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 1gay_1_A DATA FIRST_RESID 1 DATA SEQUENCE KGFERcELAR TLKRLGMDGY RGISLANWMc LAKWESGYNT RATNYNAGDR DATA SEQUENCE STDYGIFQIN SRYWcNDGKT PGAVNAcHLS cSALLQDNIA DAVAcAKRVV DATA SEQUENCE RDPQGIRAWV AWRNRcQNRD VRQYVQGcGV 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.570 176.600 -0.050 0.000 0.988 1 K CA 0.000 56.232 56.287 -0.092 0.000 0.838 1 K CB 0.000 32.382 32.500 -0.197 0.000 1.064 2 G N 3.628 112.388 108.800 -0.067 0.000 2.468 2 G HA2 0.529 4.492 3.960 0.004 0.000 0.315 2 G HA3 0.529 4.492 3.960 0.004 0.000 0.315 2 G C -0.981 173.923 174.900 0.006 0.000 1.203 2 G CA -0.514 44.604 45.100 0.030 0.000 0.962 2 G HN 0.337 nan 8.290 nan 0.000 0.476 3 F N 1.053 121.019 119.950 0.027 0.000 2.410 3 F HA 0.258 4.787 4.527 0.003 0.000 0.334 3 F C 1.144 176.941 175.800 -0.005 0.000 1.134 3 F CA -0.040 57.946 58.000 -0.024 0.000 1.227 3 F CB 1.169 40.106 39.000 -0.104 0.000 1.194 3 F HN 0.270 nan 8.300 nan 0.000 0.571 4 E N 1.820 122.113 120.200 0.156 0.000 2.283 4 E HA 0.174 4.527 4.350 0.004 0.000 0.271 4 E C 0.935 177.519 176.600 -0.027 0.000 1.031 4 E CA -0.485 55.964 56.400 0.083 0.000 0.868 4 E CB 1.343 31.070 29.700 0.046 0.000 1.094 4 E HN 0.593 nan 8.360 nan 0.000 0.401 5 R N 1.556 122.026 120.500 -0.051 0.000 2.154 5 R HA -0.232 4.111 4.340 0.004 0.000 0.236 5 R C 1.889 178.102 176.300 -0.145 0.000 1.121 5 R CA 2.677 58.672 56.100 -0.176 0.000 0.915 5 R CB -0.552 29.775 30.300 0.044 0.000 0.856 5 R HN 0.615 nan 8.270 nan 0.000 0.431 6 c N 0.583 119.158 118.600 -0.041 0.000 2.435 6 c HA -0.041 4.532 4.570 0.004 0.000 0.279 6 c C 2.581 176.657 174.090 -0.023 0.000 1.321 6 c CA 0.796 57.111 56.329 -0.024 0.000 1.752 6 c CB -0.948 41.563 42.510 0.002 0.000 1.959 6 c HN 0.685 nan 8.230 nan 0.000 0.500 7 E N 0.807 121.010 120.200 0.005 0.000 2.049 7 E HA -0.279 4.074 4.350 0.004 0.000 0.198 7 E C 2.052 178.686 176.600 0.057 0.000 1.007 7 E CA 1.484 57.921 56.400 0.062 0.000 0.809 7 E CB -0.265 29.506 29.700 0.118 0.000 0.749 7 E HN 0.518 nan 8.360 nan 0.000 0.450 8 L N 0.976 122.178 121.223 -0.036 0.000 2.046 8 L HA -0.085 4.257 4.340 0.004 0.000 0.208 8 L C 2.364 179.084 176.870 -0.251 0.000 1.077 8 L CA 2.227 56.869 54.840 -0.330 0.000 0.747 8 L CB -0.808 40.880 42.059 -0.619 0.000 0.896 8 L HN 0.211 nan 8.230 nan 0.000 0.432 9 A N -0.333 122.389 122.820 -0.163 0.000 1.908 9 A HA -0.249 4.074 4.320 0.004 0.000 0.218 9 A C 2.447 179.997 177.584 -0.056 0.000 1.181 9 A CA 2.040 54.028 52.037 -0.081 0.000 0.627 9 A CB -0.576 18.409 19.000 -0.026 0.000 0.818 9 A HN 0.530 nan 8.150 nan 0.000 0.445 10 R N -1.282 119.193 120.500 -0.042 0.000 2.115 10 R HA -0.045 4.298 4.340 0.004 0.000 0.226 10 R C 2.207 178.485 176.300 -0.037 0.000 1.100 10 R CA 1.508 57.594 56.100 -0.023 0.000 0.980 10 R CB -0.571 29.727 30.300 -0.003 0.000 0.875 10 R HN 0.535 nan 8.270 nan 0.000 0.445 11 T N 1.738 116.257 114.554 -0.057 0.000 2.746 11 T HA -0.090 4.262 4.350 0.004 0.000 0.267 11 T C 1.871 176.501 174.700 -0.117 0.000 1.039 11 T CA 1.057 63.116 62.100 -0.069 0.000 1.142 11 T CB -0.094 68.716 68.868 -0.098 0.000 0.866 11 T HN 0.131 nan 8.240 nan 0.000 0.444 12 L N 0.467 121.595 121.223 -0.157 0.000 2.056 12 L HA -0.018 4.324 4.340 0.004 0.000 0.207 12 L C 2.707 179.501 176.870 -0.125 0.000 1.078 12 L CA 1.229 55.966 54.840 -0.172 0.000 0.749 12 L CB -0.445 41.511 42.059 -0.172 0.000 0.901 12 L HN 0.180 nan 8.230 nan 0.000 0.433 13 K N 0.434 120.793 120.400 -0.068 0.000 2.057 13 K HA -0.164 4.158 4.320 0.004 0.000 0.207 13 K C 2.272 178.851 176.600 -0.035 0.000 1.049 13 K CA 1.230 57.498 56.287 -0.031 0.000 0.931 13 K CB 0.048 32.546 32.500 -0.004 0.000 0.714 13 K HN 0.180 nan 8.250 nan 0.000 0.440 14 R N 0.165 120.641 120.500 -0.039 0.000 2.193 14 R HA -0.044 4.299 4.340 0.004 0.000 0.229 14 R C 1.688 177.961 176.300 -0.045 0.000 1.110 14 R CA 0.791 56.873 56.100 -0.030 0.000 0.988 14 R CB -0.051 30.236 30.300 -0.022 0.000 0.871 14 R HN 0.240 nan 8.270 nan 0.000 0.458 15 L N -0.282 120.894 121.223 -0.077 0.000 2.629 15 L HA 0.201 4.543 4.340 0.004 0.000 0.230 15 L C 0.807 177.604 176.870 -0.120 0.000 1.151 15 L CA 0.096 54.875 54.840 -0.102 0.000 0.924 15 L CB 0.486 42.464 42.059 -0.136 0.000 1.137 15 L HN 0.366 nan 8.230 nan 0.000 0.457 16 G N -0.335 108.418 108.800 -0.077 0.000 2.160 16 G HA2 -0.284 3.678 3.960 0.004 0.000 0.244 16 G HA3 -0.284 3.678 3.960 0.004 0.000 0.244 16 G C 0.794 175.671 174.900 -0.039 0.000 1.022 16 G CA 0.220 45.300 45.100 -0.034 0.000 0.741 16 G HN 0.154 nan 8.290 nan 0.000 0.508 17 M N 0.182 119.704 119.600 -0.129 0.000 2.476 17 M HA 0.120 4.602 4.480 0.004 0.000 0.262 17 M C 0.952 177.340 176.300 0.146 0.000 1.111 17 M CA 0.246 55.430 55.300 -0.193 0.000 1.127 17 M CB -0.473 31.762 32.600 -0.609 0.000 1.376 17 M HN 0.258 nan 8.290 nan 0.000 0.465 18 D N 1.590 122.064 120.400 0.123 0.000 2.359 18 D HA 0.197 4.839 4.640 0.004 0.000 0.273 18 D C 1.157 177.568 176.300 0.185 0.000 1.362 18 D CA 1.175 55.277 54.000 0.169 0.000 1.010 18 D CB -0.090 40.769 40.800 0.098 0.000 1.090 18 D HN 0.606 nan 8.370 nan 0.000 0.521 19 G N 3.773 112.711 108.800 0.230 0.000 2.157 19 G HA2 -0.340 3.623 3.960 0.004 0.000 0.248 19 G HA3 -0.340 3.623 3.960 0.004 0.000 0.248 19 G C 0.307 175.304 174.900 0.163 0.000 0.979 19 G CA 0.157 45.348 45.100 0.152 0.000 0.650 19 G HN 0.607 nan 8.290 nan 0.000 0.529 20 Y N 2.511 122.922 120.300 0.185 0.000 2.729 20 Y HA 0.331 4.884 4.550 0.004 0.000 0.331 20 Y C 1.467 177.451 175.900 0.139 0.000 1.208 20 Y CA 0.533 58.728 58.100 0.159 0.000 1.521 20 Y CB 0.344 38.913 38.460 0.181 0.000 1.233 20 Y HN 0.348 nan 8.280 nan 0.000 0.539 21 R N 4.136 124.354 120.500 -0.471 0.000 3.516 21 R HA -0.209 4.133 4.340 0.004 0.000 0.271 21 R C 1.018 177.240 176.300 -0.130 0.000 1.098 21 R CA 0.977 56.892 56.100 -0.308 0.000 0.732 21 R CB -2.224 27.916 30.300 -0.267 0.000 1.152 21 R HN 1.459 nan 8.270 nan 0.000 0.455 22 G N -0.626 108.123 108.800 -0.084 0.000 2.162 22 G HA2 -0.332 3.631 3.960 0.004 0.000 0.260 22 G HA3 -0.332 3.631 3.960 0.004 0.000 0.260 22 G C 0.262 175.125 174.900 -0.063 0.000 0.976 22 G CA 0.365 45.430 45.100 -0.059 0.000 0.655 22 G HN 0.420 nan 8.290 nan 0.000 0.533 23 I N 2.634 123.170 120.570 -0.056 0.000 2.297 23 I HA 0.396 4.569 4.170 0.004 0.000 0.291 23 I C 1.210 177.308 176.117 -0.033 0.000 1.033 23 I CA -0.181 61.007 61.300 -0.187 0.000 1.253 23 I CB 1.364 39.025 38.000 -0.566 0.000 1.396 23 I HN 0.320 nan 8.210 nan 0.000 0.476 24 S N 5.437 121.125 115.700 -0.021 0.000 2.576 24 S HA 0.071 4.543 4.470 0.004 0.000 0.272 24 S C 1.010 175.706 174.600 0.159 0.000 1.352 24 S CA -0.568 57.681 58.200 0.082 0.000 1.021 24 S CB 1.015 64.260 63.200 0.075 0.000 0.887 24 S HN 0.590 nan 8.310 nan 0.000 0.542 25 L N 2.216 123.574 121.223 0.225 0.000 2.083 25 L HA 0.039 4.382 4.340 0.004 0.000 0.209 25 L C 2.724 179.734 176.870 0.233 0.000 1.083 25 L CA 2.271 57.280 54.840 0.282 0.000 0.752 25 L CB -1.621 40.543 42.059 0.175 0.000 0.899 25 L HN 0.981 nan 8.230 nan 0.000 0.433 26 A N -0.716 122.213 122.820 0.180 0.000 1.940 26 A HA -0.241 4.081 4.320 0.004 0.000 0.219 26 A C 2.138 179.814 177.584 0.154 0.000 1.176 26 A CA 1.970 54.126 52.037 0.198 0.000 0.631 26 A CB -0.696 18.424 19.000 0.200 0.000 0.814 26 A HN 0.588 nan 8.150 nan 0.000 0.446 27 N N -1.237 117.530 118.700 0.111 0.000 2.188 27 N HA -0.157 4.585 4.740 0.004 0.000 0.184 27 N C 1.593 177.107 175.510 0.007 0.000 1.018 27 N CA 1.321 54.428 53.050 0.096 0.000 0.858 27 N CB -0.362 38.127 38.487 0.003 0.000 0.989 27 N HN 0.785 nan 8.380 nan 0.000 0.426 28 W N 0.947 122.250 121.300 0.005 0.000 2.418 28 W HA 0.055 4.717 4.660 0.003 0.000 0.292 28 W C 2.354 178.879 176.519 0.011 0.000 1.213 28 W CA 0.029 57.344 57.345 -0.049 0.000 1.283 28 W CB -0.079 29.345 29.460 -0.059 0.000 1.119 28 W HN -0.016 nan 8.180 nan 0.000 0.542 29 M N -0.797 118.932 119.600 0.214 0.000 2.099 29 M HA -0.185 4.297 4.480 0.004 0.000 0.262 29 M C 2.216 178.432 176.300 -0.140 0.000 1.067 29 M CA 1.183 56.535 55.300 0.086 0.000 1.124 29 M CB -1.916 30.744 32.600 0.100 0.000 1.353 29 M HN 0.176 nan 8.290 nan 0.000 0.410 30 c N 0.713 119.069 118.600 -0.406 0.000 2.413 30 c HA -0.166 4.406 4.570 0.004 0.000 0.276 30 c C 2.846 176.937 174.090 0.003 0.000 1.248 30 c CA 0.972 56.964 56.329 -0.562 0.000 1.742 30 c CB -1.258 41.081 42.510 -0.283 0.000 2.017 30 c HN 0.540 nan 8.230 nan 0.000 0.481 31 L N 2.027 123.318 121.223 0.113 0.000 2.017 31 L HA 0.061 4.403 4.340 0.004 0.000 0.208 31 L C 2.640 179.584 176.870 0.123 0.000 1.073 31 L CA 2.701 57.621 54.840 0.133 0.000 0.745 31 L CB -0.978 41.053 42.059 -0.048 0.000 0.894 31 L HN 0.327 nan 8.230 nan 0.000 0.432 32 A N -0.566 122.363 122.820 0.182 0.000 1.933 32 A HA -0.247 4.076 4.320 0.004 0.000 0.218 32 A C 2.323 179.899 177.584 -0.013 0.000 1.175 32 A CA 1.941 54.050 52.037 0.120 0.000 0.628 32 A CB -0.636 18.439 19.000 0.125 0.000 0.814 32 A HN 0.478 nan 8.150 nan 0.000 0.444 33 K N -0.711 119.622 120.400 -0.112 0.000 2.002 33 K HA -0.166 4.156 4.320 0.004 0.000 0.209 33 K C 1.528 177.797 176.600 -0.552 0.000 1.048 33 K CA 1.878 57.789 56.287 -0.628 0.000 0.930 33 K CB -0.631 31.531 32.500 -0.564 0.000 0.714 33 K HN 0.620 nan 8.250 nan 0.000 0.438 34 W N 1.135 122.365 121.300 -0.117 0.000 2.519 34 W HA 0.023 4.684 4.660 0.002 0.000 0.266 34 W C 1.980 178.485 176.519 -0.022 0.000 1.253 34 W CA 0.351 57.662 57.345 -0.056 0.000 1.274 34 W CB 0.264 29.707 29.460 -0.028 0.000 1.114 34 W HN 0.138 nan 8.180 nan 0.000 0.596 35 E N -0.640 119.639 120.200 0.132 0.000 2.086 35 E HA -0.068 4.284 4.350 0.004 0.000 0.190 35 E C 1.942 178.574 176.600 0.052 0.000 0.975 35 E CA 1.698 58.172 56.400 0.122 0.000 0.813 35 E CB -0.365 29.406 29.700 0.119 0.000 0.768 35 E HN 0.295 nan 8.360 nan 0.000 0.457 36 S N -2.222 113.460 115.700 -0.030 0.000 2.817 36 S HA 0.316 4.788 4.470 0.004 0.000 0.262 36 S C 1.265 175.793 174.600 -0.121 0.000 1.051 36 S CA 0.456 58.628 58.200 -0.046 0.000 1.185 36 S CB 0.980 64.166 63.200 -0.024 0.000 1.152 36 S HN 0.235 nan 8.310 nan 0.000 0.653 37 G N 1.538 110.175 108.800 -0.272 0.000 2.221 37 G HA2 -0.325 3.638 3.960 0.004 0.000 0.265 37 G HA3 -0.325 3.638 3.960 0.004 0.000 0.265 37 G C 0.277 174.978 174.900 -0.332 0.000 1.041 37 G CA 0.104 44.937 45.100 -0.444 0.000 0.807 37 G HN 1.053 nan 8.290 nan 0.000 0.502 38 Y N -3.159 117.096 120.300 -0.075 0.000 4.272 38 Y HA -0.263 4.290 4.550 0.006 0.000 0.232 38 Y C 0.941 176.869 175.900 0.047 0.000 1.149 38 Y CA 0.437 58.514 58.100 -0.039 0.000 1.961 38 Y CB -1.799 36.677 38.460 0.026 0.000 1.611 38 Y HN 0.674 nan 8.280 nan 0.000 0.682 39 N N 1.127 119.893 118.700 0.109 0.000 2.424 39 N HA 0.244 4.986 4.740 0.004 0.000 0.271 39 N C 0.777 176.329 175.510 0.069 0.000 0.985 39 N CA 0.191 53.297 53.050 0.092 0.000 0.921 39 N CB 1.482 39.992 38.487 0.039 0.000 1.149 39 N HN 0.175 nan 8.380 nan 0.000 0.492 40 T N 1.101 115.713 114.554 0.097 0.000 3.023 40 T HA 0.035 4.387 4.350 0.004 0.000 0.266 40 T C 1.164 175.906 174.700 0.070 0.000 1.093 40 T CA 0.847 62.993 62.100 0.077 0.000 1.129 40 T CB -0.048 68.886 68.868 0.111 0.000 0.899 40 T HN 0.521 nan 8.240 nan 0.000 0.491 41 R N 1.102 121.639 120.500 0.061 0.000 2.334 41 R HA 0.509 4.851 4.340 0.004 0.000 0.216 41 R C 0.863 177.201 176.300 0.063 0.000 0.905 41 R CA 0.015 56.154 56.100 0.065 0.000 1.064 41 R CB 0.097 30.424 30.300 0.045 0.000 1.046 41 R HN 0.427 nan 8.270 nan 0.000 0.508 42 A N 1.861 124.714 122.820 0.055 0.000 2.511 42 A HA 0.196 4.519 4.320 0.004 0.000 0.242 42 A C 0.451 178.061 177.584 0.043 0.000 1.069 42 A CA 0.415 52.477 52.037 0.042 0.000 0.763 42 A CB 0.131 19.152 19.000 0.035 0.000 1.001 42 A HN 0.287 nan 8.150 nan 0.000 0.498 43 T N -0.232 114.327 114.554 0.009 0.000 2.883 43 T HA 0.643 4.995 4.350 0.004 0.000 0.301 43 T C -0.901 173.776 174.700 -0.039 0.000 1.158 43 T CA -0.905 61.157 62.100 -0.064 0.000 1.007 43 T CB 1.636 70.427 68.868 -0.128 0.000 1.186 43 T HN 0.767 nan 8.240 nan 0.000 0.499 44 N N 0.131 118.792 118.700 -0.064 0.000 2.478 44 N HA 0.353 5.095 4.740 0.004 0.000 0.291 44 N C -2.054 173.476 175.510 0.034 0.000 1.090 44 N CA -0.701 52.353 53.050 0.008 0.000 0.911 44 N CB 1.566 40.071 38.487 0.030 0.000 1.546 44 N HN 0.836 nan 8.380 nan 0.000 0.500 45 Y N 3.108 123.371 120.300 -0.062 0.000 2.327 45 Y HA 0.439 4.990 4.550 0.002 0.000 0.336 45 Y C -0.472 175.417 175.900 -0.018 0.000 1.035 45 Y CA -0.622 57.447 58.100 -0.051 0.000 1.165 45 Y CB 0.776 39.212 38.460 -0.040 0.000 1.181 45 Y HN 0.486 nan 8.280 nan 0.000 0.494 46 N N 5.943 124.287 118.700 -0.592 0.000 2.678 46 N HA 0.182 4.925 4.740 0.004 0.000 0.231 46 N C 0.446 175.455 175.510 -0.835 0.000 1.038 46 N CA 0.222 52.982 53.050 -0.483 0.000 0.932 46 N CB 1.697 40.036 38.487 -0.246 0.000 1.176 46 N HN 0.889 nan 8.380 nan 0.000 0.511 47 A N 2.044 124.441 122.820 -0.705 0.000 1.978 47 A HA -0.098 4.225 4.320 0.004 0.000 0.220 47 A C 2.060 179.505 177.584 -0.230 0.000 1.170 47 A CA 1.949 53.709 52.037 -0.461 0.000 0.636 47 A CB -0.588 18.368 19.000 -0.073 0.000 0.810 47 A HN 0.595 nan 8.150 nan 0.000 0.448 48 G N 0.595 109.285 108.800 -0.183 0.000 2.453 48 G HA2 -0.240 3.722 3.960 0.004 0.000 0.215 48 G HA3 -0.240 3.722 3.960 0.004 0.000 0.215 48 G C 1.097 175.940 174.900 -0.094 0.000 1.201 48 G CA 1.270 46.310 45.100 -0.101 0.000 0.784 48 G HN 0.692 nan 8.290 nan 0.000 0.545 49 D N -0.474 119.853 120.400 -0.122 0.000 2.368 49 D HA 0.034 4.676 4.640 0.004 0.000 0.218 49 D C 0.801 