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 2e11_1_A DATA FIRST_RESID 1 DATA SEQUENCE MHDLRISLVQ GSTRWHDPAG NRDYYGALLE PLAGQSDLVI LPETFTSGFS DATA SEQUENCE NEAIDKAEDM DGPTVAWIRT QAARLGAAIT GSVQLRTEHG VFNRLLWATP DATA SEQUENCE DGALQYYDKR HLFRFGNEHL RYAAGRERLC VEWKGWRINP QVCYDLRFPV DATA SEQUENCE FCRNRFDVER PGQLDFDLQL FVANWPSARA YAWKTLLRAR AIENLCFVAA DATA SEQUENCE VNRVGVDGNQ LHYAGDSAVI DFLGQPQVEI REQEQVVTTT ISAAALAEHR DATA SEQUENCE ARFPAMLDGD SFVLG 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.241 176.300 -0.098 0.000 1.140 1 M CA 0.000 55.146 55.300 -0.257 0.000 0.988 1 M CB 0.000 32.378 32.600 -0.369 0.000 1.302 2 H N 0.832 119.930 119.070 0.046 0.000 2.534 2 H HA 0.549 5.105 4.556 0.000 0.000 0.364 2 H C -0.812 174.703 175.328 0.311 0.000 1.328 2 H CA 0.072 56.190 56.048 0.118 0.000 1.415 2 H CB 0.416 30.221 29.762 0.072 0.000 1.573 2 H HN 0.479 nan 8.280 nan 0.000 0.601 3 D N 0.244 120.869 120.400 0.375 0.000 2.358 3 D HA 0.165 4.806 4.640 0.000 0.000 0.244 3 D C -0.116 176.288 176.300 0.174 0.000 1.163 3 D CA -0.390 53.810 54.000 0.333 0.000 0.945 3 D CB 1.099 41.992 40.800 0.155 0.000 1.152 3 D HN 0.102 nan 8.370 nan 0.000 0.451 4 L N 0.953 122.083 121.223 -0.155 0.000 2.333 4 L HA 0.362 4.702 4.340 0.000 0.000 0.280 4 L C -0.509 176.177 176.870 -0.306 0.000 1.004 4 L CA -0.483 54.108 54.840 -0.415 0.000 0.820 4 L CB 1.185 42.560 42.059 -1.140 0.000 1.247 4 L HN 0.208 nan 8.230 nan 0.000 0.416 5 R N 5.925 126.322 120.500 -0.171 0.000 2.254 5 R HA 0.615 4.955 4.340 0.000 0.000 0.318 5 R C -1.004 175.225 176.300 -0.118 0.000 1.031 5 R CA -0.294 55.731 56.100 -0.125 0.000 0.905 5 R CB 0.934 31.194 30.300 -0.067 0.000 1.050 5 R HN 0.565 nan 8.270 nan 0.000 0.456 6 I N 1.442 121.938 120.570 -0.125 0.000 2.465 6 I HA 0.243 4.413 4.170 0.000 0.000 0.291 6 I C -0.321 175.758 176.117 -0.063 0.000 1.014 6 I CA -0.530 60.711 61.300 -0.098 0.000 1.093 6 I CB 2.303 40.230 38.000 -0.121 0.000 1.267 6 I HN 0.517 nan 8.210 nan 0.000 0.431 7 S N 6.834 122.504 115.700 -0.051 0.000 2.449 7 S HA 0.598 5.068 4.470 0.000 0.000 0.310 7 S C -0.382 174.205 174.600 -0.021 0.000 1.096 7 S CA -0.671 57.507 58.200 -0.036 0.000 1.095 7 S CB 1.187 64.361 63.200 -0.044 0.000 1.007 7 S HN 0.343 nan 8.310 nan 0.000 0.474 8 L N 3.009 124.232 121.223 -0.000 0.000 2.275 8 L HA 0.505 4.845 4.340 0.000 0.000 0.288 8 L C -0.690 176.198 176.870 0.030 0.000 1.046 8 L CA -0.762 54.093 54.840 0.025 0.000 0.805 8 L CB 0.996 43.083 42.059 0.046 0.000 1.193 8 L HN 0.347 nan 8.230 nan 0.000 0.426 9 V N 3.630 123.566 119.914 0.037 0.000 2.239 9 V HA 0.156 4.276 4.120 0.000 0.000 0.267 9 V C 0.154 176.326 176.094 0.129 0.000 1.056 9 V CA -0.412 61.927 62.300 0.066 0.000 0.830 9 V CB 0.985 32.842 31.823 0.057 0.000 1.090 9 V HN 0.781 nan 8.190 nan 0.000 0.459 10 Q N 3.350 123.219 119.800 0.116 0.000 2.490 10 Q HA 0.526 4.866 4.340 0.000 0.000 0.226 10 Q C 0.373 176.473 176.000 0.167 0.000 1.132 10 Q CA -0.215 55.668 55.803 0.133 0.000 0.928 10 Q CB 0.774 29.570 28.738 0.098 0.000 1.299 10 Q HN 0.800 nan 8.270 nan 0.000 0.528 11 G N 0.882 109.853 108.800 0.285 0.000 2.471 11 G HA2 0.300 4.261 3.960 0.000 0.000 0.332 11 G HA3 0.300 4.261 3.960 0.000 0.000 0.332 11 G C -1.057 174.025 174.900 0.304 0.000 1.176 11 G CA -0.671 44.614 45.100 0.309 0.000 0.949 11 G HN 0.431 nan 8.290 nan 0.000 0.488 12 S N 0.230 116.097 115.700 0.278 0.000 2.695 12 S HA 0.365 4.835 4.470 0.000 0.000 0.275 12 S C 0.592 175.202 174.600 0.015 0.000 1.203 12 S CA -0.573 57.686 58.200 0.098 0.000 1.061 12 S CB -0.737 62.468 63.200 0.008 0.000 1.152 12 S HN 0.556 nan 8.310 nan 0.000 0.495 13 T N 5.240 119.907 114.554 0.189 0.000 2.866 13 T HA 0.063 4.413 4.350 0.000 0.000 0.293 13 T C 0.516 175.281 174.700 0.108 0.000 1.005 13 T CA 0.217 62.466 62.100 0.250 0.000 1.162 13 T CB -0.022 69.029 68.868 0.305 0.000 0.968 13 T HN 0.473 nan 8.240 nan 0.000 0.530 14 R N 2.190 122.711 120.500 0.034 0.000 2.537 14 R HA 0.098 4.439 4.340 0.000 0.000 0.280 14 R C 0.079 176.476 176.300 0.163 0.000 1.058 14 R CA -0.306 55.814 56.100 0.033 0.000 1.057 14 R CB 0.327 30.603 30.300 -0.040 0.000 0.973 14 R HN 0.675 nan 8.270 nan 0.000 0.438 15 W N 5.000 126.283 121.300 -0.028 0.000 2.303 15 W HA -0.017 4.643 4.660 0.000 0.000 0.318 15 W C -0.104 176.446 176.519 0.051 0.000 1.362 15 W CA 0.119 57.443 57.345 -0.035 0.000 1.234 15 W CB 0.252 29.638 29.460 -0.123 0.000 1.248 15 W HN 0.816 nan 8.180 nan 0.000 0.546 16 H N 2.925 121.661 119.070 -0.556 0.000 2.713 16 H HA -0.253 4.303 4.556 0.000 0.000 0.311 16 H C -0.501 174.707 175.328 -0.200 0.000 1.175 16 H CA 0.780 56.553 56.048 -0.460 0.000 1.143 16 H CB -0.825 28.638 29.762 -0.498 0.000 1.434 16 H HN 0.244 nan 8.280 nan 0.000 0.418 17 D N -0.623 119.757 120.400 -0.033 0.000 2.552 17 D HA 0.182 4.822 4.640 0.000 0.000 0.285 17 D C -1.869 174.401 176.300 -0.051 0.000 1.206 17 D CA -2.146 51.839 54.000 -0.025 0.000 0.826 17 D CB 0.987 41.792 40.800 0.009 0.000 1.179 17 D HN 0.029 nan 8.370 nan 0.000 0.508 18 P HA -0.132 nan 4.420 nan 0.000 0.215 18 P C 1.240 178.471 177.300 -0.115 0.000 1.157 18 P CA 1.615 64.636 63.100 -0.132 0.000 0.874 18 P CB 0.330 31.938 31.700 -0.152 0.000 0.790 19 A N -0.282 122.491 122.820 -0.077 0.000 1.902 19 A HA -0.090 4.231 4.320 0.000 0.000 0.217 19 A C 2.517 180.084 177.584 -0.027 0.000 1.181 19 A CA 2.116 54.121 52.037 -0.054 0.000 0.623 19 A CB -1.922 17.062 19.000 -0.027 0.000 0.818 19 A HN 0.277 nan 8.150 nan 0.000 0.443 20 G N -0.149 108.645 108.800 -0.009 0.000 2.440 20 G HA2 -0.283 3.677 3.960 0.000 0.000 0.218 20 G HA3 -0.283 3.677 3.960 0.000 0.000 0.218 20 G C 1.458 176.393 174.900 0.059 0.000 1.154 20 G CA 1.072 46.184 45.100 0.019 0.000 0.767 20 G HN 0.531 nan 8.290 nan 0.000 0.552 21 N N 0.382 119.117 118.700 0.058 0.000 2.270 21 N HA -0.017 4.723 4.740 0.000 0.000 0.181 21 N C 2.370 177.956 175.510 0.126 0.000 1.016 21 N CA 0.446 53.614 53.050 0.197 0.000 0.870 21 N CB -0.230 38.400 38.487 0.239 0.000 0.979 21 N HN 0.339 nan 8.380 nan 0.000 0.431 22 R N 0.729 121.133 120.500 -0.159 0.000 2.081 22 R HA -0.075 4.265 4.340 0.000 0.000 0.235 22 R C 1.244 177.554 176.300 0.016 0.000 1.131 22 R CA 1.124 56.913 56.100 -0.519 0.000 0.960 22 R CB -0.110 29.772 30.300 -0.695 0.000 0.856 22 R HN 0.190 nan 8.270 nan 0.000 0.436 23 D N -0.120 120.335 120.400 0.090 0.000 2.097 23 D HA -0.192 4.448 4.640 0.000 0.000 0.195 23 D C 1.629 178.043 176.300 0.190 0.000 0.989 23 D CA 1.196 55.294 54.000 0.164 0.000 0.827 23 D CB -0.415 40.455 40.800 0.115 0.000 0.966 23 D HN 0.258 nan 8.370 nan 0.000 0.456 24 Y N 0.001 120.314 120.300 0.023 0.000 2.114 24 Y HA -0.300 4.250 4.550 0.000 0.000 0.284 24 Y C 2.238 178.096 175.900 -0.069 0.000 1.143 24 Y CA 1.576 59.635 58.100 -0.067 0.000 1.135 24 Y CB -0.473 37.883 38.460 -0.174 0.000 0.980 24 Y HN -0.041 nan 8.280 nan 0.000 0.499 25 Y N 0.170 120.448 120.300 -0.037 0.000 2.293 25 Y HA -0.103 4.447 4.550 0.000 0.000 0.291 25 Y C 2.667 178.663 175.900 0.159 0.000 1.137 25 Y CA 1.015 59.081 58.100 -0.057 0.000 1.202 25 Y CB -0.813 37.689 38.460 0.070 0.000 0.990 25 Y HN 0.280 nan 8.280 nan 0.000 0.537 26 G N -0.214 108.890 108.800 0.507 0.000 2.440 26 G HA2 -0.299 3.661 3.960 0.000 0.000 0.218 26 G HA3 -0.299 3.661 3.960 0.000 0.000 0.218 26 G C 1.897 176.884 174.900 0.146 0.000 1.154 26 G CA 1.020 46.367 45.100 0.412 0.000 0.767 26 G HN 0.464 nan 8.290 nan 0.000 0.552 27 A N 0.483 123.352 122.820 0.082 0.000 1.933 27 A HA 0.117 4.437 4.320 0.000 0.000 0.218 27 A C 2.429 179.988 177.584 -0.043 0.000 1.175 27 A CA 1.237 53.281 52.037 0.013 0.000 0.628 27 A CB -0.374 18.632 19.000 0.010 0.000 0.814 27 A HN 0.360 nan 8.150 nan 0.000 0.444 28 L N -0.581 120.572 121.223 -0.117 0.000 2.141 28 L HA -0.128 4.212 4.340 0.000 0.000 0.209 28 L C 2.318 179.159 176.870 -0.048 0.000 1.094 28 L CA 0.757 55.522 54.840 -0.125 0.000 0.763 28 L CB -0.394 41.527 42.059 -0.230 0.000 0.908 28 L HN 0.375 nan 8.230 nan 0.000 0.437 29 L N -0.718 120.496 121.223 -0.014 0.000 2.270 29 L HA -0.119 4.221 4.340 0.000 0.000 0.210 29 L C 2.432 179.274 176.870 -0.047 0.000 1.104 29 L CA 0.660 55.479 54.840 -0.034 0.000 0.804 29 L CB -0.452 41.574 42.059 -0.055 0.000 0.937 29 L HN 0.337 nan 8.230 nan 0.000 0.450 30 E N 1.307 121.488 120.200 -0.032 0.000 2.086 30 E HA -0.229 4.122 4.350 0.000 0.000 0.200 30 E C -0.726 175.854 176.600 -0.034 0.000 1.012 30 E CA 1.725 58.105 56.400 -0.032 0.000 0.812 30 E CB -0.478 29.214 29.700 -0.014 0.000 0.743 30 E HN 0.332 nan 8.360 nan 0.000 0.453 31 P HA -0.049 nan 4.420 nan 0.000 0.237 31 P C 0.514 177.796 177.300 -0.030 0.000 1.178 31 P CA 0.576 63.660 63.100 -0.025 0.000 0.766 31 P CB 0.109 31.797 31.700 -0.020 0.000 0.876 32 L N -1.010 120.190 121.223 -0.039 0.000 2.599 32 L HA 0.159 4.499 4.340 0.000 0.000 0.230 32 L C 1.207 178.050 176.870 -0.046 0.000 1.141 32 L CA -0.261 54.553 54.840 -0.043 0.000 0.877 32 L CB -1.602 40.425 42.059 -0.054 0.000 1.009 32 L HN -0.165 nan 8.230 nan 0.000 0.447 33 A N 0.017 122.809 122.820 -0.046 0.000 2.548 33 A HA 0.416 4.736 4.320 0.000 0.000 0.247 33 A C 1.630 179.195 177.584 -0.033 0.000 1.067 33 A CA 0.628 52.638 52.037 -0.046 0.000 0.757 33 A CB -0.601 18.372 