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 2wue_1_A DATA FIRST_RESID 7 DATA SEQUENCE LTFESTSRFA EVDVDGPLKL HYHEAGVGND QTVVLLHGGG PGAASWTNFS DATA SEQUENCE RNIAVLARHF HVLAVDQPGY GHSDKRAEHG QFNRYAAMAL KGLFDQLGLG DATA SEQUENCE RVPLVGNALG GGTAVRFALD YPARAGRLVL MGPGGLSINL FAPDPTEGVK DATA SEQUENCE RLSKFSVAPT RENLEAFLRV MVYDKNLITP ELVDQRFALA STPESLTATR DATA SEQUENCE AMGKSFAGAD FEAGMMWREV YRLRQPVLLI WGREDRVNPL DGALVALKTI DATA SEQUENCE PRAQLHVFGQ CGHWVQVEKF DEFNKLTIEF LGG 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 7 L HA 0.000 nan 4.340 nan 0.000 0.249 7 L C 0.000 177.036 176.870 0.277 0.000 1.165 7 L CA 0.000 54.957 54.840 0.196 0.000 0.813 7 L CB 0.000 42.207 42.059 0.247 0.000 0.961 8 T N -1.990 112.664 114.554 0.166 0.000 2.901 8 T HA 0.450 4.798 4.350 -0.004 0.000 0.293 8 T C 0.571 175.015 174.700 -0.428 0.000 1.084 8 T CA -0.617 61.525 62.100 0.069 0.000 1.008 8 T CB 1.715 70.613 68.868 0.051 0.000 1.170 8 T HN 0.430 nan 8.240 nan 0.000 0.509 9 F N 1.401 120.797 119.950 -0.924 0.000 2.120 9 F HA -0.104 4.419 4.527 -0.007 0.000 0.300 9 F C 2.138 177.665 175.800 -0.456 0.000 1.095 9 F CA 1.948 59.216 58.000 -1.220 0.000 1.249 9 F CB -0.071 38.403 39.000 -0.877 0.000 0.995 9 F HN 0.726 nan 8.300 nan 0.000 0.480 10 E N -0.044 120.183 120.200 0.045 0.000 2.072 10 E HA -0.159 4.188 4.350 -0.004 0.000 0.190 10 E C 2.416 178.989 176.600 -0.046 0.000 0.982 10 E CA 1.420 57.853 56.400 0.056 0.000 0.803 10 E CB -0.451 29.281 29.700 0.054 0.000 0.755 10 E HN 0.465 nan 8.360 nan 0.000 0.453 11 S N -0.022 115.645 115.700 -0.055 0.000 2.402 11 S HA -0.155 4.312 4.470 -0.004 0.000 0.229 11 S C 2.079 176.642 174.600 -0.062 0.000 1.021 11 S CA 1.591 59.769 58.200 -0.037 0.000 0.974 11 S CB -0.687 62.513 63.200 0.000 0.000 0.800 11 S HN 0.388 nan 8.310 nan 0.000 0.484 12 T N -1.396 113.096 114.554 -0.104 0.000 3.057 12 T HA 0.246 4.593 4.350 -0.004 0.000 0.254 12 T C 0.855 175.387 174.700 -0.279 0.000 1.094 12 T CA 0.325 62.372 62.100 -0.089 0.000 1.088 12 T CB -0.414 68.492 68.868 0.062 0.000 0.934 12 T HN 0.296 nan 8.240 nan 0.000 0.497 13 S N 1.926 117.389 115.700 -0.394 0.000 2.563 13 S HA 0.278 4.745 4.470 -0.004 0.000 0.294 13 S C -0.213 174.063 174.600 -0.539 0.000 1.279 13 S CA -0.311 57.529 58.200 -0.601 0.000 1.069 13 S CB -0.091 62.951 63.200 -0.264 0.000 0.828 13 S HN 0.418 nan 8.310 nan 0.000 0.497 14 R N 2.632 122.593 120.500 -0.898 0.000 2.707 14 R HA 0.495 4.832 4.340 -0.004 0.000 0.272 14 R C -1.665 174.082 176.300 -0.923 0.000 1.011 14 R CA -0.481 55.103 56.100 -0.860 0.000 0.893 14 R CB 1.045 30.545 30.300 -1.332 0.000 1.233 14 R HN 0.586 nan 8.270 nan 0.000 0.464 15 F N -0.071 119.703 119.950 -0.294 0.000 2.577 15 F HA 0.770 5.292 4.527 -0.008 0.000 0.318 15 F C -0.215 175.636 175.800 0.084 0.000 1.065 15 F CA -0.625 57.351 58.000 -0.040 0.000 0.929 15 F CB 2.484 41.493 39.000 0.014 0.000 1.237 15 F HN 0.648 nan 8.300 nan 0.000 0.468 16 A N 1.698 124.741 122.820 0.372 0.000 2.520 16 A HA 0.612 4.929 4.320 -0.004 0.000 0.298 16 A C -1.522 176.187 177.584 0.208 0.000 1.051 16 A CA -0.651 51.551 52.037 0.274 0.000 0.690 16 A CB 1.692 20.861 19.000 0.281 0.000 1.281 16 A HN 0.735 nan 8.150 nan 0.000 0.402 17 E N 1.183 121.468 120.200 0.143 0.000 2.133 17 E HA 0.561 4.908 4.350 -0.004 0.000 0.274 17 E C -0.527 176.121 176.600 0.081 0.000 0.930 17 E CA -0.562 55.904 56.400 0.109 0.000 0.770 17 E CB 1.266 31.015 29.700 0.083 0.000 1.104 17 E HN 0.809 nan 8.360 nan 0.000 0.403 18 V N 0.878 120.835 119.914 0.072 0.000 3.158 18 V HA 0.580 4.697 4.120 -0.004 0.000 0.315 18 V C -0.701 175.421 176.094 0.046 0.000 1.148 18 V CA -1.018 61.311 62.300 0.047 0.000 1.042 18 V CB 1.926 33.765 31.823 0.028 0.000 1.101 18 V HN 0.677 nan 8.190 nan 0.000 0.448 19 D N 0.461 120.882 120.400 0.035 0.000 2.392 19 D HA 0.601 5.238 4.640 -0.004 0.000 0.228 19 D C -0.977 175.351 176.300 0.046 0.000 1.074 19 D CA -0.220 53.806 54.000 0.043 0.000 0.838 19 D CB 1.505 42.327 40.800 0.036 0.000 1.067 19 D HN 0.573 nan 8.370 nan 0.000 0.511 20 V N 4.577 124.536 119.914 0.075 0.000 2.380 20 V HA 0.241 4.359 4.120 -0.004 0.000 0.272 20 V C -0.378 175.794 176.094 0.130 0.000 1.011 20 V CA -0.847 61.517 62.300 0.108 0.000 0.826 20 V CB 1.231 33.137 31.823 0.139 0.000 1.040 20 V HN 0.693 nan 8.190 nan 0.000 0.441 21 D N 3.099 123.555 120.400 0.094 0.000 2.772 21 D HA -0.129 4.508 4.640 -0.004 0.000 0.233 21 D C 0.689 177.032 176.300 0.072 0.000 1.143 21 D CA 2.039 56.085 54.000 0.077 0.000 0.700 21 D CB -0.717 40.131 40.800 0.080 0.000 1.076 21 D HN 1.423 nan 8.370 nan 0.000 0.430 22 G N -1.558 107.283 108.800 0.068 0.000 2.423 22 G HA2 0.045 4.003 3.960 -0.004 0.000 0.684 22 G HA3 0.045 4.003 3.960 -0.004 0.000 0.684 22 G C -2.938 172.004 174.900 0.070 0.000 1.309 22 G CA -0.863 44.273 45.100 0.061 0.000 0.950 22 G HN 0.011 nan 8.290 nan 0.000 0.587 23 P HA 0.371 nan 4.420 nan 0.000 0.261 23 P C -0.344 177.008 177.300 0.087 0.000 1.173 23 P CA 0.227 63.367 63.100 0.066 0.000 0.760 23 P CB 0.724 32.457 31.700 0.055 0.000 0.783 24 L N 3.338 124.617 121.223 0.093 0.000 2.482 24 L HA 0.407 4.744 4.340 -0.004 0.000 0.269 24 L C -0.431 176.510 176.870 0.120 0.000 0.967 24 L CA -0.668 54.240 54.840 0.113 0.000 0.851 24 L CB 1.498 43.621 42.059 0.107 0.000 1.242 24 L HN 0.106 nan 8.230 nan 0.000 0.404 25 K N 5.316 125.805 120.400 0.149 0.000 2.276 25 K HA 0.587 4.904 4.320 -0.004 0.000 0.283 25 K C -1.552 175.197 176.600 0.247 0.000 1.044 25 K CA -0.419 55.988 56.287 0.200 0.000 0.944 25 K CB 0.653 33.276 32.500 0.204 0.000 1.012 25 K HN 0.746 nan 8.250 nan 0.000 0.472 26 L N 4.353 125.745 121.223 0.282 0.000 2.381 26 L HA 0.306 4.643 4.340 -0.004 0.000 0.274 26 L C -0.195 176.847 176.870 0.286 0.000 0.988 26 L CA -0.895 54.100 54.840 0.259 0.000 0.824 26 L CB 1.701 43.864 42.059 0.174 0.000 1.263 26 L HN 0.696 nan 8.230 nan 0.000 0.410 27 H N 3.711 122.818 119.070 0.063 0.000 2.467 27 H HA 0.501 5.053 4.556 -0.007 0.000 0.331 27 H C -1.604 173.629 175.328 -0.157 0.000 1.120 27 H CA -0.361 55.459 56.048 -0.379 0.000 1.270 27 H CB 1.638 31.142 29.762 -0.430 0.000 1.466 27 H HN 0.598 nan 8.280 nan 0.000 0.504 28 Y N 1.549 121.218 120.300 -1.052 0.000 2.670 28 Y HA 0.400 4.949 4.550 -0.002 0.000 0.334 28 Y C -1.672 173.668 175.900 -0.933 0.000 1.185 28 Y CA -1.186 56.471 58.100 -0.739 0.000 1.053 28 Y CB 1.189 39.455 38.460 -0.322 0.000 1.298 28 Y HN 0.520 nan 8.280 nan 0.000 0.459 29 H N 1.170 120.093 119.070 -0.244 0.000 2.489 29 H HA 0.387 4.941 4.556 -0.003 0.000 0.343 29 H C -1.379 173.939 175.328 -0.016 0.000 1.086 29 H CA -0.774 55.139 56.048 -0.226 0.000 1.198 29 H CB 2.497 32.214 29.762 -0.074 0.000 1.490 29 H HN 0.841 nan 8.280 nan 0.000 0.504 30 E N 2.097 122.326 120.200 0.048 0.000 2.187 30 E HA 0.634 4.982 4.350 -0.004 0.000 0.268 30 E C -1.516 175.136 176.600 0.086 0.000 0.896 30 E CA -0.868 55.579 56.400 0.078 0.000 0.766 30 E CB 1.362 31.136 29.700 0.124 0.000 1.142 30 E HN 0.756 nan 8.360 nan 0.000 0.408 31 A N 2.288 125.154 122.820 0.077 0.000 2.566 31 A HA 0.704 5.022 4.320 -0.004 0.000 0.292 31 A C 0.393 178.061 177.584 0.139 0.000 1.112 31 A CA -0.244 51.858 52.037 0.108 0.000 0.707 31 A CB 1.305 20.371 19.000 0.110 0.000 1.302 31 A HN 1.051 nan 8.150 nan 0.000 0.409 32 G N -0.584 108.293 108.800 0.128 0.000 2.198 32 G HA2 -0.050 3.907 3.960 -0.004 0.000 0.260 32 G HA3 -0.050 3.907 3.960 -0.004 0.000 0.260 32 G C 0.294 175.308 174.900 0.190 0.000 1.025 32 G CA 0.165 45.343 45.100 0.131 0.000 0.769 32 G HN 1.598 nan 8.290 nan 0.000 0.507 33 V N -0.402 119.627 119.914 0.191 0.000 2.788 33 V HA 0.406 4.523 4.120 -0.004 0.000 0.307 33 V C 1.950 178.030 176.094 -0.023 0.000 1.069 33 V CA 1.717 64.054 62.300 0.061 0.000 1.173 33 V CB 0.803 32.644 31.823 0.031 0.000 0.925 33 V HN 2.001 nan 8.190 nan 0.000 0.492 34 G N 3.627 112.364 108.800 -0.105 0.000 2.279 34 G HA2 -0.220 3.737 3.960 -0.004 0.000 0.223 34 G HA3 -0.220 3.737 3.960 -0.004 0.000 0.223 34 G C 0.234 175.108 174.900 -0.044 0.000 1.015 34 G CA -0.042 45.018 45.100 -0.068 0.000 0.621 34 G HN 0.621 nan 8.290 nan 0.000 0.506 35 N N 1.243 119.940 118.700 -0.006 0.000 2.513 35 N HA 0.344 5.081 4.740 -0.004 0.000 0.268 35 N C 0.857 176.390 175.510 0.039 0.000 1.180 35 N CA 0.369 53.435 53.050 0.026 0.000 0.948 35 N CB 1.412 39.942 38.487 0.072 0.000 1.083 35 N HN 0.332 nan 8.380 nan 0.000 0.455 36 D N 0.814 121.236 120.400 0.036 0.000 2.144 36 D HA -0.155 4.482 4.640 -0.004 0.000 0.200 36 D C 0.230 176.572 176.300 0.070 0.000 0.978 36 D CA 1.289 55.308 54.000 0.031 0.000 0.833 36 D CB 0.310 41.123 40.800 0.021 0.000 0.961 36 D HN 0.498 nan 8.370 nan 0.000 0.470 37 Q N 0.358 120.243 119.800 0.142 0.000 2.331 37 Q HA 0.279 4.617 4.340 -0.004 0.000 0.257 37 Q C -1.096 175.018 176.000 0.190 0.000 0.957 37 Q CA -0.298 55.602 55.803 0.162 0.000 0.923 37 Q CB 1.196 30.069 28.738 0.225 0.000 1.212 37 Q HN -0.121 nan 8.270 nan 0.000 0.443 38 T N 3.577 118.194 114.554 0.104 0.000 2.907 38 T HA 0.483 4.831 4.350 -0.004 0.000 0.298 38 T C -0.621 174.015 174.700 -0.106 0.000 1.017 38 T CA -0.232 61.905 62.100 0.062 0.000 1.118 38 T CB 0.639 69.533 68.868 0.043 0.000 0.948 38 T HN 0.563 nan 8.240 nan 0.000 0.531 39 V N 0.909 120.711 119.914 -0.187 0.000 2.760 39 V HA 0.784 4.902 4.120 -0.004 0.000 0.309 39 V C -0.665 175.274 176.094 -0.258 0.000 1.077 39 V CA -0.940 61.195 62.300 -0.274 0.000 0.910 39 V CB 1.776 33.329 31.823 -0.449 0.000 1.008 39 V HN 0.568 nan 8.190 nan 0.000 0.424 40 V N 5.970 125.746 119.914 -0.229 0.000 2.398 40 V HA 0.529 4.647 4.120 -0.004 0.000 0.286 40 V C -0.025 175.947 176.094 -0.203 0.000 1.026 40 V CA -0.423 61.750 62.300 -0.212 0.000 0.868 40 V CB 1.436 33.161 31.823 -0.163 0.000 0.982 40 V HN 0.822 nan 8.190 nan 0.000 0.443 41 L N 6.251 127.335 121.223 -0.232 0.000 2.329 41 L HA 0.644 4.981 4.340 -0.004 