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 3hi4_1_C DATA FIRST_RESID 1 DATA SEQUENCE STFVAKDGTQ IYFKDWGSGK PVLFSHGWPL DADMWEYQME YLSSRGYRTI DATA SEQUENCE AFDRRGFGRS DQPWTGNDYD TFADDIAQLI EHLDLKEVTL VGFSMGGGDV DATA SEQUENCE ARYIARHGSA RVAGLVLLGA VTPLFGQKPD YPQGVPLDVF ARFKTELLKD DATA SEQUENCE RAQFISDFNA PFYGINKGQV VSQGVQTQTL QIALLASLKA TVDCVTAFAE DATA SEQUENCE TDFRPDMAKI DVPTLVIHGD GDQIVPFETT GKVAAELIKG AELKVYKDAP DATA SEQUENCE HGFAVTHAQQ LNEDLLAFLK R VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.163 174.600 -0.728 0.000 1.055 1 S CA 0.000 57.747 58.200 -0.755 0.000 1.107 1 S CB 0.000 62.421 63.200 -1.299 0.000 0.593 2 T N -0.379 114.010 114.554 -0.274 0.000 2.883 2 T HA 0.881 5.231 4.350 -0.000 0.000 0.301 2 T C -1.140 173.720 174.700 0.265 0.000 1.158 2 T CA -0.921 61.198 62.100 0.031 0.000 1.007 2 T CB 1.397 70.282 68.868 0.028 0.000 1.186 2 T HN 0.964 nan 8.240 nan 0.000 0.499 3 F N -0.584 119.413 119.950 0.079 0.000 2.629 3 F HA 0.860 5.387 4.527 -0.000 0.000 0.316 3 F C -1.711 174.063 175.800 -0.043 0.000 1.081 3 F CA -1.577 56.338 58.000 -0.142 0.000 0.954 3 F CB 1.240 39.935 39.000 -0.508 0.000 1.337 3 F HN 0.464 nan 8.300 nan 0.000 0.474 4 V N 2.760 122.676 119.914 0.003 0.000 2.370 4 V HA 0.699 4.819 4.120 -0.000 0.000 0.283 4 V C 0.594 176.723 176.094 0.057 0.000 1.023 4 V CA -0.548 61.719 62.300 -0.056 0.000 0.857 4 V CB 0.560 32.398 31.823 0.025 0.000 0.985 4 V HN 1.158 nan 8.190 nan 0.000 0.443 5 A N 4.302 127.096 122.820 -0.043 0.000 2.366 5 A HA 0.257 4.577 4.320 -0.000 0.000 0.250 5 A C 1.585 179.225 177.584 0.094 0.000 1.099 5 A CA 0.116 52.217 52.037 0.107 0.000 0.794 5 A CB 0.094 19.136 19.000 0.070 0.000 1.056 5 A HN 0.928 nan 8.150 nan 0.000 0.499 6 K N -0.153 120.310 120.400 0.105 0.000 2.089 6 K HA -0.241 4.079 4.320 -0.000 0.000 0.210 6 K C 0.913 177.551 176.600 0.062 0.000 1.048 6 K CA 2.272 58.607 56.287 0.081 0.000 0.926 6 K CB -0.235 32.312 32.500 0.079 0.000 0.714 6 K HN 0.881 nan 8.250 nan 0.000 0.448 7 D N -1.756 118.679 120.400 0.058 0.000 2.336 7 D HA 0.031 4.671 4.640 -0.000 0.000 0.229 7 D C 1.001 177.326 176.300 0.043 0.000 1.061 7 D CA 0.867 54.897 54.000 0.050 0.000 0.875 7 D CB 0.273 41.104 40.800 0.052 0.000 0.904 7 D HN 0.458 nan 8.370 nan 0.000 0.525 8 G N -0.685 108.137 108.800 0.037 0.000 2.176 8 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.232 8 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.232 8 G C 0.360 175.265 174.900 0.007 0.000 0.986 8 G CA 0.156 45.271 45.100 0.025 0.000 0.643 8 G HN 0.435 nan 8.290 nan 0.000 0.522 9 T N 1.448 116.003 114.554 0.000 0.000 2.834 9 T HA 0.409 4.759 4.350 -0.000 0.000 0.298 9 T C 0.392 175.034 174.700 -0.097 0.000 0.966 9 T CA 0.539 62.627 62.100 -0.020 0.000 1.141 9 T CB 1.481 70.352 68.868 0.005 0.000 0.905 9 T HN 0.547 nan 8.240 nan 0.000 0.535 10 Q N 3.708 123.460 119.800 -0.081 0.000 2.267 10 Q HA 0.355 4.695 4.340 -0.000 0.000 0.255 10 Q C -1.011 174.894 176.000 -0.158 0.000 0.923 10 Q CA -0.579 55.142 55.803 -0.137 0.000 0.925 10 Q CB 0.450 29.160 28.738 -0.048 0.000 1.195 10 Q HN 0.456 nan 8.270 nan 0.000 0.417 11 I N 4.716 125.072 120.570 -0.357 0.000 2.406 11 I HA 0.192 4.362 4.170 -0.000 0.000 0.290 11 I C -0.711 175.423 176.117 0.028 0.000 0.999 11 I CA -0.790 60.367 61.300 -0.238 0.000 1.124 11 I CB 1.061 38.646 38.000 -0.691 0.000 1.289 11 I HN 0.734 nan 8.210 nan 0.000 0.441 12 Y N 8.493 128.853 120.300 0.101 0.000 2.304 12 Y HA 0.533 5.083 4.550 -0.000 0.000 0.328 12 Y C -0.764 175.340 175.900 0.340 0.000 1.123 12 Y CA -0.363 57.818 58.100 0.135 0.000 1.218 12 Y CB 0.839 39.341 38.460 0.070 0.000 1.207 12 Y HN 0.410 nan 8.280 nan 0.000 0.495 13 F N 2.635 122.250 119.950 -0.559 0.000 2.643 13 F HA 0.727 5.254 4.527 -0.000 0.000 0.314 13 F C -1.864 173.592 175.800 -0.572 0.000 1.096 13 F CA -1.627 56.172 58.000 -0.336 0.000 0.953 13 F CB 1.355 40.403 39.000 0.080 0.000 1.345 13 F HN 0.284 nan 8.300 nan 0.000 0.468 14 K N 0.643 120.947 120.400 -0.161 0.000 2.203 14 K HA 0.471 4.791 4.320 -0.000 0.000 0.251 14 K C -1.806 174.806 176.600 0.020 0.000 0.944 14 K CA -0.927 55.217 56.287 -0.239 0.000 0.829 14 K CB 1.898 34.087 32.500 -0.519 0.000 1.125 14 K HN 0.694 nan 8.250 nan 0.000 0.430 15 D N 2.171 122.627 120.400 0.093 0.000 2.386 15 D HA 0.220 4.860 4.640 -0.000 0.000 0.247 15 D C -1.544 174.981 176.300 0.376 0.000 1.336 15 D CA -0.400 53.746 54.000 0.245 0.000 0.976 15 D CB 0.586 41.608 40.800 0.369 0.000 1.257 15 D HN 0.309 nan 8.370 nan 0.000 0.570 16 W N 3.155 124.527 121.300 0.120 0.000 2.632 16 W HA 0.670 5.330 4.660 -0.000 0.000 0.328 16 W C 0.907 177.478 176.519 0.087 0.000 1.044 16 W CA -0.366 57.031 57.345 0.088 0.000 1.225 16 W CB 1.326 30.836 29.460 0.083 0.000 1.396 16 W HN 0.673 nan 8.180 nan 0.000 0.499 17 G N 1.454 110.408 108.800 0.258 0.000 2.725 17 G HA2 0.169 4.129 3.960 -0.000 0.000 0.220 17 G HA3 0.169 4.129 3.960 -0.000 0.000 0.220 17 G C -0.470 174.503 174.900 0.122 0.000 1.357 17 G CA -0.262 44.934 45.100 0.159 0.000 0.866 17 G HN 1.235 nan 8.290 nan 0.000 0.548 18 S N -1.439 114.308 115.700 0.078 0.000 2.638 18 S HA 1.105 5.575 4.470 -0.000 0.000 0.274 18 S C 0.516 175.123 174.600 0.012 0.000 1.157 18 S CA 0.591 58.821 58.200 0.050 0.000 0.826 18 S CB 1.626 64.842 63.200 0.027 0.000 1.139 18 S HN 3.172 nan 8.310 nan 0.000 0.474 19 G N 0.724 109.522 108.800 -0.005 0.000 2.342 19 G HA2 0.057 4.017 3.960 -0.000 0.000 0.220 19 G HA3 0.057 4.017 3.960 -0.000 0.000 0.220 19 G C -1.515 173.384 174.900 -0.000 0.000 1.243 19 G CA -0.940 44.127 45.100 -0.056 0.000 1.083 19 G HN 0.817 nan 8.290 nan 0.000 0.500 20 K N 1.810 122.210 120.400 0.000 0.000 2.382 20 K HA 0.396 4.716 4.320 -0.000 0.000 0.275 20 K C -2.227 174.470 176.600 0.162 0.000 1.009 20 K CA -0.785 55.553 56.287 0.086 0.000 0.970 20 K CB 1.247 33.823 32.500 0.126 0.000 0.934 20 K HN 0.328 nan 8.250 nan 0.000 0.479 21 P HA 0.235 nan 4.420 nan 0.000 0.293 21 P C -0.993 176.314 177.300 0.012 0.000 1.291 21 P CA -0.633 62.508 63.100 0.069 0.000 0.867 21 P CB 1.370 33.079 31.700 0.016 0.000 1.074 22 V N 3.943 123.839 119.914 -0.029 0.000 2.444 22 V HA 0.380 4.500 4.120 -0.000 0.000 0.294 22 V C 0.131 176.024 176.094 -0.335 0.000 1.022 22 V CA -0.686 61.469 62.300 -0.242 0.000 0.850 22 V CB 1.717 33.364 31.823 -0.292 0.000 0.992 22 V HN 0.481 nan 8.190 nan 0.000 0.426 23 L N 5.272 126.247 121.223 -0.412 0.000 2.313 23 L HA 0.697 5.037 4.340 -0.000 0.000 0.283 23 L C -1.449 175.125 176.870 -0.494 0.000 1.013 23 L CA -0.335 54.324 54.840 -0.302 0.000 0.816 23 L CB 1.397 43.347 42.059 -0.182 0.000 1.236 23 L HN 0.507 nan 8.230 nan 0.000 0.419 24 F N 2.757 122.494 119.950 -0.356 0.000 2.469 24 F HA 0.411 4.938 4.527 -0.000 0.000 0.332 24 F C 0.374 175.931 175.800 -0.405 0.000 1.103 24 F CA -0.396 57.145 58.000 -0.766 0.000 0.979 24 F CB 2.146 40.148 39.000 -1.663 0.000 1.137 24 F HN 0.339 nan 8.300 nan 0.000 0.463 25 S N 2.484 118.199 115.700 0.025 0.000 2.640 25 S HA 0.398 4.868 4.470 -0.000 0.000 0.320 25 S C -0.730 174.111 174.600 0.402 0.000 1.097 25 S CA -0.764 57.493 58.200 0.096 0.000 1.092 25 S CB -0.200 63.109 63.200 0.182 0.000 0.988 25 S HN 0.724 nan 8.310 nan 0.000 0.470 26 H N 2.568 121.798 119.070 0.268 0.000 2.597 26 H HA 0.746 5.301 4.556 -0.000 0.000 0.370 26 H C 0.855 176.226 175.328 0.071 0.000 1.281 26 H CA -0.099 56.062 56.048 0.188 0.000 1.422 26 H CB 0.059 29.756 29.762 -0.108 0.000 1.524 26 H HN 0.604 nan 8.280 nan 0.000 0.607 27 G N -1.210 107.769 108.800 0.298 0.000 2.557 27 G HA2 0.241 4.201 3.960 -0.000 0.000 0.302 27 G HA3 0.241 4.201 3.960 -0.000 0.000 0.302 27 G C -1.407 173.654 174.900 0.269 0.000 1.311 27 G CA -1.226 43.992 45.100 0.197 0.000 1.030 27 G HN 0.772 nan 8.290 nan 0.000 0.509 28 W N 1.092 122.415 121.300 0.037 0.000 2.261 28 W HA 0.556 5.216 4.660 -0.000 0.000 0.323 28 W C -1.950 174.641 176.519 0.121 0.000 1.243 28 W CA -2.041 55.327 57.345 0.038 0.000 1.210 28 W CB 1.710 31.271 29.460 0.169 0.000 1.149 28 W HN 0.249 nan 8.180 nan 0.000 0.562 29 P HA 0.201 nan 4.420 nan 0.000 0.195 29 P C -0.608 176.530 177.300 -0.271 0.000 1.882 29 P CA 0.041 62.736 63.100 -0.675 0.000 1.111 29 P CB 0.235 31.169 31.700 -1.277 0.000 1.795 30 L N 0.359 121.444 121.223 -0.231 0.000 2.926 30 L HA 0.641 4.981 4.340 -0.000 0.000 0.183 30 L C 0.689 177.173 176.870 -0.644 0.000 1.766 30 L CA -0.549 54.107 54.840 -0.306 0.000 2.062 30 L CB 0.144 42.055 42.059 -0.247 0.000 2.755 30 L HN 0.164 nan 8.230 nan 0.000 0.584 31 D N -2.498 117.383 120.400 -0.866 0.000 2.865 31 D HA 0.177 4.817 4.640 -0.000 0.000 0.343 31 D C 0.077 176.030 176.300 -0.579 0.000 1.372 31 D CA -0.009 53.380 54.000 -1.019 0.000 0.862 31 D CB 0.843 41.421 40.800 -0.370 0.000 1.425 31 D HN 0.396 nan 8.370 nan 0.000 0.501 32 A N -0.353 122.356 122.820 -0.185 0.000 2.076 32 A HA -0.136 4.184 4.320 -0.000 0.000 0.220 32 A C 1.254 178.822 177.584 -0.027 0.000 1.160 32 A CA 1.918 53.986 52.037 0.051 0.000 0.653 32 A CB -0.842 18.242 19.000 0.140 0.000 0.801 32 A HN 0.496 nan 8.150 nan 0.000 0.455 33 D N -0.147 120.184 120.400 -0.115 0.000 2.312 33 D HA -0.122 4.518 4.640 -0.000 0.000 0.211 33 D C 1.950 178.154 176.300 -0.160 0.000 0.964 33 D CA 1.407 55.341 54.000 -0.110 0.000 0.877 33 D CB -0.408 40.336 40.800 -0.094 0.000 0.924 33 D HN 0.803 nan 8.370 nan 0.000 0.515 34 M N -2.460 116.964 119.600 -0.294 0.000 2.358 34 M HA -0.041 4.439 4.480 -0.000 0.000 0.264 34 M C 1.102 177.129 176.300 -0.455 0.000 