19.000 -0.045 0.000 0.996 33 A HN 0.653 nan 8.150 nan 0.000 0.504 34 G N 1.406 110.190 108.800 -0.027 0.000 2.184 34 G HA2 -0.255 3.705 3.960 0.000 0.000 0.264 34 G HA3 -0.255 3.705 3.960 0.000 0.000 0.264 34 G C 0.621 175.511 174.900 -0.017 0.000 0.975 34 G CA 0.696 45.786 45.100 -0.017 0.000 0.642 34 G HN 0.753 nan 8.290 nan 0.000 0.536 35 Q N -0.414 119.372 119.800 -0.023 0.000 2.247 35 Q HA 0.405 4.745 4.340 0.000 0.000 0.211 35 Q C 0.777 176.761 176.000 -0.025 0.000 0.861 35 Q CA 0.947 56.736 55.803 -0.024 0.000 0.949 35 Q CB 1.260 29.983 28.738 -0.026 0.000 1.115 35 Q HN 0.529 nan 8.270 nan 0.000 0.507 36 S N -0.276 115.411 115.700 -0.021 0.000 2.564 36 S HA 0.354 4.824 4.470 0.000 0.000 0.274 36 S C -0.637 173.973 174.600 0.016 0.000 1.124 36 S CA -0.538 57.649 58.200 -0.021 0.000 0.869 36 S CB 1.277 64.452 63.200 -0.041 0.000 1.105 36 S HN -0.056 nan 8.310 nan 0.000 0.472 37 D N 0.962 121.386 120.400 0.039 0.000 2.388 37 D HA 0.217 4.857 4.640 0.000 0.000 0.208 37 D C -0.317 176.089 176.300 0.177 0.000 1.035 37 D CA 0.375 54.486 54.000 0.185 0.000 0.875 37 D CB 0.597 41.496 40.800 0.165 0.000 0.984 37 D HN 0.272 nan 8.370 nan 0.000 0.508 38 L N 1.069 122.298 121.223 0.010 0.000 2.580 38 L HA 0.311 4.652 4.340 0.000 0.000 0.266 38 L C -1.745 175.063 176.870 -0.103 0.000 0.955 38 L CA -0.707 54.085 54.840 -0.081 0.000 0.886 38 L CB 2.027 44.097 42.059 0.019 0.000 1.263 38 L HN -0.352 nan 8.230 nan 0.000 0.406 39 V N 6.476 126.289 119.914 -0.167 0.000 2.384 39 V HA 0.552 4.672 4.120 0.000 0.000 0.287 39 V C 0.042 176.054 176.094 -0.137 0.000 1.020 39 V CA -0.320 61.898 62.300 -0.138 0.000 0.850 39 V CB 1.590 33.315 31.823 -0.162 0.000 0.987 39 V HN 0.622 nan 8.190 nan 0.000 0.436 40 I N 6.196 126.720 120.570 -0.078 0.000 2.362 40 I HA 0.480 4.651 4.170 0.000 0.000 0.289 40 I C -0.384 175.690 176.117 -0.071 0.000 0.994 40 I CA -0.326 60.946 61.300 -0.046 0.000 1.158 40 I CB 1.525 39.540 38.000 0.025 0.000 1.315 40 I HN 0.367 nan 8.210 nan 0.000 0.451 41 L N 6.945 128.079 121.223 -0.149 0.000 2.365 41 L HA 0.609 4.949 4.340 0.000 0.000 0.267 41 L C -2.328 174.478 176.870 -0.107 0.000 1.033 41 L CA -1.996 52.679 54.840 -0.274 0.000 0.802 41 L CB 0.975 42.582 42.059 -0.753 0.000 1.267 41 L HN 0.262 nan 8.230 nan 0.000 0.457 42 P HA 0.019 nan 4.420 nan 0.000 0.273 42 P C -0.869 176.530 177.300 0.164 0.000 1.250 42 P CA -0.463 62.675 63.100 0.064 0.000 0.793 42 P CB 0.404 32.152 31.700 0.080 0.000 1.011 43 E N 0.614 120.914 120.200 0.166 0.000 2.415 43 E HA 0.018 4.369 4.350 0.000 0.000 0.262 43 E C -0.220 176.493 176.600 0.189 0.000 1.038 43 E CA 0.343 56.863 56.400 0.199 0.000 0.921 43 E CB -0.234 29.565 29.700 0.165 0.000 0.950 43 E HN 0.695 nan 8.360 nan 0.000 0.438 44 T N 2.126 116.772 114.554 0.152 0.000 3.473 44 T HA -0.253 4.098 4.350 0.000 0.000 0.403 44 T C 0.335 175.028 174.700 -0.011 0.000 0.768 44 T CA 1.197 63.312 62.100 0.025 0.000 2.009 44 T CB -2.564 66.356 68.868 0.087 0.000 1.715 44 T HN 0.557 nan 8.240 nan 0.000 0.666 45 F N -0.416 119.508 119.950 -0.042 0.000 2.811 45 F HA 0.257 4.784 4.527 0.000 0.000 0.301 45 F C 1.777 177.559 175.800 -0.029 0.000 1.151 45 F CA 0.124 58.070 58.000 -0.089 0.000 1.412 45 F CB -0.623 38.151 39.000 -0.377 0.000 1.113 45 F HN 0.456 nan 8.300 nan 0.000 0.579 46 T N -4.654 109.605 114.554 -0.492 0.000 3.015 46 T HA 0.199 4.549 4.350 0.000 0.000 0.250 46 T C 1.485 176.076 174.700 -0.181 0.000 1.057 46 T CA 0.701 62.601 62.100 -0.334 0.000 1.066 46 T CB -0.152 68.416 68.868 -0.501 0.000 0.959 46 T HN 0.200 nan 8.240 nan 0.000 0.488 47 S N -0.172 115.420 115.700 -0.181 0.000 2.589 47 S HA 0.602 5.072 4.470 0.000 0.000 0.235 47 S C 0.891 175.371 174.600 -0.199 0.000 1.051 47 S CA 0.095 58.179 58.200 -0.193 0.000 0.978 47 S CB 0.710 63.757 63.200 -0.256 0.000 0.929 47 S HN 1.115 nan 8.310 nan 0.000 0.523 48 G N 1.727 110.498 108.800 -0.048 0.000 2.746 48 G HA2 -0.202 3.759 3.960 0.000 0.000 0.685 48 G HA3 -0.202 3.759 3.960 0.000 0.000 0.685 48 G C -0.668 174.296 174.900 0.107 0.000 1.350 48 G CA -0.841 44.321 45.100 0.104 0.000 0.837 48 G HN 0.328 nan 8.290 nan 0.000 0.564 49 F N 1.826 121.876 119.950 0.167 0.000 2.439 49 F HA 0.567 5.094 4.527 0.000 0.000 0.356 49 F C 0.710 176.676 175.800 0.277 0.000 1.161 49 F CA 0.711 58.808 58.000 0.161 0.000 1.151 49 F CB 0.512 39.616 39.000 0.173 0.000 1.222 49 F HN 0.741 nan 8.300 nan 0.000 0.558 50 S N 4.579 120.143 115.700 -0.228 0.000 2.572 50 S HA 0.287 4.758 4.470 0.000 0.000 0.274 50 S C 0.255 174.832 174.600 -0.039 0.000 1.150 50 S CA -0.792 57.399 58.200 -0.015 0.000 0.944 50 S CB 1.037 64.170 63.200 -0.111 0.000 1.071 50 S HN 0.795 nan 8.310 nan 0.000 0.479 51 N N 2.606 121.331 118.700 0.042 0.000 2.216 51 N HA -0.052 4.688 4.740 0.000 0.000 0.183 51 N C 1.208 176.697 175.510 -0.036 0.000 1.017 51 N CA 0.820 53.899 53.050 0.049 0.000 0.861 51 N CB 0.042 38.536 38.487 0.012 0.000 0.986 51 N HN 0.696 nan 8.380 nan 0.000 0.428 52 E N 0.744 120.949 120.200 0.008 0.000 2.265 52 E HA -0.105 4.245 4.350 0.000 0.000 0.196 52 E C 1.790 178.268 176.600 -0.204 0.000 0.996 52 E CA 0.406 56.769 56.400 -0.062 0.000 0.832 52 E CB -0.007 29.725 29.700 0.054 0.000 0.756 52 E HN 0.381 nan 8.360 nan 0.000 0.491 53 A N 1.272 123.955 122.820 -0.229 0.000 2.125 53 A HA -0.142 4.179 4.320 0.000 0.000 0.219 53 A C 2.072 179.552 177.584 -0.172 0.000 1.156 53 A CA 0.519 52.370 52.037 -0.311 0.000 0.671 53 A CB -0.516 18.318 19.000 -0.276 0.000 0.794 53 A HN 0.294 nan 8.150 nan 0.000 0.459 54 I N -0.438 120.046 120.570 -0.143 0.000 2.264 54 I HA -0.241 3.930 4.170 0.000 0.000 0.248 54 I C 1.196 177.200 176.117 -0.188 0.000 1.111 54 I CA 1.802 62.976 61.300 -0.210 0.000 1.382 54 I CB -0.081 37.583 38.000 -0.559 0.000 1.060 54 I HN 0.258 nan 8.210 nan 0.000 0.418 55 D N 0.534 120.820 120.400 -0.190 0.000 2.347 55 D HA -0.074 4.566 4.640 0.000 0.000 0.215 55 D C 1.387 177.602 176.300 -0.141 0.000 0.976 55 D CA 0.835 54.740 54.000 -0.158 0.000 0.884 55 D CB 0.176 40.889 40.800 -0.145 0.000 0.915 55 D HN 0.433 nan 8.370 nan 0.000 0.526 56 K N 0.144 120.448 120.400 -0.160 0.000 2.413 56 K HA 0.284 4.604 4.320 0.000 0.000 0.204 56 K C 0.279 176.800 176.600 -0.132 0.000 1.041 56 K CA -0.262 55.937 56.287 -0.148 0.000 1.082 56 K CB 1.545 33.934 32.500 -0.185 0.000 0.871 56 K HN -0.097 nan 8.250 nan 0.000 0.535 57 A N 2.168 124.919 122.820 -0.115 0.000 2.565 57 A HA -0.051 4.269 4.320 0.000 0.000 0.237 57 A C 0.081 177.620 177.584 -0.075 0.000 1.053 57 A CA 0.397 52.383 52.037 -0.086 0.000 0.755 57 A CB 0.052 19.029 19.000 -0.039 0.000 0.980 57 A HN 0.268 nan 8.150 nan 0.000 0.506 58 E N 0.703 120.857 120.200 -0.077 0.000 2.397 58 E HA 0.314 4.664 4.350 0.000 0.000 0.254 58 E C -0.399 176.177 176.600 -0.041 0.000 1.231 58 E CA -0.006 56.357 56.400 -0.061 0.000 0.954 58 E CB 0.451 30.111 29.700 -0.067 0.000 1.024 58 E HN 0.846 nan 8.360 nan 0.000 0.481 59 D N -0.717 119.664 120.400 -0.032 0.000 2.650 59 D HA 0.125 4.765 4.640 0.000 0.000 0.255 59 D C 0.664 176.950 176.300 -0.024 0.000 1.135 59 D CA -0.622 53.363 54.000 -0.025 0.000 1.099 59 D CB 0.319 41.106 40.800 -0.022 0.000 1.273 59 D HN 0.163 nan 8.370 nan 0.000 0.628 60 M N -0.078 119.505 119.600 -0.028 0.000 2.460 60 M HA -0.028 4.452 4.480 0.000 0.000 0.263 60 M C 0.132 176.433 176.300 0.001 0.000 1.071 60 M CA 0.974 56.260 55.300 -0.023 0.000 1.096 60 M CB -0.695 31.882 32.600 -0.038 0.000 1.408 60 M HN 0.412 nan 8.290 nan 0.000 0.463 61 D N 0.245 120.645 120.400 -0.000 0.000 2.328 61 D HA 0.165 4.805 4.640 0.000 0.000 0.221 61 D C 1.111 177.418 176.300 0.011 0.000 1.072 61 D CA 0.188 54.193 54.000 0.008 0.000 0.850 61 D CB 0.230 41.032 40.800 0.004 0.000 0.922 61 D HN 0.245 nan 8.370 nan 0.000 0.516 62 G N 1.533 110.338 108.800 0.008 0.000 2.557 62 G HA2 0.242 4.202 3.960 0.000 0.000 0.292 62 G HA3 0.242 4.202 3.960 0.000 0.000 0.292 62 G C -1.389 173.529 174.900 0.029 0.000 1.237 62 G CA -0.850 44.254 45.100 0.006 0.000 0.978 62 G HN -0.124 nan 8.290 nan 0.000 0.498 63 P HA -0.052 nan 4.420 nan 0.000 0.219 63 P C 1.632 178.998 177.300 0.111 0.000 1.150 63 P CA 1.249 64.386 63.100 0.061 0.000 0.814 63 P CB 0.142 31.860 31.700 0.030 0.000 0.787 64 T N 0.009 114.598 114.554 0.059 0.000 2.812 64 T HA -0.043 4.308 4.350 0.000 0.000 0.264 64 T C 2.002 176.839 174.700 0.228 0.000 1.042 64 T CA 0.985 63.147 62.100 0.102 0.000 1.140 64 T CB -0.858 67.971 68.868 -0.066 0.000 0.870 64 T HN -0.124 nan 8.240 nan 0.000 0.445 65 V N 1.889 121.884 119.914 0.134 0.000 2.343 65 V HA -0.184 3.936 4.120 0.000 0.000 0.247 65 V C 2.904 179.086 176.094 0.147 0.000 1.051 65 V CA 1.742 64.123 62.300 0.136 0.000 1.036 65 V CB -1.200 30.668 31.823 0.075 0.000 0.654 65 V HN 0.525 nan 8.190 nan 0.000 0.451 66 A N -1.005 121.898 122.820 0.138 0.000 1.902 66 A HA -0.288 4.032 4.320 0.000 0.000 0.217 66 A C 1.968 179.648 177.584 0.160 0.000 1.181 66 A CA 1.982 54.090 52.037 0.118 0.000 0.623 66 A CB -0.917 18.145 19.000 0.102 0.000 0.818 66 A HN 0.754 nan 8.150 nan 0.000 0.443 67 W N 0.204 121.525 121.300 0.035 0.000 2.358 67 W HA -0.146 4.514 4.660 0.000 0.000 0.303 67 W C 1.813 178.352 176.519 0.034 0.000 1.208 67 W CA 1.712 59.084 57.345 0.045 