0.000 0.279 41 L C -0.815 176.008 176.870 -0.078 0.000 1.014 41 L CA -0.574 54.085 54.840 -0.301 0.000 0.814 41 L CB 1.615 43.209 42.059 -0.775 0.000 1.257 41 L HN 0.398 nan 8.230 nan 0.000 0.424 42 L N 2.861 124.111 121.223 0.045 0.000 2.342 42 L HA 0.384 4.721 4.340 -0.004 0.000 0.276 42 L C -0.058 176.910 176.870 0.163 0.000 0.997 42 L CA -0.901 53.973 54.840 0.057 0.000 0.838 42 L CB 1.277 43.300 42.059 -0.059 0.000 1.224 42 L HN 0.661 nan 8.230 nan 0.000 0.416 43 H N 1.121 120.322 119.070 0.219 0.000 2.703 43 H HA 0.526 5.079 4.556 -0.005 0.000 0.377 43 H C 0.591 175.821 175.328 -0.162 0.000 1.392 43 H CA -0.153 55.864 56.048 -0.052 0.000 1.458 43 H CB 0.399 30.079 29.762 -0.137 0.000 1.529 43 H HN 0.546 nan 8.280 nan 0.000 0.619 44 G N -1.659 107.091 108.800 -0.084 0.000 2.616 44 G HA2 0.369 4.326 3.960 -0.004 0.000 0.268 44 G HA3 0.369 4.326 3.960 -0.004 0.000 0.268 44 G C 0.745 175.655 174.900 0.017 0.000 1.213 44 G CA -0.643 44.427 45.100 -0.050 0.000 0.926 44 G HN 0.945 nan 8.290 nan 0.000 0.523 45 G N -0.975 107.868 108.800 0.071 0.000 3.434 45 G HA2 0.447 4.405 3.960 -0.004 0.000 0.258 45 G HA3 0.447 4.405 3.960 -0.004 0.000 0.258 45 G C 0.793 175.901 174.900 0.346 0.000 1.128 45 G CA 0.405 45.552 45.100 0.078 0.000 0.792 45 G HN 0.875 nan 8.290 nan 0.000 0.539 46 G N 1.233 110.267 108.800 0.391 0.000 2.491 46 G HA2 0.345 4.303 3.960 -0.004 0.000 0.238 46 G HA3 0.345 4.303 3.960 -0.004 0.000 0.238 46 G C -0.334 174.758 174.900 0.321 0.000 1.277 46 G CA -0.513 44.829 45.100 0.404 0.000 0.851 46 G HN 0.033 nan 8.290 nan 0.000 0.573 47 P HA -0.110 nan 4.420 nan 0.000 0.216 47 P C 1.435 178.777 177.300 0.069 0.000 1.150 47 P CA 1.849 64.980 63.100 0.052 0.000 0.843 47 P CB 0.147 31.828 31.700 -0.031 0.000 0.787 48 G N -1.285 107.559 108.800 0.074 0.000 3.371 48 G HA2 0.424 4.381 3.960 -0.004 0.000 0.248 48 G HA3 0.424 4.381 3.960 -0.004 0.000 0.248 48 G C 0.468 175.418 174.900 0.083 0.000 1.161 48 G CA 0.207 45.345 45.100 0.063 0.000 0.796 48 G HN 0.509 nan 8.290 nan 0.000 0.539 49 A N -0.173 122.736 122.820 0.149 0.000 2.322 49 A HA 0.901 5.218 4.320 -0.004 0.000 0.269 49 A C 0.317 177.842 177.584 -0.097 0.000 1.094 49 A CA 0.387 52.443 52.037 0.032 0.000 0.807 49 A CB 1.037 20.076 19.000 0.065 0.000 1.047 49 A HN 1.295 nan 8.150 nan 0.000 0.487 50 A N 0.212 122.848 122.820 -0.307 0.000 2.581 50 A HA 0.624 4.942 4.320 -0.004 0.000 0.290 50 A C 0.875 178.260 177.584 -0.330 0.000 1.119 50 A CA 0.286 52.078 52.037 -0.408 0.000 0.670 50 A CB -0.108 18.876 19.000 -0.026 0.000 1.280 50 A HN 0.932 nan 8.150 nan 0.000 0.425 51 S N -0.586 115.076 115.700 -0.062 0.000 2.348 51 S HA -0.145 4.323 4.470 -0.004 0.000 0.221 51 S C 1.586 176.272 174.600 0.142 0.000 1.033 51 S CA 1.670 59.990 58.200 0.199 0.000 1.010 51 S CB -0.406 63.014 63.200 0.368 0.000 0.891 51 S HN 0.689 nan 8.310 nan 0.000 0.442 52 W N 2.469 123.706 121.300 -0.104 0.000 2.338 52 W HA -0.231 4.429 4.660 0.001 0.000 0.304 52 W C 2.582 179.049 176.519 -0.086 0.000 1.212 52 W CA 2.074 59.309 57.345 -0.183 0.000 1.264 52 W CB -0.601 28.806 29.460 -0.089 0.000 1.142 52 W HN 0.494 nan 8.180 nan 0.000 0.512 53 T N -2.795 111.763 114.554 0.007 0.000 2.896 53 T HA -0.156 4.192 4.350 -0.004 0.000 0.263 53 T C 1.688 176.176 174.700 -0.353 0.000 1.050 53 T CA 1.202 63.208 62.100 -0.157 0.000 1.140 53 T CB -0.937 67.882 68.868 -0.080 0.000 0.877 53 T HN 0.177 nan 8.240 nan 0.000 0.457 54 N N 0.373 118.829 118.700 -0.407 0.000 2.069 54 N HA -0.052 4.685 4.740 -0.004 0.000 0.191 54 N C 0.039 175.094 175.510 -0.759 0.000 1.031 54 N CA 1.121 53.757 53.050 -0.689 0.000 0.852 54 N CB -0.103 37.934 38.487 -0.751 0.000 1.018 54 N HN 0.374 nan 8.380 nan 0.000 0.423 55 F N 0.545 120.319 119.950 -0.294 0.000 2.837 55 F HA 0.225 4.749 4.527 -0.005 0.000 0.298 55 F C 1.808 177.372 175.800 -0.393 0.000 1.161 55 F CA -0.494 57.340 58.000 -0.276 0.000 1.353 55 F CB 0.103 38.998 39.000 -0.176 0.000 0.951 55 F HN -0.021 nan 8.300 nan 0.000 0.508 56 S N 0.233 115.717 115.700 -0.361 0.000 2.356 56 S HA -0.182 4.286 4.470 -0.004 0.000 0.223 56 S C 1.842 176.237 174.600 -0.341 0.000 1.032 56 S CA 0.849 58.753 58.200 -0.493 0.000 1.005 56 S CB -0.313 62.625 63.200 -0.436 0.000 0.867 56 S HN 0.436 nan 8.310 nan 0.000 0.449 57 R N 1.757 122.100 120.500 -0.261 0.000 2.325 57 R HA 0.233 4.571 4.340 -0.004 0.000 0.214 57 R C 0.269 176.563 176.300 -0.009 0.000 0.961 57 R CA 0.703 56.657 56.100 -0.244 0.000 1.086 57 R CB -0.494 29.537 30.300 -0.448 0.000 1.037 57 R HN 0.639 nan 8.270 nan 0.000 0.493 58 N N -0.199 118.515 118.700 0.023 0.000 2.486 58 N HA 0.137 4.874 4.740 -0.004 0.000 0.242 58 N C 1.520 177.061 175.510 0.052 0.000 1.083 58 N CA -0.255 52.881 53.050 0.143 0.000 0.844 58 N CB 0.139 38.831 38.487 0.341 0.000 1.527 58 N HN -0.067 nan 8.380 nan 0.000 0.462 59 I N 1.651 122.194 120.570 -0.045 0.000 2.163 59 I HA -0.262 3.906 4.170 -0.004 0.000 0.243 59 I C 2.404 178.512 176.117 -0.014 0.000 1.085 59 I CA 1.402 62.663 61.300 -0.065 0.000 1.347 59 I CB -0.296 37.616 38.000 -0.147 0.000 1.044 59 I HN 0.217 nan 8.210 nan 0.000 0.408 60 A N 0.300 123.098 122.820 -0.037 0.000 1.902 60 A HA -0.140 4.178 4.320 -0.004 0.000 0.217 60 A C 2.418 180.019 177.584 0.028 0.000 1.181 60 A CA 1.709 53.749 52.037 0.005 0.000 0.623 60 A CB -0.895 18.100 19.000 -0.008 0.000 0.818 60 A HN 0.248 nan 8.150 nan 0.000 0.443 61 V N 0.162 120.105 119.914 0.049 0.000 2.261 61 V HA -0.252 3.865 4.120 -0.004 0.000 0.246 61 V C 2.548 178.723 176.094 0.136 0.000 1.047 61 V CA 2.012 64.367 62.300 0.090 0.000 1.015 61 V CB -0.844 31.054 31.823 0.125 0.000 0.642 61 V HN 0.574 nan 8.190 nan 0.000 0.446 62 L N 0.319 121.631 121.223 0.147 0.000 2.191 62 L HA -0.118 4.219 4.340 -0.004 0.000 0.212 62 L C 2.595 179.586 176.870 0.202 0.000 1.103 62 L CA 1.319 56.302 54.840 0.238 0.000 0.769 62 L CB -0.770 41.418 42.059 0.216 0.000 0.908 62 L HN 0.362 nan 8.230 nan 0.000 0.438 63 A N 0.041 122.924 122.820 0.104 0.000 2.121 63 A HA -0.147 4.170 4.320 -0.004 0.000 0.218 63 A C 2.337 179.910 177.584 -0.018 0.000 1.154 63 A CA 1.001 53.078 52.037 0.067 0.000 0.679 63 A CB -0.414 18.621 19.000 0.058 0.000 0.795 63 A HN 0.340 nan 8.150 nan 0.000 0.458 64 R N -1.244 119.198 120.500 -0.097 0.000 2.148 64 R HA -0.041 4.296 4.340 -0.004 0.000 0.223 64 R C 1.447 177.435 176.300 -0.520 0.000 1.088 64 R CA 1.417 57.334 56.100 -0.305 0.000 0.985 64 R CB -0.168 29.888 30.300 -0.408 0.000 0.880 64 R HN 0.709 nan 8.270 nan 0.000 0.451 65 H N -2.136 116.757 119.070 -0.296 0.000 2.788 65 H HA 0.182 4.736 4.556 -0.004 0.000 0.262 65 H C -0.056 174.858 175.328 -0.689 0.000 0.968 65 H CA 0.356 56.041 56.048 -0.605 0.000 1.218 65 H CB 0.697 29.851 29.762 -1.013 0.000 1.443 65 H HN -0.037 nan 8.280 nan 0.000 0.478 66 F N -0.096 119.918 119.950 0.106 0.000 2.611 66 F HA 0.256 4.780 4.527 -0.005 0.000 0.324 66 F C 0.545 176.392 175.800 0.078 0.000 1.061 66 F CA -1.178 56.864 58.000 0.069 0.000 0.954 66 F CB 1.187 40.204 39.000 0.029 0.000 1.301 66 F HN -0.032 nan 8.300 nan 0.000 0.482 67 H N 1.895 121.079 119.070 0.190 0.000 3.004 67 H HA 0.454 5.006 4.556 -0.006 0.000 0.267 67 H C -1.319 174.045 175.328 0.060 0.000 1.165 67 H CA -0.272 55.826 56.048 0.083 0.000 1.450 67 H CB 0.451 30.234 29.762 0.035 0.000 1.488 67 H HN 0.344 nan 8.280 nan 0.000 0.478 68 V N 7.940 127.769 119.914 -0.142 0.000 2.432 68 V HA 0.144 4.262 4.120 -0.004 0.000 0.275 68 V C 0.332 176.260 176.094 -0.276 0.000 1.043 68 V CA -0.539 61.656 62.300 -0.174 0.000 0.925 68 V CB 1.281 33.079 31.823 -0.043 0.000 0.985 68 V HN 0.650 nan 8.190 nan 0.000 0.466 69 L N 5.045 126.096 121.223 -0.288 0.000 2.324 69 L HA 0.672 5.009 4.340 -0.004 0.000 0.274 69 L C 0.290 177.085 176.870 -0.125 0.000 1.012 69 L CA -0.418 54.299 54.840 -0.204 0.000 0.859 69 L CB 1.455 43.308 42.059 -0.344 0.000 1.224 69 L HN 0.704 nan 8.230 nan 0.000 0.429 70 A N 4.283 127.107 122.820 0.006 0.000 2.294 70 A HA 0.647 4.965 4.320 -0.004 0.000 0.316 70 A C -0.251 177.424 177.584 0.151 0.000 1.359 70 A CA -0.395 51.672 52.037 0.051 0.000 0.956 70 A CB 0.578 19.640 19.000 0.104 0.000 1.155 70 A HN 0.396 nan 8.150 nan 0.000 0.544 71 V N 3.129 123.106 119.914 0.106 0.000 2.439 71 V HA 0.199 4.317 4.120 -0.004 0.000 0.282 71 V C -0.327 175.914 176.094 0.245 0.000 1.039 71 V CA -0.764 61.609 62.300 0.122 0.000 0.913 71 V CB 1.511 33.330 31.823 -0.007 0.000 0.983 71 V HN 0.790 nan 8.190 nan 0.000 0.460 72 D N 3.731 124.284 120.400 0.256 0.000 2.343 72 D HA 0.224 4.861 4.640 -0.004 0.000 0.255 72 D C 0.255 176.780 176.300 0.376 0.000 1.187 72 D CA 0.163 54.397 54.000 0.389 0.000 0.875 72 D CB 0.834 41.842 40.800 0.348 0.000 1.136 72 D HN 0.540 nan 8.370 nan 0.000 0.469 73 Q N 2.619 122.710 119.800 0.485 0.000 2.373 73 Q HA 0.197 4.534 4.340 -0.004 0.000 0.255 73 Q C -2.089 174.177 176.000 0.443 0.000 0.980 73 Q CA -1.529 54.441 55.803 0.279 0.000 0.882 73 Q CB 0.455 29.253 28.738 0.100 0.000 1.249 73 Q HN 0.145 nan 8.270 nan 0.000 0.438 74 P HA -0.120 nan 4.420 nan 0.000 0.261 74 P C 0.399 178.035 177.300 0.560 0.000 1.173 74 P CA 1.290 64.553 63.100 0.272 0.000 0.760 74 P CB 0.248 31.895 31.700 -0.089 0.000 0.783 75 G N 0.977 110.021 108.800 0.406 0.000 2.176 75 G HA2 -0.217 3.740 3.960 -0.004 0.000 0.232 75 G HA3 -0.217 3.740 3.960 -0.004 0.000 0.232 75 G C -0.462 174.377 174.900 -0.101 0.000 0.986 75 G CA -0.387 44.840 45.100 0.212 0.000 0.643 75 G HN 0.462 nan 8.290 nan 0.000 0.522 76 Y N -0.631 119.814 120.300 0.242 0.000 2.576 76 Y HA 0.567 5.114 4.550 -0.005 0.000 0.346 76 Y C 1.323 177.289 175.900 0.111 0.000 1.018 76 Y CA 0.247 58.453 58.100 0.176 0.000 1.050 76 Y CB 1.489 40.120 38.460 0.284 0.000 1.280 76 Y HN 1.084 nan 8.280 nan 0.000 0.474 77 G N 1.014 109.897 108.800 0.139 0.000 2.660 77 G HA2 -0.390 3.567 3.960 -0.004 0.000 0.321 77 G HA3 -0.390 3.567 3.960 -0.004 0.000 0.321 77 G C 0.280 175.083 174.900 -0.163 0.000 1.246 77 G CA 1.110 46.185 45.100 -0.043 0.000 1.000 77 G HN 0.893 nan 8.290 nan 0.000 0.550 78 H N 0.776 119.988 119.070 0.237 0.000 2.505 78 H HA 0.563 5.118 4.556 -0.001 0.000 0.286 78 H C 0.941 176.438 175.328 0.282 0.000 1.072 78 H CA 0.270 56.418 56.048 0.166 0.000 1.141 78 H CB 0.483 30.172 29.762 -0.122 0.000 1.550 78 H HN 0.327 nan 8.280 nan 0.000 0.547 79 S N 0.747 116.659 115.700 0.353 0.000 2.617 79 S HA 0.035 4.502 4.470 -0.004 0.000 0.269 79 S C 0.058 174.820 174.600 0.269 0.000 1.292 79 S CA -0.817 57.579 58.200 0.326 0.000 1.010 79 S CB 0.816 64.193 63.200 0.296 0.000 0.944 79 S HN 0.294 nan 8.310 nan 0.000 0.536 80 D N 1.825 122.370 120.400 0.243 0.000 2.515 80 D HA 0.035 4.672 4.640 -0.004 0.000 0.232 80 D C -0.111 176.317 176.300 0.213 0.000 1.157 80 D CA 0.851 54.974 54.000 0.205 0.000 0.871 80 D CB 0.325 41.240 40.800 0.192 0.000 1.200 80 D HN 0.322 nan 8.370 nan 0.000 0.466 81 K N 3.027 123.531 120.400 0.172 0.000 2.606 81 K HA 0.255 4.572 4.320 -0.004 0.000 0.196 81 K C -0.013 176.673 176.600 0.145 0.000 1.048 81 K CA -0.520 55.863 56.287 0.160 0.000 1.017 81 K CB 1.376 33.931 32.500 0.091 0.000 1.413 81 K HN 0.151 nan 8.250 nan 0.000 0.568 82 R N 0.277 120.896 120.500 0.197 0.000 2.694 82 R HA 0.107 4.444 4.340 -0.004 0.000 0.268 82 R C 1.076 177.425 176.300 0.082 0.000 1.061 82 R CA 0.032 56.215 56.100 0.138 0.000 1.133 82 R CB 0.522 30.913 30.300 0.150 0.000 1.020 82 R HN 0.543 nan 8.270 nan 0.000 0.475 83 A N 1.624 124.456 122.820 0.019 0.000 2.208 83 A HA -0.040 4.277 4.320 -0.004 0.000 0.209 83 A C 0.254 177.778 177.584 -0.100 0.000 1.161 83 A CA 0.645 52.664 52.037 -0.030 0.000 0.782 83 A CB -0.277 18.708 19.000 -0.026 0.000 0.816 83 A HN 0.805 nan 8.150 nan 0.000 0.477 84 E N -0.910 119.217 120.200 -0.122 0.000 2.363 84 E HA 0.546 4.893 4.350 -0.004 0.000 0.281 84 E C -1.155 175.291 176.600 -0.258 0.000 0.953 84 E CA -0.838 55.422 56.400 -0.232 0.000 0.778 84 E CB 0.981 30.597 29.700 -0.140 0.000 1.220 84 E HN 0.527 nan 8.360 nan 0.000 0.431 85 H N 0.313 119.248 119.070 -0.224 0.000 2.969 85 H HA 0.583 5.136 4.556 -0.004 0.000 0.304 85 H C -0.330 174.885 175.328 -0.187 0.000 1.400 85 H CA -0.568 55.245 56.048 -0.392 0.000 1.182 85 H CB 0.479 29.683 29.762 -0.930 0.000 1.865 85 H HN 0.740 nan 8.280 nan 0.000 0.512 86 G N -0.469 108.385 108.800 0.090 0.000 2.494 86 G HA2 0.219 4.176 3.960 -0.004 0.000 0.270 86 G HA3 0.219 4.176 3.960 -0.004 0.000 0.270 86 G C -0.514 174.557 174.900 0.285 0.000 1.423 86 G CA -0.738 44.450 45.100 0.147 0.000 1.055 86 G HN 0.764 nan 8.290 nan 0.000 0.536 87 Q N -0.361 119.573 119.800 0.223 0.000 2.436 87 Q HA -0.119 4.218 4.340 -0.004 0.000 0.326 87 Q C 0.944 177.115 176.000 0.285 0.000 1.079 87 Q CA 0.051 56.013 55.803 0.265 0.000 1.049 87 Q CB 0.082 28.936 28.738 0.193 0.000 1.047 87 Q HN 0.481 nan 8.270 nan 0.000 0.386 88 F N 5.823 125.903 119.950 0.217 0.000 2.126 88 F HA -0.268 4.256 4.527 -0.005 0.000 0.299 88 F C 1.336 177.217 175.800 0.135 0.000 1.096 88 F CA 2.273 60.346 58.000 0.122 0.000 1.255 88 F CB 0.108 39.188 39.000 0.133 0.000 0.997 88 F HN 0.698 nan 8.300 nan 0.000 0.479 89 N N -0.260 118.580 118.700 0.233 0.000 2.188 89 N HA -0.190 4.547 4.740 -0.004 0.000 0.184 89 N C 1.886 177.399 175.510 0.005 0.000 1.018 89 N CA 1.181 54.299 53.050 0.114 0.000 0.858 89 N CB -0.280 38.324 38.487 0.195 0.000 0.989 89 N HN 0.235 nan 8.380 nan 0.000 0.426 90 R N -0.165 120.365 120.500 0.049 0.000 2.092 90 R HA -0.167 4.170 4.340 -0.004 0.000 0.231 90 R C 2.082 178.408 176.300 0.044 0.000 1.119 90 R CA 0.997 57.122 56.100 0.042 0.000 0.970 90 R CB -0.311 30.019 30.300 0.051 0.000 0.864 90 R HN 0.326 nan 8.270 nan 0.000 0.440 91 Y N 0.501 120.712 120.300 -0.150 0.000 2.133 91 Y HA -0.027 4.520 4.550 -0.004 0.000 0.287 91 Y C 2.049 177.786 175.900 -0.270 0.000 1.134 91 Y CA 1.392 59.367 58.100 -0.208 0.000 1.133 91 Y CB -0.750 37.522 38.460 -0.313 0.000 0.987 91 Y HN 0.138 nan 8.280 nan 0.000 0.502 92 A N 0.716 123.123 122.820 -0.688 0.000 1.972 92 A HA -0.043 4.275 4.320 -0.004 0.000 0.219 92 A C 2.419 179.825 177.584 -0.297 0.000 1.169 92 A CA 1.739 53.377 52.037 -0.666 0.000 0.635 92 A CB -1.426 17.171 19.000 -0.672 0.000 0.810 92 A HN 0.637 nan 8.150 nan 0.000 0.446 93 A N -0.427 122.323 122.820 -0.117 0.000 1.902 93 A HA -0.113 4.204 4.320 -0.004 0.000 0.217 93 A C 2.233 179.894 177.584 0.128 0.000 1.181 93 A CA 1.732 53.843 52.037 0.124 0.000 0.623 93 A CB -0.526 18.609 19.000 0.224 0.000 0.818 93 A HN 0.521 nan 8.150 nan 0.000 0.443 94 M N -0.560 119.070 119.600 0.050 0.000 2.117 94 M HA -0.176 4.301 4.480 -0.004 0.000 0.262 94 M C 2.507 178.758 176.300 -0.081 0.000 1.065 94 M CA 1.483 56.796 55.300 0.021 0.000 1.114 94 M CB -0.411 32.225 32.600 0.060 0.000 1.361 94 M HN 0.498 nan 8.290 nan 0.000 0.408 95 A N -0.000 122.724 122.820 -0.160 0.000 1.930 95 A HA -0.138 4.180 4.320 -0.004 0.000 0.217 95 A C 2.033 179.553 177.584 -0.108 0.000 1.175 95 A CA 1.196 53.139 52.037 -0.157 0.000 0.627 95 A CB -0.640 18.202 19.000 -0.264 0.000 0.815 95 A HN 0.414 nan 8.150 nan 0.000 0.443 96 L N -0.204 120.948 121.223 -0.118 0.000 2.109 96 L HA -0.055 4.282 4.340 -0.004 0.000 0.207 96 L C 2.234 179.063 176.870 -0.069 0.000 1.086 96 L CA 2.470 57.234 54.840 -0.126 0.000 0.760 96 L CB -0.591 41.275 42.059 -0.321 0.000 0.910 96 L HN 0.397 nan 8.230 nan 0.000 0.437 97 K N -0.248 120.090 120.400 -0.104 0.000 2.026 97 K HA -0.062 4.255 4.320 -0.004 0.000 0.208 97 K C 2.024 178.570 176.600 -0.091 0.000 1.048 97 K CA 1.741 57.880 56.287 -0.247 0.000 0.929 97 K CB -1.135 30.919 32.500 -0.742 0.000 0.713 97 K HN 0.300 nan 8.250 nan 0.000 0.439 98 G N 0.975 109.731 108.800 -0.073 0.000 2.440 98 G HA2 -0.252 3.705 3.960 -0.004 0.000 0.218 98 G HA3 -0.252 3.705 3.960 -0.004 0.000 0.218 98 G C 1.461 176.373 174.900 0.020 0.000 1.154 98 G CA 1.083 46.170 45.100 -0.021 0.000 0.767 98 G HN 0.336 nan 8.290 nan 0.000 0.552 99 L N -0.451 120.791 121.223 0.031 0.000 2.056 99 L HA 0.213 4.550 4.340 -0.004 0.000 0.207 99 L C 2.603 179.507 176.870 0.057 0.000 1.078 99 L CA 1.377 56.227 54.840 0.016 0.000 0.749 99 L CB -0.599 41.431 42.059 -0.049 0.000 0.901 99 L HN 0.262 nan 8.230 nan 0.000 0.433 100 F N 0.033 119.914 119.950 -0.115 0.000 2.065 100 F HA -0.307 4.218 4.527 -0.003 0.000 0.298 100 F C 2.338 178.106 175.800 -0.055 0.000 1.112 100 F CA 1.562 59.514 58.000 -0.080 0.000 1.212 100 F CB -0.306 38.684 39.000 -0.017 0.000 0.975 100 F HN 0.193 nan 8.300 nan 0.000 0.476 101 D N -0.369 120.122 120.400 0.150 0.000 2.117 101 D HA -0.215 4.423 4.640 -0.004 0.000 0.197 101 D C 2.070 178.389 176.300 0.031 0.000 0.987 101 D CA 1.124 55.164 54.000 0.066 0.000 0.829 101 D CB -0.575 40.243 40.800 0.031 0.000 0.961 101 D HN 0.359 nan 8.370 nan 0.000 0.460 102 Q N -0.222 119.593 119.800 0.025 0.000 2.119 102 Q HA -0.017 4.321 4.340 -0.004 0.000 0.201 102 Q C 1.921 177.921 176.000 0.001 0.000 0.972 102 Q CA 0.638 56.450 55.803 0.015 0.000 0.847 102 Q CB 0.099 28.851 28.738 0.023 0.000 0.903 102 Q HN 0.276 nan 8.270 nan 0.000 0.433 103 L N -1.180 120.027 121.223 -0.028 0.000 2.591 103 L HA 0.216 4.553 4.340 -0.004 0.000 0.228 103 L C 1.124 177.961 176.870 -0.054 0.000 1.133 103 L CA 0.370 55.179 54.840 -0.050 0.000 0.880 103 L CB 0.146 42.136 42.059 -0.116 0.000 1.033 103 L HN 0.415 nan 8.230 nan 0.000 0.450 104 G N 0.846 109.625 108.800 -0.035 0.000 2.153 104 G HA2 -0.284 3.673 3.960 -0.004 0.000 0.252 104 G HA3 -0.284 3.673 3.960 -0.004 0.000 0.252 104 G C 0.289 175.161 174.900 -0.047 0.000 0.994 104 G CA -0.081 45.004 45.100 -0.025 0.000 0.698 104 G HN 0.265 nan 8.290 nan 0.000 0.521 105 L N -0.100 121.060 121.223 -0.105 0.000 2.456 105 L HA 0.494 4.831 4.340 -0.004 0.000 0.272 105 L C 1.770 178.626 176.870 -0.025 0.000 1.189 105 L CA 0.287 55.023 54.840 -0.173 0.000 0.846 105 L CB 0.505 42.237 42.059 -0.544 0.000 1.111 105 L HN 0.195 nan 8.230 nan 0.000 0.475 106 G N 2.208 111.009 108.800 0.001 0.000 2.593 106 G HA2 0.105 4.063 3.960 -0.004 0.000 0.212 106 G HA3 0.105 4.063 3.960 -0.004 0.000 0.212 106 G C 0.064 175.071 174.900 0.179 0.000 1.934 106 G CA -0.174 44.977 45.100 0.085 0.000 0.861 106 G HN 0.553 nan 8.290 nan 0.000 0.629 107 R N 0.028 120.605 120.500 0.128 0.000 2.288 107 R HA 0.566 4.903 4.340 -0.004 0.000 0.326 107 R C -1.781 174.591 176.300 0.121 0.000 0.959 107 R CA -0.186 56.012 56.100 0.164 0.000 0.834 107 R CB 1.477 31.837 30.300 0.100 0.000 1.157 107 R HN 0.154 nan 8.270 nan 0.000 0.470 108 V N 6.554 126.582 119.914 0.190 0.000 2.735 108 V HA 0.503 4.620 4.120 -0.004 0.000 0.310 108 V C -2.158 173.981 176.094 0.076 0.000 1.061 108 V CA -2.096 60.246 62.300 0.070 0.000 0.913 108 V CB 2.173 33.953 31.823 -0.072 0.000 1.005 108 V HN 0.787 nan 8.190 nan 0.000 0.428 109 P HA 0.403 nan 4.420 nan 0.000 0.274 109 P C -1.361 175.912 177.300 -0.046 0.000 1.231 109 P CA -0.208 62.873 63.100 -0.032 0.000 0.790 109 P CB 1.002 32.631 31.700 -0.119 0.000 0.951 110 L N 1.375 122.590 121.223 -0.014 0.000 2.385 110 L HA 0.525 4.862 4.340 -0.004 0.000 0.273 110 L C -0.374 176.483 176.870 -0.022 0.000 0.990 110 L CA -1.140 53.677 54.840 -0.038 0.000 0.821 110 L CB 2.297 44.338 42.059 -0.030 0.000 1.279 110 L HN 0.028 nan 8.230 nan 0.000 0.412 111 V N 1.596 121.477 119.914 -0.054 0.000 2.357 111 V HA 0.816 4.933 4.120 -0.004 0.000 0.284 111 V C 0.274 176.388 176.094 0.034 0.000 1.018 111 V CA -0.332 61.967 62.300 -0.001 0.000 0.841 111 V CB 1.489 33.288 31.823 -0.040 0.000 0.991 111 V HN 0.899 nan 8.190 nan 0.000 0.437 112 G N 4.168 113.015 108.800 0.077 0.000 2.719 112 G HA2 0.564 4.521 3.960 -0.004 0.000 0.298 112 G HA3 0.564 4.521 3.960 -0.004 0.000 0.298 112 G C -1.165 173.765 174.900 0.049 0.000 1.433 112 G CA -0.714 44.435 45.100 0.082 0.000 1.034 112 G HN 0.652 nan 8.290 