1.064 34 M CA 1.179 56.224 55.300 -0.425 0.000 1.093 34 M CB -0.473 31.735 32.600 -0.654 0.000 1.401 34 M HN -0.044 nan 8.290 nan 0.000 0.440 35 W N 2.183 123.337 121.300 -0.243 0.000 3.353 35 W HA 0.144 4.804 4.660 -0.000 0.000 0.304 35 W C 1.955 178.265 176.519 -0.347 0.000 1.273 35 W CA -0.005 57.102 57.345 -0.396 0.000 1.773 35 W CB -0.033 29.034 29.460 -0.656 0.000 1.095 35 W HN 0.448 nan 8.180 nan 0.000 0.676 36 E N -0.293 119.881 120.200 -0.044 0.000 2.153 36 E HA -0.250 4.100 4.350 -0.000 0.000 0.194 36 E C 1.114 177.684 176.600 -0.050 0.000 0.988 36 E CA 1.256 57.598 56.400 -0.096 0.000 0.811 36 E CB -0.888 28.717 29.700 -0.157 0.000 0.746 36 E HN 0.386 nan 8.360 nan 0.000 0.466 37 Y N 1.185 121.527 120.300 0.070 0.000 2.337 37 Y HA -0.058 4.492 4.550 -0.000 0.000 0.293 37 Y C 2.438 178.416 175.900 0.129 0.000 1.123 37 Y CA 1.115 59.276 58.100 0.101 0.000 1.201 37 Y CB -0.064 38.425 38.460 0.048 0.000 1.011 37 Y HN 0.011 nan 8.280 nan 0.000 0.545 38 Q N -0.286 119.641 119.800 0.210 0.000 2.079 38 Q HA -0.147 4.193 4.340 -0.000 0.000 0.200 38 Q C 2.242 178.347 176.000 0.176 0.000 0.974 38 Q CA 1.594 57.495 55.803 0.163 0.000 0.840 38 Q CB -0.294 28.487 28.738 0.071 0.000 0.898 38 Q HN 0.500 nan 8.270 nan 0.000 0.430 39 M N -0.097 119.512 119.600 0.015 0.000 2.067 39 M HA -0.180 4.300 4.480 -0.000 0.000 0.260 39 M C 2.142 178.673 176.300 0.384 0.000 1.069 39 M CA 1.387 56.772 55.300 0.141 0.000 1.117 39 M CB -0.307 32.254 32.600 -0.065 0.000 1.334 39 M HN 0.181 nan 8.290 nan 0.000 0.407 40 E N 0.173 120.611 120.200 0.397 0.000 2.051 40 E HA -0.233 4.117 4.350 -0.000 0.000 0.192 40 E C 1.891 178.655 176.600 0.272 0.000 0.991 40 E CA 1.614 58.196 56.400 0.303 0.000 0.799 40 E CB -0.378 29.438 29.700 0.194 0.000 0.748 40 E HN 0.546 nan 8.360 nan 0.000 0.449 41 Y N 0.984 121.397 120.300 0.190 0.000 2.128 41 Y HA -0.206 4.344 4.550 -0.000 0.000 0.284 41 Y C 2.316 178.331 175.900 0.190 0.000 1.154 41 Y CA 1.957 60.160 58.100 0.173 0.000 1.149 41 Y CB -0.234 38.328 38.460 0.171 0.000 0.976 41 Y HN 0.005 nan 8.280 nan 0.000 0.505 42 L N -1.663 119.771 121.223 0.351 0.000 2.162 42 L HA -0.124 4.216 4.340 -0.000 0.000 0.205 42 L C 2.420 179.479 176.870 0.315 0.000 1.086 42 L CA 1.104 56.135 54.840 0.317 0.000 0.778 42 L CB -0.579 41.677 42.059 0.329 0.000 0.928 42 L HN -0.001 nan 8.230 nan 0.000 0.446 43 S N -0.424 115.452 115.700 0.292 0.000 2.474 43 S HA -0.110 4.360 4.470 -0.000 0.000 0.235 43 S C 1.907 176.586 174.600 0.131 0.000 0.997 43 S CA 1.305 59.652 58.200 0.245 0.000 0.949 43 S CB -0.131 63.251 63.200 0.303 0.000 0.766 43 S HN 0.550 nan 8.310 nan 0.000 0.517 44 S N 0.415 116.166 115.700 0.085 0.000 2.577 44 S HA 0.268 4.737 4.470 -0.000 0.000 0.219 44 S C 0.803 175.389 174.600 -0.022 0.000 0.962 44 S CA -0.451 57.758 58.200 0.014 0.000 0.921 44 S CB 0.065 63.263 63.200 -0.004 0.000 0.789 44 S HN 0.293 nan 8.310 nan 0.000 0.497 45 R N 0.242 120.750 120.500 0.014 0.000 2.659 45 R HA 0.390 4.730 4.340 -0.000 0.000 0.418 45 R C 0.978 177.297 176.300 0.031 0.000 1.076 45 R CA 0.311 56.420 56.100 0.016 0.000 1.093 45 R CB 0.634 30.931 30.300 -0.005 0.000 1.400 45 R HN 0.447 nan 8.270 nan 0.000 0.583 46 G N -0.016 108.768 108.800 -0.026 0.000 2.157 46 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.239 46 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.239 46 G C -0.351 174.315 174.900 -0.390 0.000 0.982 46 G CA -0.286 44.695 45.100 -0.199 0.000 0.650 46 G HN 0.268 nan 8.290 nan 0.000 0.527 47 Y N -0.283 120.054 120.300 0.062 0.000 2.457 47 Y HA 0.700 5.249 4.550 -0.000 0.000 0.333 47 Y C 0.859 176.822 175.900 0.105 0.000 1.119 47 Y CA -1.047 57.100 58.100 0.079 0.000 1.143 47 Y CB 1.052 39.570 38.460 0.098 0.000 1.230 47 Y HN 0.140 nan 8.280 nan 0.000 0.469 48 R N 1.514 122.157 120.500 0.239 0.000 2.254 48 R HA 0.387 4.727 4.340 -0.000 0.000 0.318 48 R C -1.044 175.393 176.300 0.229 0.000 1.031 48 R CA -0.298 55.925 56.100 0.204 0.000 0.905 48 R CB 0.485 30.865 30.300 0.134 0.000 1.050 48 R HN 0.864 nan 8.270 nan 0.000 0.456 49 T N 2.345 117.056 114.554 0.262 0.000 2.824 49 T HA 0.570 4.920 4.350 -0.000 0.000 0.282 49 T C -0.182 174.623 174.700 0.176 0.000 0.993 49 T CA -0.773 61.492 62.100 0.275 0.000 0.967 49 T CB 1.143 70.231 68.868 0.368 0.000 0.960 49 T HN 0.393 nan 8.240 nan 0.000 0.441 50 I N 2.081 122.746 120.570 0.158 0.000 2.608 50 I HA 0.792 4.962 4.170 -0.000 0.000 0.295 50 I C -0.237 175.963 176.117 0.138 0.000 1.049 50 I CA -0.858 60.509 61.300 0.112 0.000 1.063 50 I CB 2.223 40.263 38.000 0.067 0.000 1.248 50 I HN 1.072 nan 8.210 nan 0.000 0.424 51 A N 5.161 128.058 122.820 0.129 0.000 2.540 51 A HA 0.814 5.134 4.320 -0.000 0.000 0.297 51 A C -1.227 176.505 177.584 0.246 0.000 1.056 51 A CA -0.506 51.608 52.037 0.128 0.000 0.700 51 A CB 0.926 19.927 19.000 0.001 0.000 1.280 51 A HN 0.600 nan 8.150 nan 0.000 0.398 52 F N -0.080 120.032 119.950 0.269 0.000 2.594 52 F HA 0.850 5.376 4.527 -0.000 0.000 0.335 52 F C -0.765 175.287 175.800 0.421 0.000 1.058 52 F CA -1.285 56.920 58.000 0.341 0.000 0.981 52 F CB 1.048 40.230 39.000 0.304 0.000 1.289 52 F HN 0.310 nan 8.300 nan 0.000 0.490 53 D N 1.678 122.394 120.400 0.527 0.000 2.359 53 D HA 0.210 4.850 4.640 -0.000 0.000 0.230 53 D C -0.128 176.567 176.300 0.658 0.000 1.118 53 D CA -0.293 53.988 54.000 0.468 0.000 0.844 53 D CB 1.190 42.217 40.800 0.378 0.000 1.059 53 D HN 0.609 nan 8.370 nan 0.000 0.493 54 R N 2.212 123.127 120.500 0.691 0.000 2.698 54 R HA 0.004 4.344 4.340 -0.000 0.000 0.266 54 R C 0.401 177.000 176.300 0.499 0.000 1.026 54 R CA -0.535 55.882 56.100 0.529 0.000 1.102 54 R CB 0.639 30.932 30.300 -0.013 0.000 0.978 54 R HN 0.462 nan 8.270 nan 0.000 0.436 55 R N 2.605 123.324 120.500 0.366 0.000 2.500 55 R HA 0.004 4.344 4.340 -0.000 0.000 0.281 55 R C 0.659 177.139 176.300 0.301 0.000 0.953 55 R CA 0.629 56.900 56.100 0.285 0.000 1.108 55 R CB -0.072 30.385 30.300 0.262 0.000 0.901 55 R HN 0.915 nan 8.270 nan 0.000 0.410 56 G N 1.409 110.278 108.800 0.114 0.000 2.195 56 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.246 56 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.246 56 G C -0.332 174.270 174.900 -0.497 0.000 0.984 56 G CA 0.113 45.117 45.100 -0.162 0.000 0.633 56 G HN 0.554 nan 8.290 nan 0.000 0.525 57 F N -0.047 119.943 119.950 0.067 0.000 2.593 57 F HA 0.647 5.174 4.527 -0.000 0.000 0.320 57 F C 1.307 177.099 175.800 -0.014 0.000 1.060 57 F CA 0.400 58.412 58.000 0.020 0.000 0.940 57 F CB 1.559 40.603 39.000 0.074 0.000 1.268 57 F HN 0.875 nan 8.300 nan 0.000 0.475 58 G N 1.988 110.831 108.800 0.071 0.000 2.583 58 G HA2 -0.345 3.614 3.960 -0.000 0.000 0.292 58 G HA3 -0.345 3.614 3.960 -0.000 0.000 0.292 58 G C 0.730 175.592 174.900 -0.064 0.000 1.203 58 G CA 0.447 45.531 45.100 -0.027 0.000 0.987 58 G HN 0.693 nan 8.290 nan 0.000 0.554 59 R N 0.659 121.091 120.500 -0.113 0.000 2.359 59 R HA 0.434 4.774 4.340 -0.000 0.000 0.231 59 R C 0.976 177.268 176.300 -0.013 0.000 0.913 59 R CA 0.475 56.465 56.100 -0.184 0.000 1.075 59 R CB 0.329 30.272 30.300 -0.595 0.000 1.087 59 R HN 0.314 nan 8.270 nan 0.000 0.515 60 S N 0.627 116.376 115.700 0.082 0.000 2.632 60 S HA 0.101 4.571 4.470 -0.000 0.000 0.267 60 S C -0.129 174.500 174.600 0.049 0.000 1.276 60 S CA -0.669 57.599 58.200 0.113 0.000 0.998 60 S CB 0.882 64.191 63.200 0.181 0.000 0.953 60 S HN 0.076 nan 8.310 nan 0.000 0.547 61 D N 1.566 121.987 120.400 0.035 0.000 2.362 61 D HA 0.094 4.734 4.640 -0.000 0.000 0.238 61 D C 0.056 176.371 176.300 0.024 0.000 1.212 61 D CA 0.449 54.461 54.000 0.021 0.000 0.902 61 D CB 0.307 41.117 40.800 0.016 0.000 1.180 61 D HN 0.417 nan 8.370 nan 0.000 0.445 62 Q N 1.137 120.947 119.800 0.016 0.000 2.815 62 Q HA 0.262 4.602 4.340 -0.000 0.000 0.329 62 Q C -2.066 173.967 176.000 0.054 0.000 1.037 62 Q CA -1.471 54.336 55.803 0.007 0.000 1.002 62 Q CB 1.168 29.894 28.738 -0.020 0.000 1.274 62 Q HN 0.258 nan 8.270 nan 0.000 0.452 63 P HA -0.121 nan 4.420 nan 0.000 0.271 63 P C 0.249 177.632 177.300 0.138 0.000 1.216 63 P CA -0.279 62.887 63.100 0.110 0.000 0.776 63 P CB 1.161 32.916 31.700 0.092 0.000 0.881 64 W N 3.480 124.783 121.300 0.004 0.000 2.363 64 W HA -0.102 4.558 4.660 -0.000 0.000 0.296 64 W C 0.178 176.702 176.519 0.008 0.000 1.212 64 W CA 1.783 59.130 57.345 0.002 0.000 1.260 64 W CB 0.025 29.483 29.460 -0.004 0.000 1.131 64 W HN 0.406 nan 8.180 nan 0.000 0.530 65 T N -3.448 111.162 114.554 0.094 0.000 2.948 65 T HA 0.543 4.893 4.350 -0.000 0.000 0.285 65 T C 0.843 175.532 174.700 -0.019 0.000 1.019 65 T CA 0.254 62.348 62.100 -0.009 0.000 1.013 65 T CB 1.510 70.426 68.868 0.080 0.000 1.117 65 T HN 0.444 nan 8.240 nan 0.000 0.533 66 G N 1.188 109.952 108.800 -0.060 0.000 2.136 66 G HA2 -0.222 3.737 3.960 -0.000 0.000 0.242 66 G HA3 -0.222 3.737 3.960 -0.000 0.000 0.242 66 G C 0.047 174.862 174.900 -0.141 0.000 0.989 66 G CA -0.232 44.824 45.100 -0.074 0.000 0.682 66 G HN 0.858 nan 8.290 nan 0.000 0.522 67 N N 1.886 120.499 118.700 -0.145 0.000 3.124 67 N HA 0.394 5.134 4.740 -0.000 0.000 0.284 67 N C -0.379 174.884 175.510 -0.412 0.000 1.209 67 N CA 0.943 53.935 53.050 -0.097 0.000 1.149 67 N CB 0.513 39.039 38.487 0.064 0.000 1.434 67 N HN 0.830 nan 8.380 nan 0.000 0.529 68 D N -2.300 117.502 120.400 -0.996 0.000 2.599 68 D HA 0.120 4.760 4.640 -0.000 0.000 0.252 68 D C 0.207 175.847 176.300 -1.100 0.000 1.232 68 D CA -0.724 52.818 54.000 -0.764 0.000 0.819 68 D CB 0.299 40.902 40.800 -0.328 0.000 1.401 68 D HN -0.148 nan 8.370 nan 0.000 0.429 69 Y N 0.152 120.215 120.300 -0.396 0.000 2.352 69 Y HA -0.053 4.496 4.550 -0.000 0.000 0.292 69 Y C 1.463 177.367 175.900 0.007 0.000 1.136 69 Y CA 1.291 59.366 58.100 -0.041 0.000 1.227 69 Y CB -0.091 38.523 38.460 0.256 0.000 0.991 69 Y HN 0.440 nan 8.280 nan 0.000 0.545 70 D N -1.202 119.239 120.400 0.069 0.000 2.123 70 D HA -0.123 4.516 4.640 -0.000 0.000 0.200 70 D C 2.116 178.451 176.300 0.058 0.000 0.976 70 D CA 1.769 55.818 54.000 0.082 0.000 0.831 70 D CB -0.506 40.311 40.800 0.028 0.000 0.974 70 D HN 0.230 nan 8.370 nan 0.000 0.469 71 T N 0.778 115.286 114.554 -0.077 0.000 2.788 71 T HA -0.111 4.239 4.350 -0.000 0.000 0.268 71 T C 1.661 176.425 174.700 0.106 0.000 1.044 71 T CA 0.672 62.755 62.100 -0.028 0.000 1.139 71 T CB -0.306 68.499 68.868 -0.105 0.000 0.867 71 T HN 0.044 nan 8.240 nan 0.000 0.454 72 F N 1.846 121.861 119.950 0.108 0.000 2.171 72 F HA 0.148 4.675 4.527 -0.000 0.000 0.300 72 F C 2.661 178.541 175.800 0.133 0.000 1.090 72 F CA -0.042 58.021 58.000 0.106 0.000 1.293 72 F CB -1.419 37.630 39.000 0.082 0.000 1.013 72 F HN 0.156 nan 8.300 nan 0.000 0.486 73 A N -0.128 122.917 122.820 0.375 0.000 1.930 73 A HA -0.153 4.166 4.320 -0.000 0.000 0.217 73 A C 1.944 179.687 177.584 0.266 0.000 1.175 73 A CA 1.923 54.169 52.037 0.348 0.000 0.627 73 A CB -0.714 18.515 19.000 0.382 0.000 0.815 73 A HN 0.242 nan 8.150 nan 0.000 0.443 74 D N 0.118 120.660 120.400 0.237 0.000 2.137 74 D HA -0.077 4.563 4.640 -0.000 0.000 0.202 74 D C 1.350 177.694 176.300 0.073 0.000 0.970 74 D CA 1.059 55.169 54.000 0.183 0.000 0.837 74 D CB -0.367 40.557 40.800 0.206 0.000 0.981 74 D HN 0.329 nan 8.370 nan 0.000 0.475 75 D N 0.630 121.094 120.400 0.107 0.000 2.126 75 D HA -0.159 4.481 4.640 -0.000 0.000 0.190 75 D C 2.264 178.492 176.300 -0.119 0.000 1.001 75 D CA 0.644 54.695 54.000 0.085 0.000 0.841 75 D CB -0.372 40.497 40.800 0.115 0.000 0.949 75 D HN 0.270 nan 8.370 nan 0.000 0.446 76 I N 1.114 121.555 120.570 -0.215 0.000 2.208 76 I HA -0.303 3.867 4.170 -0.000 0.000 0.245 76 I C 2.508 178.332 176.117 -0.488 0.000 1.097 76 I CA 1.165 62.204 61.300 -0.435 0.000 1.363 76 I CB -0.259 37.529 38.000 -0.353 0.000 1.051 76 I HN -0.056 nan 8.210 nan 0.000 0.413 77 A N 0.250 122.871 122.820 -0.332 0.000 1.883 77 A HA -0.271 4.049 4.320 -0.000 0.000 0.217 77 A C 2.259 179.665 177.584 -0.296 0.000 1.186 77 A CA 1.675 53.524 52.037 -0.314 0.000 0.624 77 A CB -0.662 18.002 19.000 -0.560 0.000 0.822 77 A HN 0.492 nan 8.150 nan 0.000 0.444 78 Q N -1.138 118.508 119.800 -0.256 0.000 2.084 78 Q HA -0.174 4.166 4.340 -0.000 0.000 0.202 78 Q C 2.109 177.722 176.000 -0.644 0.000 0.978 78 Q CA 1.402 57.027 55.803 -0.297 0.000 0.844 78 Q CB -0.400 28.273 28.738 -0.108 0.000 0.898 78 Q HN 0.588 nan 8.270 nan 0.000 0.426 79 L N 0.994 121.655 121.223 -0.937 0.000 1.989 79 L HA -0.188 4.152 4.340 -0.000 0.000 0.211 79 L C 2.015 178.500 176.870 -0.642 0.000 1.071 79 L CA 1.680 55.833 54.840 -1.145 0.000 0.749 79 L CB -0.535 40.920 42.059 -1.007 0.000 0.890 79 L HN 0.180 nan 8.230 nan 0.000 0.431 80 I N -0.476 119.795 120.570 -0.498 0.000 2.208 80 I HA -0.313 3.857 4.170 -0.000 0.000 0.245 80 I C 2.443 178.418 176.117 -0.237 0.000 1.097 80 I CA 1.571 62.664 61.300 -0.346 0.000 1.363 80 I CB -0.331 37.454 38.000 -0.357 0.000 1.051 80 I HN 0.372 nan 8.210 nan 0.000 0.413 81 E N -0.282 119.788 120.200 -0.217 0.000 2.051 81 E HA -0.313 4.037 4.350 -0.000 0.000 0.192 81 E C 2.092 178.627 176.600 -0.108 0.000 0.991 81 E CA 1.604 57.927 56.400 -0.129 0.000 0.799 81 E CB -0.243 29.404 29.700 -0.088 0.000 0.748 81 E HN 0.499 nan 8.360 nan 0.000 0.449 82 H N 0.276 119.185 119.070 -0.269 0.000 2.390 82 H HA -0.094 4.462 4.556 -0.000 0.000 0.298 82 H C 1.533 176.764 175.328 -0.162 0.000 1.106 82 H CA 1.521 57.438 56.048 -0.219 0.000 1.297 82 H CB 0.045 29.599 29.762 -0.346 0.000 1.375 82 H HN 0.071 nan 8.280 nan 0.000 0.509 83 L N -0.450 120.677 121.223 -0.160 0.000 2.607 83 L HA 0.077 4.417 4.340 -0.000 0.000 0.228 83 L C 0.427 177.229 176.870 -0.113 0.000 1.123 83 L CA 0.343 55.096 54.840 -0.146 0.000 0.890 83 L CB 0.169 42.148 42.059 -0.132 0.000 1.103 83 L HN 0.259 nan 8.230 nan 0.000 0.468 84 D N 1.536 121.868 120.400 -0.112 0.000 2.686 84 D HA -0.195 4.445 4.640 -0.000 0.000 0.235 84 D C -0.024 176.237 176.300 -0.066 0.000 1.160 84 D CA 0.575 54.527 54.000 -0.079 0.000 0.645 84 D CB -0.855 39.908 40.800 -0.062 0.000 1.039 84 D HN 0.169 nan 8.370 nan 0.000 0.423 85 L N -0.208 120.964 121.223 -0.085 0.000 2.439 85 L HA 0.291 4.631 4.340 -0.000 0.000 0.269 85 L C 1.201 178.046 176.870 -0.042 0.000 1.179 85 L CA 0.319 55.119 54.840 -0.067 0.000 0.828 85 L CB 0.638 42.640 42.059 -0.094 0.000 1.106 85 L HN -0.025 nan 8.230 nan 0.000 0.467 86 K N 0.963 121.348 120.400 -0.025 0.000 2.477 86 K HA 0.297 4.617 4.320 -0.000 0.000 0.255 86 K C -0.669 175.929 176.600 -0.003 0.000 0.952 86 K CA -0.861 55.421 56.287 -0.009 0.000 0.826 86 K CB 1.988 34.484 32.500 -0.006 0.000 1.331 86 K HN 0.545 nan 8.250 nan 0.000 0.437 87 E N -0.473 119.730 120.200 0.005 0.000 2.440 87 E HA -0.196 4.154 4.350 -0.000 0.000 0.246 87 E C -0.425 176.179 176.600 0.006 0.000 1.165 87 E CA 0.305 56.711 56.400 0.009 0.000 0.726 87 E CB -1.443 28.263 29.700 0.010 0.000 1.271 87 E HN 0.260 nan 8.360 nan 0.000 0.397 88 V N 1.087 120.998 119.914 -0.006 0.000 2.530 88 V HA 0.130 4.250 4.120 -0.000 0.000 0.282 88 V C 0.445 176.522 176.094 -0.028 0.000 1.048 88 V CA 0.339 62.620 62.300 -0.033 0.000 0.997 88 V CB 1.576 33.353 31.823 -0.076 0.000 0.987 88 V HN 0.233 nan 8.190 nan 0.000 0.477 89 T N 8.940 123.464 114.554 -0.049 0.000 2.729 89 T HA 0.417 4.767 4.350 -0.000 0.000 0.296 89 T C -0.117 174.486 174.700 -0.163 0.000 0.928 89 T CA -0.051 62.020 62.100 -0.048 0.000 1.045 89 T CB 0.263 69.120 68.868 -0.018 0.000 0.902 89 T HN 0.547 nan 8.240 nan 0.000 0.500 90 L N 4.010 125.161 121.223 -0.119 0.000 2.276 90 L HA 0.564 4.904 4.340 -0.000 0.000 0.286 90 L C -0.381 176.349 176.870 -0.233 0.000 1.061 90 L CA -0.800 53.935 54.840 -0.174 0.000 0.807 90 L CB 1.100 43.118 42.059 -0.069 0.000 1.177 90 L HN 0.334 nan 8.230 nan 0.000 0.429 91 V N 2.347 122.034 119.914 -0.379 0.000 2.443 91 V HA 0.659 4.779 4.120 -0.000 0.000 0.293 91 V C 0.255 176.235 176.094 -0.191 0.000 1.021 91 V CA -0.511 61.559 62.300 -0.382 0.000 0.848 91 V CB 1.660 33.036 31.823 -0.744 0.000 0.998 91 V HN 0.861 nan 8.190 nan 0.000 0.424 92 G N 3.295 112.108 108.800 0.021 0.000 2.590 92 G HA2 0.652 4.612 3.960 -0.000 0.000 0.310 92 G HA3 0.652 4.612 3.960 -0.000 0.000 0.310 92 G C -1.599 173.493 174.900 0.320 0.000 1.347 92 G CA -0.506 44.701 45.100 0.177 0.000 0.963 92 G HN 0.487 nan 8.290 nan 0.000 0.494 93 F N 3.558 123.694 119.950 0.311 0.000 2.436 93 F HA 0.624 5.151 4.527 -0.000 0.000 0.340 93 F C 0.923 176.703 175.800 -0.033 0.000 1.113 93 F CA 0.390 58.432 58.000 0.069 0.000 1.022 93 F CB 1.817 40.712 39.000 -0.175 0.000 1.128 93 F HN 0.846 nan 8.300 nan 0.000 0.466 94 S N 4.912 120.084 115.700 -0.880 0.000 4.114 94 S HA -0.395 4.075 4.470 -0.000 0.000 0.618 94 S C 1.586 175.958 174.600 -0.381 0.000 1.937 94 S CA 2.277 59.991 58.200 -0.809 0.000 4.228 94 S CB -1.491 60.919 63.200 -1.317 0.000 0.216 94 S HN 1.114 nan 8.310 nan 0.000 0.528 95 M N 1.161 120.597 119.600 -0.273 0.000 2.358 95 M HA 0.177 4.657 4.480 -0.000 0.000 0.264 95 M C 1.771 178.126 176.300 0.092 0.000 1.064 95 M CA 2.299 57.585 55.300 -0.023 0.000 1.093 95 M CB -0.920 31.768 32.600 0.147 0.000 1.401 95 M HN 0.505 nan 8.290 nan 0.000 0.440 96 G N 0.169 108.963 108.800 -0.010 0.000 2.650 96 G HA2 0.140 4.100 3.960 -0.000 0.000 0.214 96 G HA3 0.140 4.100 3.960 -0.000 0.000 0.214 96 G C 1.382 176.316 174.900 0.057 0.000 1.136 96 G CA 0.403 45.536 45.100 0.056 0.000 0.789 96 G HN 0.624 nan 8.290 nan 0.000 0.536 97 G N 0.991 109.763 108.800 -0.046 0.000 2.422 97 G HA2 0.019 3.979 3.960 -0.000 0.000 0.218 97 G HA3 0.019 3.979 3.960 -0.000 0.000 0.218 97 G C 1.675 176.415 174.900 -0.266 0.000 1.146 97 G CA 1.234 46.258 45.100 -0.126 0.000 0.769 97 G HN 0.474 nan 8.290 nan 0.000 0.547 98 G N 1.274 109.837 108.800 -0.396 0.000 2.403 98 G HA2 -0.108 3.851 3.960 -0.000 0.000 0.216 98 G HA3 -0.108 3.851 3.960 -0.000 0.000 0.216 98 G C 1.441 176.218 174.900 -0.204 0.000 1.154 98 G CA 1.420 45.920 45.100 -1.000 0.000 0.784 98 G HN 0.540 nan 8.290 nan 0.000 0.538 99 D N 1.000 121.606 120.400 0.344 0.000 2.289 99 D HA -0.091 4.549 4.640 -0.000 0.000 0.207 99 D C 2.535 179.013 176.300 0.297 0.000 0.966 99 D CA 1.133 55.435 54.000 0.505 0.000 0.868 99 D CB -0.761 40.397 40.800 0.596 0.000 0.943 99 D HN 0.401 nan 8.370 nan 0.000 0.514 100 V N -1.242 118.776 119.914 0.173 0.000 2.453 100 V HA 0.104 4.224 4.120 -0.000 0.000 0.247 100 V C 2.520 178.704 176.094 0.149 0.000 1.048 100 V CA 1.170 63.559 62.300 0.149 0.000 1.049 100 V CB -1.099 30.765 31.823 0.067 0.000 0.672 100 V HN 0.223 nan 8.190 nan 0.000 0.457 101 A N 1.104 123.945 122.820 0.036 0.000 1.933 101 A HA -0.165 4.155 4.320 -0.000 0.000 0.218 101 A C 2.375 180.034 177.584 0.126 0.000 1.175 101 A CA 2.097 54.152 52.037 0.030 0.000 0.628 101 A CB -0.586 18.352 19.000 -0.103 0.000 0.814 101 A HN 0.551 nan 8.150 nan 0.000 0.444 102 R N -1.573 119.046 120.500 0.198 0.000 2.153 102 R HA -0.060 4.280 4.340 -0.000 0.000 0.218 102 R C 1.756 178.205 176.300 0.248 0.000 1.072 102 R CA 1.346 57.602 56.100 0.261 0.000 0.990 102 R CB -0.984 29.549 30.300 0.389 0.000 0.889 102 R HN 0.594 nan 8.270 nan 0.000 0.452 103 Y N 0.636 121.048 120.300 0.186 0.000 2.097 103 Y HA -0.215 4.334 4.550 -0.000 0.000 0.282 103 Y C 1.678 177.687 175.900 0.181 0.000 1.152 103 Y CA 2.239 60.450 58.100 0.185 0.000 1.136 103 Y CB -0.376 38.127 38.460 0.073 0.000 0.975 103 Y HN 0.049 nan 8.280 nan 0.000 0.498 104 I N 0.473 121.002 120.570 -0.069 0.000 2.127 104 I HA -0.384 3.786 4.170 -0.000 0.000 0.241 104 I C 2.763 178.811 176.117 -0.115 0.000 1.075 104 I CA 1.467 62.681 61.300 -0.143 0.000 1.334 104 I CB -1.021 36.995 38.000 0.027 0.000 1.040 104 I HN 0.386 nan 8.210 nan 0.000 0.405 105 A N 0.802 123.608 122.820 -0.024 0.000 1.917 105 A HA -0.240 4.079 4.320 -0.000 0.000 0.219 105 A C 2.392 179.930 177.584 -0.077 0.000 1.182 105 A CA 1.913 53.936 52.037 -0.024 0.000 0.633 105 A CB -0.617 18.401 19.000 0.030 0.000 0.819 105 A HN 0.380 nan 8.150 nan 0.000 0.448 106 R N -2.244 118.203 120.500 -0.087 0.000 2.210 106 R HA 0.080 4.420 4.340 -0.000 0.000 0.203 106 R C 1.077 177.098 176.300 -0.465 0.000 1.010 106 R CA 1.027 56.998 56.100 -0.214 0.000 1.008 106 R CB -0.007 30.205 30.300 -0.147 0.000 0.923 106 R HN 0.695 nan 8.270 nan 0.000 0.469 107 H N -1.277 117.615 119.070 -0.297 0.000 3.233 107 H HA 0.242 4.797 4.556 -0.000 0.000 0.263 107 H C 0.782 175.941 175.328 -0.282 0.000 1.168 107 H CA 0.495 56.348 56.048 -0.325 0.000 1.159 107 H CB 1.428 30.897 29.762 -0.489 0.000 1.593 107 H HN 0.297 nan 8.280 nan 0.000 0.580 108 G N 1.278 109.971 108.800 -0.179 0.000 2.796 108 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.571 108 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.571 108 G C 0.473 175.314 174.900 -0.100 0.000 1.370 108 G CA 0.059 45.095 45.100 -0.107 0.000 0.856 108 G HN 0.353 nan 8.290 nan 0.000 0.538 109 S N -1.039 114.645 115.700 -0.026 0.000 2.664 109 S HA 0.606 5.076 4.470 -0.000 0.000 0.245 109 S C 1.925 176.549 174.600 0.040 0.000 1.019 109 S CA 0.897 59.111 58.200 0.024 0.000 0.996 109 S CB 0.941 64.158 63.200 0.028 0.000 0.878 109 S HN 2.106 nan 8.310 nan 0.000 0.493 110 A N 2.907 125.745 122.820 0.030 0.000 1.908 110 A HA -0.061 4.259 4.320 -0.000 0.000 0.218 110 A C 2.177 179.787 177.584 0.043 0.000 1.181 110 A CA 1.156 53.211 52.037 0.031 0.000 0.627 110 A CB -0.449 18.566 19.000 0.025 0.000 0.818 110 A HN 0.540 nan 8.150 nan 0.000 0.445 111 R N -1.129 119.415 120.500 0.073 0.000 2.319 111 R HA 0.210 4.549 4.340 -0.000 0.000 0.204 111 R C -0.745 175.594 176.300 0.064 0.000 0.954 111 R CA -0.045 56.096 56.100 0.067 0.000 1.066 111 R CB 0.173 30.521 30.300 0.079 0.000 0.991 111 R HN 0.295 nan 8.270 nan 0.000 0.486 112 V N 0.154 120.113 119.914 0.076 0.000 2.448 112 V HA 0.325 4.445 4.120 -0.000 0.000 0.295 112 V C 0.485 176.607 176.094 0.047 0.000 1.025 112 V CA -0.374 61.970 62.300 0.073 0.000 0.859 112 V CB 1.631 33.527 31.823 0.122 0.000 0.988 112 V HN 0.154 nan 8.190 nan 0.000 0.431 113 A N 3.489 126.329 122.820 0.033 0.000 2.147 113 A HA 0.717 5.037 4.320 -0.000 0.000 0.211 113 A C 0.953 178.557 177.584 0.033 0.000 1.160 113 A CA 0.797 52.845 52.037 0.018 0.000 0.781 113 A CB 0.155 19.154 19.000 -0.001 0.000 0.842 113 A HN 1.249 nan 8.150 nan 0.000 0.475 114 G N -1.547 107.305 108.800 0.087 0.000 2.489 114 G HA2 0.496 4.456 3.960 -0.000 0.000 0.291 114 G HA3 0.496 4.456 3.960 -0.000 0.000 0.291 114 G C -2.120 172.901 174.900 0.202 0.000 1.487 114 G CA -0.400 44.828 45.100 0.214 0.000 0.795 114 G HN 0.668 nan 8.290 nan 0.000 0.513 115 L N 0.597 121.943 121.223 0.204 0.000 2.436 115 L HA 0.847 5.187 4.340 -0.000 0.000 0.268 115 L C -1.077 175.703 176.870 -0.150 0.000 0.974 115 L CA -0.812 54.042 54.840 0.022 0.000 0.826 115 L CB 2.260 44.333 42.059 0.024 0.000 1.291 115 L HN 0.514 nan 8.230 nan 0.000 0.406 116 V N 6.048 125.839 119.914 -0.206 0.000 2.531 116 V HA 0.514 4.633 4.120 -0.000 0.000 0.301 116 V C -0.503 175.512 176.094 -0.131 0.000 1.034 116 V CA -0.509 61.620 62.300 -0.285 0.000 0.865 116 V CB 1.763 33.382 31.823 -0.341 0.000 0.995 116 V HN 0.596 nan 8.190 nan 0.000 0.424 117 L N 6.045 127.210 121.223 -0.097 0.000 2.316 117 L HA 0.579 4.918 4.340 -0.000 0.000 0.280 117 L C -0.820 176.057 176.870 0.011 0.000 1.006 117 L CA -0.263 54.555 54.840 -0.036 0.000 0.836 117 L CB 1.411 43.444 42.059 -0.043 0.000 1.221 117 L HN 0.423 nan 8.230 nan 0.000 0.418 118 L N 3.521 124.787 121.223 0.071 0.000 2.294 118 L HA 0.445 4.785 4.340 -0.000 0.000 0.283 118 L C 1.075 177.964 176.870 0.032 0.000 1.015 118 L CA -0.591 54.350 54.840 0.168 0.000 0.831 118 L CB 1.586 43.808 42.059 0.272 0.000 1.217 118 L HN 0.872 nan 8.230 nan 0.000 0.420 119 G N 2.776 111.503 108.800 -0.122 0.000 2.390 119 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.299 119 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.299 119 G C 0.374 175.014 174.900 -0.434 0.000 1.002 119 G CA 0.500 45.204 45.100 -0.659 0.000 0.979 119 G HN 0.834 nan 8.290 nan 0.000 0.513 120 A N -0.970 121.733 122.820 -0.195 0.000 2.302 120 A HA 0.764 5.084 4.320 -0.000 0.000 0.285 120 A C 1.623 179.115 177.584 -0.152 0.000 1.105 120 A CA 0.226 52.153 52.037 -0.184 0.000 0.816 120 A CB 1.162 20.089 19.000 -0.122 0.000 1.067 120 A HN 1.516 nan 8.150 nan 0.000 0.489 121 V N -0.525 119.224 119.914 -0.276 0.000 3.217 121 V HA 0.025 4.145 4.120 -0.000 0.000 0.264 121 V C 1.027 177.056 176.094 -0.107 0.000 1.135 121 V CA 1.144 63.258 62.300 -0.309 0.000 1.142 121 V CB -2.087 29.587 31.823 -0.248 0.000 0.754 121 V HN 0.892 nan 8.190 nan 0.000 0.484 122 T N 0.007 114.450 114.554 -0.185 0.000 2.932 122 T HA 0.215 4.565 4.350 -0.000 0.000 0.312 122 T C -1.160 173.528 174.700 -0.021 0.000 1.071 122 T CA -0.366 61.656 62.100 -0.132 0.000 1.128 122 T CB 0.831 69.562 68.868 -0.228 0.000 0.984 122 T HN 0.382 nan 8.240 nan 0.000 0.549 123 P HA 0.188 nan 4.420 nan 0.000 0.245 123 P C -0.213 177.159 177.300 0.120 0.000 1.203 123 P CA 0.176 63.309 63.100 0.055 0.000 0.792 123 P CB -0.009 31.682 31.700 -0.015 0.000 0.997 124 L N -4.954 116.301 121.223 0.053 0.000 2.789 124 L HA 0.389 4.729 4.340 -0.000 0.000 0.258 124 L C -0.414 176.588 176.870 0.219 0.000 0.966 124 L CA -1.460 53.432 54.840 0.088 0.000 0.916 124 L CB -0.486 41.467 42.059 -0.177 0.000 1.475 124 L HN -0.180 nan 8.230 nan 0.000 0.418 125 F N 0.141 120.167 119.950 0.127 0.000 2.536 125 F HA 0.632 5.159 4.527 -0.000 0.000 0.278 125 F C 1.337 177.318 175.800 0.302 0.000 0.945 125 F CA 0.378 58.513 58.000 0.223 0.000 1.244 125 F CB 1.238 40.376 39.000 0.230 0.000 1.118 125 F HN 0.789 nan 8.300 nan 0.000 0.725 126 G N 0.655 109.607 108.800 0.253 0.000 2.557 126 G HA2 0.312 4.272 3.960 -0.000 0.000 0.292 126 G HA3 0.312 4.272 3.960 -0.000 0.000 0.292 126 G C -1.110 173.922 174.900 0.220 0.000 1.237 126 G CA -0.542 44.688 45.100 0.217 0.000 0.978 126 G HN 0.269 nan 8.290 nan 0.000 0.498 127 Q N -0.384 119.523 119.800 0.177 0.000 2.394 127 Q HA 0.306 4.645 4.340 -0.000 0.000 0.248 127 Q C -0.230 175.849 176.000 0.131 0.000 0.992 127 Q CA 0.174 56.078 55.803 0.168 0.000 0.888 127 Q CB 0.871 29.663 28.738 0.090 0.000 1.257 127 Q HN 0.191 nan 8.270 nan 0.000 0.462 128 K N 1.459 121.952 120.400 0.156 0.000 2.433 128 K HA 0.300 4.620 4.320 -0.000 0.000 0.252 128 K C -2.046 174.606 176.600 0.086 0.000 1.015 128 K CA -2.071 54.272 56.287 0.092 0.000 0.860 128 K CB 1.035 33.581 32.500 0.077 0.000 1.359 128 K HN 0.170 nan 8.250 nan 0.000 0.452 129 P HA -0.178 nan 4.420 nan 0.000 0.216 129 P C 0.316 177.646 177.300 0.050 0.000 1.150 129 P CA 1.544 64.666 63.100 0.037 0.000 0.843 129 P CB 0.200 31.912 31.700 0.020 0.000 0.787 130 D N -3.189 117.257 120.400 0.076 0.000 2.358 130 D HA -0.033 4.607 4.640 -0.000 0.000 0.224 130 D C -0.315 176.096 176.300 0.186 0.000 1.123 130 D CA -0.293 53.763 54.000 0.094 0.000 0.833 130 D CB -0.648 40.200 40.800 0.079 0.000 0.946 130 D HN 0.190 nan 8.370 nan 0.000 0.505 131 Y N 0.679 120.980 120.300 0.001 0.000 2.634 131 Y HA 0.238 4.788 4.550 -0.000 0.000 0.300 131 Y C -2.044 173.864 175.900 0.012 0.000 0.977 131 Y CA -1.797 56.309 58.100 0.009 0.000 1.134 131 Y CB 1.397 39.869 38.460 0.019 0.000 1.161 131 Y HN -0.159 nan 8.280 nan 0.000 0.623 132 P HA -0.200 nan 4.420 nan 0.000 0.225 132 P C 1.036 178.269 177.300 -0.112 0.000 1.148 132 P CA 1.228 64.299 63.100 -0.048 0.000 0.779 132 P CB 0.314 31.984 31.700 -0.049 0.000 0.780 133 Q N 0.113 119.747 119.800 -0.276 0.000 2.435 133 Q HA 0.043 4.382 4.340 -0.000 0.000 0.207 133 Q C 1.121 177.021 176.000 -0.167 0.000 0.956 133 Q CA 0.673 56.314 55.803 -0.270 0.000 0.917 133 Q CB -1.178 27.327 28.738 -0.388 0.000 0.997 133 Q HN 0.046 nan 8.270 nan 0.000 0.497 134 G N 1.335 110.101 108.800 -0.057 0.000 2.712 134 G HA2 0.278 4.238 3.960 -0.000 0.000 0.258 134 G HA3 0.278 4.238 3.960 -0.000 0.000 0.258 134 G C -0.442 174.539 174.900 0.134 0.000 1.241 134 G CA -0.466 44.775 45.100 0.234 0.000 0.923 134 G HN 0.124 nan 8.290 nan 0.000 0.548 135 V N 2.422 122.434 119.914 0.164 0.000 2.508 135 V HA 0.146 4.265 4.120 -0.000 0.000 0.281 135 V C -1.676 174.423 176.094 0.008 0.000 1.041 135 V CA -0.926 61.378 62.300 0.007 0.000 1.016 135 V CB 1.241 32.959 31.823 -0.175 0.000 0.984 135 V HN 0.490 nan 8.190 nan 0.000 0.478 136 P HA 0.118 nan 4.420 nan 0.000 0.266 136 P C 0.974 178.252 177.300 -0.037 0.000 1.195 136 P CA 0.039 63.109 63.100 -0.049 0.000 0.768 136 P CB 0.535 32.181 31.700 -0.089 0.000 0.838 137 L N 2.162 123.410 121.223 0.041 0.000 2.191 137 L HA -0.154 4.185 