CA 1.069 46.157 45.100 -0.021 0.000 0.774 9 G HN 0.476 nan 8.290 nan 0.000 0.562 10 R N 0.389 120.872 120.500 -0.027 0.000 2.075 10 R HA -0.018 4.323 4.340 0.001 0.000 0.232 10 R C 3.021 179.305 176.300 -0.026 0.000 1.126 10 R CA 1.387 57.469 56.100 -0.030 0.000 0.963 10 R CB -0.469 29.817 30.300 -0.024 0.000 0.858 10 R HN 0.354 nan 8.270 nan 0.000 0.435 11 S N 1.689 117.376 115.700 -0.021 0.000 2.348 11 S HA -0.113 4.357 4.470 0.001 0.000 0.221 11 S C 2.107 176.692 174.600 -0.025 0.000 1.033 11 S CA 1.156 59.341 58.200 -0.025 0.000 1.010 11 S CB -0.329 62.856 63.200 -0.024 0.000 0.891 11 S HN 0.184 nan 8.310 nan 0.000 0.442 12 L N 1.176 122.397 121.223 -0.002 0.000 2.012 12 L HA -0.112 4.229 4.340 0.001 0.000 0.210 12 L C 2.453 179.397 176.870 0.124 0.000 1.073 12 L CA 1.011 55.889 54.840 0.064 0.000 0.748 12 L CB -0.879 41.245 42.059 0.108 0.000 0.891 12 L HN 0.187 nan 8.230 nan 0.000 0.431 13 V N 0.303 120.225 119.914 0.013 0.000 2.343 13 V HA -0.298 3.823 4.120 0.001 0.000 0.247 13 V C 2.333 178.431 176.094 0.008 0.000 1.051 13 V CA 2.097 64.367 62.300 -0.050 0.000 1.036 13 V CB -0.810 30.930 31.823 -0.137 0.000 0.654 13 V HN 0.538 nan 8.190 nan 0.000 0.451 14 N N 1.285 119.977 118.700 -0.014 0.000 2.061 14 N HA -0.212 4.529 4.740 0.001 0.000 0.193 14 N C 1.992 177.482 175.510 -0.033 0.000 1.030 14 N CA 2.297 55.335 53.050 -0.020 0.000 0.856 14 N CB -0.422 38.048 38.487 -0.029 0.000 1.023 14 N HN 0.576 nan 8.380 nan 0.000 0.424 15 S N -1.501 114.147 115.700 -0.087 0.000 2.442 15 S HA -0.091 4.380 4.470 0.001 0.000 0.236 15 S C 1.567 175.979 174.600 -0.314 0.000 1.007 15 S CA 0.753 58.818 58.200 -0.225 0.000 0.965 15 S CB -0.769 62.225 63.200 -0.344 0.000 0.773 15 S HN 0.366 nan 8.310 nan 0.000 0.504 16 F N 2.688 122.660 119.950 0.036 0.000 2.693 16 F HA 0.320 4.848 4.527 0.001 0.000 0.303 16 F C 2.078 177.977 175.800 0.166 0.000 1.097 16 F CA -0.354 57.739 58.000 0.156 0.000 1.330 16 F CB 0.017 39.149 39.000 0.220 0.000 1.067 16 F HN 0.235 nan 8.300 nan 0.000 0.565 17 K N 0.489 120.995 120.400 0.178 0.000 2.044 17 K HA -0.301 4.020 4.320 0.001 0.000 0.210 17 K C 1.850 178.524 176.600 0.123 0.000 1.049 17 K CA 1.864 58.220 56.287 0.115 0.000 0.927 17 K CB -0.706 31.821 32.500 0.046 0.000 0.713 17 K HN 0.328 nan 8.250 nan 0.000 0.443 18 Q N -0.007 119.865 119.800 0.121 0.000 2.226 18 Q HA -0.154 4.187 4.340 0.001 0.000 0.204 18 Q C 1.833 177.936 176.000 0.171 0.000 0.975 18 Q CA 1.467 57.336 55.803 0.110 0.000 0.866 18 Q CB -0.074 28.712 28.738 0.080 0.000 0.915 18 Q HN 0.560 nan 8.270 nan 0.000 0.440 19 F N -0.286 119.742 119.950 0.130 0.000 2.569 19 F HA 0.072 4.600 4.527 0.001 0.000 0.295 19 F C 0.608 176.507 175.800 0.164 0.000 1.115 19 F CA 0.040 58.133 58.000 0.156 0.000 1.450 19 F CB 0.451 39.595 39.000 0.239 0.000 1.107 19 F HN -0.183 nan 8.300 nan 0.000 0.563 20 V N 2.514 122.320 119.914 -0.180 0.000 1.935 20 V HA 0.301 4.421 4.120 0.001 0.000 0.262 20 V C -0.256 175.723 176.094 -0.192 0.000 1.726 20 V CA 0.351 62.478 62.300 -0.287 0.000 1.656 20 V CB -2.495 29.341 31.823 0.022 0.000 1.532 20 V HN 0.461 nan 8.190 nan 0.000 0.509 28 H N -0.679 118.397 119.070 0.010 0.000 2.529 28 H HA -0.187 4.370 4.556 0.001 0.000 0.319 28 H C 1.008 176.333 175.328 -0.004 0.000 1.072 28 H CA 1.024 57.080 56.048 0.013 0.000 1.126 28 H CB -0.778 29.004 29.762 0.033 0.000 1.474 28 H HN 0.215 nan 8.280 nan 0.000 0.406 29 V N -0.575 119.361 119.914 0.037 0.000 3.174 29 V HA -0.097 4.023 4.120 0.001 0.000 0.254 29 V C 1.731 177.874 176.094 0.082 0.000 1.120 29 V CA 1.329 63.621 62.300 -0.013 0.000 1.114 29 V CB 0.242 31.984 31.823 -0.135 0.000 0.756 29 V HN 0.504 nan 8.190 nan 0.000 0.467 30 D N 1.395 121.827 120.400 0.054 0.000 2.182 30 D HA -0.158 4.483 4.640 0.001 0.000 0.201 30 D C 2.161 178.547 176.300 0.144 0.000 0.986 30 D CA 1.599 55.636 54.000 0.061 0.000 0.847 30 D CB -0.123 40.674 40.800 -0.005 0.000 0.942 30 D HN 0.475 nan 8.370 nan 0.000 0.467 31 A N 0.334 123.237 122.820 0.138 0.000 1.897 31 A HA -0.105 4.216 4.320 0.001 0.000 0.215 31 A C 2.352 180.010 177.584 0.124 0.000 1.181 31 A CA 1.799 53.921 52.037 0.141 0.000 0.620 31 A CB -0.772 18.328 19.000 0.167 0.000 0.821 31 A HN 0.216 nan 8.150 nan 0.000 0.443 32 T N -1.281 113.345 114.554 0.121 0.000 2.708 32 T HA -0.198 4.153 4.350 0.001 0.000 0.266 32 T C 1.799 176.478 174.700 -0.035 0.000 1.037 32 T CA 1.642 63.786 62.100 0.073 0.000 1.146 32 T CB -0.550 68.388 68.868 0.116 0.000 0.865 32 T HN 0.530 nan 8.240 nan 0.000 0.435 33 Y N 2.258 122.537 120.300 -0.035 0.000 2.114 33 Y HA -0.237 4.313 4.550 0.001 0.000 0.282 33 Y C 2.609 178.374 175.900 -0.225 0.000 1.165 33 Y CA 1.500 59.500 58.100 -0.167 0.000 1.148 33 Y CB -0.153 38.319 38.460 0.019 0.000 0.972 33 Y HN 0.006 nan 8.280 nan 0.000 0.504 34 R N -0.204 120.348 120.500 0.087 0.000 2.096 34 R HA -0.147 4.193 4.340 0.001 0.000 0.235 34 R C 2.308 178.567 176.300 -0.067 0.000 1.127 34 R CA 1.642 57.757 56.100 0.024 0.000 0.968 34 R CB -0.486 29.876 30.300 0.104 0.000 0.861 34 R HN 0.409 nan 8.270 nan 0.000 0.440 35 L N 0.161 121.367 121.223 -0.029 0.000 2.046 35 L HA -0.176 4.164 4.340 0.001 0.000 0.208 35 L C 2.390 179.222 176.870 -0.063 0.000 1.077 35 L CA 1.075 55.941 54.840 0.044 0.000 0.747 35 L CB -0.447 41.728 42.059 0.194 0.000 0.896 35 L HN 0.033 nan 8.230 nan 0.000 0.432 36 V N -0.302 119.416 119.914 -0.327 0.000 2.343 36 V HA -0.276 3.845 4.120 0.001 0.000 0.247 36 V C 2.350 178.191 176.094 -0.422 0.000 1.051 36 V CA 1.354 63.351 62.300 -0.505 0.000 1.036 36 V CB -0.431 30.676 31.823 -1.194 0.000 0.654 36 V HN 0.301 nan 8.190 nan 0.000 0.451 37 L N 0.251 121.172 121.223 -0.505 0.000 2.191 37 L HA -0.146 4.194 4.340 0.001 0.000 0.212 37 L C 2.068 178.834 176.870 -0.173 0.000 1.103 37 L CA 1.775 56.392 54.840 -0.372 0.000 0.769 37 L CB -1.012 40.813 42.059 -0.390 0.000 0.908 37 L HN 0.344 nan 8.230 nan 0.000 0.438 38 D N -0.836 119.495 120.400 -0.116 0.000 2.087 38 D HA -0.218 4.422 4.640 0.001 0.000 0.192 38 D C 2.257 178.533 176.300 -0.039 0.000 0.993 38 D CA 2.018 55.990 54.000 -0.046 0.000 0.828 38 D CB -0.379 40.420 40.800 -0.002 0.000 0.968 38 D HN 0.422 nan 8.370 nan 0.000 0.448 39 C N 0.727 120.013 119.300 -0.023 0.000 2.393 39 C HA -0.124 4.337 4.460 0.001 0.000 0.276 39 C C 3.019 177.994 174.990 -0.025 0.000 1.215 39 C CA 0.263 59.281 59.018 0.000 0.000 1.743 39 C CB -1.074 26.696 27.740 0.051 0.000 2.044 39 C HN 0.181 nan 8.230 nan 0.000 0.464 40 V N 1.540 121.414 119.914 -0.068 0.000 2.324 40 V HA -0.274 3.847 4.120 0.001 0.000 0.250 40 V C 2.754 178.826 176.094 -0.037 0.000 1.060 40 V CA 2.314 64.576 62.300 -0.063 0.000 1.042 40 V CB -1.372 30.382 31.823 -0.115 0.000 0.650 40 V HN 0.638 nan 8.190 nan 0.000 0.450 41 A N 0.154 122.947 122.820 -0.046 0.000 1.873 41 A HA -0.193 4.128 4.320 0.001 0.000 0.218 41 A C 2.349 179.925 177.584 -0.012 0.000 1.193 41 A CA 2.276 54.298 52.037 -0.025 0.000 0.629 41 A CB -0.913 18.070 19.000 -0.029 0.000 0.826 41 A HN 0.654 nan 8.150 nan 0.000 0.447 42 A N -1.196 121.616 122.820 -0.014 0.000 2.216 42 A HA 0.209 4.530 4.320 0.001 0.000 0.214 42 A C 1.828 179.411 177.584 -0.001 0.000 1.160 42 A CA 1.524 53.556 52.037 -0.009 0.000 0.725 42 A CB -0.362 18.630 19.000 -0.013 0.000 0.784 42 A HN 0.412 nan 8.150 nan 0.000 0.472 43 V N -0.767 119.148 119.914 0.002 0.000 3.523 43 V HA 0.149 4.270 4.120 0.001 0.000 0.255 43 V C -0.063 176.043 176.094 0.019 0.000 1.226 43 V CA 1.001 63.307 62.300 0.011 0.000 1.092 43 V CB 0.313 32.143 31.823 0.011 0.000 0.817 43 V HN 0.601 nan 8.190 nan 0.000 0.458 44 D N -0.684 119.726 120.400 0.016 0.000 2.127 44 D HA 0.067 4.708 4.640 0.001 0.000 0.167 44 D C -2.317 173.995 176.300 0.021 0.000 1.210 44 D CA -0.530 53.485 54.000 0.026 0.000 0.976 44 D CB 1.564 42.392 40.800 0.046 0.000 1.975 44 D HN 0.009 nan 8.370 nan 0.000 0.527 45 P HA -0.095 nan 4.420 nan 0.000 0.221 45 P C 1.319 178.632 177.300 0.022 0.000 1.145 45 P CA 0.345 63.453 63.100 0.013 0.000 0.795 45 P CB 0.636 32.342 31.700 0.010 0.000 0.775 46 L N -2.025 119.216 121.223 0.031 0.000 2.591 46 L HA 0.250 4.590 4.340 0.001 0.000 0.228 46 L C 1.613 178.517 176.870 0.056 0.000 1.133 46 L CA 0.171 55.035 54.840 0.039 0.000 0.880 46 L CB -0.927 41.153 42.059 0.035 0.000 1.033 46 L HN 0.004 nan 8.230 nan 0.000 0.450 47 M N -0.090 119.546 119.600 0.059 0.000 2.233 47 M HA 0.214 4.694 4.480 0.001 0.000 0.350 47 M C 0.153 176.506 176.300 0.088 0.000 1.176 47 M CA 0.164 55.514 55.300 0.085 0.000 1.150 47 M CB 0.654 33.303 32.600 0.082 0.000 1.530 47 M HN -0.031 nan 8.290 nan 0.000 0.459 48 R N 2.303 122.891 120.500 0.146 0.000 2.536 48 R HA 0.643 4.984 4.340 0.001 0.000 0.279 48 R C -1.436 174.991 176.300 0.212 0.000 1.001 48 R CA -0.656 55.564 56.100 0.200 0.000 1.027 48 R CB 1.173 31.697 30.300 0.374 0.000 1.096 48 R HN 0.536 nan 8.270 nan 0.000 0.502 49 L N 2.536 123.842 121.223 0.138 0.000 2.325 49 L HA 0.452 4.793 4.340 0.001 0.000 0.281 49 L C -1.727 175.284 176.870 0.235 0.000 1.004 49 L CA -0.350 54.548 54.840 0.096 0.000 0.823 49 L CB 0.930 42.793 42.059 -0.327 0.000 1.236 49 L HN 0.481 nan 8.230 nan 0.000 0.415 50 Y N 2.363 122.838 120.300 0.292 0.000 2.429 50 Y HA 0.647 5.198 4.550 0.001 0.000 0.342 50 Y C 0.448 176.639 175.900 0.486 0.000 1.004 50 Y CA -0.580 57.729 58.100 0.348 0.000 1.075 50 Y CB 2.322 40.903 38.460 0.202 0.000 1.214 50 Y HN 0.550 nan 8.280 nan 0.000 0.455 51 T N 4.856 119.706 114.554 0.494 0.000 2.928 51 T HA 0.654 5.004 4.350 0.001 0.000 0.284 51 T C -0.917 173.990 174.700 0.344 0.000 1.008 51 T CA -0.366 61.910 62.100 0.292 0.000 1.057 51 T CB 0.572 69.510 68.868 0.117 0.000 1.018 51 T HN 0.483 nan 8.240 nan 0.000 0.493 52 F N -1.518 118.402 119.950 -0.050 0.000 3.090 52 F HA 0.811 5.338 4.527 0.001 0.000 0.324 52 F C 0.255 176.008 175.800 -0.078 0.000 1.189 52 F CA -0.512 57.471 58.000 -0.029 0.000 0.907 52 F CB 0.447 39.447 39.000 0.000 0.000 1.445 52 F HN 1.031 nan 8.300 nan 0.000 0.500 53 G N 0.658 109.406 108.800 -0.088 0.000 2.681 53 G HA2 0.025 3.986 3.960 0.001 0.000 0.220 53 G HA3 0.025 3.986 3.960 0.001 0.000 0.220 53 G C 0.661 175.464 174.900 -0.161 0.000 1.353 53 G CA 0.808 45.783 45.100 -0.208 0.000 0.872 53 G HN 2.116 nan 8.290 nan 0.000 0.557 54 S N -1.466 114.119 115.700 -0.192 0.000 2.380 54 S HA -0.205 4.266 4.470 0.001 0.000 0.229 54 S C 2.277 176.782 174.600 -0.158 0.000 1.043 54 S CA 3.014 61.049 58.200 -0.275 0.000 1.038 54 S CB -1.045 62.065 63.200 -0.150 0.000 0.872 54 S HN 1.499 nan 8.310 nan 0.000 0.456 55 T N 2.080 116.600 114.554 -0.056 0.000 2.653 55 T HA -0.097 4.253 4.350 0.001 0.000 0.268 55 T C 1.867 176.567 174.700 0.001 0.000 1.035 55 T CA 1.828 63.941 62.100 0.021 0.000 1.154 55 T CB -0.664 68.180 68.868 -0.040 0.000 0.862 55 T HN 0.350 nan 8.240 nan 0.000 0.441 56 V N 0.712 120.609 119.914 -0.028 0.000 2.407 56 V HA -0.089 4.031 4.120 0.001 0.000 0.245 56 V C 2.631 178.739 176.094 0.022 0.000 1.041 56 V CA 1.018 63.328 62.300 0.018 0.000 1.040 56 V CB -0.597 