0.000 1.274 67 W CB -0.178 29.330 29.460 0.081 0.000 1.138 67 W HN 0.317 nan 8.180 nan 0.000 0.515 68 I N 0.868 121.617 120.570 0.298 0.000 2.315 68 I HA -0.300 3.870 4.170 0.000 0.000 0.248 68 I C 2.449 178.459 176.117 -0.177 0.000 1.117 68 I CA 1.512 62.817 61.300 0.009 0.000 1.404 68 I CB -0.293 37.856 38.000 0.249 0.000 1.071 68 I HN 0.002 nan 8.210 nan 0.000 0.419 69 R N -0.335 120.117 120.500 -0.081 0.000 2.073 69 R HA -0.151 4.189 4.340 0.000 0.000 0.234 69 R C 2.195 178.395 176.300 -0.167 0.000 1.134 69 R CA 2.098 58.131 56.100 -0.111 0.000 0.952 69 R CB -0.875 29.400 30.300 -0.042 0.000 0.850 69 R HN 0.325 nan 8.270 nan 0.000 0.433 70 T N 1.213 115.663 114.554 -0.174 0.000 2.684 70 T HA -0.168 4.182 4.350 0.000 0.000 0.267 70 T C 1.850 176.365 174.700 -0.307 0.000 1.036 70 T CA 1.222 63.200 62.100 -0.204 0.000 1.148 70 T CB -0.138 68.626 68.868 -0.174 0.000 0.863 70 T HN 0.220 nan 8.240 nan 0.000 0.436 71 Q N 0.680 120.174 119.800 -0.510 0.000 2.084 71 Q HA -0.006 4.335 4.340 0.000 0.000 0.202 71 Q C 2.743 178.523 176.000 -0.366 0.000 0.978 71 Q CA 1.605 57.079 55.803 -0.549 0.000 0.844 71 Q CB -0.800 27.398 28.738 -0.899 0.000 0.898 71 Q HN 0.587 nan 8.270 nan 0.000 0.426 72 A N 1.179 123.795 122.820 -0.341 0.000 1.908 72 A HA -0.121 4.199 4.320 0.000 0.000 0.218 72 A C 2.355 179.813 177.584 -0.211 0.000 1.181 72 A CA 2.111 53.969 52.037 -0.298 0.000 0.627 72 A CB -0.737 18.060 19.000 -0.338 0.000 0.818 72 A HN 0.378 nan 8.150 nan 0.000 0.445 73 A N -0.445 122.269 122.820 -0.178 0.000 1.902 73 A HA -0.157 4.163 4.320 0.000 0.000 0.217 73 A C 2.230 179.750 177.584 -0.106 0.000 1.181 73 A CA 1.904 53.872 52.037 -0.116 0.000 0.623 73 A CB -0.454 18.489 19.000 -0.094 0.000 0.818 73 A HN 0.532 nan 8.150 nan 0.000 0.443 74 R N -0.437 119.981 120.500 -0.137 0.000 2.092 74 R HA 0.020 4.360 4.340 0.000 0.000 0.231 74 R C 1.766 178.005 176.300 -0.103 0.000 1.119 74 R CA 1.413 57.443 56.100 -0.117 0.000 0.970 74 R CB -0.266 29.947 30.300 -0.144 0.000 0.864 74 R HN 0.518 nan 8.270 nan 0.000 0.440 75 L N -1.370 119.776 121.223 -0.128 0.000 2.307 75 L HA 0.242 4.582 4.340 0.000 0.000 0.211 75 L C 1.135 177.965 176.870 -0.066 0.000 1.099 75 L CA 0.662 55.440 54.840 -0.104 0.000 0.816 75 L CB -0.072 41.906 42.059 -0.136 0.000 0.952 75 L HN 0.599 nan 8.230 nan 0.000 0.455 76 G N 0.955 109.718 108.800 -0.061 0.000 2.182 76 G HA2 -0.156 3.804 3.960 0.000 0.000 0.248 76 G HA3 -0.156 3.804 3.960 0.000 0.000 0.248 76 G C 0.084 175.013 174.900 0.048 0.000 1.042 76 G CA 0.260 45.362 45.100 0.003 0.000 0.775 76 G HN 0.588 nan 8.290 nan 0.000 0.501 77 A N -0.954 121.837 122.820 -0.047 0.000 2.475 77 A HA 1.049 5.369 4.320 0.000 0.000 0.301 77 A C 0.367 177.740 177.584 -0.352 0.000 1.059 77 A CA 0.406 52.402 52.037 -0.069 0.000 0.710 77 A CB 1.235 20.180 19.000 -0.092 0.000 1.288 77 A HN 2.111 nan 8.150 nan 0.000 0.408 78 A N 1.671 124.118 122.820 -0.622 0.000 2.531 78 A HA 0.516 4.836 4.320 0.000 0.000 0.236 78 A C -0.051 177.083 177.584 -0.749 0.000 1.062 78 A CA 0.390 51.779 52.037 -1.079 0.000 0.760 78 A CB -0.301 17.718 19.000 -1.634 0.000 0.995 78 A HN 0.702 nan 8.150 nan 0.000 0.501 79 I N 1.422 121.541 120.570 -0.752 0.000 2.545 79 I HA 0.578 4.749 4.170 0.000 0.000 0.292 79 I C 0.207 176.068 176.117 -0.426 0.000 1.040 79 I CA -0.057 60.951 61.300 -0.486 0.000 1.068 79 I CB 1.394 39.165 38.000 -0.382 0.000 1.251 79 I HN 0.658 nan 8.210 nan 0.000 0.424 80 T N 3.018 117.430 114.554 -0.237 0.000 2.900 80 T HA 0.886 5.236 4.350 0.000 0.000 0.303 80 T C -0.580 174.121 174.700 0.002 0.000 1.142 80 T CA -0.334 61.752 62.100 -0.023 0.000 1.007 80 T CB 2.107 71.096 68.868 0.201 0.000 1.156 80 T HN 1.123 nan 8.240 nan 0.000 0.490 81 G N 1.323 110.209 108.800 0.144 0.000 2.356 81 G HA2 0.516 4.476 3.960 0.000 0.000 0.294 81 G HA3 0.516 4.476 3.960 0.000 0.000 0.294 81 G C -1.560 173.578 174.900 0.397 0.000 1.423 81 G CA -0.564 44.664 45.100 0.213 0.000 0.806 81 G HN 0.803 nan 8.290 nan 0.000 0.527 82 S N -1.597 114.355 115.700 0.419 0.000 2.607 82 S HA 0.878 5.348 4.470 0.000 0.000 0.303 82 S C -0.558 174.089 174.600 0.077 0.000 1.086 82 S CA -0.640 57.715 58.200 0.258 0.000 0.995 82 S CB 1.972 65.300 63.200 0.214 0.000 1.084 82 S HN 0.979 nan 8.310 nan 0.000 0.507 83 V N 1.945 121.847 119.914 -0.021 0.000 2.888 83 V HA 0.351 4.472 4.120 0.000 0.000 0.309 83 V C -1.150 174.891 176.094 -0.088 0.000 1.114 83 V CA -1.102 61.093 62.300 -0.176 0.000 0.940 83 V CB 2.138 33.809 31.823 -0.253 0.000 1.021 83 V HN 0.816 nan 8.190 nan 0.000 0.426 84 Q N 3.759 123.490 119.800 -0.114 0.000 2.271 84 Q HA 0.441 4.781 4.340 0.000 0.000 0.273 84 Q C -0.754 175.238 176.000 -0.014 0.000 1.051 84 Q CA 0.491 56.263 55.803 -0.051 0.000 0.901 84 Q CB 0.622 29.352 28.738 -0.014 0.000 1.174 84 Q HN 0.426 nan 8.270 nan 0.000 0.385 85 L N 2.814 124.067 121.223 0.049 0.000 2.438 85 L HA 0.494 4.834 4.340 0.000 0.000 0.270 85 L C -1.084 175.847 176.870 0.102 0.000 0.972 85 L CA -0.587 54.276 54.840 0.039 0.000 0.831 85 L CB 1.941 44.004 42.059 0.007 0.000 1.273 85 L HN 0.705 nan 8.230 nan 0.000 0.405 86 R N 2.570 123.100 120.500 0.050 0.000 2.297 86 R HA 0.594 4.934 4.340 0.000 0.000 0.308 86 R C -0.284 176.057 176.300 0.069 0.000 1.029 86 R CA 0.021 56.154 56.100 0.055 0.000 0.929 86 R CB 1.116 31.412 30.300 -0.006 0.000 1.046 86 R HN 0.844 nan 8.270 nan 0.000 0.461 87 T N -1.037 113.598 114.554 0.135 0.000 2.773 87 T HA 0.163 4.513 4.350 0.000 0.000 0.278 87 T C 0.927 175.643 174.700 0.027 0.000 1.011 87 T CA -0.806 61.349 62.100 0.091 0.000 1.014 87 T CB 1.339 70.301 68.868 0.156 0.000 1.293 87 T HN 0.685 nan 8.240 nan 0.000 0.554 88 E N -0.565 119.581 120.200 -0.089 0.000 2.209 88 E HA -0.201 4.149 4.350 0.000 0.000 0.196 88 E C 1.163 177.623 176.600 -0.234 0.000 0.993 88 E CA 1.386 57.649 56.400 -0.230 0.000 0.819 88 E CB -0.206 29.244 29.700 -0.416 0.000 0.745 88 E HN 0.765 nan 8.360 nan 0.000 0.477 89 H N -1.560 117.601 119.070 0.152 0.000 2.551 89 H HA 0.337 4.893 4.556 0.000 0.000 0.271 89 H C 0.502 175.890 175.328 0.098 0.000 0.984 89 H CA -0.054 56.103 56.048 0.182 0.000 1.164 89 H CB 1.239 31.181 29.762 0.300 0.000 1.437 89 H HN 0.255 nan 8.280 nan 0.000 0.550 90 G N -0.308 108.552 108.800 0.100 0.000 2.315 90 G HA2 -0.026 3.934 3.960 0.000 0.000 0.296 90 G HA3 -0.026 3.934 3.960 0.000 0.000 0.296 90 G C -1.685 173.088 174.900 -0.212 0.000 1.289 90 G CA -0.621 44.379 45.100 -0.166 0.000 0.996 90 G HN 0.032 nan 8.290 nan 0.000 0.487 91 V N 0.912 120.624 119.914 -0.336 0.000 2.357 91 V HA 0.685 4.805 4.120 0.000 0.000 0.284 91 V C -0.453 175.538 176.094 -0.172 0.000 1.018 91 V CA -0.418 61.809 62.300 -0.122 0.000 0.841 91 V CB 0.759 32.562 31.823 -0.033 0.000 0.991 91 V HN 0.570 nan 8.190 nan 0.000 0.437 92 F N 2.323 122.329 119.950 0.093 0.000 2.440 92 F HA 0.472 4.999 4.527 0.000 0.000 0.328 92 F C 0.759 176.540 175.800 -0.031 0.000 1.070 92 F CA -0.728 57.296 58.000 0.040 0.000 1.011 92 F CB 1.089 40.076 39.000 -0.022 0.000 1.226 92 F HN 0.385 nan 8.300 nan 0.000 0.491 93 N N 2.361 121.118 118.700 0.095 0.000 2.521 93 N HA 0.115 4.855 4.740 0.000 0.000 0.236 93 N C -0.963 174.590 175.510 0.073 0.000 1.067 93 N CA -0.280 52.772 53.050 0.003 0.000 0.939 93 N CB 0.200 38.676 38.487 -0.020 0.000 1.201 93 N HN 0.600 nan 8.380 nan 0.000 0.511 94 R N 4.118 124.663 120.500 0.075 0.000 2.265 94 R HA 0.319 4.659 4.340 0.000 0.000 0.328 94 R C -0.543 175.843 176.300 0.143 0.000 0.969 94 R CA -0.689 55.455 56.100 0.073 0.000 0.832 94 R CB 0.651 30.954 30.300 0.006 0.000 1.139 94 R HN 0.499 nan 8.270 nan 0.000 0.457 95 L N 6.047 127.401 121.223 0.218 0.000 2.360 95 L HA 0.320 4.660 4.340 0.000 0.000 0.276 95 L C -1.156 175.910 176.870 0.326 0.000 1.121 95 L CA -0.230 54.795 54.840 0.308 0.000 0.845 95 L CB 0.549 42.859 42.059 0.419 0.000 1.143 95 L HN 0.626 nan 8.230 nan 0.000 0.452 96 L N 5.784 127.190 121.223 0.305 0.000 2.309 96 L HA 0.361 4.701 4.340 0.000 0.000 0.282 96 L C -0.809 176.249 176.870 0.313 0.000 1.036 96 L CA -0.343 54.675 54.840 0.296 0.000 0.806 96 L CB 1.473 43.676 42.059 0.240 0.000 1.220 96 L HN 0.704 nan 8.230 nan 0.000 0.429 97 W N 4.366 125.712 121.300 0.078 0.000 2.391 97 W HA 0.678 5.338 4.660 0.000 0.000 0.312 97 W C -1.290 175.194 176.519 -0.058 0.000 1.003 97 W CA -0.824 56.513 57.345 -0.014 0.000 1.375 97 W CB 1.634 31.080 29.460 -0.023 0.000 1.253 97 W HN 0.516 nan 8.180 nan 0.000 0.416 98 A N 3.751 126.303 122.820 -0.446 0.000 2.288 98 A HA 0.579 4.899 4.320 0.000 0.000 0.320 98 A C -0.427 176.741 177.584 -0.693 0.000 1.217 98 A CA -0.324 51.477 52.037 -0.394 0.000 0.840 98 A CB 1.519 20.367 19.000 -0.253 0.000 1.179 98 A HN 0.442 nan 8.150 nan 0.000 0.504 99 T N 2.279 116.491 114.554 -0.570 0.000 2.888 99 T HA 0.618 4.968 4.350 0.000 0.000 0.284 99 T C -1.989 172.474 174.700 -0.396 0.000 1.017 99 T CA -2.016 59.641 62.100 -0.739 0.000 1.022 99 T CB 1.629 69.990 68.868 -0.844 0.000 1.013 99 T HN 0.353 nan 8.240 nan 0.000 0.465 100 P HA 0.033 nan 4.420 nan 0.000 0.237 100 P C 0.564 177.865 177.300 0.002 0.000 1.178 100 P CA 0.584 63.619 63.100 -0.108 0.000 0.766 100 P CB 0.015 31.701 31.700 -0.023 0.000 0.876 101 D N -0.744 119.689 120.400 0.055 0.000 2.363 