4.340 -0.000 0.000 0.212 137 L C 1.756 178.634 176.870 0.013 0.000 1.103 137 L CA 1.442 56.348 54.840 0.110 0.000 0.769 137 L CB -0.693 41.399 42.059 0.056 0.000 0.908 137 L HN 0.509 nan 8.230 nan 0.000 0.438 138 D N -0.483 119.876 120.400 -0.068 0.000 2.312 138 D HA -0.113 4.526 4.640 -0.000 0.000 0.211 138 D C 2.047 178.214 176.300 -0.222 0.000 0.964 138 D CA 0.728 54.666 54.000 -0.105 0.000 0.877 138 D CB -0.195 40.555 40.800 -0.083 0.000 0.924 138 D HN 0.216 nan 8.370 nan 0.000 0.515 139 V N 0.421 120.122 119.914 -0.355 0.000 2.358 139 V HA -0.216 3.904 4.120 -0.000 0.000 0.246 139 V C 2.158 177.691 176.094 -0.936 0.000 1.047 139 V CA 1.317 63.206 62.300 -0.684 0.000 1.035 139 V CB -0.699 30.640 31.823 -0.807 0.000 0.658 139 V HN 0.028 nan 8.190 nan 0.000 0.452 140 F N 0.618 120.305 119.950 -0.437 0.000 2.259 140 F HA 0.038 4.565 4.527 -0.000 0.000 0.298 140 F C 2.375 178.052 175.800 -0.206 0.000 1.088 140 F CA 0.950 58.776 58.000 -0.290 0.000 1.358 140 F CB -1.001 37.889 39.000 -0.183 0.000 1.040 140 F HN 0.077 nan 8.300 nan 0.000 0.505 141 A N 0.332 123.134 122.820 -0.030 0.000 1.902 141 A HA -0.195 4.124 4.320 -0.000 0.000 0.217 141 A C 2.287 179.850 177.584 -0.035 0.000 1.181 141 A CA 1.653 53.673 52.037 -0.029 0.000 0.623 141 A CB -0.621 18.356 19.000 -0.037 0.000 0.818 141 A HN 0.276 nan 8.150 nan 0.000 0.443 142 R N -1.499 118.934 120.500 -0.111 0.000 2.075 142 R HA -0.050 4.289 4.340 -0.000 0.000 0.232 142 R C 1.812 178.190 176.300 0.129 0.000 1.126 142 R CA 1.478 57.556 56.100 -0.038 0.000 0.963 142 R CB -0.454 29.786 30.300 -0.100 0.000 0.858 142 R HN 0.508 nan 8.270 nan 0.000 0.435 143 F N 1.354 121.360 119.950 0.094 0.000 2.126 143 F HA -0.178 4.349 4.527 -0.000 0.000 0.299 143 F C 1.991 177.725 175.800 -0.110 0.000 1.096 143 F CA 1.176 59.233 58.000 0.095 0.000 1.255 143 F CB -0.587 38.491 39.000 0.129 0.000 0.997 143 F HN -0.051 nan 8.300 nan 0.000 0.479 144 K N -0.536 119.930 120.400 0.110 0.000 2.057 144 K HA -0.123 4.197 4.320 -0.000 0.000 0.207 144 K C 2.023 178.631 176.600 0.014 0.000 1.049 144 K CA 1.811 58.102 56.287 0.008 0.000 0.931 144 K CB -0.644 31.852 32.500 -0.007 0.000 0.714 144 K HN 0.197 nan 8.250 nan 0.000 0.440 145 T N 1.510 116.092 114.554 0.048 0.000 2.684 145 T HA -0.166 4.184 4.350 -0.000 0.000 0.267 145 T C 1.659 176.409 174.700 0.083 0.000 1.036 145 T CA 1.611 63.745 62.100 0.057 0.000 1.148 145 T CB -0.169 68.732 68.868 0.056 0.000 0.863 145 T HN 0.338 nan 8.240 nan 0.000 0.436 146 E N 0.557 120.842 120.200 0.141 0.000 2.106 146 E HA 0.022 4.372 4.350 -0.000 0.000 0.192 146 E C 2.199 178.859 176.600 0.100 0.000 0.984 146 E CA 0.613 57.133 56.400 0.201 0.000 0.806 146 E CB -0.251 29.714 29.700 0.442 0.000 0.750 146 E HN 0.385 nan 8.360 nan 0.000 0.458 147 L N 0.387 121.557 121.223 -0.090 0.000 2.131 147 L HA -0.172 4.168 4.340 -0.000 0.000 0.210 147 L C 1.997 178.854 176.870 -0.021 0.000 1.092 147 L CA 0.833 55.585 54.840 -0.146 0.000 0.759 147 L CB -0.143 41.776 42.059 -0.234 0.000 0.903 147 L HN 0.179 nan 8.230 nan 0.000 0.435 148 L N -1.109 120.117 121.223 0.004 0.000 2.591 148 L HA -0.043 4.297 4.340 -0.000 0.000 0.228 148 L C 2.095 178.988 176.870 0.039 0.000 1.133 148 L CA 0.449 55.302 54.840 0.022 0.000 0.880 148 L CB -0.076 41.997 42.059 0.024 0.000 1.033 148 L HN 0.161 nan 8.230 nan 0.000 0.450 149 K N -0.813 119.620 120.400 0.055 0.000 2.225 149 K HA 0.077 4.397 4.320 -0.000 0.000 0.204 149 K C 0.061 176.702 176.600 0.069 0.000 1.047 149 K CA 0.401 56.727 56.287 0.064 0.000 0.970 149 K CB 0.592 33.140 32.500 0.081 0.000 0.939 149 K HN -0.067 nan 8.250 nan 0.000 0.472 150 D N 0.113 120.568 120.400 0.091 0.000 2.411 150 D HA 0.056 4.696 4.640 -0.000 0.000 0.239 150 D C 0.226 176.601 176.300 0.126 0.000 1.307 150 D CA -0.190 53.867 54.000 0.096 0.000 0.930 150 D CB 0.635 41.497 40.800 0.103 0.000 1.395 150 D HN 0.108 nan 8.370 nan 0.000 0.536 151 R N 2.051 122.599 120.500 0.079 0.000 2.148 151 R HA 0.140 4.479 4.340 -0.000 0.000 0.223 151 R C 1.665 178.032 176.300 0.111 0.000 1.088 151 R CA 1.220 57.369 56.100 0.082 0.000 0.985 151 R CB -0.164 30.138 30.300 0.002 0.000 0.880 151 R HN 0.153 nan 8.270 nan 0.000 0.451 152 A N 1.339 124.204 122.820 0.075 0.000 1.865 152 A HA -0.251 4.069 4.320 -0.000 0.000 0.217 152 A C 2.248 179.889 177.584 0.096 0.000 1.191 152 A CA 1.704 53.778 52.037 0.061 0.000 0.623 152 A CB -0.640 18.382 19.000 0.036 0.000 0.826 152 A HN 0.423 nan 8.150 nan 0.000 0.444 153 Q N -1.247 118.620 119.800 0.111 0.000 2.119 153 Q HA -0.103 4.237 4.340 -0.000 0.000 0.201 153 Q C 1.693 177.780 176.000 0.145 0.000 0.972 153 Q CA 1.800 57.668 55.803 0.109 0.000 0.847 153 Q CB -0.596 28.200 28.738 0.097 0.000 0.903 153 Q HN 0.626 nan 8.270 nan 0.000 0.433 154 F N -0.059 119.930 119.950 0.065 0.000 2.065 154 F HA -0.228 4.299 4.527 -0.000 0.000 0.298 154 F C 1.667 177.526 175.800 0.097 0.000 1.112 154 F CA 1.740 59.792 58.000 0.087 0.000 1.212 154 F CB -0.157 38.896 39.000 0.089 0.000 0.975 154 F HN 0.128 nan 8.300 nan 0.000 0.476 155 I N -0.641 120.141 120.570 0.353 0.000 2.315 155 I HA -0.286 3.884 4.170 -0.000 0.000 0.248 155 I C 2.687 178.897 176.117 0.155 0.000 1.117 155 I CA 1.432 62.863 61.300 0.219 0.000 1.404 155 I CB -0.646 37.384 38.000 0.050 0.000 1.071 155 I HN 0.222 nan 8.210 nan 0.000 0.419 156 S N 0.398 116.159 115.700 0.102 0.000 2.368 156 S HA -0.208 4.261 4.470 -0.000 0.000 0.224 156 S C 1.770 176.410 174.600 0.068 0.000 1.029 156 S CA 1.696 59.940 58.200 0.074 0.000 0.988 156 S CB -0.258 62.974 63.200 0.054 0.000 0.838 156 S HN 0.378 nan 8.310 nan 0.000 0.462 157 D N 0.225 120.645 120.400 0.033 0.000 2.178 157 D HA -0.026 4.614 4.640 -0.000 0.000 0.202 157 D C 1.498 177.805 176.300 0.011 0.000 0.974 157 D CA 0.581 54.576 54.000 -0.009 0.000 0.841 157 D CB -0.472 40.278 40.800 -0.083 0.000 0.953 157 D HN 0.536 nan 8.370 nan 0.000 0.478 158 F N 1.687 121.534 119.950 -0.172 0.000 2.250 158 F HA -0.220 4.307 4.527 -0.000 0.000 0.301 158 F C 1.940 177.767 175.800 0.046 0.000 1.077 158 F CA 0.835 58.779 58.000 -0.093 0.000 1.348 158 F CB 0.069 39.064 39.000 -0.007 0.000 1.040 158 F HN -0.132 nan 8.300 nan 0.000 0.509 159 N N 0.857 119.615 118.700 0.097 0.000 2.091 159 N HA -0.243 4.497 4.740 -0.000 0.000 0.193 159 N C 1.967 177.583 175.510 0.177 0.000 1.021 159 N CA 1.531 54.670 53.050 0.147 0.000 0.862 159 N CB -0.628 37.976 38.487 0.194 0.000 1.018 159 N HN 0.465 nan 8.380 nan 0.000 0.429 160 A N 1.608 124.479 122.820 0.086 0.000 1.841 160 A HA -0.053 4.267 4.320 -0.000 0.000 0.214 160 A C -0.302 177.309 177.584 0.044 0.000 1.195 160 A CA 1.448 53.533 52.037 0.080 0.000 0.611 160 A CB -1.458 17.568 19.000 0.043 0.000 0.835 160 A HN 0.278 nan 8.150 nan 0.000 0.443 161 P HA -0.097 nan 4.420 nan 0.000 0.220 161 P C 1.550 178.768 177.300 -0.137 0.000 1.152 161 P CA 0.786 63.846 63.100 -0.067 0.000 0.812 161 P CB -0.213 31.441 31.700 -0.077 0.000 0.792 162 F N 0.490 120.143 119.950 -0.495 0.000 2.091 162 F HA -0.233 4.294 4.527 -0.000 0.000 0.299 162 F C 1.822 177.424 175.800 -0.330 0.000 1.103 162 F CA 1.867 59.516 58.000 -0.585 0.000 1.228 162 F CB -0.706 37.711 39.000 -0.971 0.000 0.984 162 F HN -0.205 nan 8.300 nan 0.000 0.477 163 Y N -0.037 120.324 120.300 0.100 0.000 2.462 163 Y HA 0.299 4.849 4.550 -0.000 0.000 0.261 163 Y C 1.737 177.651 175.900 0.024 0.000 1.146 163 Y CA 0.199 58.339 58.100 0.066 0.000 1.283 163 Y CB -0.083 38.455 38.460 0.129 0.000 1.090 163 Y HN 0.185 nan 8.280 nan 0.000 0.526 164 G N 0.688 109.561 108.800 0.121 0.000 2.176 164 G HA2 -0.308 3.651 3.960 -0.000 0.000 0.252 164 G HA3 -0.308 3.651 3.960 -0.000 0.000 0.252 164 G C 0.954 175.908 174.900 0.090 0.000 1.024 164 G CA 0.620 45.772 45.100 0.085 0.000 0.755 164 G HN 0.483 nan 8.290 nan 0.000 0.507 165 I N 0.699 121.333 120.570 0.107 0.000 2.493 165 I HA -0.143 4.027 4.170 -0.000 0.000 0.254 165 I C 2.386 178.531 176.117 0.047 0.000 1.160 165 I CA 1.429 62.772 61.300 0.073 0.000 1.445 165 I CB -0.237 37.809 38.000 0.076 0.000 1.086 165 I HN 0.478 nan 8.210 nan 0.000 0.433 166 N N 0.579 119.306 118.700 0.045 0.000 2.521 166 N HA -0.119 4.621 4.740 -0.000 0.000 0.188 166 N C 0.976 176.504 175.510 0.030 0.000 1.146 166 N CA 0.683 53.753 53.050 0.032 0.000 0.893 166 N CB -0.007 38.498 38.487 0.029 0.000 0.975 166 N HN 0.104 nan 8.380 nan 0.000 0.451 167 K N -0.412 120.009 120.400 0.034 0.000 2.792 167 K HA 0.365 4.685 4.320 -0.000 0.000 0.207 167 K C 0.614 177.231 176.600 0.030 0.000 1.103 167 K CA -0.087 56.219 56.287 0.031 0.000 1.048 167 K CB 0.170 32.692 32.500 0.036 0.000 0.777 167 K HN 0.220 nan 8.250 nan 0.000 0.468 168 G N 0.133 108.948 108.800 0.025 0.000 2.179 168 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.260 168 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.260 168 G C 0.059 174.970 174.900 0.019 0.000 0.977 168 G CA -0.094 45.017 45.100 0.019 0.000 0.641 168 G HN 0.259 nan 8.290 nan 0.000 0.533 169 Q N -0.135 119.686 119.800 0.035 0.000 2.394 169 Q HA 0.511 4.851 4.340 -0.000 0.000 0.248 169 Q C 0.197 176.203 176.000 0.010 0.000 0.992 169 Q CA -0.033 55.791 55.803 0.035 0.000 0.888 169 Q CB 1.862 30.648 28.738 0.079 0.000 1.257 169 Q HN 0.342 nan 8.270 nan 0.000 0.462 170 V N 2.296 122.198 119.914 -0.020 0.000 2.350 170 V HA 0.376 4.496 4.120 -0.000 0.000 0.285 170 V C -0.344 175.702 176.094 -0.080 0.000 1.014 170 V CA -0.585 61.688 62.300 -0.044 0.000 0.831 170 V CB 1.757 33.550 31.823 -0.051 0.000 1.000 170 V HN 