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 2wyz_1_F DATA FIRST_RESID 1 DATA SEQUENCE ATKAVCVLKG DGPVQGIINF EQKESNGPVK VWGSIKGVTE GLHGFHVHEF DATA SEQUENCE GDNTAGcTSA GPHFNPLSRK HGGPKDEERH VGDLGNVTAD KDGVADVSIE DATA SEQUENCE DSVISLSGDH XIIGRTLVVH EKADDLGKGG NEESTKTGNA GSRLAcGVIG DATA SEQUENCE IAQ 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.600 177.584 0.027 0.000 1.274 1 A CA 0.000 52.045 52.037 0.013 0.000 0.836 1 A CB 0.000 19.002 19.000 0.003 0.000 0.831 2 T N 0.826 115.404 114.554 0.039 0.000 3.051 2 T HA 0.203 4.380 4.350 -0.289 0.000 0.255 2 T C 0.574 175.322 174.700 0.080 0.000 1.085 2 T CA 1.191 63.325 62.100 0.057 0.000 1.109 2 T CB -0.117 68.784 68.868 0.055 0.000 0.921 2 T HN 0.568 nan 8.240 nan 0.000 0.488 3 K N 0.533 120.977 120.400 0.073 0.000 2.426 3 K HA 0.787 4.934 4.320 -0.289 0.000 0.251 3 K C -1.244 175.403 176.600 0.078 0.000 0.941 3 K CA -0.747 55.599 56.287 0.098 0.000 0.808 3 K CB 2.724 35.283 32.500 0.098 0.000 1.265 3 K HN 0.114 nan 8.250 nan 0.000 0.432 4 A N 1.132 124.026 122.820 0.123 0.000 2.593 4 A HA 0.850 4.996 4.320 -0.289 0.000 0.290 4 A C -1.711 176.002 177.584 0.214 0.000 1.126 4 A CA -0.737 51.360 52.037 0.099 0.000 0.695 4 A CB 2.070 21.038 19.000 -0.053 0.000 1.290 4 A HN 0.403 nan 8.150 nan 0.000 0.414 5 V N -0.904 119.107 119.914 0.162 0.000 3.120 5 V HA 0.691 4.637 4.120 -0.289 0.000 0.303 5 V C -1.554 174.621 176.094 0.134 0.000 1.238 5 V CA -0.236 62.141 62.300 0.128 0.000 1.008 5 V CB 1.833 33.661 31.823 0.009 0.000 1.064 5 V HN 1.779 nan 8.190 nan 0.000 0.434 6 C N 5.113 124.486 119.300 0.122 0.000 2.642 6 C HA 0.754 5.040 4.460 -0.289 0.000 0.344 6 C C -0.934 174.076 174.990 0.033 0.000 1.110 6 C CA -0.339 58.739 59.018 0.099 0.000 1.298 6 C CB 0.900 28.761 27.740 0.200 0.000 1.827 6 C HN 0.823 nan 8.230 nan 0.000 0.467 7 V N 7.422 127.344 119.914 0.013 0.000 2.364 7 V HA 0.373 4.320 4.120 -0.289 0.000 0.272 7 V C 0.069 176.164 176.094 0.002 0.000 1.036 7 V CA -0.186 62.113 62.300 -0.003 0.000 0.880 7 V CB 1.143 32.960 31.823 -0.009 0.000 0.991 7 V HN 0.728 nan 8.190 nan 0.000 0.460 8 L N 6.144 127.368 121.223 0.002 0.000 2.276 8 L HA 0.550 4.717 4.340 -0.289 0.000 0.286 8 L C 0.142 177.002 176.870 -0.017 0.000 1.061 8 L CA -0.162 54.677 54.840 -0.001 0.000 0.807 8 L CB 0.872 42.939 42.059 0.013 0.000 1.177 8 L HN 0.561 nan 8.230 nan 0.000 0.429 9 K N 2.144 122.530 120.400 -0.023 0.000 2.422 9 K HA 0.846 4.992 4.320 -0.289 0.000 0.251 9 K C -0.460 176.120 176.600 -0.033 0.000 0.933 9 K CA -0.740 55.531 56.287 -0.026 0.000 0.798 9 K CB 2.671 35.158 32.500 -0.021 0.000 1.238 9 K HN 0.732 nan 8.250 nan 0.000 0.428 10 G N 1.167 109.947 108.800 -0.033 0.000 2.576 10 G HA2 0.212 3.999 3.960 -0.289 0.000 0.290 10 G HA3 0.212 3.999 3.960 -0.289 0.000 0.290 10 G C -1.706 173.177 174.900 -0.029 0.000 1.442 10 G CA -0.773 44.306 45.100 -0.035 0.000 0.792 10 G HN 0.425 nan 8.290 nan 0.000 0.491 11 D N -0.227 120.159 120.400 -0.024 0.000 2.455 11 D HA 0.495 4.962 4.640 -0.289 0.000 0.241 11 D C 1.083 177.371 176.300 -0.019 0.000 1.138 11 D CA 1.730 55.719 54.000 -0.017 0.000 0.877 11 D CB 1.516 42.309 40.800 -0.012 0.000 1.187 11 D HN 0.975 nan 8.370 nan 0.000 0.451 12 G N 2.315 111.105 108.800 -0.017 0.000 4.460 12 G HA2 -0.065 3.722 3.960 -0.289 0.000 0.182 12 G HA3 -0.065 3.722 3.960 -0.289 0.000 0.182 12 G C -2.009 172.882 174.900 -0.015 0.000 1.512 12 G CA -0.589 44.501 45.100 -0.017 0.000 0.856 12 G HN 0.549 nan 8.290 nan 0.000 0.289 13 P HA 0.651 nan 4.420 nan 0.000 0.280 13 P C -0.685 176.596 177.300 -0.032 0.000 1.244 13 P CA -0.209 62.877 63.100 -0.022 0.000 0.784 13 P CB 1.987 33.675 31.700 -0.020 0.000 0.913 14 V N 4.012 123.902 119.914 -0.039 0.000 2.406 14 V HA 0.221 4.168 4.120 -0.289 0.000 0.272 14 V C 0.340 176.407 176.094 -0.046 0.000 1.043 14 V CA -0.167 62.100 62.300 -0.055 0.000 0.915 14 V CB 0.452 32.233 31.823 -0.070 0.000 0.988 14 V HN 0.562 nan 8.190 nan 0.000 0.466 15 Q N 2.820 122.593 119.800 -0.045 0.000 2.347 15 Q HA 0.751 4.918 4.340 -0.289 0.000 0.271 15 Q C -0.160 175.816 176.000 -0.039 0.000 1.064 15 Q CA -0.604 55.178 55.803 -0.036 0.000 0.800 15 Q CB 2.882 31.604 28.738 -0.028 0.000 1.304 15 Q HN 0.903 nan 8.270 nan 0.000 0.438 16 G N 1.034 109.815 108.800 -0.032 0.000 2.704 16 G HA2 0.678 4.465 3.960 -0.289 0.000 0.293 16 G HA3 0.678 4.465 3.960 -0.289 0.000 0.293 16 G C -2.015 172.864 174.900 -0.034 0.000 1.421 16 G CA -0.408 44.671 45.100 -0.036 0.000 0.870 16 G HN 0.410 nan 8.290 nan 0.000 0.492 17 I N 0.941 121.478 120.570 -0.055 0.000 2.512 17 I HA 0.626 4.623 4.170 -0.289 0.000 0.287 17 I C -1.433 174.589 176.117 -0.157 0.000 1.069 17 I CA -1.371 59.879 61.300 -0.084 0.000 1.056 17 I CB 1.515 39.468 38.000 -0.080 0.000 1.229 17 I HN 0.306 nan 8.210 nan 0.000 0.429 18 I N 7.261 127.720 120.570 -0.185 0.000 2.466 18 I HA 0.442 4.439 4.170 -0.289 0.000 0.289 18 I C -0.548 175.254 176.117 -0.526 0.000 1.026 18 I CA -0.617 60.479 61.300 -0.340 0.000 1.078 18 I CB 1.705 39.599 38.000 -0.178 0.000 1.249 18 I HN 0.523 nan 8.210 nan 0.000 0.429 19 N N 5.823 123.976 118.700 -0.911 0.000 2.405 19 N HA 0.584 5.151 4.740 -0.289 0.000 0.299 19 N C -1.270 173.716 175.510 -0.873 