31.263 31.823 0.063 0.000 0.671 56 V HN 0.297 nan 8.190 nan 0.000 0.455 57 V N -0.692 119.194 119.914 -0.046 0.000 2.255 57 V HA -0.281 3.840 4.120 0.001 0.000 0.247 57 V C 2.277 178.363 176.094 -0.013 0.000 1.051 57 V CA 2.243 64.515 62.300 -0.047 0.000 1.018 57 V CB -0.735 30.940 31.823 -0.247 0.000 0.641 57 V HN 0.531 nan 8.190 nan 0.000 0.445 58 Y N 0.309 120.578 120.300 -0.052 0.000 2.420 58 Y HA 0.331 4.882 4.550 0.001 0.000 0.292 58 Y C 2.138 177.957 175.900 -0.136 0.000 1.119 58 Y CA 0.281 58.274 58.100 -0.178 0.000 1.229 58 Y CB -0.756 37.554 38.460 -0.250 0.000 1.026 58 Y HN 0.371 nan 8.280 nan 0.000 0.554 59 G N 0.221 109.059 108.800 0.064 0.000 2.136 59 G HA2 -0.153 3.807 3.960 0.001 0.000 0.242 59 G HA3 -0.153 3.807 3.960 0.001 0.000 0.242 59 G C -0.120 174.746 174.900 -0.056 0.000 0.989 59 G CA 0.292 45.380 45.100 -0.019 0.000 0.682 59 G HN 0.673 nan 8.290 nan 0.000 0.522 60 V N -3.446 116.509 119.914 0.069 0.000 3.087 60 V HA 0.847 4.968 4.120 0.001 0.000 0.306 60 V C -0.596 175.641 176.094 0.239 0.000 1.187 60 V CA -1.188 61.206 62.300 0.156 0.000 0.999 60 V CB 2.074 33.950 31.823 0.090 0.000 1.049 60 V HN 0.810 nan 8.190 nan 0.000 0.431 61 H N 1.642 120.810 119.070 0.162 0.000 2.541 61 H HA 0.636 5.192 4.556 0.001 0.000 0.316 61 H C -0.224 175.213 175.328 0.181 0.000 1.043 61 H CA -0.095 56.030 56.048 0.128 0.000 1.232 61 H CB 1.195 31.017 29.762 0.100 0.000 1.406 61 H HN 0.883 nan 8.280 nan 0.000 0.469 62 E N 3.441 123.521 120.200 -0.200 0.000 2.277 62 E HA 0.165 4.515 4.350 0.001 0.000 0.274 62 E C -0.255 176.185 176.600 -0.267 0.000 1.022 62 E CA -1.131 55.192 56.400 -0.129 0.000 0.853 62 E CB 1.286 30.880 29.700 -0.177 0.000 1.086 62 E HN 0.358 nan 8.360 nan 0.000 0.397 63 K N 1.143 121.501 120.400 -0.070 0.000 2.401 63 K HA 0.056 4.377 4.320 0.001 0.000 0.278 63 K C 0.621 177.176 176.600 -0.077 0.000 1.018 63 K CA 0.980 57.231 56.287 -0.059 0.000 0.981 63 K CB 0.592 33.120 32.500 0.046 0.000 0.933 63 K HN 0.803 nan 8.250 nan 0.000 0.477 64 G N 2.248 111.006 108.800 -0.070 0.000 2.157 64 G HA2 -0.212 3.749 3.960 0.001 0.000 0.248 64 G HA3 -0.212 3.749 3.960 0.001 0.000 0.248 64 G C -0.221 174.641 174.900 -0.063 0.000 0.979 64 G CA 0.308 45.374 45.100 -0.057 0.000 0.650 64 G HN 0.572 nan 8.290 nan 0.000 0.529 65 S N 1.396 117.040 115.700 -0.092 0.000 2.454 65 S HA 0.552 5.023 4.470 0.001 0.000 0.306 65 S C 0.249 174.853 174.600 0.006 0.000 1.100 65 S CA -0.193 57.968 58.200 -0.064 0.000 1.087 65 S CB 1.748 64.894 63.200 -0.091 0.000 1.019 65 S HN 0.563 nan 8.310 nan 0.000 0.480 66 D N 1.589 121.996 120.400 0.011 0.000 2.376 66 D HA 0.352 4.992 4.640 0.001 0.000 0.268 66 D C -0.229 176.102 176.300 0.052 0.000 1.252 66 D CA -0.393 53.632 54.000 0.041 0.000 1.041 66 D CB 0.070 40.863 40.800 -0.013 0.000 1.109 66 D HN 0.226 nan 8.370 nan 0.000 0.552 67 V N -0.385 119.501 119.914 -0.046 0.000 2.709 67 V HA 0.275 4.395 4.120 0.001 0.000 0.308 67 V C -0.814 174.979 176.094 -0.503 0.000 1.062 67 V CA -0.918 61.194 62.300 -0.312 0.000 0.901 67 V CB 1.882 33.443 31.823 -0.436 0.000 1.003 67 V HN 0.473 nan 8.190 nan 0.000 0.425 68 D N 3.638 123.580 120.400 -0.762 0.000 2.193 68 D HA 0.572 5.212 4.640 0.001 0.000 0.244 68 D C -1.074 174.669 176.300 -0.929 0.000 1.064 68 D CA 0.125 53.586 54.000 -0.900 0.000 0.845 68 D CB 2.108 42.008 40.800 -1.500 0.000 1.148 68 D HN 0.277 nan 8.370 nan 0.000 0.464 69 F N 0.617 120.518 119.950 -0.082 0.000 2.563 69 F HA 0.421 4.948 4.527 0.001 0.000 0.316 69 F C -0.004 176.061 175.800 0.440 0.000 1.076 69 F CA -1.117 56.986 58.000 0.171 0.000 0.921 69 F CB 2.296 41.284 39.000 -0.020 0.000 1.209 69 F HN -0.020 nan 8.300 nan 0.000 0.462 70 V N 3.563 123.868 119.914 0.652 0.000 2.735 70 V HA 0.693 4.813 4.120 0.001 0.000 0.310 70 V C -1.545 174.697 176.094 0.246 0.000 1.061 70 V CA -0.684 61.825 62.300 0.348 0.000 0.913 70 V CB 2.305 34.178 31.823 0.084 0.000 1.005 70 V HN 0.531 nan 8.190 nan 0.000 0.428 71 V N 7.345 127.327 119.914 0.114 0.000 2.472 71 V HA 0.594 4.715 4.120 0.001 0.000 0.290 71 V C -0.288 175.879 176.094 0.121 0.000 1.037 71 V CA -0.325 62.028 62.300 0.089 0.000 0.908 71 V CB 1.518 33.333 31.823 -0.014 0.000 0.985 71 V HN 0.753 nan 8.190 nan 0.000 0.454 72 L N 4.797 126.134 121.223 0.190 0.000 2.409 72 L HA 0.590 4.930 4.340 0.001 0.000 0.262 72 L C -0.324 176.656 176.870 0.183 0.000 0.992 72 L CA -0.824 54.128 54.840 0.188 0.000 0.817 72 L CB 2.385 44.461 42.059 0.028 0.000 1.350 72 L HN 0.495 nan 8.230 nan 0.000 0.411 73 N N 1.451 120.241 118.700 0.149 0.000 2.483 73 N HA 0.104 4.845 4.740 0.001 0.000 0.269 73 N C 0.652 176.190 175.510 0.047 0.000 1.209 73 N CA -0.326 52.772 53.050 0.079 0.000 0.969 73 N CB 1.720 40.201 38.487 -0.011 0.000 1.173 73 N HN 0.605 nan 8.380 nan 0.000 0.475 74 K N 0.590 121.017 120.400 0.045 0.000 2.044 74 K HA -0.196 4.125 4.320 0.001 0.000 0.210 74 K C 1.443 178.047 176.600 0.006 0.000 1.049 74 K CA 2.061 58.371 56.287 0.039 0.000 0.927 74 K CB -0.275 32.245 32.500 0.033 0.000 0.713 74 K HN 0.732 nan 8.250 nan 0.000 0.443 75 T N -0.753 113.792 114.554 -0.014 0.000 2.915 75 T HA -0.108 4.242 4.350 0.001 0.000 0.269 75 T C 1.367 176.037 174.700 -0.050 0.000 1.071 75 T CA 1.316 63.396 62.100 -0.033 0.000 1.132 75 T CB -0.241 68.601 68.868 -0.044 0.000 0.878 75 T HN 0.196 nan 8.240 nan 0.000 0.479 76 D N 1.275 121.641 120.400 -0.058 0.000 2.097 76 D HA -0.031 4.609 4.640 0.001 0.000 0.197 76 D C 2.372 178.609 176.300 -0.104 0.000 0.984 76 D CA 0.793 54.745 54.000 -0.079 0.000 0.826 76 D CB -0.444 40.318 40.800 -0.063 0.000 0.973 76 D HN 0.296 nan 8.370 nan 0.000 0.460 77 V N 1.555 121.408 119.914 -0.102 0.000 2.295 77 V HA -0.230 3.890 4.120 0.001 0.000 0.246 77 V C 2.297 178.345 176.094 -0.076 0.000 1.049 77 V CA 1.707 63.927 62.300 -0.133 0.000 1.024 77 V CB -0.487 31.296 31.823 -0.067 0.000 0.648 77 V HN 0.194 nan 8.190 nan 0.000 0.447 78 E N -0.234 119.943 120.200 -0.039 0.000 2.153 78 E HA -0.226 4.124 4.350 0.001 0.000 0.194 78 E C 1.125 177.701 176.600 -0.039 0.000 0.988 78 E CA 1.158 57.541 56.400 -0.027 0.000 0.811 78 E CB -0.150 29.541 29.700 -0.016 0.000 0.746 78 E HN 0.504 nan 8.360 nan 0.000 0.466 79 D N 0.187 120.556 120.400 -0.053 0.000 3.085 79 D HA 0.035 4.676 4.640 0.001 0.000 0.243 79 D C 1.247 177.504 176.300 -0.073 0.000 1.232 79 D CA 0.001 53.969 54.000 -0.054 0.000 0.913 79 D CB -0.255 40.512 40.800 -0.055 0.000 1.108 79 D HN 0.116 nan 8.370 nan 0.000 0.468 80 G N 0.768 109.526 108.800 -0.070 0.000 2.549 80 G HA2 -0.277 3.684 3.960 0.001 0.000 0.222 80 G HA3 -0.277 3.684 3.960 0.001 0.000 0.222 80 G C 1.232 176.073 174.900 -0.098 0.000 1.100 80 G CA 0.570 45.617 45.100 -0.088 0.000 0.739 80 G HN 0.390 nan 8.290 nan 0.000 0.577 81 K N -0.030 120.326 120.400 -0.073 0.000 2.536 81 K HA 0.221 4.542 4.320 0.001 0.000 0.203 81 K C 1.003 177.571 176.600 -0.054 0.000 1.063 81 K CA -0.168 56.079 56.287 -0.067 0.000 1.063 81 K CB 1.291 33.775 32.500 -0.027 0.000 0.843 81 K HN 0.184 nan 8.250 nan 0.000 0.521 82 G N 0.432 109.194 108.800 -0.063 0.000 2.503 82 G HA2 0.376 4.337 3.960 0.001 0.000 0.257 82 G HA3 0.376 4.337 3.960 0.001 0.000 0.257 82 G C 0.296 175.169 174.900 -0.046 0.000 1.214 82 G CA -0.361 44.713 45.100 -0.043 0.000 0.839 82 G HN 0.152 nan 8.290 nan 0.000 0.559 83 G N -0.325 108.469 108.800 -0.011 0.000 2.616 83 G HA2 0.427 4.388 3.960 0.001 0.000 0.268 83 G HA3 0.427 4.388 3.960 0.001 0.000 0.268 83 G C -0.745 174.149 174.900 -0.009 0.000 1.213 83 G CA -0.463 44.642 45.100 0.008 0.000 0.926 83 G HN 0.465 nan 8.290 nan 0.000 0.523 84 D N 0.308 120.712 120.400 0.006 0.000 2.349 84 D HA 0.464 5.104 4.640 0.001 0.000 0.232 84 D C 0.556 176.870 176.300 0.024 0.000 1.071 84 D CA 0.019 54.021 54.000 0.003 0.000 0.832 84 D CB 1.518 42.316 40.800 -0.004 0.000 1.086 84 D HN 0.541 nan 8.370 nan 0.000 0.504 85 A N 1.951 124.783 122.820 0.019 0.000 2.567 85 A HA 0.347 4.668 4.320 0.001 0.000 0.240 85 A C 0.810 178.416 177.584 0.036 0.000 1.053 85 A CA 0.164 52.216 52.037 0.026 0.000 0.755 85 A CB 0.200 19.211 19.000 0.018 0.000 0.978 85 A HN 0.582 nan 8.150 nan 0.000 0.507 86 A N 3.277 126.121 122.820 0.041 0.000 3.003 86 A HA 0.508 4.829 4.320 0.001 0.000 0.301 86 A C 0.853 178.462 177.584 0.041 0.000 1.280 86 A CA 0.370 52.434 52.037 0.046 0.000 0.973 86 A CB -0.775 18.258 19.000 0.055 0.000 1.110 86 A HN 1.194 nan 8.150 nan 0.000 0.590 87 T N -4.169 110.408 114.554 0.037 0.000 2.944 87 T HA 0.383 4.734 4.350 0.001 0.000 0.284 87 T C 0.889 175.610 174.700 0.035 0.000 1.010 87 T CA -0.370 61.751 62.100 0.034 0.000 1.025 87 T CB 1.357 70.241 68.868 0.028 0.000 1.079 87 T HN 0.082 nan 8.240 nan 0.000 0.516 88 Q N 0.554 120.373 119.800 0.032 0.000 2.124 88 Q HA -0.095 4.246 4.340 0.001 0.000 0.202 88 Q C 2.131 178.152 176.000 0.034 0.000 0.977 88 Q CA 2.355 58.177 55.803 0.032 0.000 0.850 88 Q CB -1.186 27.568 28.738 0.027 0.000 0.901 88 Q HN 0.746 nan 8.270 nan 0.000 0.429 89 V N -1.780 118.153 119.914 0.032 0.000 2.358 89 V HA -0.053 4.067 4.120 0.001 0.000 0.246 89 V C 2.171 178.292 176.094 0.046 0.000 1.047 89 V CA 1.749 64.069 62.300 0.034 0.000 1.035 89 V CB -1.621 30.217 31.823 0.024 0.000 0.658 89 V HN 0.302 nan 8.190 nan 0.000 0.452 90 A N 0.287 123.135 122.820 0.046 0.000 1.902 90 A HA -0.204 4.116 4.320 0.001 0.000 0.217 90 A C 2.422 180.058 177.584 0.087 0.000 1.181 90 A CA 2.233 54.309 52.037 0.066 0.000 0.623 90 A CB -0.660 18.372 19.000 0.053 0.000 0.818 90 A HN 0.595 nan 8.150 nan 0.000 0.443 91 K N -0.851 119.588 120.400 0.064 0.000 2.097 91 K HA -0.104 4.216 4.320 0.001 0.000 0.206 91 K C 2.035 178.672 176.600 0.060 0.000 1.049 91 K CA 1.154 57.476 56.287 0.058 0.000 0.933 91 K CB -0.405 32.122 32.500 0.045 0.000 0.717 91 K HN 0.444 nan 8.250 nan 0.000 0.442 92 G N 1.118 109.953 108.800 0.058 0.000 2.402 92 G HA2 -0.186 3.774 3.960 0.001 0.000 0.216 92 G HA3 -0.186 3.774 3.960 0.001 0.000 0.216 92 G C 1.356 176.303 174.900 0.078 0.000 1.162 92 G CA 0.161 45.295 45.100 0.056 0.000 0.777 92 G HN 0.104 nan 8.290 nan 0.000 0.539 93 L N 0.512 121.801 121.223 0.111 0.000 2.046 93 L HA -0.070 4.271 4.340 0.001 0.000 0.208 93 L C 2.944 179.949 176.870 0.226 0.000 1.077 93 L CA 1.561 56.512 54.840 0.184 0.000 0.747 93 L CB -1.272 40.910 42.059 0.206 0.000 0.896 93 L HN 0.379 nan 8.230 nan 0.000 0.432 94 Q N -1.003 118.894 119.800 0.162 0.000 2.046 94 Q HA -0.103 4.237 4.340 0.001 0.000 0.200 94 Q C 2.340 178.326 176.000 -0.024 0.000 0.975 94 Q CA 1.560 57.367 55.803 0.007 0.000 0.836 94 Q CB -0.198 28.552 28.738 0.020 0.000 0.896 94 Q HN 0.515 nan 8.270 nan 0.000 0.428 95 A N 1.147 123.979 122.820 0.020 0.000 1.940 95 A HA -0.275 4.046 4.320 0.001 0.000 0.219 95 A C 1.690 179.284 177.584 0.016 0.000 1.176 95 A CA 1.947 53.994 52.037 0.017 0.000 0.631 95 A CB -0.663 18.353 19.000 0.027 0.000 0.814 95 A HN 0.401 nan 8.150 nan 0.000 0.446 96 D N -0.609 119.812 120.400 0.034 0.000 2.084 96 D HA -0.147 4.494 4.640 0.001 0.000 0.194 96 D C 1.667 177.984 176.300 0.029 