101 D HA 0.037 4.677 4.640 0.000 0.000 0.226 101 D C 1.438 177.763 176.300 0.042 0.000 1.020 101 D CA 0.665 54.727 54.000 0.103 0.000 0.892 101 D CB -0.927 40.001 40.800 0.213 0.000 0.900 101 D HN 0.235 nan 8.370 nan 0.000 0.531 102 G N -0.633 108.160 108.800 -0.012 0.000 2.141 102 G HA2 -0.082 3.879 3.960 0.000 0.000 0.231 102 G HA3 -0.082 3.879 3.960 0.000 0.000 0.231 102 G C 0.358 175.256 174.900 -0.003 0.000 0.984 102 G CA 0.077 45.168 45.100 -0.014 0.000 0.660 102 G HN 0.806 nan 8.290 nan 0.000 0.525 103 A N -0.454 122.364 122.820 -0.004 0.000 2.304 103 A HA 0.872 5.192 4.320 0.000 0.000 0.301 103 A C -0.310 177.284 177.584 0.017 0.000 1.132 103 A CA -0.183 51.872 52.037 0.030 0.000 0.819 103 A CB 1.413 20.458 19.000 0.075 0.000 1.094 103 A HN 1.472 nan 8.150 nan 0.000 0.492 104 L N 1.380 122.643 121.223 0.066 0.000 2.409 104 L HA 0.520 4.860 4.340 0.000 0.000 0.272 104 L C -0.396 176.571 176.870 0.162 0.000 0.980 104 L CA 0.161 55.062 54.840 0.103 0.000 0.826 104 L CB 1.768 43.886 42.059 0.098 0.000 1.268 104 L HN 0.882 nan 8.230 nan 0.000 0.407 105 Q N 3.321 123.259 119.800 0.229 0.000 2.458 105 Q HA 0.654 4.994 4.340 0.000 0.000 0.282 105 Q C -1.806 174.347 176.000 0.255 0.000 1.106 105 Q CA -0.779 55.117 55.803 0.155 0.000 0.814 105 Q CB 2.964 31.768 28.738 0.110 0.000 1.425 105 Q HN 0.630 nan 8.270 nan 0.000 0.437 106 Y N -1.894 118.486 120.300 0.134 0.000 2.625 106 Y HA 0.687 5.237 4.550 0.000 0.000 0.338 106 Y C -1.973 174.028 175.900 0.169 0.000 1.123 106 Y CA -1.409 56.779 58.100 0.146 0.000 1.046 106 Y CB 1.277 39.788 38.460 0.085 0.000 1.299 106 Y HN 0.683 nan 8.280 nan 0.000 0.464 107 Y N 1.538 122.012 120.300 0.290 0.000 2.361 107 Y HA 0.488 5.038 4.550 0.000 0.000 0.328 107 Y C -1.691 174.350 175.900 0.236 0.000 1.044 107 Y CA -0.938 57.275 58.100 0.189 0.000 1.085 107 Y CB 1.501 40.026 38.460 0.109 0.000 1.194 107 Y HN 0.751 nan 8.280 nan 0.000 0.438 108 D N 6.423 126.601 120.400 -0.371 0.000 2.317 108 D HA 0.082 4.723 4.640 0.000 0.000 0.252 108 D C -0.500 175.294 176.300 -0.844 0.000 1.174 108 D CA -0.178 53.576 54.000 -0.411 0.000 0.866 108 D CB 1.530 42.192 40.800 -0.230 0.000 1.127 108 D HN 0.570 nan 8.370 nan 0.000 0.467 109 K N 2.459 122.545 120.400 -0.523 0.000 2.473 109 K HA -0.130 4.190 4.320 0.000 0.000 0.277 109 K C 1.220 177.743 176.600 -0.129 0.000 1.052 109 K CA 0.178 56.314 56.287 -0.252 0.000 1.114 109 K CB 0.651 33.209 32.500 0.097 0.000 0.869 109 K HN 0.366 nan 8.250 nan 0.000 0.481 110 R N 3.079 123.526 120.500 -0.088 0.000 2.075 110 R HA -0.060 4.280 4.340 0.000 0.000 0.226 110 R C -0.009 176.038 176.300 -0.423 0.000 1.114 110 R CA 1.114 57.011 56.100 -0.339 0.000 0.972 110 R CB 0.091 29.925 30.300 -0.777 0.000 0.869 110 R HN 0.690 nan 8.270 nan 0.000 0.437 111 H N 0.519 119.577 119.070 -0.019 0.000 2.690 111 H HA 0.258 4.814 4.556 0.000 0.000 0.280 111 H C -0.793 174.756 175.328 0.368 0.000 1.138 111 H CA -0.501 55.553 56.048 0.009 0.000 1.241 111 H CB 0.865 30.442 29.762 -0.308 0.000 1.394 111 H HN 0.044 nan 8.280 nan 0.000 0.489 112 L N 2.272 123.714 121.223 0.366 0.000 2.439 112 L HA 0.054 4.394 4.340 0.000 0.000 0.269 112 L C 0.318 177.446 176.870 0.431 0.000 1.179 112 L CA -0.434 54.641 54.840 0.393 0.000 0.828 112 L CB 0.368 42.604 42.059 0.296 0.000 1.106 112 L HN 0.514 nan 8.230 nan 0.000 0.467 113 F N 3.192 123.227 119.950 0.142 0.000 2.541 113 F HA 0.151 4.678 4.527 0.000 0.000 0.347 113 F C 1.447 177.165 175.800 -0.137 0.000 1.242 113 F CA -0.261 57.555 58.000 -0.306 0.000 1.123 113 F CB -0.097 38.803 39.000 -0.166 0.000 1.354 113 F HN 0.432 nan 8.300 nan 0.000 0.621 114 R N 3.530 123.745 120.500 -0.474 0.000 2.103 114 R HA -0.248 4.092 4.340 0.000 0.000 0.242 114 R C 1.934 177.904 176.300 -0.550 0.000 1.142 114 R CA 2.056 57.798 56.100 -0.597 0.000 0.960 114 R CB -0.556 29.440 30.300 -0.506 0.000 0.858 114 R HN 0.622 nan 8.270 nan 0.000 0.439 115 F N 0.099 119.415 119.950 -1.057 0.000 2.202 115 F HA -0.011 4.516 4.527 0.000 0.000 0.301 115 F C 1.677 177.074 175.800 -0.673 0.000 1.082 115 F CA 1.786 59.261 58.000 -0.874 0.000 1.313 115 F CB -0.170 38.256 39.000 -0.957 0.000 1.024 115 F HN 0.124 nan 8.300 nan 0.000 0.495 116 G N -0.763 107.592 108.800 -0.741 0.000 3.284 116 G HA2 -0.013 3.947 3.960 0.000 0.000 0.236 116 G HA3 -0.013 3.947 3.960 0.000 0.000 0.236 116 G C 0.270 175.220 174.900 0.083 0.000 1.158 116 G CA 0.212 45.293 45.100 -0.033 0.000 0.774 116 G HN 0.341 nan 8.290 nan 0.000 0.545 117 N N 0.200 118.916 118.700 0.026 0.000 2.708 117 N HA -0.185 4.555 4.740 0.000 0.000 0.251 117 N C 1.135 176.766 175.510 0.201 0.000 1.123 117 N CA 1.171 54.316 53.050 0.159 0.000 0.739 117 N CB -0.946 37.549 38.487 0.014 0.000 1.113 117 N HN 0.709 nan 8.380 nan 0.000 0.561 118 E N 0.170 120.560 120.200 0.317 0.000 2.204 118 E HA -0.200 4.151 4.350 0.000 0.000 0.195 118 E C 1.629 178.438 176.600 0.349 0.000 0.990 118 E CA 1.468 58.075 56.400 0.346 0.000 0.821 118 E CB -0.049 29.907 29.700 0.427 0.000 0.750 118 E HN 0.839 nan 8.360 nan 0.000 0.477 119 H N -1.337 117.808 119.070 0.125 0.000 2.547 119 H HA 0.065 4.621 4.556 0.000 0.000 0.272 119 H C 1.960 177.308 175.328 0.033 0.000 0.989 119 H CA 0.280 56.382 56.048 0.089 0.000 1.214 119 H CB -0.071 29.731 29.762 0.068 0.000 1.389 119 H HN 0.133 nan 8.280 nan 0.000 0.577 120 L N 0.110 121.061 121.223 -0.453 0.000 2.056 120 L HA -0.021 4.319 4.340 0.000 0.000 0.207 120 L C 2.188 178.910 176.870 -0.247 0.000 1.078 120 L CA 1.526 56.113 54.840 -0.421 0.000 0.749 120 L CB -0.123 41.718 42.059 -0.363 0.000 0.901 120 L HN 0.328 nan 8.230 nan 0.000 0.433 121 R N -2.938 117.417 120.500 -0.241 0.000 2.568 121 R HA 0.168 4.508 4.340 0.000 0.000 0.254 121 R C -0.190 175.895 176.300 -0.358 0.000 0.925 121 R CA -0.250 55.665 56.100 -0.308 0.000 1.025 121 R CB 0.492 30.561 30.300 -0.385 0.000 1.428 121 R HN 0.101 nan 8.270 nan 0.000 0.573 122 Y N 1.076 121.287 120.300 -0.148 0.000 2.326 122 Y HA 0.325 4.875 4.550 0.000 0.000 0.333 122 Y C 0.732 176.501 175.900 -0.218 0.000 1.240 122 Y CA -0.642 57.351 58.100 -0.179 0.000 1.365 122 Y CB 0.743 39.137 38.460 -0.110 0.000 1.289 122 Y HN 0.007 nan 8.280 nan 0.000 0.548 123 A N 1.699 124.381 122.820 -0.230 0.000 2.310 123 A HA 0.748 5.068 4.320 0.000 0.000 0.299 123 A C -0.437 177.032 177.584 -0.192 0.000 1.147 123 A CA -0.442 51.353 52.037 -0.403 0.000 0.818 123 A CB 0.109 18.517 19.000 -0.987 0.000 1.096 123 A HN 0.805 nan 8.150 nan 0.000 0.495 124 A N 1.775 124.598 122.820 0.006 0.000 2.304 124 A HA 0.684 5.004 4.320 0.000 0.000 0.301 124 A C 0.823 178.537 177.584 0.217 0.000 1.132 124 A CA 0.143 52.240 52.037 0.100 0.000 0.819 124 A CB 0.305 19.325 19.000 0.033 0.000 1.094 124 A HN 1.538 nan 8.150 nan 0.000 0.492 125 G N -0.583 108.292 108.800 0.125 0.000 2.535 125 G HA2 0.471 4.431 3.960 0.000 0.000 0.282 125 G HA3 0.471 4.431 3.960 0.000 0.000 0.282 125 G C 0.500 175.388 174.900 -0.019 0.000 1.350 125 G CA 0.234 45.361 45.100 0.045 0.000 1.039 125 G HN 0.913 nan 8.290 nan 0.000 0.509 126 R N -1.953 118.555 120.500 0.014 0.000 3.969 126 R HA 0.150 4.490 4.340 0.000 0.000 0.120 126 R C 0.125 176.535 176.300 0.185 0.000 0.681 126 R CA -0.087 56.029 56.100 0.025 0.000 1.259 126 R CB -0.009 30.313 30.300 0.037 0.000 1.619 126 R HN 0.539 nan 8.270 nan 0.000 0.452 127 E N 1.547 121.881 120.200 0.223 0.000 2.366 127 E HA 0.136 4.486 4.350 0.000 0.000 0.266 127 E C -0.772 176.118 176.600 0.484 0.000 1.051 127 E CA -0.220 56.351 56.400 0.285 0.000 0.884 127 E CB 1.179 30.968 29.700 0.148 0.000 1.006 127 E HN 0.072 nan 8.360 nan 0.000 0.417 128 R N 1.928 122.631 120.500 0.337 0.000 2.410 128 R HA 0.320 4.660 4.340 0.000 0.000 0.288 128 R C -1.153 175.126 176.300 -0.037 0.000 1.051 128 R CA -0.698 55.452 56.100 0.084 0.000 1.021 128 R CB 0.516 30.600 30.300 -0.360 0.000 1.032 128 R HN 0.337 nan 8.270 nan 0.000 0.481 129 L N 4.543 125.653 121.223 -0.188 0.000 2.296 129 L HA 0.415 4.755 4.340 0.000 0.000 0.286 129 L C -1.487 175.202 176.870 -0.301 0.000 1.023 129 L CA -0.167 54.555 54.840 -0.196 0.000 0.812 129 L CB 1.303 43.268 42.059 -0.157 0.000 1.223 129 L HN 0.663 nan 8.230 nan 0.000 0.421 130 C N 5.058 124.218 119.300 -0.233 0.000 2.408 130 C HA 0.820 5.280 4.460 0.000 0.000 0.321 130 C C -0.076 174.770 174.990 -0.240 0.000 1.245 130 C CA -0.812 58.063 59.018 -0.239 0.000 1.523 130 C CB 1.236 28.910 27.740 -0.110 0.000 2.178 130 C HN 0.742 nan 8.230 nan 0.000 0.488 131 V N 0.981 120.694 119.914 -0.336 0.000 3.046 131 V HA 0.754 4.874 4.120 0.000 0.000 0.316 131 V C -0.868 175.157 176.094 -0.115 0.000 1.104 131 V CA -0.568 61.539 62.300 -0.321 0.000 1.006 131 V CB 1.987 33.327 31.823 -0.806 0.000 1.058 131 V HN 0.845 nan 8.190 nan 0.000 0.440 132 E N 2.258 122.496 120.200 0.064 0.000 2.199 132 E HA 0.417 4.767 4.350 0.000 0.000 0.265 132 E C -1.767 175.098 176.600 0.442 0.000 0.882 132 E CA -0.349 56.169 56.400 0.196 0.000 0.759 132 E CB 2.496 32.272 29.700 0.127 0.000 1.148 132 E HN 0.842 nan 8.360 nan 0.000 0.412 133 W N 4.224 125.660 121.300 0.227 0.000 3.211 133 W HA 0.138 4.798 4.660 0.000 0.000 0.335 133 W C -0.565 176.113 176.519 0.264 0.000 1.113 133 W CA -0.757 56.750 57.345 0.271 0.000 1.235 133 W CB 1.048 