0.000 1.075 19 N CA -0.315 52.176 53.050 -0.931 0.000 0.884 19 N CB 2.278 39.727 38.487 -1.729 0.000 1.194 19 N HN 0.221 nan 8.380 nan 0.000 0.491 20 F N 0.276 120.093 119.950 -0.222 0.000 2.520 20 F HA 0.381 4.756 4.527 -0.254 0.000 0.322 20 F C 0.495 176.315 175.800 0.032 0.000 1.103 20 F CA -0.758 57.211 58.000 -0.053 0.000 0.926 20 F CB 1.942 40.925 39.000 -0.028 0.000 1.154 20 F HN 0.315 nan 8.300 nan 0.000 0.453 21 E N 2.377 122.737 120.200 0.267 0.000 2.263 21 E HA 0.278 4.454 4.350 -0.289 0.000 0.268 21 E C -1.690 175.017 176.600 0.178 0.000 0.884 21 E CA -0.686 55.847 56.400 0.221 0.000 0.766 21 E CB 1.798 31.652 29.700 0.256 0.000 1.196 21 E HN 0.727 nan 8.360 nan 0.000 0.416 22 Q N 4.633 124.514 119.800 0.135 0.000 2.347 22 Q HA 0.254 4.421 4.340 -0.289 0.000 0.265 22 Q C 0.042 176.089 176.000 0.079 0.000 1.024 22 Q CA -0.381 55.484 55.803 0.104 0.000 0.731 22 Q CB 1.150 29.943 28.738 0.091 0.000 1.245 22 Q HN 0.553 nan 8.270 nan 0.000 0.472 23 K N 1.541 121.983 120.400 0.071 0.000 2.063 23 K HA -0.143 4.004 4.320 -0.289 0.000 0.208 23 K C 0.151 176.777 176.600 0.042 0.000 1.048 23 K CA 1.629 57.948 56.287 0.053 0.000 0.928 23 K CB 0.237 32.764 32.500 0.046 0.000 0.713 23 K HN 0.646 nan 8.250 nan 0.000 0.442 24 E N -1.234 118.989 120.200 0.039 0.000 2.383 24 E HA 0.124 4.300 4.350 -0.289 0.000 0.275 24 E C 0.010 176.626 176.600 0.028 0.000 0.918 24 E CA -0.285 56.132 56.400 0.029 0.000 0.764 24 E CB 1.648 31.361 29.700 0.023 0.000 1.252 24 E HN -0.038 nan 8.360 nan 0.000 0.449 25 S N 1.451 117.163 115.700 0.019 0.000 2.423 25 S HA -0.178 4.118 4.470 -0.289 0.000 0.231 25 S C 1.007 175.612 174.600 0.007 0.000 1.014 25 S CA 1.415 59.623 58.200 0.014 0.000 0.965 25 S CB -0.577 62.627 63.200 0.006 0.000 0.785 25 S HN 0.623 nan 8.310 nan 0.000 0.495 26 N N 1.570 120.274 118.700 0.007 0.000 2.322 26 N HA 0.233 4.800 4.740 -0.289 0.000 0.194 26 N C 0.546 176.064 175.510 0.013 0.000 1.126 26 N CA 0.404 53.456 53.050 0.002 0.000 0.845 26 N CB -0.214 38.272 38.487 -0.001 0.000 0.976 26 N HN 0.472 nan 8.380 nan 0.000 0.475 27 G N 0.773 109.588 108.800 0.025 0.000 2.601 27 G HA2 0.565 4.351 3.960 -0.289 0.000 0.317 27 G HA3 0.565 4.351 3.960 -0.289 0.000 0.317 27 G C -2.846 172.084 174.900 0.051 0.000 1.246 27 G CA -1.435 43.687 45.100 0.036 0.000 1.012 27 G HN 0.012 nan 8.290 nan 0.000 0.494 28 P HA 0.315 nan 4.420 nan 0.000 0.274 28 P C -0.619 176.740 177.300 0.099 0.000 1.246 28 P CA -0.332 62.815 63.100 0.077 0.000 0.795 28 P CB 1.488 33.231 31.700 0.071 0.000 1.006 29 V N 2.289 122.279 119.914 0.127 0.000 2.370 29 V HA 0.240 4.187 4.120 -0.289 0.000 0.283 29 V C 0.724 176.926 176.094 0.181 0.000 1.023 29 V CA -0.634 61.768 62.300 0.170 0.000 0.857 29 V CB 0.924 32.877 31.823 0.217 0.000 0.985 29 V HN 0.411 nan 8.190 nan 0.000 0.443 30 K N 3.477 123.987 120.400 0.184 0.000 2.276 30 K HA 0.569 4.715 4.320 -0.289 0.000 0.283 30 K C -0.927 175.785 176.600 0.186 0.000 1.044 30 K CA -0.382 56.019 56.287 0.189 0.000 0.944 30 K CB 1.944 34.565 32.500 0.203 0.000 1.012 30 K HN 0.455 nan 8.250 nan 0.000 0.472 31 V N 4.916 124.903 119.914 0.121 0.000 2.407 31 V HA 0.458 4.404 4.120 -0.289 0.000 0.291 31 V C -0.577 175.530 176.094 0.021 0.000 1.018 31 V CA -0.903 61.334 62.300 -0.105 0.000 0.842 31 V CB 0.944 32.718 31.823 -0.082 0.000 0.996 31 V HN 0.790 nan 8.190 nan 0.000 0.426 32 W N 3.538 124.722 121.300 -0.194 0.000 3.127 32 W HA 0.910 5.562 4.660 -0.013 0.000 0.330 32 W C -0.108 176.329 176.519 -0.136 0.000 1.187 32 W CA -0.458 56.810 57.345 -0.127 0.000 1.198 32 W CB 1.595 31.008 29.460 -0.079 0.000 1.408 32 W HN 0.942 nan 8.180 nan 0.000 0.529 33 G N 0.682 109.548 108.800 0.110 0.000 2.398 33 G HA2 0.368 4.155 3.960 -0.289 0.000 0.251 33 G HA3 0.368 4.155 3.960 -0.289 0.000 0.251 33 G C -1.824 173.082 174.900 0.009 0.000 1.277 33 G CA -0.107 44.999 45.100 0.010 0.000 0.927 33 G HN 0.838 nan 8.290 nan 0.000 0.477 34 S N -1.048 114.628 115.700 -0.040 0.000 2.541 34 S HA 0.777 5.074 4.470 -0.289 0.000 0.271 34 S C -1.389 173.170 174.600 -0.069 0.000 1.133 34 S CA -0.653 57.521 58.200 -0.044 0.000 0.876 34 S CB 1.169 64.364 63.200 -0.008 0.000 1.105 34 S HN 0.801 nan 8.310 nan 0.000 0.470 35 I N 4.027 124.546 120.570 -0.085 0.000 2.533 35 I HA 0.498 4.494 4.170 -0.289 0.000 0.290 35 I C -0.483 175.584 176.117 -0.083 0.000 1.056 35 I CA -0.763 60.483 61.300 -0.090 0.000 1.057 35 I CB 2.175 40.098 38.000 -0.128 0.000 1.240 35 I HN 0.649 nan 8.210 nan 0.000 0.423 36 K N 3.015 123.373 120.400 -0.070 0.000 2.395 36 K HA 0.819 4.966 4.320 -0.289 0.000 0.245 36 K C 0.441 177.001 176.600 -0.067 0.000 1.017 36 K CA -0.504 55.746 56.287 -0.061 0.000 0.852 36 K CB 2.139 34.615 32.500 -0.039 0.000 1.311 36 K HN 0.738 nan 8.250 nan 0.000 0.452 37 G N -0.358 108.408 108.800 -0.056 0.000 2.137 37 G HA2 -0.222 3.565 3.960 -0.289 0.000 0.237 37 G HA3 -0.222 3.565 3.960 -0.289 0.000 0.237 37 G C -0.106 174.751 174.900 -0.072 0.000 1.002 37 G CA 0.191 45.261 45.100 -0.051 0.000 0.702 37 G HN 1.002 nan 8.290 nan 0.000 0.515 38 V N -2.044 117.807 119.914 -0.105 0.000 2.994 38 V HA 0.944 4.890 4.120 -0.289 0.000 0.318 38 V C 0.806 176.887 176.094 -0.021 0.000 1.085 38 V CA -0.073 