0.000 0.990 96 D CA 1.484 55.510 54.000 0.042 0.000 0.826 96 D CB -0.193 40.648 40.800 0.068 0.000 0.971 96 D HN 0.282 nan 8.370 nan 0.000 0.453 97 I N 0.090 120.669 120.570 0.015 0.000 2.315 97 I HA -0.105 4.066 4.170 0.001 0.000 0.248 97 I C 1.920 178.007 176.117 -0.049 0.000 1.117 97 I CA 1.034 62.320 61.300 -0.023 0.000 1.404 97 I CB -0.146 37.783 38.000 -0.119 0.000 1.071 97 I HN 0.146 nan 8.210 nan 0.000 0.419 98 L N -0.048 121.138 121.223 -0.062 0.000 2.201 98 L HA -0.113 4.227 4.340 0.001 0.000 0.212 98 L C 2.555 179.429 176.870 0.006 0.000 1.105 98 L CA 1.029 55.851 54.840 -0.029 0.000 0.775 98 L CB -0.805 41.240 42.059 -0.023 0.000 0.913 98 L HN 0.298 nan 8.230 nan 0.000 0.440 99 A N -0.004 122.821 122.820 0.010 0.000 1.929 99 A HA -0.158 4.163 4.320 0.001 0.000 0.216 99 A C 2.329 179.926 177.584 0.022 0.000 1.176 99 A CA 1.192 53.241 52.037 0.020 0.000 0.628 99 A CB -0.195 18.817 19.000 0.020 0.000 0.816 99 A HN 0.256 nan 8.150 nan 0.000 0.444 100 K N -0.864 119.547 120.400 0.019 0.000 2.057 100 K HA -0.103 4.218 4.320 0.001 0.000 0.207 100 K C 1.902 178.516 176.600 0.023 0.000 1.049 100 K CA 1.373 57.672 56.287 0.020 0.000 0.931 100 K CB -0.330 32.183 32.500 0.021 0.000 0.714 100 K HN 0.391 nan 8.250 nan 0.000 0.440 101 L N 1.064 122.300 121.223 0.022 0.000 2.056 101 L HA -0.062 4.279 4.340 0.001 0.000 0.207 101 L C 2.172 179.078 176.870 0.059 0.000 1.078 101 L CA 1.620 56.480 54.840 0.033 0.000 0.749 101 L CB -0.654 41.419 42.059 0.023 0.000 0.901 101 L HN 0.094 nan 8.230 nan 0.000 0.433 102 A N -0.378 122.476 122.820 0.056 0.000 1.908 102 A HA -0.277 4.044 4.320 0.001 0.000 0.218 102 A C 2.490 180.111 177.584 0.062 0.000 1.181 102 A CA 1.942 54.021 52.037 0.069 0.000 0.627 102 A CB -0.620 18.411 19.000 0.052 0.000 0.818 102 A HN 0.477 nan 8.150 nan 0.000 0.445 103 R N -0.653 119.872 120.500 0.041 0.000 2.082 103 R HA -0.123 4.217 4.340 0.001 0.000 0.234 103 R C 2.063 178.380 176.300 0.028 0.000 1.136 103 R CA 2.003 58.121 56.100 0.029 0.000 0.935 103 R CB -0.662 29.650 30.300 0.020 0.000 0.842 103 R HN 0.298 nan 8.270 nan 0.000 0.430 104 V N 1.358 121.289 119.914 0.030 0.000 2.252 104 V HA -0.330 3.791 4.120 0.001 0.000 0.249 104 V C 2.340 178.463 176.094 0.048 0.000 1.056 104 V CA 1.849 64.164 62.300 0.024 0.000 1.022 104 V CB -0.541 31.296 31.823 0.022 0.000 0.641 104 V HN 0.329 nan 8.190 nan 0.000 0.445 105 I N 0.078 120.711 120.570 0.104 0.000 2.087 105 I HA -0.292 3.879 4.170 0.001 0.000 0.240 105 I C 2.665 178.851 176.117 0.116 0.000 1.054 105 I CA 1.965 63.376 61.300 0.185 0.000 1.311 105 I CB -1.475 36.688 38.000 0.272 0.000 1.024 105 I HN 0.354 nan 8.210 nan 0.000 0.402 106 R N 0.367 120.917 120.500 0.084 0.000 2.096 106 R HA -0.224 4.116 4.340 0.001 0.000 0.240 106 R C 2.291 178.574 176.300 -0.029 0.000 1.139 106 R CA 1.618 57.742 56.100 0.039 0.000 0.952 106 R CB -0.492 29.831 30.300 0.038 0.000 0.854 106 R HN 0.566 nan 8.270 nan 0.000 0.436 107 Q N 0.674 120.455 119.800 -0.032 0.000 2.045 107 Q HA -0.196 4.145 4.340 0.001 0.000 0.206 107 Q C 1.912 177.827 176.000 -0.142 0.000 0.991 107 Q CA 1.709 57.471 55.803 -0.068 0.000 0.851 107 Q CB -0.113 28.595 28.738 -0.049 0.000 0.911 107 Q HN 0.332 nan 8.270 nan 0.000 0.418 108 K N -0.535 119.754 120.400 -0.184 0.000 2.432 108 K HA -0.008 4.313 4.320 0.001 0.000 0.196 108 K C 0.108 176.218 176.600 -0.817 0.000 1.038 108 K CA 0.501 56.545 56.287 -0.406 0.000 0.986 108 K CB 0.330 32.602 32.500 -0.380 0.000 0.782 108 K HN 0.266 nan 8.250 nan 0.000 0.485 109 H N 0.327 119.140 119.070 -0.428 0.000 2.538 109 H HA 0.115 4.671 4.556 0.001 0.000 0.239 109 H C 0.534 175.611 175.328 -0.420 0.000 1.401 109 H CA -0.226 55.405 56.048 -0.695 0.000 1.499 109 H CB 0.497 29.270 29.762 -1.649 0.000 1.624 109 H HN -0.022 nan 8.280 nan 0.000 0.524 110 L N 0.377 121.487 121.223 -0.187 0.000 2.349 110 L HA -0.195 4.146 4.340 0.001 0.000 0.220 110 L C 2.164 179.025 176.870 -0.016 0.000 1.130 110 L CA 1.322 56.115 54.840 -0.078 0.000 0.791 110 L CB -0.321 41.695 42.059 -0.072 0.000 0.918 110 L HN 0.326 nan 8.230 nan 0.000 0.444 111 S N -2.220 113.466 115.700 -0.023 0.000 2.406 111 S HA -0.072 4.399 4.470 0.001 0.000 0.228 111 S C 0.372 175.139 174.600 0.278 0.000 1.020 111 S CA 0.099 58.367 58.200 0.113 0.000 0.965 111 S CB -0.346 62.949 63.200 0.159 0.000 0.798 111 S HN 0.260 nan 8.310 nan 0.000 0.488 112 W N 3.333 124.655 121.300 0.036 0.000 2.218 112 W HA 0.518 5.178 4.660 0.001 0.000 0.326 112 W C 0.445 176.946 176.519 -0.031 0.000 1.276 112 W CA -2.024 55.311 57.345 -0.016 0.000 1.210 112 W CB -0.582 28.851 29.460 -0.046 0.000 1.143 112 W HN 0.107 nan 8.180 nan 0.000 0.563 113 N N 1.550 120.339 118.700 0.149 0.000 2.414 113 N HA 0.353 5.094 4.740 0.001 0.000 0.256 113 N C -1.518 174.010 175.510 0.030 0.000 1.029 113 N CA -0.122 52.965 53.050 0.061 0.000 0.948 113 N CB 0.744 39.235 38.487 0.008 0.000 1.102 113 N HN 0.105 nan 8.380 nan 0.000 0.496 114 V N 3.568 123.512 119.914 0.050 0.000 2.313 114 V HA 0.291 4.411 4.120 0.001 0.000 0.278 114 V C 0.017 176.120 176.094 0.014 0.000 1.017 114 V CA -0.781 61.537 62.300 0.031 0.000 0.823 114 V CB 0.765 32.638 31.823 0.084 0.000 1.010 114 V HN 0.662 nan 8.190 nan 0.000 0.443 115 E N 3.763 123.956 120.200 -0.011 0.000 2.166 115 E HA 0.401 4.751 4.350 0.001 0.000 0.275 115 E C -0.687 175.916 176.600 0.006 0.000 0.941 115 E CA -0.605 55.794 56.400 -0.002 0.000 0.784 115 E CB 1.398 31.090 29.700 -0.013 0.000 1.115 115 E HN 0.702 nan 8.360 nan 0.000 0.399 116 E N 2.886 123.094 120.200 0.014 0.000 2.089 116 E HA 0.209 4.560 4.350 0.001 0.000 0.284 116 E C -0.894 175.716 176.600 0.016 0.000 1.023 116 E CA -0.520 55.892 56.400 0.019 0.000 0.819 116 E CB 1.707 31.420 29.700 0.021 0.000 1.076 116 E HN 0.210 nan 8.360 nan 0.000 0.396 117 V N 4.615 124.539 119.914 0.018 0.000 2.406 117 V HA 0.167 4.288 4.120 0.001 0.000 0.272 117 V C 0.796 176.903 176.094 0.021 0.000 1.043 117 V CA -0.242 62.069 62.300 0.017 0.000 0.915 117 V CB 1.106 32.939 31.823 0.017 0.000 0.988 117 V HN 0.663 nan 8.190 nan 0.000 0.466 118 R N 2.651 123.162 120.500 0.018 0.000 2.373 118 R HA 0.256 4.596 4.340 0.001 0.000 0.221 118 R C 1.986 178.297 176.300 0.018 0.000 0.893 118 R CA -0.225 55.886 56.100 0.019 0.000 1.049 118 R CB 0.064 30.375 30.300 0.017 0.000 1.119 118 R HN 0.419 nan 8.270 nan 0.000 0.535 119 R N 0.748 121.258 120.500 0.016 0.000 2.139 119 R HA -0.067 4.273 4.340 0.001 0.000 0.243 119 R C 0.850 177.161 176.300 0.019 0.000 1.145 119 R CA 1.669 57.778 56.100 0.015 0.000 0.976 119 R CB -0.839 29.468 30.300 0.013 0.000 0.866 119 R HN 0.337 nan 8.270 nan 0.000 0.449 120 T N -2.277 112.291 114.554 0.023 0.000 2.816 120 T HA 0.175 4.525 4.350 0.001 0.000 0.282 120 T C 1.230 175.949 174.700 0.031 0.000 0.993 120 T CA -0.659 61.458 62.100 0.029 0.000 0.994 120 T CB 1.773 70.662 68.868 0.036 0.000 1.025 120 T HN 0.081 nan 8.240 nan 0.000 0.529 121 R N -0.168 120.353 120.500 0.036 0.000 2.092 121 R HA 0.087 4.428 4.340 0.001 0.000 0.231 121 R C 0.057 176.381 176.300 0.041 0.000 1.119 121 R CA 0.711 56.834 56.100 0.038 0.000 0.970 121 R CB -0.168 30.158 30.300 0.043 0.000 0.864 121 R HN 0.547 nan 8.270 nan 0.000 0.440 122 V N 3.038 122.979 119.914 0.045 0.000 2.384 122 V HA 0.310 4.431 4.120 0.001 0.000 0.287 122 V C -2.291 173.830 176.094 0.045 0.000 1.020 122 V CA -2.237 60.091 62.300 0.045 0.000 0.850 122 V CB 1.582 33.436 31.823 0.051 0.000 0.987 122 V HN 0.167 nan 8.190 nan 0.000 0.436 123 P HA 0.126 nan 4.420 nan 0.000 0.262 123 P C -0.776 176.549 177.300 0.041 0.000 1.182 123 P CA 0.529 63.649 63.100 0.033 0.000 0.761 123 P CB 0.754 32.468 31.700 0.024 0.000 0.795 124 V N 4.374 124.316 119.914 0.046 0.000 3.012 124 V HA 0.409 4.529 4.120 0.001 0.000 0.307 124 V C -1.233 174.895 176.094 0.055 0.000 1.166 124 V CA -0.834 61.505 62.300 0.065 0.000 0.974 124 V CB 2.770 34.640 31.823 0.079 0.000 1.040 124 V HN 0.092 nan 8.190 nan 0.000 0.428 125 V N 6.193 126.152 119.914 0.074 0.000 2.357 125 V HA 0.577 4.697 4.120 0.001 0.000 0.284 125 V C 0.029 176.150 176.094 0.045 0.000 1.018 125 V CA -0.566 61.770 62.300 0.060 0.000 0.841 125 V CB 1.555 33.429 31.823 0.085 0.000 0.991 125 V HN 0.858 nan 8.190 nan 0.000 0.437 126 R N 4.217 124.708 120.500 -0.014 0.000 2.229 126 R HA 0.676 5.017 4.340 0.001 0.000 0.332 126 R C -1.359 174.828 176.300 -0.189 0.000 0.989 126 R CA -0.321 55.730 56.100 -0.081 0.000 0.842 126 R CB 1.408 31.674 30.300 -0.056 0.000 1.119 126 R HN 0.544 nan 8.270 nan 0.000 0.456 127 V N 5.052 124.708 119.914 -0.430 0.000 2.459 127 V HA 0.412 4.533 4.120 0.001 0.000 0.295 127 V C -0.291 175.433 176.094 -0.616 0.000 1.029 127 V CA -0.747 61.177 62.300 -0.628 0.000 0.874 127 V CB 1.696 32.753 31.823 -1.277 0.000 0.985 127 V HN 0.721 nan 8.190 nan 0.000 0.438 128 K N 3.012 123.166 120.400 -0.411 0.000 2.579 128 K HA 0.432 4.752 4.320 0.001 0.000 0.250 128 K C 0.778 177.179 176.600 -0.332 0.000 0.952 128 K CA -0.410 55.677 56.287 -0.334 0.000 0.857 128 K CB 2.059 34.454 32.500 -0.175 0.000 1.123 128 K HN 0.862 nan 8.250 nan 0.000 0.433 129 G N 0.841 109.323 108.800 -0.530 0.000 2.880 129 G HA2 0.161 4.122 3.960 0.001 0.000 0.209 129 G HA3 0.161 4.122 3.960 0.001 0.000 0.209 129 G C 0.971 175.824 174.900 -0.078 0.000 1.157 129 G CA 0.594 45.404 45.100 -0.483 0.000 0.779 129 G HN 0.879 nan 8.290 nan 0.000 0.539 130 G N -0.384 108.357 108.800 -0.097 0.000 2.417 130 G HA2 -0.189 3.771 3.960 0.001 0.000 0.233 130 G HA3 -0.189 3.771 3.960 0.001 0.000 0.233 130 G C 1.197 176.087 174.900 -0.018 0.000 1.103 130 G CA 0.305 45.389 45.100 -0.026 0.000 0.647 130 G HN 1.248 nan 8.290 nan 0.000 0.512 131 G N -0.112 108.681 108.800 -0.011 0.000 3.353 131 G HA2 0.554 4.514 3.960 0.001 0.000 0.247 131 G HA3 0.554 4.514 3.960 0.001 0.000 0.247 131 G C 1.358 176.252 174.900 -0.009 0.000 1.025 131 G CA 1.681 46.785 45.100 0.007 0.000 1.863 131 G HN 2.144 nan 8.290 nan 0.000 0.635 132 A N -1.067 121.741 122.820 -0.020 0.000 3.408 132 A HA -0.227 4.094 4.320 0.001 0.000 0.269 132 A C 1.008 178.580 177.584 -0.020 0.000 1.124 132 A CA 1.175 53.204 52.037 -0.013 0.000 0.999 132 A CB -1.772 17.237 19.000 0.014 0.000 1.067 132 A HN 0.974 nan 8.150 nan 0.000 0.815 133 V N 0.906 120.780 119.914 -0.067 0.000 2.439 133 V HA 0.432 4.553 4.120 0.001 0.000 0.271 133 V C -0.029 175.947 176.094 -0.197 0.000 1.040 133 V CA 0.878 63.111 62.300 -0.111 0.000 1.002 133 V CB 0.968 32.668 31.823 -0.204 0.000 1.000 133 V HN 0.480 nan 8.190 nan 0.000 0.477 134 D N 4.968 125.316 120.400 -0.086 0.000 2.936 134 D HA 0.680 5.320 4.640 0.001 0.000 0.238 134 D C -1.002 175.322 176.300 0.040 0.000 1.248 134 D CA -0.157 53.767 54.000 -0.126 0.000 0.903 134 D CB 1.774 42.529 40.800 -0.075 0.000 1.544 134 D HN 0.409 nan 8.370 nan 0.000 0.543 135 F N -0.426 119.464 119.950 -0.100 0.000 2.654 135 F HA 0.663 5.190 4.527 0.001 0.000 0.308 135 F C -1.627 174.170 175.800 -0.006 0.000 1.108 135 F CA -1.043 56.935 58.000 -0.036 0.000 0.957 135 F CB 1.358 40.435 