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 3eky_1_B DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTIRIGGQLK EALLDTGADD TVLEEMNLPG KWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QIPIEICGHK 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 0.000 177.305 177.300 0.008 0.000 1.155 1 P CA 0.000 63.116 63.100 0.026 0.000 0.800 1 P CB 0.000 31.720 31.700 0.033 0.000 0.726 2 Q N 0.444 120.253 119.800 0.015 0.000 2.333 2 Q HA 0.727 5.066 4.340 -0.001 0.000 0.267 2 Q C -1.245 174.764 176.000 0.016 0.000 1.012 2 Q CA -0.729 55.081 55.803 0.012 0.000 0.824 2 Q CB 1.254 30.004 28.738 0.020 0.000 1.290 2 Q HN 0.409 nan 8.270 nan 0.000 0.449 3 I N 3.752 124.324 120.570 0.004 0.000 2.410 3 I HA 0.261 4.431 4.170 -0.001 0.000 0.286 3 I C 0.355 176.467 176.117 -0.008 0.000 1.009 3 I CA -0.721 60.583 61.300 0.007 0.000 1.111 3 I CB 1.888 39.885 38.000 -0.005 0.000 1.262 3 I HN 0.723 nan 8.210 nan 0.000 0.443 4 T N 3.527 118.088 114.554 0.011 0.000 2.788 4 T HA 0.446 4.795 4.350 -0.001 0.000 0.287 4 T C 0.435 175.067 174.700 -0.113 0.000 1.007 4 T CA -0.469 61.598 62.100 -0.056 0.000 1.005 4 T CB 1.161 70.065 68.868 0.060 0.000 1.012 4 T HN 0.484 nan 8.240 nan 0.000 0.530 5 L N -0.261 120.773 121.223 -0.314 0.000 3.066 5 L HA 0.338 4.677 4.340 -0.001 0.000 0.265 5 L C 1.073 177.802 176.870 -0.235 0.000 1.232 5 L CA -0.592 54.100 54.840 -0.245 0.000 1.031 5 L CB -0.205 41.702 42.059 -0.255 0.000 1.379 5 L HN 0.766 nan 8.230 nan 0.000 0.563 6 W N 1.664 122.958 121.300 -0.010 0.000 2.388 6 W HA -0.085 4.574 4.660 -0.002 0.000 0.294 6 W C 1.371 177.884 176.519 -0.011 0.000 1.212 6 W CA 0.400 57.739 57.345 -0.011 0.000 1.271 6 W CB 0.125 29.581 29.460 -0.008 0.000 1.126 6 W HN 0.108 nan 8.180 nan 0.000 0.535 7 K N 0.045 120.563 120.400 0.198 0.000 2.352 7 K HA 0.554 4.873 4.320 -0.001 0.000 0.240 7 K C -0.305 176.325 176.600 0.049 0.000 1.017 7 K CA -1.037 55.313 56.287 0.105 0.000 0.851 7 K CB 0.903 33.460 32.500 0.096 0.000 1.261 7 K HN -0.264 nan 8.250 nan 0.000 0.451 8 R N 1.390 121.907 120.500 0.029 0.000 2.538 8 R HA 0.045 4.384 4.340 -0.001 0.000 0.282 8 R C -1.882 174.423 176.300 0.008 0.000 1.009 8 R CA -1.090 55.015 56.100 0.009 0.000 1.063 8 R CB -0.125 30.178 30.300 0.005 0.000 0.945 8 R HN 0.476 nan 8.270 nan 0.000 0.414 9 P HA 0.037 nan 4.420 nan 0.000 0.237 9 P C -0.715 176.583 177.300 -0.004 0.000 1.788 9 P CA 0.224 63.321 63.100 -0.004 0.000 1.061 9 P CB 0.089 31.778 31.700 -0.019 0.000 1.967 10 L N 2.753 123.977 121.223 0.003 0.000 2.326 10 L HA 0.482 4.821 4.340 -0.001 0.000 0.278 10 L C 0.914 177.786 176.870 0.005 0.000 1.092 10 L CA -0.711 54.130 54.840 0.002 0.000 0.810 10 L CB 1.414 43.476 42.059 0.004 0.000 1.153 10 L HN 0.106 nan 8.230 nan 0.000 0.439 11 V N -0.810 119.106 119.914 0.002 0.000 3.160 11 V HA 0.579 4.698 4.120 -0.001 0.000 0.310 11 V C -0.153 175.945 176.094 0.007 0.000 1.181 11 V CA -0.719 61.585 62.300 0.006 0.000 1.047 11 V CB 1.906 33.731 31.823 0.004 0.000 1.068 11 V HN 0.623 nan 8.190 nan 0.000 0.441 12 T N 3.987 118.548 114.554 0.011 0.000 2.832 12 T HA 0.650 4.999 4.350 -0.001 0.000 0.296 12 T C 0.043 174.750 174.700 0.012 0.000 0.968 12 T CA 0.172 