177.041 176.300 -0.099 0.000 1.112 49 D CA -0.443 53.501 54.000 -0.093 0.000 0.834 49 D CB -0.377 40.377 40.800 -0.077 0.000 0.953 49 D HN 0.346 nan 8.370 nan 0.000 0.505 50 R N -0.068 120.345 120.500 -0.144 0.000 3.627 50 R HA -0.170 4.172 4.340 0.004 0.000 0.281 50 R C -0.033 176.287 176.300 0.033 0.000 1.140 50 R CA 0.969 57.045 56.100 -0.039 0.000 0.761 50 R CB -2.736 27.612 30.300 0.081 0.000 1.181 50 R HN 0.518 nan 8.270 nan 0.000 0.472 51 S N -1.265 114.381 115.700 -0.090 0.000 2.718 51 S HA 0.742 5.215 4.470 0.004 0.000 0.300 51 S C 0.039 174.663 174.600 0.040 0.000 1.117 51 S CA -0.625 57.579 58.200 0.007 0.000 1.002 51 S CB 2.796 65.968 63.200 -0.046 0.000 1.092 51 S HN 0.100 nan 8.310 nan 0.000 0.542 52 T N 1.600 116.216 114.554 0.103 0.000 2.916 52 T HA 0.469 4.821 4.350 0.004 0.000 0.298 52 T C -1.735 172.911 174.700 -0.091 0.000 1.031 52 T CA -0.740 61.343 62.100 -0.029 0.000 0.993 52 T CB 1.371 70.119 68.868 -0.200 0.000 1.045 52 T HN 0.627 nan 8.240 nan 0.000 0.454 53 D N 1.878 122.211 120.400 -0.111 0.000 2.225 53 D HA 0.372 5.014 4.640 0.004 0.000 0.248 53 D C -0.829 175.416 176.300 -0.091 0.000 1.096 53 D CA 0.041 54.071 54.000 0.049 0.000 0.863 53 D CB 1.149 42.019 40.800 0.115 0.000 1.156 53 D HN 0.443 nan 8.370 nan 0.000 0.450 54 Y N 0.209 120.618 120.300 0.181 0.000 2.409 54 Y HA 0.480 5.033 4.550 0.005 0.000 0.343 54 Y C 1.170 177.156 175.900 0.143 0.000 0.973 54 Y CA -0.362 57.826 58.100 0.147 0.000 1.064 54 Y CB 2.159 40.701 38.460 0.136 0.000 1.207 54 Y HN 0.649 nan 8.280 nan 0.000 0.452 55 G N 1.988 110.941 108.800 0.255 0.000 2.645 55 G HA2 -0.324 3.638 3.960 0.004 0.000 0.239 55 G HA3 -0.324 3.638 3.960 0.004 0.000 0.239 55 G C 0.702 175.636 174.900 0.057 0.000 1.331 55 G CA 0.085 45.272 45.100 0.146 0.000 0.890 55 G HN 0.869 nan 8.290 nan 0.000 0.572 56 I N -0.537 119.984 120.570 -0.082 0.000 2.335 56 I HA -0.002 4.171 4.170 0.004 0.000 0.251 56 I C 2.035 177.948 176.117 -0.340 0.000 1.129 56 I CA 1.864 62.995 61.300 -0.280 0.000 1.402 56 I CB -0.146 37.545 38.000 -0.514 0.000 1.069 56 I HN 0.404 nan 8.210 nan 0.000 0.424 57 F N -0.037 119.944 119.950 0.051 0.000 2.678 57 F HA 0.195 4.724 4.527 0.004 0.000 0.305 57 F C 0.589 176.504 175.800 0.192 0.000 1.090 57 F CA -0.489 57.517 58.000 0.010 0.000 1.272 57 F CB 0.304 39.300 39.000 -0.007 0.000 1.060 57 F HN -0.061 nan 8.300 nan 0.000 0.576 58 Q N 1.413 121.415 119.800 0.336 0.000 2.443 58 Q HA -0.201 4.141 4.340 0.004 0.000 0.337 58 Q C -0.340 175.943 176.000 0.472 0.000 1.401 58 Q CA 0.669 56.679 55.803 0.345 0.000 0.943 58 Q CB -1.859 27.049 28.738 0.284 0.000 1.177 58 Q HN 0.522 nan 8.270 nan 0.000 0.394 59 I N 1.100 121.959 120.570 0.483 0.000 2.416 59 I HA 0.074 4.247 4.170 0.004 0.000 0.288 59 I C 1.279 177.673 176.117 0.461 0.000 1.051 59 I CA -0.043 61.529 61.300 0.454 0.000 1.375 59 I CB 0.589 38.813 38.000 0.373 0.000 1.407 59 I HN 0.146 nan 8.210 nan 0.000 0.516 60 N N 4.071 123.058 118.700 0.478 0.000 2.497 60 N HA -0.008 4.734 4.740 0.004 0.000 0.271 60 N C 1.116 176.852 175.510 0.377 0.000 1.142 60 N CA -0.054 53.246 53.050 0.418 0.000 0.965 60 N CB 1.240 39.942 38.487 0.359 0.000 1.077 60 N HN 0.728 nan 8.380 nan 0.000 0.462 61 S N 3.685 119.566 115.700 0.302 0.000 2.442 61 S HA -0.165 4.307 4.470 0.004 0.000 0.236 61 S C 1.775 176.358 174.600 -0.028 0.000 1.007 61 S CA 0.601 58.918 58.200 0.195 0.000 0.965 61 S CB -0.082 63.296 63.200 0.296 0.000 0.773 61 S HN 0.727 nan 8.310 nan 0.000 0.504 62 R N 0.050 120.432 120.500 -0.196 0.000 2.120 62 R HA -0.076 4.266 4.340 0.004 0.000 0.234 62 R C 1.106 176.948 176.300 -0.763 0.000 1.123 62 R CA 1.687 57.453 56.100 -0.557 0.000 0.975 62 R CB -0.167 29.602 30.300 -0.886 0.000 0.866 62 R HN 0.635 nan 8.270 nan 0.000 0.446 63 Y N -3.688 116.423 120.300 -0.315 0.000 2.512 63 Y HA 0.189 4.742 4.550 0.003 0.000 0.268 63 Y C 1.083 176.505 175.900 -0.796 0.000 1.102 63 Y CA -0.572 57.111 58.100 -0.695 0.000 1.261 63 Y CB -0.018 37.744 38.460 -1.164 0.000 1.250 63 Y HN 0.013 nan 8.280 nan 0.000 0.506 64 W N -0.133 121.230 121.300 0.104 0.000 2.735 64 W HA 0.316 4.978 4.660 0.003 0.000 0.264 64 W C 0.491 177.008 176.519 -0.004 0.000 1.233 64 W CA 0.004 57.376 57.345 0.046 0.000 1.408 64 W CB 0.294 29.800 29.460 0.077 0.000 1.038 64 W HN -0.005 nan 8.180 nan 0.000 0.603 65 c N -0.534 118.169 118.600 0.173 0.000 3.080 65 c HA 0.676 5.249 4.570 0.004 0.000 0.307 65 c C -0.652 173.436 174.090 -0.004 0.000 1.311 65 c CA -1.304 55.062 56.329 0.061 0.000 1.533 