39.000 0.127 0.000 1.309 135 F HN -0.053 nan 8.300 nan 0.000 0.446 136 D N 2.630 123.207 120.400 0.294 0.000 2.256 136 D HA 0.650 5.290 4.640 0.001 0.000 0.246 136 D C -0.655 175.862 176.300 0.362 0.000 1.042 136 D CA -0.049 54.079 54.000 0.212 0.000 0.841 136 D CB 2.386 43.230 40.800 0.073 0.000 1.223 136 D HN 0.628 nan 8.370 nan 0.000 0.470 137 I N 1.528 122.297 120.570 0.331 0.000 2.436 137 I HA 0.337 4.507 4.170 0.001 0.000 0.289 137 I C 0.342 176.585 176.117 0.210 0.000 1.010 137 I CA -0.600 60.894 61.300 0.323 0.000 1.098 137 I CB 1.940 40.114 38.000 0.289 0.000 1.266 137 I HN 0.291 nan 8.210 nan 0.000 0.434 138 T N 2.157 116.844 114.554 0.222 0.000 2.883 138 T HA 0.938 5.289 4.350 0.001 0.000 0.284 138 T C -0.476 174.241 174.700 0.030 0.000 1.041 138 T CA -0.959 61.213 62.100 0.120 0.000 1.007 138 T CB 2.352 71.309 68.868 0.149 0.000 1.220 138 T HN 0.699 nan 8.240 nan 0.000 0.552 139 A N -0.442 122.330 122.820 -0.079 0.000 2.539 139 A HA 0.655 4.976 4.320 0.001 0.000 0.296 139 A C -0.887 176.615 177.584 -0.136 0.000 1.073 139 A CA -0.922 50.966 52.037 -0.248 0.000 0.700 139 A CB 0.261 18.885 19.000 -0.626 0.000 1.296 139 A HN 1.069 nan 8.150 nan 0.000 0.405 140 Y N -1.308 118.986 120.300 -0.009 0.000 4.324 140 Y HA -0.207 4.344 4.550 0.001 0.000 0.224 140 Y C 0.528 176.388 175.900 -0.067 0.000 1.113 140 Y CA 1.279 59.359 58.100 -0.034 0.000 1.887 140 Y CB -1.991 36.459 38.460 -0.016 0.000 1.602 140 Y HN 0.717 nan 8.280 nan 0.000 0.654 141 R N -0.202 120.320 120.500 0.035 0.000 2.534 141 R HA 0.497 4.838 4.340 0.001 0.000 0.301 141 R C 0.946 177.141 176.300 -0.175 0.000 0.961 141 R CA -0.840 55.222 56.100 -0.063 0.000 0.871 141 R CB 1.377 31.627 30.300 -0.084 0.000 1.170 141 R HN 0.122 nan 8.270 nan 0.000 0.446 142 R N 0.926 121.314 120.500 -0.186 0.000 2.254 142 R HA 0.041 4.381 4.340 0.001 0.000 0.195 142 R C 1.002 177.113 176.300 -0.314 0.000 0.957 142 R CA 0.281 56.224 56.100 -0.263 0.000 1.024 142 R CB 0.231 30.392 30.300 -0.233 0.000 0.952 142 R HN 0.484 nan 8.270 nan 0.000 0.484 143 N N 0.426 118.973 118.700 -0.255 0.000 2.166 143 N HA -0.111 4.629 4.740 0.001 0.000 0.186 143 N C 1.721 177.078 175.510 -0.256 0.000 1.019 143 N CA 1.550 54.467 53.050 -0.222 0.000 0.856 143 N CB -0.489 37.966 38.487 -0.053 0.000 0.993 143 N HN 0.277 nan 8.380 nan 0.000 0.426 144 G N 0.619 109.150 108.800 -0.449 0.000 2.402 144 G HA2 -0.162 3.798 3.960 0.001 0.000 0.216 144 G HA3 -0.162 3.798 3.960 0.001 0.000 0.216 144 G C 1.649 176.270 174.900 -0.465 0.000 1.162 144 G CA 0.975 45.714 45.100 -0.601 0.000 0.777 144 G HN 0.324 nan 8.290 nan 0.000 0.539 145 V N -0.183 119.412 119.914 -0.532 0.000 2.515 145 V HA 0.046 4.166 4.120 0.001 0.000 0.250 145 V C 2.450 178.490 176.094 -0.091 0.000 1.058 145 V CA 2.188 64.400 62.300 -0.145 0.000 1.064 145 V CB -0.446 31.341 31.823 -0.060 0.000 0.675 145 V HN 0.330 nan 8.190 nan 0.000 0.461 146 R N 1.424 121.790 120.500 -0.224 0.000 2.075 146 R HA -0.151 4.189 4.340 0.001 0.000 0.232 146 R C 2.216 178.497 176.300 -0.031 0.000 1.126 146 R CA 2.064 57.998 56.100 -0.276 0.000 0.963 146 R CB -0.371 29.518 30.300 -0.685 0.000 0.858 146 R HN 0.891 nan 8.270 nan 0.000 0.435 147 N N -0.873 117.900 118.700 0.121 0.000 2.409 147 N HA -0.046 4.694 4.740 0.001 0.000 0.179 147 N C 1.213 176.909 175.510 0.309 0.000 1.032 147 N CA 1.164 54.474 53.050 0.433 0.000 0.898 147 N CB -0.070 38.727 38.487 0.516 0.000 0.971 147 N HN -0.082 nan 8.380 nan 0.000 0.441 148 S N -0.187 115.638 115.700 0.207 0.000 2.414 148 S HA 0.180 4.651 4.470 0.001 0.000 0.227 148 S C 1.984 176.691 174.600 0.177 0.000 1.022 148 S CA 0.599 58.924 58.200 0.209 0.000 0.958 148 S CB -0.359 62.977 63.200 0.226 0.000 0.797 148 S HN 0.627 nan 8.310 nan 0.000 0.493 149 A N 1.348 124.251 122.820 0.139 0.000 1.969 149 A HA 0.011 4.332 4.320 0.001 0.000 0.218 149 A C 2.052 179.696 177.584 0.101 0.000 1.169 149 A CA 1.018 53.116 52.037 0.102 0.000 0.635 149 A CB -0.560 18.476 19.000 0.060 0.000 0.810 149 A HN 0.418 nan 8.150 nan 0.000 0.445 150 L N -0.120 121.195 121.223 0.153 0.000 2.017 150 L HA -0.086 4.255 4.340 0.001 0.000 0.208 150 L C 2.250 179.225 176.870 0.174 0.000 1.073 150 L CA 1.734 56.656 54.840 0.137 0.000 0.745 150 L CB -0.564 41.659 42.059 0.275 0.000 0.894 150 L HN 0.392 nan 8.230 nan 0.000 0.432 151 L N -0.692 120.696 121.223 0.275 0.000 2.046 151 L HA -0.194 4.146 4.340 0.001 0.000 0.208 151 L C 2.808 179.858 176.870 0.300 0.000 1.077 151 L CA 1.561 56.589 54.840 0.314 0.000 0.747 151 L CB -0.643 41.627 42.059 0.352 0.000 0.896 151 L HN 0.336 nan 8.230 nan 0.000 0.432 152 R N 0.608 121.259 120.500 0.253 0.000 2.073 152 R HA -0.192 4.148 4.340 0.001 0.000 0.234 152 R C 2.344 178.737 176.300 0.155 0.000 1.134 152 R CA 1.607 57.847 56.100 0.234 0.000 0.952 152 R CB -0.295 30.092 30.300 0.146 0.000 0.850 152 R HN 0.323 nan 8.270 nan 0.000 0.433 153 A N -0.112 122.737 122.820 0.048 0.000 1.978 153 A HA -0.185 4.136 4.320 0.001 0.000 0.220 153 A C 1.962 179.486 177.584 -0.100 0.000 1.170 153 A CA 1.224 53.225 52.037 -0.060 0.000 0.636 153 A CB -0.753 18.146 19.000 -0.167 0.000 0.810 153 A HN 0.550 nan 8.150 nan 0.000 0.448 154 Y N -1.971 118.270 120.300 -0.097 0.000 2.200 154 Y HA -0.168 4.382 4.550 0.001 0.000 0.290 154 Y C 2.118 177.861 175.900 -0.261 0.000 1.137 154 Y CA 1.435 59.400 58.100 -0.225 0.000 1.163 154 Y CB -0.269 37.970 38.460 -0.368 0.000 0.988 154 Y HN 0.340 nan 8.280 nan 0.000 0.518 155 F N 0.280 120.372 119.950 0.236 0.000 2.293 155 F HA -0.154 4.374 4.527 0.001 0.000 0.300 155 F C 2.095 177.955 175.800 0.100 0.000 1.086 155 F CA 1.177 59.273 58.000 0.159 0.000 1.375 155 F CB -0.596 38.501 39.000 0.161 0.000 1.045 155 F HN 0.106 nan 8.300 nan 0.000 0.516 156 E N -0.273 120.048 120.200 0.202 0.000 2.204 156 E HA -0.233 4.118 4.350 0.001 0.000 0.195 156 E C 2.050 178.700 176.600 0.083 0.000 0.990 156 E CA 0.973 57.443 56.400 0.117 0.000 0.821 156 E CB -0.221 29.518 29.700 0.067 0.000 0.750 156 E HN 0.560 nan 8.360 nan 0.000 0.477 157 Q N -0.049 119.793 119.800 0.070 0.000 2.167 157 Q HA -0.067 4.274 4.340 0.001 0.000 0.202 157 Q C 0.701 176.747 176.000 0.077 0.000 0.970 157 Q CA 0.632 56.468 55.803 0.055 0.000 0.855 157 Q CB 0.184 28.953 28.738 0.053 0.000 0.911 157 Q HN -0.001 nan 8.270 nan 0.000 0.438 158 N N -0.983 117.788 118.700 0.119 0.000 2.716 158 N HA 0.145 4.886 4.740 0.001 0.000 0.245 158 N C -2.489 173.139 175.510 0.197 0.000 1.495 158 N CA -1.503 51.629 53.050 0.136 0.000 0.759 158 N CB 1.056 39.626 38.487 0.137 0.000 1.261 158 N HN -0.201 nan 8.380 nan 0.000 0.515 159 P HA -0.094 nan 4.420 nan 0.000 0.218 159 P C -1.554 175.812 177.300 0.110 0.000 1.150 159 P CA 1.258 64.440 63.100 0.136 0.000 0.841 159 P CB -0.260 31.485 31.700 0.075 0.000 0.784 160 P HA 0.005 nan 4.420 nan 0.000 0.225 160 P C 0.841 178.278 177.300 0.228 0.000 1.156 160 P CA 0.838 64.071 63.100 0.222 0.000 0.787 160 P CB -0.497 31.340 31.700 0.228 0.000 0.802 161 C N -0.706 118.750 119.300 0.260 0.000 2.422 161 C HA -0.049 4.411 4.460 0.001 0.000 0.286 161 C C 2.504 177.638 174.990 0.240 0.000 1.412 161 C CA 0.623 59.840 59.018 0.333 0.000 1.786 161 C CB -1.668 26.333 27.740 0.434 0.000 1.835 161 C HN 0.279 nan 8.230 nan 0.000 0.533 162 R N -0.804 119.662 120.500 -0.057 0.000 2.152 162 R HA -0.162 4.178 4.340 0.001 0.000 0.232 162 R C 1.942 177.828 176.300 -0.691 0.000 1.117 162 R CA 1.585 57.291 56.100 -0.656 0.000 0.981 162 R CB -0.226 29.604 30.300 -0.784 0.000 0.870 162 R HN 0.670 nan 8.270 nan 0.000 0.451 163 W N 0.459 121.559 121.300 -0.334 0.000 2.363 163 W HA -0.168 4.493 4.660 0.000 0.000 0.296 163 W C 2.021 178.356 176.519 -0.307 0.000 1.212 163 W CA 0.164 57.264 57.345 -0.409 0.000 1.260 163 W CB -0.325 28.956 29.460 -0.298 0.000 1.131 163 W HN 0.110 nan 8.180 nan 0.000 0.530 164 L N 0.117 121.375 121.223 0.058 0.000 2.017 164 L HA -0.179 4.161 4.340 0.001 0.000 0.208 164 L C 2.479 179.304 176.870 -0.076 0.000 1.073 164 L CA 2.501 57.348 54.840 0.010 0.000 0.745 164 L CB -1.522 40.592 42.059 0.092 0.000 0.894 164 L HN -0.080 nan 8.230 nan 0.000 0.432 165 S N -0.888 114.784 115.700 -0.048 0.000 2.356 165 S HA -0.220 4.250 4.470 0.001 0.000 0.223 165 S C 2.012 176.563 174.600 -0.083 0.000 1.032 165 S CA 1.868 60.065 58.200 -0.005 0.000 1.005 165 S CB -0.275 62.927 63.200 0.003 0.000 0.867 165 S HN 0.557 nan 8.310 nan 0.000 0.449 166 M N 0.682 120.088 119.600 -0.323 0.000 2.229 166 M HA -0.040 4.441 4.480 0.001 0.000 0.264 166 M C 2.399 178.706 176.300 0.012 0.000 1.063 166 M CA 1.169 56.285 55.300 -0.307 0.000 1.114 166 M CB -0.351 31.833 32.600 -0.693 0.000 1.387 166 M HN 0.253 nan 8.290 nan 0.000 0.420 167 S N 0.664 116.404 115.700 0.068 0.000 2.355 167 S HA -0.057 4.413 4.470 0.001 0.000 0.222 167 S C 1.856 176.492 174.600 0.060 0.000 1.031 167 S CA 0.966 59.304 58.200 0.230 0.000 0.993 167 S CB -0.187 63.102 63.200 0.149 0.000 0.859 167 S HN 0.306 nan 8.310 nan 0.000 0.453 168 I N 1.870 122.395 120.570 -0.075 0.000 2.179 168 I HA -0.138 4.033 4.170 0.001 0.000 0.242 168 I C 2.436 178.545 176.117 -0.014 0.000 1.088 168 I CA 1.364 62.606 61.300 -0.097 0.000 1.357 168 I CB -1.145 36.707 38.000 -0.247 0.000 1.051 168 I HN 0.290 nan 8.210 nan 0.000 0.409 169 K N 0.858 121.250 120.400 -0.014 0.000 2.020 169 K HA -0.242 4.079 4.320 0.001 0.000 0.212 169 K C 2.334 178.899 176.600 -0.059 0.000 1.050 169 K CA 1.770 58.039 56.287 -0.029 0.000 0.929 169 K CB -0.186 32.353 32.500 0.064 0.000 0.714 169 K HN 0.163 nan 8.250 nan 0.000 0.443 170 R N -0.372 120.131 120.500 0.006 0.000 2.091 170 R HA -0.200 4.141 4.340 0.001 0.000 0.238 170 R C 2.227 178.513 176.300 -0.023 0.000 1.136 170 R CA 1.994 58.083 56.100 -0.018 0.000 0.959 170 R CB -0.529 29.768 30.300 -0.005 0.000 0.856 170 R HN 0.410 nan 8.270 nan 0.000 0.437 171 W N 1.561 122.740 121.300 -0.201 0.000 2.358 171 W HA -0.225 4.436 4.660 0.001 0.000 0.303 171 W C 2.389 178.725 176.519 -0.306 0.000 1.208 171 W CA 2.154 59.365 57.345 -0.224 0.000 1.274 171 W CB -0.596 28.743 29.460 -0.202 0.000 1.138 171 W HN 0.209 nan 8.180 nan 0.000 0.515 172 S N 0.455 115.879 115.700 -0.459 0.000 2.387 172 S HA -0.280 4.190 4.470 0.001 0.000 0.230 172 S C 1.733 175.972 174.600 -0.602 0.000 1.035 172 S CA 1.779 59.435 58.200 -0.907 0.000 1.014 172 S CB -0.633 61.845 63.200 -1.203 0.000 0.836 172 S HN 0.490 nan 8.310 nan 0.000 0.466 173 K N 0.756 120.933 120.400 -0.372 0.000 2.228 173 K HA 0.071 4.392 4.320 0.001 0.000 0.202 173 K C 2.608 179.039 176.600 -0.282 0.000 1.051 173 K CA 1.130 57.262 56.287 -0.259 0.000 0.960 173 K CB -0.131 32.275 32.500 -0.157 0.000 0.743 173 K HN 0.566 nan 8.250 nan 0.000 0.458 174 Q N 0.008 119.617 119.800 -0.319 0.000 2.187 174 Q HA -0.072 4.268 4.340 0.001 0.000 0.199 174 Q C 1.766 177.537 176.000 -0.383 0.000 0.957 174 Q CA 1.645 57.282 55.803 -0.277 0.000 0.857 174 Q CB 0.025 28.648 28.738 -0.192 0.000 0.929 174 Q HN 0.360 nan 8.270 nan 0.000 0.453 175 T N -3.230 110.924 114.554 -0.666 0.000 3.129 175 T HA 0.257 