30.758 29.460 0.416 0.000 1.365 133 W HN 0.452 nan 8.180 nan 0.000 0.476 134 K N 3.304 123.394 120.400 -0.518 0.000 3.069 134 K HA -0.214 4.107 4.320 0.000 0.000 0.267 134 K C 0.704 177.330 176.600 0.042 0.000 1.082 134 K CA 1.665 57.740 56.287 -0.354 0.000 0.782 134 K CB -1.705 30.561 32.500 -0.390 0.000 1.230 134 K HN 1.253 nan 8.250 nan 0.000 0.488 135 G N -1.580 107.234 108.800 0.023 0.000 2.179 135 G HA2 -0.303 3.658 3.960 0.000 0.000 0.260 135 G HA3 -0.303 3.658 3.960 0.000 0.000 0.260 135 G C -0.160 174.728 174.900 -0.020 0.000 0.977 135 G CA 0.484 45.569 45.100 -0.024 0.000 0.641 135 G HN 0.244 nan 8.290 nan 0.000 0.533 136 W N 0.730 122.041 121.300 0.017 0.000 2.390 136 W HA 0.739 5.399 4.660 0.000 0.000 0.312 136 W C 0.794 177.363 176.519 0.084 0.000 1.123 136 W CA -0.918 56.466 57.345 0.066 0.000 1.202 136 W CB 0.807 30.323 29.460 0.094 0.000 1.251 136 W HN 0.177 nan 8.180 nan 0.000 0.511 137 R N 3.833 124.487 120.500 0.256 0.000 2.312 137 R HA 0.659 4.999 4.340 0.000 0.000 0.311 137 R C -0.988 175.438 176.300 0.211 0.000 1.004 137 R CA -0.304 55.904 56.100 0.180 0.000 0.902 137 R CB 0.421 30.794 30.300 0.121 0.000 1.073 137 R HN 0.584 nan 8.270 nan 0.000 0.457 138 I N 3.394 123.983 120.570 0.032 0.000 2.533 138 I HA 0.230 4.400 4.170 0.000 0.000 0.290 138 I C -0.613 175.282 176.117 -0.370 0.000 1.056 138 I CA -0.733 60.499 61.300 -0.113 0.000 1.057 138 I CB 2.180 40.078 38.000 -0.170 0.000 1.240 138 I HN 0.622 nan 8.210 nan 0.000 0.423 139 N N 7.550 125.905 118.700 -0.575 0.000 2.621 139 N HA 0.402 5.142 4.740 0.000 0.000 0.237 139 N C -2.813 172.290 175.510 -0.677 0.000 0.997 139 N CA -1.492 51.104 53.050 -0.757 0.000 0.918 139 N CB 1.639 39.341 38.487 -1.307 0.000 1.122 139 N HN 0.195 nan 8.380 nan 0.000 0.510 140 P HA 0.213 nan 4.420 nan 0.000 0.287 140 P C -0.951 176.062 177.300 -0.479 0.000 1.281 140 P CA -0.052 62.800 63.100 -0.413 0.000 0.781 140 P CB 1.339 32.909 31.700 -0.217 0.000 0.903 141 Q N 0.921 120.465 119.800 -0.427 0.000 2.552 141 Q HA 0.670 5.010 4.340 0.000 0.000 0.289 141 Q C -1.118 175.031 176.000 0.249 0.000 1.097 141 Q CA -1.253 54.444 55.803 -0.176 0.000 0.812 141 Q CB 2.289 30.907 28.738 -0.200 0.000 1.460 141 Q HN 0.112 nan 8.270 nan 0.000 0.452 142 V N 0.495 120.739 119.914 0.551 0.000 2.483 142 V HA 0.156 4.276 4.120 0.000 0.000 0.297 142 V C 0.661 177.104 176.094 0.581 0.000 1.027 142 V CA -0.644 61.976 62.300 0.534 0.000 0.855 142 V CB 0.935 33.042 31.823 0.473 0.000 0.995 142 V HN 1.140 nan 8.190 nan 0.000 0.424 143 C N 4.148 123.792 119.300 0.574 0.000 5.841 143 C HA -0.399 4.061 4.460 0.000 0.000 0.326 143 C C 2.172 177.551 174.990 0.649 0.000 2.422 143 C CA 2.504 61.857 59.018 0.557 0.000 2.192 143 C CB -1.666 26.202 27.740 0.213 0.000 3.221 143 C HN 1.027 nan 8.230 nan 0.000 0.263 144 Y N 1.571 122.039 120.300 0.280 0.000 2.298 144 Y HA -0.198 4.352 4.550 0.000 0.000 0.287 144 Y C 2.169 178.394 175.900 0.542 0.000 1.164 144 Y CA 1.755 60.039 58.100 0.307 0.000 1.229 144 Y CB -0.357 38.303 38.460 0.334 0.000 0.977 144 Y HN 0.615 nan 8.280 nan 0.000 0.538 145 D N 0.496 121.275 120.400 0.630 0.000 2.190 145 D HA -0.225 4.415 4.640 0.000 0.000 0.200 145 D C 2.040 178.657 176.300 0.529 0.000 0.992 145 D CA 1.128 55.513 54.000 0.642 0.000 0.854 145 D CB -0.403 40.860 40.800 0.772 0.000 0.936 145 D HN 0.378 nan 8.370 nan 0.000 0.462 146 L N 1.068 122.529 121.223 0.396 0.000 2.129 146 L HA -0.155 4.185 4.340 0.000 0.000 0.212 146 L C 1.774 178.591 176.870 -0.089 0.000 1.087 146 L CA 1.635 56.428 54.840 -0.078 0.000 0.757 146 L CB -0.213 41.605 42.059 -0.401 0.000 0.896 146 L HN -0.106 nan 8.230 nan 0.000 0.434 147 R N -1.623 118.787 120.500 -0.151 0.000 2.313 147 R HA 0.063 4.403 4.340 0.000 0.000 0.199 147 R C -0.368 175.371 176.300 -0.934 0.000 0.958 147 R CA 0.034 55.810 56.100 -0.540 0.000 1.047 147 R CB -0.123 29.734 30.300 -0.738 0.000 0.955 147 R HN 0.235 nan 8.270 nan 0.000 0.481 148 F N 1.024 120.873 119.950 -0.167 0.000 2.451 148 F HA 0.292 4.819 4.527 0.000 0.000 0.367 148 F C -1.476 174.345 175.800 0.034 0.000 1.100 148 F CA -2.530 55.377 58.000 -0.154 0.000 1.171 148 F CB 1.552 40.264 39.000 -0.481 0.000 1.405 148 F HN -0.160 nan 8.300 nan 0.000 0.482 149 P HA -0.134 nan 4.420 nan 0.000 0.220 149 P C 1.580 178.960 177.300 0.133 0.000 1.148 149 P CA 1.077 64.235 63.100 0.098 0.000 0.803 149 P CB 0.553 32.261 31.700 0.013 0.000 0.782 150 V N -0.513 119.478 119.914 0.128 0.000 2.307 150 V HA -0.192 3.929 4.120 0.000 0.000 0.245 150 V C 2.451 178.703 176.094 0.263 0.000 1.045 150 V CA 1.597 63.923 62.300 0.043 0.000 1.024 150 V CB -1.436 30.361 31.823 -0.043 0.000 0.651 150 V HN -0.038 nan 8.190 nan 0.000 0.449 151 F N 0.092 120.189 119.950 0.246 0.000 2.293 151 F HA -0.185 4.342 4.527 0.000 0.000 0.300 151 F C 2.204 178.179 175.800 0.291 0.000 1.086 151 F CA 1.509 59.694 58.000 0.308 0.000 1.375 151 F CB -0.115 39.132 39.000 0.412 0.000 1.045 151 F HN 0.139 nan 8.300 nan 0.000 0.516 152 C N 0.248 119.736 119.300 0.314 0.000 2.539 152 C HA 0.093 4.553 4.460 0.000 0.000 0.271 152 C C 1.159 176.323 174.990 0.290 0.000 1.412 152 C CA -0.347 58.823 59.018 0.253 0.000 1.729 152 C CB -2.010 25.938 27.740 0.346 0.000 1.739 152 C HN 0.124 nan 8.230 nan 0.000 0.570 153 R N 2.430 123.085 120.500 0.258 0.000 2.491 153 R HA 0.074 4.414 4.340 0.000 0.000 0.283 153 R C -0.052 176.388 176.300 0.234 0.000 1.072 153 R CA 0.345 56.599 56.100 0.258 0.000 1.048 153 R CB -0.179 30.285 30.300 0.272 0.000 0.983 153 R HN 0.438 nan 8.270 nan 0.000 0.450 154 N N 3.518 122.249 118.700 0.052 0.000 2.439 154 N HA 0.095 4.835 4.740 0.000 0.000 0.243 154 N C -0.645 174.775 175.510 -0.150 0.000 1.088 154 N CA -0.377 52.434 53.050 -0.398 0.000 0.940 154 N CB 0.390 38.487 38.487 -0.650 0.000 1.180 154 N HN 0.358 nan 8.380 nan 0.000 0.505 155 R N 1.943 122.387 120.500 -0.093 0.000 2.560 155 R HA 0.234 4.574 4.340 0.000 0.000 0.270 155 R C -0.633 175.669 176.300 0.005 0.000 1.074 155 R CA -0.291 55.805 56.100 -0.006 0.000 1.140 155 R CB 1.114 31.375 30.300 -0.064 0.000 1.073 155 R HN 0.419 nan 8.270 nan 0.000 0.527 156 F N 1.229 121.120 119.950 -0.098 0.000 2.443 156 F HA 0.115 4.642 4.527 0.000 0.000 0.335 156 F C 0.144 175.889 175.800 -0.091 0.000 1.104 156 F CA -0.320 57.621 58.000 -0.099 0.000 1.013 156 F CB 1.109 40.061 39.000 -0.080 0.000 1.136 156 F HN 0.695 nan 8.300 nan 0.000 0.470 157 D N 3.334 123.215 120.400 -0.866 0.000 2.723 157 D HA -0.175 4.465 4.640 0.000 0.000 0.236 157 D C -0.334 175.784 176.300 -0.303 0.000 1.138 157 D CA 1.051 54.672 54.000 -0.632 0.000 0.676 157 D CB -0.782 39.668 40.800 -0.584 0.000 1.069 157 D HN 0.248 nan 8.370 nan 0.000 0.430 158 V N -0.447 119.319 119.914 -0.246 0.000 3.430 158 V HA 0.118 4.239 4.120 0.000 0.000 0.211 158 V C 2.125 178.130 176.094 -0.149 0.000 1.173 158 V CA 0.759 62.954 62.300 -0.174 0.000 1.310 158 V CB -0.367 31.359 31.823 -0.163 0.000 1.361 158 V HN 0.141 nan 8.190 nan 0.000 0.512 159 E N 0.465 120.586 120.200 -0.131 0.000 2.152 159 E HA -0.009 4.341 4.350 0.000 0.000 0.192 159 E C 0.562 177.097 176.600 -0.108 0.000 0.983 159 E CA 0.670 57.010 56.400 -0.099 0.000 0.818 159 E CB 0.180 29.842 29.700 -0.063 0.000 0.758 159 E HN 0.360 nan 8.360 nan 0.000 0.467 160 R N 1.177 121.588 120.500 -0.148 0.000 2.532 160 R HA 0.258 4.599 4.340 0.000 0.000 0.297 160 R C -2.686 173.479 176.300 -0.226 0.000 0.984 160 R CA -2.246 53.761 56.100 -0.155 0.000 0.884 160 R CB 1.755 31.976 30.300 -0.133 0.000 1.182 160 R HN -0.077 nan 8.270 nan 0.000 0.442 161 P HA -0.035 nan 4.420 nan 0.000 0.267 161 P C 0.552 177.685 177.300 -0.278 0.000 1.209 161 P CA 0.666 63.635 63.100 -0.220 0.000 0.763 161 P CB 0.719 32.333 31.700 -0.143 0.000 0.816 162 G N 2.422 110.963 108.800 -0.432 0.000 2.203 162 G HA2 -0.258 3.703 3.960 0.000 0.000 0.263 162 G HA3 -0.258 3.703 3.960 0.000 0.000 0.263 162 G C -0.113 174.503 174.900 -0.473 0.000 1.012 162 G CA 0.175 44.998 45.100 -0.463 0.000 0.749 162 G HN 0.650 nan 8.290 nan 0.000 0.512 163 Q N -1.656 117.754 119.800 -0.651 0.000 2.511 163 Q HA 0.676 5.017 4.340 0.000 0.000 0.289 163 Q C 0.197 176.057 176.000 -0.232 0.000 1.021 163 Q CA -1.151 54.513 55.803 -0.232 0.000 0.785 163 Q CB 1.561 30.216 28.738 -0.138 0.000 1.472 163 Q HN 0.202 nan 8.270 nan 0.000 0.411 164 L N 1.407 122.657 121.223 0.044 0.000 2.467 164 L HA -0.016 4.325 4.340 0.000 0.000 0.270 164 L C 0.785 177.555 176.870 -0.166 0.000 1.205 164 L CA -0.048 54.769 54.840 -0.038 0.000 0.828 164 L CB 0.311 42.326 42.059 -0.075 0.000 1.101 164 L HN 0.719 nan 8.230 nan 0.000 0.479 165 D N 0.913 121.162 120.400 -0.251 0.000 2.149 165 D HA -0.113 4.527 4.640 0.000 0.000 0.198 165 D C -0.103 176.170 176.300 -0.044 0.000 0.990 165 D CA 1.706 55.603 54.000 -0.173 0.000 0.839 165 D CB 0.034 40.748 40.800 -0.143 0.000 0.948 165 D HN 0.327 nan 8.370 nan 0.000 0.460 166 F N -2.538 117.414 119.950 0.003 0.000 2.711 166 F HA 0.437 4.964 4.527 0.000 0.000 0.313 166 F C -0.002 175.847 175.800 0.083 0.000 1.141 166 F CA -1.110 56.903 58.000 0.023 0.000 0.941 166 F CB 0.848 39.844 39.000 -0.007 0.000 1.349 166 F HN -0.426 nan 8.300 nan 0.000 0.464 167 D N 0.392 121.060 120.400 0.446 0.000 2.423 167 D HA 0.211 