62.278 62.100 0.010 0.000 1.107 12 T CB 0.303 69.178 68.868 0.012 0.000 0.916 12 T HN 0.919 nan 8.240 nan 0.000 0.517 13 I N 0.395 120.968 120.570 0.006 0.000 2.797 13 I HA 0.815 4.984 4.170 -0.001 0.000 0.307 13 I C -0.353 175.765 176.117 0.002 0.000 1.033 13 I CA -1.531 59.773 61.300 0.006 0.000 1.071 13 I CB 2.072 40.072 38.000 0.001 0.000 1.255 13 I HN 0.387 nan 8.210 nan 0.000 0.445 14 R N 4.261 124.762 120.500 0.003 0.000 2.480 14 R HA 0.752 5.092 4.340 -0.001 0.000 0.306 14 R C -1.770 174.525 176.300 -0.009 0.000 0.958 14 R CA -0.625 55.473 56.100 -0.004 0.000 0.861 14 R CB 1.830 32.130 30.300 0.000 0.000 1.171 14 R HN 0.903 nan 8.270 nan 0.000 0.445 15 I N 3.306 123.864 120.570 -0.019 0.000 2.569 15 I HA 0.418 4.587 4.170 -0.001 0.000 0.290 15 I C 0.429 176.526 176.117 -0.035 0.000 1.088 15 I CA 0.034 61.317 61.300 -0.029 0.000 1.047 15 I CB 2.001 39.976 38.000 -0.043 0.000 1.237 15 I HN 0.893 nan 8.210 nan 0.000 0.421 16 G N 4.535 113.315 108.800 -0.033 0.000 2.225 16 G HA2 -0.187 3.772 3.960 -0.001 0.000 0.267 16 G HA3 -0.187 3.772 3.960 -0.001 0.000 0.267 16 G C 1.057 175.945 174.900 -0.020 0.000 1.024 16 G CA 0.469 45.551 45.100 -0.030 0.000 0.784 16 G HN 2.077 nan 8.290 nan 0.000 0.507 17 G N -2.091 106.700 108.800 -0.015 0.000 2.162 17 G HA2 -0.246 3.714 3.960 -0.001 0.000 0.260 17 G HA3 -0.246 3.714 3.960 -0.001 0.000 0.260 17 G C 0.207 175.100 174.900 -0.012 0.000 0.976 17 G CA 1.311 46.404 45.100 -0.011 0.000 0.655 17 G HN 1.197 nan 8.290 nan 0.000 0.533 18 Q N -0.757 119.033 119.800 -0.016 0.000 2.348 18 Q HA 0.760 5.099 4.340 -0.001 0.000 0.271 18 Q C 0.061 176.053 176.000 -0.015 0.000 1.067 18 Q CA -0.867 54.927 55.803 -0.015 0.000 0.839 18 Q CB 1.950 30.676 28.738 -0.020 0.000 1.354 18 Q HN 0.303 nan 8.270 nan 0.000 0.447 19 L N 1.525 122.741 121.223 -0.011 0.000 2.322 19 L HA 0.581 4.920 4.340 -0.001 0.000 0.279 19 L C -0.307 176.556 176.870 -0.011 0.000 1.036 19 L CA -0.502 54.333 54.840 -0.009 0.000 0.807 19 L CB 1.066 43.123 42.059 -0.004 0.000 1.226 19 L HN 0.457 nan 8.230 nan 0.000 0.433 20 K N 1.543 121.937 120.400 -0.010 0.000 2.509 20 K HA 0.462 4.781 4.320 -0.001 0.000 0.266 20 K C -1.348 175.248 176.600 -0.007 0.000 0.987 20 K CA -1.024 55.256 56.287 -0.011 0.000 0.868 20 K CB 2.455 34.945 32.500 -0.017 0.000 1.421 20 K HN 0.336 nan 8.250 nan 0.000 0.444 21 E N 0.894 121.090 120.200 -0.007 0.000 2.175 21 E HA 0.582 4.931 4.350 -0.001 0.000 0.278 21 E C -1.101 175.495 176.600 -0.007 0.000 0.969 21 E CA -0.521 55.877 56.400 -0.004 0.000 0.796 21 E CB 1.933 31.631 29.700 -0.003 0.000 1.104 21 E HN 0.662 nan 8.360 nan 0.000 0.395 22 A N 2.571 125.388 122.820 -0.006 0.000 2.539 22 A HA 0.537 4.856 4.320 -0.001 0.000 0.296 22 A C -1.399 176.180 177.584 -0.008 0.000 1.073 22 A CA -0.731 51.301 52.037 -0.008 0.000 0.700 22 A CB 1.210 20.204 19.000 -0.009 0.000 1.296 22 A HN 0.431 nan 8.150 nan 0.000 0.405 23 L N 1.657 122.873 121.223 -0.011 0.000 2.290 23 L HA 0.485 4.824 4.340 -0.001 0.000 0.284 23 L C -0.592 176.268 176.870 -0.016 0.000 1.078 23 L CA -0.158 54.674 54.840 -0.013 0.000 0.815 23 L CB 0.541 42.591 42.059 -0.015 0.000 1.162 23 L HN 0.576 nan 8.230 nan 0.000 