65 c CB 1.033 43.564 42.510 0.035 0.000 1.970 65 c HN 0.153 nan 8.230 nan 0.000 0.467 66 N N 0.899 119.578 118.700 -0.035 0.000 2.424 66 N HA 0.482 5.225 4.740 0.004 0.000 0.271 66 N C -0.035 175.444 175.510 -0.051 0.000 0.985 66 N CA -0.104 52.925 53.050 -0.035 0.000 0.921 66 N CB 1.061 39.533 38.487 -0.024 0.000 1.149 66 N HN 0.857 nan 8.380 nan 0.000 0.492 67 D N 1.990 122.381 120.400 -0.016 0.000 2.469 67 D HA 0.192 4.835 4.640 0.004 0.000 0.215 67 D C 1.151 177.468 176.300 0.028 0.000 1.154 67 D CA 0.171 54.173 54.000 0.004 0.000 0.832 67 D CB -0.383 40.473 40.800 0.093 0.000 1.008 67 D HN 0.668 nan 8.370 nan 0.000 0.506 68 G N 2.034 110.843 108.800 0.015 0.000 2.205 68 G HA2 -0.426 3.536 3.960 0.004 0.000 0.269 68 G HA3 -0.426 3.536 3.960 0.004 0.000 0.269 68 G C 0.896 175.809 174.900 0.023 0.000 0.977 68 G CA 1.079 46.187 45.100 0.014 0.000 0.652 68 G HN 0.638 nan 8.290 nan 0.000 0.539 69 K N -0.676 119.750 120.400 0.042 0.000 2.413 69 K HA 0.348 4.670 4.320 0.004 0.000 0.204 69 K C -0.011 176.625 176.600 0.060 0.000 1.041 69 K CA 0.221 56.537 56.287 0.048 0.000 1.082 69 K CB 0.536 33.068 32.500 0.053 0.000 0.871 69 K HN 0.156 nan 8.250 nan 0.000 0.535 70 T N 4.104 118.686 114.554 0.047 0.000 2.738 70 T HA 0.285 4.637 4.350 0.004 0.000 0.298 70 T C -2.660 172.032 174.700 -0.012 0.000 0.962 70 T CA -1.562 60.554 62.100 0.027 0.000 0.972 70 T CB 1.332 70.206 68.868 0.010 0.000 0.928 70 T HN 0.020 nan 8.240 nan 0.000 0.474 71 P HA 0.202 nan 4.420 nan 0.000 0.262 71 P C 1.052 178.322 177.300 -0.051 0.000 1.199 71 P CA 0.644 63.730 63.100 -0.023 0.000 0.763 71 P CB 0.158 31.850 31.700 -0.014 0.000 0.790 72 G N 2.433 111.204 108.800 -0.047 0.000 2.203 72 G HA2 -0.176 3.787 3.960 0.004 0.000 0.263 72 G HA3 -0.176 3.787 3.960 0.004 0.000 0.263 72 G C 0.507 175.350 174.900 -0.095 0.000 1.012 72 G CA 0.049 45.114 45.100 -0.059 0.000 0.749 72 G HN 0.845 nan 8.290 nan 0.000 0.512 73 A N -1.158 121.597 122.820 -0.108 0.000 2.313 73 A HA 0.858 5.181 4.320 0.004 0.000 0.261 73 A C 0.878 178.383 177.584 -0.133 0.000 1.090 73 A CA 0.349 52.289 52.037 -0.161 0.000 0.807 73 A CB 0.977 19.889 19.000 -0.147 0.000 1.055 73 A HN 1.859 nan 8.150 nan 0.000 0.492 74 V N -1.240 118.571 119.914 -0.172 0.000 3.166 74 V HA 0.770 4.893 4.120 0.004 0.000 0.317 74 V C -0.303 175.693 176.094 -0.163 0.000 1.136 74 V CA -0.854 61.359 62.300 -0.145 0.000 1.035 74 V CB 2.010 33.748 31.823 -0.140 0.000 1.110 74 V HN 0.828 nan 8.190 nan 0.000 0.450 75 N N 0.116 118.706 118.700 -0.183 0.000 2.752 75 N HA 0.524 5.266 4.740 0.004 0.000 0.260 75 N C 0.471 175.741 175.510 -0.400 0.000 1.562 75 N CA 0.222 53.151 53.050 -0.203 0.000 0.788 75 N CB 0.998 39.396 38.487 -0.147 0.000 1.192 75 N HN 1.011 nan 8.380 nan 0.000 0.503 76 A N 0.134 122.796 122.820 -0.265 0.000 2.067 76 A HA -0.057 4.265 4.320 0.004 0.000 0.219 76 A C 1.778 179.340 177.584 -0.037 0.000 1.158 76 A CA 0.956 52.877 52.037 -0.194 0.000 0.661 76 A CB -0.367 18.582 19.000 -0.083 0.000 0.801 76 A HN 0.642 nan 8.150 nan 0.000 0.452 77 c N -1.913 116.731 118.600 0.074 0.000 2.696 77 c HA 0.241 4.813 4.570 0.004 0.000 0.264 77 c C 0.605 174.779 174.090 0.140 0.000 1.288 77 c CA 0.004 56.429 56.329 0.161 0.000 1.717 77 c CB -1.753 40.874 42.510 0.195 0.000 1.893 77 c HN 0.808 nan 8.230 nan 0.000 0.577 78 H N -0.499 118.628 119.070 0.095 0.000 2.677 78 H HA -0.141 4.418 4.556 0.004 0.000 0.321 78 H C -0.525 174.829 175.328 0.043 0.000 1.171 78 H CA 0.544 56.625 56.048 0.055 0.000 1.139 78 H CB -1.629 28.160 29.762 0.046 0.000 1.515 78 H HN 0.461 nan 8.280 nan 0.000 0.423 79 L N -0.350 120.923 121.223 0.084 0.000 2.424 79 L HA 0.429 4.771 4.340 0.004 0.000 0.258 79 L C 0.275 177.150 176.870 0.008 0.000 0.995 79 L CA -0.958 53.914 54.840 0.053 0.000 0.821 79 L CB 2.190 44.281 42.059 0.052 0.000 1.383 79 L HN 0.237 nan 8.230 nan 0.000 0.410 80 S N -0.252 115.441 115.700 -0.012 0.000 2.576 80 S HA 0.075 4.548 4.470 0.004 0.000 0.276 80 S C 1.097 175.629 174.600 -0.114 0.000 1.339 80 S CA -0.629 57.539 58.200 -0.053 0.000 1.039 80 S CB 0.980 64.156 63.200 -0.040 0.000 0.902 80 S HN 0.720 nan 8.310 nan 0.000 0.516 81 c N 3.444 121.903 118.600 -0.234 0.000 2.419 81 c HA -0.017 4.555 4.570 0.004 0.000 0.283 81 c C 3.037 176.885 174.090 -0.402 0.000 1.373 81 c CA 0.961 56.995 56.329 -0.492 0.000 1.781 81 c CB -1.945 39.882 42.510 -1.140 0.000 1.886 81 c HN 1.007 nan 8.230 nan 0.000 0.520 82 S N 1.228 116.796 115.700 -0.221 0.000 2.383 82 S HA -0.161 4.311 4.470 0.004 