62.128 62.300 -0.165 0.000 0.998 38 V CB 1.444 32.971 31.823 -0.494 0.000 1.063 38 V HN 1.165 nan 8.190 nan 0.000 0.447 39 T N -0.320 114.296 114.554 0.105 0.000 2.926 39 T HA 0.244 4.420 4.350 -0.289 0.000 0.307 39 T C 0.175 175.017 174.700 0.237 0.000 1.059 39 T CA -0.048 62.159 62.100 0.177 0.000 1.122 39 T CB 0.505 69.485 68.868 0.186 0.000 0.972 39 T HN 1.190 nan 8.240 nan 0.000 0.545 40 E N 1.341 121.609 120.200 0.114 0.000 2.529 40 E HA 0.373 4.550 4.350 -0.289 0.000 0.259 40 E C 0.740 177.374 176.600 0.057 0.000 0.966 40 E CA 0.489 56.937 56.400 0.080 0.000 0.937 40 E CB -0.633 29.090 29.700 0.039 0.000 0.923 40 E HN 1.178 nan 8.360 nan 0.000 0.468 41 G N 2.290 111.113 108.800 0.039 0.000 2.352 41 G HA2 -0.095 3.692 3.960 -0.289 0.000 0.324 41 G HA3 -0.095 3.692 3.960 -0.289 0.000 0.324 41 G C -1.388 173.458 174.900 -0.090 0.000 1.249 41 G CA -0.522 44.554 45.100 -0.040 0.000 1.053 41 G HN 0.507 nan 8.290 nan 0.000 0.492 42 L N 1.717 122.833 121.223 -0.179 0.000 2.350 42 L HA 0.617 4.784 4.340 -0.289 0.000 0.275 42 L C 0.295 176.925 176.870 -0.400 0.000 1.099 42 L CA -0.195 54.554 54.840 -0.152 0.000 0.808 42 L CB 1.169 43.183 42.059 -0.074 0.000 1.149 42 L HN 0.591 nan 8.230 nan 0.000 0.442 43 H N 1.740 120.826 119.070 0.026 0.000 2.744 43 H HA 0.342 4.728 4.556 -0.285 0.000 0.339 43 H C 0.088 175.458 175.328 0.071 0.000 1.004 43 H CA -0.740 55.341 56.048 0.055 0.000 1.257 43 H CB 1.751 31.534 29.762 0.035 0.000 1.552 43 H HN 0.749 nan 8.280 nan 0.000 0.522 44 G N 1.678 110.582 108.800 0.172 0.000 2.484 44 G HA2 0.152 3.938 3.960 -0.289 0.000 0.235 44 G HA3 0.152 3.938 3.960 -0.289 0.000 0.235 44 G C -0.909 173.999 174.900 0.013 0.000 1.282 44 G CA 0.157 45.277 45.100 0.034 0.000 0.857 44 G HN 0.404 nan 8.290 nan 0.000 0.571 45 F N 2.335 122.009 119.950 -0.460 0.000 2.828 45 F HA 0.453 4.789 4.527 -0.318 0.000 0.355 45 F C -0.498 175.193 175.800 -0.182 0.000 1.200 45 F CA -1.051 56.827 58.000 -0.203 0.000 1.062 45 F CB 0.862 39.841 39.000 -0.035 0.000 1.351 45 F HN 0.628 nan 8.300 nan 0.000 0.504 46 H N 2.873 121.910 119.070 -0.055 0.000 2.895 46 H HA 0.668 5.052 4.556 -0.286 0.000 0.373 46 H C -1.161 174.110 175.328 -0.095 0.000 1.174 46 H CA -1.533 54.442 56.048 -0.122 0.000 1.144 46 H CB 2.289 31.918 29.762 -0.222 0.000 1.793 46 H HN 0.186 nan 8.280 nan 0.000 0.551 47 V N 3.003 122.939 119.914 0.036 0.000 2.432 47 V HA 0.081 4.028 4.120 -0.289 0.000 0.271 47 V C 0.270 176.412 176.094 0.079 0.000 1.046 47 V CA -0.330 61.997 62.300 0.044 0.000 0.945 47 V CB 0.034 31.858 31.823 0.001 0.000 0.992 47 V HN 0.719 nan 8.190 nan 0.000 0.471 48 H N 2.759 121.819 119.070 -0.017 0.000 2.488 48 H HA 0.224 4.606 4.556 -0.291 0.000 0.347 48 H C 0.871 176.126 175.328 -0.121 0.000 1.174 48 H CA -0.412 55.634 56.048 -0.003 0.000 1.307 48 H CB 2.237 32.024 29.762 0.042 0.000 1.517 48 H HN 0.740 nan 8.280 nan 0.000 0.554 49 E N 1.865 121.980 120.200 -0.142 0.000 2.051 49 E HA -0.111 4.066 4.350 -0.289 0.000 0.192 49 E C -0.411 175.872 176.600 -0.527 0.000 0.991 49 E CA 1.054 57.185 56.400 -0.448 0.000 0.799 49 E CB 0.248 29.415 29.700 -0.889 0.000 0.748 49 E HN 0.249 nan 8.360 nan 0.000 0.449 50 F N -0.626 119.334 119.950 0.016 0.000 2.422 50 F HA 0.411 4.764 4.527 -0.290 0.000 0.333 50 F C 1.013 176.791 175.800 -0.037 0.000 1.095 50 F CA -0.761 57.227 58.000 -0.021 0.000 1.038 50 F CB 1.637 40.639 39.000 0.003 0.000 1.156 50 F HN -0.125 nan 8.300 nan 0.000 0.483 51 G N 1.140 110.019 108.800 0.132 0.000 3.581 51 G HA2 0.106 3.893 3.960 -0.289 0.000 0.255 51 G HA3 0.106 3.893 3.960 -0.289 0.000 0.255 51 G C -0.787 174.143 174.900 0.050 0.000 1.121 51 G CA -0.090 45.036 45.100 0.043 0.000 1.739 51 G HN 0.493 nan 8.290 nan 0.000 0.646 52 D N 0.337 120.788 120.400 0.084 0.000 2.440 52 D HA 0.213 4.679 4.640 -0.289 0.000 0.239 52 D C -0.021 176.296 176.300 0.029 0.000 1.084 52 D CA -0.647 53.379 54.000 0.042 0.000 0.843 52 D CB 0.930 41.746 40.800 0.026 0.000 1.097 52 D HN -0.018 nan 8.370 nan 0.000 0.531 53 N N 2.190 120.893 118.700 0.006 0.000 2.338 53 N HA 0.058 4.624 4.740 -0.289 0.000 0.251 53 N C 1.117 176.622 175.510 -0.008 0.000 1.199 53 N CA -0.119 52.929 53.050 -0.003 0.000 0.879 53 N CB 0.829 39.310 38.487 -0.011 0.000 1.159 53 N HN 0.328 nan 8.380 nan 0.000 0.514 54 T N 0.374 114.922 114.554 -0.010 0.000 2.624 54 T HA -0.173 4.004 4.350 -0.289 0.000 0.268 54 T C 1.253 175.946 174.700 -0.012 0.000 1.041 54 T CA 1.825 63.916 62.100 -0.015 0.000 1.159 54 T CB 0.036 68.890 68.868 -0.023 0.000 0.863 54 T HN 0.384 nan 8.240 nan 0.000 0.434 55 A N 0.289 123.104 122.820 -0.009 0.000 2.793 55 A HA 0.653 4.800 4.320 -0.289 0.000 0.301 55 A C 0.985 178.565 177.584 -0.006 0.000 1.172 55 A CA 0.353 52.386 52.037 -0.007 0.000 0.973 55 A CB -0.540 18.457 19.000 -0.005 0.000 1.164 55 A HN 0.811 nan 8.150 nan 0.000 0.542 56 G N -1.257 107.537 108.800 -0.010 0.000 2.615 56 G HA2 -0.240 3.547 3.960 -0.289 0.000 0.218 56 G HA3 -0.240 3.547 3.960 -0.289 0.000 0.218 56 G C 0.855 175.744 174.900 -0.019 0.000 1.339 56 G CA -0.299 44.791 45.100 -0.016 0.000 0.884 56 G HN 0.711 nan 8.290 nan 0.000 0.559 57 c N -0.529 118.049 118.600 -0.036 0.000 2.419 57 c HA 0.088 4.485 4.570 -0.289 0.000 0.281 57 c C 3.154 177.218 174.090 -0.044 0.000 1.336 57 c CA 2.101 58.392 56.329 -0.063 0.000 1.770 57 c CB -1.409 41.036 42.510 -0.109 0.000 1.929 57 c HN 1.040 nan 8.230 nan 0.000 0.509 58 T N 0.615 115.163 114.554 -0.010 0.000 2.803 58 T HA -0.144 4.033 4.350 -0.289 0.000 0.269 58 T C 1.789 176.523 174.700 0.056 0.000 1.052 58 T CA 2.045 64.160 62.100 0.026 0.000 1.136 58 T CB -0.255 68.630 68.868 0.029 0.000 0.864 58 T HN 0.591 nan 8.240 nan 0.000 0.467 59 S N 0.749 116.475 115.700 0.043 0.000 2.507 59 S HA 0.137 4.433 4.470 -0.289 0.000 0.235 59 S C 2.254 176.940 174.600 0.144 0.000 0.988 59 S CA 0.671 58.908 58.200 0.061 0.000 0.944 59 S CB -0.359 62.854 63.200 0.022 0.000 0.762 59 S HN 0.673 nan 8.310 nan 0.000 0.526 60 A N 1.142 124.048 122.820 0.143 0.000 2.172 60 A HA 0.431 4.577 4.320 -0.289 0.000 0.216 60 A C 1.492 179.285 177.584 0.348 0.000 1.154 60 A CA 0.929 53.094 52.037 0.213 0.000 0.701 60 A CB -1.054 17.984 19.000 0.063 0.000 0.789 60 A HN 0.772 nan 8.150 nan 0.000 0.465 61 G N -0.771 108.239 108.800 0.350 0.000 2.598 61 G HA2 -0.188 3.598 3.960 -0.289 0.000 0.244 61 G HA3 -0.188 3.598 3.960 -0.289 0.000 0.244 61 G C -2.352 172.730 174.900 0.303 0.000 1.302 61 G CA -0.119 45.188 45.100 0.345 0.000 0.903 61 G HN 0.525 nan 8.290 nan 0.000 0.575 62 P HA 0.285 nan 4.420 nan 0.000 0.293 62 P C -0.089 177.122 177.300 -0.148 0.000 1.304 62 P CA -0.456 62.639 63.100 -0.008 0.000 0.767 62 P CB 0.251 31.878 31.700 -0.122 0.000 1.247 63 H N -1.242 117.525 119.070 -0.505 0.000 2.815 63 H HA 0.037 4.422 4.556 -0.284 0.000 0.350 63 H C 0.002 175.112 175.328 -0.363 0.000 1.080 63 H CA -0.621 55.083 56.048 -0.573 0.000 1.433 63 H CB -0.027 29.434 29.762 -0.501 0.000 1.432 63 H HN 0.278 nan 8.280 nan 0.000 0.592 64 F N 3.533 123.328 119.950 -0.258 0.000 2.557 64 F HA -0.032 4.323 4.527 -0.287 0.000 0.384 64 F C 0.201 175.866 175.800 -0.224 0.000 1.057 64 F CA -0.421 57.434 58.000 -0.242 0.000 1.169 64 F CB -0.165 38.724 39.000 -0.185 0.000 1.070 64 F HN 0.468 nan 8.300 nan 0.000 0.554 65 N N 8.139 126.527 118.700 -0.520 0.000 2.687 65 N HA 0.307 4.874 4.740 -0.289 0.000 0.275 65 N C -2.064 173.158 175.510 -0.479 0.000 1.789 65 N CA -1.630 51.119 53.050 -0.501 0.000 0.806 65 N CB 0.543 38.766 38.487 -0.440 0.000 1.256 65 N HN 0.247 nan 8.380 nan 0.000 0.500 66 P HA -0.077 nan 4.420 nan 0.000 0.222 66 P C 0.823 177.971 177.300 -0.253 0.000 1.147 66 P CA 0.854 63.689 63.100 -0.441 0.000 0.790 66 P CB 0.608 31.983 31.700 -0.542 0.000 0.780 67 L N -1.172 119.891 121.223 -0.267 0.000 2.667 67 L HA 0.174 4.340 4.340 -0.289 0.000 0.232 67 L C 0.457 177.273 176.870 -0.091 0.000 1.138 67 L CA -0.030 54.726 54.840 -0.141 0.000 0.921 67 L CB -0.427 41.553 42.059 -0.131 0.000 1.180 67 L HN -0.166 nan 8.230 nan 0.000 0.487 68 S N 0.583 116.224 115.700 -0.100 0.000 3.682 68 S HA -0.143 4.153 4.470 -0.289 0.000 0.354 68 S C 0.508 175.098 174.600 -0.017 0.000 1.034 68 S CA 0.562 58.729 58.200 -0.054 0.000 1.084 68 S CB -1.167 62.008 63.200 -0.042 0.000 0.903 68 S HN 0.390 nan 8.310 nan 0.000 0.470 69 R N 0.854 121.362 120.500 0.012 0.000 2.606 69 R HA 0.527 4.694 4.340 -0.289 0.000 0.249 69 R C 0.619 176.953 176.300 0.056 0.000 1.127 69 R CA -0.625 55.481 56.100 0.011 0.000 1.133 69 R CB 0.500 30.781 30.300 -0.032 0.000 1.243 69 R HN 0.280 nan 8.270 nan 0.000 0.558 70 K N 0.345 120.712 120.400 -0.055 0.000 2.090 70 K HA 0.137 4.283 4.320 -0.289 0.000 0.250 70 K C -0.085 176.227 176.600 -0.480 0.000 1.004 70 K CA -0.541 55.680 56.287 -0.110 0.000 0.919 70 K CB 0.433 32.887 32.500 -0.076 0.000 1.045 70 K HN 0.419 nan 8.250 nan 0.000 0.471 71 H N -0.570 118.090 119.070 -0.684 0.000 2.897 71 H HA 0.256 4.638 4.556 -0.291 0.000 0.347 71 H C 0.071 175.175 175.328 -0.373 0.000 1.068 71 H CA 1.268 56.829 56.048 -0.813 0.000 1.426 71 H CB 0.515 30.074 29.762 -0.338 0.000 1.410 71 H HN 0.662 nan 8.280 nan 0.000 0.597 72 G N 1.631 109.872 108.800 -0.932 0.000 2.782 72 G HA2 0.495 4.282 3.960 -0.289 0.000 0.304 72 G HA3 0.495 4.282 3.960 -0.289 0.000 0.304 72 G C -0.510 174.098 174.900 -0.487 0.000 1.315 72 G CA -0.494 44.298 45.100 -0.514 0.000 0.791 72 G HN 0.883 nan 8.290 nan 0.000 0.519 73 G N -0.872 107.801 108.800 -0.211 0.000 2.477 73 G HA2 0.577 4.364 3.960 -0.289 0.000 0.304 73 G HA3 0.577 4.364 3.960 -0.289 0.000 0.304 73 G C -1.173 173.684 174.900 -0.071 0.000 1.175 73 G CA -1.072 43.970 45.100 -0.096 0.000 0.907 73 G HN 0.325 nan 8.290 nan 0.000 0.509 74 P HA -0.026 nan 4.420 nan 0.000 0.221 74 P C 1.143 178.447 177.300 0.007 0.000 1.150 74 P CA 0.849 63.957 63.100 0.012 0.000 0.800 74 P CB 0.360 32.097 31.700 0.061 0.000 0.787 75 K N -0.160 120.241 120.400 0.003 0.000 2.444 75 K HA 0.094 4.241 4.320 -0.289 0.000 0.193 75 K C 0.171 176.763 176.600 -0.012 0.000 1.024 75 K CA 0.295 56.583 56.287 0.003 0.000 1.077 75 K CB -0.268 32.237 32.500 0.009 0.000 0.833 75 K HN 0.256 nan 8.250 nan 0.000 0.517 76 D N 1.129 121.509 120.400 -0.033 0.000 2.255 76 D HA 0.003 4.469 4.640 -0.289 0.000 0.249 76 D C 1.175 177.448 176.300 -0.045 0.000 1.078 76 D CA -0.175 53.798 54.000 -0.045 0.000 0.896 76 D CB 1.631 42.386 40.800 -0.075 0.000 1.194 76 D HN -0.077 nan 8.370 nan 