0.435 24 L N 5.144 126.356 121.223 -0.018 0.000 2.407 24 L HA 0.243 4.582 4.340 -0.001 0.000 0.282 24 L C -0.408 176.448 176.870 -0.024 0.000 1.110 24 L CA -0.037 54.790 54.840 -0.022 0.000 0.863 24 L CB 0.151 42.194 42.059 -0.026 0.000 1.207 24 L HN 0.577 nan 8.230 nan 0.000 0.454 25 D N 1.858 122.245 120.400 -0.022 0.000 2.446 25 D HA 0.103 4.742 4.640 -0.001 0.000 0.251 25 D C 1.235 177.521 176.300 -0.022 0.000 1.137 25 D CA -0.406 53.580 54.000 -0.024 0.000 0.890 25 D CB 1.406 42.192 40.800 -0.023 0.000 1.071 25 D HN 0.547 nan 8.370 nan 0.000 0.528 26 T N -0.231 114.309 114.554 -0.023 0.000 3.007 26 T HA 0.006 4.355 4.350 -0.001 0.000 0.270 26 T C 1.677 176.366 174.700 -0.018 0.000 1.107 26 T CA 0.659 62.748 62.100 -0.018 0.000 1.118 26 T CB 0.027 68.886 68.868 -0.015 0.000 0.889 26 T HN 0.300 nan 8.240 nan 0.000 0.506 27 G N 0.552 109.337 108.800 -0.024 0.000 3.088 27 G HA2 0.503 4.462 3.960 -0.001 0.000 0.212 27 G HA3 0.503 4.462 3.960 -0.001 0.000 0.212 27 G C 0.380 175.264 174.900 -0.027 0.000 1.173 27 G CA -0.007 45.077 45.100 -0.027 0.000 0.779 27 G HN 0.810 nan 8.290 nan 0.000 0.540 28 A N 0.311 123.118 122.820 -0.023 0.000 2.271 28 A HA 0.547 4.866 4.320 -0.001 0.000 0.317 28 A C 0.546 178.123 177.584 -0.013 0.000 1.245 28 A CA -0.481 51.543 52.037 -0.021 0.000 0.857 28 A CB 0.954 19.942 19.000 -0.020 0.000 1.175 28 A HN 0.028 nan 8.150 nan 0.000 0.512 29 D N 0.874 121.268 120.400 -0.011 0.000 2.117 29 D HA -0.044 4.595 4.640 -0.001 0.000 0.198 29 D C 0.072 176.375 176.300 0.005 0.000 0.982 29 D CA 1.660 55.660 54.000 -0.001 0.000 0.828 29 D CB 0.254 41.056 40.800 0.003 0.000 0.967 29 D HN 0.617 nan 8.370 nan 0.000 0.464 30 D N -0.932 119.470 120.400 0.004 0.000 2.374 30 D HA 0.276 4.915 4.640 -0.001 0.000 0.239 30 D C -0.410 175.895 176.300 0.008 0.000 0.991 30 D CA -0.307 53.701 54.000 0.013 0.000 0.960 30 D CB 1.546 42.358 40.800 0.020 0.000 1.284 30 D HN -0.251 nan 8.370 nan 0.000 0.512 31 T N 0.561 115.124 114.554 0.016 0.000 2.744 31 T HA 0.442 4.791 4.350 -0.001 0.000 0.291 31 T C -0.222 174.488 174.700 0.016 0.000 0.957 31 T CA -0.481 61.627 62.100 0.012 0.000 1.002 31 T CB 0.765 69.641 68.868 0.015 0.000 0.919 31 T HN 0.029 nan 8.240 nan 0.000 0.468 32 V N 5.711 125.628 119.914 0.005 0.000 2.443 32 V HA 0.454 4.573 4.120 -0.001 0.000 0.293 32 V C -0.280 175.810 176.094 -0.007 0.000 1.021 32 V CA -0.879 61.423 62.300 0.004 0.000 0.848 32 V CB 1.323 33.144 31.823 -0.003 0.000 0.998 32 V HN 0.738 nan 8.190 nan 0.000 0.424 33 L N 3.083 124.300 121.223 -0.010 0.000 2.334 33 L HA 0.570 4.909 4.340 -0.001 0.000 0.275 33 L C 0.583 177.436 176.870 -0.029 0.000 1.036 33 L CA -0.735 54.091 54.840 -0.024 0.000 0.807 33 L CB 1.725 43.761 42.059 -0.038 0.000 1.231 33 L HN 0.603 nan 8.230 nan 0.000 0.438 34 E N 0.870 121.052 120.200 -0.030 0.000 2.436 34 E HA -0.063 4.286 4.350 -0.001 0.000 0.262 34 E C -0.275 176.300 176.600 -0.043 0.000 1.063 34 E CA -0.139 56.242 56.400 -0.032 0.000 0.944 34 E CB 0.440 30.123 29.700 -0.028 0.000 0.950 34 E HN 0.344 nan 8.360 nan 0.000 0.444 35 E N 2.899 123.074 120.200 -0.043 0.000 2.820 35 E HA -0.088 4.261 4.350 -0.001 0.000 0.251 35 E C -0.855 175.710 176.600 -0.059 0.000 0.944 35 E CA 0.889 57.257 56.400 -0.053 0.000 0.955 35 E CB -0.025 29.648 29.700 -0.045 0.000 0.904 35 E HN 0.410 nan 8.360 nan 0.000 0.513 36 M N 2.614 122.167 119.600 -0.079 0.000 2.470 36 M HA 0.454 4.933 4.480 -0.001 0.000 0.285 36 M C -0.789 175.449 176.300 -0.103 0.000 1.213 36 M CA -1.020 54.229 55.300 -0.085 0.000 0.901 36 M CB 1.757 34.299 32.600 -0.096 0.000 1.718 36 M HN 0.107 nan 8.290 nan 0.000 0.469 37 N N 2.364 121.016 118.700 -0.080 0.000 3.331 37 N HA 0.325 5.064 4.740 -0.001 0.000 0.303 37 N C -1.534 173.927 175.510 -0.082 0.000 1.326 37 N CA -0.288 52.724 53.050 -0.063 0.000 1.207 37 N CB -0.081 38.388 38.487 -0.030 0.000 1.477 37 N HN 0.698 nan 8.380 nan 0.000 0.541 38 L N 2.461 123.580 121.223 -0.174 0.000 2.416 38 L HA 0.392 4.731 4.340 -0.001 0.000 0.272 38 L C -1.736 175.070 176.870 -0.107 0.000 1.161 38 L CA -1.210 53.477 54.840 -0.256 0.000 0.845 38 L CB 0.159 41.840 42.059 -0.631 0.000 1.119 38 L HN 0.350 nan 8.230 nan 0.000 0.464 39 P HA 0.533 nan 4.420 nan 0.000 0.276 39 P C -0.324 177.108 177.300 0.220 0.000 1.261 39 P CA -0.029 63.132 63.100 0.100 0.000 0.800 39 P CB 0.916 32.652 31.700 0.059 0.000 1.066 40 G N -2.012 106.944 108.800 0.261 0.000 2.541 40 G HA2 0.349 4.308 3.960 -0.001 0.000 0.686 40 G HA3 0.349 4.308 3.960 -0.001 0.000 0.686 40 G C -0.526 174.577 174.900 0.339 0.000 1.286 40 G CA -0.286 44.983 45.100 0.281 0.000 0.894 40 G HN 0.655 nan 8.290 nan 0.000 0.575 41 K N -0.065 120.446 120.400 0.184 0.000 2.202 41 K HA 0.732 5.051 4.320 -0.001 0.000 0.264 41 K C 0.446 177.045 176.600 -0.002 0.000 1.010 41 K CA 0.813 57.123 56.287 0.037 0.000 0.940 41 K CB 0.608 33.084 32.500 -0.041 0.000 0.983 41 K HN 1.984 nan 8.250 nan 0.000 0.475 42 W N -0.450 120.675 121.300 -0.292 0.000 3.025 42 W HA 0.605 5.265 4.660 -0.000 0.000 0.343 42 W C -1.239 175.124 176.519 -0.259 0.000 1.246 42 W CA -1.051 56.002 57.345 -0.487 0.000 1.178 42 W CB 0.769 29.636 29.460 -0.988 0.000 1.463 42 W HN 0.633 nan 8.180 nan 0.000 0.578 43 K N 1.090 121.516 120.400 0.043 0.000 2.371 43 K HA 0.573 4.892 4.320 -0.001 0.000 0.251 43 K C -2.860 173.901 176.600 0.268 0.000 0.934 43 K CA -1.962 54.310 56.287 -0.024 0.000 0.798 43 K CB 2.297 34.767 32.500 -0.050 0.000 1.204 43 K HN -0.122 nan 8.250 nan 0.000 0.427 44 P HA 0.074 nan 4.420 nan 0.000 0.268 44 P C -1.112 176.282 177.300 0.156 0.000 1.205 44 P CA -0.205 63.074 63.100 0.300 0.000 0.771 44 P CB 0.596 32.413 31.700 0.196 0.000 0.858 45 K N 2.338 122.825 120.400 0.145 0.000 2.532 45 K HA 0.591 4.910 4.320 -0.001 0.000 0.265 45 K C -1.382 175.284 176.600 0.111 0.000 0.948 45 K CA -0.718 55.633 56.287 0.106 0.000 0.842 45 K CB 1.575 34.135 32.500 0.100 0.000 1.392 45 K HN 0.371 nan 8.250 nan 0.000 0.436 46 M N 4.952 124.627 119.600 0.124 0.000 2.253 46 M HA 0.454 4.933 4.480 -0.001 0.000 0.314 46 M C -0.652 175.839 176.300 0.318 0.000 1.019 46 M CA -0.902 54.514 55.300 0.193 0.000 0.932 46 M CB 1.550 34.229 32.600 0.131 0.000 1.606 46 M HN 0.514 nan 8.290 nan 0.000 0.430 47 I N -0.368 120.376 120.570 0.289 0.000 2.569 47 I HA 0.962 5.131 4.170 -0.001 0.000 0.296 47 I C -0.166 175.852 176.117 -0.166 0.000 1.028 47 I CA -0.796 