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 3ckt_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWQRPL VTIKIGGQLK EALLDTGADD TVLEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QILIEICGHK AIGTVLVGPT PVNIIGRNLL TQIGCTLNF 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.304 177.300 0.007 0.000 1.155 1 P CA 0.000 63.114 63.100 0.024 0.000 0.800 1 P CB 0.000 31.718 31.700 0.030 0.000 0.726 2 Q N 0.690 120.498 119.800 0.013 0.000 2.307 2 Q HA 0.539 4.879 4.340 -0.000 0.000 0.262 2 Q C -0.875 175.133 176.000 0.013 0.000 0.961 2 Q CA -0.764 55.044 55.803 0.009 0.000 0.882 2 Q CB 0.846 29.593 28.738 0.015 0.000 1.264 2 Q HN 0.276 nan 8.270 nan 0.000 0.446 3 I N 3.550 124.122 120.570 0.002 0.000 2.330 3 I HA 0.171 4.341 4.170 -0.000 0.000 0.289 3 I C 0.703 176.819 176.117 -0.002 0.000 1.001 3 I CA -0.250 61.053 61.300 0.006 0.000 1.193 3 I CB 0.781 38.779 38.000 -0.004 0.000 1.345 3 I HN 0.636 nan 8.210 nan 0.000 0.461 4 T N 6.040 120.605 114.554 0.019 0.000 2.860 4 T HA 0.383 4.733 4.350 -0.000 0.000 0.299 4 T C 0.952 175.629 174.700 -0.039 0.000 1.045 4 T CA 0.020 62.118 62.100 -0.003 0.000 1.071 4 T CB 0.536 69.472 68.868 0.114 0.000 0.985 4 T HN 0.519 nan 8.240 nan 0.000 0.537 5 L N 2.476 123.609 121.223 -0.151 0.000 2.857 5 L HA 0.287 4.627 4.340 -0.000 0.000 0.249 5 L C 1.331 178.140 176.870 -0.102 0.000 1.172 5 L CA -0.384 54.378 54.840 -0.130 0.000 0.980 5 L CB -0.006 41.949 42.059 -0.174 0.000 1.299 5 L HN 0.776 nan 8.230 nan 0.000 0.535 6 W N 0.972 122.266 121.300 -0.010 0.000 2.350 6 W HA -0.143 4.515 4.660 -0.003 0.000 0.289 6 W C 1.096 177.609 176.519 -0.011 0.000 1.215 6 W CA 0.282 57.621 57.345 -0.010 0.000 1.236 6 W CB 0.112 29.568 29.460 -0.007 0.000 1.130 6 W HN 0.210 nan 8.180 nan 0.000 0.541 7 Q N -1.227 118.701 119.800 0.213 0.000 2.495 7 Q HA 0.367 4.706 4.340 -0.000 0.000 0.283 7 Q C -0.323 175.713 176.000 0.062 0.000 1.097 7 Q CA -0.980 54.893 55.803 0.117 0.000 0.836 7 Q CB 0.769 29.565 28.738 0.097 0.000 1.426 7 Q HN -0.126 nan 8.270 nan 0.000 0.459 8 R N 1.986 122.510 120.500 0.039 0.000 2.585 8 R HA 0.083 4.423 4.340 -0.000 0.000 0.275 8 R C -1.900 174.411 176.300 0.017 0.000 1.018 8 R CA -0.902 55.209 56.100 0.018 0.000 1.072 8 R CB -0.223 30.084 30.300 0.012 0.000 0.953 8 R HN 0.366 nan 8.270 nan 0.000 0.419 9 P HA 0.036 nan 4.420 nan 0.000 0.241 9 P C -0.768 176.535 177.300 0.005 0.000 1.760 9 P CA 0.264 63.367 63.100 0.005 0.000 1.081 9 P CB 0.058 31.753 31.700 -0.008 0.000 1.975 10 L N 3.193 124.422 121.223 0.011 0.000 2.276 10 L HA 0.492 4.832 4.340 -0.000 0.000 0.286 10 L C 0.896 177.772 176.870 0.011 0.000 1.061 10 L CA -0.746 54.099 54.840 0.009 0.000 0.807 10 L CB 1.474 43.539 42.059 0.010 0.000 1.177 10 L HN 0.111 nan 8.230 nan 0.000 0.429 11 V N -0.596 119.323 119.914 0.009 0.000 3.160 11 V HA 0.612 4.732 4.120 -0.000 0.000 0.310 11 V C -0.108 175.993 176.094 0.011 0.000 1.181 11 V CA -0.654 61.653 62.300 0.012 0.000 1.047 11 V CB 2.018 33.848 31.823 0.012 0.000 1.068 11 V HN 0.600 nan 8.190 nan 0.000 0.441 12 T N 3.867 118.430 114.554 0.015 0.000 2.817 12 T HA 0.677 5.026 4.350 -0.000 0.000 0.293 12 T C 0.022 174.732 174.700 0.017 0.000 0.964 12 T CA 0.225 62.333 62.100 0.014 0.000 1.085 12 T CB 0.419 69.296 68.868 0.014 0.000 0.921 12 T HN 0.951 nan 8.240 nan 0.000 0.502 13 I N -1.593 118.984 120.570 0.012 0.000 3.067 13 I HA 0.965 5.135 4.170 -0.000 0.000 0.312 13 I C -0.428 175.693 176.117 0.007 0.000 1.073 13 I CA -1.510 59.797 61.300 0.013 0.000 1.016 13 I CB 1.803 39.808 38.000 0.009 0.000 1.227 13 I HN 0.535 nan 8.210 nan 0.000 0.456 14 K N 4.059 124.464 120.400 0.007 0.000 2.443 14 K HA 0.859 5.179 4.320 -0.000 0.000 0.252 14 K C -1.355 175.243 176.600 -0.003 0.000 0.933 14 K CA -0.473 55.815 56.287 0.001 0.000 0.792 14 K CB 1.572 34.073 32.500 0.002 0.000 1.185 14 K HN 0.710 nan 8.250 nan 0.000 0.425 15 I N 1.227 121.791 120.570 -0.012 0.000 2.478 15 I HA 0.548 4.717 4.170 -0.000 0.000 0.287 15 I C 1.098 177.201 176.117 -0.023 0.000 1.042 15 I CA -0.740 60.549 61.300 -0.019 0.000 1.067 15 I CB 2.053 40.035 38.000 -0.031 0.000 1.233 15 I HN 1.024 nan 8.210 nan 0.000 0.431 16 G N 3.991 112.779 108.800 -0.021 0.000 2.203 16 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.263 16 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.263 16 G C 1.054 175.946 174.900 -0.014 0.000 1.012 16 G CA 0.611 45.700 45.100 -0.019 0.000 0.749 16 G HN 1.672 nan 8.290 nan 0.000 0.512 17 G N -2.176 106.618 108.800 -0.011 0.000 2.212 17 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.266 17 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.266 17 G C 0.402 175.297 174.900 -0.009 0.000 0.978 17 G CA 1.109 46.205 45.100 -0.008 0.000 0.632 17 G HN 1.204 nan 8.290 nan 0.000 0.537 18 Q N 0.473 120.266 119.800 -0.012 0.000 2.286 18 Q HA 0.546 4.886 4.340 -0.000 0.000 0.257 18 Q C 0.791 176.785 176.000 -0.010 0.000 0.941 18 Q CA -0.094 55.702 55.803 -0.012 0.000 0.912 18 Q CB 1.115 29.843 28.738 -0.017 0.000 1.192 18 Q HN 0.486 nan 8.270 nan 0.000 0.410 19 L N 2.571 123.790 121.223 -0.007 0.000 2.326 19 L HA 0.449 4.789 4.340 -0.000 0.000 0.278 19 L C 0.367 177.234 176.870 -0.005 0.000 1.092 19 L CA -0.137 54.700 54.840 -0.004 0.000 0.810 19 L CB 0.593 42.651 42.059 -0.001 0.000 1.153 19 L HN 0.412 nan 8.230 nan 0.000 0.439 20 K N 1.799 122.196 120.400 -0.004 0.000 2.512 20 K HA 0.351 4.670 4.320 -0.000 0.000 0.263 20 K C -1.094 175.505 176.600 -0.002 0.000 0.966 20 K CA -0.856 55.428 56.287 -0.005 0.000 0.851 20 K CB 2.870 35.364 32.500 -0.010 0.000 1.395 20 K HN 0.475 nan 8.250 nan 0.000 0.440 21 E N 1.036 121.234 120.200 -0.002 0.000 2.283 21 E HA 0.515 4.865 4.350 -0.000 0.000 0.278 21 E C -1.439 175.160 176.600 -0.001 0.000 1.027 21 E CA -0.479 55.921 56.400 0.000 0.000 0.843 21 E CB 1.125 30.826 29.700 0.000 0.000 1.062 21 E HN 0.605 nan 8.360 nan 0.000 0.401 22 A N 3.994 126.814 122.820 0.000 0.000 2.572 22 A HA 0.466 4.786 4.320 -0.000 0.000 0.295 22 A C -1.757 175.827 177.584 -0.001 0.000 1.072 22 A CA -0.800 51.236 52.037 -0.002 0.000 0.691 22 A CB 1.320 20.319 19.000 -0.001 0.000 1.291 22 A HN 0.582 nan 8.150 nan 0.000 0.404 23 L N 2.029 123.250 121.223 -0.004 0.000 2.265 23 L HA 0.536 4.876 4.340 -0.000 0.000 0.288 23 L C -0.751 176.114 176.870 -0.008 0.000 1.058 23 L CA -0.209 54.628 54.840 -0.005 0.000 0.809 23 L CB 0.562 42.617 42.059 -0.007 0.000 1.179 23 L HN 0.576 nan 8.230 nan 0.000 0.429 24 L N 5.215 126.432 121.223 -0.009 0.000 2.342 24 L HA 0.279 4.618 4.340 -0.000 0.000 0.285 24 L C -0.367 176.494 176.870 -0.016 0.000 1.095 24 L CA -0.028 54.804 54.840 -0.013 0.000 0.843 24 L CB 0.219 42.268 42.059 -0.017 0.000 1.201 24 L HN 0.594 nan 8.230 nan 0.000 0.445 25 D N 2.235 122.625 120.400 -0.015 0.000 2.446 25 D HA 0.096 4.735 