0.443 nan 8.190 nan 0.000 0.433 171 V N 4.133 123.984 119.914 -0.105 0.000 2.577 171 V HA 0.448 4.568 4.120 -0.000 0.000 0.303 171 V C 0.364 176.353 176.094 -0.175 0.000 1.042 171 V CA -0.617 61.565 62.300 -0.198 0.000 0.872 171 V CB 2.538 34.147 31.823 -0.356 0.000 0.998 171 V HN 0.979 nan 8.190 nan 0.000 0.423 172 S N 4.192 119.793 115.700 -0.165 0.000 2.566 172 S HA 0.056 4.525 4.470 -0.000 0.000 0.280 172 S C 0.958 175.488 174.600 -0.117 0.000 1.343 172 S CA -0.120 58.009 58.200 -0.118 0.000 1.036 172 S CB 0.869 64.009 63.200 -0.101 0.000 0.866 172 S HN 0.657 nan 8.310 nan 0.000 0.526 173 Q N 2.236 121.990 119.800 -0.076 0.000 2.135 173 Q HA -0.074 4.266 4.340 -0.000 0.000 0.204 173 Q C 2.351 178.316 176.000 -0.058 0.000 0.981 173 Q CA 2.029 57.798 55.803 -0.057 0.000 0.856 173 Q CB -1.460 27.257 28.738 -0.036 0.000 0.902 173 Q HN 1.002 nan 8.270 nan 0.000 0.425 174 G N 0.147 108.913 108.800 -0.057 0.000 2.491 174 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.218 174 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.218 174 G C 1.616 176.482 174.900 -0.058 0.000 1.180 174 G CA 1.195 46.267 45.100 -0.046 0.000 0.774 174 G HN 0.321 nan 8.290 nan 0.000 0.562 175 V N 0.448 120.302 119.914 -0.101 0.000 2.407 175 V HA -0.224 3.896 4.120 -0.000 0.000 0.248 175 V C 2.911 178.935 176.094 -0.116 0.000 1.055 175 V CA 2.255 64.475 62.300 -0.134 0.000 1.049 175 V CB -0.479 31.184 31.823 -0.267 0.000 0.662 175 V HN 0.453 nan 8.190 nan 0.000 0.455 176 Q N -0.588 119.143 119.800 -0.116 0.000 2.079 176 Q HA -0.177 4.163 4.340 -0.000 0.000 0.200 176 Q C 2.367 178.364 176.000 -0.005 0.000 0.974 176 Q CA 2.096 57.882 55.803 -0.029 0.000 0.840 176 Q CB -0.408 28.317 28.738 -0.022 0.000 0.898 176 Q HN 0.615 nan 8.270 nan 0.000 0.430 177 T N 0.984 115.525 114.554 -0.021 0.000 2.635 177 T HA -0.274 4.076 4.350 -0.000 0.000 0.267 177 T C 1.779 176.467 174.700 -0.020 0.000 1.040 177 T CA 1.774 63.864 62.100 -0.017 0.000 1.156 177 T CB -0.271 68.585 68.868 -0.020 0.000 0.863 177 T HN 0.370 nan 8.240 nan 0.000 0.430 178 Q N 0.262 120.048 119.800 -0.023 0.000 2.079 178 Q HA -0.136 4.204 4.340 -0.000 0.000 0.200 178 Q C 2.237 178.216 176.000 -0.035 0.000 0.974 178 Q CA 1.661 57.447 55.803 -0.027 0.000 0.840 178 Q CB -0.308 28.419 28.738 -0.017 0.000 0.898 178 Q HN 0.461 nan 8.270 nan 0.000 0.430 179 T N 1.591 116.134 114.554 -0.018 0.000 2.665 179 T HA -0.194 4.156 4.350 -0.000 0.000 0.268 179 T C 1.672 176.335 174.700 -0.061 0.000 1.035 179 T CA 1.431 63.509 62.100 -0.036 0.000 1.151 179 T CB -0.302 68.586 68.868 0.033 0.000 0.862 179 T HN 0.264 nan 8.240 nan 0.000 0.438 180 L N 0.906 122.110 121.223 -0.032 0.000 2.072 180 L HA 0.049 4.389 4.340 -0.000 0.000 0.205 180 L C 2.613 179.454 176.870 -0.048 0.000 1.079 180 L CA 1.716 56.536 54.840 -0.033 0.000 0.752 180 L CB -0.815 41.240 42.059 -0.007 0.000 0.906 180 L HN 0.256 nan 8.230 nan 0.000 0.436 181 Q N -0.340 119.433 119.800 -0.044 0.000 2.061 181 Q HA -0.234 4.106 4.340 -0.000 0.000 0.204 181 Q C 2.241 178.201 176.000 -0.067 0.000 0.984 181 Q CA 2.534 58.308 55.803 -0.049 0.000 0.846 181 Q CB -0.281 28.431 28.738 -0.042 0.000 0.902 181 Q HN 0.637 nan 8.270 nan 0.000 0.421 182 I N 0.727 121.249 120.570 -0.080 0.000 2.179 182 I HA -0.267 3.902 4.170 -0.000 0.000 0.242 182 I C 2.503 178.559 176.117 -0.102 0.000 1.088 182 I CA 0.952 62.192 61.300 -0.101 0.000 1.357 182 I CB -0.491 37.434 38.000 -0.125 0.000 1.051 182 I HN 0.343 nan 8.210 nan 0.000 0.409 183 A N 0.877 123.627 122.820 -0.117 0.000 1.948 183 A HA -0.193 4.126 4.320 -0.000 0.000 0.220 183 A C 2.251 179.765 177.584 -0.117 0.000 1.177 183 A CA 1.533 53.487 52.037 -0.138 0.000 0.636 183 A CB -0.915 17.974 19.000 -0.186 0.000 0.815 183 A HN 0.441 nan 8.150 nan 0.000 0.449 184 L N -0.629 120.539 121.223 -0.092 0.000 2.376 184 L HA -0.090 4.250 4.340 -0.000 0.000 0.219 184 L C 2.206 179.026 176.870 -0.084 0.000 1.133 184 L CA 0.359 55.152 54.840 -0.078 0.000 0.816 184 L CB -0.443 41.583 42.059 -0.055 0.000 0.933 184 L HN 0.385 nan 8.230 nan 0.000 0.449 185 L N -0.095 121.076 121.223 -0.087 0.000 2.201 185 L HA -0.058 4.282 4.340 -0.000 0.000 0.212 185 L C 1.630 178.432 176.870 -0.114 0.000 1.105 185 L CA 0.056 54.842 54.840 -0.089 0.000 0.775 185 L CB -0.597 41.410 42.059 -0.087 0.000 0.913 185 L HN 0.202 nan 8.230 nan 0.000 0.440 186 A N -0.150 122.582 122.820 -0.148 0.000 2.406 186 A HA 0.222 4.542 4.320 -0.000 0.000 0.243 186 A C 0.539 177.958 177.584 -0.275 0.000 1.082 186 A CA -0.051 51.809 52.037 -0.294 0.000 0.786 186 A CB 0.360 19.114 19.000 -0.409 0.000 1.029 186 A HN 0.142 nan 8.150 nan 0.000 0.495 187 S N 0.062 115.550 115.700 -0.353 0.000 2.549 187 S HA 0.166 4.635 4.470 -0.000 0.000 0.279 187 S C 1.143 175.624 174.600 -0.199 0.000 1.321 187 S CA -0.281 57.786 58.200 -0.221 0.000 1.054 187 S CB 0.161 63.235 63.200 -0.210 0.000 0.899 187 S HN 1.053 nan 8.310 nan 0.000 0.497 188 L N 5.204 126.370 121.223 -0.095 0.000 2.012 188 L HA 0.004 4.344 4.340 -0.000 0.000 0.210 188 L C 2.292 179.130 176.870 -0.054 0.000 1.073 188 L CA 2.365 57.172 54.840 -0.056 0.000 0.748 188 L CB -0.972 41.082 42.059 -0.008 0.000 0.891 188 L HN 0.844 nan 8.230 nan 0.000 0.431 189 K N 0.110 120.484 120.400 -0.043 0.000 2.057 189 K HA -0.064 4.255 4.320 -0.000 0.000 0.207 189 K C 1.950 178.468 176.600 -0.137 0.000 1.049 189 K CA 1.770 57.996 56.287 -0.102 0.000 0.931 189 K CB -0.659 31.781 32.500 -0.100 0.000 0.714 189 K HN 0.409 nan 8.250 nan 0.000 0.440 190 A N -0.162 122.569 122.820 -0.148 0.000 1.930 190 A HA -0.098 4.222 4.320 -0.000 0.000 0.217 190 A C 2.252 179.864 177.584 0.046 0.000 1.175 190 A CA 2.052 54.022 52.037 -0.112 0.000 0.627 190 A CB -1.113 17.688 19.000 -0.333 0.000 0.815 190 A HN 0.462 nan 8.150 nan 0.000 0.443 191 T N -0.437 114.101 114.554 -0.025 0.000 2.720 191 T HA -0.120 4.230 4.350 -0.000 0.000 0.268 191 T C 1.841 176.779 174.700 0.398 0.000 1.037 191 T CA 1.741 64.007 62.100 0.276 0.000 1.144 191 T CB -0.288 68.611 68.868 0.053 0.000 0.864 191 T HN 0.170 nan 8.240 nan 0.000 0.444 192 V N 1.379 121.368 119.914 0.124 0.000 2.379 192 V HA -0.075 4.045 4.120 -0.000 0.000 0.243 192 V C 2.304 178.366 176.094 -0.054 0.000 1.035 192 V CA 1.392 63.705 62.300 0.023 0.000 1.035 192 V CB -0.477 31.329 31.823 -0.029 0.000 0.673 192 V HN 0.329 nan 8.190 nan 0.000 0.457 193 D N -0.231 120.133 120.400 -0.061 0.000 2.158 193 D HA -0.192 4.448 4.640 -0.000 0.000 0.197 193 D C 2.120 178.382 176.300 -0.064 0.000 0.995 193 D CA 1.642 55.586 54.000 -0.093 0.000 0.846 193 D CB -0.439 40.293 40.800 -0.114 0.000 0.941 193 D HN 0.435 nan 8.370 nan 0.000 0.456 194 C N -0.066 119.281 119.300 0.079 0.000 2.435 194 C HA -0.052 4.408 4.460 -0.000 0.000 0.279 194 C C 2.867 177.459 174.990 -0.663 0.000 1.321 194 C CA 0.050 59.095 59.018 0.045 0.000 1.752 194 C CB -0.738 27.280 27.740 0.464 0.000 1.959 194 C HN 0.188 nan 8.230 nan 0.000 0.500 195 V N 0.799 120.207 119.914 -0.842 0.000 2.295 195 V HA -0.240 3.879 4.120 -0.000 0.000 0.246 195 V C 2.486 177.970 176.094 -1.016 0.000 1.049 195 V CA 2.610 64.041 62.300 -1.449 0.000 1.024 195 V CB -1.309 30.114 31.823 -0.666 0.000 0.648 195 V HN 0.576 nan 8.190 nan 0.000 0.447 196 T N 0.672 114.912 114.554 -0.525 0.000 2.635 196 T HA -0.245 4.104 4.350 -0.000 0.000 0.267 196 T C 2.086 176.599 174.700 -0.311 0.000 1.040 196 T CA 1.981 63.870 62.100 -0.351 0.000 1.156 196 T CB -0.574 68.165 68.868 -0.215 0.000 0.863 196 T HN 0.588 nan 8.240 nan 0.000 0.430 197 A N 1.923 124.615 122.820 -0.213 0.000 1.877 197 A HA -0.039 4.281 4.320 -0.000 0.000 0.216 197 A C 2.058 179.800 177.584 0.263 0.000 1.186 197 A CA 1.951 54.011 52.037 0.039 0.000 0.620 197 A CB -0.948 18.102 19.000 0.082 0.000 0.822 197 A HN 0.676 nan 8.150 nan 0.000 0.443 198 F N -0.736 119.357 119.950 0.239 0.000 2.456 198 F HA 0.371 4.898 4.527 -0.000 0.000 0.298 198 F C 2.169 177.955 175.800 -0.023 0.000 1.104 198 F CA 0.147 58.331 58.000 0.306 0.000 1.435 198 F CB -1.048 38.181 39.000 0.381 0.000 1.078 198 F HN 0.168 nan 8.300 nan 0.000 0.546 199 A N 0.677 123.269 122.820 -0.379 0.000 1.930 199 A HA -0.086 4.234 4.320 -0.000 0.000 0.217 199 A C 2.089 179.509 177.584 -0.273 0.000 1.175 199 A CA 1.692 53.239 52.037 -0.816 0.000 0.627 199 A CB -0.586 17.772 19.000 -1.070 0.000 0.815 199 A HN 0.554 nan 8.150 nan 0.000 0.443 200 E N -1.203 118.900 120.200 -0.161 0.000 2.511 200 E HA 0.077 4.426 4.350 -0.000 0.000 0.209 200 E C -0.408 176.120 176.600 -0.120 0.000 0.986 200 E CA -0.081 56.251 56.400 -0.113 0.000 0.974 200 E CB 0.514 30.144 29.700 -0.116 0.000 1.030 200 E HN 0.340 nan 8.360 nan 0.000 0.490 201 T N 1.648 116.122 114.554 -0.134 0.000 2.817 201 T HA 0.110 4.459 4.350 -0.000 0.000 0.293 201 T C -0.461 173.879 174.700 -0.601 0.000 0.964 201 T CA -0.292 61.588 62.100 -0.368 0.000 1.085 201 T CB 1.109 69.722 68.868 -0.424 0.000 0.921 201 T HN -0.090 nan 8.240 nan 0.000 0.502 202 D N 2.052 122.112 120.400 -0.567 0.000 2.373 202 D HA 0.246 4.886 4.640 -0.000 0.000 0.227 202 D C -0.255 175.704 176.300 -0.568 0.000 1.091 202 D CA -0.780 52.952 54.000 -0.447 0.000 0.840 202 D CB 0.447 41.096 40.800 -0.252 0.000 1.060 202 D HN 0.389 nan 8.370 nan 0.000 0.502 203 F N 2.184 122.051 119.950 -0.138 0.000 2.695 203 F HA 0.277 4.804 4.527 -0.000 0.000 0.303 203 F C 2.192 177.929 175.800 -0.105 0.000 1.091 203 F CA -0.354 57.571 58.000 -0.125 0.000 1.300 203 F CB 0.142 39.057 39.000 -0.140 0.000 1.071 203 F HN 0.223 nan 