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 2h71_1_A DATA FIRST_RESID 2 DATA SEQUENCE DKIIHLTDDS FDTDVLKADG AILVDFWAEW CGPCKMIAPI LDEIAEEYQG DATA SEQUENCE KLTVAKLNID QNPGTAPKYG IRGIPTLLLF KNGEVAATKV GALSKGQLKE DATA SEQUENCE FLDANLA 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 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.309 176.300 0.015 0.000 2.045 2 D CA 0.000 54.020 54.000 0.034 0.000 0.868 2 D CB 0.000 40.809 40.800 0.015 0.000 0.688 3 K N 0.552 120.947 120.400 -0.009 0.000 2.373 3 K HA 0.407 4.728 4.320 0.000 0.000 0.200 3 K C 0.644 177.204 176.600 -0.067 0.000 1.054 3 K CA -0.105 56.166 56.287 -0.026 0.000 1.065 3 K CB 1.716 34.206 32.500 -0.018 0.000 0.886 3 K HN 0.117 nan 8.250 nan 0.000 0.546 4 I N 2.292 122.797 120.570 -0.109 0.000 2.496 4 I HA 0.072 4.242 4.170 0.000 0.000 0.285 4 I C 0.115 176.030 176.117 -0.337 0.000 1.080 4 I CA -0.315 60.848 61.300 -0.229 0.000 1.404 4 I CB 0.731 38.560 38.000 -0.285 0.000 1.403 4 I HN -0.048 nan 8.210 nan 0.000 0.539 5 I N 6.458 126.851 120.570 -0.295 0.000 2.352 5 I HA 0.088 4.258 4.170 0.000 0.000 0.290 5 I C -0.290 175.620 176.117 -0.346 0.000 1.036 5 I CA -0.407 60.746 61.300 -0.245 0.000 1.336 5 I CB 0.230 38.142 38.000 -0.148 0.000 1.407 5 I HN 0.489 nan 8.210 nan 0.000 0.497 6 H N 6.613 125.678 119.070 -0.009 0.000 2.872 6 H HA 0.373 4.929 4.556 0.000 0.000 0.273 6 H C -0.290 175.054 175.328 0.027 0.000 1.205 6 H CA -0.348 55.714 56.048 0.023 0.000 1.342 6 H CB 0.178 29.960 29.762 0.033 0.000 1.469 6 H HN 0.408 nan 8.280 nan 0.000 0.487 7 L N 2.350 123.623 121.223 0.082 0.000 2.453 7 L HA 0.336 4.676 4.340 0.000 0.000 0.261 7 L C 0.903 177.838 176.870 0.107 0.000 1.179 7 L CA -0.345 54.542 54.840 0.079 0.000 0.813 7 L CB 0.830 42.942 42.059 0.089 0.000 1.110 7 L HN 0.635 nan 8.230 nan 0.000 0.466 8 T N -3.866 110.756 114.554 0.112 0.000 2.916 8 T HA 0.273 4.623 4.350 0.000 0.000 0.292 8 T C 0.367 175.139 174.700 0.120 0.000 1.064 8 T CA -0.809 61.347 62.100 0.094 0.000 1.011 8 T CB 1.815 70.725 68.868 0.070 0.000 1.152 8 T HN 0.478 nan 8.240 nan 0.000 0.510 9 D N 0.957 121.401 120.400 0.074 0.000 2.269 9 D HA -0.172 4.468 4.640 0.000 0.000 0.191 9 D C 1.627 177.995 176.300 0.114 0.000 1.007 9 D CA 1.960 56.001 54.000 0.067 0.000 0.855 9 D CB -0.221 40.600 40.800 0.036 0.000 0.979 9 D HN 0.694 nan 8.370 nan 0.000 0.452 10 D N -0.609 119.842 120.400 0.086 0.000 2.178 10 D HA -0.102 4.538 4.640 0.000 0.000 0.201 10 D C 1.909 178.265 176.300 0.093 0.000 0.980 10 D CA 1.293 55.342 54.000 0.080 0.000 0.842 10 D CB -0.255 40.577 40.800 0.053 0.000 0.948 10 D HN 0.279 nan 8.370 nan 0.000 0.472 11 S N -0.635 115.125 115.700 0.100 0.000 2.593 11 S HA -0.017 4.453 4.470 0.000 0.000 0.217 11 S C 1.647 176.292 174.600 0.075 0.000 0.966 11 S CA -0.457 57.785 58.200 0.070 0.000 0.914 11 S CB -0.332 62.895 63.200 0.046 0.000 0.776 11 S HN 0.114 nan 8.310 nan 0.000 0.523 12 F N 2.838 122.784 119.950 -0.007 0.000 2.084 12 F HA -0.009 4.518 4.527 0.000 0.000 0.296 12 F C 1.961 177.744 175.800 -0.029 0.000 1.111 12 F CA 1.833 59.819 58.000 -0.024 0.000 1.224 12 F CB -0.745 38.271 39.000 0.027 0.000 0.991 12 F HN 0.304 nan 8.300 nan 0.000 0.471 13 D N -0.631 119.848 120.400 0.132 0.000 2.177 13 D HA -0.258 4.382 4.640 0.000 0.000 0.189 13 D C 2.093 178.341 176.300 -0.087 0.000 1.002 13 D CA 2.834 56.853 54.000 0.032 0.000 0.845 13 D CB -0.423 40.429 40.800 0.088 0.000 0.960 13 D HN 0.304 nan 8.370 nan 0.000 0.447 14 T N -0.189 114.330 114.554 -0.058 0.000 2.708 14 T HA -0.134 4.216 4.350 0.000 0.000 0.266 14 T C 1.278 175.898 174.700 -0.134 0.000 1.037 14 T CA 1.553 63.609 62.100 -0.073 0.000 1.146 