0.000 0.229 82 S C 2.024 176.597 174.600 -0.044 0.000 1.030 82 S CA 1.556 59.700 58.200 -0.093 0.000 1.002 82 S CB -0.267 62.906 63.200 -0.045 0.000 0.829 82 S HN 0.648 nan 8.310 nan 0.000 0.467 83 A N 0.950 123.744 122.820 -0.043 0.000 2.070 83 A HA 0.117 4.439 4.320 0.004 0.000 0.220 83 A C 1.881 179.474 177.584 0.015 0.000 1.159 83 A CA 1.084 53.117 52.037 -0.005 0.000 0.656 83 A CB -0.555 18.447 19.000 0.003 0.000 0.800 83 A HN 0.620 nan 8.150 nan 0.000 0.453 84 L N -1.043 120.185 121.223 0.008 0.000 2.612 84 L HA 0.193 4.535 4.340 0.004 0.000 0.230 84 L C 0.955 177.885 176.870 0.101 0.000 1.140 84 L CA 0.079 54.960 54.840 0.069 0.000 0.896 84 L CB -0.060 42.063 42.059 0.108 0.000 1.065 84 L HN 0.315 nan 8.230 nan 0.000 0.447 85 L N -0.961 120.309 121.223 0.077 0.000 2.959 85 L HA 0.222 4.564 4.340 0.004 0.000 0.259 85 L C 0.509 177.417 176.870 0.063 0.000 1.185 85 L CA -0.124 54.773 54.840 0.095 0.000 0.998 85 L CB 0.411 42.543 42.059 0.120 0.000 1.337 85 L HN 0.277 nan 8.230 nan 0.000 0.555 86 Q N -0.013 119.817 119.800 0.050 0.000 2.368 86 Q HA 0.036 4.378 4.340 0.004 0.000 0.237 86 Q C 0.109 176.138 176.000 0.048 0.000 0.987 86 Q CA -0.390 55.436 55.803 0.039 0.000 0.896 86 Q CB 1.283 30.040 28.738 0.031 0.000 1.241 86 Q HN -0.004 nan 8.270 nan 0.000 0.485 87 D N 0.268 120.686 120.400 0.030 0.000 2.149 87 D HA -0.106 4.537 4.640 0.004 0.000 0.201 87 D C 0.184 176.526 176.300 0.070 0.000 0.972 87 D CA 0.946 54.957 54.000 0.019 0.000 0.835 87 D CB 0.094 40.873 40.800 -0.036 0.000 0.966 87 D HN 0.352 nan 8.370 nan 0.000 0.476 88 N N 1.140 119.873 118.700 0.056 0.000 2.411 88 N HA 0.018 4.760 4.740 0.004 0.000 0.259 88 N C 0.733 176.287 175.510 0.073 0.000 1.103 88 N CA -0.087 53.006 53.050 0.073 0.000 0.954 88 N CB 0.789 39.298 38.487 0.037 0.000 1.085 88 N HN 0.142 nan 8.380 nan 0.000 0.485 89 I N 1.563 122.184 120.570 0.086 0.000 3.810 89 I HA 0.202 4.375 4.170 0.004 0.000 0.322 89 I C 1.548 177.663 176.117 -0.004 0.000 1.288 89 I CA -0.319 60.994 61.300 0.022 0.000 1.143 89 I CB 0.042 38.001 38.000 -0.068 0.000 1.012 89 I HN 0.336 nan 8.210 nan 0.000 0.423 90 A N 1.986 124.806 122.820 -0.001 0.000 1.873 90 A HA -0.234 4.088 4.320 0.004 0.000 0.218 90 A C 1.966 179.539 177.584 -0.018 0.000 1.193 90 A CA 2.338 54.362 52.037 -0.022 0.000 0.629 90 A CB -0.672 18.320 19.000 -0.014 0.000 0.826 90 A HN 0.503 nan 8.150 nan 0.000 0.447 91 D N -0.169 120.233 120.400 0.004 0.000 2.144 91 D HA -0.057 4.585 4.640 0.004 0.000 0.199 91 D C 2.240 178.558 176.300 0.031 0.000 0.984 91 D CA 1.498 55.507 54.000 0.014 0.000 0.834 91 D CB -0.441 40.373 40.800 0.023 0.000 0.955 91 D HN 0.438 nan 8.370 nan 0.000 0.465 92 A N 0.599 123.453 122.820 0.056 0.000 1.933 92 A HA -0.130 4.192 4.320 0.004 0.000 0.218 92 A C 2.542 180.215 177.584 0.148 0.000 1.175 92 A CA 1.101 53.217 52.037 0.133 0.000 0.628 92 A CB -0.664 18.413 19.000 0.128 0.000 0.814 92 A HN 0.148 nan 8.150 nan 0.000 0.444 93 V N -0.248 119.698 119.914 0.054 0.000 2.358 93 V HA -0.214 3.908 4.120 0.004 0.000 0.246 93 V C 3.051 179.003 176.094 -0.236 0.000 1.047 93 V CA 1.783 64.009 62.300 -0.122 0.000 1.035 93 V CB -1.125 30.589 31.823 -0.182 0.000 0.658 93 V HN 0.615 nan 8.190 nan 0.000 0.452 94 A N -1.169 121.566 122.820 -0.141 0.000 1.908 94 A HA -0.310 4.012 4.320 0.004 0.000 0.218 94 A C 2.413 179.933 177.584 -0.107 0.000 1.181 94 A CA 2.250 54.207 52.037 -0.132 0.000 0.627 94 A CB -1.189 17.779 19.000 -0.054 0.000 0.818 94 A HN 0.604 nan 8.150 nan 0.000 0.445 95 c N -0.953 117.617 118.600 -0.050 0.000 2.466 95 c HA 0.203 4.775 4.570 0.004 0.000 0.278 95 c C 3.169 177.189 174.090 -0.118 0.000 1.288 95 c CA 0.976 57.290 56.329 -0.024 0.000 1.722 95 c CB -1.281 41.263 42.510 0.057 0.000 2.017 95 c HN 0.673 nan 8.230 nan 0.000 0.488 96 A N 0.115 122.846 122.820 -0.149 0.000 1.972 96 A HA -0.158 4.165 4.320 0.004 0.000 0.219 96 A C 2.192 179.695 177.584 -0.135 0.000 1.169 96 A CA 1.669 53.599 52.037 -0.179 0.000 0.635 96 A CB -0.503 18.058 19.000 -0.732 0.000 0.810 96 A HN 0.761 nan 8.150 nan 0.000 0.446 97 K N -0.899 119.324 120.400 -0.295 0.000 2.062 97 K HA -0.127 4.196 4.320 0.004 0.000 0.205 97 K C 2.305 178.897 176.600 -0.014 0.000 1.051 97 K CA 1.350 57.461 56.287 -0.292 0.000 0.941 97 K CB -0.116 31.963 32.500 -0.702 0.000 0.719 97 K HN 0.336 nan 8.250 nan 0.000 0.440 98 R N 1.374 121.838 120.500 -0.060 0.000 2.081 98 R HA -0.102 4.241 4.340 0.004 0.000 0.235 98 R C 1.825 178.056 176.300 -0.115 0.000 1.131 98 R CA 1.389 