nan 0.000 0.517 113 N N 1.020 119.736 118.700 0.027 0.000 2.370 113 N HA 0.699 5.437 4.740 -0.004 0.000 0.303 113 N C 0.802 176.248 175.510 -0.106 0.000 1.103 113 N CA 0.406 53.392 53.050 -0.107 0.000 0.848 113 N CB 1.940 40.291 38.487 -0.226 0.000 1.235 113 N HN 1.493 nan 8.380 nan 0.000 0.496 114 A N 0.933 123.686 122.820 -0.113 0.000 5.395 114 A HA -0.352 3.966 4.320 -0.004 0.000 0.324 114 A C 1.317 178.940 177.584 0.065 0.000 1.813 114 A CA 1.580 53.645 52.037 0.048 0.000 0.714 114 A CB -1.795 17.305 19.000 0.167 0.000 1.374 114 A HN 0.936 nan 8.150 nan 0.000 0.390 115 L N 0.339 121.609 121.223 0.079 0.000 2.043 115 L HA 0.000 4.338 4.340 -0.004 0.000 0.212 115 L C 2.576 179.469 176.870 0.038 0.000 1.075 115 L CA 3.467 58.349 54.840 0.070 0.000 0.752 115 L CB -1.115 40.947 42.059 0.005 0.000 0.891 115 L HN 1.143 nan 8.230 nan 0.000 0.432 116 G N -1.639 107.125 108.800 -0.060 0.000 2.443 116 G HA2 -0.154 3.803 3.960 -0.004 0.000 0.219 116 G HA3 -0.154 3.803 3.960 -0.004 0.000 0.219 116 G C 1.484 176.379 174.900 -0.009 0.000 1.131 116 G CA 0.533 45.585 45.100 -0.081 0.000 0.775 116 G HN 0.599 nan 8.290 nan 0.000 0.547 117 G N 0.786 109.591 108.800 0.009 0.000 2.403 117 G HA2 0.099 4.057 3.960 -0.004 0.000 0.216 117 G HA3 0.099 4.057 3.960 -0.004 0.000 0.216 117 G C 1.745 176.685 174.900 0.066 0.000 1.154 117 G CA 1.187 46.304 45.100 0.028 0.000 0.784 117 G HN 0.499 nan 8.290 nan 0.000 0.538 118 G N 0.248 109.103 108.800 0.092 0.000 2.422 118 G HA2 -0.140 3.817 3.960 -0.004 0.000 0.218 118 G HA3 -0.140 3.817 3.960 -0.004 0.000 0.218 118 G C 1.803 176.776 174.900 0.122 0.000 1.146 118 G CA 1.716 46.894 45.100 0.130 0.000 0.769 118 G HN 0.379 nan 8.290 nan 0.000 0.547 119 T N 1.444 116.059 114.554 0.103 0.000 2.812 119 T HA 0.116 4.463 4.350 -0.004 0.000 0.264 119 T C 2.848 177.591 174.700 0.072 0.000 1.042 119 T CA 1.268 63.412 62.100 0.074 0.000 1.140 119 T CB -0.328 68.554 68.868 0.022 0.000 0.870 119 T HN 0.362 nan 8.240 nan 0.000 0.445 120 A N 1.205 124.052 122.820 0.044 0.000 1.892 120 A HA -0.107 4.211 4.320 -0.004 0.000 0.218 120 A C 2.568 180.229 177.584 0.127 0.000 1.188 120 A CA 1.724 53.791 52.037 0.051 0.000 0.631 120 A CB -1.141 17.878 19.000 0.031 0.000 0.822 120 A HN 0.354 nan 8.150 nan 0.000 0.447 121 V N -0.194 119.785 119.914 0.108 0.000 2.295 121 V HA -0.232 3.885 4.120 -0.004 0.000 0.246 121 V C 2.642 178.788 176.094 0.086 0.000 1.049 121 V CA 2.341 64.701 62.300 0.101 0.000 1.024 121 V CB -0.847 31.034 31.823 0.097 0.000 0.648 121 V HN 0.614 nan 8.190 nan 0.000 0.447 122 R N -0.045 120.508 120.500 0.088 0.000 2.105 122 R HA -0.191 4.146 4.340 -0.004 0.000 0.239 122 R C 2.022 178.350 176.300 0.046 0.000 1.135 122 R CA 1.838 57.967 56.100 0.048 0.000 0.967 122 R CB -0.845 29.493 30.300 0.063 0.000 0.861 122 R HN 0.511 nan 8.270 nan 0.000 0.442 123 F N 0.061 120.000 119.950 -0.018 0.000 2.146 123 F HA -0.003 4.522 4.527 -0.004 0.000 0.298 123 F C 1.983 177.784 175.800 0.002 0.000 1.096 123 F CA 1.489 59.505 58.000 0.028 0.000 1.275 123 F CB -0.469 38.505 39.000 -0.043 0.000 1.008 123 F HN 0.109 nan 8.300 nan 0.000 0.480 124 A N 0.237 123.154 122.820 0.162 0.000 2.015 124 A HA -0.076 4.241 4.320 -0.004 0.000 0.219 124 A C 2.164 179.700 177.584 -0.080 0.000 1.163 124 A CA 1.629 53.702 52.037 0.059 0.000 0.646 124 A CB -0.933 18.131 19.000 0.107 0.000 0.806 124 A HN 0.516 nan 8.150 nan 0.000 0.448 125 L N -1.134 120.021 121.223 -0.112 0.000 2.168 125 L HA -0.034 4.304 4.340 -0.004 0.000 0.203 125 L C 1.792 178.490 176.870 -0.286 0.000 1.078 125 L CA 0.920 55.658 54.840 -0.170 0.000 0.780 125 L CB -0.395 41.579 42.059 -0.142 0.000 0.939 125 L HN 0.183 nan 8.230 nan 0.000 0.451 126 D N -0.614 119.535 120.400 -0.418 0.000 2.183 126 D HA -0.102 4.535 4.640 -0.004 0.000 0.203 126 D C 0.047 175.719 176.300 -1.046 0.000 0.969 126 D CA 1.342 54.888 54.000 -0.757 0.000 0.842 126 D CB 0.133 40.352 40.800 -0.969 0.000 0.957 126 D HN 0.285 nan 8.370 nan 0.000 0.484 127 Y N -0.992 119.036 120.300 -0.454 0.000 2.511 127 Y HA 0.289 4.837 4.550 -0.003 0.000 0.356 127 Y C -1.821 173.844 175.900 -0.393 0.000 1.002 127 Y CA -2.109 55.690 58.100 -0.501 0.000 1.127 127 Y CB 1.195 39.145 38.460 -0.849 0.000 1.137 127 Y HN -0.094 nan 8.280 nan 0.000 0.652 128 P HA -0.249 nan 4.420 nan 0.000 0.217 128 P C 1.480 178.755 177.300 -0.041 0.000 1.148 128 P CA 2.016 65.055 63.100 -0.101 0.000 0.828 128 P CB 0.400 32.041 31.700 -0.098 0.000 0.783 129 A N -0.527 122.275 122.820 -0.030 0.000 2.067 129 A HA -0.085 4.233 4.320 -0.004 0.000 0.217 129 A C 2.026 179.644 177.584 0.057 0.000 1.156 129 A CA 0.914 52.957 52.037 0.010 0.000 0.683 129 A CB -0.543 18.463 19.000 0.010 0.000 0.808 129 A HN 0.005 nan 8.150 nan 0.000 0.455 130 R N -0.192 120.343 120.500 0.058 0.000 2.280 130 R HA 0.292 4.630 4.340 -0.004 0.000 0.195 130 R C 0.458 176.976 176.300 0.363 0.000 0.935 130 R CA 0.750 56.969 56.100 0.200 0.000 1.033 130 R CB -0.787 29.581 30.300 0.113 0.000 0.964 130 R HN 0.383 nan 8.270 nan 0.000 0.489 131 A N 0.767 123.742 122.820 0.259 0.000 2.288 131 A HA 0.681 4.998 4.320 -0.004 0.000 0.320 131 A C 0.543 178.221 177.584 0.157 0.000 1.217 131 A CA -0.268 51.937 52.037 0.280 0.000 0.840 131 A CB 1.081 20.259 19.000 0.297 0.000 1.179 131 A HN 0.219 nan 8.150 nan 0.000 0.504 132 G N 1.084 109.962 108.800 0.131 0.000 2.829 132 G HA2 0.420 4.377 3.960 -0.004 0.000 0.173 132 G HA3 0.420 4.377 3.960 -0.004 0.000 0.173 132 G C 0.113 175.050 174.900 0.062 0.000 1.476 132 G CA -0.908 44.233 45.100 0.067 0.000 1.072 132 G HN 0.839 nan 8.290 nan 0.000 0.577 133 R N -0.639 119.874 120.500 0.022 0.000 2.698 133 R HA 0.245 4.582 4.340 -0.004 0.000 0.266 133 R C -0.579 175.807 176.300 0.143 0.000 1.026 133 R CA 0.317 56.457 56.100 0.066 0.000 1.102 133 R CB 0.188 30.439 30.300 -0.081 0.000 0.978 133 R HN 0.202 nan 8.270 nan 0.000 0.436 134 L N 2.277 123.639 121.223 0.231 0.000 2.346 134 L HA 0.494 4.831 4.340 -0.004 0.000 0.276 134 L C -0.659 176.320 176.870 0.182 0.000 1.006 134 L CA -1.102 53.842 54.840 0.173 0.000 0.817 134 L CB 2.026 44.164 42.059 0.132 0.000 1.272 134 L HN 0.281 nan 8.230 nan 0.000 0.421 135 V N 4.821 124.800 119.914 0.109 0.000 2.378 135 V HA 0.473 4.590 4.120 -0.004 0.000 0.288 135 V C -0.223 175.911 176.094 0.066 0.000 1.016 135 V CA -0.342 61.984 62.300 0.044 0.000 0.840 135 V CB 1.798 33.654 31.823 0.056 0.000 0.994 135 V HN 0.507 nan 8.190 nan 0.000 0.431 136 L N 6.046 127.293 121.223 0.040 0.000 2.372 136 L HA 0.641 4.979 4.340 -0.004 0.000 0.274 136 L C -0.777 176.052 176.870 -0.069 0.000 0.988 136 L CA -0.566 54.280 54.840 0.010 0.000 0.833 136 L CB 1.862 43.934 42.059 0.021 0.000 1.236 136 L HN 0.532 nan 8.230 nan 0.000 0.410 137 M N 2.216 121.745 119.600 -0.118 0.000 2.129 137 M HA 0.436 4.914 4.480 -0.004 0.000 0.348 137 M C 0.941 176.959 176.300 -0.471 0.000 1.116 137 M CA -0.167 54.984 55.300 -0.248 0.000 1.022 137 M CB 1.498 33.974 32.600 -0.206 0.000 1.599 137 M HN 0.672 nan 8.290 nan 0.000 0.449 138 G N 3.611 111.874 108.800 -0.896 0.000 2.424 138 G HA2 -0.180 3.777 3.960 -0.004 0.000 0.294 138 G HA3 -0.180 3.777 3.960 -0.004 0.000 0.294 138 G C -2.481 172.115 174.900 -0.506 0.000 0.939 138 G CA -0.706 43.737 45.100 -1.096 0.000 1.143 138 G HN 0.464 nan 8.290 nan 0.000 0.507 139 P HA 0.342 nan 4.420 nan 0.000 0.271 139 P C 0.922 178.269 177.300 0.078 0.000 1.216 139 P CA 0.640 63.678 63.100 -0.105 0.000 0.776 139 P CB 1.059 32.733 31.700 -0.044 0.000 0.881 140 G N 0.491 109.368 108.800 0.129 0.000 2.543 140 G HA2 0.452 4.410 3.960 -0.004 0.000 0.290 140 G HA3 0.452 4.410 3.960 -0.004 0.000 0.290 140 G C 0.884 175.905 174.900 0.202 0.000 1.310 140 G CA -0.143 45.068 45.100 0.185 0.000 1.025 140 G HN 0.720 nan 8.290 nan 0.000 0.502 141 G N -0.591 108.346 108.800 0.229 0.000 3.639 141 G HA2 -0.253 3.704 3.960 -0.004 0.000 0.224 141 G HA3 -0.253 3.704 3.960 -0.004 0.000 0.224 141 G C 1.383 176.450 174.900 0.278 0.000 1.339 141 G CA 1.592 46.834 45.100 0.237 0.000 0.933 141 G HN 1.735 nan 8.290 nan 0.000 0.568 142 L N 1.462 122.843 121.223 0.264 0.000 2.558 142 L HA 0.574 4.911 4.340 -0.004 0.000 0.225 142 L C 1.277 178.360 176.870 0.354 0.000 1.128 142 L CA 0.678 55.700 54.840 0.304 0.000 0.868 142 L CB -0.667 41.536 42.059 0.240 0.000 1.006 142 L HN 0.811 nan 8.230 nan 0.000 0.454 143 S N 0.586 116.486 115.700 0.334 0.000 2.562 143 S HA 0.649 5.117 4.470 -0.004 0.000 0.275 143 S C -0.248 174.441 174.600 0.148 0.000 1.281 143 S CA -0.528 57.842 58.200 0.284 0.000 1.045 143 S CB 1.657 65.087 63.200 0.383 0.000 0.962 143 S HN 0.348 nan 8.310 nan 0.000 0.503 144 I N 1.643 122.182 120.570 -0.052 0.000 2.500 144 I HA 0.339 4.507 4.170 -0.004 0.000 0.286 144 I C -1.380 174.604 176.117 -0.222 0.000 1.063 144 I CA -0.787 60.340 61.300 -0.288 0.000 1.062 144 I CB 1.345 38.814 38.000 -0.885 0.000 1.223 144 I HN 0.567 nan 8.210 nan 0.000 0.435 145 N N 8.505 127.119 118.700 -0.144 0.000 2.549 145 N HA 0.171 4.909 4.740 -0.004 0.000 0.267 145 N C 1.071 176.470 175.510 -0.183 0.000 1.182 145 N CA 0.008 52.995 53.050 -0.105 0.000 1.019 145 N CB 0.985 39.453 38.487 -0.031 0.000 1.380 145 N HN 0.719 nan 8.380 nan 0.000 0.505 146 L N 0.063 121.122 121.223 -0.274 0.000 2.187 146 L HA -0.128 4.209 4.340 -0.004 0.000 0.213 146 L C 0.870 177.377 176.870 -0.606 0.000 1.100 146 L CA 1.370 55.916 54.840 -0.491 0.000 0.765 146 L CB -0.201 41.473 42.059 -0.641 0.000 0.904 146 L HN 0.352 nan 8.230 nan 0.000 0.437 147 F N -0.950 118.946 119.950 -0.090 0.000 2.619 147 F HA 0.322 4.846 4.527 -0.004 0.000 0.281 147 F C 1.456 177.224 175.800 -0.054 0.000 1.065 147 F CA -0.388 57.570 58.000 -0.069 0.000 1.304 147 F CB -0.208 38.752 39.000 -0.066 0.000 1.059 147 F HN -0.227 nan 8.300 nan 0.000 0.648 148 A N 2.085 124.971 122.820 0.109 0.000 2.409 148 A HA 0.461 4.778 4.320 -0.004 0.000 0.267 148 