4.852 4.640 0.000 0.000 0.212 167 D C -0.496 176.199 176.300 0.657 0.000 1.060 167 D CA 0.827 55.087 54.000 0.434 0.000 0.872 167 D CB 1.555 42.533 40.800 0.297 0.000 1.012 167 D HN 0.372 nan 8.370 nan 0.000 0.503 168 L N 0.916 122.493 121.223 0.589 0.000 2.505 168 L HA 0.345 4.685 4.340 0.000 0.000 0.266 168 L C -1.465 175.467 176.870 0.104 0.000 0.954 168 L CA -0.454 54.630 54.840 0.407 0.000 0.852 168 L CB 2.467 44.709 42.059 0.304 0.000 1.282 168 L HN -0.279 nan 8.230 nan 0.000 0.403 169 Q N 3.988 123.801 119.800 0.022 0.000 2.309 169 Q HA 0.788 5.129 4.340 0.000 0.000 0.264 169 Q C -1.845 173.994 176.000 -0.268 0.000 1.008 169 Q CA -0.695 54.913 55.803 -0.326 0.000 0.853 169 Q CB 1.753 30.335 28.738 -0.261 0.000 1.314 169 Q HN 0.787 nan 8.270 nan 0.000 0.448 170 L N 3.180 124.118 121.223 -0.476 0.000 2.354 170 L HA 0.638 4.978 4.340 0.000 0.000 0.269 170 L C -1.156 175.365 176.870 -0.582 0.000 1.005 170 L CA -0.868 53.795 54.840 -0.294 0.000 0.819 170 L CB 1.527 43.512 42.059 -0.124 0.000 1.311 170 L HN 0.627 nan 8.230 nan 0.000 0.423 171 F N 1.401 121.393 119.950 0.070 0.000 2.539 171 F HA 0.538 5.065 4.527 0.000 0.000 0.318 171 F C -0.036 175.928 175.800 0.272 0.000 1.135 171 F CA -1.010 57.093 58.000 0.172 0.000 0.915 171 F CB 2.182 41.269 39.000 0.145 0.000 1.176 171 F HN 0.120 nan 8.300 nan 0.000 0.440 172 V N 0.726 120.894 119.914 0.423 0.000 2.483 172 V HA 1.011 5.132 4.120 0.000 0.000 0.295 172 V C -0.534 175.766 176.094 0.343 0.000 1.035 172 V CA -0.652 61.853 62.300 0.341 0.000 0.896 172 V CB 1.090 33.061 31.823 0.247 0.000 0.986 172 V HN 1.021 nan 8.190 nan 0.000 0.447 173 A N 3.524 126.473 122.820 0.215 0.000 2.572 173 A HA 0.836 5.157 4.320 0.000 0.000 0.295 173 A C -0.936 176.597 177.584 -0.085 0.000 1.072 173 A CA -0.895 51.192 52.037 0.084 0.000 0.691 173 A CB 1.675 20.665 19.000 -0.016 0.000 1.291 173 A HN 0.915 nan 8.150 nan 0.000 0.404 174 N N 1.460 120.060 118.700 -0.166 0.000 2.851 174 N HA 0.263 5.003 4.740 0.000 0.000 0.248 174 N C -1.416 174.063 175.510 -0.052 0.000 1.221 174 N CA -0.136 52.755 53.050 -0.265 0.000 0.847 174 N CB 0.943 39.249 38.487 -0.301 0.000 1.150 174 N HN 0.637 nan 8.380 nan 0.000 0.507 175 W N 3.785 124.954 121.300 -0.219 0.000 2.294 175 W HA 0.420 5.081 4.660 0.000 0.000 0.314 175 W C -2.838 173.629 176.519 -0.087 0.000 1.044 175 W CA -2.188 55.001 57.345 -0.260 0.000 1.284 175 W CB 1.060 30.162 29.460 -0.598 0.000 1.231 175 W HN 0.279 nan 8.180 nan 0.000 0.419 176 P HA -0.017 nan 4.420 nan 0.000 0.271 176 P C 1.009 178.304 177.300 -0.009 0.000 1.218 176 P CA 0.568 63.516 63.100 -0.253 0.000 0.780 176 P CB 0.882 32.420 31.700 -0.270 0.000 0.901 177 S N 1.869 117.536 115.700 -0.056 0.000 2.419 177 S HA -0.183 4.287 4.470 0.000 0.000 0.233 177 S C 1.895 176.568 174.600 0.122 0.000 1.016 177 S CA 0.982 59.241 58.200 0.097 0.000 0.974 177 S CB -1.361 61.983 63.200 0.240 0.000 0.786 177 S HN 0.466 nan 8.310 nan 0.000 0.492 178 A N 2.194 125.059 122.820 0.074 0.000 2.032 178 A HA -0.048 4.272 4.320 0.000 0.000 0.221 178 A C 2.167 179.821 177.584 0.116 0.000 1.165 178 A CA 1.296 53.376 52.037 0.071 0.000 0.645 178 A CB -0.398 18.623 19.000 0.035 0.000 0.807 178 A HN 0.628 nan 8.150 nan 0.000 0.453 179 R N -1.449 119.160 120.500 0.181 0.000 2.613 179 R HA 0.389 4.730 4.340 0.000 0.000 0.361 179 R C 1.539 178.152 176.300 0.521 0.000 1.072 179 R CA 0.442 56.730 56.100 0.315 0.000 1.089 179 R CB 0.189 30.622 30.300 0.222 0.000 1.343 179 R HN 0.399 nan 8.270 nan 0.000 0.571 180 A N 0.606 123.633 122.820 0.345 0.000 1.978 180 A HA -0.246 4.074 4.320 0.000 0.000 0.220 180 A C 1.786 179.511 177.584 0.234 0.000 1.170 180 A CA 1.146 53.334 52.037 0.252 0.000 0.636 180 A CB -0.456 18.651 19.000 0.179 0.000 0.810 180 A HN 0.508 nan 8.150 nan 0.000 0.448 181 Y N 0.718 121.097 120.300 0.132 0.000 2.165 181 Y HA -0.167 4.383 4.550 0.000 0.000 0.286 181 Y C 2.590 178.525 175.900 0.059 0.000 1.155 181 Y CA 1.394 59.539 58.100 0.075 0.000 1.164 181 Y CB -0.499 37.997 38.460 0.061 0.000 0.978 181 Y HN 0.313 nan 8.280 nan 0.000 0.513 182 A N 1.048 123.971 122.820 0.172 0.000 1.902 182 A HA -0.220 4.100 4.320 0.000 0.000 0.217 182 A C 2.291 179.786 177.584 -0.147 0.000 1.181 182 A CA 1.411 53.498 52.037 0.082 0.000 0.623 182 A CB -1.720 17.506 19.000 0.378 0.000 0.818 182 A HN 0.869 nan 8.150 nan 0.000 0.443 183 W N 1.212 122.174 121.300 -0.563 0.000 2.315 183 W HA -0.250 4.410 4.660 0.000 0.000 0.323 183 W C 1.820 177.938 176.519 -0.669 0.000 1.233 183 W CA 2.287 58.930 57.345 -1.170 0.000 1.267 183 W CB -0.375 28.198 29.460 -1.478 0.000 1.160 183 W HN 0.332 nan 8.180 nan 0.000 0.474 184 K N -0.336 119.824 120.400 -0.400 0.000 2.063 184 K HA -0.157 4.163 4.320 0.000 0.000 0.208 184 K C 2.048 178.364 176.600 -0.474 0.000 1.048 184 K CA 2.358 58.389 56.287 -0.426 0.000 0.928 184 K CB -0.668 31.719 32.500 -0.189 0.000 0.713 184 K HN 0.066 nan 8.250 nan 0.000 0.442 185 T N 1.808 116.060 114.554 -0.504 0.000 2.737 185 T HA -0.051 4.299 4.350 0.000 0.000 0.265 185 T C 1.865 176.332 174.700 -0.388 0.000 1.038 185 T CA 0.964 62.782 62.100 -0.469 0.000 1.144 185 T CB -0.158 68.340 68.868 -0.616 0.000 0.866 185 T HN 0.089 nan 8.240 nan 0.000 0.434 186 L N 0.500 121.471 121.223 -0.420 0.000 2.083 186 L HA -0.027 4.313 4.340 0.000 0.000 0.209 186 L C 2.464 179.062 176.870 -0.454 0.000 1.083 186 L CA 0.972 55.579 54.840 -0.389 0.000 0.752 186 L CB -0.610 41.223 42.059 -0.377 0.000 0.899 186 L HN 0.254 nan 8.230 nan 0.000 0.433 187 L N -0.589 120.259 121.223 -0.626 0.000 2.046 187 L HA -0.218 4.122 4.340 0.000 0.000 0.208 187 L C 2.837 179.509 176.870 -0.330 0.000 1.077 187 L CA 1.373 55.863 54.840 -0.583 0.000 0.747 187 L CB -0.442 41.156 42.059 -0.769 0.000 0.896 187 L HN 0.208 nan 8.230 nan 0.000 0.432 188 R N -0.169 120.141 120.500 -0.316 0.000 2.081 188 R HA -0.114 4.226 4.340 0.000 0.000 0.235 188 R C 2.456 178.656 176.300 -0.167 0.000 1.131 188 R CA 1.317 57.285 56.100 -0.220 0.000 0.960 188 R CB -0.547 29.623 30.300 -0.216 0.000 0.856 188 R HN 0.341 nan 8.270 nan 0.000 0.436 189 A N 1.252 123.967 122.820 -0.175 0.000 1.902 189 A HA -0.155 4.166 4.320 0.000 0.000 0.217 189 A C 1.988 179.531 177.584 -0.067 0.000 1.181 189 A CA 1.196 53.163 52.037 -0.117 0.000 0.623 189 A CB -0.288 18.637 19.000 -0.125 0.000 0.818 189 A HN 0.098 nan 8.150 nan 0.000 0.443 190 R N -0.330 120.126 120.500 -0.074 0.000 2.081 190 R HA -0.074 4.266 4.340 0.000 0.000 0.235 190 R C 2.444 178.788 176.300 0.073 0.000 1.131 190 R CA 1.450 57.568 56.100 0.030 0.000 0.960 190 R CB -1.243 29.107 30.300 0.083 0.000 0.856 190 R HN 0.533 nan 8.270 nan 0.000 0.436 191 A N 1.191 124.025 122.820 0.024 0.000 1.902 191 A HA -0.124 4.196 4.320 0.000 0.000 0.217 191 A C 2.352 179.949 177.584 0.021 0.000 1.181 191 A CA 1.227 53.282 52.037 0.031 0.000 0.623 191 A CB -0.507 18.464 19.000 -0.048 0.000 0.818 191 A HN 0.186 nan 8.150 nan 0.000 0.443 192 I N 0.261 120.820 120.570 -0.019 0.000 2.113 192 I HA -0.296 3.874 4.170 0.000 0.000 0.238 192 I C 2.716 178.870 176.117 0.061 0.000 1.070 192 I CA 1.934 63.230 61.300 -0.006 0.000 1.332 192 I CB -0.463 37.509 38.000 -0.047 0.000 1.044 192 I HN 0.646 nan 8.210 nan 0.000 0.402 193 E N 0.493 120.725 120.200 0.053 0.000 2.208 193 E HA -0.181 4.169 4.350 0.000 0.000 0.193 193 E C 1.177 177.831 176.600 0.091 0.000 0.988 193 E CA 1.073 57.517 56.400 0.073 0.000 0.828 193 E CB -0.292 29.438 29.700 0.050 0.000 0.763 193 E HN 0.449 nan 8.360 nan 0.000 0.478 194 N N 0.581 119.344 118.700 0.105 0.000 2.336 194 N HA 0.107 4.847 4.740 0.000 0.000 0.189 194 N C -0.173 175.394 175.510 0.095 0.000 1.113 194 N CA 0.106 53.215 53.050 0.098 0.000 0.858 194 N CB 0.321 38.918 38.487 0.183 0.000 0.970 194 N HN 0.107 nan 8.380 nan 0.000 0.471 195 L N -0.270 121.038 121.223 0.141 0.000 3.762 195 L HA -0.275 4.065 4.340 0.000 0.000 0.460 195 L C -0.068 176.912 176.870 0.182 0.000 1.255 195 L CA 0.219 55.179 54.840 0.202 0.000 0.783 195 L CB -2.380 39.782 42.059 0.171 0.000 1.600 195 L HN 0.360 nan 8.230 nan 0.000 0.862 196 C N -3.832 115.582 119.300 0.191 0.000 3.291 196 C HA 0.758 5.218 4.460 0.000 0.000 0.316 196 C C 0.279 175.393 174.990 0.207 0.000 1.391 196 C CA -1.769 57.408 59.018 0.266 0.000 1.394 196 C CB 0.939 28.902 27.740 0.371 0.000 1.744 196 C HN 0.127 nan 8.230 nan 0.000 0.461 197 F N 0.868 121.019 119.950 0.335 0.000 2.450 197 F HA 0.567 5.094 4.527 0.000 0.000 0.339 197 F C 0.645 176.539 175.800 0.156 0.000 1.146 197 F CA 0.181 58.311 58.000 0.217 0.000 1.267 197 F CB 1.036 40.170 39.000 0.222 0.000 1.178 197 F HN 0.482 nan 8.300 nan 0.000 0.585 198 V N 2.018 122.096 119.914 0.274 0.000 2.588 198 V HA 0.767 4.887 4.120 0.000 0.000 0.304 198 V C -0.548 175.625 176.094 0.132 0.000 1.042 198 V CA -0.889 61.519 62.300 0.179 0.000 0.877 198 V CB 1.607 33.507 31.823 0.128 0.000 0.996 198 V HN 0.891 nan 8.190 nan 0.000 0.425 199 A N 3.645 126.527 122.820 0.103 0.000 2.355 199 A HA 1.017 5.338 4.320 0.000 0.000 0.317 199 A C -0.377 177.278 177.584 0.118 0.000 1.094 199 A CA -0.243 51.842 52.037 0.079 0.000 0.764 199 A CB 1.732 20.758 19.000 0.044 0.000 1.230 199 A HN 1.567 nan 8.150 nan 0.000 0.448 200 A N 1.407 124.308 122.820 0.134 