4.640 -0.000 0.000 0.251 25 D C 1.193 177.483 176.300 -0.016 0.000 1.137 25 D CA -0.344 53.645 54.000 -0.017 0.000 0.890 25 D CB 1.488 42.278 40.800 -0.017 0.000 1.071 25 D HN 0.576 nan 8.370 nan 0.000 0.528 26 T N -0.347 114.197 114.554 -0.017 0.000 3.072 26 T HA 0.036 4.386 4.350 -0.000 0.000 0.266 26 T C 1.654 176.346 174.700 -0.014 0.000 1.127 26 T CA 0.652 62.744 62.100 -0.013 0.000 1.107 26 T CB 0.137 68.999 68.868 -0.010 0.000 0.910 26 T HN 0.279 nan 8.240 nan 0.000 0.513 27 G N 0.619 109.407 108.800 -0.019 0.000 2.880 27 G HA2 0.488 4.448 3.960 -0.000 0.000 0.209 27 G HA3 0.488 4.448 3.960 -0.000 0.000 0.209 27 G C 0.496 175.383 174.900 -0.023 0.000 1.157 27 G CA 0.037 45.123 45.100 -0.022 0.000 0.779 27 G HN 0.803 nan 8.290 nan 0.000 0.539 28 A N 0.486 123.294 122.820 -0.020 0.000 2.274 28 A HA 0.528 4.847 4.320 -0.000 0.000 0.309 28 A C 0.682 178.260 177.584 -0.011 0.000 1.226 28 A CA -0.445 51.581 52.037 -0.019 0.000 0.853 28 A CB 0.813 19.803 19.000 -0.018 0.000 1.146 28 A HN 0.038 nan 8.150 nan 0.000 0.518 29 D N 0.851 121.246 120.400 -0.008 0.000 2.117 29 D HA -0.033 4.607 4.640 -0.000 0.000 0.198 29 D C 0.089 176.392 176.300 0.006 0.000 0.982 29 D CA 1.581 55.581 54.000 0.000 0.000 0.828 29 D CB 0.281 41.084 40.800 0.004 0.000 0.967 29 D HN 0.610 nan 8.370 nan 0.000 0.464 30 D N -0.958 119.446 120.400 0.007 0.000 2.493 30 D HA 0.250 4.890 4.640 -0.000 0.000 0.239 30 D C -0.476 175.831 176.300 0.012 0.000 1.049 30 D CA -0.347 53.662 54.000 0.015 0.000 1.008 30 D CB 1.852 42.666 40.800 0.024 0.000 1.398 30 D HN -0.247 nan 8.370 nan 0.000 0.513 31 T N 0.521 115.087 114.554 0.019 0.000 2.817 31 T HA 0.388 4.737 4.350 -0.000 0.000 0.293 31 T C -0.108 174.604 174.700 0.020 0.000 0.964 31 T CA -0.348 61.761 62.100 0.016 0.000 1.085 31 T CB 0.797 69.677 68.868 0.020 0.000 0.921 31 T HN 0.001 nan 8.240 nan 0.000 0.502 32 V N 5.671 125.591 119.914 0.010 0.000 2.407 32 V HA 0.441 4.561 4.120 -0.000 0.000 0.291 32 V C -0.220 175.875 176.094 0.003 0.000 1.018 32 V CA -0.797 61.508 62.300 0.009 0.000 0.842 32 V CB 1.203 33.025 31.823 -0.001 0.000 0.996 32 V HN 0.715 nan 8.190 nan 0.000 0.426 33 L N 4.091 125.316 121.223 0.004 0.000 2.331 33 L HA 0.581 4.921 4.340 -0.000 0.000 0.275 33 L C 0.780 177.641 176.870 -0.015 0.000 1.022 33 L CA -0.746 54.089 54.840 -0.008 0.000 0.812 33 L CB 1.699 43.748 42.059 -0.017 0.000 1.257 33 L HN 0.760 nan 8.230 nan 0.000 0.435 34 E N 0.798 120.986 120.200 -0.020 0.000 2.438 34 E HA -0.048 4.301 4.350 -0.000 0.000 0.261 34 E C -0.418 176.162 176.600 -0.033 0.000 1.103 34 E CA -0.630 55.756 56.400 -0.024 0.000 0.959 34 E CB 0.591 30.278 29.700 -0.022 0.000 0.958 34 E HN 0.448 nan 8.360 nan 0.000 0.447 35 E N 2.029 122.208 120.200 -0.035 0.000 2.529 35 E HA 0.007 4.357 4.350 -0.000 0.000 0.259 35 E C -0.500 176.069 176.600 -0.051 0.000 0.966 35 E CA 0.732 57.105 56.400 -0.045 0.000 0.937 35 E CB 0.138 29.813 29.700 -0.042 0.000 0.923 35 E HN 0.532 nan 8.360 nan 0.000 0.468 36 M N 1.310 120.869 119.600 -0.069 0.000 2.643 36 M HA 0.365 4.844 4.480 -0.000 0.000 0.276 36 M C -0.930 175.305 176.300 -0.107 0.000 1.200 36 M CA -0.792 54.460 55.300 -0.080 0.000 0.863 36 M CB 1.784 34.332 32.600 -0.086 0.000 1.711 36 M HN 0.062 nan 8.290 nan 0.000 0.492 37 S N 2.375 118.020 115.700 -0.092 0.000 3.965 37 S HA 0.435 4.905 4.470 -0.000 0.000 0.195 37 S C -0.076 174.449 174.600 -0.125 