A C -2.340 175.255 177.584 0.019 0.000 1.127 148 A CA -1.239 50.833 52.037 0.058 0.000 0.795 148 A CB -0.656 18.372 19.000 0.047 0.000 1.061 148 A HN -0.072 nan 8.150 nan 0.000 0.502 149 P HA 0.161 nan 4.420 nan 0.000 0.268 149 P C -0.748 176.550 177.300 -0.003 0.000 1.205 149 P CA 0.151 63.252 63.100 0.002 0.000 0.771 149 P CB 0.614 32.318 31.700 0.006 0.000 0.858 150 D N 2.819 123.211 120.400 -0.013 0.000 2.185 150 D HA 0.325 4.962 4.640 -0.004 0.000 0.247 150 D C -1.921 174.369 176.300 -0.017 0.000 1.027 150 D CA -1.056 52.935 54.000 -0.015 0.000 0.861 150 D CB 0.623 41.409 40.800 -0.023 0.000 1.202 150 D HN 0.261 nan 8.370 nan 0.000 0.453 151 P HA 0.140 nan 4.420 nan 0.000 0.275 151 P C 0.055 177.356 177.300 0.002 0.000 1.227 151 P CA -0.448 62.644 63.100 -0.013 0.000 0.781 151 P CB 0.312 32.005 31.700 -0.012 0.000 0.906 152 T N -2.066 112.492 114.554 0.008 0.000 2.748 152 T HA 0.022 4.369 4.350 -0.004 0.000 0.304 152 T C 1.171 175.881 174.700 0.017 0.000 1.041 152 T CA -0.357 61.750 62.100 0.012 0.000 1.033 152 T CB 0.732 69.607 68.868 0.011 0.000 0.995 152 T HN 0.568 nan 8.240 nan 0.000 0.536 153 E N 1.061 121.268 120.200 0.012 0.000 2.070 153 E HA -0.156 4.192 4.350 -0.004 0.000 0.197 153 E C 2.301 178.919 176.600 0.029 0.000 1.004 153 E CA 1.503 57.913 56.400 0.016 0.000 0.805 153 E CB -0.988 28.712 29.700 0.001 0.000 0.744 153 E HN 0.906 nan 8.360 nan 0.000 0.451 154 G N 0.392 109.193 108.800 0.001 0.000 2.440 154 G HA2 -0.251 3.706 3.960 -0.004 0.000 0.218 154 G HA3 -0.251 3.706 3.960 -0.004 0.000 0.218 154 G C 1.658 176.634 174.900 0.127 0.000 1.154 154 G CA 1.037 46.142 45.100 0.008 0.000 0.767 154 G HN 0.250 nan 8.290 nan 0.000 0.552 155 V N 0.662 120.625 119.914 0.082 0.000 2.358 155 V HA -0.131 3.986 4.120 -0.004 0.000 0.246 155 V C 2.787 178.945 176.094 0.106 0.000 1.047 155 V CA 2.043 64.404 62.300 0.100 0.000 1.035 155 V CB -0.353 31.497 31.823 0.043 0.000 0.658 155 V HN 0.340 nan 8.190 nan 0.000 0.452 156 K N -0.147 120.302 120.400 0.081 0.000 2.057 156 K HA -0.130 4.187 4.320 -0.004 0.000 0.207 156 K C 2.360 179.026 176.600 0.111 0.000 1.049 156 K CA 1.153 57.485 56.287 0.076 0.000 0.931 156 K CB -0.238 32.294 32.500 0.053 0.000 0.714 156 K HN 0.391 nan 8.250 nan 0.000 0.440 157 R N 0.688 121.282 120.500 0.155 0.000 2.120 157 R HA -0.111 4.227 4.340 -0.004 0.000 0.234 157 R C 2.348 178.779 176.300 0.218 0.000 1.123 157 R CA 0.800 57.029 56.100 0.215 0.000 0.975 157 R CB -0.480 29.983 30.300 0.271 0.000 0.866 157 R HN 0.148 nan 8.270 nan 0.000 0.446 158 L N 0.880 122.214 121.223 0.185 0.000 2.093 158 L HA -0.039 4.298 4.340 -0.004 0.000 0.208 158 L C 2.014 178.909 176.870 0.042 0.000 1.085 158 L CA 1.689 56.467 54.840 -0.104 0.000 0.755 158 L CB -0.404 41.609 42.059 -0.075 0.000 0.904 158 L HN -0.060 nan 8.230 nan 0.000 0.435 159 S N -0.399 115.358 115.700 0.096 0.000 2.368 159 S HA -0.218 4.250 4.470 -0.004 0.000 0.225 159 S C 1.966 176.618 174.600 0.087 0.000 1.030 159 S CA 1.543 59.803 58.200 0.099 0.000 0.999 159 S CB -0.280 62.974 63.200 0.090 0.000 0.844 159 S HN 0.460 nan 8.310 nan 0.000 0.459 160 K N 0.267 120.726 120.400 0.097 0.000 2.026 160 K HA -0.110 4.207 4.320 -0.004 0.000 0.208 160 K C 1.908 178.564 176.600 0.093 0.000 1.048 160 K CA 1.343 57.682 56.287 0.086 0.000 0.929 160 K CB -0.282 32.276 32.500 0.097 0.000 0.713 160 K HN 0.351 nan 8.250 nan 0.000 0.439 161 F N 1.414 121.360 119.950 -0.008 0.000 2.171 161 F HA -0.172 4.353 4.527 -0.005 0.000 0.300 161 F C 1.966 177.759 175.800 -0.013 0.000 1.090 161 F CA 1.593 59.587 58.000 -0.011 0.000 1.293 161 F CB -0.156 38.807 39.000 -0.063 0.000 1.013 161 F HN -0.014 nan 8.300 nan 0.000 0.486 162 S N 0.036 115.768 115.700 0.054 0.000 2.399 162 S HA -0.171 4.297 4.470 -0.004 0.000 0.231 162 S C 2.089 176.626 174.600 -0.104 0.000 1.022 162 S CA 1.473 59.656 58.200 -0.028 0.000 0.983 162 S CB -0.705 62.526 63.200 0.053 0.000 0.803 162 S HN 0.456 nan 8.310 nan 0.000 0.480 163 V N -2.098 117.770 119.914 -0.076 0.000 2.992 163 V HA 0.583 4.700 4.120 -0.004 0.000 0.250 163 V C 0.740 176.770 176.094 -0.107 0.000 1.090 163 V CA 0.493 62.752 62.300 -0.070 0.000 1.101 163 V CB -0.511 31.298 31.823 -0.024 0.000 0.743 163 V HN 0.361 nan 8.190 nan 0.000 0.468 164 A N 1.477 124.207 122.820 -0.149 0.000 2.815 164 A HA 0.755 5.073 4.320 -0.004 0.000 0.318 164 A C -3.017 174.397 177.584 -0.283 0.000 1.186 164 A CA -1.200 50.749 52.037 -0.147 0.000 0.754 164 A CB 0.673 19.638 19.000 -0.059 0.000 1.151 164 A HN 0.301 nan 8.150 nan 0.000 0.452 165 P HA 0.172 nan 4.420 nan 0.000 0.237 165 P C 0.218 177.492 177.300 -0.043 0.000 1.788 165 P CA 0.437 63.071 63.100 -0.776 0.000 1.061 165 P CB 0.097 31.409 31.700 -0.647 0.000 1.967 166 T N -2.074 112.537 114.554 0.095 0.000 2.945 166 T HA 0.370 4.717 4.350 -0.004 0.000 0.286 166 T C 1.256 175.946 174.700 -0.017 0.000 1.025 166 T CA -1.007 61.167 62.100 0.123 0.000 1.039 166 T CB 1.887 70.768 68.868 0.022 0.000 1.068 166 T HN 0.030 nan 8.240 nan 0.000 0.497 167 R N 0.325 120.448 120.500 -0.627 0.000 2.091 167 R HA -0.123 4.214 4.340 -0.004 0.000 0.238 167 R C 2.172 178.334 176.300 -0.229 0.000 1.136 167 R CA 1.767 57.389 56.100 -0.795 0.000 0.959 167 R CB -0.265 29.566 30.300 -0.782 0.000 0.856 167 R HN 0.900 nan 8.270 nan 0.000 0.437 168 E N -0.012 120.114 120.200 -0.123 0.000 2.058 168 E HA -0.201 4.147 4.350 -0.004 0.000 0.194 168 E C 1.613 178.238 176.600 0.042 0.000 0.997 168 E CA 1.356 57.736 56.400 -0.033 0.000 0.801 168 E CB 0.007 29.695 29.700 -0.019 0.000 0.746 168 E HN 0.378 nan 8.360 nan 0.000 0.450 169 N N 0.609 119.378 118.700 0.115 0.000 2.244 169 N HA -0.150 4.588 4.740 -0.004 0.000 0.183 169 N C 1.805 177.470 175.510 0.259 0.000 1.016 169 N CA 0.534 53.712 53.050 0.212 0.000 0.866 169 N CB -0.249 38.403 38.487 0.275 0.000 0.980 169 N HN 0.133 nan 8.380 nan 0.000 0.430 170 L N 1.616 122.985 121.223 0.243 0.000 2.072 170 L HA -0.057 4.281 4.340 -0.004 0.000 0.205 170 L C 2.246 179.183 176.870 0.111 0.000 1.079 170 L CA 1.569 56.439 54.840 0.049 0.000 0.752 170 L CB -0.528 41.506 42.059 -0.042 0.000 0.906 170 L HN 0.151 nan 8.230 nan 0.000 0.436 171 E N -0.488 119.747 120.200 0.059 0.000 2.077 171 E HA -0.247 4.100 4.350 -0.004 0.000 0.193 171 E C 2.089 178.705 176.600 0.026 0.000 0.989 171 E CA 1.288 57.705 56.400 0.028 0.000 0.800 171 E CB -0.194 29.502 29.700 -0.007 0.000 0.746 171 E HN 0.569 nan 8.360 nan 0.000 0.452 172 A N 0.430 123.284 122.820 0.056 0.000 1.933 172 A HA -0.160 4.158 4.320 -0.004 0.000 0.218 172 A C 2.025 179.643 177.584 0.057 0.000 1.175 172 A CA 1.338 53.402 52.037 0.045 0.000 0.628 172 A CB -0.891 18.149 19.000 0.066 0.000 0.814 172 A HN 0.546 nan 8.150 nan 0.000 0.444 173 F N 0.661 120.591 119.950 -0.033 0.000 2.075 173 F HA -0.130 4.394 4.527 -0.005 0.000 0.297 173 F C 1.850 177.589 175.800 -0.102 0.000 1.113 173 F CA 1.775 59.745 58.000 -0.050 0.000 1.218 173 F CB -0.439 38.534 39.000 -0.046 0.000 0.984 173 F HN 0.132 nan 8.300 nan 0.000 0.472 174 L N 0.106 121.205 121.223 -0.207 0.000 2.083 174 L HA -0.189 4.148 4.340 -0.004 0.000 0.209 174 L C 2.580 179.177 176.870 -0.455 0.000 1.083 174 L CA 1.337 55.941 54.840 -0.393 0.000 0.752 174 L CB -0.622 41.383 42.059 -0.090 0.000 0.899 174 L HN 0.065 nan 8.230 nan 0.000 0.433 175 R N -0.300 120.036 120.500 -0.273 0.000 2.237 175 R HA -0.092 4.246 4.340 -0.004 0.000 0.219 175 R C 1.702 177.839 176.300 -0.272 0.000 1.080 175 R CA 1.247 57.206 56.100 -0.235 0.000 0.995 175 R CB -0.136 30.082 30.300 -0.135 0.000 0.875 175 R HN 0.397 nan 8.270 nan 0.000 0.462 176 V N -2.724 116.994 119.914 -0.328 0.000 3.514 176 V HA 0.142 4.259 4.120 -0.004 0.000 0.301 176 V C 1.361 177.203 176.094 -0.421 0.000 1.346 176 V CA 0.272 62.395 62.300 -0.295 0.000 1.156 176 V CB 0.375 32.076 31.823 -0.204 0.000 1.029 176 V HN 0.078 nan 8.190 nan 0.000 0.428 177 M N 1.534 120.746 119.600 -0.647 0.000 2.514 177 M HA 0.312 4.789 4.480 -0.004 0.000 0.258 177 M C 0.656 176.525 176.300 -0.718 0.000 1.119 177 M CA 0.863 55.634 55.300 -0.883 0.000 1.111 177 M CB 0.447 32.021 32.600 -1.711 0.000 1.390 177 M HN 0.558 nan 8.290 nan 0.000 0.475 178 V N -3.737 115.888 119.914 -0.481 0.000 3.040 178 V HA 0.354 4.472 4.120 -0.004 0.000 0.312 178 V C 0.545 176.599 176.094 -0.067 0.000 1.115 178 V CA -1.033 61.125 62.300 -0.236 0.000 0.998 178 V CB 1.617 33.311 31.823 -0.216 0.000 1.042 178 V HN 0.213 nan 8.190 nan 0.000 0.433 179 Y N 1.204 121.455 120.300 -0.082 0.000 2.176 179 Y HA 0.173 4.721 4.550 -0.005 0.000 0.291 179 Y C 1.364 177.238 175.900 -0.043 0.000 1.122 179 Y CA 1.761 59.834 58.100 -0.045 0.000 1.128 179 Y CB 0.186 38.643 38.460 -0.006 0.000 1.005 179 Y HN 0.844 nan 8.280 nan 0.000 0.509 180 D N 1.172 121.546 120.400 -0.044 0.000 2.435 180 D HA 0.057 4.695 4.640 -0.004 0.000 0.230 180 D C 0.463 176.700 176.300 -0.105 0.000 1.215 180 D CA 0.159 54.090 54.000 -0.116 0.000 0.947 180 D CB 0.395 41.204 40.800 0.014 0.000 1.048 180 D HN 0.318 nan 8.370 nan 0.000 0.512 181 K N 1.955 122.263 120.400 -0.154 0.000 2.442 181 K HA -0.096 4.222 4.320 -0.004 0.000 0.198 181 K C 1.028 177.579 176.600 -0.081 0.000 1.044 181 K CA 0.363 56.575 56.287 -0.125 0.000 0.948 181 K CB 0.205 32.626 32.500 -0.133 0.000 0.762 181 K HN 0.287 nan 8.250 nan 0.000 0.472 182 N N 1.025 119.687 118.700 -0.064 0.000 2.453 182 N HA -0.091 4.647 4.740 -0.004 0.000 0.183 182 N C 1.385 176.887 175.510 -0.013 0.000 1.041 182 N CA 0.746 53.775 53.050 -0.034 0.000 0.900 182 N CB -0.044 38.427 38.487 -0.026 0.000 0.961 182 N HN 0.205 nan 8.380 nan 0.000 0.443 183 L N 0.065 121.283 121.223 -0.008 0.000 2.376 183 L HA 0.020 4.358 4.340 -0.004 0.000 0.219 183 L C 0.144 177.034 176.870 0.033 0.000 1.133 183 L CA 0.392 55.248 54.840 0.027 0.000 0.816 183 L CB -0.009 42.083 42.059 0.056 0.000 0.933 183 L HN 0.029 nan 8.230 nan 0.000 0.449 184 I N 1.278 