14 T CB -0.405 68.441 68.868 -0.037 0.000 0.865 14 T HN 0.197 nan 8.240 nan 0.000 0.435 15 D N 0.207 120.499 120.400 -0.179 0.000 2.224 15 D HA 0.014 4.654 4.640 0.000 0.000 0.205 15 D C 2.009 178.100 176.300 -0.349 0.000 0.965 15 D CA 0.592 54.460 54.000 -0.221 0.000 0.852 15 D CB -0.000 40.681 40.800 -0.198 0.000 0.947 15 D HN 0.295 nan 8.370 nan 0.000 0.494 16 V N -0.210 119.381 119.914 -0.538 0.000 2.950 16 V HA 0.064 4.184 4.120 0.000 0.000 0.231 16 V C 2.372 178.164 176.094 -0.502 0.000 1.205 16 V CA 0.116 61.968 62.300 -0.746 0.000 1.239 16 V CB -0.166 30.741 31.823 -1.527 0.000 1.050 16 V HN 0.035 nan 8.190 nan 0.000 0.498 17 L N -0.041 120.950 121.223 -0.386 0.000 2.109 17 L HA -0.006 4.334 4.340 0.000 0.000 0.207 17 L C 2.067 178.893 176.870 -0.073 0.000 1.086 17 L CA 1.158 55.919 54.840 -0.132 0.000 0.760 17 L CB -0.392 41.663 42.059 -0.006 0.000 0.910 17 L HN 0.237 nan 8.230 nan 0.000 0.437 18 K N 0.446 120.790 120.400 -0.094 0.000 2.417 18 K HA 0.276 4.596 4.320 0.000 0.000 0.196 18 K C 0.426 176.988 176.600 -0.063 0.000 1.023 18 K CA 0.011 56.265 56.287 -0.055 0.000 1.122 18 K CB 0.241 32.717 32.500 -0.041 0.000 0.850 18 K HN 0.098 nan 8.250 nan 0.000 0.521 19 A N 1.729 124.492 122.820 -0.095 0.000 2.409 19 A HA 0.081 4.401 4.320 0.000 0.000 0.262 19 A C -0.184 177.373 177.584 -0.045 0.000 1.113 19 A CA -0.291 51.697 52.037 -0.081 0.000 0.790 19 A CB 0.206 19.134 19.000 -0.119 0.000 1.046 19 A HN 0.043 nan 8.150 nan 0.000 0.496 20 D N 1.738 122.119 120.400 -0.031 0.000 2.551 20 D HA 0.469 5.109 4.640 0.000 0.000 0.223 20 D C 0.634 176.927 176.300 -0.011 0.000 1.144 20 D CA 1.614 55.605 54.000 -0.015 0.000 1.025 20 D CB -0.446 40.347 40.800 -0.012 0.000 1.085 20 D HN 0.958 nan 8.370 nan 0.000 0.506 21 G N 0.591 109.387 108.800 -0.006 0.000 2.339 21 G HA2 0.412 4.372 3.960 0.000 0.000 0.275 21 G HA3 0.412 4.372 3.960 0.000 0.000 0.275 21 G C -1.384 173.524 174.900 0.012 0.000 1.323 21 G CA -0.275 44.827 45.100 0.003 0.000 0.927 21 G HN 0.457 nan 8.290 nan 0.000 0.486 22 A N -0.344 122.488 122.820 0.020 0.000 2.274 22 A HA 0.800 5.120 4.320 0.000 0.000 0.309 22 A C -0.331 177.272 177.584 0.032 0.000 1.226 22 A CA -0.293 51.769 52.037 0.041 0.000 0.853 22 A CB 0.205 19.227 19.000 0.037 0.000 1.146 22 A HN 0.969 nan 8.150 nan 0.000 0.518 23 I N 2.715 123.325 120.570 0.067 0.000 2.418 23 I HA 0.224 4.394 4.170 0.000 0.000 0.287 23 I C -0.647 175.564 176.117 0.157 0.000 1.008 23 I CA -0.599 60.714 61.300 0.022 0.000 1.104 23 I CB 1.932 39.841 38.000 -0.152 0.000 1.264 23 I HN 0.528 nan 8.210 nan 0.000 0.438 24 L N 8.719 129.995 121.223 0.088 0.000 2.312 24 L HA 0.367 4.707 4.340 0.000 0.000 0.287 24 L C -0.376 176.548 176.870 0.090 0.000 1.091 24 L CA 0.020 54.933 54.840 0.122 0.000 0.846 24 L CB 0.511 42.594 42.059 0.041 0.000 1.219 24 L HN 0.324 nan 8.230 nan 0.000 0.439 25 V N 4.332 124.368 119.914 0.204 0.000 2.498 25 V HA 0.220 4.340 4.120 0.000 0.000 0.279 25 V C -0.118 176.022 176.094 0.076 0.000 1.048 25 V CA -0.586 61.766 62.300 0.087 0.000 0.967 25 V CB 1.464 33.386 31.823 0.165 0.000 0.988 25 V HN 0.717 nan 8.190 nan 0.000 0.473 26 D N 3.986 124.364 120.400 -0.038 0.000 2.373 26 D HA 0.354 4.994 4.640 0.000 0.000 0.227 26 D C -0.835 175.506 176.300 0.068 0.000 1.091 26 D CA -0.258 53.765 54.000 0.038 0.000 0.840 26 D CB 0.537 41.313 40.800 -0.039 0.000 1.060 26 D HN 0.282 nan 8.370 nan 0.000 0.502 27 F N 5.520 125.583 119.950 0.189 0.000 2.390 27 F HA 0.401 4.928 4.527 0.000 0.000 0.361 27 F C 0.075 175.989 175.800 0.189 0.000 1.124 27 F CA -0.510 57.593 58.000 0.172 0.000 1.149 27 F CB 0.502 39.560 39.000 0.096 0.000 1.160 27 F HN 0.331 nan 8.300 