0.000 1.449 37 S CA -0.596 57.555 58.200 -0.083 0.000 0.965 37 S CB -1.012 62.164 63.200 -0.040 0.000 1.459 37 S HN 0.453 nan 8.310 nan 0.000 0.476 38 L N 3.787 124.851 121.223 -0.266 0.000 2.456 38 L HA 0.244 4.584 4.340 -0.000 0.000 0.272 38 L C -1.520 175.250 176.870 -0.167 0.000 1.189 38 L CA -1.396 53.229 54.840 -0.359 0.000 0.846 38 L CB -0.003 41.533 42.059 -0.872 0.000 1.111 38 L HN 0.235 nan 8.230 nan 0.000 0.475 39 P HA 0.443 nan 4.420 nan 0.000 0.279 39 P C -0.057 177.361 177.300 0.197 0.000 1.252 39 P CA 0.044 63.190 63.100 0.077 0.000 0.811 39 P CB 1.460 33.188 31.700 0.046 0.000 1.035 40 G N 0.721 109.655 108.800 0.224 0.000 2.710 40 G HA2 -0.117 3.843 3.960 -0.000 0.000 0.668 40 G HA3 -0.117 3.843 3.960 -0.000 0.000 0.668 40 G C -0.777 174.314 174.900 0.319 0.000 1.320 40 G CA -0.887 44.350 45.100 0.229 0.000 0.860 40 G HN 0.696 nan 8.290 nan 0.000 0.538 41 R N -0.419 120.177 120.500 0.159 0.000 2.577 41 R HA 0.655 4.995 4.340 -0.000 0.000 0.269 41 R C 0.349 176.645 176.300 -0.007 0.000 1.084 41 R CA 0.166 56.260 56.100 -0.011 0.000 1.163 41 R CB 0.866 31.073 30.300 -0.155 0.000 1.100 41 R HN 0.760 nan 8.270 nan 0.000 0.547 42 W N -0.271 120.886 121.300 -0.239 0.000 3.038 42 W HA 0.550 5.211 4.660 0.001 0.000 0.347 42 W C -1.279 175.093 176.519 -0.245 0.000 1.219 42 W CA -1.007 56.065 57.345 -0.456 0.000 1.142 42 W CB 0.833 29.712 29.460 -0.968 0.000 1.484 42 W HN 0.351 nan 8.180 nan 0.000 0.586 43 K N 2.091 122.522 120.400 0.051 0.000 2.345 43 K HA 0.456 4.776 4.320 -0.000 0.000 0.255 43 K C -2.557 174.175 176.600 0.221 0.000 0.934 43 K CA -1.757 54.531 56.287 0.002 0.000 0.801 43 K CB 2.288 34.779 32.500 -0.017 0.000 1.137 43 K HN -0.086 nan 8.250 nan 0.000 0.424 44 P HA 0.102 nan 4.420 nan 0.000 0.271 44 P C -1.452 175.929 177.300 0.135 0.000 1.216 44 P CA -0.102 63.153 63.100 0.259 0.000 0.776 44 P CB 0.770 32.583 31.700 0.190 0.000 0.881 45 K N 2.214 122.688 120.400 0.123 0.000 2.551 45 K HA 0.555 4.874 4.320 -0.000 0.000 0.269 45 K C -1.336 175.326 176.600 0.104 0.000 0.949 45 K CA -0.717 55.627 56.287 0.095 0.000 0.849 45 K CB 1.420 33.972 32.500 0.086 0.000 1.411 45 K HN 0.303 nan 8.250 nan 0.000 0.432 46 M N 5.069 124.745 119.600 0.126 0.000 2.311 46 M HA 0.439 4.919 4.480 -0.000 0.000 0.325 46 M C -0.367 176.109 176.300 0.294 0.000 1.061 46 M CA -0.765 54.658 55.300 0.205 0.000 0.957 46 M CB 1.055 33.766 32.600 0.184 0.000 1.646 46 M HN 0.590 nan 8.290 nan 0.000 0.434 47 I N -0.468 120.244 120.570 0.237 0.000 2.569 47 I HA 0.981 5.151 4.170 -0.000 0.000 0.296 47 I C -0.089 175.844 176.117 -0.307 0.000 1.028 47 I CA -0.807 60.527 61.300 0.058 0.000 1.082 47 I CB 2.285 40.282 38.000 -0.006 0.000 1.264 47 I HN 0.646 nan 8.210 nan 0.000 0.429 48 G N 2.473 110.775 108.800 -0.830 0.000 2.420 48 G HA2 0.769 4.728 3.960 -0.000 0.000 0.331 48 G HA3 0.769 4.728 3.960 -0.000 0.000 0.331 48 G C -0.657 173.873 174.900 -0.617 0.000 1.168 48 G CA -0.666 43.557 45.100 -1.462 0.000 0.936 48 G HN 1.097 nan 8.290 nan 0.000 0.479 49 G N -0.058 108.486 108.800 -0.426 0.000 2.827 49 G HA2 0.593 4.553 3.960 -0.000 0.000 0.296 49 G HA3 0.593 4.553 3.960 -0.000 0.000 0.296 49 G C -0.199 174.612 174.900 -0.150 0.000 1.362 49 G CA -0.725 44.242 45.100 -0.221 0.000 0.809 49 G HN 1.290 nan 8.290 nan 0.000 0.522 50 I N -1.071 119.445 120.570 -0.089 0.000 2.710 50 I HA 0.462 4.631 4.170 -0.000 0.000 0.286 