0.000 2.488 200 A HA 0.700 5.021 4.320 0.000 0.000 0.298 200 A C -1.351 176.427 177.584 0.324 0.000 1.044 200 A CA -0.411 51.775 52.037 0.249 0.000 0.693 200 A CB 1.497 20.533 19.000 0.061 0.000 1.272 200 A HN 1.306 nan 8.150 nan 0.000 0.402 201 V N 2.404 122.542 119.914 0.373 0.000 2.588 201 V HA 0.573 4.694 4.120 0.000 0.000 0.304 201 V C -0.571 175.662 176.094 0.232 0.000 1.042 201 V CA -0.680 61.781 62.300 0.268 0.000 0.877 201 V CB 1.970 33.885 31.823 0.152 0.000 0.996 201 V HN 0.939 nan 8.190 nan 0.000 0.425 202 N N 2.948 121.707 118.700 0.098 0.000 2.240 202 N HA 0.552 5.293 4.740 0.000 0.000 0.302 202 N C -0.293 175.185 175.510 -0.054 0.000 1.106 202 N CA -0.903 52.066 53.050 -0.134 0.000 0.778 202 N CB 2.138 40.334 38.487 -0.485 0.000 1.431 202 N HN 0.766 nan 8.380 nan 0.000 0.479 203 R N 0.307 120.745 120.500 -0.104 0.000 2.738 203 R HA 0.619 4.959 4.340 0.000 0.000 0.275 203 R C 0.030 176.314 176.300 -0.028 0.000 1.121 203 R CA -0.642 55.427 56.100 -0.052 0.000 1.207 203 R CB 0.045 30.252 30.300 -0.155 0.000 1.141 203 R HN 0.259 nan 8.270 nan 0.000 0.571 204 V N -3.720 116.212 119.914 0.030 0.000 3.164 204 V HA 0.898 5.018 4.120 0.000 0.000 0.313 204 V C 0.542 176.677 176.094 0.068 0.000 1.188 204 V CA -0.254 62.075 62.300 0.047 0.000 1.058 204 V CB 0.651 32.509 31.823 0.059 0.000 1.110 204 V HN 1.294 nan 8.190 nan 0.000 0.453 205 G N -0.453 108.378 108.800 0.051 0.000 2.660 205 G HA2 0.085 4.045 3.960 0.000 0.000 0.215 205 G HA3 0.085 4.045 3.960 0.000 0.000 0.215 205 G C -0.873 174.122 174.900 0.158 0.000 1.345 205 G CA -0.212 44.946 45.100 0.098 0.000 0.877 205 G HN 1.731 nan 8.290 nan 0.000 0.549 206 V N 1.948 121.951 119.914 0.147 0.000 2.604 206 V HA 0.646 4.766 4.120 0.000 0.000 0.305 206 V C 0.026 176.167 176.094 0.079 0.000 1.043 206 V CA 0.242 62.621 62.300 0.133 0.000 0.888 206 V CB 1.732 33.598 31.823 0.071 0.000 0.995 206 V HN 1.245 nan 8.190 nan 0.000 0.429 207 D N 2.765 123.204 120.400 0.065 0.000 2.569 207 D HA 0.377 5.017 4.640 0.000 0.000 0.266 207 D C 1.264 177.162 176.300 -0.669 0.000 1.164 207 D CA 0.005 53.904 54.000 -0.168 0.000 1.071 207 D CB 1.352 42.208 40.800 0.092 0.000 1.183 207 D HN 0.511 nan 8.370 nan 0.000 0.613 208 G N -1.016 106.710 108.800 -1.790 0.000 2.559 208 G HA2 -0.187 3.773 3.960 0.000 0.000 0.216 208 G HA3 -0.187 3.773 3.960 0.000 0.000 0.216 208 G C 0.831 175.161 174.900 -0.950 0.000 1.126 208 G CA 0.053 44.000 45.100 -1.922 0.000 0.778 208 G HN 0.454 nan 8.290 nan 0.000 0.543 209 N N 0.411 118.692 118.700 -0.699 0.000 2.268 209 N HA 0.080 4.820 4.740 0.000 0.000 0.204 209 N C 0.699 176.119 175.510 -0.151 0.000 1.124 209 N CA 0.097 53.007 53.050 -0.233 0.000 0.838 209 N CB 0.324 38.803 38.487 -0.013 0.000 0.994 209 N HN 0.431 nan 8.380 nan 0.000 0.489 210 Q N -0.857 118.821 119.800 -0.204 0.000 2.416 210 Q HA -0.173 4.167 4.340 0.000 0.000 0.235 210 Q C -0.578 175.374 176.000 -0.079 0.000 0.773 210 Q CA 0.644 56.374 55.803 -0.122 0.000 1.286 210 Q CB -1.657 27.029 28.738 -0.087 0.000 1.556 210 Q HN 0.391 nan 8.270 nan 0.000 0.650 211 L N 0.958 122.132 121.223 -0.082 0.000 2.371 211 L HA 0.418 4.759 4.340 0.000 0.000 0.272 211 L C 0.405 177.130 176.870 -0.242 0.000 1.124 211 L CA -0.487 54.254 54.840 -0.165 0.000 0.816 211 L CB 0.495 42.434 42.059 -0.201 0.000 1.129 211 L HN 0.125 nan 8.230 nan 0.000 0.448 212 H N 2.005 120.843 119.070 -0.387 0.000 2.479 212 H HA 0.469 5.025 4.556 0.000 0.000 0.335 212 H C -1.616 173.396 175.328 -0.526 0.000 1.142 212 H CA -0.419 55.457 56.048 -0.288 0.000 1.234 212 H CB 1.053 30.737 29.762 -0.130 0.000 1.503 212 H HN 0.328 nan 8.280 nan 0.000 0.510 213 Y N 2.386 122.226 120.300 -0.766 0.000 2.391 213 Y HA 0.465 5.015 4.550 0.000 0.000 0.341 213 Y C 0.435 175.981 175.900 -0.590 0.000 0.965 213 Y CA -0.476 57.335 58.100 -0.481 0.000 1.067 213 Y CB 2.366 40.684 38.460 -0.238 0.000 1.199 213 Y HN 0.842 nan 8.280 nan 0.000 0.450 214 A N 1.999 124.728 122.820 -0.153 0.000 2.308 214 A HA 0.504 4.824 4.320 0.000 0.000 0.217 214 A C 1.643 179.236 177.584 0.015 0.000 1.216 214 A CA 0.702 52.729 52.037 -0.016 0.000 0.864 214 A CB -0.761 18.296 19.000 0.096 0.000 0.902 214 A HN 1.284 nan 8.150 nan 0.000 0.499 215 G N 0.375 109.165 108.800 -0.016 0.000 2.720 215 G HA2 -0.363 3.597 3.960 0.000 0.000 0.293 215 G HA3 -0.363 3.597 3.960 0.000 0.000 0.293 215 G C 0.207 175.116 174.900 0.016 0.000 1.256 215 G CA 0.471 45.571 45.100 -0.000 0.000 0.974 215 G HN 0.799 nan 8.290 nan 0.000 0.551 216 D N 0.272 120.741 120.400 0.115 0.000 2.907 216 D HA -0.134 4.506 4.640 0.000 0.000 0.226 216 D C 0.569 177.093 176.300 0.373 0.000 1.141 216 D CA 1.398 55.536 54.000 0.230 0.000 0.779 216 D CB -1.631 39.356 40.800 0.313 0.000 1.095 216 D HN 0.776 nan 8.370 nan 0.000 0.430 217 S N -0.181 115.669 115.700 0.248 0.000 2.572 217 S HA 0.587 5.057 4.470 0.000 0.000 0.279 217 S C 0.553 175.247 174.600 0.156 0.000 1.341 217 S CA 0.313 58.664 58.200 0.252 0.000 1.043 217 S CB 1.855 65.157 63.200 0.170 0.000 0.887 217 S HN 0.565 nan 8.310 nan 0.000 0.516 218 A N 2.081 124.971 122.820 0.117 0.000 2.612 218 A HA 0.660 4.980 4.320 0.000 0.000 0.293 218 A C -1.428 176.177 177.584 0.034 0.000 1.075 218 A CA -0.636 51.428 52.037 0.046 0.000 0.680 218 A CB 1.094 20.090 19.000 -0.008 0.000 1.279 218 A HN 0.564 nan 8.150 nan 0.000 0.411 219 V N 1.743 121.672 119.914 0.025 0.000 2.417 219 V HA 0.499 4.619 4.120 0.000 0.000 0.291 219 V C -0.550 175.570 176.094 0.043 0.000 1.024 219 V CA -0.124 62.202 62.300 0.043 0.000 0.861 219 V CB 1.154 32.995 31.823 0.030 0.000 0.985 219 V HN 0.642 nan 8.190 nan 0.000 0.436 220 I N 4.849 125.454 120.570 0.058 0.000 2.406 220 I HA 0.381 4.551 4.170 0.000 0.000 0.290 220 I C -0.048 176.059 176.117 -0.018 0.000 0.999 220 I CA -0.621 60.667 61.300 -0.019 0.000 1.124 220 I CB 1.899 39.849 38.000 -0.082 0.000 1.289 220 I HN 0.743 nan 8.210 nan 0.000 0.441 221 D N 5.101 125.371 120.400 -0.217 0.000 2.414 221 D HA 0.007 4.647 4.640 0.000 0.000 0.251 221 D C 0.810 176.629 176.300 -0.801 0.000 1.252 221 D CA -0.279 53.298 54.000 -0.706 0.000 0.999 221 D CB 0.368 40.623 40.800 -0.908 0.000 1.093 221 D HN 0.470 nan 8.370 nan 0.000 0.515 222 F N -2.249 117.265 119.950 -0.726 0.000 2.641 222 F HA 0.175 4.702 4.527 0.000 0.000 0.298 222 F C 1.350 176.831 175.800 -0.532 0.000 1.146 222 F CA 0.037 57.700 58.000 -0.562 0.000 1.464 222 F CB -0.707 37.918 39.000 -0.626 0.000 1.101 222 F HN 0.092 nan 8.300 nan 0.000 0.585 223 L N 0.606 121.436 121.223 -0.654 0.000 2.628 223 L HA 0.418 4.758 4.340 0.000 0.000 0.229 223 L C 1.686 178.387 176.870 -0.283 0.000 1.137 223 L CA 0.421 55.025 54.840 -0.393 0.000 0.909 223 L CB -0.289 41.545 42.059 -0.375 0.000 1.137 223 L HN 0.457 nan 8.230 nan 0.000 0.470 224 G N 0.096 108.727 108.800 -0.282 0.000 2.148 224 G HA2 -0.306 3.655 3.960 0.000 0.000 0.254 224 G HA3 -0.306 3.655 3.960 0.000 0.000 0.254 224 G C 0.123 174.902 174.900 -0.201 0.000 0.981 224 G CA -0.063 44.912 45.100 -0.208 0.000 0.670 224 G HN 0.345 nan 8.290 nan 0.000 0.528 225 Q N 0.949 120.606 119.800 -0.238 0.000 2.290 225 Q HA 0.538 4.878 4.340 0.000 0.000 0.259 225 Q C -2.191 173.714 176.000 -0.159 0.000 0.941 225 Q CA -2.267 53.424 55.803 -0.187 0.000 0.912 225 Q CB 1.814 30.433 28.738 -0.198 0.000 1.244 225 Q HN 0.256 nan 8.270 nan 0.000 0.441 226 P HA -0.018 nan 4.420 nan 0.000 0.271 226 P C -0.504 176.763 177.300 -0.053 0.000 1.226 226 P CA 0.167 63.222 63.100 -0.075 0.000 0.765 226 P CB 1.213 32.877 31.700 -0.060 0.000 0.835 227 Q N 3.434 123.218 119.800 -0.027 0.000 2.137 227 Q HA 0.016 4.356 4.340 0.000 0.000 0.198 227 Q C 0.447 176.446 176.000 -0.002 0.000 0.960 227 Q CA 0.991 56.790 55.803 -0.006 0.000 0.847 227 Q CB 0.292 29.052 28.738 0.036 0.000 0.915 227 Q HN 0.441 nan 8.270 nan 0.000 0.448 228 V N -1.975 117.941 119.914 0.002 0.000 2.888 228 V HA 0.676 4.797 4.120 0.000 0.000 0.309 228 V C -1.371 174.730 176.094 0.011 0.000 1.114 228 V CA -0.982 61.321 62.300 0.006 0.000 0.940 228 V CB 1.851 33.679 31.823 0.008 0.000 1.021 228 V HN 0.205 nan 8.190 nan 0.000 0.426 229 E N 3.333 123.544 120.200 0.018 0.000 2.321 229 E HA 0.749 5.099 4.350 0.000 0.000 0.278 229 E C -1.464 175.161 176.600 0.042 0.000 0.902 229 E CA -0.866 55.553 56.400 0.031 0.000 0.758 229 E CB 2.507 32.219 29.700 0.020 0.000 1.213 229 E HN 1.033 nan 8.360 nan 0.000 0.426 230 I N 0.052 120.658 120.570 0.060 0.000 2.828 230 I HA 0.725 4.895 4.170 0.000 0.000 0.302 230 I C -0.948 175.214 176.117 0.074 0.000 1.101 230 I CA -1.020 60.317 61.300 0.060 0.000 1.031 230 I CB 2.212 40.246 38.000 0.057 0.000 1.231 230 I HN 0.413 nan 8.210 nan 0.000 0.427 231 R N 2.876 123.417 120.500 0.068 0.000 2.707 231 R HA 0.445 4.785 4.340 0.000 0.000 0.272 231 R C -0.604 175.740 176.300 0.073 0.000 1.011 231 R CA -0.605 55.539 56.100 0.074 0.000 0.893 231 R CB 2.204 32.549 30.300 0.075 0.000 1.233 231 R HN 0.988 nan 8.270 nan 0.000 0.464 232 E N -0.745 119.503 120.200 0.079 0.000 4.795 232 E HA -0.262 4.088 4.350 0.000 0.000 0.162 232 E C -0.343 176.310 176.600 0.088 0.000 1.142 232 E CA 1.366 57.824 56.400 0.096 0.000 2.419 232 E CB -0.915 28.847 29.700 0.103 0.000 1.740 232 E HN 0.480 nan 8.360 nan 0.000 0.493 233 Q N 1.291 