0.000 0.429 77 E N 1.079 121.257 120.200 -0.037 0.000 2.072 77 E HA -0.179 3.997 4.350 -0.289 0.000 0.191 77 E C -0.050 176.518 176.600 -0.053 0.000 0.985 77 E CA 0.733 57.113 56.400 -0.034 0.000 0.801 77 E CB 0.284 29.970 29.700 -0.023 0.000 0.750 77 E HN 0.345 nan 8.360 nan 0.000 0.452 78 E N 1.169 121.329 120.200 -0.068 0.000 1.932 78 E HA 0.070 4.246 4.350 -0.289 0.000 0.275 78 E C -0.706 175.803 176.600 -0.151 0.000 1.159 78 E CA -0.082 56.262 56.400 -0.093 0.000 0.905 78 E CB -0.109 29.541 29.700 -0.082 0.000 1.059 78 E HN 0.162 nan 8.360 nan 0.000 0.400 79 R N 1.963 122.362 120.500 -0.169 0.000 2.716 79 R HA 0.435 4.602 4.340 -0.289 0.000 0.271 79 R C -0.822 175.355 176.300 -0.205 0.000 1.028 79 R CA -0.965 54.977 56.100 -0.262 0.000 0.883 79 R CB 0.643 30.824 30.300 -0.197 0.000 1.250 79 R HN 0.361 nan 8.270 nan 0.000 0.465 80 H N -0.095 118.888 119.070 -0.145 0.000 2.707 80 H HA 0.066 4.447 4.556 -0.290 0.000 0.359 80 H C 1.151 176.366 175.328 -0.188 0.000 1.113 80 H CA -0.543 55.410 56.048 -0.159 0.000 1.422 80 H CB 1.480 31.201 29.762 -0.069 0.000 1.443 80 H HN 0.285 nan 8.280 nan 0.000 0.591 81 V N 2.623 122.427 119.914 -0.183 0.000 2.380 81 V HA -0.241 3.705 4.120 -0.289 0.000 0.251 81 V C 2.320 178.403 176.094 -0.018 0.000 1.063 81 V CA 2.345 64.518 62.300 -0.212 0.000 1.055 81 V CB -0.737 30.766 31.823 -0.534 0.000 0.657 81 V HN 1.081 nan 8.190 nan 0.000 0.455 82 G N -0.641 108.180 108.800 0.034 0.000 2.776 82 G HA2 -0.086 3.700 3.960 -0.289 0.000 0.209 82 G HA3 -0.086 3.700 3.960 -0.289 0.000 0.209 82 G C 0.177 175.108 174.900 0.052 0.000 1.145 82 G CA -0.024 45.129 45.100 0.089 0.000 0.791 82 G HN 0.464 nan 8.290 nan 0.000 0.530 83 D N 0.763 121.193 120.400 0.051 0.000 2.402 83 D HA 0.210 4.677 4.640 -0.289 0.000 0.235 83 D C 1.015 177.375 176.300 0.100 0.000 1.226 83 D CA 0.004 54.038 54.000 0.057 0.000 0.918 83 D CB 1.106 41.836 40.800 -0.115 0.000 1.043 83 D HN 0.123 nan 8.370 nan 0.000 0.506 84 L N 1.313 122.644 121.223 0.179 0.000 2.818 84 L HA 0.254 4.421 4.340 -0.289 0.000 0.243 84 L C 1.520 178.547 176.870 0.261 0.000 1.185 84 L CA -0.294 54.660 54.840 0.189 0.000 0.988 84 L CB -0.216 41.928 42.059 0.140 0.000 1.292 84 L HN 0.534 nan 8.230 nan 0.000 0.519 85 G N 1.041 109.989 108.800 0.247 0.000 2.514 85 G HA2 -0.253 3.534 3.960 -0.289 0.000 0.265 85 G HA3 -0.253 3.534 3.960 -0.289 0.000 0.265 85 G C -0.230 174.802 174.900 0.219 0.000 1.150 85 G CA -0.391 44.834 45.100 0.208 0.000 0.959 85 G HN 0.312 nan 8.290 nan 0.000 0.556 86 N N 0.130 118.927 118.700 0.161 0.000 2.240 86 N HA 0.587 5.154 4.740 -0.289 0.000 0.302 86 N C -0.008 175.528 175.510 0.044 0.000 1.106 86 N CA 0.207 53.327 53.050 0.117 0.000 0.778 86 N CB 2.457 40.988 38.487 0.073 0.000 1.431 86 N HN 1.203 nan 8.380 nan 0.000 0.479 87 V N -1.150 118.743 119.914 -0.035 0.000 2.713 87 V HA 0.700 4.647 4.120 -0.289 0.000 0.307 87 V C 0.125 176.210 176.094 -0.015 0.000 1.052 87 V CA -0.281 61.936 62.300 -0.139 0.000 0.967 87 V CB 1.537 33.134 31.823 -0.378 0.000 1.019 87 V HN 0.553 nan 8.190 nan 0.000 0.459 88 T N 3.275 117.817 114.554 -0.020 0.000 2.809 88 T HA 0.762 4.938 4.350 -0.289 0.000 0.284 88 T C -0.056 174.661 174.700 0.029 0.000 0.992 88 T CA 0.069 62.183 62.100 0.022 0.000 0.957 88 T CB 1.264 70.134 68.868 0.003 0.000 0.942 88 T HN 1.321 nan 8.240 nan 0.000 0.439 89 A N 3.346 126.217 122.820 0.086 0.000 2.305 89 A HA 0.677 4.824 4.320 -0.289 0.000 0.322 89 A C 0.263 177.873 177.584 0.043 0.000 1.187 89 A CA -0.869 51.205 52.037 0.062 0.000 0.825 89 A CB 0.414 19.476 19.000 0.104 0.000 1.164 89 A HN 0.862 nan 8.150 nan 0.000 0.498 90 D N 1.489 121.901 120.400 0.020 0.000 2.440 90 D HA 0.153 4.620 4.640 -0.289 0.000 0.269 90 D C 0.734 177.045 176.300 0.018 0.000 1.249 90 D CA -0.377 53.632 54.000 0.015 0.000 1.055 90 D CB 0.460 41.263 40.800 0.005 0.000 1.104 90 D HN 0.221 nan 8.370 nan 0.000 0.561 91 K N -0.669 119.738 120.400 0.012 0.000 2.209 91 K HA -0.096 4.051 4.320 -0.289 0.000 0.204 91 K C 1.037 177.642 176.600 0.010 0.000 1.048 91 K CA 1.136 57.430 56.287 0.012 0.000 0.940 91 K CB -0.441 32.064 32.500 0.008 0.000 0.729 91 K HN 0.659 nan 8.250 nan 0.000 0.451 92 D N -0.690 119.713 120.400 0.005 0.000 2.363 92 D HA -0.016 4.451 4.640 -0.289 0.000 0.226 92 D C 1.029 177.328 176.300 -0.002 0.000 1.020 92 D CA 0.803 54.804 54.000 0.001 0.000 0.892 92 D CB -0.235 40.564 40.800 -0.002 0.000 0.900 92 D HN 0.204 nan 8.370 nan 0.000 0.531 93 G N -0.533 108.269 108.800 0.003 0.000 2.155 93 G HA2 -0.249 3.538 3.960 -0.289 0.000 0.257 93 G HA3 -0.249 3.538 3.960 -0.289 0.000 0.257 93 G C 0.075 174.960 174.900 -0.024 0.000 0.983 93 G CA 0.344 45.442 45.100 -0.004 0.000 0.676 93 G HN 0.410 nan 8.290 nan 0.000 0.528 94 V N 0.578 120.481 119.914 -0.019 0.000 2.427 94 V HA 0.763 4.710 4.120 -0.289 0.000 0.286 94 V C 0.619 176.693 176.094 -0.032 0.000 1.034 94 V CA -0.178 62.104 62.300 -0.030 0.000 0.893 94 V CB 1.622 33.432 31.823 -0.021 0.000 0.982 94 V HN 1.109 nan 8.190 nan 0.000 0.452 95 A N 3.686 126.472 122.820 -0.057 0.000 2.271 95 A HA 0.619 4.766 4.320 -0.289 0.000 0.317 95 A C -0.509 177.028 177.584 -0.078 0.000 1.245 95 A CA -0.631 51.365 52.037 -0.068 0.000 0.857 