121.844 120.570 -0.007 0.000 2.224 184 I HA 0.059 4.226 4.170 -0.004 0.000 0.293 184 I C 0.881 177.001 176.117 0.005 0.000 1.155 184 I CA 0.094 61.392 61.300 -0.003 0.000 1.297 184 I CB -0.760 37.206 38.000 -0.056 0.000 1.487 184 I HN 0.080 nan 8.210 nan 0.000 0.564 185 T N 2.825 117.394 114.554 0.024 0.000 2.874 185 T HA 0.385 4.732 4.350 -0.004 0.000 0.281 185 T C -1.637 173.077 174.700 0.024 0.000 0.994 185 T CA -1.619 60.493 62.100 0.019 0.000 1.015 185 T CB 1.526 70.407 68.868 0.022 0.000 1.028 185 T HN 0.131 nan 8.240 nan 0.000 0.523 186 P HA -0.073 nan 4.420 nan 0.000 0.216 186 P C 1.221 178.541 177.300 0.034 0.000 1.150 186 P CA 1.060 64.171 63.100 0.019 0.000 0.837 186 P CB 0.059 31.766 31.700 0.013 0.000 0.786 187 E N -0.764 119.457 120.200 0.035 0.000 2.051 187 E HA -0.159 4.189 4.350 -0.004 0.000 0.192 187 E C 1.850 178.484 176.600 0.057 0.000 0.991 187 E CA 0.777 57.202 56.400 0.042 0.000 0.799 187 E CB -1.245 28.475 29.700 0.034 0.000 0.748 187 E HN 0.093 nan 8.360 nan 0.000 0.449 188 L N 0.329 121.588 121.223 0.059 0.000 2.046 188 L HA -0.144 4.193 4.340 -0.004 0.000 0.208 188 L C 2.036 178.967 176.870 0.100 0.000 1.077 188 L CA 1.485 56.374 54.840 0.081 0.000 0.747 188 L CB -0.561 41.556 42.059 0.097 0.000 0.896 188 L HN 0.032 nan 8.230 nan 0.000 0.432 189 V N 0.094 120.059 119.914 0.085 0.000 2.295 189 V HA -0.294 3.824 4.120 -0.004 0.000 0.246 189 V C 2.353 178.526 176.094 0.132 0.000 1.049 189 V CA 2.022 64.377 62.300 0.092 0.000 1.024 189 V CB -0.854 30.995 31.823 0.042 0.000 0.648 189 V HN 0.442 nan 8.190 nan 0.000 0.447 190 D N -0.616 119.851 120.400 0.112 0.000 2.117 190 D HA -0.186 4.451 4.640 -0.004 0.000 0.197 190 D C 2.200 178.601 176.300 0.169 0.000 0.987 190 D CA 1.225 55.316 54.000 0.152 0.000 0.829 190 D CB -0.322 40.539 40.800 0.102 0.000 0.961 190 D HN 0.396 nan 8.370 nan 0.000 0.460 191 Q N 0.648 120.519 119.800 0.118 0.000 2.050 191 Q HA -0.141 4.196 4.340 -0.004 0.000 0.202 191 Q C 2.084 178.145 176.000 0.101 0.000 0.980 191 Q CA 1.098 56.956 55.803 0.093 0.000 0.840 191 Q CB 0.100 28.879 28.738 0.069 0.000 0.898 191 Q HN 0.130 nan 8.270 nan 0.000 0.424 192 R N -0.312 120.262 120.500 0.124 0.000 2.092 192 R HA -0.104 4.233 4.340 -0.004 0.000 0.231 192 R C 2.154 178.535 176.300 0.135 0.000 1.119 192 R CA 0.843 57.014 56.100 0.119 0.000 0.970 192 R CB -1.005 29.382 30.300 0.145 0.000 0.864 192 R HN 0.294 nan 8.270 nan 0.000 0.440 193 F N 1.603 121.578 119.950 0.042 0.000 2.171 193 F HA -0.103 4.421 4.527 -0.004 0.000 0.300 193 F C 2.191 178.043 175.800 0.087 0.000 1.090 193 F CA 1.057 59.100 58.000 0.072 0.000 1.293 193 F CB -0.341 38.714 39.000 0.092 0.000 1.013 193 F HN 0.021 nan 8.300 nan 0.000 0.486 194 A N 0.321 123.139 122.820 -0.004 0.000 1.933 194 A HA -0.127 4.191 4.320 -0.004 0.000 0.218 194 A C 2.247 179.761 177.584 -0.117 0.000 1.175 194 A CA 1.881 53.862 52.037 -0.093 0.000 0.628 194 A CB -1.029 17.976 19.000 0.009 0.000 0.814 194 A HN 0.485 nan 8.150 nan 0.000 0.444 195 L N -1.361 119.826 121.223 -0.060 0.000 2.162 195 L HA 0.013 4.350 4.340 -0.004 0.000 0.205 195 L C 2.887 179.724 176.870 -0.056 0.000 1.086 195 L CA 0.795 55.606 54.840 -0.048 0.000 0.778 195 L CB -0.360 41.689 42.059 -0.017 0.000 0.928 195 L HN 0.367 nan 8.230 nan 0.000 0.446 196 A N -0.197 122.593 122.820 -0.050 0.000 2.066 196 A HA -0.097 4.220 4.320 -0.004 0.000 0.218 196 A C 2.231 179.843 177.584 0.048 0.000 1.157 196 A CA 1.422 53.469 52.037 0.016 0.000 0.670 196 A CB -0.340 18.660 19.000 0.000 0.000 0.804 196 A HN 0.456 nan 8.150 nan 0.000 0.453 197 S N -0.455 115.153 115.700 -0.154 0.000 2.557 197 S HA 0.121 4.589 4.470 -0.004 0.000 0.223 197 S C 0.800 175.301 174.600 -0.165 0.000 0.969 197 S CA 0.347 58.416 58.200 -0.218 0.000 0.927 197 S CB -1.084 61.748 63.200 -0.613 0.000 0.806 197 S HN 0.602 nan 8.310 nan 0.000 0.489 198 T N -0.001 114.483 114.554 -0.116 0.000 2.856 198 T HA 0.311 4.658 4.350 -0.004 0.000 0.306 198 T C -1.790 172.875 174.700 -0.058 0.000 1.062 198 T CA -1.108 60.945 62.100 -0.078 0.000 1.083 198 T CB 0.341 69.177 68.868 -0.054 0.000 0.984 198 T HN -0.092 nan 8.240 nan 0.000 0.542 199 P HA -0.163 nan 4.420 nan 0.000 0.215 199 P C 1.776 179.058 177.300 -0.028 0.000 1.153 199 P CA 1.219 64.298 63.100 -0.036 0.000 0.853 199 P CB -0.002 31.683 31.700 -0.026 0.000 0.788 200 E N -0.432 119.756 120.200 -0.020 0.000 2.106 200 E HA -0.115 4.232 4.350 -0.004 0.000 0.192 200 E C 1.783 178.368 176.600 -0.025 0.000 0.984 200 E CA 1.434 57.829 56.400 -0.010 0.000 0.806 200 E CB -1.287 28.418 29.700 0.008 0.000 0.750 200 E HN 0.142 nan 8.360 nan 0.000 0.458 201 S N 1.169 116.846 115.700 -0.039 0.000 2.402 201 S HA 0.025 4.492 4.470 -0.004 0.000 0.229 201 S C 2.124 176.695 174.600 -0.049 0.000 1.021 201 S CA 0.723 58.888 58.200 -0.059 0.000 0.974 201 S CB -0.217 62.956 63.200 -0.046 0.000 0.800 201 S HN 0.216 nan 8.310 nan 0.000 0.484 202 L N 0.885 122.084 121.223 -0.040 0.000 2.093 202 L HA -0.107 4.230 4.340 -0.004 0.000 0.208 202 L C 2.628 179.470 176.870 -0.046 0.000 1.085 202 L CA 1.132 55.945 54.840 -0.046 0.000 0.755 202 L CB -1.212 40.811 42.059 -0.059 0.000 0.904 202 L HN 0.292 nan 8.230 nan 0.000 0.435 203 T N 0.112 114.644 114.554 -0.038 0.000 2.708 203 T HA -0.182 4.165 4.350 -0.004 0.000 0.266 203 T C 2.050 176.731 174.700 -0.033 0.000 1.037 203 T CA 1.409 63.489 62.100 -0.032 0.000 1.146 203 T CB -0.229 68.629 68.868 -0.015 0.000 0.865 203 T HN 0.450 nan 8.240 nan 0.000 0.435 204 A N 1.143 123.944 122.820 -0.032 0.000 1.908 204 A HA -0.161 4.157 4.320 -0.004 0.000 0.218 204 A C 2.561 180.110 177.584 -0.057 0.000 1.181 204 A CA 2.230 54.249 52.037 -0.031 0.000 0.627 204 A CB -1.290 17.643 19.000 -0.111 0.000 0.818 204 A HN 0.471 nan 8.150 nan 0.000 0.445 205 T N -0.814 113.696 114.554 -0.072 0.000 2.746 205 T HA -0.143 4.204 4.350 -0.004 0.000 0.267 205 T C 2.071 176.728 174.700 -0.071 0.000 1.039 205 T CA 1.529 63.593 62.100 -0.061 0.000 1.142 205 T CB -0.242 68.612 68.868 -0.023 0.000 0.866 205 T HN 0.655 nan 8.240 nan 0.000 0.444 206 R N 1.031 121.490 120.500 -0.068 0.000 2.120 206 R HA 0.018 4.355 4.340 -0.004 0.000 0.234 206 R C 2.445 178.672 176.300 -0.121 0.000 1.123 206 R CA 1.384 57.438 56.100 -0.077 0.000 0.975 206 R CB -0.383 29.880 30.300 -0.062 0.000 0.866 206 R HN 0.348 nan 8.270 nan 0.000 0.446 207 A N 1.091 123.831 122.820 -0.135 0.000 1.898 207 A HA -0.153 4.164 4.320 -0.004 0.000 0.216 207 A C 2.112 179.495 177.584 -0.335 0.000 1.181 207 A CA 1.349 53.236 52.037 -0.249 0.000 0.620 207 A CB -0.459 18.419 19.000 -0.204 0.000 0.819 207 A HN 0.446 nan 8.150 nan 0.000 0.442 208 M N 0.547 120.035 119.600 -0.188 0.000 2.108 208 M HA -0.046 4.431 4.480 -0.004 0.000 0.261 208 M C 1.970 177.861 176.300 -0.681 0.000 1.066 208 M CA 1.931 57.054 55.300 -0.295 0.000 1.107 208 M CB -0.973 31.475 32.600 -0.253 0.000 1.356 208 M HN 0.319 nan 8.290 nan 0.000 0.406 209 G N 0.047 108.597 108.800 -0.418 0.000 2.446 209 G HA2 -0.220 3.737 3.960 -0.004 0.000 0.217 209 G HA3 -0.220 3.737 3.960 -0.004 0.000 0.217 209 G C 1.603 176.403 174.900 -0.167 0.000 1.168 209 G CA 0.939 45.882 45.100 -0.261 0.000 0.771 209 G HN 0.460 nan 8.290 nan 0.000 0.551 210 K N 1.046 121.345 120.400 -0.167 0.000 2.217 210 K HA -0.046 4.272 4.320 -0.004 0.000 0.202 210 K C 2.917 179.468 176.600 -0.081 0.000 1.051 210 K CA 1.258 57.489 56.287 -0.095 0.000 0.952 210 K CB -0.166 32.267 32.500 -0.112 0.000 0.736 210 K HN 0.503 nan 8.250 nan 0.000 0.453 211 S N 0.565 116.159 115.700 -0.176 0.000 2.423 211 S HA -0.068 4.399 4.470 -0.004 0.000 0.231 211 S C 1.978 176.655 174.600 0.129 0.000 1.014 211 S CA 0.472 58.643 58.200 -0.047 0.000 0.965 211 S CB -0.687 62.517 63.200 0.008 0.000 0.785 211 S HN 0.253 nan 8.310 nan 0.000 0.495 212 F N 2.100 122.118 119.950 0.114 0.000 2.161 212 F HA -0.011 4.514 4.527 -0.004 0.000 0.300 212 F C 2.400 178.261 175.800 0.102 0.000 1.089 212 F CA 0.645 58.716 58.000 0.119 0.000 1.282 212 F CB -0.177 38.876 39.000 0.088 0.000 1.010 212 F HN 0.378 nan 8.300 nan 0.000 0.485 213 A N 0.465 123.437 122.820 0.254 0.000 2.684 213 A HA 0.438 4.756 4.320 -0.004 0.000 0.288 213 A C 0.797 178.464 177.584 0.139 0.000 1.337 213 A CA 0.224 52.352 52.037 0.152 0.000 0.946 213 A CB -1.122 17.940 19.000 0.103 0.000 1.093 213 A HN 0.205 nan 8.150 nan 0.000 0.543 214 G N -2.285 106.626 108.800 0.185 0.000 2.547 214 G HA2 0.460 4.417 3.960 -0.004 0.000 0.291 214 G HA3 0.460 4.417 3.960 -0.004 0.000 0.291 214 G C 0.935 175.984 174.900 0.250 0.000 1.211 214 G CA 0.093 45.295 45.100 0.170 0.000 0.950 214 G HN 0.569 nan 8.290 nan 0.000 0.504 215 A N -0.404 122.535 122.820 0.198 0.000 2.167 215 A HA 0.113 4.430 4.320 -0.004 0.000 0.214 215 A C 1.402 179.075 177.584 0.148 0.000 1.151 215 A CA 1.439 53.613 52.037 0.229 0.000 0.735 215 A CB -0.084 18.992 19.000 0.127 0.000 0.802 215 A HN 0.565 nan 8.150 nan 0.000 0.467 216 D N -0.624 119.842 120.400 0.110 0.000 2.460 216 D HA 0.046 4.683 4.640 -0.004 0.000 0.229 216 D C 0.924 177.210 176.300 -0.024 0.000 1.170 216 D CA -0.399 53.591 54.000 -0.016 0.000 0.827 216 D CB -1.191 39.626 40.800 0.027 0.000 0.973 216 D HN 0.526 nan 8.370 nan 0.000 0.496 217 F N 0.297 120.294 119.950 0.079 0.000 2.250 217 F HA -0.008 4.517 4.527 -0.004 0.000 0.301 217 F C 1.750 177.592 175.800 0.070 0.000 1.077 217 F CA 0.588 58.648 58.000 0.099 0.000 1.348 217 F CB -0.583 38.477 39.000 0.100 0.000 1.040 217 F HN -0.062 nan 8.300 nan 0.000 0.509 218 E N 0.976 120.745 120.200 -0.718 0.000 2.160 218 E HA -0.191 4.157 4.350 -0.004 0.000 0.195 218 E C 2.440 178.925 176.600 -0.192 0.000 0.991 218 E CA 0.938 57.066 56.400 -0.454 0.000 0.810 218 E CB -0.322 29.050 29.700 -0.547 0.000 0.742 218 E HN 0.564 nan 8.360 nan 0.000 0.466 219 A N 0.610 123.350 122.820 -0.133 0.000 2.024 219 A HA -0.116 4.201 4.320 -0.004 0.000 0.220 219 A C 