57.495 56.100 0.009 0.000 0.960 98 R CB -0.773 29.571 30.300 0.074 0.000 0.856 98 R HN -0.039 nan 8.270 nan 0.000 0.436 99 V N 0.651 120.292 119.914 -0.455 0.000 2.295 99 V HA -0.226 3.897 4.120 0.004 0.000 0.246 99 V C 2.262 178.152 176.094 -0.339 0.000 1.049 99 V CA 1.850 63.605 62.300 -0.909 0.000 1.024 99 V CB -0.656 30.454 31.823 -1.187 0.000 0.648 99 V HN 0.463 nan 8.190 nan 0.000 0.447 100 V N -1.393 118.482 119.914 -0.065 0.000 3.305 100 V HA -0.035 4.088 4.120 0.004 0.000 0.269 100 V C 2.087 178.220 176.094 0.064 0.000 1.157 100 V CA 1.340 63.666 62.300 0.044 0.000 1.157 100 V CB -1.025 30.913 31.823 0.191 0.000 0.772 100 V HN 0.435 nan 8.190 nan 0.000 0.498 101 R N 0.166 120.717 120.500 0.086 0.000 2.275 101 R HA 0.143 4.486 4.340 0.004 0.000 0.199 101 R C 0.343 176.679 176.300 0.061 0.000 0.989 101 R CA 0.258 56.411 56.100 0.089 0.000 1.016 101 R CB -0.058 30.320 30.300 0.130 0.000 0.918 101 R HN 0.533 nan 8.270 nan 0.000 0.473 102 D N 0.191 120.626 120.400 0.058 0.000 2.377 102 D HA 0.055 4.697 4.640 0.004 0.000 0.245 102 D C -1.189 175.118 176.300 0.011 0.000 1.196 102 D CA -1.807 52.235 54.000 0.071 0.000 0.962 102 D CB 0.711 41.611 40.800 0.166 0.000 1.127 102 D HN -0.147 nan 8.370 nan 0.000 0.471 103 P HA -0.223 nan 4.420 nan 0.000 0.218 103 P C 0.609 177.888 177.300 -0.036 0.000 1.150 103 P CA 1.547 64.636 63.100 -0.019 0.000 0.841 103 P CB 0.320 32.008 31.700 -0.021 0.000 0.784 104 Q N -1.236 118.534 119.800 -0.050 0.000 2.376 104 Q HA 0.209 4.552 4.340 0.004 0.000 0.206 104 Q C 1.418 177.355 176.000 -0.104 0.000 0.921 104 Q CA 0.481 56.243 55.803 -0.068 0.000 0.911 104 Q CB 0.038 28.734 28.738 -0.071 0.000 1.032 104 Q HN 0.275 nan 8.270 nan 0.000 0.510 105 G N 1.575 110.309 108.800 -0.110 0.000 2.550 105 G HA2 -0.374 3.588 3.960 0.004 0.000 0.277 105 G HA3 -0.374 3.588 3.960 0.004 0.000 0.277 105 G C 0.507 175.279 174.900 -0.213 0.000 1.190 105 G CA 0.102 45.114 45.100 -0.147 0.000 0.971 105 G HN 0.291 nan 8.290 nan 0.000 0.559 106 I N 1.799 122.124 120.570 -0.408 0.000 2.567 106 I HA 0.002 4.174 4.170 0.004 0.000 0.257 106 I C 2.643 178.458 176.117 -0.503 0.000 1.184 106 I CA 1.926 62.830 61.300 -0.660 0.000 1.451 106 I CB -0.332 36.857 38.000 -1.352 0.000 1.089 106 I HN 0.496 nan 8.210 nan 0.000 0.441 107 R N 0.205 120.492 120.500 -0.354 0.000 2.328 107 R HA -0.016 4.326 4.340 0.004 0.000 0.207 107 R C 2.249 178.572 176.300 0.038 0.000 1.056 107 R CA 0.757 56.846 56.100 -0.019 0.000 1.016 107 R CB -0.462 29.856 30.300 0.030 0.000 0.872 107 R HN 0.447 nan 8.270 nan 0.000 0.471 108 A N 0.958 123.733 122.820 -0.075 0.000 1.948 108 A HA -0.155 4.168 4.320 0.004 0.000 0.220 108 A C 0.453 177.936 177.584 -0.170 0.000 1.177 108 A CA 0.827 52.729 52.037 -0.225 0.000 0.636 108 A CB -0.289 18.367 19.000 -0.573 0.000 0.815 108 A HN 0.313 nan 8.150 nan 0.000 0.449 109 W N -0.008 121.304 121.300 0.020 0.000 2.331 109 W HA 0.374 5.036 4.660 0.003 0.000 0.306 109 W C 0.789 177.397 176.519 0.148 0.000 1.162 109 W CA -0.752 56.653 57.345 0.099 0.000 1.232 109 W CB 1.048 30.580 29.460 0.120 0.000 1.235 109 W HN 0.009 nan 8.180 nan 0.000 0.479 110 V N 3.731 123.825 119.914 0.299 0.000 2.392 110 V HA -0.336 3.786 4.120 0.004 0.000 0.249 110 V C 2.319 178.534 176.094 0.202 0.000 1.059 110 V CA 2.498 64.923 62.300 0.209 0.000 1.051 110 V CB -1.136 30.768 31.823 0.136 0.000 0.658 110 V HN 0.750 nan 8.190 nan 0.000 0.455 111 A N -0.799 122.169 122.820 0.247 0.000 1.940 111 A HA -0.295 4.027 4.320 0.004 0.000 0.219 111 A C 1.946 179.602 177.584 0.120 0.000 1.176 111 A CA 2.025 54.161 52.037 0.166 0.000 0.631 111 A CB -0.902 18.240 19.000 0.236 0.000 0.814 111 A HN 0.747 nan 8.150 nan 0.000 0.446 112 W N 0.771 122.112 121.300 0.068 0.000 2.355 112 W HA -0.188 4.474 4.660 0.004 0.000 0.309 112 W C 2.372 178.868 176.519 -0.037 0.000 1.206 112 W CA 2.035 59.378 57.345 -0.002 0.000 1.284 112 W CB -0.155 29.317 29.460 0.020 0.000 1.145 112 W HN 0.267 nan 8.180 nan 0.000 0.502 113 R N -0.094 120.514 120.500 0.181 0.000 2.105 113 R HA -0.183 4.159 4.340 0.004 0.000 0.239 113 R C 1.862 178.039 176.300 -0.205 0.000 1.135 113 R CA 1.677 57.763 56.100 -0.024 0.000 0.967 113 R CB -0.737 29.635 30.300 0.120 0.000 0.861 113 R HN 0.242 nan 8.270 nan 0.000 0.442 114 N N 0.231 118.831 118.700 -0.167 0.000 2.135 114 N HA -0.072 4.671 4.740 0.004 0.000 0.186 114 N C 1.443 176.726 175.510 -0.377 0.000 1.027 114 N CA 1.123 54.037 53.050 -0.227 0.000 0.849 114 N CB 0.033 38.413 38.487 -0.180 0.000 1.002 