nan 0.000 0.501 28 W N 2.541 123.861 121.300 0.033 0.000 3.038 28 W HA 0.900 5.560 4.660 0.000 0.000 0.347 28 W C -1.959 174.443 176.519 -0.196 0.000 1.219 28 W CA -1.868 55.419 57.345 -0.096 0.000 1.142 28 W CB 1.284 30.678 29.460 -0.111 0.000 1.484 28 W HN 0.594 nan 8.180 nan 0.000 0.586 29 A N 0.516 123.018 122.820 -0.531 0.000 2.572 29 A HA 0.453 4.773 4.320 0.000 0.000 0.295 29 A C 0.284 177.444 177.584 -0.706 0.000 1.072 29 A CA -0.058 51.376 52.037 -1.005 0.000 0.691 29 A CB 1.983 20.218 19.000 -1.276 0.000 1.291 29 A HN 0.723 nan 8.150 nan 0.000 0.404 30 E N 0.784 120.629 120.200 -0.591 0.000 2.204 30 E HA -0.126 4.224 4.350 0.000 0.000 0.195 30 E C 1.295 177.874 176.600 -0.034 0.000 0.990 30 E CA 2.347 58.705 56.400 -0.070 0.000 0.821 30 E CB -0.064 29.649 29.700 0.022 0.000 0.750 30 E HN 0.770 nan 8.360 nan 0.000 0.477 31 W N -0.561 120.777 121.300 0.063 0.000 3.180 31 W HA 0.225 4.886 4.660 0.000 0.000 0.254 31 W C 0.040 176.601 176.519 0.068 0.000 1.318 31 W CA -0.334 57.044 57.345 0.054 0.000 1.608 31 W CB -1.258 28.215 29.460 0.022 0.000 1.124 31 W HN 0.086 nan 8.180 nan 0.000 0.694 32 C N 3.529 122.730 119.300 -0.166 0.000 2.281 32 C HA 0.596 5.057 4.460 0.000 0.000 0.336 32 C C 2.098 177.112 174.990 0.040 0.000 1.217 32 C CA 0.423 59.391 59.018 -0.083 0.000 1.730 32 C CB 0.027 27.497 27.740 -0.450 0.000 2.338 32 C HN 0.462 nan 8.230 nan 0.000 0.521 33 G N 6.569 115.431 108.800 0.104 0.000 2.459 33 G HA2 -0.098 3.862 3.960 0.000 0.000 0.217 33 G HA3 -0.098 3.862 3.960 0.000 0.000 0.217 33 G C -0.667 174.256 174.900 0.040 0.000 1.183 33 G CA 1.118 46.262 45.100 0.073 0.000 0.776 33 G HN 0.642 nan 8.290 nan 0.000 0.552 34 P HA -0.044 nan 4.420 nan 0.000 0.216 34 P C 1.900 179.200 177.300 -0.000 0.000 1.150 34 P CA 1.052 64.162 63.100 0.017 0.000 0.837 34 P CB -0.158 31.558 31.700 0.026 0.000 0.786 35 C N -0.230 119.075 119.300 0.009 0.000 2.413 35 C HA -0.139 4.322 4.460 0.000 0.000 0.276 35 C C 2.479 177.436 174.990 -0.055 0.000 1.236 35 C CA 0.955 59.981 59.018 0.013 0.000 1.735 35 C CB -1.465 26.344 27.740 0.114 0.000 2.031 35 C HN 0.291 nan 8.230 nan 0.000 0.474 36 K N 0.957 121.340 120.400 -0.027 0.000 2.148 36 K HA -0.111 4.209 4.320 0.000 0.000 0.204 36 K C 2.079 178.639 176.600 -0.067 0.000 1.050 36 K CA 1.512 57.763 56.287 -0.061 0.000 0.942 36 K CB -0.253 32.242 32.500 -0.008 0.000 0.724 36 K HN 0.700 nan 8.250 nan 0.000 0.446 37 M N 0.271 119.847 119.600 -0.040 0.000 2.229 37 M HA -0.043 4.437 4.480 0.000 0.000 0.264 37 M C 2.018 178.284 176.300 -0.056 0.000 1.063 37 M CA 1.604 56.882 55.300 -0.037 0.000 1.114 37 M CB -0.702 31.887 32.600 -0.018 0.000 1.387 37 M HN 0.098 nan 8.290 nan 0.000 0.420 38 I N -1.139 119.388 120.570 -0.071 0.000 3.059 38 I HA 0.207 4.377 4.170 0.000 0.000 0.270 38 I C 2.475 178.519 176.117 -0.122 0.000 1.238 38 I CA 0.785 62.034 61.300 -0.086 0.000 1.478 38 I CB -0.584 37.367 38.000 -0.083 0.000 1.097 38 I HN 0.231 nan 8.210 nan 0.000 0.455 39 A N 2.953 125.674 122.820 -0.165 0.000 1.892 39 A HA -0.081 4.239 4.320 0.000 0.000 0.218 39 A C 0.401 177.893 177.584 -0.153 0.000 1.188 39 A CA 2.019 53.923 52.037 -0.223 0.000 0.631 39 A CB -2.144 16.677 19.000 -0.299 0.000 0.822 39 A HN 0.491 nan 8.150 nan 0.000 0.447 40 P HA -0.021 nan 4.420 nan 0.000 0.233 40 P C 1.324 178.587 177.300 -0.061 0.000 1.167 40 P CA 0.698 63.753 63.100 -0.075 0.000 0.770 40 P CB -0.087 31.580 31.700 -0.055 0.000 0.837 41 I N -0.636 119.894 120.570 -0.066 0.000 2.406 41 I HA -0.143 4.027 4.170 0.000 0.000 0.249 41 I C 2.499 178.581 176.117 -0.059 0.000 1.122 41 I CA 0.815 62.085 61.300 -0.051 0.000 1.431 41 I CB -0.518 37.452 38.000 -0.049 