8.300 nan 0.000 0.578 204 R N 0.776 121.272 120.500 -0.008 0.000 2.103 204 R HA -0.170 4.170 4.340 -0.000 0.000 0.242 204 R C -0.562 175.732 176.300 -0.011 0.000 1.142 204 R CA 1.806 57.891 56.100 -0.026 0.000 0.960 204 R CB -1.699 28.554 30.300 -0.079 0.000 0.858 204 R HN 0.234 nan 8.270 nan 0.000 0.439 205 P HA -0.093 nan 4.420 nan 0.000 0.218 205 P C 0.125 177.431 177.300 0.009 0.000 1.149 205 P CA 1.253 64.344 63.100 -0.015 0.000 0.817 205 P CB 0.038 31.718 31.700 -0.033 0.000 0.785 206 D N -1.278 119.148 120.400 0.043 0.000 2.178 206 D HA -0.128 4.512 4.640 -0.000 0.000 0.201 206 D C 1.871 178.198 176.300 0.045 0.000 0.980 206 D CA 1.055 55.094 54.000 0.067 0.000 0.842 206 D CB -0.682 40.212 40.800 0.157 0.000 0.948 206 D HN 0.058 nan 8.370 nan 0.000 0.472 207 M N 0.552 120.177 119.600 0.041 0.000 2.149 207 M HA -0.047 4.433 4.480 -0.000 0.000 0.261 207 M C 2.227 178.536 176.300 0.015 0.000 1.064 207 M CA 1.049 56.363 55.300 0.023 0.000 1.102 207 M CB -1.110 31.500 32.600 0.016 0.000 1.369 207 M HN 0.068 nan 8.290 nan 0.000 0.408 208 A N -0.077 122.750 122.820 0.011 0.000 2.066 208 A HA -0.089 4.230 4.320 -0.000 0.000 0.218 208 A C 2.089 179.676 177.584 0.005 0.000 1.157 208 A CA 1.042 53.082 52.037 0.006 0.000 0.670 208 A CB -0.304 18.696 19.000 -0.000 0.000 0.804 208 A HN 0.369 nan 8.150 nan 0.000 0.453 209 K N -0.394 120.009 120.400 0.005 0.000 2.426 209 K HA 0.205 4.525 4.320 -0.000 0.000 0.193 209 K C -0.245 176.358 176.600 0.006 0.000 1.028 209 K CA 0.140 56.427 56.287 -0.000 0.000 1.047 209 K CB 0.072 32.568 32.500 -0.008 0.000 0.821 209 K HN 0.480 nan 8.250 nan 0.000 0.513 210 I N 3.599 124.178 120.570 0.014 0.000 2.308 210 I HA -0.045 4.125 4.170 -0.000 0.000 0.293 210 I C 0.172 176.304 176.117 0.024 0.000 1.078 210 I CA -0.041 61.272 61.300 0.022 0.000 1.292 210 I CB 0.509 38.524 38.000 0.025 0.000 1.423 210 I HN 0.044 nan 8.210 nan 0.000 0.493 211 D N 6.066 126.481 120.400 0.025 0.000 2.696 211 D HA 0.134 4.774 4.640 -0.000 0.000 0.269 211 D C -0.142 176.178 176.300 0.033 0.000 1.319 211 D CA -0.164 53.851 54.000 0.024 0.000 0.826 211 D CB 0.030 40.839 40.800 0.015 0.000 1.086 211 D HN 0.203 nan 8.370 nan 0.000 0.481 212 V N -3.845 116.098 119.914 0.048 0.000 2.919 212 V HA 0.745 4.865 4.120 -0.000 0.000 0.316 212 V C -2.792 173.357 176.094 0.091 0.000 1.077 212 V CA -2.579 59.759 62.300 0.062 0.000 0.977 212 V CB 1.467 33.332 31.823 0.070 0.000 1.039 212 V HN -0.274 nan 8.190 nan 0.000 0.441 213 P HA 0.279 nan 4.420 nan 0.000 0.265 213 P C -0.417 177.074 177.300 0.318 0.000 1.187 213 P CA 0.617 63.822 63.100 0.175 0.000 0.766 213 P CB 0.276 32.032 31.700 0.094 0.000 0.820 214 T N 2.990 117.709 114.554 0.274 0.000 2.991 214 T HA 0.464 4.814 4.350 -0.000 0.000 0.303 214 T C -1.166 173.521 174.700 -0.021 0.000 1.015 214 T CA -0.389 61.775 62.100 0.106 0.000 1.007 214 T CB 0.734 69.633 68.868 0.050 0.000 1.034 214 T HN 0.162 nan 8.240 nan 0.000 0.446 215 L N 4.789 125.793 121.223 -0.365 0.000 2.333 215 L HA 0.800 5.139 4.340 -0.000 0.000 0.280 215 L C -1.095 175.635 176.870 -0.233 0.000 1.004 215 L CA -0.510 54.120 54.840 -0.350 0.000 0.820 215 L CB 1.346 42.976 42.059 -0.715 0.000 1.247 215 L HN 0.441 nan 8.230 nan 0.000 0.416 216 V N 6.655 126.505 119.914 -0.106 0.000 2.394 216 V HA 0.503 4.623 4.120 -0.000 0.000 0.282 216 V C 0.174 176.229 176.094 -0.064 0.000 1.031 216 V CA -0.327 61.944 62.300 -0.048 0.000 0.881 216 V CB 1.246 33.082 31.823 0.020 0.000 0.982 216 V HN 0.631 nan 8.190 nan 0.000 0.451 217 I N 4.229 124.753 120.570 -0.076 0.000 2.509 217 I HA 0.590 4.760 4.170 -0.000 0.000 0.293 217 I C -0.779 175.198 176.117 -0.233 0.000 1.020 217 I CA -0.561 60.592 61.300 -0.245 0.000 1.088 217 I CB 2.039 39.821 38.000 -0.363 0.000 1.267 217 I HN 0.660 nan 8.210 nan 0.000 0.430 218 H N 2.088 120.840 119.070 -0.530 0.000 3.038 218 H HA 0.532 5.088 4.556 -0.000 0.000 0.362 218 H C -0.287 174.603 175.328 -0.730 0.000 1.167 218 H CA -0.420 55.376 56.048 -0.421 0.000 1.197 218 H CB 2.220 31.953 29.762 -0.049 0.000 1.840 218 H HN 0.742 nan 8.280 nan 0.000 0.540 219 G N 0.820 109.333 108.800 -0.479 0.000 2.356 219 G HA2 0.165 4.125 3.960 -0.000 0.000 0.298 219 G HA3 0.165 4.125 3.960 -0.000 0.000 0.298 219 G C 0.166 174.963 174.900 -0.171 0.000 1.145 219 G CA -0.395 44.472 45.100 -0.389 0.000 0.850 219 G HN 0.809 nan 8.290 nan 0.000 0.487 220 D N 0.728 120.965 120.400 -0.272 0.000 2.340 220 D HA 0.030 4.670 4.640 -0.000 0.000 0.220 220 D C 1.674 177.956 176.300 -0.029 0.000 1.039 220 D CA 0.312 54.195 54.000 -0.194 0.000 0.866 220 D CB 0.138 40.761 40.800 -0.294 0.000 0.913 220 D HN 0.418 nan 8.370 nan 0.000 0.523 221 G N -0.036 108.750 108.800 -0.023 0.000 3.314 221 G HA2 -0.048 3.912 3.960 -0.000 0.000 0.238 221 G HA3 -0.048 3.912 3.960 -0.000 0.000 0.238 221 G C 0.054 174.988 174.900 0.057 0.000 1.184 221 G CA -0.438 44.675 45.100 0.023 0.000 0.806 221 G HN 0.119 nan 8.290 nan 0.000 0.536 222 D N 0.626 121.085 120.400 0.099 0.000 2.346 222 D HA 0.075 4.715 4.640 -0.000 0.000 0.260 222 D C 1.163 177.521 176.300 0.097 0.000 1.252 222 D CA 0.074 54.158 54.000 0.140 0.000 0.895 222 D CB 0.852 41.822 40.800 0.282 0.000 1.097 222 D HN 0.265 nan 8.370 nan 0.000 0.489 223 Q N 2.875 122.702 119.800 0.044 0.000 2.425 223 Q HA 0.025 4.365 4.340 -0.000 0.000 0.204 223 Q C 1.031 177.049 176.000 0.030 0.000 0.933 223 Q CA 0.265 56.090 55.803 0.036 0.000 0.939 223 Q CB 0.869 29.616 28.738 0.016 0.000 1.044 223 Q HN 0.568 nan 8.270 nan 0.000 0.513 224 I N -1.109 119.420 120.570 -0.068 0.000 3.443 224 I HA 0.059 4.228 4.170 -0.000 0.000 0.277 224 I C 0.556 176.670 176.117 -0.005 0.000 1.169 224 I CA 0.585 61.827 61.300 -0.098 0.000 1.419 224 I CB 0.482 38.185 38.000 -0.495 0.000 1.331 224 I HN -0.241 nan 8.210 nan 0.000 0.458 225 V N 4.890 124.695 119.914 -0.181 0.000 2.325 225 V HA 0.305 4.425 4.120 -0.000 0.000 0.280 225 V C -2.432 173.740 176.094 0.129 0.000 1.016 225 V CA -1.511 60.685 62.300 -0.173 0.000 0.818 225 V CB 1.317 32.902 31.823 -0.396 0.000 1.019 225 V HN 0.061 nan 8.190 nan 0.000 0.434 226 P HA 0.059 nan 4.420 nan 0.000 0.267 226 P C 0.832 178.129 177.300 -0.005 0.000 1.209 226 P CA 0.031 63.206 63.100 0.125 0.000 0.763 226 P CB 0.589 32.367 31.700 0.130 0.000 0.816 227 F N 4.441 124.251 119.950 -0.233 0.000 2.091 227 F HA -0.266 4.261 4.527 -0.000 0.000 0.299 227 F C 1.840 177.456 175.800 -0.307 0.000 1.103 227 F CA 1.643 59.308 58.000 -0.558 0.000 1.228 227 F CB -0.108 38.693 39.000 -0.331 0.000 0.984 227 F HN 0.226 nan 8.300 nan 0.000 0.477 228 E N -0.109 119.831 120.200 -0.433 0.000 2.160 228 E HA -0.196 4.154 4.350 -0.000 0.000 0.195 228 E C 2.056 178.453 176.600 -0.340 0.000 0.991 228 E CA 1.881 57.980 56.400 -0.501 0.000 0.810 228 E CB -0.736 28.844 29.700 -0.201 0.000 0.742 228 E HN 0.615 nan 8.360 nan 0.000 0.466 229 T N -2.931 111.523 114.554 -0.167 0.000 3.092 229 T HA 0.136 4.486 4.350 -0.000 0.000 0.258 229 T C 1.291 176.042 174.700 0.085 0.000 1.031 229 T CA 0.619 62.725 62.100 0.010 0.000 0.925 229 T CB 0.266 69.195 68.868 0.103 0.000 1.036 229 T HN 0.150 nan 8.240 nan 0.000 0.544 230 T N -1.849 112.653 114.554 -0.086 0.000 3.216 230 T HA 0.429 4.779 4.350 -0.000 0.000 0.167 230 T C 2.176 176.815 174.700 -0.102 0.000 0.905 230 T CA 0.579 62.655 62.100 -0.040 0.000 1.042 230 T CB -0.673 68.189 68.868 -0.008 0.000 1.787 230 T HN 0.083 nan 8.240 nan 0.000 0.355 231 G N 1.593 110.311 108.800 -0.136 0.000 2.505 231 G HA2 -0.298 3.661 3.960 -0.000 0.000 0.220 231 G HA3 -0.298 3.661 3.960 -0.000 0.000 0.220 231 G C 1.565 176.429 174.900 -0.060 0.000 1.145 231 G CA 1.575 46.704 45.100 0.049 0.000 0.761 231 G HN 0.722 nan 8.290 nan 0.000 0.571 232 K N -0.127 120.033 120.400 -0.400 0.000 2.063 232 K HA -0.055 4.265 4.320 -0.000 0.000 0.208 232 K C 2.528 179.017 176.600 -0.184 0.000 1.048 232 K CA 1.502 57.529 56.287 -0.432 0.000 0.928 232 K CB -0.216 31.725 32.500 -0.932 0.000 0.713 232 K HN 0.215 nan 8.250 nan 0.000 0.442 233 V N 0.946 120.769 119.914 -0.151 0.000 2.453 233 V HA -0.143 3.976 4.120 -0.000 0.000 0.247 233 V C 2.384 178.464 176.094 -0.022 0.000 1.048 233 V CA 1.695 63.965 62.300 -0.049 0.000 1.049 233 V CB -0.533 31.301 31.823 0.018 0.000 0.672 233 V HN 0.476 nan 8.190 nan 0.000 0.457 234 A N 0.458 123.264 122.820 -0.023 0.000 1.902 234 A HA -0.111 4.209 4.320 -0.000 0.000 0.217 234 A C 2.453 180.038 177.584 0.002 0.000 1.181 234 A CA 2.014 54.047 52.037 -0.007 0.000 0.623 234 A CB -0.817 18.180 19.000 -0.006 0.000 0.818 234 A HN 0.559 nan 8.150 nan 0.000 0.443 235 A N -0.283 122.542 122.820 0.008 0.000 1.940 235 A HA -0.207 4.113 4.320 -0.000 0.000 0.219 235 A C 1.916 179.508 177.584 0.014 0.000 1.176 235 A CA 1.855 53.903 52.037 0.018 0.000 0.631 235 A CB -0.476 18.547 19.000 0.040 0.000 0.814 235 A HN 0.663 nan 8.150 nan 0.000 0.446 236 E N -0.563 119.640 120.200 0.003 0.000 2.112 236 E HA 0.023 4.373 4.350 -0.000 0.000 0.190 236 E C 1.776 178.381 176.600 0.009 0.000 0.979 236 E CA 0.724 57.127 56.400 0.005 0.000 0.814 236 E CB -0.136 29.562 29.700 -0.003 0.000 0.762 236 E HN 0.601 nan 8.360 nan 0.000 0.460 237 L N 0.740 121.967 121.223 0.007 0.000 2.418 237 L HA 0.093 4.432 4.340 -0.000 0.000 0.218 237 L C 0.706 177.582 176.870 0.011 0.000 1.125 237 L CA 0.107 54.952 54.840 0.008 0.000 0.835 237 L CB 0.192 42.255 42.059 0.006 0.000 0.953 237 L HN 0.051 nan 8.230 nan 0.000 0.454 238 I N 1.024 121.602 120.570 0.013 0.000 2.312 238 I HA 0.037 4.207 4.170 -0.000 0.000 0.291 238 I C 0.681 176.812 176.117 0.022 0.000 1.031 238 I CA -0.147 61.163 61.300 0.017 0.000 1.293 238 I CB 0.904 38.914 38.000 0.017 0.000 1.403 238 I HN 0.002 nan 8.210 nan 0.000 0.484 239 K N 5.637 126.050 120.400 0.022 0.000 2.472 239 K HA 0.099 4.419 4.320 -0.000 0.000 0.280 239 K C 1.065 177.684 176.600 0.032 0.000 1.028 239 K CA 1.054 57.355 56.287 0.023 0.000 1.045 239 K CB 0.223 32.735 32.500 0.019 0.000 0.902 239 K HN 0.940 nan 8.250 nan 0.000 0.478 240 G N 2.123 110.943 108.800 0.034 0.000 2.176 240 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.253 240 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.253 240 G C 0.186 175.120 174.900 0.057 0.000 0.979 240 G CA 0.121 45.246 45.100 0.043 0.000 0.641 240 G HN 0.947 nan 8.290 nan 0.000 0.530 241 A N 0.066 122.917 122.820 0.050 0.000 2.483 241 A HA 0.555 4.875 4.320 -0.000 0.000 0.238 241 A C 0.513 178.131 177.584 0.055 0.000 1.070 241 A CA 1.006 53.076 52.037 0.054 0.000 0.770 241 A CB 0.389 19.409 19.000 0.033 0.000 1.008 241 A HN 0.830 nan 8.150 nan 0.000 0.497 242 E N 0.714 120.950 120.200 0.061 0.000 2.202 242 E HA 0.575 4.924 4.350 -0.000 0.000 0.272 242 E C -1.707 174.911 176.600 0.030 0.000 0.951 242 E CA -0.698 55.737 56.400 0.058 0.000 0.813 242 E CB 1.196 30.951 29.700 0.092 0.000 1.151 242 E HN 0.526 nan 8.360 nan 0.000 0.398 243 L N 3.197 124.442 121.223 0.037 0.000 2.362 243 L HA 0.483 4.823 4.340 -0.000 0.000 0.275 243 L C -1.467 175.410 176.870 0.012 0.000 0.998 243 L CA -0.330 54.529 54.840 0.032 0.000 0.820 243 L CB 1.436 43.539 42.059 0.073 0.000 1.270 243 L HN 0.473 nan 8.230 nan 0.000 0.415 244 K N 4.334 124.711 120.400 -0.038 0.000 2.323 244 K HA 0.666 4.985 4.320 -0.000 0.000 0.259 244 K C -1.448 175.040 176.600 -0.186 0.000 0.947 244 K CA -0.790 55.462 56.287 -0.059 0.000 0.819 244 K CB 2.417 34.912 32.500 -0.009 0.000 1.109 244 K HN 0.368 nan 8.250 nan 0.000 0.429 245 V N 4.150 123.971 119.914 -0.154 0.000 2.370 245 V HA 0.228 4.348 4.120 -0.000 0.000 0.283 245 V C -0.875 175.146 176.094 -0.121 0.000 1.023 245 V CA -0.857 61.255 62.300 -0.313 0.000 0.857 245 V CB 0.591 32.172 31.823 -0.404 0.000 0.985 245 V HN 0.576 nan 8.190 nan 0.000 0.443 246 Y N 3.844 123.874 120.300 -0.449 0.000 2.404 246 Y HA 0.290 4.840 4.550 -0.000 0.000 0.344 246 Y C 0.716 176.390 175.900 -0.376 0.000 0.995 246 Y CA -1.172 56.662 58.100 -0.442 0.000 1.201 246 Y CB 0.665 38.677 38.460 -0.748 0.000 1.151 246 Y HN 0.538 nan 8.280 nan 0.000 0.517 247 K N 3.945 124.298 120.400 -0.078 0.000 2.416 247 K HA -0.059 4.261 4.320 -0.000 0.000 0.283 247 K C 0.056 176.627 176.600 -0.049 0.000 1.037 247 K CA 0.318 56.558 56.287 -0.078 0.000 0.995 247 K CB 0.252 32.726 32.500 -0.044 0.000 0.938 247 K HN 0.744 nan 8.250 nan 0.000 0.475 248 D N 0.669 121.035 120.400 -0.056 0.000 3.028 248 D HA -0.240 4.400 4.640 -0.000 0.000 0.211 248 D C -0.094 176.203 176.300 -0.006 0.000 1.136 248 D CA 1.426 55.416 54.000 -0.016 0.000 0.987 248 D CB -1.198 39.612 40.800 0.016 0.000 1.128 248 D HN 0.732 nan 8.370 nan 0.000 0.406 249 A N 0.985 123.746 122.820 -0.098 0.000 2.555 249 A HA 0.339 4.659 4.320 -0.000 0.000 0.233 249 A C -1.445 176.124 177.584 -0.024 0.000 1.060 249 A CA -0.055 51.882 52.037 -0.166 0.000 0.759 249 A CB 0.276 18.917 19.000 -0.598 0.000 0.995 249 A HN 0.127 nan 8.150 nan 0.000 0.506 250 P HA 0.180 nan 4.420 nan 0.000 0.310 250 P C 0.392 177.765 177.300 0.122 0.000 1.309 250 P CA -0.168 62.980 63.100 0.081 0.000 0.769 250 P CB 0.599 32.347 31.700 0.080 0.000 1.327 251 H N -0.275 118.728 119.070 -0.113 0.000 2.352 251 H HA -0.027 4.529 4.556 -0.000 0.000 0.299 251 H C 1.576 176.700 175.328 -0.340 0.000 1.097 251 H CA 2.314 58.238 56.048 -0.207 0.000 1.311 251 H CB -1.013 28.483 29.762 -0.444 0.000 1.377 251 H HN 0.508 nan 8.280 nan 0.000 0.504 252 G N -0.271 108.121 108.800 -0.680 0.000 3.471 252 G HA2 0.044 4.003 3.960 -0.000 0.000 0.254 252 G HA3 0.044 4.003 3.960 -0.000 0.000 0.254 252 G C 0.594 175.341 174.900 -0.255 0.000 1.199 252 G CA 0.090 44.711 45.100 -0.799 0.000 1.683 252 G HN 0.539 nan 8.290 nan 0.000 0.625 253 F N -1.024 118.772 119.950 -0.257 0.000 2.710 253 F HA 0.391 4.918 4.527 -0.000 0.000 0.298 253 F C 2.054 177.831 175.800 -0.037 0.000 1.137 253 F CA -0.020 57.957 58.000 -0.039 0.000 1.444 253 F CB -0.104 38.867 39.000 -0.049 0.000 1.111 253 F HN 0.165 nan 8.300 nan 0.000 0.580 254 A N 0.907 123.310 122.820 -0.694 0.000 2.024 254 A HA -0.072 4.248 4.320 -0.000 0.000 0.220 254 A C 2.200 179.670 177.584 -0.191 0.000 1.164 254 A CA 2.123 53.893 52.037 -0.446 0.000 0.643 254 A CB -1.187 17.379 19.000 -0.724 0.000 0.806 254 A HN 0.335 nan 8.150 nan 0.000 0.451 255 V N -0.305 119.540 119.914 -0.115 0.000 2.374 255 V HA -0.136 3.984 4.120 -0.000 0.000 0.241 255 V C 2.889 178.963 176.094 -0.033 0.000 1.034 255 V CA 2.175 64.440 62.300 -0.058 0.000 1.037 255 V CB -1.061 30.794 31.823 0.054 0.000 0.682 255 V HN 0.767 nan 8.190 nan 0.000 0.463 256 T N -2.135 112.474 114.554 0.092 0.000 2.951 256 T HA -0.131 4.219 4.350 -0.000 0.000 0.268 256 T C 1.092 175.748 174.700 -0.072 0.000 1.073 256 T CA 1.290 63.420 62.100 0.050 0.000 1.134 256 T CB -0.318 68.669 68.868 0.198 0.000 0.884 256 T HN 0.578 nan 8.240 nan 0.000 0.479 257 H N 0.032 119.138 119.070 0.061 0.000 2.505 257 H HA 0.751 5.307 4.556 -0.000 0.000 0.260 257 H C 1.651 176.995 175.328 0.028 0.000 1.168 257 H CA -0.174 55.893 56.048 0.031 0.000 0.945 257 H CB 0.057 29.884 29.762 0.108 0.000 1.800 257 H HN 0.383 nan 8.280 nan 0.000 0.586 258 A N 0.278 123.108 122.820 0.017 0.000 1.883 258 A HA -0.273 4.046 4.320 -0.000 0.000 0.217 258 A C 2.209 179.750 177.584 -0.071 0.000 1.186 258 A CA 1.924 53.937 52.037 -0.040 0.000 0.624 258 A CB -0.248 18.654 19.000 -0.164 0.000 0.822 258 A HN 0.557 nan 8.150 nan 0.000 0.444 259 Q N -1.009 118.729 119.800 -0.103 0.000 2.050 259 Q HA -0.275 4.065 4.340 -0.000 0.000 0.202 259 Q C 2.366 178.296 176.000 -0.118 0.000 0.980 259 Q CA 1.953 57.677 55.803 -0.132 0.000 0.840 259 Q CB -0.182 28.498 28.738 -0.097 0.000 0.898 259 Q HN 0.822 nan 8.270 nan 0.000 0.424 260 Q N -0.107 119.643 119.800 -0.082 0.000 2.061 260 Q HA -0.217 4.122 4.340 -0.000 0.000 0.204 260 Q C 2.175 178.207 176.000 0.053 0.000 0.984 260 Q CA 1.577 57.327 55.803 -0.089 0.000 0.846 260 Q CB -0.170 28.399 28.738 -0.281 0.000 0.902 260 Q HN 0.391 nan 8.270 nan 0.000 0.421 261 L N 1.359 122.687 121.223 0.175 0.000 2.012 261 L HA -0.215 4.125 4.340 -0.000 0.000 0.210 261 L C 1.691 178.615 176.870 0.089 0.000 1.073 261 L CA 1.938 56.945 54.840 0.277 0.000 0.748 261 L CB -0.866 41.390 42.059 0.328 0.000 0.891 261 L HN 0.241 nan 8.230 nan 0.000 0.431 262 N N 0.136 118.772 118.700 -0.107 0.000 2.104 262 N HA -0.206 4.533 4.740 -0.000 0.000 0.190 262 N C 1.777 177.149 175.510 -0.230 0.000 1.024 262 N CA 1.849 54.666 53.050 -0.388 0.000 0.853 262 N CB -0.251 37.535 38.487 -1.167 0.000 1.008 262 N HN 0.575 nan 8.380 nan 0.000 0.424 263 E N 0.284 120.399 120.200 -0.141 0.000 2.072 263 E HA -0.113 4.237 4.350 -0.000 0.000 0.191 263 E C 1.027 177.696 176.600 0.116 0.000 0.985 263 E CA 0.786 57.217 56.400 0.052 0.000 0.801 263 E CB -0.002 29.724 29.700 0.044 0.000 0.750 263 E HN 0.312 nan 8.360 nan 0.000 0.452 264 D N 0.732 121.203 120.400 0.119 0.000 2.144 264 D HA -0.116 4.524 4.640 -0.000 0.000 0.199 264 D C 2.042 178.442 176.300 0.167 0.000 0.984 264 D CA 0.754 54.848 54.000 0.156 0.000 0.834 264 D CB -0.055 40.863 40.800 0.197 0.000 0.955 264 D HN 0.161 nan 8.370 nan 0.000 0.465 265 L N 0.017 121.331 121.223 0.151 0.000 2.056 265 L HA -0.134 4.206 4.340 -0.000 0.000 0.207 265 L C 2.380 179.345 176.870 0.158 0.000 1.078 265 L CA 0.363 55.295 54.840 0.153 0.000 0.749 265 L CB -0.300 41.847 42.059 0.147 0.000 0.901 265 L HN 0.069 nan 8.230 nan 0.000 0.433 266 L N 0.353 121.683 121.223 0.179 0.000 2.017 266 L HA -0.171 4.169 4.340 -0.000 0.000 0.208 266 L C 2.668 179.623 176.870 0.141 0.000 1.073 266 L CA 2.081 57.019 54.840 0.164 0.000 0.745 266 L CB -0.765 41.475 42.059 0.302 0.000 0.894 266 L HN 0.163 nan 8.230 nan 0.000 0.432 267 A N -1.208 121.711 122.820 0.165 0.000 1.933 267 A HA -0.283 4.037 4.320 -0.000 0.000 0.218 267 A C 2.283 179.955 177.584 0.146 0.000 1.175 267 A CA 1.883 54.007 52.037 0.144 0.000 0.628 267 A CB -1.161 17.924 19.000 0.142 0.000 0.814 267 A HN 0.542 nan 8.150 nan 0.000 0.444 268 F N 0.401 120.368 119.950 0.029 0.000 2.134 268 F HA -0.082 4.444 4.527 -0.000 0.000 0.299 268 F C 1.783 177.580 175.800 -0.004 0.000 1.097 268 F CA 1.579 59.586 58.000 0.011 0.000 1.264 268 F CB -0.225 38.776 39.000 0.002 0.000 1.001 268 F HN 0.128 nan 8.300 nan 0.000 0.479 269 L N 0.031 121.234 121.223 -0.032 0.000 2.201 269 L HA -0.139 4.201 4.340 -0.000 0.000 0.212 269 L C 1.809 178.649 176.870 -0.051 0.000 1.105 269 L CA 1.191 55.946 54.840 -0.141 0.000 0.775 269 L CB -0.466 41.420 42.059 -0.288 0.000 0.913 269 L HN 0.016 nan 8.230 nan 0.000 0.440 270 K N 0.325 120.727 120.400 0.002 0.000 2.410 270 K HA 0.079 4.399 4.320 -0.000 0.000 0.200 270 K C 0.590 177.182 176.600 -0.014 0.000 1.023 270 K CA -0.277 56.034 56.287 0.041 0.000 1.149 270 K CB 0.221 32.775 32.500 0.089 0.000 0.859 270 K HN 0.358 nan 8.250 nan 0.000 0.514 271 R N 0.000 120.447 120.500 -0.088 0.000 2.786 271 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 271 R CA 0.000 56.055 56.100 -0.076 0.000 0.921 271 R CB 0.000 30.209 30.300 -0.151 0.000 0.687 271 R HN 0.000 nan 8.270 nan 0.000 0.535