50 I C 1.186 177.278 176.117 -0.040 0.000 1.181 50 I CA 1.268 62.537 61.300 -0.052 0.000 1.430 50 I CB 0.805 38.784 38.000 -0.035 0.000 1.367 50 I HN 1.576 nan 8.210 nan 0.000 0.577 51 G N 3.028 111.818 108.800 -0.017 0.000 2.399 51 G HA2 0.129 4.089 3.960 -0.000 0.000 0.216 51 G HA3 0.129 4.089 3.960 -0.000 0.000 0.216 51 G C 0.720 175.635 174.900 0.025 0.000 1.096 51 G CA -0.205 44.895 45.100 0.001 0.000 0.650 51 G HN 2.267 nan 8.290 nan 0.000 0.512 52 G N -1.054 107.750 108.800 0.006 0.000 2.250 52 G HA2 0.467 4.426 3.960 -0.000 0.000 0.252 52 G HA3 0.467 4.426 3.960 -0.000 0.000 0.252 52 G C -0.948 173.969 174.900 0.028 0.000 1.325 52 G CA -0.079 45.080 45.100 0.098 0.000 1.091 52 G HN 1.064 nan 8.290 nan 0.000 0.476 53 F N 0.795 120.747 119.950 0.003 0.000 2.470 53 F HA 0.826 5.353 4.527 -0.000 0.000 0.329 53 F C 0.918 176.721 175.800 0.004 0.000 1.072 53 F CA -0.513 57.489 58.000 0.004 0.000 0.989 53 F CB 1.856 40.860 39.000 0.006 0.000 1.193 53 F HN 0.628 nan 8.300 nan 0.000 0.481 54 I N -0.773 119.897 120.570 0.167 0.000 2.828 54 I HA 0.588 4.758 4.170 -0.000 0.000 0.302 54 I C -1.121 175.057 176.117 0.102 0.000 1.101 54 I CA -1.143 60.217 61.300 0.099 0.000 1.031 54 I CB 2.192 40.216 38.000 0.040 0.000 1.231 54 I HN 0.429 nan 8.210 nan 0.000 0.427 55 K N 3.979 124.421 120.400 0.070 0.000 2.234 55 K HA 0.667 4.987 4.320 -0.000 0.000 0.282 55 K C -0.747 175.867 176.600 0.024 0.000 1.039 55 K CA -0.595 55.728 56.287 0.059 0.000 0.928 55 K CB 1.366 33.896 32.500 0.050 0.000 1.039 55 K HN 0.658 nan 8.250 nan 0.000 0.470 56 V N 0.730 120.660 119.914 0.026 0.000 3.102 56 V HA 0.618 4.738 4.120 -0.000 0.000 0.312 56 V C -0.963 175.109 176.094 -0.036 0.000 1.135 56 V CA -1.259 61.035 62.300 -0.011 0.000 1.022 56 V CB 1.856 33.689 31.823 0.017 0.000 1.056 56 V HN 0.733 nan 8.190 nan 0.000 0.436 57 R N 1.810 122.234 120.500 -0.126 0.000 2.255 57 R HA 0.450 4.789 4.340 -0.000 0.000 0.326 57 R C -0.557 175.702 176.300 -0.068 0.000 0.986 57 R CA -0.409 55.561 56.100 -0.216 0.000 0.847 57 R CB 1.669 31.522 30.300 -0.745 0.000 1.111 57 R HN 0.894 nan 8.270 nan 0.000 0.452 58 Q N 3.609 123.416 119.800 0.011 0.000 2.294 58 Q HA 0.162 4.502 4.340 -0.000 0.000 0.257 58 Q C -1.343 174.614 176.000 -0.072 0.000 0.955 58 Q CA -0.308 55.515 55.803 0.032 0.000 0.936 58 Q CB 0.646 29.421 28.738 0.062 0.000 1.188 58 Q HN 0.496 nan 8.270 nan 0.000 0.420 59 Y N 2.351 122.723 120.300 0.120 0.000 2.360 59 Y HA 0.316 4.865 4.550 -0.002 0.000 0.337 59 Y C -0.191 175.754 175.900 0.075 0.000 1.039 59 Y CA -0.812 57.357 58.100 0.114 0.000 1.109 59 Y CB 1.507 40.020 38.460 0.088 0.000 1.201 59 Y HN 0.595 nan 8.280 nan 0.000 0.458 60 D N 2.189 122.709 120.400 0.199 0.000 2.268 60 D HA 0.166 4.805 4.640 -0.000 0.000 0.249 60 D C -0.347 176.021 176.300 0.113 0.000 1.008 60 D CA -0.254 53.821 54.000 0.125 0.000 0.939 60 D CB 1.073 41.922 40.800 0.082 0.000 1.170 60 D HN 0.449 nan 8.370 nan 0.000 0.468 61 Q N 0.282 120.129 119.800 0.079 0.000 2.439 61 Q HA -0.170 4.170 4.340 -0.000 0.000 0.325 61 Q C -0.590 175.446 176.000 0.059 0.000 1.372 61 Q CA 0.657 56.496 55.803 0.060 0.000 0.909 61 Q CB -1.149 27.620 28.738 0.052 0.000 1.167 61 Q HN 0.388 nan 8.270 nan 0.000 0.418 62 I N 1.048 121.654 120.570 0.060 0.000 2.331 62 I HA 0.219 4.389 4.170 -0.000 0.000 0.292 62 I C 0.727 176.859 176.117 0.025 0.000 0.998 62 I CA -1.120 60.203 61.300 