60.586 61.300 0.137 0.000 1.082 47 I CB 2.053 40.077 38.000 0.040 0.000 1.264 47 I HN 0.658 nan 8.210 nan 0.000 0.429 48 G N 2.894 111.310 108.800 -0.640 0.000 2.379 48 G HA2 0.693 4.653 3.960 -0.001 0.000 0.327 48 G HA3 0.693 4.653 3.960 -0.001 0.000 0.327 48 G C -0.423 174.149 174.900 -0.547 0.000 1.145 48 G CA -0.544 43.789 45.100 -1.278 0.000 0.905 48 G HN 1.049 nan 8.290 nan 0.000 0.466 49 G N 0.275 108.834 108.800 -0.402 0.000 3.209 49 G HA2 0.422 4.381 3.960 -0.001 0.000 0.236 49 G HA3 0.422 4.381 3.960 -0.001 0.000 0.236 49 G C 0.906 175.703 174.900 -0.172 0.000 1.329 49 G CA -0.681 44.289 45.100 -0.216 0.000 1.015 49 G HN 0.553 nan 8.290 nan 0.000 0.571 50 I N 0.083 120.590 120.570 -0.105 0.000 2.361 50 I HA -0.066 4.103 4.170 -0.001 0.000 0.251 50 I C 2.238 178.321 176.117 -0.057 0.000 1.133 50 I CA 1.641 62.898 61.300 -0.073 0.000 1.413 50 I CB 0.097 38.067 38.000 -0.050 0.000 1.073 50 I HN 0.507 nan 8.210 nan 0.000 0.424 51 G N -0.325 108.442 108.800 -0.055 0.000 3.088 51 G HA2 0.463 4.422 3.960 -0.001 0.000 0.217 51 G HA3 0.463 4.422 3.960 -0.001 0.000 0.217 51 G C 0.496 175.391 174.900 -0.010 0.000 1.159 51 G CA 0.508 45.593 45.100 -0.025 0.000 0.760 51 G HN 0.631 nan 8.290 nan 0.000 0.550 52 G N -0.763 108.009 108.800 -0.046 0.000 2.270 52 G HA2 0.168 4.128 3.960 -0.001 0.000 0.268 52 G HA3 0.168 4.128 3.960 -0.001 0.000 0.268 52 G C -1.244 173.601 174.900 -0.091 0.000 1.312 52 G CA -1.100 44.013 45.100 0.021 0.000 1.050 52 G HN 0.137 nan 8.290 nan 0.000 0.474 53 F N 0.860 120.813 119.950 0.004 0.000 2.470 53 F HA 0.810 5.337 4.527 -0.001 0.000 0.329 53 F C 1.055 176.858 175.800 0.005 0.000 1.072 53 F CA -0.390 57.613 58.000 0.006 0.000 0.989 53 F CB 1.769 40.774 39.000 0.008 0.000 1.193 53 F HN 0.625 nan 8.300 nan 0.000 0.481 54 I N -1.146 119.522 120.570 0.165 0.000 2.892 54 I HA 0.595 4.764 4.170 -0.001 0.000 0.306 54 I C -1.289 174.897 176.117 0.114 0.000 1.078 54 I CA -1.231 60.133 61.300 0.106 0.000 1.032 54 I CB 2.239 40.265 38.000 0.044 0.000 1.229 54 I HN 0.387 nan 8.210 nan 0.000 0.435 55 K N 3.364 123.810 120.400 0.077 0.000 2.234 55 K HA 0.586 4.905 4.320 -0.001 0.000 0.282 55 K C -0.576 176.045 176.600 0.035 0.000 1.039 55 K CA -0.588 55.739 56.287 0.067 0.000 0.928 55 K CB 1.775 34.308 32.500 0.055 0.000 1.039 55 K HN 0.577 nan 8.250 nan 0.000 0.470 56 V N -0.133 119.805 119.914 0.040 0.000 3.102 56 V HA 0.570 4.689 4.120 -0.001 0.000 0.312 56 V C -0.798 175.284 176.094 -0.019 0.000 1.135 56 V CA -1.349 60.952 62.300 0.001 0.000 1.022 56 V CB 1.945 33.785 31.823 0.029 0.000 1.056 56 V HN 0.670 nan 8.190 nan 0.000 0.436 57 R N 1.753 122.181 120.500 -0.120 0.000 2.255 57 R HA 0.454 4.793 4.340 -0.001 0.000 0.326 57 R C -0.629 175.668 176.300 -0.005 0.000 0.986 57 R CA -0.420 55.551 56.100 -0.215 0.000 0.847 57 R CB 1.732 31.540 30.300 -0.820 0.000 1.111 57 R HN 0.894 nan 8.270 nan 0.000 0.452 58 Q N 3.661 123.506 119.800 0.075 0.000 2.322 58 Q HA 0.172 4.511 4.340 -0.001 0.000 0.256 58 Q C -1.374 174.616 176.000 -0.017 0.000 0.960 58 Q CA -0.356 55.495 55.803 0.080 0.000 0.934 58 Q CB 0.600 29.392 28.738 0.089 0.000 1.200 58 Q HN 0.489 nan 8.270 nan 0.000 0.435 59 Y N 2.307 