2.265 179.856 177.584 0.013 0.000 1.164 219 A CA 1.598 53.599 52.037 -0.060 0.000 0.643 219 A CB -0.669 18.316 19.000 -0.026 0.000 0.806 219 A HN 0.368 nan 8.150 nan 0.000 0.451 220 G N -1.248 107.600 108.800 0.080 0.000 2.623 220 G HA2 0.136 4.093 3.960 -0.004 0.000 0.214 220 G HA3 0.136 4.093 3.960 -0.004 0.000 0.214 220 G C 0.921 175.905 174.900 0.141 0.000 1.138 220 G CA 0.144 45.338 45.100 0.156 0.000 0.794 220 G HN 0.487 nan 8.290 nan 0.000 0.535 221 M N 1.476 121.102 119.600 0.044 0.000 3.690 221 M HA 0.323 4.801 4.480 -0.004 0.000 0.209 221 M C 1.235 177.323 176.300 -0.354 0.000 1.403 221 M CA -0.114 55.129 55.300 -0.095 0.000 1.621 221 M CB 0.320 32.807 32.600 -0.188 0.000 1.056 221 M HN 0.095 nan 8.290 nan 0.000 0.593 222 M N 0.264 119.826 119.600 -0.063 0.000 2.557 222 M HA -0.083 4.395 4.480 -0.004 0.000 0.259 222 M C 1.684 177.981 176.300 -0.005 0.000 1.086 222 M CA 1.055 56.328 55.300 -0.044 0.000 1.096 222 M CB -0.284 32.354 32.600 0.063 0.000 1.424 222 M HN 0.733 nan 8.290 nan 0.000 0.488 223 W N 0.945 122.299 121.300 0.089 0.000 2.421 223 W HA -0.095 4.563 4.660 -0.004 0.000 0.270 223 W C 1.122 177.702 176.519 0.101 0.000 1.233 223 W CA 0.442 57.842 57.345 0.092 0.000 1.226 223 W CB -1.178 28.330 29.460 0.081 0.000 1.121 223 W HN 0.234 nan 8.180 nan 0.000 0.579 224 R N 0.930 121.154 120.500 -0.459 0.000 2.276 224 R HA 0.002 4.339 4.340 -0.004 0.000 0.203 224 R C 1.516 177.814 176.300 -0.003 0.000 1.017 224 R CA 1.184 57.084 56.100 -0.333 0.000 1.010 224 R CB -0.014 29.913 30.300 -0.622 0.000 0.900 224 R HN 0.356 nan 8.270 nan 0.000 0.469 225 E N -0.195 119.989 120.200 -0.027 0.000 2.453 225 E HA -0.035 4.313 4.350 -0.004 0.000 0.211 225 E C 1.602 178.119 176.600 -0.139 0.000 0.897 225 E CA 0.342 56.687 56.400 -0.092 0.000 1.063 225 E CB 0.622 30.234 29.700 -0.148 0.000 1.080 225 E HN 0.140 nan 8.360 nan 0.000 0.512 226 V N 0.738 120.661 119.914 0.015 0.000 3.186 226 V HA -0.237 3.880 4.120 -0.004 0.000 0.270 226 V C 2.179 178.294 176.094 0.036 0.000 1.149 226 V CA 1.367 63.682 62.300 0.025 0.000 1.160 226 V CB -1.548 30.338 31.823 0.104 0.000 0.758 226 V HN 0.401 nan 8.190 nan 0.000 0.516 227 Y N 1.355 121.678 120.300 0.039 0.000 2.574 227 Y HA 0.126 4.674 4.550 -0.004 0.000 0.294 227 Y C 2.279 178.191 175.900 0.019 0.000 1.142 227 Y CA 0.933 59.053 58.100 0.034 0.000 1.314 227 Y CB -0.687 37.791 38.460 0.030 0.000 0.991 227 Y HN 0.142 nan 8.280 nan 0.000 0.555 228 R N 0.787 120.939 120.500 -0.581 0.000 2.276 228 R HA 0.196 4.533 4.340 -0.004 0.000 0.203 228 R C 0.120 176.327 176.300 -0.155 0.000 1.017 228 R CA 0.055 55.910 56.100 -0.408 0.000 1.010 228 R CB -0.055 29.951 30.300 -0.490 0.000 0.900 228 R HN 0.303 nan 8.270 nan 0.000 0.469 229 L N 1.410 122.580 121.223 -0.088 0.000 2.410 229 L HA 0.130 4.468 4.340 -0.004 0.000 0.273 229 L C 1.184 178.058 176.870 0.007 0.000 1.152 229 L CA 0.223 55.048 54.840 -0.025 0.000 0.855 229 L CB 0.856 42.923 42.059 0.014 0.000 1.129 229 L HN 0.101 nan 8.230 nan 0.000 0.463 230 R N 1.237 121.743 120.500 0.010 0.000 2.308 230 R HA 0.049 4.386 4.340 -0.004 0.000 0.202 230 R C 0.305 176.626 176.300 0.035 0.000 0.898 230 R CA -0.133 55.980 56.100 0.021 0.000 1.046 230 R CB 0.322 30.627 30.300 0.009 0.000 1.026 230 R HN 0.640 nan 8.270 nan 0.000 0.512 231 Q N 1.866 121.693 119.800 0.045 0.000 2.256 231 Q HA 0.350 4.687 4.340 -0.004 0.000 0.232 231 Q C -2.630 173.424 176.000 0.091 0.000 0.965 231 Q CA -2.468 53.368 55.803 0.055 0.000 0.908 231 Q CB 0.438 29.211 28.738 0.058 0.000 1.209 231 Q HN -0.223 nan 8.270 nan 0.000 0.489 232 P HA 0.107 nan 4.420 nan 0.000 0.268 232 P C -0.969 176.536 177.300 0.341 0.000 1.204 232 P CA -0.058 63.163 63.100 0.201 0.000 0.768 232 P CB 0.694 32.464 31.700 0.117 0.000 0.842 233 V N 4.775 124.881 119.914 0.320 0.000 2.525 233 V HA 0.232 4.349 4.120 -0.004 0.000 0.299 233 V C -0.350 175.767 176.094 0.039 0.000 1.034 233 V CA -0.683 61.749 62.300 0.220 0.000 0.863 233 V CB 1.834 33.743 31.823 0.144 0.000 0.999 233 V HN 0.323 nan 8.190 nan 0.000 0.423 234 L N 6.965 128.029 121.223 -0.265 0.000 2.259 234 L HA 0.564 4.902 4.340 -0.004 0.000 0.288 234 L C -0.473 176.313 176.870 -0.141 0.000 1.051 234 L CA 0.226 54.785 54.840 -0.469 0.000 0.824 234 L CB 0.643 41.992 42.059 -1.185 0.000 1.206 234 L HN 0.533 nan 8.230 nan 0.000 0.429 235 L N 6.391 127.621 121.223 0.011 0.000 2.305 235 L HA 0.452 4.789 4.340 -0.004 0.000 0.281 235 L C -0.278 176.698 176.870 0.177 0.000 1.085 235 L CA -0.063 54.870 54.840 0.154 0.000 0.813 235 L CB 0.781 43.035 42.059 0.324 0.000 1.157 235 L HN 0.511 nan 8.230 nan 0.000 0.436 236 I N 2.255 122.921 120.570 0.160 0.000 2.466 236 I HA 0.388 4.555 4.170 -0.004 0.000 0.289 236 I C -0.923 175.309 176.117 0.192 0.000 1.026 236 I CA -0.455 60.972 61.300 0.213 0.000 1.078 236 I CB 2.118 40.266 38.000 0.248 0.000 1.249 236 I HN 0.540 nan 8.210 nan 0.000 0.429 237 W N 3.861 125.241 121.300 0.133 0.000 2.915 237 W HA 0.531 5.189 4.660 -0.003 0.000 0.337 237 W C -0.145 176.475 176.519 0.169 0.000 1.102 237 W CA -0.815 56.605 57.345 0.125 0.000 1.224 237 W CB 2.595 32.098 29.460 0.072 0.000 1.416 237 W HN 0.535 nan 8.180 nan 0.000 0.503 238 G N 2.673 111.689 108.800 0.359 0.000 2.339 238 G HA2 0.163 4.120 3.960 -0.004 0.000 0.287 238 G HA3 0.163 4.120 3.960 -0.004 0.000 0.287 238 G C 0.755 175.826 174.900 0.285 0.000 1.163 238 G CA -0.398 44.879 45.100 0.294 0.000 0.872 238 G HN 0.694 nan 8.290 nan 0.000 0.464 239 R N 1.353 121.955 120.500 0.170 0.000 2.117 239 R HA -0.121 4.216 4.340 -0.004 0.000 0.243 239 R C 0.956 177.307 176.300 0.084 0.000 1.143 239 R CA 1.607 57.761 56.100 0.090 0.000 0.968 239 R CB 0.103 30.407 30.300 0.007 0.000 0.863 239 R HN 0.537 nan 8.270 nan 0.000 0.444 240 E N 0.875 121.118 120.200 0.072 0.000 2.370 240 E HA 0.037 4.385 4.350 -0.004 0.000 0.194 240 E C -0.964 175.711 176.600 0.125 0.000 1.057 240 E CA -0.115 56.341 56.400 0.093 0.000 1.011 240 E CB 0.239 30.014 29.700 0.125 0.000 1.132 240 E HN 0.192 nan 8.360 nan 0.000 0.450 241 D N 1.017 121.525 120.400 0.180 0.000 2.412 241 D HA -0.014 4.623 4.640 -0.004 0.000 0.257 241 D C 0.397 176.766 176.300 0.115 0.000 1.217 241 D CA 0.324 54.442 54.000 0.197 0.000 0.897 241 D CB 0.546 41.563 40.800 0.363 0.000 1.132 241 D HN 0.141 nan 8.370 nan 0.000 0.493 242 R N 2.526 123.037 120.500 0.018 0.000 2.362 242 R HA 0.114 4.451 4.340 -0.004 0.000 0.227 242 R C 1.284 177.534 176.300 -0.083 0.000 0.905 242 R CA -0.152 55.934 56.100 -0.025 0.000 1.067 242 R CB 0.812 31.082 30.300 -0.049 0.000 1.078 242 R HN 0.275 nan 8.270 nan 0.000 0.516 243 V N 0.407 120.211 119.914 -0.183 0.000 2.602 243 V HA 0.049 4.167 4.120 -0.004 0.000 0.235 243 V C 0.266 176.291 176.094 -0.115 0.000 1.087 243 V CA 0.763 62.899 62.300 -0.274 0.000 1.117 243 V CB 0.105 31.463 31.823 -0.775 0.000 0.820 243 V HN 0.191 nan 8.190 nan 0.000 0.490 244 N N 1.166 119.838 118.700 -0.047 0.000 2.706 244 N HA 0.380 5.118 4.740 -0.004 0.000 0.240 244 N C -2.881 172.884 175.510 0.425 0.000 1.039 244 N CA -1.431 51.744 53.050 0.208 0.000 0.888 244 N CB 1.380 40.035 38.487 0.279 0.000 1.128 244 N HN 0.277 nan 8.380 nan 0.000 0.512 245 P HA 0.074 nan 4.420 nan 0.000 0.274 245 P C 1.314 178.700 177.300 0.144 0.000 1.246 245 P CA -0.678 62.563 63.100 0.234 0.000 0.795 245 P CB 1.133 32.894 31.700 0.102 0.000 1.006 246 L N 1.899 123.090 121.223 -0.054 0.000 2.129 246 L HA -0.221 4.116 4.340 -0.004 0.000 0.212 246 L C 1.577 178.143 176.870 -0.508 0.000 1.087 246 L CA 2.088 56.613 54.840 -0.525 0.000 0.757 246 L CB -1.333 40.561 42.059 -0.275 0.000 0.896 246 L HN 0.402 nan 8.230 nan 0.000 0.434 247 D N -1.641 118.639 120.400 -0.200 0.000 2.309 247 D HA -0.149 4.489 4.640 -0.004 0.000 0.212 247 D C 1.985 178.173 176.300 -0.186 0.000 0.968 247 D CA 1.055 54.993 54.000 -0.103 0.000 0.882 247 D CB -0.689 40.191 40.800 0.133 0.000 0.918 247 D HN 0.475 nan 8.370 nan 0.000 0.503 248 G N 0.512 109.184 108.800 -0.214 0.000 2.598 248 G HA2 0.045 4.003 3.960 -0.004 0.000 0.215 248 G HA3 0.045 4.003 3.960 -0.004 0.000 0.215 248 G C 1.643 176.405 174.900 -0.231 0.000 1.131 248 G CA 0.549 45.582 45.100 -0.112 0.000 0.785 248 G HN 0.466 nan 8.290 nan 0.000 0.539 249 A N 0.245 122.651 122.820 -0.690 0.000 2.119 249 A HA 0.305 4.623 4.320 -0.004 0.000 0.216 249 A C 2.261 179.708 177.584 -0.229 0.000 1.152 249 A CA 0.370 51.993 52.037 -0.690 0.000 0.708 249 A CB -0.140 18.167 19.000 -1.155 0.000 0.805 249 A HN 0.353 nan 8.150 nan 0.000 0.460 250 L N -0.760 120.347 121.223 -0.194 0.000 2.027 250 L HA -0.130 4.207 4.340 -0.004 0.000 0.206 250 L C 2.472 179.318 176.870 -0.039 0.000 1.074 250 L CA 1.048 55.823 54.840 -0.108 0.000 0.745 250 L CB -0.686 41.311 42.059 -0.102 0.000 0.898 250 L HN 0.222 nan 8.230 nan 0.000 0.433 251 V N 0.275 120.174 119.914 -0.025 0.000 2.343 251 V HA -0.286 3.831 4.120 -0.004 0.000 0.247 251 V C 2.758 178.915 176.094 0.105 0.000 1.051 251 V CA 1.868 64.195 62.300 0.046 0.000 1.036 251 V CB -0.896 30.973 31.823 0.078 0.000 0.654 251 V HN 0.475 nan 8.190 nan 0.000 0.451 252 A N -0.199 122.694 122.820 0.123 0.000 1.898 252 A HA -0.163 4.155 4.320 -0.004 0.000 0.216 252 A C 2.149 179.801 177.584 0.114 0.000 1.181 252 A CA 1.919 54.047 52.037 0.151 0.000 0.620 252 A CB -0.543 18.575 19.000 0.198 0.000 0.819 252 A HN 0.457 nan 8.150 nan 0.000 0.442 253 L N -0.097 121.171 121.223 0.075 0.000 2.046 253 L HA -0.119 4.218 4.340 -0.004 0.000 0.208 253 L C 2.228 179.130 176.870 0.052 0.000 1.077 253 L CA 2.786 57.660 54.840 0.055 0.000 0.747 253 L CB -0.529 41.537 42.059 0.012 0.000 0.896 253 L HN 0.365 nan 8.230 nan 0.000 0.432 254 K N -0.726 119.702 120.400 0.046 0.000 2.031 254 K HA -0.104 4.214 4.320 -0.004 0.000 0.205 254 K C 1.973 178.613 176.600 0.065 0.000 1.049 254 K CA 2.037 58.350 56.287 0.043 0.000 0.939 254 K CB -0.609 31.909 32.500 0.030 0.000 