4.608 4.350 0.001 0.000 0.251 175 T C 1.364 175.652 174.700 -0.687 0.000 1.117 175 T CA 0.403 61.993 62.100 -0.850 0.000 1.034 175 T CB 0.391 68.287 68.868 -1.620 0.000 0.968 175 T HN 0.440 nan 8.240 nan 0.000 0.526 176 G N 1.131 109.652 108.800 -0.466 0.000 2.148 176 G HA2 -0.258 3.703 3.960 0.001 0.000 0.254 176 G HA3 -0.258 3.703 3.960 0.001 0.000 0.254 176 G C 0.629 175.377 174.900 -0.253 0.000 0.981 176 G CA 0.420 45.345 45.100 -0.293 0.000 0.670 176 G HN 0.552 nan 8.290 nan 0.000 0.528 177 L N -0.110 120.888 121.223 -0.374 0.000 2.162 177 L HA 0.146 4.487 4.340 0.001 0.000 0.205 177 L C 1.647 178.521 176.870 0.007 0.000 1.086 177 L CA 0.357 55.091 54.840 -0.178 0.000 0.778 177 L CB -0.262 41.642 42.059 -0.257 0.000 0.928 177 L HN 0.331 nan 8.230 nan 0.000 0.446 178 N N 1.120 119.788 118.700 -0.052 0.000 2.454 178 N HA -0.038 4.702 4.740 0.001 0.000 0.260 178 N C 0.890 176.430 175.510 0.050 0.000 1.218 178 N CA 0.592 53.695 53.050 0.088 0.000 0.904 178 N CB 1.678 40.152 38.487 -0.021 0.000 1.065 178 N HN 0.123 nan 8.380 nan 0.000 0.462 179 A N 2.806 125.679 122.820 0.089 0.000 2.186 179 A HA -0.160 4.160 4.320 0.001 0.000 0.219 179 A C 2.030 179.631 177.584 0.028 0.000 1.159 179 A CA 1.730 53.797 52.037 0.049 0.000 0.680 179 A CB -0.501 18.535 19.000 0.060 0.000 0.787 179 A HN 0.793 nan 8.150 nan 0.000 0.467 180 S N -1.249 114.465 115.700 0.023 0.000 2.522 180 S HA 0.161 4.632 4.470 0.001 0.000 0.227 180 S C 0.458 175.046 174.600 -0.020 0.000 0.986 180 S CA 0.451 58.652 58.200 0.002 0.000 0.929 180 S CB -0.448 62.750 63.200 -0.003 0.000 0.769 180 S HN 0.142 nan 8.310 nan 0.000 0.529 181 V N 2.202 122.097 119.914 -0.031 0.000 2.547 181 V HA 0.402 4.523 4.120 0.001 0.000 0.299 181 V C 0.309 176.383 176.094 -0.034 0.000 1.040 181 V CA -1.174 61.097 62.300 -0.048 0.000 0.913 181 V CB 1.487 33.260 31.823 -0.084 0.000 0.992 181 V HN 0.403 nan 8.190 nan 0.000 0.449 182 I N 3.968 124.519 120.570 -0.032 0.000 2.821 182 I HA 0.154 4.325 4.170 0.001 0.000 0.294 182 I C 1.508 177.616 176.117 -0.015 0.000 1.210 182 I CA 1.837 63.126 61.300 -0.020 0.000 1.430 182 I CB 0.028 38.016 38.000 -0.021 0.000 1.356 182 I HN 1.022 nan 8.210 nan 0.000 0.563 183 G N 4.153 112.956 108.800 0.004 0.000 2.199 183 G HA2 -0.200 3.760 3.960 0.001 0.000 0.254 183 G HA3 -0.200 3.760 3.960 0.001 0.000 0.254 183 G C 0.590 175.511 174.900 0.034 0.000 0.982 183 G CA -0.113 45.006 45.100 0.031 0.000 0.632 183 G HN 1.045 nan 8.290 nan 0.000 0.529 184 G N 0.108 108.911 108.800 0.006 0.000 2.441 184 G HA2 0.552 4.513 3.960 0.001 0.000 0.243 184 G HA3 0.552 4.513 3.960 0.001 0.000 0.243 184 G C 1.001 175.912 174.900 0.018 0.000 1.281 184 G CA 1.025 46.128 45.100 0.006 0.000 0.854 184 G HN 1.339 nan 8.290 nan 0.000 0.560 185 S N 1.056 116.768 115.700 0.019 0.000 2.575 185 S HA 0.290 4.761 4.470 0.001 0.000 0.230 185 S C 0.572 175.164 174.600 -0.012 0.000 1.062 185 S CA -0.167 58.029 58.200 -0.006 0.000 0.913 185 S CB 0.288 63.464 63.200 -0.041 0.000 0.837 185 S HN 0.419 nan 8.310 nan 0.000 0.487 186 I N 3.414 123.984 120.570 -0.001 0.000 2.406 186 I HA 0.345 4.516 4.170 0.001 0.000 0.290 186 I C 0.323 176.481 176.117 0.068 0.000 0.999 186 I CA -0.748 60.503 61.300 -0.082 0.000 1.124 186 I CB 2.235 39.960 38.000 -0.458 0.000 1.289 186 I HN 0.164 nan 8.210 nan 0.000 0.441 187 T N 1.133 115.735 114.554 0.079 0.000 2.748 187 T HA 0.103 4.454 4.350 0.001 0.000 0.304 187 T C 1.207 176.077 174.700 0.284 0.000 1.041 187 T CA -0.538 61.669 62.100 0.178 0.000 1.033 187 T CB 1.062 70.049 68.868 0.198 0.000 0.995 187 T HN 0.552 nan 8.240 nan 0.000 0.536 188 S N 0.232 116.112 115.700 0.300 0.000 2.374 188 S HA -0.135 4.336 4.470 0.001 0.000 0.227 188 S C 1.486 176.290 174.600 0.340 0.000 1.037 188 S CA 1.424 59.823 58.200 0.332 0.000 1.024 188 S CB -0.923 62.395 63.200 0.196 0.000 0.861 188 S HN 0.775 nan 8.310 nan 0.000 0.456 189 Y N 2.545 122.935 120.300 0.150 0.000 2.128 189 Y HA -0.145 4.405 4.550 0.001 0.000 0.284 189 Y C 2.388 178.366 175.900 0.130 0.000 1.154 189 Y CA 1.286 59.467 58.100 0.135 0.000 1.149 189 Y CB -1.166 37.368 38.460 0.124 0.000 0.976 189 Y HN 0.178 nan 8.280 nan 0.000 0.505 190 G N -0.631 108.138 108.800 -0.051 0.000 2.440 190 G HA2 -0.299 3.661 3.960 0.001 0.000 0.218 190 G HA3 -0.299 3.661 3.960 0.001 0.000 0.218 190 G C 1.560 176.325 174.900 -0.224 0.000 1.154 190 G CA 1.038 45.986 45.100 -0.253 0.000 0.767 190 G HN 0.435 nan 8.290 nan 0.000 0.552 191 F N 1.080 121.075 119.950 0.076 0.000 2.134 191 F HA -0.009 4.518 4.527 0.001 0.000 0.299 191 F C 2.535 178.439 175.800 0.173 0.000 1.097 191 F CA 1.348 59.428 58.000 0.133 0.000 1.264 191 F CB -0.606 38.478 39.000 0.140 0.000 1.001 191 F HN 0.155 nan 8.300 nan 0.000 0.479 192 N N 0.099 118.981 118.700 0.304 0.000 2.120 192 N HA -0.159 4.581 4.740 0.001 0.000 0.188 192 N C 1.880 177.524 175.510 0.224 0.000 1.024 192 N CA 0.875 54.116 53.050 0.318 0.000 0.852 192 N CB -0.235 38.443 38.487 0.318 0.000 1.003 192 N HN 0.194 nan 8.380 nan 0.000 0.424 193 L N 0.349 121.596 121.223 0.040 0.000 2.083 193 L HA -0.149 4.191 4.340 0.001 0.000 0.209 193 L C 2.273 179.227 176.870 0.140 0.000 1.083 193 L CA 1.017 55.851 54.840 -0.010 0.000 0.752 193 L CB -0.317 41.613 42.059 -0.215 0.000 0.899 193 L HN 0.296 nan 8.230 nan 0.000 0.433 194 M N -1.073 118.633 119.600 0.177 0.000 2.117 194 M HA -0.188 4.293 4.480 0.001 0.000 0.262 194 M C 2.316 179.030 176.300 0.689 0.000 1.065 194 M CA 1.414 56.924 55.300 0.351 0.000 1.114 194 M CB -0.327 32.328 32.600 0.091 0.000 1.361 194 M HN 0.059 nan 8.290 nan 0.000 0.408 195 V N -0.313 119.977 119.914 0.627 0.000 2.261 195 V HA -0.229 3.892 4.120 0.001 0.000 0.246 195 V C 2.307 178.656 176.094 0.425 0.000 1.047 195 V CA 1.672 64.358 62.300 0.644 0.000 1.015 195 V CB -0.576 31.530 31.823 0.472 0.000 0.642 195 V HN 0.271 nan 8.190 nan 0.000 0.446 196 V N -0.922 119.111 119.914 0.198 0.000 2.343 196 V HA -0.300 3.821 4.120 0.001 0.000 0.247 196 V C 2.218 178.249 176.094 -0.104 0.000 1.051 196 V CA 2.470 64.695 62.300 -0.125 0.000 1.036 196 V CB -0.812 30.795 31.823 -0.360 0.000 0.654 196 V HN 0.675 nan 8.190 nan 0.000 0.451 197 Y N 0.251 120.533 120.300 -0.030 0.000 2.128 197 Y HA -0.349 4.202 4.550 0.001 0.000 0.284 197 Y C 2.478 178.311 175.900 -0.112 0.000 1.154 197 Y CA 2.118 60.202 58.100 -0.027 0.000 1.149 197 Y CB -0.650 37.864 38.460 0.091 0.000 0.976 197 Y HN 0.410 nan 8.280 nan 0.000 0.505 198 Y N 0.241 120.445 120.300 -0.160 0.000 2.114 198 Y HA -0.260 4.291 4.550 0.001 0.000 0.284 198 Y C 2.067 177.655 175.900 -0.521 0.000 1.143 198 Y CA 2.058 59.796 58.100 -0.603 0.000 1.135 198 Y CB -0.837 37.521 38.460 -0.170 0.000 0.980 198 Y HN 0.168 nan 8.280 nan 0.000 0.499 199 L N -0.617 120.309 121.223 -0.495 0.000 2.079 199 L HA -0.241 4.099 4.340 0.001 0.000 0.210 199 L C 2.365 178.963 176.870 -0.453 0.000 1.081 199 L CA 0.749 55.273 54.840 -0.526 0.000 0.752 199 L CB -0.647 41.318 42.059 -0.157 0.000 0.896 199 L HN 0.313 nan 8.230 nan 0.000 0.433 200 L N -0.590 120.383 121.223 -0.416 0.000 2.027 200 L HA -0.169 4.172 4.340 0.001 0.000 0.206 200 L C 2.695 179.338 176.870 -0.378 0.000 1.074 200 L CA 1.663 56.318 54.840 -0.308 0.000 0.745 200 L CB -1.075 40.829 42.059 -0.257 0.000 0.898 200 L HN 0.287 nan 8.230 nan 0.000 0.433 201 Q N -0.392 119.037 119.800 -0.618 0.000 2.170 201 Q HA -0.124 4.217 4.340 0.001 0.000 0.203 201 Q C 1.829 177.582 176.000 -0.412 0.000 0.976 201 Q CA 0.961 56.443 55.803 -0.534 0.000 0.858 201 Q CB -0.343 27.970 28.738 -0.709 0.000 0.907 201 Q HN 0.376 nan 8.270 nan 0.000 0.433 202 R N 0.839 121.005 120.500 -0.558 0.000 2.335 202 R HA 0.080 4.421 4.340 0.001 0.000 0.223 202 R C 0.145 176.415 176.300 -0.050 0.000 0.940 202 R CA -0.147 55.738 56.100 -0.358 0.000 1.086 202 R CB -0.900 28.982 30.300 -0.698 0.000 1.073 202 R HN 0.461 nan 8.270 nan 0.000 0.504 203 N N 0.942 119.589 118.700 -0.088 0.000 2.721 203 N HA -0.241 4.500 4.740 0.001 0.000 0.249 203 N C -0.255 175.301 175.510 0.076 0.000 1.072 203 N CA 0.103 53.150 53.050 -0.005 0.000 0.710 203 N CB -0.448 38.035 38.487 -0.006 0.000 0.993 203 N HN 0.332 nan 8.380 nan 0.000 0.547 204 H N -0.501 118.481 119.070 -0.147 0.000 2.539 204 H HA 0.408 4.965 4.556 0.001 0.000 0.269 204 H C 0.162 175.461 175.328 -0.049 0.000 0.980 204 H CA 0.765 56.758 56.048 -0.091 0.000 1.152 204 H CB 0.443 30.138 29.762 -0.112 0.000 1.407 204 H HN 0.235 nan 8.280 nan 0.000 0.564 205 L N -0.089 121.170 121.223 0.060 0.000 2.424 205 L HA 0.346 4.686 4.340 0.001 0.000 0.258 205 L C -0.555 176.380 176.870 0.107 0.000 0.995 205 L CA -0.958 53.931 54.840 0.082 0.000 0.821 205 L CB 2.947 45.037 42.059 0.052 0.000 1.383 205 L HN -0.005 nan 8.230 nan 0.000 0.410 206 Q N 1.232 121.119 119.800 0.144 0.000 2.245 206 Q HA 0.361 4.702 4.340 0.001 0.000 0.256 206 Q C -1.072 175.078 176.000 0.251 0.000 0.942 206 Q CA -0.735 55.156 55.803 0.146 0.000 0.896 206 Q CB 1.789 30.573 28.738 0.077 0.000 1.272 206 Q HN 0.470 nan 8.270 nan 0.000 0.442 207 F N 3.626 123.651 119.950 0.124 0.000 2.607 207 F HA 0.175 4.703 4.527 0.001 0.000 0.374 207 F C -0.950 174.892 175.800 0.070 0.000 1.104 207 F CA 0.215 58.321 58.000 0.176 0.000 1.296 207 F CB 0.636 39.692 39.000 0.094 0.000 1.085 207 F HN 0.263 nan 8.300 nan 0.000 0.584 208 V N 7.986 127.348 119.914 -0.920 0.000 2.349 208 V HA 0.282 4.403 4.120 0.001 0.000 0.284 208 V C -2.246 173.181 176.094 -1.111 0.000 1.014 208 V CA -1.935 59.847 62.300 -0.864 0.000 0.826 208 V CB 1.247 32.488 31.823 -0.969 0.000 1.009 208 V HN 0.640 nan 8.190 nan 0.000 0.431 209 P HA 0.163 nan 4.420 nan 0.000 0.267 209 P C -2.113 175.083 177.300 -0.172 0.000 1.209 209 P CA -1.063 61.882 63.100 -0.257 0.000 0.763 209 P CB 0.415 32.153 31.700 0.065 0.000 0.816 210 P HA -0.207 nan 4.420 nan 0.000 0.217 210 P C 1.322 178.746 177.300 0.208 0.000 1.148 210 P CA 1.624 64.720 63.100 -0.007 0.000 0.828 210 P CB -0.215 31.317 31.700 -0.280 0.000 0.783 211 S N -1.734 114.051 115.700 0.141 0.000 2.507 211 S HA -0.108 4.363 4.470 0.001 0.000 0.235 211 S C 1.723 176.375 174.600 0.088 0.000 0.988 211 S CA 1.478 59.770 58.200 0.153 0.000 0.944 211 S CB -1.806 61.458 63.200 0.107 0.000 0.762 211 S HN 0.282 nan 8.310 nan 0.000 0.526 212 T N -0.225 114.357 114.554 0.045 0.000 3.085 212 T HA 0.266 4.617 4.350 0.001 0.000 0.263 212 T C 0.693 175.396 174.700 0.005 0.000 1.127 212 T CA -0.182 61.922 62.100 0.007 0.000 1.103 212 T CB -0.535 68.313 68.868 -0.033 0.000 0.921 212 T HN 0.263 nan 8.240 nan 0.000 0.510 213 I N 3.108 123.702 120.570 0.039 0.000 2.416 213 I HA 0.387 4.558 4.170 0.001 0.000 0.288 213 I C -0.243 175.855 176.117 -0.031 0.000 1.051 213 I CA -0.671 60.636 61.300 0.011 0.000 1.375 213 I CB 0.584 38.617 38.000 0.055 0.000 1.407 213 I HN 0.225 nan 8.210 nan 0.000 0.516 214 D N 6.003 126.379 120.400 -0.039 0.000 2.481 214 D HA 0.235 4.876 4.640 0.001 0.000 0.246 214 D C 0.711 176.975 176.300 -0.059 0.000 1.109 214 D CA -0.545 53.424 54.000 -0.052 0.000 0.845 214 D CB 1.924 