114 N HN 0.139 nan 8.380 nan 0.000 0.425 115 R N -0.807 119.386 120.500 -0.511 0.000 2.397 115 R HA 0.333 4.675 4.340 0.004 0.000 0.241 115 R C 0.877 176.835 176.300 -0.569 0.000 0.914 115 R CA 0.100 55.758 56.100 -0.736 0.000 1.071 115 R CB -0.052 29.349 30.300 -1.499 0.000 1.116 115 R HN 0.288 nan 8.270 nan 0.000 0.524 116 c N -0.471 117.738 118.600 -0.650 0.000 3.054 116 c HA 0.186 4.758 4.570 0.004 0.000 0.527 116 c C 1.175 174.688 174.090 -0.962 0.000 1.347 116 c CA -0.422 55.461 56.329 -0.744 0.000 2.453 116 c CB 0.175 42.104 42.510 -0.969 0.000 3.406 116 c HN 0.372 nan 8.230 nan 0.000 0.562 117 Q N 2.078 121.049 119.800 -1.382 0.000 2.330 117 Q HA 0.063 4.405 4.340 0.004 0.000 0.279 117 Q C 0.028 175.739 176.000 -0.480 0.000 1.024 117 Q CA 0.886 56.010 55.803 -1.132 0.000 0.900 117 Q CB -0.069 28.115 28.738 -0.923 0.000 1.221 117 Q HN 0.650 nan 8.270 nan 0.000 0.396 118 N N 1.440 119.974 118.700 -0.277 0.000 2.753 118 N HA -0.238 4.504 4.740 0.004 0.000 0.251 118 N C -0.992 174.437 175.510 -0.135 0.000 1.097 118 N CA 0.752 53.713 53.050 -0.148 0.000 0.786 118 N CB -0.397 38.016 38.487 -0.123 0.000 1.137 118 N HN 0.567 nan 8.380 nan 0.000 0.566 119 R N 0.150 120.553 120.500 -0.161 0.000 2.902 119 R HA 0.298 4.641 4.340 0.004 0.000 0.258 119 R C -0.809 175.468 176.300 -0.039 0.000 1.071 119 R CA -0.859 55.179 56.100 -0.104 0.000 1.024 119 R CB 0.848 31.067 30.300 -0.135 0.000 1.184 119 R HN -0.034 nan 8.270 nan 0.000 0.492 120 D N 1.921 122.319 120.400 -0.004 0.000 2.352 120 D HA 0.072 4.714 4.640 0.004 0.000 0.245 120 D C 0.639 176.990 176.300 0.085 0.000 1.224 120 D CA -0.080 53.938 54.000 0.030 0.000 0.879 120 D CB 1.285 42.093 40.800 0.014 0.000 1.057 120 D HN 0.379 nan 8.370 nan 0.000 0.491 121 V N 2.044 122.040 119.914 0.137 0.000 3.483 121 V HA 0.218 4.341 4.120 0.004 0.000 0.301 121 V C 1.971 178.232 176.094 0.278 0.000 1.389 121 V CA -0.173 62.306 62.300 0.300 0.000 1.101 121 V CB -0.328 31.679 31.823 0.307 0.000 0.971 121 V HN 0.317 nan 8.190 nan 0.000 0.434 122 R N 1.938 122.518 120.500 0.134 0.000 2.117 122 R HA -0.248 4.095 4.340 0.004 0.000 0.243 122 R C 2.431 178.768 176.300 0.060 0.000 1.143 122 R CA 2.292 58.449 56.100 0.095 0.000 0.968 122 R CB -0.437 29.894 30.300 0.051 0.000 0.863 122 R HN 0.889 nan 8.270 nan 0.000 0.444 123 Q N -0.182 119.599 119.800 -0.033 0.000 2.197 123 Q HA -0.236 4.106 4.340 0.004 0.000 0.207 123 Q C 1.214 177.126 176.000 -0.147 0.000 0.984 123 Q CA 1.846 57.561 55.803 -0.146 0.000 0.869 123 Q CB -0.523 28.038 28.738 -0.295 0.000 0.906 123 Q HN 0.444 nan 8.270 nan 0.000 0.426 124 Y N 0.990 121.346 120.300 0.093 0.000 2.352 124 Y HA -0.054 4.498 4.550 0.003 0.000 0.292 124 Y C 2.174 178.115 175.900 0.069 0.000 1.136 124 Y CA 1.121 59.285 58.100 0.106 0.000 1.227 124 Y CB 0.301 38.850 38.460 0.149 0.000 0.991 124 Y HN 0.254 nan 8.280 nan 0.000 0.545 125 V N -3.496 116.528 119.914 0.184 0.000 3.528 125 V HA 0.223 4.345 4.120 0.004 0.000 0.294 125 V C 0.233 176.369 176.094 0.070 0.000 1.404 125 V CA -0.403 61.968 62.300 0.117 0.000 1.065 125 V CB -0.152 31.742 31.823 0.118 0.000 0.904 125 V HN -0.042 nan 8.190 nan 0.000 0.435 126 Q N 2.176 122.008 119.800 0.053 0.000 2.244 126 Q HA 0.373 4.715 4.340 0.004 0.000 0.278 126 Q C 1.389 177.403 176.000 0.024 0.000 1.093 126 Q CA 1.266 57.087 55.803 0.030 0.000 0.916 126 Q CB 0.486 29.231 28.738 0.012 0.000 1.159 126 Q HN 1.018 nan 8.270 nan 0.000 0.384 127 G N 2.227 111.040 108.800 0.022 0.000 2.148 127 G HA2 -0.312 3.650 3.960 0.004 0.000 0.254 127 G HA3 -0.312 3.650 3.960 0.004 0.000 0.254 127 G C 0.694 175.605 174.900 0.018 0.000 0.981 127 G CA 0.191 45.302 45.100 0.018 0.000 0.670 127 G HN 0.674 nan 8.290 nan 0.000 0.528 128 c N 0.309 118.923 118.600 0.023 0.000 2.618 128 c HA 0.536 5.109 4.570 0.004 0.000 0.264 128 c C 2.321 176.422 174.090 0.018 0.000 1.334 128 c CA 0.548 56.888 56.329 0.020 0.000 1.731 128 c CB -0.923 41.600 42.510 0.022 0.000 1.852 128 c HN 2.068 nan 8.230 nan 0.000 0.566 129 G N 1.351 110.163 108.800 0.020 0.000 2.176 129 G HA2 -0.170 3.792 3.960 0.004 0.000 0.252 129 G HA3 -0.170 3.792 3.960 0.004 0.000 0.252 129 G C 0.073 174.985 174.900 0.020 0.000 1.024 129 G CA 0.621 45.731 45.100 0.018 0.000 0.755 129 G HN 0.896 nan 8.290 nan 0.000 0.507 130 V N 0.000 119.930 119.914 0.026 0.000 2.409 130 V HA 0.000 4.122 4.120 0.004 0.000 0.244 130 V CA 0.000 62.318 62.300 0.030 0.000 1.235 130 V CB 0.000 31.844 31.823 0.035 0.000 1.184 130 V HN 0.000 nan 8.190 nan 0.000 0.556