0.039 0.000 1.267 62 I CB 1.028 39.050 38.000 0.036 0.000 1.386 62 I HN 0.228 nan 8.210 nan 0.000 0.476 63 L N 8.559 129.791 121.223 0.015 0.000 2.313 63 L HA 0.446 4.785 4.340 -0.000 0.000 0.282 63 L C -0.476 176.399 176.870 0.008 0.000 1.092 63 L CA 0.534 55.382 54.840 0.013 0.000 0.831 63 L CB 0.093 42.158 42.059 0.010 0.000 1.159 63 L HN 0.355 nan 8.230 nan 0.000 0.442 64 I N 4.835 125.414 120.570 0.014 0.000 2.498 64 I HA 0.354 4.524 4.170 -0.000 0.000 0.290 64 I C -0.460 175.671 176.117 0.023 0.000 1.032 64 I CA -0.649 60.659 61.300 0.013 0.000 1.073 64 I CB 2.018 40.025 38.000 0.012 0.000 1.251 64 I HN 0.605 nan 8.210 nan 0.000 0.426 65 E N 6.761 126.975 120.200 0.022 0.000 2.174 65 E HA 0.524 4.873 4.350 -0.000 0.000 0.282 65 E C -1.256 175.371 176.600 0.045 0.000 0.992 65 E CA -0.613 55.808 56.400 0.036 0.000 0.803 65 E CB 1.381 31.095 29.700 0.022 0.000 1.090 65 E HN 0.462 nan 8.360 nan 0.000 0.396 66 I N 4.571 125.186 120.570 0.076 0.000 2.405 66 I HA 0.157 4.327 4.170 -0.000 0.000 0.280 66 I C -0.246 175.947 176.117 0.126 0.000 1.027 66 I CA -0.711 60.631 61.300 0.071 0.000 1.161 66 I CB 1.056 39.081 38.000 0.041 0.000 1.300 66 I HN 0.701 nan 8.210 nan 0.000 0.463 67 C N 5.123 124.481 119.300 0.097 0.000 3.744 67 C HA -0.141 4.318 4.460 -0.000 0.000 0.290 67 C C 1.635 176.739 174.990 0.189 0.000 1.385 67 C CA 0.540 59.632 59.018 0.122 0.000 2.099 67 C CB -2.691 25.118 27.740 0.115 0.000 1.359 67 C HN 1.320 nan 8.230 nan 0.000 0.629 68 G N -0.778 108.078 108.800 0.093 0.000 2.179 68 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.260 68 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.260 68 G C -0.156 174.671 174.900 -0.122 0.000 0.977 68 G CA 0.513 45.604 45.100 -0.016 0.000 0.641 68 G HN 0.927 nan 8.290 nan 0.000 0.533 69 H N 0.701 119.773 119.070 0.002 0.000 2.541 69 H HA 0.349 4.905 4.556 -0.000 0.000 0.316 69 H C -0.011 175.319 175.328 0.003 0.000 1.043 69 H CA -0.534 55.516 56.048 0.003 0.000 1.232 69 H CB 1.065 30.829 29.762 0.003 0.000 1.406 69 H HN 0.166 nan 8.280 nan 0.000 0.469 70 K N 2.292 122.739 120.400 0.079 0.000 2.276 70 K HA 0.481 4.800 4.320 -0.000 0.000 0.285 70 K C -0.356 176.278 176.600 0.057 0.000 1.062 70 K CA -0.404 55.914 56.287 0.051 0.000 0.918 70 K CB 1.148 33.661 32.500 0.022 0.000 1.055 70 K HN 0.558 nan 8.250 nan 0.000 0.477 71 A N 4.195 127.044 122.820 0.048 0.000 2.355 71 A HA 0.712 5.031 4.320 -0.000 0.000 0.324 71 A C -0.625 176.977 177.584 0.030 0.000 1.117 71 A CA -0.833 51.227 52.037 0.039 0.000 0.785 71 A CB 0.713 19.735 19.000 0.036 0.000 1.254 71 A HN 0.722 nan 8.150 nan 0.000 0.453 72 I N 1.673 122.260 120.570 0.029 0.000 2.468 72 I HA 0.644 4.814 4.170 -0.000 0.000 0.285 72 I C 0.471 176.607 176.117 0.032 0.000 1.039 72 I CA -0.138 61.179 61.300 0.029 0.000 1.074 72 I CB 1.961 39.977 38.000 0.027 0.000 1.228 72 I HN 0.925 nan 8.210 nan 0.000 0.436 73 G N 3.380 112.202 108.800 0.037 0.000 2.435 73 G HA2 0.283 4.243 3.960 -0.000 0.000 0.296 73 G HA3 0.283 4.243 3.960 -0.000 0.000 0.296 73 G C -1.163 173.771 174.900 0.056 0.000 1.240 73 G CA -0.458 44.667 45.100 0.042 0.000 0.872 73 G HN 0.291 nan 8.290 nan 0.000 0.480 74 T N 0.743 115.332 114.554 0.058 0.000 2.870 74 T HA 0.482 4.832 4.350 -0.000 0.000 0.300 74 T C 0.361 175.107 174.700 0.077 0.000 0.989 74 T CA 0.440 62.585 62.100 0.076 0.000 1.139 74 T CB 0.821 69.727 68.868 0.063 0.000 