42.708 40.800 -0.027 0.000 1.160 214 D HN 0.198 nan 8.370 nan 0.000 0.534 215 V N 3.068 122.919 119.914 -0.105 0.000 2.594 215 V HA -0.195 3.926 4.120 0.001 0.000 0.253 215 V C 2.278 178.329 176.094 -0.072 0.000 1.069 215 V CA 2.169 64.392 62.300 -0.127 0.000 1.082 215 V CB -0.655 31.029 31.823 -0.232 0.000 0.680 215 V HN 0.739 nan 8.190 nan 0.000 0.469 216 S N -0.090 115.580 115.700 -0.050 0.000 2.547 216 S HA -0.094 4.376 4.470 0.001 0.000 0.235 216 S C 1.747 176.367 174.600 0.033 0.000 0.980 216 S CA 0.896 59.094 58.200 -0.003 0.000 0.941 216 S CB -0.283 62.911 63.200 -0.010 0.000 0.763 216 S HN 0.642 nan 8.310 nan 0.000 0.532 217 R N 0.593 121.110 120.500 0.027 0.000 2.476 217 R HA 0.297 4.637 4.340 0.001 0.000 0.276 217 R C 0.106 176.440 176.300 0.058 0.000 0.941 217 R CA 0.146 56.268 56.100 0.037 0.000 1.088 217 R CB 1.237 31.546 30.300 0.015 0.000 1.216 217 R HN 0.493 nan 8.270 nan 0.000 0.533 218 V N -0.938 119.031 119.914 0.092 0.000 2.863 218 V HA 0.384 4.505 4.120 0.001 0.000 0.307 218 V C -0.025 176.171 176.094 0.170 0.000 1.061 218 V CA -0.967 61.404 62.300 0.118 0.000 1.024 218 V CB 1.825 33.724 31.823 0.127 0.000 1.049 218 V HN -0.087 nan 8.190 nan 0.000 0.471 219 E N 3.640 123.899 120.200 0.098 0.000 2.354 219 E HA 0.367 4.718 4.350 0.001 0.000 0.269 219 E C -1.962 174.621 176.600 -0.027 0.000 1.036 219 E CA -1.866 54.549 56.400 0.024 0.000 0.876 219 E CB 1.592 31.282 29.700 -0.017 0.000 1.009 219 E HN 0.591 nan 8.360 nan 0.000 0.416 220 P HA -0.086 nan 4.420 nan 0.000 0.216 220 P C -0.493 176.672 177.300 -0.225 0.000 1.150 220 P CA 0.824 63.547 63.100 -0.627 0.000 0.837 220 P CB 0.274 31.581 31.700 -0.654 0.000 0.786 221 L N -0.984 120.084 121.223 -0.257 0.000 2.492 221 L HA 0.505 4.845 4.340 0.001 0.000 0.258 221 L C -2.811 173.983 176.870 -0.126 0.000 1.028 221 L CA -2.524 52.181 54.840 -0.225 0.000 0.900 221 L CB 1.211 42.981 42.059 -0.482 0.000 1.191 221 L HN -0.248 nan 8.230 nan 0.000 0.459 222 P HA 0.289 nan 4.420 nan 0.000 0.272 222 P C -2.510 174.783 177.300 -0.012 0.000 1.230 222 P CA -0.780 62.310 63.100 -0.016 0.000 0.788 222 P CB -0.119 31.594 31.700 0.021 0.000 0.949 223 P HA -0.005 nan 4.420 nan 0.000 0.272 223 P C -0.188 177.148 177.300 0.060 0.000 1.230 223 P CA 0.117 63.233 63.100 0.026 0.000 0.788 223 P CB 0.387 32.100 31.700 0.021 0.000 0.949 224 H N 1.863 120.927 119.070 -0.011 0.000 2.852 224 H HA 0.130 4.686 4.556 0.001 0.000 0.362 224 H C -0.744 174.589 175.328 0.009 0.000 1.122 224 H CA 0.259 56.307 56.048 0.002 0.000 1.419 224 H CB 0.355 30.112 29.762 -0.008 0.000 1.401 224 H HN 0.290 nan 8.280 nan 0.000 0.609 225 L N 7.454 128.376 121.223 -0.501 0.000 2.401 225 L HA 0.242 4.583 4.340 0.001 0.000 0.263 225 L C -2.162 174.415 176.870 -0.489 0.000 1.004 225 L CA -2.051 52.609 54.840 -0.300 0.000 0.881 225 L CB 1.885 43.858 42.059 -0.143 0.000 1.219 225 L HN 0.560 nan 8.230 nan 0.000 0.441 226 P HA -0.097 nan 4.420 nan 0.000 0.261 226 P C -0.678 176.558 177.300 -0.107 0.000 1.173 226 P CA 0.232 63.250 63.100 -0.136 0.000 0.760 226 P CB 1.234 32.976 31.700 0.069 0.000 0.783 227 L N 3.763 124.940 121.223 -0.076 0.000 2.265 227 L HA 0.235 4.576 4.340 0.001 0.000 0.289 227 L C 0.585 177.523 176.870 0.114 0.000 1.033 227 L CA -0.507 54.289 54.840 -0.074 0.000 0.814 227 L CB 0.892 42.817 42.059 -0.223 0.000 1.203 227 L HN 0.338 nan 8.230 nan 0.000 0.423 228 E N 4.153 124.466 120.200 0.188 0.000 2.197 228 E HA 0.206 4.556 4.350 0.001 0.000 0.281 228 E C -0.484 176.339 176.600 0.372 0.000 0.995 228 E CA -0.492 56.039 56.400 0.218 0.000 0.808 228 E CB 1.645 31.431 29.700 0.142 0.000 1.093 228 E HN 0.546 nan 8.360 nan 0.000 0.394 229 E N 2.728 123.057 120.200 0.216 0.000 2.459 229 E HA -0.007 4.343 4.350 0.001 0.000 0.264 229 E C -2.150 174.382 176.600 -0.113 0.000 1.055 229 E CA -1.079 55.319 56.400 -0.004 0.000 0.957 229 E CB 0.174 29.840 29.700 -0.057 0.000 0.952 229 E HN 0.069 nan 8.360 nan 0.000 0.448 230 P HA 0.048 nan 4.420 nan 0.000 0.275 230 P C -0.888 176.322 177.300 -0.150 0.000 1.276 230 P CA 0.146 63.090 63.100 -0.262 0.000 0.782 230 P CB 0.958 32.407 31.700 -0.418 0.000 0.851 231 A N 3.234 126.016 122.820 -0.063 0.000 2.370 231 A HA 0.045 4.366 4.320 0.001 0.000 0.238 231 A C 0.661 178.227 177.584 -0.031 0.000 1.289 231 A CA 0.149 52.162 52.037 -0.040 0.000 0.885 231 A CB -0.547 18.446 19.000 -0.011 0.000 0.961 231 A HN 0.481 nan 8.150 nan 0.000 0.499 232 D N -1.724 118.653 120.400 -0.038 0.000 2.593 232 D HA 0.174 4.815 4.640 0.001 0.000 0.241 232 D C 0.363 176.642 176.300 -0.035 0.000 1.257 232 D CA 0.020 54.005 54.000 -0.025 0.000 0.828 232 D CB 0.026 40.819 40.800 -0.013 0.000 1.049 232 D HN 0.140 nan 8.370 nan 0.000 0.490 233 E N 0.236 120.404 120.200 -0.053 0.000 3.370 233 E HA -0.209 4.141 4.350 0.001 0.000 0.291 233 E C 1.124 177.681 176.600 -0.071 0.000 0.916 233 E CA 1.487 57.852 56.400 -0.059 0.000 0.981 233 E CB -1.547 28.131 29.700 -0.037 0.000 1.498 233 E HN 0.812 nan 8.360 nan 0.000 0.452 234 G N -1.561 107.187 108.800 -0.087 0.000 2.144 234 G HA2 -0.328 3.632 3.960 0.001 0.000 0.218 234 G HA3 -0.328 3.632 3.960 0.001 0.000 0.218 234 G C 0.709 175.584 174.900 -0.042 0.000 0.988 234 G CA 0.433 45.477 45.100 -0.093 0.000 0.659 234 G HN 0.595 nan 8.290 nan 0.000 0.522 235 L N 1.047 122.257 121.223 -0.023 0.000 2.083 235 L HA 0.154 4.494 4.340 0.001 0.000 0.209 235 L C 2.402 179.286 176.870 0.023 0.000 1.083 235 L CA 3.096 57.937 54.840 0.001 0.000 0.752 235 L CB -0.302 41.760 42.059 0.004 0.000 0.899 235 L HN 0.506 nan 8.230 nan 0.000 0.433 236 E N -0.594 119.624 120.200 0.030 0.000 2.031 236 E HA -0.236 4.115 4.350 0.001 0.000 0.193 236 E C 2.298 178.948 176.600 0.083 0.000 0.994 236 E CA 1.402 57.843 56.400 0.069 0.000 0.800 236 E CB -0.245 29.502 29.700 0.079 0.000 0.752 236 E HN 0.560 nan 8.360 nan 0.000 0.447 237 L N 0.392 121.646 121.223 0.052 0.000 1.971 237 L HA -0.186 4.155 4.340 0.001 0.000 0.215 237 L C 2.529 179.424 176.870 0.042 0.000 1.072 237 L CA 1.961 56.832 54.840 0.051 0.000 0.758 237 L CB -0.966 41.092 42.059 -0.002 0.000 0.889 237 L HN 0.341 nan 8.230 nan 0.000 0.433 238 G N -1.408 107.405 108.800 0.022 0.000 2.469 238 G HA2 -0.298 3.662 3.960 0.001 0.000 0.219 238 G HA3 -0.298 3.662 3.960 0.001 0.000 0.219 238 G C 1.440 176.363 174.900 0.038 0.000 1.150 238 G CA 1.360 46.470 45.100 0.018 0.000 0.763 238 G HN 0.395 nan 8.290 nan 0.000 0.561 239 T N 0.664 115.252 114.554 0.056 0.000 2.746 239 T HA -0.112 4.238 4.350 0.001 0.000 0.267 239 T C 2.450 177.217 174.700 0.113 0.000 1.039 239 T CA 1.582 63.729 62.100 0.079 0.000 1.142 239 T CB -0.201 68.720 68.868 0.088 0.000 0.866 239 T HN 0.391 nan 8.240 nan 0.000 0.444 240 Q N 0.168 120.045 119.800 0.129 0.000 2.046 240 Q HA -0.048 4.293 4.340 0.001 0.000 0.200 240 Q C 2.608 178.666 176.000 0.098 0.000 0.975 240 Q CA 1.029 56.939 55.803 0.179 0.000 0.836 240 Q CB -0.402 28.458 28.738 0.203 0.000 0.896 240 Q HN 0.307 nan 8.270 nan 0.000 0.428 241 V N 1.372 121.306 119.914 0.034 0.000 2.233 241 V HA -0.305 3.816 4.120 0.001 0.000 0.247 241 V C 2.266 178.389 176.094 0.048 0.000 1.050 241 V CA 1.791 64.074 62.300 -0.029 0.000 1.010 241 V CB -0.598 31.184 31.823 -0.068 0.000 0.637 241 V HN 0.372 nan 8.190 nan 0.000 0.444 242 L N -0.126 121.131 121.223 0.056 0.000 2.043 242 L HA -0.250 4.091 4.340 0.001 0.000 0.212 242 L C 2.357 179.317 176.870 0.150 0.000 1.075 242 L CA 2.173 57.066 54.840 0.090 0.000 0.752 242 L CB -0.657 41.443 42.059 0.068 0.000 0.891 242 L HN 0.441 nan 8.230 nan 0.000 0.432 243 D N -0.448 120.041 120.400 0.149 0.000 2.144 243 D HA -0.229 4.412 4.640 0.001 0.000 0.200 243 D C 1.958 178.338 176.300 0.134 0.000 0.978 243 D CA 0.821 54.955 54.000 0.223 0.000 0.833 243 D CB 0.009 40.985 40.800 0.294 0.000 0.961 243 D HN 0.233 nan 8.370 nan 0.000 0.470 244 F N 0.773 120.480 119.950 -0.404 0.000 2.102 244 F HA -0.073 4.455 4.527 0.001 0.000 0.298 244 F C 1.863 177.629 175.800 -0.057 0.000 1.105 244 F CA 1.259 58.796 58.000 -0.773 0.000 1.239 244 F CB -0.367 38.190 39.000 -0.738 0.000 0.991 244 F HN -0.040 nan 8.300 nan 0.000 0.474 245 L N -0.197 121.186 121.223 0.266 0.000 2.012 245 L HA -0.282 4.059 4.340 0.001 0.000 0.210 245 L C 2.816 179.783 176.870 0.162 0.000 1.073 245 L CA 1.886 56.853 54.840 0.211 0.000 0.748 245 L CB -1.244 40.913 42.059 0.164 0.000 0.891 245 L HN 0.361 nan 8.230 nan 0.000 0.431 246 H N -0.191 118.963 119.070 0.140 0.000 2.353 246 H HA -0.257 4.300 4.556 0.001 0.000 0.300 246 H C 2.249 177.676 175.328 0.165 0.000 1.090 246 H CA 2.029 58.208 56.048 0.217 0.000 1.327 246 H CB -0.125 29.774 29.762 0.228 0.000 1.383 246 H HN 0.307 nan 8.280 nan 0.000 0.508 247 F N 0.707 120.620 119.950 -0.062 0.000 2.126 247 F HA -0.210 4.318 4.527 0.001 0.000 0.299 247 F C 1.894 177.499 175.800 -0.325 0.000 1.096 247 F CA 1.450 59.327 58.000 -0.204 0.000 1.255 247 F CB -0.639 38.246 39.000 -0.192 0.000 0.997 247 F HN 0.038 nan 8.300 nan 0.000 0.479 248 F N 0.060 119.983 119.950 -0.045 0.000 2.367 248 F HA -0.021 4.506 4.527 0.001 0.000 0.298 248 F C 1.948 177.753 175.800 0.008 0.000 1.094 248 F CA 0.940 58.940 58.000 0.001 0.000 1.409 248 F CB -0.577 38.414 39.000 -0.015 0.000 1.064 248 F HN -0.040 nan 8.300 nan 0.000 0.528 249 L N -1.570 119.606 121.223 -0.078 0.000 2.202 249 L HA -0.061 4.280 4.340 0.001 0.000 0.205 249 L C 1.879 178.367 176.870 -0.637 0.000 1.083 249 L CA 0.904 55.521 54.840 -0.371 0.000 0.790 249 L CB -0.311 41.342 42.059 -0.676 0.000 0.942 249 L HN 0.187 nan 8.230 nan 0.000 0.452 250 H N -1.542 117.375 119.070 -0.255 0.000 3.046 250 H HA 0.216 4.773 4.556 0.001 0.000 0.262 250 H C 1.056 176.185 175.328 -0.331 0.000 1.044 250 H CA 0.287 56.152 56.048 -0.306 0.000 1.209 250 H CB 0.861 30.386 29.762 -0.394 0.000 1.507 250 H HN 0.396 nan 8.280 nan 0.000 0.507 251 E N 0.442 120.397 120.200 -0.408 0.000 2.290 251 E HA 0.035 4.385 4.350 0.001 0.000 0.199 251 E C 0.003 176.288 176.600 -0.525 0.000 0.912 251 E CA -0.304 55.835 56.400 -0.434 0.000 0.924 251 E CB 0.500 29.921 29.700 -0.465 0.000 0.901 251 E HN -0.011 nan 8.360 nan 0.000 0.487 252 F N 3.235 122.625 119.950 -0.933 0.000 2.538 252 F HA 0.039 4.567 4.527 0.001 0.000 0.371 252 F C 0.124 175.760 175.800 -0.274 0.000 1.087 252 F CA -0.525 57.118 58.000 -0.596 0.000 1.250 252 F CB 0.618 39.357 39.000 -0.436 0.000 1.110 252 F HN -0.220 nan 8.300 nan 0.000 0.570 253 D N 4.006 123.902 120.400 -0.839 0.000 2.518 253 D HA 0.077 4.718 4.640 0.001 0.000 0.230 253 D C 1.118 176.850 176.300 -0.946 0.000 1.138 253 D CA 0.218 53.843 54.000 -0.625 0.000 0.964 253 D CB 0.532 41.102 40.800 -0.384 0.000 1.011 253 D HN 0.578 nan 8.370 nan 0.000 0.517 254 S N 2.210 117.403 115.700 -0.846 0.000 2.440 254 S HA -0.201 4.270 4.470 0.001 0.000 0.240 254 S C 1.091 175.517 174.600 -0.291 0.000 1.014 254 S CA 0.891 58.721 58.200 -0.617 0.000 0.980 254 S CB 0.035 63.255 63.200 0.033 0.000 0.775 254 S HN 0.308 nan 8.310 nan 0.000 0.499 255 D N 1.136 121.406 120.400 -0.217 0.000 2.323 255 