95 A CB 0.348 19.286 19.000 -0.103 0.000 1.175 95 A HN 0.763 nan 8.150 nan 0.000 0.512 96 D N 2.234 122.601 120.400 -0.056 0.000 2.274 96 D HA 0.382 4.848 4.640 -0.289 0.000 0.239 96 D C -0.443 175.822 176.300 -0.058 0.000 1.104 96 D CA 0.172 54.148 54.000 -0.039 0.000 0.840 96 D CB 1.857 42.649 40.800 -0.013 0.000 1.100 96 D HN 0.191 nan 8.370 nan 0.000 0.477 97 V N 1.845 121.718 119.914 -0.068 0.000 2.427 97 V HA 0.428 4.375 4.120 -0.289 0.000 0.286 97 V C 0.330 176.428 176.094 0.006 0.000 1.034 97 V CA -0.301 61.938 62.300 -0.102 0.000 0.893 97 V CB 1.627 33.317 31.823 -0.223 0.000 0.982 97 V HN 0.481 nan 8.190 nan 0.000 0.452 98 S N 5.558 121.266 115.700 0.013 0.000 2.609 98 S HA 0.674 4.971 4.470 -0.289 0.000 0.250 98 S C -1.051 173.583 174.600 0.057 0.000 1.112 98 S CA -0.339 57.898 58.200 0.062 0.000 1.102 98 S CB 0.281 63.507 63.200 0.043 0.000 1.124 98 S HN 0.561 nan 8.310 nan 0.000 0.460 99 I N 2.892 123.514 120.570 0.087 0.000 2.689 99 I HA 0.514 4.511 4.170 -0.289 0.000 0.299 99 I C -0.312 175.871 176.117 0.110 0.000 1.059 99 I CA -0.607 60.754 61.300 0.101 0.000 1.055 99 I CB 2.256 40.345 38.000 0.149 0.000 1.243 99 I HN 0.513 nan 8.210 nan 0.000 0.425 100 E N 3.901 124.161 120.200 0.099 0.000 2.187 100 E HA 0.421 4.598 4.350 -0.289 0.000 0.268 100 E C -1.832 174.831 176.600 0.104 0.000 0.896 100 E CA -0.562 55.900 56.400 0.102 0.000 0.766 100 E CB 2.000 31.747 29.700 0.079 0.000 1.142 100 E HN 0.548 nan 8.360 nan 0.000 0.408 101 D N 1.364 121.835 120.400 0.119 0.000 2.780 101 D HA 0.182 4.649 4.640 -0.289 0.000 0.242 101 D C 0.031 176.393 176.300 0.104 0.000 1.135 101 D CA -0.454 53.613 54.000 0.112 0.000 0.859 101 D CB 1.677 42.558 40.800 0.135 0.000 1.530 101 D HN 0.298 nan 8.370 nan 0.000 0.493 102 S N 1.204 116.955 115.700 0.085 0.000 2.556 102 S HA 0.089 4.386 4.470 -0.289 0.000 0.216 102 S C 1.115 175.770 174.600 0.090 0.000 0.970 102 S CA -0.058 58.188 58.200 0.076 0.000 0.912 102 S CB 0.366 63.600 63.200 0.056 0.000 0.790 102 S HN 0.297 nan 8.310 nan 0.000 0.504 103 V N 2.298 122.277 119.914 0.108 0.000 2.690 103 V HA 0.318 4.264 4.120 -0.289 0.000 0.240 103 V C 1.291 177.508 176.094 0.206 0.000 1.078 103 V CA 0.276 62.666 62.300 0.150 0.000 1.102 103 V CB -0.349 31.529 31.823 0.093 0.000 0.800 103 V HN 0.673 nan 8.190 nan 0.000 0.479 104 I N -0.658 120.006 120.570 0.156 0.000 2.993 104 I HA 0.390 4.387 4.170 -0.289 0.000 0.286 104 I C 0.163 176.376 176.117 0.160 0.000 1.215 104 I CA 0.711 62.112 61.300 0.169 0.000 1.393 104 I CB 0.528 38.612 38.000 0.139 0.000 1.371 104 I HN 0.168 nan 8.210 nan 0.000 0.602 105 S N 2.961 118.747 115.700 0.143 0.000 2.607 105 S HA 0.571 4.868 4.470 -0.289 0.000 0.273 105 S C -0.083 174.537 174.600 0.035 0.000 1.148 105 S CA -0.917 57.339 58.200 0.093 0.000 0.833 105 S CB 1.652 64.907 63.200 0.092 0.000 1.130 105 S HN 0.701 nan 8.310 nan 0.000 0.470 106 L N 2.194 123.428 121.223 0.018 0.000 2.769 106 L HA 0.368 4.534 4.340 -0.289 0.000 0.240 106 L C 0.141 177.006 176.870 -0.009 0.000 1.163 106 L CA -0.095 54.733 54.840 -0.021 0.000 0.962 106 L CB 0.038 42.092 42.059 -0.008 0.000 1.258 106 L HN 0.650 nan 8.230 nan 0.000 0.513 107 S N -1.879 113.827 115.700 0.011 0.000 2.656 107 S HA 0.846 5.142 4.470 -0.289 0.000 0.273 107 S C 0.022 174.637 174.600 0.025 0.000 1.168 107 S CA -0.254 57.953 58.200 0.011 0.000 0.817 107 S CB 2.129 65.333 63.200 0.007 0.000 1.146 107 S HN 0.280 nan 8.310 nan 0.000 0.475 108 G N 1.134 109.948 108.800 0.023 0.000 2.645 108 G HA2 -0.215 3.572 3.960 -0.289 0.000 0.239 108 G HA3 -0.215 3.572 3.960 -0.289 0.000 0.239 108 G C 0.045 174.995 174.900 0.083 0.000 1.331 108 G CA 0.612 45.730 45.100 0.030 0.000 0.890 108 G HN 0.913 nan 8.290 nan 0.000 0.572 109 D N -0.369 120.091 120.400 0.099 0.000 2.264 109 D HA 0.029 4.496 4.640 -0.289 0.000 0.208 109 D C 1.333 177.881 176.300 0.414 0.000 0.966 109 D CA 1.487 55.612 54.000 0.208 0.000 0.864 109 D CB -0.086 40.825 40.800 0.185 0.000 0.933 109 D HN 0.562 nan 8.370 nan 0.000 0.499 113 I N 4.302 124.712 120.570 -0.266 0.000 2.683 113 I HA 0.344 4.340 4.170 -0.289 0.000 0.286 113 I C 1.601 177.604 176.117 -0.190 0.000 1.175 113 I CA 1.891 63.061 61.300 -0.217 0.000 1.429 113 I CB 0.606 38.518 38.000 -0.146 0.000 1.371 113 I HN 0.549 nan 8.210 nan 0.000 0.569 114 G N 4.814 113.517 108.800 -0.161 0.000 2.176 114 G HA2 -0.222 3.565 3.960 -0.289 0.000 0.253 114 G HA3 -0.222 3.565 3.960 -0.289 0.000 0.253 114 G C 0.403 175.224 174.900 -0.133 0.000 0.979 114 G CA -0.343 44.685 45.100 -0.119 0.000 0.641 114 G HN 0.588 nan 8.290 nan 0.000 0.530 115 R N -0.433 119.946 120.500 -0.202 0.000 2.705 115 R HA 0.685 4.852 4.340 -0.289 0.000 0.246 115 R C -0.514 175.708 176.300 -0.130 0.000 1.142 115 R CA -0.334 55.643 56.100 -0.205 0.000 1.114 115 R CB 0.668 30.733 30.300 -0.391 0.000 1.256 115 R HN 0.112 nan 8.270 nan 0.000 0.536 116 T N 1.751 116.259 114.554 -0.076 0.000 2.771 116 T HA 0.281 4.458 4.350 -0.289 0.000 0.281 116 T C -0.740 173.947 174.700 -0.022 0.000 0.982 116 T CA -0.576 61.503 62.100 -0.035 0.000 0.978 116 T CB 0.957 69.821 68.868 -0.007 0.000 0.930 116 T HN 0.148 nan 8.240 nan 0.000 0.447 117 L N 5.331 126.536 121.223 -0.031 0.000 2.305 