122.678 120.300 0.119 0.000 2.341 59 Y HA 0.321 4.871 4.550 -0.001 0.000 0.337 59 Y C -0.131 175.815 175.900 0.075 0.000 1.014 59 Y CA -0.726 57.441 58.100 0.113 0.000 1.111 59 Y CB 1.441 39.949 38.460 0.080 0.000 1.194 59 Y HN 0.570 nan 8.280 nan 0.000 0.462 60 D N 2.409 122.927 120.400 0.198 0.000 2.228 60 D HA 0.179 4.818 4.640 -0.001 0.000 0.247 60 D C -0.343 176.024 176.300 0.111 0.000 0.995 60 D CA -0.274 53.800 54.000 0.124 0.000 0.903 60 D CB 1.341 42.189 40.800 0.080 0.000 1.205 60 D HN 0.460 nan 8.370 nan 0.000 0.459 61 Q N 0.385 120.233 119.800 0.080 0.000 2.451 61 Q HA -0.161 4.178 4.340 -0.001 0.000 0.305 61 Q C -0.614 175.423 176.000 0.062 0.000 1.345 61 Q CA 0.636 56.476 55.803 0.061 0.000 0.854 61 Q CB -1.084 27.685 28.738 0.052 0.000 1.162 61 Q HN 0.416 nan 8.270 nan 0.000 0.440 62 I N 1.283 121.891 120.570 0.063 0.000 2.315 62 I HA 0.267 4.437 4.170 -0.001 0.000 0.291 62 I C -1.842 174.291 176.117 0.027 0.000 1.006 62 I CA -2.405 58.922 61.300 0.044 0.000 1.265 62 I CB 0.759 38.781 38.000 0.036 0.000 1.387 62 I HN -0.130 nan 8.210 nan 0.000 0.475 63 P HA 0.372 nan 4.420 nan 0.000 0.271 63 P C -0.439 176.866 177.300 0.008 0.000 1.216 63 P CA 0.096 63.205 63.100 0.015 0.000 0.771 63 P CB 0.863 32.570 31.700 0.012 0.000 0.864 64 I N 1.546 122.123 120.570 0.012 0.000 2.894 64 I HA 0.339 4.509 4.170 -0.001 0.000 0.302 64 I C 0.067 176.195 176.117 0.019 0.000 1.188 64 I CA -0.861 60.445 61.300 0.010 0.000 1.014 64 I CB 2.799 40.804 38.000 0.008 0.000 1.242 64 I HN 0.204 nan 8.210 nan 0.000 0.430 65 E N 4.611 124.823 120.200 0.019 0.000 2.195 65 E HA 0.641 4.990 4.350 -0.001 0.000 0.271 65 E C -1.321 175.302 176.600 0.039 0.000 0.923 65 E CA -0.730 55.691 56.400 0.034 0.000 0.790 65 E CB 3.134 32.849 29.700 0.026 0.000 1.155 65 E HN 0.348 nan 8.360 nan 0.000 0.402 66 I N 1.746 122.354 120.570 0.063 0.000 2.439 66 I HA 0.145 4.314 4.170 -0.001 0.000 0.285 66 I C -0.235 175.938 176.117 0.092 0.000 1.021 66 I CA -0.629 60.701 61.300 0.051 0.000 1.091 66 I CB 1.364 39.379 38.000 0.025 0.000 1.242 66 I HN 0.716 nan 8.210 nan 0.000 0.439 67 C N 5.039 124.384 119.300 0.075 0.000 4.165 67 C HA -0.158 4.301 4.460 -0.001 0.000 0.299 67 C C 1.652 176.758 174.990 0.194 0.000 1.445 67 C CA 0.659 59.742 59.018 0.109 0.000 2.029 67 C CB -2.631 25.160 27.740 0.086 0.000 1.288 67 C HN 1.353 nan 8.230 nan 0.000 0.752 68 G N -1.401 107.471 108.800 0.120 0.000 2.179 68 G HA2 -0.254 3.705 3.960 -0.001 0.000 0.260 68 G HA3 -0.254 3.705 3.960 -0.001 0.000 0.260 68 G C -0.312 174.582 174.900 -0.009 0.000 0.977 68 G CA 0.698 45.828 45.100 0.050 0.000 0.641 68 G HN 0.876 nan 8.290 nan 0.000 0.533 69 H N 1.023 120.094 119.070 0.002 0.000 2.552 69 H HA 0.543 5.098 4.556 -0.002 0.000 0.311 69 H C 0.551 175.881 175.328 0.002 0.000 1.071 69 H CA -0.280 55.770 56.048 0.002 0.000 1.307 69 H CB 0.882 30.645 29.762 0.003 0.000 1.416 69 H HN 0.256 nan 8.280 nan 0.000 0.464 70 K N 2.109 122.551 120.400 0.070 0.000 2.326 70 K HA 0.609 4.929 4.320 -0.001 0.000 0.275 70 K C -0.315 176.319 176.600 0.056 0.000 1.018 70 K CA -0.329 55.986 56.287 0.046 0.000 0.962 70 K CB 1.000 33.511 32.500 0.018 0.000 0.953 70 K HN 0.656 nan 