0.920 74 T HN 1.493 nan 8.240 nan 0.000 0.537 75 V N 2.239 122.219 119.914 0.110 0.000 2.823 75 V HA 0.739 4.859 4.120 -0.000 0.000 0.312 75 V C -0.971 175.210 176.094 0.144 0.000 1.072 75 V CA -1.236 61.124 62.300 0.101 0.000 0.937 75 V CB 1.690 33.558 31.823 0.076 0.000 1.013 75 V HN 0.746 nan 8.190 nan 0.000 0.430 76 L N 4.217 125.500 121.223 0.100 0.000 2.305 76 L HA 0.695 5.035 4.340 -0.000 0.000 0.284 76 L C -0.616 176.298 176.870 0.074 0.000 1.013 76 L CA -0.793 54.103 54.840 0.092 0.000 0.819 76 L CB 1.815 43.908 42.059 0.055 0.000 1.227 76 L HN 0.521 nan 8.230 nan 0.000 0.417 77 V N 2.389 122.358 119.914 0.090 0.000 2.398 77 V HA 0.909 5.028 4.120 -0.000 0.000 0.286 77 V C 0.485 176.570 176.094 -0.015 0.000 1.026 77 V CA -0.190 62.135 62.300 0.041 0.000 0.868 77 V CB 1.353 33.223 31.823 0.078 0.000 0.982 77 V HN 0.967 nan 8.190 nan 0.000 0.443 78 G N 4.843 113.629 108.800 -0.022 0.000 2.550 78 G HA2 0.514 4.473 3.960 -0.000 0.000 0.293 78 G HA3 0.514 4.473 3.960 -0.000 0.000 0.293 78 G C -2.966 171.919 174.900 -0.025 0.000 1.402 78 G CA -0.635 44.447 45.100 -0.031 0.000 0.784 78 G HN 0.385 nan 8.290 nan 0.000 0.482 79 P HA 0.124 nan 4.420 nan 0.000 0.258 79 P C 0.688 177.979 177.300 -0.015 0.000 1.559 79 P CA 0.210 63.299 63.100 -0.019 0.000 0.855 79 P CB -0.340 31.352 31.700 -0.015 0.000 1.594 80 T N 2.155 116.700 114.554 -0.015 0.000 2.932 80 T HA 0.128 4.477 4.350 -0.000 0.000 0.312 80 T C -1.054 173.638 174.700 -0.013 0.000 1.071 80 T CA -1.185 60.906 62.100 -0.014 0.000 1.128 80 T CB 0.347 69.207 68.868 -0.015 0.000 0.984 80 T HN 0.061 nan 8.240 nan 0.000 0.549 81 P HA 0.200 nan 4.420 nan 0.000 0.236 81 P C -0.082 177.211 177.300 -0.010 0.000 1.177 81 P CA 0.249 63.342 63.100 -0.011 0.000 0.773 81 P CB 0.265 31.960 31.700 -0.009 0.000 0.878 82 V N 0.504 120.412 119.914 -0.011 0.000 2.851 82 V HA 0.301 4.421 4.120 -0.000 0.000 0.307 82 V C -1.212 174.876 176.094 -0.011 0.000 1.129 82 V CA -1.072 61.222 62.300 -0.010 0.000 0.932 82 V CB 2.102 33.920 31.823 -0.008 0.000 1.024 82 V HN -0.130 nan 8.190 nan 0.000 0.426 83 N N 5.353 124.048 118.700 -0.010 0.000 2.454 83 N HA 0.314 5.053 4.740 -0.000 0.000 0.260 83 N C -0.725 174.781 175.510 -0.008 0.000 1.218 83 N CA 0.452 53.496 53.050 -0.009 0.000 0.904 83 N CB 1.050 39.532 38.487 -0.009 0.000 1.065 83 N HN 0.541 nan 8.380 nan 0.000 0.462 84 I N 3.300 123.865 120.570 -0.007 0.000 2.389 84 I HA 0.251 4.421 4.170 -0.000 0.000 0.288 84 I C -0.183 175.932 176.117 -0.004 0.000 0.999 84 I CA -0.580 60.716 61.300 -0.008 0.000 1.129 84 I CB 1.463 39.456 38.000 -0.011 0.000 1.288 84 I HN 0.203 nan 8.210 nan 0.000 0.444 85 I N 5.711 126.279 120.570 -0.005 0.000 2.304 85 I HA 0.417 4.586 4.170 -0.000 0.000 0.291 85 I C 0.876 176.991 176.117 -0.005 0.000 1.018 85 I CA -0.022 61.277 61.300 -0.002 0.000 1.260 85 I CB 0.432 38.430 38.000 -0.003 0.000 1.390 85 I HN 0.627 nan 8.210 nan 0.000 0.475 86 G N 5.719 114.519 108.800 -0.001 0.000 2.557 86 G HA2 0.404 4.364 3.960 -0.000 0.000 0.302 86 G HA3 0.404 4.364 3.960 -0.000 0.000 0.302 86 G C 0.857 175.756 174.900 -0.001 0.000 1.311 86 G CA -0.563 44.535 45.100 -0.003 0.000 1.030 86 G HN 0.561 nan 8.290 nan 0.000 0.509 87 R N 0.136 120.635 120.500 -0.001 0.000 2.127 87 R HA -0.140 4.200 4.340 -0.000 0.000 0.238 87 R C 2.381 178.683 176.300 0.003 0.000 1.134 87 R CA 1.457 57.557 56.100 -0.001 0.000 0.975 87 R CB -0.199 30.101 30.300 0.000 0.000 0.865 87 R HN 0.706 nan 8.270 nan 0.000 0.447 88 N N 1.321 120.026 118.700 0.008 0.000 2.205 88 N HA -0.198 4.542 4.740 -0.000 0.000 0.186 88 N C 1.524 177.042 175.510 0.013 0.000 1.015 88 N CA 1.512 54.570 53.050 0.013 0.000 0.862 88 N CB -0.269 38.229 38.487 0.019 0.000 0.986 88 N HN 0.311 nan 8.380 nan 0.000 0.429 89 L N -0.367 120.862 121.223 0.010 0.000 2.425 89 L HA 0.227 4.566 4.340 -0.000 0.000 0.215 89 L C 2.456 179.327 176.870 0.001 0.000 1.065 89 L CA -0.027 54.819 54.840 0.011 0.000 0.842 89 L CB -0.150 41.917 42.059 0.014 0.000 1.033 89 L HN -0.019 nan 8.230 nan 0.000 0.474 90 L N 0.366 121.585 121.223 -0.006 0.000 2.042 90 L HA -0.203 4.137 4.340 -0.000 0.000 0.210 90 L C 2.848 179.706 176.870 -0.020 0.000 1.076 90 L CA 2.062 56.891 54.840 -0.019 0.000 0.749 90 L CB -1.036 41.012 42.059 -0.019 0.000 0.893 90 L HN 0.454 nan 8.230 nan 0.000 0.432 91 T N -3.024 111.525 114.554 -0.009 0.000 2.759 91 T HA -0.281 4.069 4.350 -0.000 0.000 0.269 91 T C 1.703 176.402 174.700 -0.002 0.000 1.042 91 T CA 1.299 63.395 62.100 -0.006 0.000 1.140 91 T CB -0.397 68.471 68.868 0.000 0.000 0.864 91 T HN 0.421 nan 8.240 nan 0.000 0.455 92 Q N 0.926 120.729 119.800 0.004 0.000 2.369 92 Q HA 0.155 4.495 4.340 -0.000 0.000 0.206 92 Q C 2.226 178.239 176.000 0.022 0.000 0.963 92 Q CA 1.056 56.869 55.803 0.016 0.000 0.894 92 Q CB -0.428 28.324 28.738 0.022 0.000 0.965 92 Q HN 0.869 nan 8.270 nan 0.000 0.475 93 I N -4.527 116.041 120.570 -0.004 0.000 3.928 93 I HA 0.413 4.582 4.170 -0.000 0.000 0.335 93 I C 0.780 176.852 176.117 -0.076 0.000 1.325 93 I CA 0.303 61.586 61.300 -0.029 0.000 1.107 93 I CB 0.154 38.091 38.000 -0.105 0.000 1.014 93 I HN 0.097 nan 8.210 nan 0.000 0.400 94 G N 1.584 110.361 108.800 -0.038 0.000 2.176 94 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.252 94 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.252 94 G C 0.236 175.102 174.900 -0.056 0.000 1.024 94 G CA 0.123 45.202 45.100 -0.035 0.000 0.755 94 G HN 0.609 nan 8.290 nan 0.000 0.507 95 C N 2.053 121.314 119.300 -0.065 0.000 2.585 95 C HA 0.766 5.226 4.460 -0.000 0.000 0.406 95 C C 1.238 176.207 174.990 -0.035 0.000 1.312 95 C CA 0.745 59.726 59.018 -0.062 0.000 1.924 95 C CB -0.500 27.202 27.740 -0.063 0.000 2.578 95 C HN 0.999 nan 8.230 nan 0.000 0.580 96 T N 4.611 119.148 114.554 -0.029 0.000 2.916 96 T HA 0.601 4.951 4.350 -0.000 0.000 0.292 96 T C -0.744 173.955 174.700 -0.002 0.000 1.064 96 T CA -0.838 61.253 62.100 -0.015 0.000 1.011 96 T CB 1.036 69.892 68.868 -0.020 0.000 1.152 96 T HN 0.598 nan 8.240 nan 0.000 0.510 97 L N 1.927 123.162 121.223 0.019 0.000 2.292 97 L HA 0.536 4.876 4.340 -0.000 0.000 0.284 97 L C -0.475 176.435 176.870 0.067 0.000 1.065 97 L CA -0.691 54.187 54.840 0.062 0.000 0.806 97 L CB 0.819 42.941 42.059 0.105 0.000 1.175 97 L HN 0.733 nan 8.230 nan 0.000 0.431 98 N N 3.512 122.271 118.700 0.099 0.000 2.310 98 N HA 0.726 5.466 4.740 -0.000 0.000 0.292 98 N C -1.175 174.445 175.510 0.182 0.000 1.049 98 N CA -0.494 52.582 53.050 0.044 0.000 0.849 98 N CB 2.010 40.498 38.487 0.000 0.000 1.532 98 N HN 0.389 nan 8.380 nan 0.000 0.479 99 F N 0.000 119.926 119.950 -0.039 0.000 2.286 99 F HA 0.000 4.528 4.527 0.002 0.000 0.279 99 F CA 0.000 57.975 58.000 -0.042 0.000 1.383 99 F CB 0.000 38.968 39.000 -0.053 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574