117 L HA 0.649 4.816 4.340 -0.289 0.000 0.281 117 L C -0.900 175.945 176.870 -0.042 0.000 1.085 117 L CA -0.089 54.731 54.840 -0.033 0.000 0.813 117 L CB 0.815 42.887 42.059 0.022 0.000 1.157 117 L HN 0.418 nan 8.230 nan 0.000 0.436 118 V N 5.704 125.585 119.914 -0.056 0.000 2.588 118 V HA 0.455 4.402 4.120 -0.289 0.000 0.304 118 V C -0.624 175.451 176.094 -0.032 0.000 1.042 118 V CA -0.788 61.435 62.300 -0.128 0.000 0.877 118 V CB 1.937 33.555 31.823 -0.342 0.000 0.996 118 V HN 0.552 nan 8.190 nan 0.000 0.425 119 V N 5.062 124.964 119.914 -0.021 0.000 2.435 119 V HA 0.563 4.510 4.120 -0.289 0.000 0.290 119 V C -0.301 175.750 176.094 -0.072 0.000 1.030 119 V CA -0.182 62.161 62.300 0.071 0.000 0.881 119 V CB 1.271 33.145 31.823 0.086 0.000 0.983 119 V HN 0.893 nan 8.190 nan 0.000 0.445 120 H N 3.577 122.708 119.070 0.102 0.000 2.508 120 H HA 0.287 4.670 4.556 -0.288 0.000 0.344 120 H C 0.651 176.115 175.328 0.227 0.000 1.192 120 H CA 0.078 56.206 56.048 0.132 0.000 1.290 120 H CB 1.990 31.833 29.762 0.135 0.000 1.571 120 H HN 0.849 nan 8.280 nan 0.000 0.555 121 E N 1.173 121.568 120.200 0.325 0.000 2.110 121 E HA -0.095 4.081 4.350 -0.289 0.000 0.193 121 E C -0.230 176.516 176.600 0.243 0.000 0.988 121 E CA 1.224 57.787 56.400 0.272 0.000 0.804 121 E CB 0.405 30.210 29.700 0.174 0.000 0.745 121 E HN 0.380 nan 8.360 nan 0.000 0.458 122 K N -0.803 119.699 120.400 0.171 0.000 2.346 122 K HA 0.556 4.703 4.320 -0.289 0.000 0.238 122 K C -1.032 175.566 176.600 -0.003 0.000 1.039 122 K CA -0.650 55.654 56.287 0.030 0.000 0.861 122 K CB 1.744 34.268 32.500 0.040 0.000 1.278 122 K HN 0.038 nan 8.250 nan 0.000 0.460 123 A N 1.072 123.861 122.820 -0.051 0.000 2.445 123 A HA 0.037 4.184 4.320 -0.289 0.000 0.242 123 A C -0.398 177.210 177.584 0.040 0.000 1.075 123 A CA 0.086 52.112 52.037 -0.019 0.000 0.777 123 A CB 0.122 19.104 19.000 -0.031 0.000 1.013 123 A HN 0.652 nan 8.150 nan 0.000 0.493 124 D N 1.143 121.597 120.400 0.090 0.000 2.295 124 D HA 0.161 4.628 4.640 -0.289 0.000 0.248 124 D C 0.197 176.578 176.300 0.136 0.000 1.154 124 D CA -0.230 53.867 54.000 0.163 0.000 0.857 124 D CB 1.063 42.049 40.800 0.310 0.000 1.117 124 D HN 0.528 nan 8.370 nan 0.000 0.468 125 D N 3.822 124.292 120.400 0.116 0.000 2.349 125 D HA -0.063 4.403 4.640 -0.289 0.000 0.224 125 D C 1.191 177.555 176.300 0.107 0.000 1.029 125 D CA -0.102 53.950 54.000 0.087 0.000 0.879 125 D CB -0.488 40.343 40.800 0.053 0.000 0.906 125 D HN 0.541 nan 8.370 nan 0.000 0.528 126 L N -1.161 120.168 121.223 0.177 0.000 4.001 126 L HA -0.247 3.919 4.340 -0.289 0.000 0.413 126 L C 1.309 178.222 176.870 0.072 0.000 1.185 126 L CA 0.320 55.226 54.840 0.109 0.000 0.963 126 L CB -2.206 39.880 42.059 0.046 0.000 1.976 126 L HN 0.477 nan 8.230 nan 0.000 0.939 127 G N -0.958 107.945 108.800 0.171 0.000 2.141 127 G HA2 -0.272 3.515 3.960 -0.289 0.000 0.242 127 G HA3 -0.272 3.515 3.960 -0.289 0.000 0.242 127 G C 0.580 175.506 174.900 0.043 0.000 0.982 127 G CA 0.457 45.626 45.100 0.115 0.000 0.662 127 G HN 0.350 nan 8.290 nan 0.000 0.527 128 K N 0.301 120.726 120.400 0.040 0.000 2.514 128 K HA 0.338 4.485 4.320 -0.289 0.000 0.207 128 K C 1.788 178.399 176.600 0.019 0.000 1.035 128 K CA 0.454 56.753 56.287 0.021 0.000 1.113 128 K CB 0.911 33.420 32.500 0.016 0.000 0.846 128 K HN 0.369 nan 8.250 nan 0.000 0.491 129 G N 0.216 109.028 108.800 0.021 0.000 2.986 129 G HA2 0.175 3.962 3.960 -0.289 0.000 0.213 129 G HA3 0.175 3.962 3.960 -0.289 0.000 0.213 129 G C 0.877 175.781 174.900 0.007 0.000 1.156 129 G CA 0.353 45.462 45.100 0.015 0.000 0.763 129 G HN 0.341 nan 8.290 nan 0.000 0.547 130 G N 0.125 108.928 108.800 0.005 0.000 2.130 130 G HA2 -0.187 3.599 3.960 -0.289 0.000 0.216 130 G HA3 -0.187 3.599 3.960 -0.289 0.000 0.216 130 G C -0.031 174.868 174.900 -0.001 0.000 0.999 130 G CA 0.272 45.373 45.100 0.002 0.000 0.686 130 G HN 1.098 nan 8.290 nan 0.000 0.515 131 N N -1.276 117.423 118.700 -0.003 0.000 2.902 131 N HA 0.472 5.038 4.740 -0.289 0.000 0.268 131 N C 0.634 176.138 175.510 -0.009 0.000 1.450 131 N CA -0.315 52.732 53.050 -0.006 0.000 0.819 131 N CB 0.555 39.038 38.487 -0.007 0.000 1.540 131 N HN 0.108 nan 8.380 nan 0.000 0.545 132 E N -0.346 119.846 120.200 -0.012 0.000 2.107 132 E HA -0.177 4.000 4.350 -0.289 0.000 0.191 132 E C 0.920 177.505 176.600 -0.025 0.000 0.982 132 E CA 1.002 57.393 56.400 -0.015 0.000 0.809 132 E CB 0.011 29.703 29.700 -0.014 0.000 0.756 132 E HN 0.638 nan 8.360 nan 0.000 0.459 133 E N 0.308 120.489 120.200 -0.031 0.000 2.204 133 E HA -0.160 4.017 4.350 -0.289 0.000 0.195 133 E C 1.846 178.402 176.600 -0.075 0.000 0.990 133 E CA 1.060 57.428 56.400 -0.053 0.000 0.821 133 E CB -0.332 29.339 29.700 -0.048 0.000 0.750 133 E HN 0.189 nan 8.360 nan 0.000 0.477 134 S N -0.928 114.746 115.700 -0.044 0.000 2.387 134 S HA -0.172 4.125 4.470 -0.289 0.000 0.230 134 S C 1.725 176.319 174.600 -0.011 0.000 1.035 134 S CA 1.893 60.075 58.200 -0.030 0.000 1.014 134 S CB -0.494 62.709 63.200 0.004 0.000 0.836 134 S HN 0.569 nan 8.310 nan 0.000 0.466 135 T N -2.267 112.283 114.554 -0.007 0.000 3.188 135 T HA 0.393 4.569 4.350 -0.289 0.000 0.250 135 T C 1.052 175.761 174.700 0.015 0.000 1.077 135 