D HA 0.149 4.790 4.640 0.001 0.000 0.209 255 D C 1.743 177.965 176.300 -0.130 0.000 0.973 255 D CA 0.806 54.741 54.000 -0.107 0.000 0.874 255 D CB 0.050 40.810 40.800 -0.067 0.000 0.930 255 D HN 0.570 nan 8.370 nan 0.000 0.521 256 K N -0.553 119.711 120.400 -0.226 0.000 2.474 256 K HA 0.180 4.501 4.320 0.001 0.000 0.204 256 K C 0.461 176.938 176.600 -0.206 0.000 1.220 256 K CA 0.011 56.191 56.287 -0.179 0.000 0.966 256 K CB 1.272 33.676 32.500 -0.159 0.000 1.049 256 K HN 0.097 nan 8.250 nan 0.000 0.554 257 Q N 0.983 120.571 119.800 -0.354 0.000 2.297 257 Q HA 0.486 4.826 4.340 0.001 0.000 0.269 257 Q C -0.827 175.094 176.000 -0.131 0.000 1.051 257 Q CA -0.895 54.742 55.803 -0.277 0.000 0.869 257 Q CB 2.850 31.381 28.738 -0.345 0.000 1.346 257 Q HN -0.191 nan 8.270 nan 0.000 0.457 258 V N 1.658 121.573 119.914 0.002 0.000 2.495 258 V HA 0.349 4.470 4.120 0.001 0.000 0.298 258 V C -0.364 175.659 176.094 -0.118 0.000 1.031 258 V CA -0.780 61.535 62.300 0.025 0.000 0.871 258 V CB 1.608 33.386 31.823 -0.075 0.000 0.988 258 V HN 0.624 nan 8.190 nan 0.000 0.432 259 I N 4.051 124.439 120.570 -0.304 0.000 2.505 259 I HA 0.298 4.468 4.170 0.001 0.000 0.287 259 I C 0.526 176.369 176.117 -0.457 0.000 1.104 259 I CA 1.135 61.911 61.300 -0.874 0.000 1.387 259 I CB 0.879 38.478 38.000 -0.668 0.000 1.404 259 I HN 0.682 nan 8.210 nan 0.000 0.528 260 S N 6.501 121.971 115.700 -0.384 0.000 2.548 260 S HA 0.555 5.026 4.470 0.001 0.000 0.276 260 S C 0.102 174.809 174.600 0.178 0.000 1.129 260 S CA -0.743 57.434 58.200 -0.039 0.000 0.931 260 S CB 1.073 64.245 63.200 -0.047 0.000 1.068 260 S HN 0.550 nan 8.310 nan 0.000 0.480 261 L N 3.996 125.314 121.223 0.160 0.000 2.728 261 L HA 0.331 4.672 4.340 0.001 0.000 0.238 261 L C 1.069 178.156 176.870 0.362 0.000 1.143 261 L CA -0.023 54.987 54.840 0.284 0.000 0.937 261 L CB -0.421 41.747 42.059 0.181 0.000 1.225 261 L HN 0.557 nan 8.230 nan 0.000 0.507 262 N N 0.623 119.443 118.700 0.199 0.000 2.494 262 N HA 0.037 4.778 4.740 0.001 0.000 0.182 262 N C -0.011 175.653 175.510 0.256 0.000 1.076 262 N CA 0.614 53.771 53.050 0.178 0.000 0.908 262 N CB 0.280 38.786 38.487 0.032 0.000 0.967 262 N HN 0.248 nan 8.380 nan 0.000 0.449 263 R N -0.669 119.897 120.500 0.110 0.000 2.629 263 R HA 0.305 4.646 4.340 0.001 0.000 0.266 263 R C -2.799 173.151 176.300 -0.583 0.000 1.051 263 R CA -1.525 54.393 56.100 -0.303 0.000 0.895 263 R CB 2.173 32.374 30.300 -0.165 0.000 1.246 263 R HN -0.063 nan 8.270 nan 0.000 0.459 264 P HA 0.248 nan 4.420 nan 0.000 0.277 264 P C 0.186 177.320 177.300 -0.278 0.000 1.240 264 P CA 0.394 63.087 63.100 -0.679 0.000 0.798 264 P CB 1.153 32.420 31.700 -0.721 0.000 0.979 265 G N 1.763 110.476 108.800 -0.146 0.000 2.568 265 G HA2 -0.164 3.796 3.960 0.001 0.000 0.222 265 G HA3 -0.164 3.796 3.960 0.001 0.000 0.222 265 G C -0.823 174.101 174.900 0.041 0.000 1.321 265 G CA -0.620 44.441 45.100 -0.065 0.000 0.893 265 G HN 0.534 nan 8.290 nan 0.000 0.569 266 I N 1.297 121.892 120.570 0.041 0.000 2.396 266 I HA 0.495 4.665 4.170 0.001 0.000 0.292 266 I C 0.878 177.010 176.117 0.025 0.000 0.999 266 I CA -0.018 61.335 61.300 0.088 0.000 1.310 266 I CB 0.833 38.867 38.000 0.057 0.000 1.404 266 I HN 0.512 nan 8.210 nan 0.000 0.496 267 T N 4.823 119.394 114.554 0.028 0.000 2.823 267 T HA 0.499 4.850 4.350 0.001 0.000 0.279 267 T C 0.306 174.954 174.700 -0.087 0.000 0.998 267 T CA -0.521 61.543 62.100 -0.060 0.000 0.994 267 T CB 1.559 70.369 68.868 -0.097 0.000 0.960 267 T HN 0.760 nan 8.240 nan 0.000 0.448 268 T N 0.222 114.703 114.554 -0.121 0.000 2.945 268 T HA 0.467 4.818 4.350 0.001 0.000 0.286 268 T C 1.163 175.766 174.700 -0.161 0.000 1.025 268 T CA -0.994 61.032 62.100 -0.123 0.000 1.039 268 T CB 1.508 70.314 68.868 -0.103 0.000 1.068 268 T HN 0.443 nan 8.240 nan 0.000 0.497 269 K N 0.337 120.666 120.400 -0.118 0.000 2.097 269 K HA -0.108 4.213 4.320 0.001 0.000 0.205 269 K C 2.106 178.633 176.600 -0.122 0.000 1.050 269 K CA 1.353 57.586 56.287 -0.090 0.000 0.938 269 K CB -0.153 32.341 32.500 -0.011 0.000 0.718 269 K HN 0.711 nan 8.250 nan 0.000 0.442 270 E N 1.704 121.844 120.200 -0.099 0.000 2.058 270 E HA -0.208 4.143 4.350 0.001 0.000 0.194 270 E C 1.784 178.314 176.600 -0.117 0.000 0.997 270 E CA 1.731 58.079 56.400 -0.087 0.000 0.801 270 E CB 0.046 29.706 29.700 -0.068 0.000 0.746 270 E HN 0.399 nan 8.360 nan 0.000 0.450 271 E N -0.069 120.046 120.200 -0.143 0.000 2.338 271 E HA -0.156 4.195 4.350 0.001 0.000 0.197 271 E C 1.724 178.193 176.600 -0.219 0.000 1.007 271 E CA 0.746 57.054 56.400 -0.154 0.000 0.849 271 E CB -0.155 29.461 29.700 -0.141 0.000 0.774 271 E HN 0.342 nan 8.360 nan 0.000 0.506 272 L N 0.632 121.655 121.223 -0.332 0.000 2.585 272 L HA 0.079 4.419 4.340 0.001 0.000 0.226 272 L C 0.036 176.705 176.870 -0.334 0.000 1.113 272 L CA -0.038 54.488 54.840 -0.524 0.000 0.876 272 L CB 0.033 41.388 42.059 -1.173 0.000 1.072 272 L HN 0.006 nan 8.230 nan 0.000 0.468 273 D N -0.701 119.597 120.400 -0.170 0.000 2.800 273 D HA -0.197 4.443 4.640 0.001 0.000 0.232 273 D C -0.648 175.669 176.300 0.028 0.000 1.137 273 D CA 0.562 54.536 54.000 -0.044 0.000 0.718 273 D CB -0.882 39.914 40.800 -0.007 0.000 1.084 273 D HN 0.214 nan 8.370 nan 0.000 0.432 274 W N 1.440 122.478 121.300 -0.436 0.000 1.714 274 W HA 0.328 4.988 4.660 0.001 0.000 0.363 274 W C 0.948 177.137 176.519 -0.551 0.000 0.724 274 W CA -0.525 56.226 57.345 -0.990 0.000 1.804 274 W CB -0.554 28.413 29.460 -0.820 0.000 1.900 274 W HN -0.032 nan 8.180 nan 0.000 0.296 275 T N -3.159 111.333 114.554 -0.103 0.000 2.927 275 T HA 0.340 4.691 4.350 0.001 0.000 0.286 275 T C 1.269 176.068 174.700 0.165 0.000 1.040 275 T CA -0.801 61.332 62.100 0.055 0.000 1.010 275 T CB 2.508 71.407 68.868 0.052 0.000 1.177 275 T HN 0.140 nan 8.240 nan 0.000 0.546 276 K N 0.159 120.640 120.400 0.134 0.000 2.063 276 K HA -0.159 4.162 4.320 0.001 0.000 0.208 276 K C 2.409 179.083 176.600 0.123 0.000 1.048 276 K CA 1.719 58.081 56.287 0.125 0.000 0.928 276 K CB -0.569 31.978 32.500 0.078 0.000 0.713 276 K HN 0.593 nan 8.250 nan 0.000 0.442 277 S N 0.194 115.972 115.700 0.130 0.000 2.359 277 S HA -0.227 4.244 4.470 0.001 0.000 0.223 277 S C 2.012 176.787 174.600 0.291 0.000 1.039 277 S CA 1.703 60.011 58.200 0.181 0.000 1.042 277 S CB -0.444 62.864 63.200 0.180 0.000 0.915 277 S HN 0.480 nan 8.310 nan 0.000 0.439 278 A N 0.922 123.932 122.820 0.316 0.000 1.978 278 A HA -0.117 4.203 4.320 0.001 0.000 0.220 278 A C 1.981 179.799 177.584 0.390 0.000 1.170 278 A CA 1.718 54.017 52.037 0.437 0.000 0.636 278 A CB -0.782 18.408 19.000 0.317 0.000 0.810 278 A HN 0.767 nan 8.150 nan 0.000 0.448 279 E N -0.142 120.216 120.200 0.263 0.000 2.160 279 E HA -0.212 4.139 4.350 0.001 0.000 0.195 279 E C 1.140 177.663 176.600 -0.129 0.000 0.991 279 E CA 1.181 57.587 56.400 0.010 0.000 0.810 279 E CB -0.219 29.454 29.700 -0.044 0.000 0.742 279 E HN 0.560 nan 8.360 nan 0.000 0.466 280 D N -0.568 119.706 120.400 -0.210 0.000 2.218 280 D HA -0.123 4.518 4.640 0.001 0.000 0.204 280 D C 1.347 177.240 176.300 -0.678 0.000 0.976 280 D CA 1.034 54.723 54.000 -0.519 0.000 0.853 280 D CB -0.038 40.268 40.800 -0.823 0.000 0.939 280 D HN 0.225 nan 8.370 nan 0.000 0.481 281 F N 0.679 120.634 119.950 0.008 0.000 2.490 281 F HA 0.344 4.871 4.527 0.001 0.000 0.280 281 F C 1.371 177.171 175.800 -0.001 0.000 1.030 281 F CA -0.367 57.639 58.000 0.010 0.000 1.367 281 F CB -0.673 38.346 39.000 0.033 0.000 1.131 281 F HN -0.260 nan 8.300 nan 0.000 0.632 282 A N 2.052 124.997 122.820 0.208 0.000 2.561 282 A HA 0.320 4.641 4.320 0.001 0.000 0.251 282 A C 0.248 177.803 177.584 -0.050 0.000 1.062 282 A CA 0.291 52.381 52.037 0.089 0.000 0.761 282 A CB -0.339 18.720 19.000 0.097 0.000 0.986 282 A HN 0.453 nan 8.150 nan 0.000 0.510 283 R N 1.984 122.468 120.500 -0.026 0.000 2.771 283 R HA 0.811 5.152 4.340 0.001 0.000 0.274 283 R C -1.169 175.108 176.300 -0.038 0.000 0.987 283 R CA -0.593 55.473 56.100 -0.057 0.000 0.908 283 R CB 1.484 31.766 30.300 -0.029 0.000 1.213 283 R HN 0.813 nan 8.270 nan 0.000 0.468 284 M N 2.417 121.988 119.600 -0.048 0.000 2.413 284 M HA 0.295 4.775 4.480 0.001 0.000 0.287 284 M C -0.995 175.294 176.300 -0.017 0.000 1.186 284 M CA -0.380 54.906 55.300 -0.024 0.000 0.927 284 M CB 2.157 34.735 32.600 -0.036 0.000 1.715 284 M HN 0.838 nan 8.290 nan 0.000 0.478 285 N N 2.361 121.061 118.700 -0.000 0.000 2.710 285 N HA -0.175 4.565 4.740 0.001 0.000 0.249 285 N C 0.478 175.986 175.510 -0.002 0.000 1.059 285 N CA 1.906 54.958 53.050 0.004 0.000 0.720 285 N CB -1.072 37.419 38.487 0.006 0.000 0.983 285 N HN 1.150 nan 8.380 nan 0.000 0.544 286 G N -1.075 107.722 108.800 -0.005 0.000 2.179 286 G HA2 -0.324 3.637 3.960 0.001 0.000 0.257 286 G HA3 -0.324 3.637 3.960 0.001 0.000 0.257 286 G C -0.101 174.787 174.900 -0.020 0.000 1.010 286 G CA 0.967 46.062 45.100 -0.009 0.000 0.736 286 G HN 0.705 nan 8.290 nan 0.000 0.513 287 E N -1.061 119.120 120.200 -0.032 0.000 2.446 287 E HA 0.530 4.881 4.350 0.001 0.000 0.276 287 E C -0.057 176.489 176.600 -0.089 0.000 0.969 287 E CA -1.093 55.279 56.400 -0.047 0.000 0.800 287 E CB 1.198 30.882 29.700 -0.027 0.000 1.341 287 E HN 0.158 nan 8.360 nan 0.000 0.460 288 K N 1.343 121.666 120.400 -0.128 0.000 2.382 288 K HA 0.167 4.488 4.320 0.001 0.000 0.275 288 K C -0.386 176.024 176.600 -0.317 0.000 1.009 288 K CA -0.297 55.840 56.287 -0.249 0.000 0.970 288 K CB 0.592 32.892 32.500 -0.334 0.000 0.934 288 K HN 0.309 nan 8.250 nan 0.000 0.479 289 V N 1.984 121.648 119.914 -0.417 0.000 2.612 289 V HA 0.432 4.552 4.120 0.001 0.000 0.301 289 V C -0.557 175.098 176.094 -0.731 0.000 1.046 289 V CA -0.609 61.403 62.300 -0.480 0.000 0.946 289 V CB 1.421 32.903 31.823 -0.569 0.000 1.003 289 V HN 0.756 nan 8.190 nan 0.000 0.459 290 H N 3.274 122.053 119.070 -0.485 0.000 2.533 290 H HA 0.478 5.035 4.556 0.001 0.000 0.343 290 H C -1.365 173.661 175.328 -0.505 0.000 1.160 290 H CA -0.230 55.585 56.048 -0.389 0.000 1.218 290 H CB 2.067 31.722 29.762 -0.178 0.000 1.566 290 H HN 0.841 nan 8.280 nan 0.000 0.522 291 Y N 1.235 121.556 120.300 0.035 0.000 2.617 291 Y HA 0.087 4.638 4.550 0.001 0.000 0.328 291 Y C 1.300 177.255 175.900 0.092 0.000 0.946 291 Y CA -0.434 57.670 58.100 0.007 0.000 1.241 291 Y CB 0.486 38.940 38.460 -0.010 0.000 1.226 291 Y HN 0.446 nan 8.280 nan 0.000 0.582 292 Q N -0.396 119.546 119.800 0.238 0.000 2.165 292 Q HA -0.036 4.304 4.340 0.001 0.000 0.197 292 Q C 0.267 176.455 176.000 0.312 0.000 0.952 292 Q CA 0.832 56.771 55.803 0.227 0.000 0.848 292 Q CB 0.653 29.495 28.738 0.172 0.000 0.931 292 Q HN 0.559 nan 8.270 nan 0.000 0.470 293 W N 1.039 122.408 121.300 0.115 0.000 2.463 293 W HA 0.335 4.995 4.660 0.001 0.000 0.316 293 W C -1.470 175.144 176.519 0.159 0.000 1.004 293 W CA -1.022 56.412 57.345 0.147 0.000 1.309 293 W CB 1.088 30.579 29.460 0.052 0.000 1.288 293 W HN -0.162 nan 8.180 nan 0.000 0.423 294 C N 7.118 126.422 119.300 0.006 0.000 2.273 294 C HA 0.557 5.017 4.460 0.001 