0.000 1.087 41 I HN -0.164 nan 8.210 nan 0.000 0.424 42 L N 0.360 121.530 121.223 -0.088 0.000 2.079 42 L HA -0.248 4.092 4.340 0.000 0.000 0.210 42 L C 2.124 178.947 176.870 -0.078 0.000 1.081 42 L CA 1.201 55.982 54.840 -0.098 0.000 0.752 42 L CB -0.747 41.228 42.059 -0.141 0.000 0.896 42 L HN 0.269 nan 8.230 nan 0.000 0.433 43 D N 0.157 120.513 120.400 -0.074 0.000 2.123 43 D HA -0.187 4.454 4.640 0.000 0.000 0.196 43 D C 2.142 178.428 176.300 -0.023 0.000 0.992 43 D CA 1.278 55.247 54.000 -0.052 0.000 0.833 43 D CB -0.004 40.766 40.800 -0.049 0.000 0.954 43 D HN 0.435 nan 8.370 nan 0.000 0.455 44 E N -0.050 120.143 120.200 -0.013 0.000 2.107 44 E HA -0.086 4.264 4.350 0.000 0.000 0.191 44 E C 2.188 178.819 176.600 0.052 0.000 0.982 44 E CA 0.154 56.563 56.400 0.016 0.000 0.809 44 E CB 0.197 29.906 29.700 0.016 0.000 0.756 44 E HN 0.202 nan 8.360 nan 0.000 0.459 45 I N 1.313 121.904 120.570 0.035 0.000 2.226 45 I HA -0.224 3.946 4.170 0.000 0.000 0.245 45 I C 2.466 178.639 176.117 0.094 0.000 1.100 45 I CA 1.077 62.412 61.300 0.058 0.000 1.374 45 I CB -1.236 36.715 38.000 -0.081 0.000 1.057 45 I HN 0.013 nan 8.210 nan 0.000 0.413 46 A N 0.056 122.892 122.820 0.027 0.000 1.930 46 A HA -0.222 4.098 4.320 0.000 0.000 0.217 46 A C 2.282 179.896 177.584 0.050 0.000 1.175 46 A CA 1.786 53.837 52.037 0.024 0.000 0.627 46 A CB -0.436 18.550 19.000 -0.024 0.000 0.815 46 A HN 0.377 nan 8.150 nan 0.000 0.443 47 E N 0.368 120.596 120.200 0.047 0.000 2.046 47 E HA -0.118 4.232 4.350 0.000 0.000 0.190 47 E C 1.905 178.535 176.600 0.050 0.000 0.982 47 E CA 1.611 58.033 56.400 0.037 0.000 0.800 47 E CB -0.220 29.493 29.700 0.021 0.000 0.756 47 E HN 0.720 nan 8.360 nan 0.000 0.449 48 E N -1.132 119.122 120.200 0.090 0.000 2.152 48 E HA -0.124 4.226 4.350 0.000 0.000 0.192 48 E C 0.684 177.268 176.600 -0.026 0.000 0.983 48 E CA 0.615 57.043 56.400 0.047 0.000 0.818 48 E CB -0.054 29.696 29.700 0.084 0.000 0.758 48 E HN 0.392 nan 8.360 nan 0.000 0.467 49 Y N 1.472 121.766 120.300 -0.010 0.000 2.746 49 Y HA 0.144 4.694 4.550 0.000 0.000 0.312 49 Y C 0.236 176.128 175.900 -0.013 0.000 1.117 49 Y CA -0.461 57.634 58.100 -0.009 0.000 1.324 49 Y CB 0.242 38.699 38.460 -0.004 0.000 1.173 49 Y HN -0.116 nan 8.280 nan 0.000 0.529 50 Q N 0.389 120.229 119.800 0.066 0.000 2.255 50 Q HA 0.212 4.552 4.340 0.000 0.000 0.280 50 Q C 1.047 177.055 176.000 0.012 0.000 1.068 50 Q CA 1.194 57.016 55.803 0.031 0.000 0.911 50 Q CB 0.517 29.260 28.738 0.008 0.000 1.157 50 Q HN 0.804 nan 8.270 nan 0.000 0.380 51 G N 2.932 111.743 108.800 0.019 0.000 2.284 51 G HA2 -0.259 3.701 3.960 0.000 0.000 0.216 51 G HA3 -0.259 3.701 3.960 0.000 0.000 0.216 51 G C 0.838 175.750 174.900 0.020 0.000 1.009 51 G CA 0.214 45.319 45.100 0.008 0.000 0.625 51 G HN 0.563 nan 8.290 nan 0.000 0.501 52 K N -0.451 119.978 120.400 0.050 0.000 2.190 52 K HA 0.465 4.785 4.320 0.000 0.000 0.202 52 K C 0.851 177.504 176.600 0.089 0.000 1.045 52 K CA 1.428 57.762 56.287 0.079 0.000 0.976 52 K CB 0.223 32.803 32.500 0.134 0.000 0.849 52 K HN 0.645 nan 8.250 nan 0.000 0.468 53 L N -2.458 118.828 121.223 0.105 0.000 2.502 53 L HA 0.550 4.890 4.340 0.000 0.000 0.253 53 L C -0.978 175.910 176.870 0.031 0.000 1.070 53 L CA -0.745 54.130 54.840 0.058 0.000 0.871 53 L CB 1.467 43.555 42.059 0.049 0.000 1.487 53 L HN -0.250 nan 8.230 nan 0.000 0.408 54 T N 0.169 114.719 114.554 -0.006 0.000 2.863 54 T HA 0.760 5.110 4.350 0.000 0.000 0.285 54 T C -0.623 174.044 174.700 -0.054 0.000 1.009 54 T CA -0.542 61.538 62.100 -0.033 0.000 0.989 54 T CB 1.955 70.788 68.868 -0.058 0.000 1.004 54 T HN 0.555 nan 8.240 nan 0.000 0.455 55 V N 2.025 