0.717 254 K HN 0.558 nan 8.250 nan 0.000 0.438 255 T N -1.843 112.768 114.554 0.094 0.000 3.054 255 T HA 0.212 4.560 4.350 -0.004 0.000 0.259 255 T C 0.848 175.635 174.700 0.144 0.000 1.092 255 T CA -0.062 62.114 62.100 0.127 0.000 1.121 255 T CB -0.254 68.717 68.868 0.171 0.000 0.912 255 T HN 0.073 nan 8.240 nan 0.000 0.489 256 I N 3.302 123.947 120.570 0.125 0.000 2.363 256 I HA 0.217 4.384 4.170 -0.004 0.000 0.292 256 I C -1.488 174.687 176.117 0.097 0.000 1.075 256 I CA -2.333 59.035 61.300 0.114 0.000 1.333 256 I CB 1.501 39.568 38.000 0.112 0.000 1.415 256 I HN -0.005 nan 8.210 nan 0.000 0.502 257 P HA -0.175 nan 4.420 nan 0.000 0.215 257 P C 0.596 177.940 177.300 0.074 0.000 1.163 257 P CA 1.589 64.736 63.100 0.077 0.000 0.894 257 P CB 0.125 31.868 31.700 0.072 0.000 0.791 258 R N -0.845 119.704 120.500 0.082 0.000 2.978 258 R HA 0.458 4.795 4.340 -0.004 0.000 0.298 258 R C 0.254 176.625 176.300 0.117 0.000 1.296 258 R CA -0.462 55.694 56.100 0.093 0.000 1.181 258 R CB 0.032 30.386 30.300 0.090 0.000 1.348 258 R HN 0.132 nan 8.270 nan 0.000 0.585 259 A N 0.975 123.856 122.820 0.101 0.000 2.351 259 A HA 0.297 4.615 4.320 -0.004 0.000 0.257 259 A C -0.111 177.523 177.584 0.084 0.000 1.087 259 A CA -0.030 52.067 52.037 0.099 0.000 0.798 259 A CB 0.599 19.654 19.000 0.092 0.000 1.033 259 A HN 0.316 nan 8.150 nan 0.000 0.488 260 Q N -0.792 119.045 119.800 0.062 0.000 2.421 260 Q HA 0.631 4.968 4.340 -0.004 0.000 0.280 260 Q C -1.789 174.227 176.000 0.028 0.000 1.085 260 Q CA -0.789 55.036 55.803 0.037 0.000 0.807 260 Q CB 2.550 31.300 28.738 0.020 0.000 1.405 260 Q HN 0.642 nan 8.270 nan 0.000 0.419 261 L N 0.764 122.004 121.223 0.028 0.000 2.410 261 L HA 0.523 4.860 4.340 -0.004 0.000 0.270 261 L C -1.825 175.061 176.870 0.026 0.000 0.983 261 L CA -0.227 54.642 54.840 0.049 0.000 0.822 261 L CB 1.856 43.935 42.059 0.033 0.000 1.285 261 L HN 0.708 nan 8.230 nan 0.000 0.409 262 H N 3.140 122.176 119.070 -0.057 0.000 2.547 262 H HA 0.768 5.322 4.556 -0.004 0.000 0.342 262 H C -1.513 173.696 175.328 -0.198 0.000 1.048 262 H CA -0.499 55.437 56.048 -0.187 0.000 1.204 262 H CB 1.699 31.292 29.762 -0.281 0.000 1.493 262 H HN 0.484 nan 8.280 nan 0.000 0.511 263 V N 6.139 125.812 119.914 -0.402 0.000 2.495 263 V HA 0.283 4.400 4.120 -0.004 0.000 0.298 263 V C -0.752 175.158 176.094 -0.306 0.000 1.031 263 V CA -0.659 61.534 62.300 -0.178 0.000 0.871 263 V CB 1.020 32.781 31.823 -0.103 0.000 0.988 263 V HN 0.611 nan 8.190 nan 0.000 0.432 264 F N 2.589 122.609 119.950 0.116 0.000 2.404 264 F HA 0.655 5.179 4.527 -0.004 0.000 0.354 264 F C 1.087 176.885 175.800 -0.003 0.000 1.122 264 F CA -0.480 57.567 58.000 0.078 0.000 1.080 264 F CB 1.426 40.494 39.000 0.113 0.000 1.131 264 F HN 0.595 nan 8.300 nan 0.000 0.471 265 G N 1.632 110.504 108.800 0.120 0.000 2.527 265 G HA2 0.333 4.291 3.960 -0.004 0.000 0.248 265 G HA3 0.333 4.291 3.960 -0.004 0.000 0.248 265 G C -0.330 174.505 174.900 -0.108 0.000 1.231 265 G CA -0.398 44.690 45.100 -0.019 0.000 0.838 265 G HN 0.791 nan 8.290 nan 0.000 0.570 266 Q N -1.975 117.590 119.800 -0.391 0.000 2.464 266 Q HA -0.189 4.149 4.340 -0.004 0.000 0.304 266 Q C -0.342 175.404 176.000 -0.425 0.000 1.401 266 Q CA 0.597 55.913 55.803 -0.812 0.000 0.806 266 Q CB -2.054 26.448 28.738 -0.392 0.000 1.134 266 Q HN 0.637 nan 8.270 nan 0.000 0.411 267 C N -1.143 117.995 119.300 -0.271 0.000 2.931 267 C HA 0.753 5.210 4.460 -0.004 0.000 0.370 267 C C 0.935 175.969 174.990 0.074 0.000 1.071 267 C CA 0.217 59.238 59.018 0.004 0.000 1.266 267 C CB 1.329 29.112 27.740 0.072 0.000 1.691 267 C HN 0.671 nan 8.230 nan 0.000 0.511 268 G N 1.920 110.789 108.800 0.116 0.000 2.695 268 G HA2 0.283 4.241 3.960 -0.004 0.000 0.213 268 G HA3 0.283 4.241 3.960 -0.004 0.000 0.213 268 G C 0.608 175.577 174.900 0.115 0.000 1.406 268 G CA 0.365 45.528 45.100 0.104 0.000 1.049 268 G HN 0.972 nan 8.290 nan 0.000 0.573 269 H N -1.302 117.734 119.070 -0.056 0.000 2.457 269 H HA -0.002 4.552 4.556 -0.004 0.000 0.294 269 H C 0.323 175.717 175.328 0.110 0.000 1.064 269 H CA 0.568 56.598 56.048 -0.031 0.000 1.330 269 H CB 0.071 29.767 29.762 -0.110 0.000 1.395 269 H HN 0.264 nan 8.280 nan 0.000 0.541 270 W N 1.362 122.580 121.300 -0.138 0.000 1.738 270 W HA 0.239 4.897 4.660 -0.003 0.000 0.399 270 W C 0.931 177.318 176.519 -0.220 0.000 0.744 270 W CA -0.745 56.458 57.345 -0.237 0.000 1.695 270 W CB -0.479 28.880 29.460 -0.168 0.000 1.820 270 W HN -0.023 nan 8.180 nan 0.000 0.262 271 V N 1.816 121.684 119.914 -0.078 0.000 2.332 271 V HA -0.329 3.788 4.120 -0.004 0.000 0.248 271 V C 2.795 178.740 176.094 -0.248 0.000 1.055 271 V CA 2.452 64.677 62.300 -0.125 0.000 1.038 271 V CB -0.389 31.363 31.823 -0.120 0.000 0.651 271 V HN 0.424 nan 8.190 nan 0.000 0.450 272 Q N -0.045 119.474 119.800 -0.468 0.000 2.364 272 Q HA -0.120 4.217 4.340 -0.004 0.000 0.207 272 Q C 1.933 177.852 176.000 -0.135 0.000 0.970 272 Q CA 1.908 57.382 55.803 -0.549 0.000 0.888 272 Q CB -0.513 27.817 28.738 -0.679 0.000 0.951 272 Q HN 0.504 nan 8.270 nan 0.000 0.469 273 V N 1.247 121.107 119.914 -0.089 0.000 2.403 273 V HA -0.084 4.033 4.120 -0.004 0.000 0.239 273 V C 2.169 178.358 176.094 0.158 0.000 1.041 273 V CA 1.420 63.731 62.300 0.018 0.000 1.051 273 V CB -0.329 31.511 31.823 0.029 0.000 0.704 273 V HN 0.256 nan 8.190 nan 0.000 0.472 274 E N 0.357 120.630 120.200 0.122 0.000 2.204 274 E HA -0.091 4.257 4.350 -0.004 0.000 0.194 274 E C 0.598 177.215 176.600 0.028 0.000 0.989 274 E CA 0.667 57.132 56.400 0.109 0.000 0.824 274 E CB 0.140 29.897 29.700 0.095 0.000 0.756 274 E HN 0.337 nan 8.360 nan 0.000 0.477 275 K N 0.487 120.844 120.400 -0.072 0.000 3.239 275 K HA 0.093 4.410 4.320 -0.004 0.000 0.204 275 K C 0.680 177.157 176.600 -0.203 0.000 1.126 275 K CA -0.223 55.883 56.287 -0.303 0.000 0.948 275 K CB 0.118 32.169 32.500 -0.748 0.000 0.818 275 K HN 0.088 nan 8.250 nan 0.000 0.480 276 F N -0.051 119.860 119.950 -0.065 0.000 2.126 276 F HA -0.182 4.342 4.527 -0.004 0.000 0.299 276 F C 1.563 177.411 175.800 0.080 0.000 1.096 276 F CA 1.320 59.348 58.000 0.047 0.000 1.255 276 F CB -0.400 38.612 39.000 0.021 0.000 0.997 276 F HN 0.065 nan 8.300 nan 0.000 0.479 277 D N 0.150 119.996 120.400 -0.923 0.000 2.097 277 D HA -0.150 4.488 4.640 -0.004 0.000 0.197 277 D C 1.917 178.074 176.300 -0.239 0.000 0.984 277 D CA 1.707 55.382 54.000 -0.541 0.000 0.826 277 D CB -0.088 40.322 40.800 -0.651 0.000 0.973 277 D HN 0.409 nan 8.370 nan 0.000 0.460 278 E N -0.604 119.439 120.200 -0.263 0.000 2.077 278 E HA -0.100 4.247 4.350 -0.004 0.000 0.193 278 E C 1.751 178.349 176.600 -0.002 0.000 0.989 278 E CA 0.705 57.029 56.400 -0.126 0.000 0.800 278 E CB -0.410 29.148 29.700 -0.237 0.000 0.746 278 E HN 0.413 nan 8.360 nan 0.000 0.452 279 F N 1.791 121.647 119.950 -0.155 0.000 2.113 279 F HA -0.159 4.365 4.527 -0.005 0.000 0.297 279 F C 1.613 177.422 175.800 0.015 0.000 1.103 279 F CA 1.288 59.280 58.000 -0.013 0.000 1.248 279 F CB -0.221 38.771 39.000 -0.013 0.000 0.999 279 F HN -0.079 nan 8.300 nan 0.000 0.475 280 N N 1.106 119.706 118.700 -0.167 0.000 2.069 280 N HA -0.191 4.546 4.740 -0.004 0.000 0.191 280 N C 1.760 177.136 175.510 -0.225 0.000 1.031 280 N CA 1.817 54.727 53.050 -0.233 0.000 0.852 280 N CB -0.459 38.042 38.487 0.024 0.000 1.018 280 N HN 0.400 nan 8.380 nan 0.000 0.423 281 K N 0.611 120.925 120.400 -0.145 0.000 2.057 281 K HA 0.027 4.344 4.320 -0.004 0.000 0.206 281 K C 2.180 178.707 176.600 -0.122 0.000 1.050 281 K CA 0.617 56.833 56.287 -0.117 0.000 0.935 281 K CB -0.175 32.280 32.500 -0.075 0.000 0.715 281 K HN 0.095 nan 8.250 nan 0.000 0.439 282 L N 0.570 121.710 121.223 -0.139 0.000 2.046 282 L HA -0.214 4.124 4.340 -0.004 0.000 0.208 282 L C 2.352 179.156 176.870 -0.109 0.000 1.077 282 L CA 1.380 56.144 54.840 -0.127 0.000 0.747 282 L CB -0.690 41.274 42.059 -0.158 0.000 0.896 282 L HN 0.251 nan 8.230 nan 0.000 0.432 283 T N 0.036 114.440 114.554 -0.250 0.000 2.746 283 T HA -0.140 4.208 4.350 -0.004 0.000 0.267 283 T C 1.896 176.591 174.700 -0.009 0.000 1.039 283 T CA 1.331 63.312 62.100 -0.198 0.000 1.142 283 T CB -0.195 68.374 68.868 -0.499 0.000 0.866 283 T HN 0.179 nan 8.240 nan 0.000 0.444 284 I N 0.835 121.385 120.570 -0.034 0.000 2.179 284 I HA -0.166 4.001 4.170 -0.004 0.000 0.242 284 I C 2.758 178.899 176.117 0.041 0.000 1.088 284 I CA 1.356 62.670 61.300 0.024 0.000 1.357 284 I CB -0.318 37.495 38.000 -0.311 0.000 1.051 284 I HN 0.193 nan 8.210 nan 0.000 0.409 285 E N 1.135 121.333 120.200 -0.003 0.000 2.051 285 E HA -0.276 4.072 4.350 -0.004 0.000 0.192 285 E C 2.040 178.695 176.600 0.092 0.000 0.991 285 E CA 1.591 58.007 56.400 0.026 0.000 0.799 285 E CB -0.424 29.288 29.700 0.020 0.000 0.748 285 E HN 0.375 nan 8.360 nan 0.000 0.449 286 F N 0.588 120.519 119.950 -0.032 0.000 2.134 286 F HA -0.036 4.488 4.527 -0.005 0.000 0.299 286 F C 1.613 177.406 175.800 -0.012 0.000 1.097 286 F CA 1.289 59.274 58.000 -0.024 0.000 1.264 286 F CB -0.058 38.918 39.000 -0.040 0.000 1.001 286 F HN 0.039 nan 8.300 nan 0.000 0.479 287 L N -0.024 121.208 121.223 0.015 0.000 2.645 287 L HA 0.193 4.530 4.340 -0.004 0.000 0.235 287 L C 1.262 178.142 176.870 0.017 0.000 1.150 287 L CA 0.512 55.293 54.840 -0.097 0.000 0.911 287 L CB -1.223 40.698 42.059 -0.231 0.000 1.077 287 L HN 0.405 nan 8.230 nan 0.000 0.438 288 G N 0.565 109.374 108.800 0.016 0.000 2.272 288 G HA2 -0.162 3.796 3.960 -0.004 0.000 0.280 288 G HA3 -0.162 3.796 3.960 -0.004 0.000 0.280 288 G C 0.238 175.195 174.900 0.095 0.000 1.067 288 G CA 0.077 45.193 45.100 0.025 0.000 0.902 288 G HN 0.566 nan 8.290 nan 0.000 0.500 289 G N 0.000 108.861 108.800 0.101 0.000 5.446 289 G HA2 0.000 3.957 3.960 -0.004 0.000 0.244 289 G HA3 0.000 3.957 3.960 -0.004 0.000 0.244 289 G CA 0.000 45.073 45.100 -0.046 0.000 0.502 289 G HN 0.000 nan 8.290 nan 0.000 0.925