121.137 119.800 0.076 0.000 2.215 233 Q HA 0.341 4.681 4.340 0.000 0.000 0.256 233 Q C -0.200 175.845 176.000 0.075 0.000 0.972 233 Q CA -0.248 55.599 55.803 0.072 0.000 0.889 233 Q CB 1.103 29.877 28.738 0.061 0.000 1.281 233 Q HN 0.295 nan 8.270 nan 0.000 0.456 234 E N 1.402 121.651 120.200 0.083 0.000 2.465 234 E HA -0.001 4.349 4.350 0.000 0.000 0.260 234 E C -0.906 175.733 176.600 0.065 0.000 0.980 234 E CA 0.325 56.781 56.400 0.093 0.000 0.927 234 E CB 0.496 30.270 29.700 0.122 0.000 0.934 234 E HN 0.380 nan 8.360 nan 0.000 0.459 235 Q N 2.854 122.688 119.800 0.057 0.000 2.438 235 Q HA 0.364 4.704 4.340 0.000 0.000 0.272 235 Q C -2.213 173.807 176.000 0.034 0.000 0.994 235 Q CA -0.673 55.155 55.803 0.041 0.000 0.887 235 Q CB 2.068 30.834 28.738 0.047 0.000 1.432 235 Q HN 0.351 nan 8.270 nan 0.000 0.392 236 V N 3.176 123.100 119.914 0.018 0.000 2.604 236 V HA 0.900 5.020 4.120 0.000 0.000 0.305 236 V C -0.944 175.155 176.094 0.009 0.000 1.043 236 V CA -0.746 61.560 62.300 0.011 0.000 0.888 236 V CB 1.772 33.591 31.823 -0.005 0.000 0.995 236 V HN 0.629 nan 8.190 nan 0.000 0.429 237 V N 3.721 123.640 119.914 0.008 0.000 2.971 237 V HA 0.745 4.865 4.120 0.000 0.000 0.309 237 V C -0.531 175.559 176.094 -0.008 0.000 1.130 237 V CA 0.034 62.336 62.300 0.002 0.000 0.964 237 V CB 2.977 34.805 31.823 0.009 0.000 1.029 237 V HN 0.970 nan 8.190 nan 0.000 0.427 238 T N 4.022 118.566 114.554 -0.015 0.000 2.824 238 T HA 0.647 4.997 4.350 0.000 0.000 0.282 238 T C -0.611 174.071 174.700 -0.030 0.000 0.993 238 T CA -0.290 61.794 62.100 -0.027 0.000 0.967 238 T CB 1.484 70.334 68.868 -0.030 0.000 0.960 238 T HN 0.885 nan 8.240 nan 0.000 0.441 239 T N 1.517 116.044 114.554 -0.045 0.000 2.896 239 T HA 0.643 4.993 4.350 0.000 0.000 0.297 239 T C -0.981 173.668 174.700 -0.085 0.000 1.108 239 T CA -0.418 61.652 62.100 -0.050 0.000 1.004 239 T CB 1.612 70.458 68.868 -0.038 0.000 1.159 239 T HN 0.520 nan 8.240 nan 0.000 0.499 240 T N 3.460 117.966 114.554 -0.079 0.000 2.797 240 T HA 0.615 4.965 4.350 0.000 0.000 0.279 240 T C -0.066 174.546 174.700 -0.146 0.000 0.991 240 T CA -0.543 61.490 62.100 -0.112 0.000 0.979 240 T CB 0.318 69.151 68.868 -0.057 0.000 0.943 240 T HN 0.632 nan 8.240 nan 0.000 0.444 241 I N -0.002 120.388 120.570 -0.301 0.000 2.437 241 I HA 0.726 4.896 4.170 0.000 0.000 0.298 241 I C 0.214 176.244 176.117 -0.145 0.000 0.984 241 I CA -0.725 60.290 61.300 -0.475 0.000 1.214 241 I CB 1.745 38.993 38.000 -1.253 0.000 1.365 241 I HN 0.475 nan 8.210 nan 0.000 0.469 242 S N 4.170 119.953 115.700 0.139 0.000 2.411 242 S HA 0.541 5.011 4.470 0.000 0.000 0.294 242 S C 1.070 175.984 174.600 0.523 0.000 1.115 242 S CA -0.060 58.353 58.200 0.355 0.000 1.071 242 S CB 1.100 64.511 63.200 0.351 0.000 0.967 242 S HN 0.878 nan 8.310 nan 0.000 0.488 243 A N 5.510 128.594 122.820 0.442 0.000 1.902 243 A HA 0.094 4.414 4.320 0.000 0.000 0.217 243 A C 2.342 179.978 177.584 0.087 0.000 1.181 243 A CA 1.758 53.873 52.037 0.129 0.000 0.623 243 A CB -1.218 17.747 19.000 -0.059 0.000 0.818 243 A HN 1.155 nan 8.150 nan 0.000 0.443 244 A N -0.145 122.750 122.820 0.124 0.000 1.902 244 A HA 0.170 4.490 4.320 0.000 0.000 0.217 244 A C 2.504 180.135 177.584 0.078 0.000 1.181 244 A CA 2.056 54.139 52.037 0.076 0.000 0.623 244 A CB -1.001 18.049 19.000 0.083 0.000 0.818 244 A HN 1.050 nan 8.150 nan 0.000 0.443 245 A N -0.305 122.618 122.820 0.173 0.000 1.902 245 A HA -0.052 4.269 4.320 0.000 0.000 0.217 245 A C 2.216 179.701 177.584 -0.164 0.000 1.181 245 A CA 1.472 53.610 52.037 0.168 0.000 0.623 245 A CB -0.609 18.664 19.000 0.455 0.000 0.818 245 A HN 0.642 nan 8.150 nan 0.000 0.443 246 L N -0.736 120.454 121.223 -0.055 0.000 2.017 246 L HA -0.140 4.200 4.340 0.000 0.000 0.208 246 L C 2.751 179.466 176.870 -0.258 0.000 1.073 246 L CA 1.627 56.275 54.840 -0.321 0.000 0.745 246 L CB -0.426 41.740 42.059 0.179 0.000 0.894 246 L HN 0.380 nan 8.230 nan 0.000 0.432 247 A N -0.249 122.494 122.820 -0.128 0.000 1.902 247 A HA -0.278 4.042 4.320 0.000 0.000 0.217 247 A C 2.079 179.596 177.584 -0.111 0.000 1.181 247 A CA 1.829 53.800 52.037 -0.110 0.000 0.623 247 A CB -0.598 18.351 19.000 -0.085 0.000 0.818 247 A HN 0.599 nan 8.150 nan 0.000 0.443 248 E N -0.411 119.729 120.200 -0.100 0.000 2.072 248 E HA -0.230 4.120 4.350 0.000 0.000 0.191 248 E C 1.919 178.463 176.600 -0.094 0.000 0.985 248 E CA 1.698 58.056 56.400 -0.071 0.000 0.801 248 E CB -0.580 29.107 29.700 -0.022 0.000 0.750 248 E HN 0.757 nan 8.360 nan 0.000 0.452 249 H N 0.329 119.214 119.070 -0.309 0.000 2.352 249 H HA -0.046 4.510 4.556 0.000 0.000 0.299 249 H C 1.954 177.189 175.328 -0.154 0.000 1.097 249 H CA 1.741 57.608 56.048 -0.302 0.000 1.311 249 H CB 0.154 29.457 29.762 -0.764 0.000 1.377 249 H HN 0.101 nan 8.280 nan 0.000 0.504 250 R N -0.039 120.316 120.500 -0.242 0.000 2.148 250 R HA -0.036 4.304 4.340 0.000 0.000 0.227 250 R C 2.502 178.690 176.300 -0.188 0.000 1.103 250 R CA 0.822 56.796 56.100 -0.210 0.000 0.983 250 R CB -0.015 30.215 30.300 -0.116 0.000 0.874 250 R HN 0.299 nan 8.270 nan 0.000 0.451 251 A N 0.919 123.650 122.820 -0.149 0.000 1.898 251 A HA -0.114 4.207 4.320 0.000 0.000 0.214 251 A C 2.084 179.596 177.584 -0.119 0.000 1.183 251 A CA 0.933 52.899 52.037 -0.119 0.000 0.622 251 A CB -0.286 18.665 19.000 -0.082 0.000 0.824 251 A HN 0.190 nan 8.150 nan 0.000 0.444 252 R N -2.328 118.109 120.500 -0.105 0.000 2.092 252 R HA 0.000 4.341 4.340 0.000 0.000 0.231 252 R C -0.247 176.033 176.300 -0.033 0.000 1.119 252 R CA 1.102 57.171 56.100 -0.052 0.000 0.970 252 R CB -0.124 30.174 30.300 -0.002 0.000 0.864 252 R HN 0.357 nan 8.270 nan 0.000 0.440 253 F N 2.406 122.165 119.950 -0.319 0.000 2.550 253 F HA 0.421 4.948 4.527 0.000 0.000 0.348 253 F C -2.145 173.470 175.800 -0.308 0.000 1.219 253 F CA -2.746 55.064 58.000 -0.317 0.000 1.203 253 F CB 1.789 40.542 39.000 -0.411 0.000 1.436 253 F HN -0.046 nan 8.300 nan 0.000 0.541 254 P HA 0.105 nan 4.420 nan 0.000 0.237 254 P C 0.615 177.664 177.300 -0.419 0.000 1.723 254 P CA 0.308 63.187 63.100 -0.368 0.000 0.882 254 P CB 0.372 31.884 31.700 -0.313 0.000 1.810 255 A N 1.806 124.378 122.820 -0.413 0.000 2.121 255 A HA -0.169 4.151 4.320 0.000 0.000 0.218 255 A C 2.079 179.526 177.584 -0.228 0.000 1.154 255 A CA 1.099 52.956 52.037 -0.300 0.000 0.679 255 A CB -1.011 17.924 19.000 -0.107 0.000 0.795 255 A HN 0.401 nan 8.150 nan 0.000 0.458 256 M N -1.065 118.374 119.600 -0.269 0.000 2.195 256 M HA -0.127 4.353 4.480 0.000 0.000 0.260 256 M C 1.530 177.477 176.300 -0.589 0.000 1.066 256 M CA 1.767 56.849 55.300 -0.363 0.000 1.089 256 M CB -0.828 31.525 32.600 -0.412 0.000 1.377 256 M HN 0.249 nan 8.290 nan 0.000 0.411 257 L N 0.105 120.976 121.223 -0.587 0.000 2.478 257 L HA -0.040 4.300 4.340 0.000 0.000 0.223 257 L C 1.155 177.870 176.870 -0.259 0.000 1.140 257 L CA 0.444 54.974 54.840 -0.517 0.000 0.842 257 L CB -0.510 41.305 42.059 -0.406 0.000 0.953 257 L HN 0.352 nan 8.230 nan 0.000 0.452 258 D N -0.102 120.175 120.400 -0.205 0.000 2.398 258 D HA 0.098 4.738 4.640 0.000 0.000 0.210 258 D C 1.144 177.412 176.300 -0.053 0.000 1.094 258 D CA 0.174 54.103 54.000 -0.117 0.000 0.839 258 D CB 0.474 41.198 40.800 -0.125 0.000 0.963 258 D HN 0.146 nan 8.370 nan 0.000 0.506 259 G N 0.911 109.688 108.800 -0.038 0.000 2.484 259 G HA2 0.047 4.007 3.960 0.000 0.000 0.235 259 G HA3 0.047 4.007 3.960 0.000 0.000 0.235 259 G C 0.013 174.958 174.900 0.075 0.000 1.282 259 G CA -0.217 44.905 45.100 0.037 0.000 0.857 259 G HN -0.069 nan 8.290 nan 0.000 0.571 260 D N 0.510 120.980 120.400 0.117 0.000 2.256 260 D HA 0.249 4.890 4.640 0.000 0.000 0.250 260 D C 0.249 176.691 176.300 0.237 0.000 1.093 260 D CA 0.099 54.186 54.000 0.144 0.000 0.882 260 D CB 1.530 42.406 40.800 0.128 0.000 1.185 260 D HN 0.185 nan 8.370 nan 0.000 0.437 261 S N 1.310 117.106 115.700 0.160 0.000 2.565 261 S HA 0.480 4.950 4.470 0.000 0.000 0.276 261 S C -0.105 174.628 174.600 0.221 0.000 1.326 261 S CA -0.433 57.831 58.200 0.105 0.000 1.045 261 S CB 0.160 63.380 63.200 0.033 0.000 0.918 261 S HN 0.424 nan 8.310 nan 0.000 0.505 262 F N -0.777 119.195 119.950 0.037 0.000 2.686 262 F HA 0.796 5.323 4.527 0.000 0.000 0.311 262 F C -1.545 174.283 175.800 0.047 0.000 1.128 262 F CA -1.319 56.708 58.000 0.045 0.000 0.946 262 F CB 0.954 39.988 39.000 0.056 0.000 1.336 262 F HN 0.230 nan 8.300 nan 0.000 0.457 263 V N 3.459 123.477 119.914 0.172 0.000 2.487 263 V HA 0.337 4.458 4.120 0.000 0.000 0.298 263 V C -0.497 175.746 176.094 0.249 0.000 1.028 263 V CA -0.775 61.575 62.300 0.084 0.000 0.860 263 V CB 1.657 33.512 31.823 0.053 0.000 0.991 263 V HN 0.653 nan 8.190 nan 0.000 0.427 264 L N 4.100 125.473 121.223 0.249 0.000 2.416 264 L HA 0.368 4.708 4.340 0.000 0.000 0.272 264 L C 1.152 178.127 176.870 0.176 0.000 1.161 264 L CA 0.914 55.921 54.840 0.278 0.000 0.845 264 L CB 0.762 43.006 42.059 0.308 0.000 1.119 264 L HN 0.818 nan 8.230 nan 0.000 0.464 265 G N 0.000 108.894 108.800 0.157 0.000 5.446 265 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 265 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 265 G CA 0.000 45.165 45.100 0.108 0.000 0.502 265 G HN 0.000 nan 8.290 nan 0.000 0.925