121.896 119.914 -0.072 0.000 2.539 55 V HA 0.831 4.951 4.120 0.000 0.000 0.292 55 V C 0.168 176.178 176.094 -0.140 0.000 1.045 55 V CA -0.604 61.639 62.300 -0.095 0.000 0.945 55 V CB 1.169 32.931 31.823 -0.101 0.000 0.993 55 V HN 1.133 nan 8.190 nan 0.000 0.464 56 A N 4.747 127.481 122.820 -0.145 0.000 2.486 56 A HA 0.850 5.170 4.320 0.000 0.000 0.300 56 A C -0.865 176.628 177.584 -0.152 0.000 1.048 56 A CA -0.901 51.031 52.037 -0.175 0.000 0.696 56 A CB 1.629 20.519 19.000 -0.184 0.000 1.278 56 A HN 0.798 nan 8.150 nan 0.000 0.405 57 K N 0.934 121.256 120.400 -0.131 0.000 2.318 57 K HA 0.728 5.048 4.320 0.000 0.000 0.249 57 K C -1.438 175.214 176.600 0.087 0.000 0.942 57 K CA -0.467 55.812 56.287 -0.014 0.000 0.808 57 K CB 2.754 35.240 32.500 -0.024 0.000 1.189 57 K HN 0.496 nan 8.250 nan 0.000 0.428 58 L N 2.968 124.239 121.223 0.079 0.000 2.490 58 L HA 0.255 4.595 4.340 0.000 0.000 0.256 58 L C -0.928 175.884 176.870 -0.097 0.000 1.089 58 L CA -0.623 54.194 54.840 -0.037 0.000 0.916 58 L CB 0.912 42.803 42.059 -0.281 0.000 1.188 58 L HN 0.699 nan 8.230 nan 0.000 0.476 59 N N 3.913 122.506 118.700 -0.179 0.000 2.452 59 N HA 0.006 4.746 4.740 0.000 0.000 0.266 59 N C 1.080 176.356 175.510 -0.390 0.000 1.209 59 N CA 0.009 52.602 53.050 -0.761 0.000 0.929 59 N CB 1.056 39.046 38.487 -0.828 0.000 1.063 59 N HN 0.759 nan 8.380 nan 0.000 0.472 60 I N 0.133 120.497 120.570 -0.343 0.000 3.291 60 I HA 0.057 4.227 4.170 0.000 0.000 0.279 60 I C 0.613 176.686 176.117 -0.074 0.000 1.294 60 I CA 0.503 61.744 61.300 -0.098 0.000 1.428 60 I CB 0.066 38.069 38.000 0.004 0.000 1.070 60 I HN 0.235 nan 8.210 nan 0.000 0.478 61 D N 1.020 121.337 120.400 -0.139 0.000 2.262 61 D HA -0.055 4.585 4.640 0.000 0.000 0.212 61 D C 2.096 178.360 176.300 -0.060 0.000 0.964 61 D CA 0.894 54.864 54.000 -0.049 0.000 0.875 61 D CB 0.025 40.822 40.800 -0.006 0.000 0.996 61 D HN 0.502 nan 8.370 nan 0.000 0.497 62 Q N 0.166 119.898 119.800 -0.113 0.000 2.187 62 Q HA 0.049 4.389 4.340 0.000 0.000 0.199 62 Q C 0.054 176.030 176.000 -0.040 0.000 0.957 62 Q CA 0.690 56.452 55.803 -0.068 0.000 0.857 62 Q CB 0.409 29.102 28.738 -0.076 0.000 0.929 62 Q HN 0.107 nan 8.270 nan 0.000 0.453 63 N N 0.584 119.254 118.700 -0.049 0.000 2.746 63 N HA 0.144 4.884 4.740 0.000 0.000 0.250 63 N C -2.333 173.173 175.510 -0.007 0.000 1.146 63 N CA -0.959 52.080 53.050 -0.018 0.000 0.828 63 N CB 1.598 40.081 38.487 -0.007 0.000 1.158 63 N HN 0.074 nan 8.380 nan 0.000 0.519 64 P HA 0.021 nan 4.420 nan 0.000 0.227 64 P C 1.416 178.718 177.300 0.004 0.000 1.161 64 P CA 0.542 63.646 63.100 0.007 0.000 0.788 64 P CB 0.511 32.213 31.700 0.004 0.000 0.822 65 G N 0.475 109.274 108.800 -0.003 0.000 2.433 65 G HA2 -0.230 3.730 3.960 0.000 0.000 0.216 65 G HA3 -0.230 3.730 3.960 0.000 0.000 0.216 65 G C 1.526 176.408 174.900 -0.030 0.000 1.186 65 G CA 1.525 46.617 45.100 -0.014 0.000 0.779 65 G HN 0.176 nan 8.290 nan 0.000 0.543 66 T N 1.622 116.156 114.554 -0.034 0.000 2.708 66 T HA 0.027 4.377 4.350 0.000 0.000 0.266 66 T C 2.810 177.521 174.700 0.018 0.000 1.037 66 T CA 1.569 63.618 62.100 -0.085 0.000 1.146 66 T CB -0.388 68.307 68.868 -0.288 0.000 0.865 66 T HN 0.369 nan 8.240 nan 0.000 0.435 67 A N 1.952 124.822 122.820 0.083 0.000 1.933 67 A HA 0.016 4.337 4.320 0.000 0.000 0.218 67 A C 0.092 177.597 177.584 -0.131 0.000 1.175 67 A CA 1.067 53.062 52.037 -0.071 0.000 0.628 67 A CB -1.491 17.478 19.000 -0.051 0.000 0.814 67 A HN 0.375 nan 8.150 nan 0.000 0.444 68 P HA -0.168 nan 4.420 nan 0.000 0.218 68 P C 0.917 178.122 177.300 -0.159 0.000 1.148 68 P CA 1.444 64.483 63.100 -0.102 0.000 0.822 68 P CB -0.116 31.540 31.700 -0.073 