0.000 0.328 294 C C 0.363 175.407 174.990 0.090 0.000 1.275 294 C CA -0.204 58.929 59.018 0.191 0.000 1.704 294 C CB -0.348 27.633 27.740 0.402 0.000 2.326 294 C HN 0.443 nan 8.230 nan 0.000 0.517 295 I N 2.957 123.635 120.570 0.181 0.000 2.468 295 I HA 0.269 4.440 4.170 0.001 0.000 0.284 295 I C -0.033 176.243 176.117 0.265 0.000 1.038 295 I CA -0.168 61.178 61.300 0.077 0.000 1.083 295 I CB 1.244 39.236 38.000 -0.014 0.000 1.223 295 I HN 0.654 nan 8.210 nan 0.000 0.443 296 E N 6.279 126.614 120.200 0.226 0.000 2.316 296 E HA 0.039 4.390 4.350 0.001 0.000 0.275 296 E C -0.566 176.137 176.600 0.170 0.000 1.029 296 E CA -0.410 56.150 56.400 0.267 0.000 0.871 296 E CB 0.966 30.655 29.700 -0.018 0.000 1.022 296 E HN 0.515 nan 8.360 nan 0.000 0.418 297 D N 5.494 126.039 120.400 0.242 0.000 2.351 297 D HA 0.039 4.680 4.640 0.001 0.000 0.251 297 D C -1.487 174.874 176.300 0.100 0.000 1.137 297 D CA -1.781 52.344 54.000 0.208 0.000 0.879 297 D CB 1.422 42.393 40.800 0.284 0.000 1.181 297 D HN 0.380 nan 8.370 nan 0.000 0.448 298 P HA -0.123 nan 4.420 nan 0.000 0.222 298 P C 0.372 177.391 177.300 -0.468 0.000 1.147 298 P CA 1.083 64.022 63.100 -0.270 0.000 0.790 298 P CB 0.186 31.639 31.700 -0.413 0.000 0.780 299 Y N -0.965 119.417 120.300 0.136 0.000 2.638 299 Y HA 0.220 4.770 4.550 0.001 0.000 0.275 299 Y C 1.323 177.278 175.900 0.091 0.000 1.122 299 Y CA -0.344 57.812 58.100 0.094 0.000 1.266 299 Y CB -0.381 38.119 38.460 0.067 0.000 1.317 299 Y HN -0.195 nan 8.280 nan 0.000 0.501 300 E N 1.658 122.006 120.200 0.247 0.000 2.338 300 E HA 0.116 4.467 4.350 0.001 0.000 0.272 300 E C -0.646 176.059 176.600 0.175 0.000 1.029 300 E CA -0.472 56.042 56.400 0.190 0.000 0.872 300 E CB 1.700 31.510 29.700 0.184 0.000 1.015 300 E HN 0.060 nan 8.360 nan 0.000 0.417 301 L N 3.746 125.059 121.223 0.149 0.000 2.455 301 L HA 0.002 4.343 4.340 0.001 0.000 0.272 301 L C 0.580 177.571 176.870 0.201 0.000 1.174 301 L CA 0.447 55.375 54.840 0.146 0.000 0.869 301 L CB -0.308 41.818 42.059 0.111 0.000 1.130 301 L HN 0.594 nan 8.230 nan 0.000 0.474 302 N N 2.247 121.105 118.700 0.263 0.000 2.708 302 N HA -0.247 4.494 4.740 0.001 0.000 0.249 302 N C -0.976 174.815 175.510 0.469 0.000 1.097 302 N CA 1.152 54.468 53.050 0.443 0.000 0.710 302 N CB -1.045 37.637 38.487 0.324 0.000 1.032 302 N HN 0.512 nan 8.380 nan 0.000 0.551 303 L N 0.688 122.165 121.223 0.423 0.000 2.287 303 L HA 0.539 4.880 4.340 0.001 0.000 0.287 303 L C -0.187 176.840 176.870 0.262 0.000 1.022 303 L CA -0.807 54.187 54.840 0.258 0.000 0.814 303 L CB 1.177 43.362 42.059 0.210 0.000 1.217 303 L HN 0.231 nan 8.230 nan 0.000 0.420 304 N N 3.840 122.485 118.700 -0.091 0.000 2.426 304 N HA 0.168 4.909 4.740 0.001 0.000 0.257 304 N C 0.628 176.126 175.510 -0.020 0.000 1.002 304 N CA -0.378 52.543 53.050 -0.215 0.000 0.942 304 N CB 1.402 39.466 38.487 -0.705 0.000 1.112 304 N HN 0.471 nan 8.380 nan 0.000 0.499 305 V N 2.689 122.657 119.914 0.091 0.000 2.759 305 V HA -0.018 4.102 4.120 0.001 0.000 0.256 305 V C 1.723 177.844 176.094 0.045 0.000 1.080 305 V CA 1.893 64.243 62.300 0.083 0.000 1.101 305 V CB -0.696 31.156 31.823 0.049 0.000 0.698 305 V HN 0.809 nan 8.190 nan 0.000 0.477 306 G N 0.560 109.395 108.800 0.058 0.000 3.518 306 G HA2 0.060 4.020 3.960 0.001 0.000 0.273 306 G HA3 0.060 4.020 3.960 0.001 0.000 0.273 306 G C 1.350 176.271 174.900 0.034 0.000 1.199 306 G CA -0.038 45.125 45.100 0.105 0.000 0.899 306 G HN 0.594 nan 8.290 nan 0.000 0.533 307 R N -0.355 120.115 120.500 -0.049 0.000 2.193 307 R HA 0.003 4.343 4.340 0.001 0.000 0.229 307 R C 0.880 177.168 176.300 -0.020 0.000 1.110 307 R CA 1.007 57.031 56.100 -0.126 0.000 0.988 307 R CB -0.176 30.014 30.300 -0.185 0.000 0.871 307 R HN 0.111 nan 8.270 nan 0.000 0.458 308 N N 0.930 119.629 118.700 -0.002 0.000 2.336 308 N HA 0.062 4.803 4.740 0.001 0.000 0.189 308 N C -0.496 174.972 175.510 -0.071 0.000 1.113 308 N CA 0.164 53.214 53.050 -0.001 0.000 0.858 308 N CB 0.932 39.416 38.487 -0.005 0.000 0.970 308 N HN -0.007 nan 8.380 nan 0.000 0.471 309 V N 2.849 122.732 119.914 -0.052 0.000 2.352 309 V HA 0.051 4.172 4.120 0.001 0.000 0.253 309 V C 1.000 176.953 176.094 -0.235 0.000 1.083 309 V CA -0.334 61.907 62.300 -0.099 0.000 0.993 309 V CB -0.208 31.621 31.823 0.010 0.000 1.111 309 V HN 0.225 nan 8.190 nan 0.000 0.490 310 T N 3.684 117.964 114.554 -0.455 0.000 2.788 310 T HA 0.246 4.597 4.350 0.001 0.000 0.287 310 T C -1.564 172.918 174.700 -0.364 0.000 1.007 310 T CA -1.536 60.114 62.100 -0.750 0.000 1.005 310 T CB 1.006 69.491 68.868 -0.638 0.000 1.012 310 T HN 0.326 nan 8.240 nan 0.000 0.530 311 P HA -0.083 nan 4.420 nan 0.000 0.216 311 P C 1.730 178.892 177.300 -0.230 0.000 1.153 311 P CA 0.479 63.489 63.100 -0.151 0.000 0.858 311 P CB -0.079 31.566 31.700 -0.092 0.000 0.789 312 L N 0.215 121.241 121.223 -0.328 0.000 1.994 312 L HA -0.164 4.176 4.340 0.001 0.000 0.208 312 L C 1.939 178.329 176.870 -0.799 0.000 1.071 312 L CA 2.076 56.594 54.840 -0.537 0.000 0.745 312 L CB -1.092 40.642 42.059 -0.543 0.000 0.892 312 L HN -0.199 nan 8.230 nan 0.000 0.431 313 K N -0.723 119.318 120.400 -0.600 0.000 2.209 313 K HA -0.229 4.092 4.320 0.001 0.000 0.204 313 K C 2.232 178.686 176.600 -0.244 0.000 1.048 313 K CA 1.353 57.394 56.287 -0.411 0.000 0.940 313 K CB -0.220 32.155 32.500 -0.209 0.000 0.729 313 K HN 0.228 nan 8.250 nan 0.000 0.451 314 R N 1.971 122.344 120.500 -0.212 0.000 2.075 314 R HA -0.160 4.181 4.340 0.001 0.000 0.232 314 R C 1.694 177.942 176.300 -0.086 0.000 1.126 314 R CA 2.146 58.181 56.100 -0.108 0.000 0.963 314 R CB -0.619 29.683 30.300 0.004 0.000 0.858 314 R HN 0.172 nan 8.270 nan 0.000 0.435 315 D N -0.911 119.413 120.400 -0.127 0.000 2.117 315 D HA -0.158 4.482 4.640 0.001 0.000 0.197 315 D C 1.443 177.780 176.300 0.061 0.000 0.987 315 D CA 1.230 55.199 54.000 -0.051 0.000 0.829 315 D CB -0.098 40.650 40.800 -0.087 0.000 0.961 315 D HN 0.233 nan 8.370 nan 0.000 0.460 316 F N 0.332 120.239 119.950 -0.072 0.000 2.161 316 F HA -0.028 4.499 4.527 0.001 0.000 0.300 316 F C 2.143 177.925 175.800 -0.031 0.000 1.089 316 F CA 0.428 58.373 58.000 -0.091 0.000 1.282 316 F CB -1.223 37.761 39.000 -0.027 0.000 1.010 316 F HN 0.117 nan 8.300 nan 0.000 0.485 317 L N 0.483 121.791 121.223 0.142 0.000 2.027 317 L HA -0.137 4.204 4.340 0.001 0.000 0.206 317 L C 2.590 179.507 176.870 0.078 0.000 1.074 317 L CA 1.727 56.595 54.840 0.047 0.000 0.745 317 L CB -0.767 41.118 42.059 -0.290 0.000 0.898 317 L HN 0.034 nan 8.230 nan 0.000 0.433 318 R N -0.719 119.798 120.500 0.030 0.000 2.083 318 R HA -0.181 4.160 4.340 0.001 0.000 0.237 318 R C 2.483 178.835 176.300 0.087 0.000 1.137 318 R CA 1.706 57.843 56.100 0.063 0.000 0.951 318 R CB -0.185 30.148 30.300 0.054 0.000 0.851 318 R HN 0.344 nan 8.270 nan 0.000 0.434 319 R N -0.766 119.764 120.500 0.050 0.000 2.097 319 R HA -0.178 4.163 4.340 0.001 0.000 0.236 319 R C 2.438 178.756 176.300 0.030 0.000 1.135 319 R CA 1.972 58.063 56.100 -0.014 0.000 0.934 319 R CB -0.608 29.605 30.300 -0.146 0.000 0.846 319 R HN 0.440 nan 8.270 nan 0.000 0.431 320 H N 0.584 119.738 119.070 0.139 0.000 2.352 320 H HA -0.128 4.428 4.556 0.001 0.000 0.299 320 H C 2.278 177.855 175.328 0.416 0.000 1.097 320 H CA 1.523 57.711 56.048 0.232 0.000 1.311 320 H CB -0.344 29.494 29.762 0.125 0.000 1.377 320 H HN 0.184 nan 8.280 nan 0.000 0.504 321 L N 0.681 122.194 121.223 0.483 0.000 2.079 321 L HA -0.185 4.155 4.340 0.001 0.000 0.210 321 L C 2.494 179.493 176.870 0.215 0.000 1.081 321 L CA 1.300 56.350 54.840 0.350 0.000 0.752 321 L CB -0.299 41.909 42.059 0.248 0.000 0.896 321 L HN 0.322 nan 8.230 nan 0.000 0.433 322 E N 0.032 120.339 120.200 0.179 0.000 2.047 322 E HA -0.219 4.131 4.350 0.001 0.000 0.191 322 E C 2.189 178.876 176.600 0.145 0.000 0.987 322 E CA 1.025 57.510 56.400 0.142 0.000 0.799 322 E CB -0.050 29.718 29.700 0.112 0.000 0.752 322 E HN 0.434 nan 8.360 nan 0.000 0.449 323 K N 0.824 121.325 120.400 0.169 0.000 2.026 323 K HA -0.129 4.192 4.320 0.001 0.000 0.208 323 K C 2.308 179.012 176.600 0.175 0.000 1.048 323 K CA 1.061 57.448 56.287 0.166 0.000 0.929 323 K CB -0.253 32.366 32.500 0.199 0.000 0.713 323 K HN 0.053 nan 8.250 nan 0.000 0.439 324 A N 1.821 124.782 122.820 0.235 0.000 1.958 324 A HA -0.272 4.049 4.320 0.001 0.000 0.221 324 A C 2.057 179.641 177.584 -0.001 0.000 1.178 324 A CA 1.742 53.828 52.037 0.082 0.000 0.642 324 A CB -0.568 18.301 19.000 -0.218 0.000 0.816 324 A HN 0.270 nan 8.150 nan 0.000 0.453 325 R N -0.413 120.113 120.500 0.043 0.000 2.083 325 R HA -0.132 4.209 4.340 0.001 0.000 0.237 325 R C 0.618 176.944 176.300 0.043 0.000 1.137 325 R CA 1.564 57.693 56.100 0.049 0.000 0.951 325 R CB -0.344 30.012 30.300 0.094 0.000 0.851 325 R HN 0.545 nan 8.270 nan 0.000 0.434 326 D N -0.845 119.589 120.400 0.057 0.000 2.325 326 D HA -0.013 4.627 4.640 0.001 0.000 0.225 326 D C 0.887 177.211 176.300 0.041 0.000 1.096 326 D CA 0.696 54.724 54.000 0.047 0.000 0.844 326 D CB 0.820 41.651 40.800 0.052 0.000 0.925 326 D HN 0.354 nan 8.370 nan 0.000 0.513 327 T N -3.662 110.916 114.554 0.040 0.000 3.192 327 T HA 0.406 4.756 4.350 0.001 0.000 0.295 327 T C 0.806 175.514 174.700 0.014 0.000 0.947 327 T CA 0.312 62.434 62.100 0.038 0.000 0.916 327 T CB 0.289 69.200 68.868 0.072 0.000 1.169 327 T HN 0.060 nan 8.240 nan 0.000 0.540 328 A N 1.721 124.534 122.820 -0.011 0.000 2.362 328 A HA -0.057 4.263 4.320 0.001 0.000 0.290 328 A C 0.864 178.406 177.584 -0.070 0.000 1.441 328 A CA 0.732 52.744 52.037 -0.042 0.000 0.743 328 A CB -2.699 16.286 19.000 -0.025 0.000 1.125 328 A HN 1.496 nan 8.150 nan 0.000 0.378 329 L N -0.905 120.229 121.223 -0.148 0.000 3.795 329 L HA -0.295 4.045 4.340 0.001 0.000 0.489 329 L C 1.173 178.109 176.870 0.111 0.000 1.259 329 L CA 0.618 55.329 54.840 -0.214 0.000 0.765 329 L CB -1.547 40.306 42.059 -0.343 0.000 1.519 329 L HN 1.078 nan 8.230 nan 0.000 0.842 330 L N -2.154 119.162 121.223 0.156 0.000 4.367 330 L HA -0.355 3.986 4.340 0.001 0.000 0.424 330 L C 1.767 178.658 176.870 0.035 0.000 1.152 330 L CA 1.305 56.217 54.840 0.120 0.000 0.974 330 L CB -2.037 40.114 42.059 0.152 0.000 2.012 330 L HN 0.839 nan 8.230 nan 0.000 0.922 331 T N -3.212 111.344 114.554 0.003 0.000 3.010 331 T HA 0.118 4.468 4.350 0.001 0.000 0.252 331 T C 0.800 175.485 174.700 -0.025 0.000 1.047 331 T CA 0.248 62.327 62.100 -0.035 0.000 1.140 331 T CB 0.173 69.004 68.868 -0.062 0.000 0.885 331 T HN 0.162 nan 8.240 nan 0.000 0.464 332 I N 2.711 123.274 120.570 -0.011 0.000 2.278 332 I HA 0.549 4.720 4.170 0.001 0.000 0.300 332 I C -0.399 175.717 176.117 -0.001 0.000 1.174 332 I CA -0.395 60.900 61.300 -0.008 0.000 1.347 332 I CB -0.132 37.866 38.000 -0.003 0.000 1.473 332 I HN 0.227 nan 8.210 nan 0.000 0.595 333 V N 0.000 119.910 119.914 -0.007 0.000 2.409 333 V HA 0.000 4.121 4.120 0.001 0.000 0.244 333 V CA 0.000 62.297 62.300 -0.005 0.000 1.235 333 V CB 0.000 31.822 31.823 -0.002 0.000 1.184 333 V HN 0.000 nan 8.190 nan 0.000 0.556