T CA -0.107 62.007 62.100 0.023 0.000 0.967 135 T CB 0.232 69.100 68.868 -0.000 0.000 1.006 135 T HN 0.199 nan 8.240 nan 0.000 0.552 136 K N 1.266 121.629 120.400 -0.062 0.000 2.325 136 K HA 0.187 4.334 4.320 -0.289 0.000 0.203 136 K C 2.280 178.662 176.600 -0.363 0.000 1.128 136 K CA 1.079 57.308 56.287 -0.097 0.000 0.931 136 K CB 0.313 32.746 32.500 -0.113 0.000 1.125 136 K HN 0.420 nan 8.250 nan 0.000 0.487 137 T N -4.241 110.019 114.554 -0.489 0.000 2.958 137 T HA 0.256 4.433 4.350 -0.289 0.000 0.256 137 T C 1.351 175.634 174.700 -0.695 0.000 0.983 137 T CA 0.388 62.116 62.100 -0.620 0.000 0.924 137 T CB 0.852 69.549 68.868 -0.285 0.000 1.136 137 T HN 0.234 nan 8.240 nan 0.000 0.506 138 G N 2.679 111.100 108.800 -0.632 0.000 2.148 138 G HA2 -0.319 3.468 3.960 -0.289 0.000 0.254 138 G HA3 -0.319 3.468 3.960 -0.289 0.000 0.254 138 G C 0.357 175.206 174.900 -0.084 0.000 0.981 138 G CA 0.113 45.056 45.100 -0.260 0.000 0.670 138 G HN 0.657 nan 8.290 nan 0.000 0.528 139 N N -2.099 116.538 118.700 -0.104 0.000 2.735 139 N HA -0.267 4.300 4.740 -0.289 0.000 0.248 139 N C 1.357 176.856 175.510 -0.017 0.000 1.083 139 N CA 1.459 54.483 53.050 -0.042 0.000 0.703 139 N CB -1.316 37.160 38.487 -0.018 0.000 1.005 139 N HN 1.546 nan 8.380 nan 0.000 0.550 140 A N -0.321 122.471 122.820 -0.048 0.000 2.208 140 A HA 0.459 4.605 4.320 -0.289 0.000 0.209 140 A C 1.565 179.179 177.584 0.050 0.000 1.161 140 A CA 1.614 53.624 52.037 -0.044 0.000 0.782 140 A CB -0.029 18.851 19.000 -0.200 0.000 0.816 140 A HN 1.155 nan 8.150 nan 0.000 0.477 141 G N -0.325 108.522 108.800 0.077 0.000 2.525 141 G HA2 -0.100 3.686 3.960 -0.289 0.000 0.248 141 G HA3 -0.100 3.686 3.960 -0.289 0.000 0.248 141 G C 0.438 175.521 174.900 0.305 0.000 1.238 141 G CA 0.387 45.581 45.100 0.155 0.000 0.926 141 G HN 1.739 nan 8.290 nan 0.000 0.574 142 S N -0.261 115.577 115.700 0.230 0.000 2.624 142 S HA 0.614 4.910 4.470 -0.289 0.000 0.263 142 S C 0.436 175.133 174.600 0.161 0.000 1.287 142 S CA 0.302 58.612 58.200 0.182 0.000 0.990 142 S CB 1.022 64.282 63.200 0.099 0.000 0.950 142 S HN 0.834 nan 8.310 nan 0.000 0.561 143 R N 1.243 121.745 120.500 0.003 0.000 2.204 143 R HA 0.349 4.516 4.340 -0.289 0.000 0.341 143 R C 0.136 176.369 176.300 -0.111 0.000 1.035 143 R CA -0.590 55.392 56.100 -0.196 0.000 0.887 143 R CB 0.592 30.750 30.300 -0.236 0.000 1.114 143 R HN 0.466 nan 8.270 nan 0.000 0.473 144 L N 2.009 123.174 121.223 -0.097 0.000 2.109 144 L HA 0.081 4.247 4.340 -0.289 0.000 0.207 144 L C 0.610 177.436 176.870 -0.073 0.000 1.086 144 L CA 1.493 56.298 54.840 -0.058 0.000 0.760 144 L CB -0.072 41.957 42.059 -0.050 0.000 0.910 144 L HN 0.759 nan 8.230 nan 0.000 0.437 145 A N -2.475 120.288 122.820 -0.095 0.000 2.604 145 A HA 0.656 4.803 4.320 -0.289 0.000 0.295 145 A C -1.106 176.428 177.584 -0.083 0.000 1.067 145 A CA -0.269 51.724 52.037 -0.074 0.000 0.683 145 A CB 0.940 19.906 19.000 -0.057 0.000 1.281 145 A HN 0.227 nan 8.150 nan 0.000 0.407 146 c N -0.799 117.763 118.600 -0.064 0.000 3.321 146 c HA 1.059 5.456 4.570 -0.289 0.000 0.329 146 c C 0.079 174.149 174.090 -0.033 0.000 1.394 146 c CA -0.025 56.266 56.329 -0.062 0.000 1.291 146 c CB 1.222 43.670 42.510 -0.104 0.000 1.606 146 c HN 2.491 nan 8.230 nan 0.000 0.463 147 G N -0.129 108.657 108.800 -0.023 0.000 2.646 147 G HA2 0.627 4.414 3.960 -0.289 0.000 0.291 147 G HA3 0.627 4.414 3.960 -0.289 0.000 0.291 147 G C -1.708 173.182 174.900 -0.016 0.000 1.445 147 G CA -0.473 44.619 45.100 -0.013 0.000 0.814 147 G HN 1.288 nan 8.290 nan 0.000 0.495 148 V N 1.099 121.001 119.914 -0.019 0.000 2.546 148 V HA 0.344 4.291 4.120 -0.289 0.000 0.284 148 V C 0.496 176.566 176.094 -0.039 0.000 1.050 148 V CA -0.409 61.871 62.300 -0.033 0.000 0.981 148 V CB 1.356 33.161 31.823 -0.030 0.000 0.990 148 V HN 0.541 nan 8.190 nan 0.000 0.474 149 I N 4.096 124.618 120.570 -0.080 0.000 2.396 149 I HA 0.462 4.459 4.170 -0.289 0.000 0.289 149 I C 0.923 176.976 176.117 -0.108 0.000 1.056 149 I CA 0.458 61.689 61.300 -0.115 0.000 1.365 149 I CB 0.728 38.562 38.000 -0.277 0.000 1.407 149 I HN 0.740 nan 8.210 nan 0.000 0.509 150 G N 6.423 115.185 108.800 -0.063 0.000 2.473 150 G HA2 0.670 4.456 3.960 -0.289 0.000 0.321 150 G HA3 0.670 4.456 3.960 -0.289 0.000 0.321 150 G C -0.432 174.445 174.900 -0.039 0.000 1.200 150 G CA -0.850 44.221 45.100 -0.049 0.000 0.963 150 G HN 0.482 nan 8.290 nan 0.000 0.483 151 I N 1.097 121.647 120.570 -0.033 0.000 2.683 151 I HA 0.301 4.298 4.170 -0.289 0.000 0.286 151 I C 0.921 177.039 176.117 0.002 0.000 1.175 151 I CA 0.207 61.497 61.300 -0.017 0.000 1.429 151 I CB 0.955 38.946 38.000 -0.015 0.000 1.371 151 I HN 0.486 nan 8.210 nan 0.000 0.569 152 A N 6.326 129.156 122.820 0.017 0.000 2.354 152 A HA 0.469 4.616 4.320 -0.289 0.000 0.321 152 A C -0.308 177.295 177.584 0.032 0.000 1.125 152 A CA -0.597 51.456 52.037 0.027 0.000 0.799 152 A CB 1.412 20.436 19.000 0.039 0.000 1.293 152 A HN 0.740 nan 8.150 nan 0.000 0.452 153 Q N 0.000 119.820 119.800 0.033 0.000 2.315 153 Q HA 0.000 4.167 4.340 -0.289 0.000 0.214 153 Q CA 0.000 55.824 55.803 0.035 0.000 1.022 153 Q CB 0.000 28.757 28.738 0.032 0.000 1.108 153 Q HN 0.000 nan 8.270 nan 0.000 0.481