0.000 0.784 69 K N -1.610 118.651 120.400 -0.232 0.000 2.209 69 K HA -0.128 4.192 4.320 0.000 0.000 0.204 69 K C 1.092 177.316 176.600 -0.626 0.000 1.048 69 K CA 1.301 57.340 56.287 -0.413 0.000 0.940 69 K CB -0.562 31.640 32.500 -0.496 0.000 0.729 69 K HN 0.276 nan 8.250 nan 0.000 0.451 70 Y N 0.369 120.613 120.300 -0.093 0.000 2.493 70 Y HA 0.230 4.780 4.550 0.000 0.000 0.275 70 Y C 1.232 177.044 175.900 -0.148 0.000 1.183 70 Y CA -0.165 57.869 58.100 -0.110 0.000 1.258 70 Y CB 0.305 38.676 38.460 -0.147 0.000 1.108 70 Y HN 0.214 nan 8.280 nan 0.000 0.521 71 G N 0.985 109.734 108.800 -0.085 0.000 2.249 71 G HA2 -0.284 3.676 3.960 0.000 0.000 0.273 71 G HA3 -0.284 3.676 3.960 0.000 0.000 0.273 71 G C 0.104 174.955 174.900 -0.083 0.000 1.036 71 G CA -0.009 45.048 45.100 -0.071 0.000 0.824 71 G HN 0.219 nan 8.290 nan 0.000 0.504 72 I N -0.778 119.708 120.570 -0.141 0.000 2.618 72 I HA 0.291 4.461 4.170 0.000 0.000 0.284 72 I C 1.251 177.320 176.117 -0.080 0.000 1.146 72 I CA 0.638 61.838 61.300 -0.166 0.000 1.425 72 I CB 1.106 38.903 38.000 -0.339 0.000 1.383 72 I HN 0.217 nan 8.210 nan 0.000 0.562 73 R N 2.783 123.257 120.500 -0.043 0.000 2.521 73 R HA 0.415 4.755 4.340 0.000 0.000 0.436 73 R C -0.528 175.782 176.300 0.018 0.000 0.917 73 R CA -0.216 55.879 56.100 -0.008 0.000 1.080 73 R CB 1.030 31.323 30.300 -0.012 0.000 1.530 73 R HN 0.949 nan 8.270 nan 0.000 0.596 74 G N 0.955 109.773 108.800 0.030 0.000 2.318 74 G HA2 0.341 4.301 3.960 0.000 0.000 0.306 74 G HA3 0.341 4.301 3.960 0.000 0.000 0.306 74 G C -1.218 173.716 174.900 0.055 0.000 1.696 74 G CA -0.793 44.339 45.100 0.054 0.000 0.905 74 G HN 0.150 nan 8.290 nan 0.000 0.700 75 I N 0.002 120.620 120.570 0.079 0.000 2.785 75 I HA 0.847 5.017 4.170 0.000 0.000 0.302 75 I C -2.314 173.834 176.117 0.051 0.000 1.069 75 I CA -2.967 58.373 61.300 0.067 0.000 1.045 75 I CB 2.623 40.648 38.000 0.043 0.000 1.236 75 I HN 0.295 nan 8.210 nan 0.000 0.429 76 P HA 0.199 nan 4.420 nan 0.000 0.275 76 P C -0.732 176.613 177.300 0.074 0.000 1.228 76 P CA 0.036 63.186 63.100 0.084 0.000 0.786 76 P CB 0.966 32.698 31.700 0.054 0.000 0.927 77 T N 3.083 117.720 114.554 0.139 0.000 2.812 77 T HA 0.474 4.824 4.350 0.000 0.000 0.282 77 T C -0.073 174.747 174.700 0.200 0.000 0.990 77 T CA -0.433 61.733 62.100 0.109 0.000 0.960 77 T CB 0.584 69.485 68.868 0.055 0.000 0.948 77 T HN 0.195 nan 8.240 nan 0.000 0.438 78 L N 4.111 125.382 121.223 0.079 0.000 2.287 78 L HA 0.551 4.892 4.340 0.000 0.000 0.287 78 L C -0.456 176.496 176.870 0.137 0.000 1.022 78 L CA -0.752 54.149 54.840 0.101 0.000 0.814 78 L CB 0.907 42.931 42.059 -0.058 0.000 1.217 78 L HN 0.363 nan 8.230 nan 0.000 0.420 79 L N 4.507 125.884 121.223 0.256 0.000 2.307 79 L HA 0.465 4.805 4.340 0.000 0.000 0.284 79 L C -0.511 176.444 176.870 0.142 0.000 1.023 79 L CA -0.729 54.187 54.840 0.126 0.000 0.810 79 L CB 2.011 44.067 42.059 -0.005 0.000 1.231 79 L HN 0.424 nan 8.230 nan 0.000 0.423 80 L N 3.882 125.130 121.223 0.042 0.000 2.264 80 L HA 0.501 4.841 4.340 0.000 0.000 0.289 80 L C -0.935 175.863 176.870 -0.120 0.000 1.044 80 L CA 0.356 55.239 54.840 0.071 0.000 0.807 80 L CB 0.548 42.628 42.059 0.035 0.000 1.192 80 L HN 0.211 nan 8.230 nan 0.000 0.425 81 F N 4.058 124.005 119.950 -0.005 0.000 2.422 81 F HA 0.529 5.056 4.527 0.000 0.000 0.333 81 F C 0.327 176.111 175.800 -0.027 0.000 1.095 81 F CA -0.795 57.193 58.000 -0.020 0.000 1.038 81 F CB 1.351 40.323 39.000 -0.047 0.000 1.156 81 F HN 0.258 nan 8.300 nan 0.000 0.483 82 K N 2.379 122.867 120.400 0.147 0.000 2.449 82 K HA 0.261 4.581 4.320 0.000 0.000 0.257 82 K C -0.797 175.859 176.600 0.094 0.000 0.989 82 K CA -0.790 55.550 56.287 0.087 0.000 0.916 82 K CB 1.131 33.652 32.500 0.035 0.000 1.136 82 K HN 0.663 nan 8.250 nan 0.000 0.439 83 N N 1.856 120.601 118.700 0.076 0.000 2.725 83 N HA -0.235 4.505 4.740 0.000 0.000 0.251 83 N C 0.604 176.165 175.510 0.086 0.000 1.031 83 N CA 1.261 54.344 53.050 0.054 0.000 0.720 83 N CB -0.949 37.560 38.487 0.038 0.000 0.930 83 N HN 1.105 nan 8.380 nan 0.000 0.543 84 G N -1.514 107.368 108.800 0.138 0.000 2.175 84 G HA2 -0.307 3.653 3.960 0.000 0.000 0.244 84 G HA3 -0.307 3.653 3.960 0.000 0.000 0.244 84 G C -0.324 174.776 174.900 0.333 0.000 0.982 84 G CA 0.377 45.596 45.100 0.198 0.000 0.641 84 G HN 0.535 nan 8.290 nan 0.000 0.527 85 E N 0.085 120.443 120.200 0.263 0.000 2.199 85 E HA 0.516 4.866 4.350 0.000 0.000 0.265 85 E C -0.009 176.593 176.600 0.004 0.000 0.882 85 E CA -0.991 55.501 56.400 0.153 0.000 0.759 85 E CB 2.717 32.470 29.700 0.088 0.000 1.148 85 E HN 0.099 nan 8.360 nan 0.000 0.412 86 V N 2.894 122.723 119.914 -0.143 0.000 2.485 86 V HA 0.009 4.129 4.120 0.000 0.000 0.287 86 V C 0.938 176.928 176.094 -0.174 0.000 1.022 86 V CA 0.799 62.873 62.300 -0.375 0.000 1.067 86 V CB 0.658 32.266 31.823 -0.359 0.000 0.967 86 V HN 0.953 nan 8.190 nan 0.000 0.479 87 A N 4.286 127.003 122.820 -0.172 0.000 2.014 87 A HA 0.737 5.057 4.320 0.000 0.000 0.210 87 A C 0.990 178.518 177.584 -0.094 0.000 1.188 87 A CA 0.805 52.779 52.037 -0.104 0.000 0.731 87 A CB 0.261 19.203 19.000 -0.096 0.000 0.858 87 A HN 1.296 nan 8.150 nan 0.000 0.464 88 A N -1.252 121.520 122.820 -0.080 0.000 2.532 88 A HA 0.592 4.912 4.320 0.000 0.000 0.296 88 A C -0.726 176.994 177.584 0.227 0.000 1.058 88 A CA -0.232 51.818 52.037 0.023 0.000 0.729 88 A CB 0.613 19.476 19.000 -0.229 0.000 1.285 88 A HN 0.067 nan 8.150 nan 0.000 0.396 89 T N 1.619 116.323 114.554 0.251 0.000 2.824 89 T HA 0.652 5.002 4.350 0.000 0.000 0.282 89 T C -0.561 174.185 174.700 0.077 0.000 0.993 89 T CA -0.346 61.838 62.100 0.140 0.000 0.967 89 T CB 1.398 70.294 68.868 0.047 0.000 0.960 89 T HN 0.628 nan 8.240 nan 0.000 0.441 90 K N 2.441 122.763 120.400 -0.130 0.000 2.507 90 K HA 0.654 4.974 4.320 0.000 0.000 0.252 90 K C -1.501 174.999 176.600 -0.166 0.000 0.943 90 K CA -0.555 55.547 56.287 -0.308 0.000 0.808 90 K CB 1.280 33.276 32.500 -0.839 0.000 1.142 90 K HN 0.375 nan 8.250 nan 0.000 0.426 91 V N 3.416 123.266 119.914 -0.106 0.000 2.459 91 V HA 0.880 5.000 4.120 0.000 0.000 0.295 91 V C 0.326 176.389 176.094 -0.052 0.000 1.029 91 V CA 0.036 62.303 62.300 -0.055 0.000 0.874 91 V CB 0.894 32.701 31.823 -0.026 0.000 0.985 91 V HN 0.997 nan 8.190 nan 0.000 0.438 92 G N 3.420 112.201 108.800 -0.032 0.000 2.707 92 G HA2 0.338 4.298 3.960 0.000 0.000 0.686 92 G HA3 0.338 4.298 3.960 0.000 0.000 0.686 92 G C -0.157 174.718 174.900 -0.042 0.000 1.315 92 G CA -0.310 44.777 45.100 -0.023 0.000 0.832 92 G HN 1.586 nan 8.290 nan 0.000 0.573 93 A N -0.093 122.710 122.820 -0.028 0.000 2.425 93 A HA 0.817 5.137 4.320 0.000 0.000 0.242 93 A C 0.733 178.288 177.584 -0.049 0.000 1.077 93 A CA 0.946 52.960 52.037 -0.037 0.000 0.781 93 A CB 0.205 19.193 19.000 -0.020 0.000 1.020 93 A HN 2.318 nan 8.150 nan 0.000 0.494 94 L N -0.526 120.663 121.223 -0.057 0.000 2.568 94 L HA 0.801 5.141 4.340 0.000 0.000 0.257 94 L C -0.093 176.753 176.870 -0.040 0.000 1.024 94 L CA -0.644 54.163 54.840 -0.054 0.000 0.854 94 L CB 1.623 43.631 42.059 -0.086 0.000 1.460 94 L HN 0.779 nan 8.230 nan 0.000 0.409 95 S N -0.036 115.649 115.700 -0.024 0.000 2.655 95 S HA 0.256 4.726 4.470 0.000 0.000 0.265 95 S C 0.800 175.394 174.600 -0.010 0.000 1.240 95 S CA 0.030 58.221 58.200 -0.014 0.000 0.986 95 S CB 1.386 64.584 63.200 -0.003 0.000 0.985 95 S HN 0.937 nan 8.310 nan 0.000 0.562 96 K N 0.510 120.908 120.400 -0.003 0.000 2.057 96 K HA -0.074 4.246 4.320 0.000 0.000 0.207 96 K C 2.059 178.676 176.600 0.028 0.000 1.049 96 K CA 1.496 57.788 56.287 0.009 0.000 0.931 96 K CB -1.174 31.334 32.500 0.014 0.000 0.714 96 K HN 0.825 nan 8.250 nan 0.000 0.440 97 G N 0.351 109.168 108.800 0.028 0.000 2.422 97 G HA2 -0.227 3.733 3.960 0.000 0.000 0.218 97 G HA3 -0.227 3.733 3.960 0.000 0.000 0.218 97 G C 1.249 176.176 174.900 0.046 0.000 1.140 97 G CA 0.367 45.491 45.100 0.040 0.000 0.775 97 G HN 0.383 nan 8.290 nan 0.000 0.545 98 Q N -0.793 119.026 119.800 0.033 0.000 2.083 98 Q HA 0.049 4.389 4.340 0.000 0.000 0.198 98 Q C 2.441 178.479 176.000 0.064 0.000 0.969 98 Q CA 0.748 56.574 55.803 0.039 0.000 0.838 98 Q CB -0.230 28.515 28.738 0.011 0.000 0.900 98 Q HN 0.387 nan 8.270 nan 0.000 0.436 99 L N 1.409 122.651 121.223 0.032 0.000 2.046 99 L HA -0.177 4.163 4.340 0.000 0.000 0.208 99 L C 2.056 178.982 176.870 0.093 0.000 1.077 99 L CA 1.881 56.748 54.840 0.045 0.000 0.747 99 L CB -0.448 41.597 42.059 -0.025 0.000 0.896 99 L HN -0.001 nan 8.230 nan 0.000 0.432 100 K N -0.442 120.000 120.400 0.071 0.000 2.001 100 K HA -0.264 4.056 4.320 0.000 0.000 0.214 100 K C 2.210 178.890 176.600 0.133 0.000 1.050 100 K CA 2.162 58.520 56.287 0.118 0.000 0.934 100 K CB -0.292 32.296 32.500 0.146 0.000 0.718 100 K HN 0.428 nan 8.250 nan 0.000 0.443 101 E N -0.493 119.777 120.200 0.116 0.000 2.085 101 E HA -0.229 4.121 4.350 0.000 0.000 0.194 101 E C 1.911 178.580 176.600 0.114 0.000 0.994 101 E CA 1.348 57.809 56.400 0.102 0.000 0.801 101 E CB -0.155 29.596 29.700 0.086 0.000 0.743 101 E HN 0.337 nan 8.360 nan 0.000 0.453 102 F N 1.196 121.142 119.950 -0.006 0.000 2.126 102 F HA -0.240 4.287 4.527 0.000 0.000 0.299 102 F C 1.911 177.695 175.800 -0.026 0.000 1.096 102 F CA 1.399 59.388 58.000 -0.019 0.000 1.255 102 F CB -0.088 38.893 39.000 -0.031 0.000 0.997 102 F HN -0.031 nan 8.300 nan 0.000 0.479 103 L N -0.129 121.089 121.223 -0.007 0.000 1.988 103 L HA -0.197 4.143 4.340 0.000 0.000 0.207 103 L C 2.257 179.088 176.870 -0.064 0.000 1.071 103 L CA 1.442 56.200 54.840 -0.137 0.000 0.744 103 L CB -1.059 40.855 42.059 -0.241 0.000 0.893 103 L HN 0.039 nan 8.230 nan 0.000 0.433 104 D N 0.675 121.115 120.400 0.066 0.000 2.133 104 D HA -0.234 4.406 4.640 0.000 0.000 0.192 104 D C 2.162 178.458 176.300 -0.007 0.000 1.001 104 D CA 1.812 55.860 54.000 0.079 0.000 0.844 104 D CB -0.197 40.662 40.800 0.097 0.000 0.944 104 D HN 0.354 nan 8.370 nan 0.000 0.447 105 A N 0.394 123.186 122.820 -0.047 0.000 1.969 105 A HA -0.125 4.195 4.320 0.000 0.000 0.218 105 A C 1.872 179.384 177.584 -0.120 0.000 1.169 105 A CA 1.184 53.180 52.037 -0.068 0.000 0.635 105 A CB -0.175 18.790 19.000 -0.059 0.000 0.810 105 A HN 0.147 nan 8.150 nan 0.000 0.445 106 N N -0.735 117.837 118.700 -0.214 0.000 2.325 106 N HA 0.171 4.911 4.740 0.000 0.000 0.182 106 N C 1.277 176.688 175.510 -0.165 0.000 1.088 106 N CA 0.211 53.110 53.050 -0.252 0.000 0.879 106 N CB 0.264 38.452 38.487 -0.498 0.000 0.983 106 N HN 0.423 nan 8.380 nan 0.000 0.471 107 L N 0.563 121.722 121.223 -0.108 0.000 2.341 107 L HA 0.167 4.508 4.340 0.000 0.000 0.214 107 L C 1.261 178.115 176.870 -0.027 0.000 1.115 107 L CA -0.042 54.771 54.840 -0.046 0.000 0.820 107 L CB -0.124 41.943 42.059 0.014 0.000 0.944 107 L HN 0.006 nan 8.230 nan 0.000 0.452 108 A N 0.000 122.801 122.820 -0.032 0.000 2.254 108 A HA 0.000 4.320 4.320 0.000 0.000 0.244 108 A CA 0.000 52.024 52.037 -0.021 0.000 0.836 108 A CB 0.000 18.988 19.000 -0.020 0.000 0.831 108 A HN 0.000 nan 8.150 nan 0.000 0.486