8.250 nan 0.000 0.475 71 A N 2.892 125.737 122.820 0.042 0.000 2.569 71 A HA 0.796 5.115 4.320 -0.001 0.000 0.290 71 A C -1.548 176.053 177.584 0.028 0.000 1.136 71 A CA -0.800 51.259 52.037 0.036 0.000 0.710 71 A CB 1.414 20.435 19.000 0.036 0.000 1.303 71 A HN 0.750 nan 8.150 nan 0.000 0.413 72 I N -0.140 120.446 120.570 0.027 0.000 2.680 72 I HA 0.664 4.834 4.170 -0.001 0.000 0.291 72 I C -0.141 175.994 176.117 0.031 0.000 1.244 72 I CA 0.448 61.765 61.300 0.028 0.000 1.042 72 I CB 1.851 39.867 38.000 0.026 0.000 1.277 72 I HN 1.401 nan 8.210 nan 0.000 0.423 73 G N 3.816 112.638 108.800 0.036 0.000 2.364 73 G HA2 0.254 4.213 3.960 -0.001 0.000 0.286 73 G HA3 0.254 4.213 3.960 -0.001 0.000 0.286 73 G C -1.356 173.578 174.900 0.056 0.000 1.241 73 G CA -0.466 44.658 45.100 0.041 0.000 0.887 73 G HN 0.436 nan 8.290 nan 0.000 0.484 74 T N 0.484 115.073 114.554 0.058 0.000 2.817 74 T HA 0.545 4.894 4.350 -0.001 0.000 0.293 74 T C -0.365 174.382 174.700 0.079 0.000 0.964 74 T CA -0.009 62.138 62.100 0.079 0.000 1.085 74 T CB 1.338 70.247 68.868 0.069 0.000 0.921 74 T HN 0.565 nan 8.240 nan 0.000 0.502 75 V N 5.319 125.301 119.914 0.113 0.000 2.531 75 V HA 0.425 4.544 4.120 -0.001 0.000 0.301 75 V C -0.264 175.921 176.094 0.151 0.000 1.034 75 V CA -0.876 61.482 62.300 0.096 0.000 0.865 75 V CB 1.609 33.466 31.823 0.057 0.000 0.995 75 V HN 0.722 nan 8.190 nan 0.000 0.424 76 L N 5.287 126.571 121.223 0.102 0.000 2.307 76 L HA 0.689 5.028 4.340 -0.001 0.000 0.282 76 L C -0.607 176.308 176.870 0.075 0.000 1.051 76 L CA -0.755 54.148 54.840 0.106 0.000 0.804 76 L CB 1.736 43.834 42.059 0.066 0.000 1.197 76 L HN 0.329 nan 8.230 nan 0.000 0.431 77 V N 1.935 121.901 119.914 0.087 0.000 2.495 77 V HA 0.939 5.058 4.120 -0.001 0.000 0.298 77 V C 0.343 176.421 176.094 -0.027 0.000 1.031 77 V CA -0.287 62.024 62.300 0.018 0.000 0.871 77 V CB 1.391 33.221 31.823 0.011 0.000 0.988 77 V HN 1.007 nan 8.190 nan 0.000 0.432 78 G N 4.628 113.407 108.800 -0.034 0.000 2.430 78 G HA2 0.495 4.454 3.960 -0.001 0.000 0.300 78 G HA3 0.495 4.454 3.960 -0.001 0.000 0.300 78 G C -3.154 171.728 174.900 -0.030 0.000 1.330 78 G CA -0.607 44.470 45.100 -0.039 0.000 0.813 78 G HN 0.400 nan 8.290 nan 0.000 0.487 79 P HA 0.184 nan 4.420 nan 0.000 0.225 79 P C 0.240 177.531 177.300 -0.014 0.000 1.768 79 P CA 0.297 63.387 63.100 -0.018 0.000 0.943 79 P CB -0.123 31.570 31.700 -0.012 0.000 1.936 80 T N 1.800 116.343 114.554 -0.017 0.000 2.909 80 T HA 0.301 4.651 4.350 -0.001 0.000 0.289 80 T C -1.207 173.482 174.700 -0.017 0.000 1.005 80 T CA -1.963 60.126 62.100 -0.017 0.000 1.084 80 T CB 0.700 69.557 68.868 -0.019 0.000 0.975 80 T HN 0.060 nan 8.240 nan 0.000 0.509 81 P HA 0.172 nan 4.420 nan 0.000 0.241 81 P C -0.011 177.280 177.300 -0.015 0.000 1.191 81 P CA 0.255 63.346 63.100 -0.014 0.000 0.771 81 P CB 0.217 31.909 31.700 -0.013 0.000 0.929 82 V N 0.083 119.987 119.914 -0.016 0.000 2.932 82 V HA 0.365 4.484 4.120 -0.001 0.000 0.307 82 V C -1.414 174.670 176.094 -0.017 0.000 1.147 82 V CA -1.083 61.208 62.300 -0.016 0.000 0.951 82 V CB 2.182 33.996 31.823 -0.015 0.000 1.031 82 V HN -0.174 nan 8.190 nan 0.000 0.426 83 N N 5.526 124.216 118.700 -0.016 0.000 2.475 83 N HA 0.426 5.165 4.740 -0.001 0.000 0.267 83 N C -0.722 174.779 175.510 -0.015 0.000 1.169 83 N CA 0.351 53.391 53.050 -0.016 0.000 0.947 83 N CB 1.100 39.577 38.487 -0.017 0.000 1.061 83 N HN 0.621 nan 8.380 nan 0.000 0.466 84 I N 3.406 123.967 120.570 -0.014 0.000 2.410 84 I HA 0.261 4.431 4.170 -0.001 0.000 0.286 84 I C -0.278 175.832 176.117 -0.011 0.000 1.009 84 I CA -0.718 60.574 61.300 -0.014 0.000 1.111 84 I CB 1.576 39.566 38.000 -0.017 0.000 1.262 84 I HN 0.165 nan 8.210 nan 0.000 0.443 85 I N 5.736 126.299 120.570 -0.011 0.000 2.301 85 I HA 0.336 4.506 4.170 -0.001 0.000 0.292 85 I C 0.923 177.034 176.117 -0.010 0.000 1.046 85 I CA 0.102 61.397 61.300 -0.009 0.000 1.282 85 I CB 0.485 38.479 38.000 -0.010 0.000 1.409 85 I HN 0.590 nan 8.210 nan 0.000 0.484 86 G N 5.795 114.592 108.800 -0.005 0.000 2.557 86 G HA2 0.380 4.340 3.960 -0.001 0.000 0.302 86 G HA3 0.380 4.340 3.960 -0.001 0.000 0.302 86 G C 0.858 175.756 174.900 -0.004 0.000 1.311 86 G CA -0.548 44.548 45.100 -0.006 0.000 1.030 86 G HN 0.569 nan 8.290 nan 0.000 0.509 87 R N 0.108 120.606 120.500 -0.003 0.000 2.152 87 R HA -0.123 4.216 4.340 -0.001 0.000 0.232 87 R C 2.407 178.709 176.300 0.003 0.000 1.117 87 R CA 1.288 57.387 56.100 -0.002 0.000 0.981 87 R CB -0.139 30.160 30.300 -0.001 0.000 0.870 87 R HN 0.709 nan 8.270 nan 0.000 0.451 88 N N 1.280 119.984 118.700 0.007 0.000 2.205 88 N HA -0.205 4.534 4.740 -0.001 0.000 0.186 88 N C 1.502 177.020 175.510 0.012 0.000 1.015 88 N CA 1.527 54.585 53.050 0.012 0.000 0.862 88 N CB -0.241 38.257 38.487 0.019 0.000 0.986 88 N HN 0.304 nan 8.380 nan 0.000 0.429 89 L N -0.277 120.952 121.223 0.009 0.000 2.425 89 L HA 0.216 4.556 4.340 -0.001 0.000 0.215 89 L C 2.444 179.314 176.870 0.000 0.000 1.065 89 L CA 0.007 54.852 54.840 0.009 0.000 0.842 89 L CB -0.146 41.918 42.059 0.010 0.000 1.033 89 L HN -0.010 nan 8.230 nan 0.000 0.474 90 L N 0.240 121.459 121.223 -0.007 0.000 2.083 90 L HA -0.181 4.158 4.340 -0.001 0.000 0.209 90 L C 2.833 179.692 176.870 -0.018 0.000 1.083 90 L CA 1.921 56.750 54.840 -0.019 0.000 0.752 90 L CB -1.028 41.018 42.059 -0.020 0.000 0.899 90 L HN 0.444 nan 8.230 nan 0.000 0.433 91 T N -3.152 111.398 114.554 -0.007 0.000 2.788 91 T HA -0.239 4.110 4.350 -0.001 0.000 0.268 91 T C 1.761 176.462 174.700 0.002 0.000 1.044 91 T CA 1.104 63.202 62.100 -0.003 0.000 1.139 91 T CB -0.341 68.528 68.868 0.002 0.000 0.867 91 T HN 0.393 nan 8.240 nan 0.000 0.454 92 Q N 1.056 120.860 119.800 0.008 0.000 2.167 92 Q HA 0.076 4.416 4.340 -0.001 0.000 0.202 92 Q C 2.363 178.379 176.000 0.027 0.000 0.970 92 Q CA 1.402 57.216 55.803 0.019 0.000 0.855 92 Q CB -0.500 28.252 28.738 0.023 0.000 0.911 92 Q HN 0.858 nan 8.270 nan 0.000 0.438 93 I N -3.860 116.715 120.570 0.009 0.000 3.812 93 I HA 0.356 4.525 4.170 -0.001 0.000 0.320 93 I C 0.783 176.873 176.117 -0.045 0.000 1.276 93 I CA 0.476 61.774 61.300 -0.003 0.000 1.164 93 I CB -0.074 37.883 38.000 -0.073 0.000 1.009 93 I HN 0.148 nan 8.210 nan 0.000 0.431 94 G N 1.491 110.278 108.800 -0.021 0.000 2.160 94 G HA2 -0.309 3.650 3.960 -0.001 0.000 0.244 94 G HA3 -0.309 3.650 3.960 -0.001 0.000 0.244 94 G C 0.222 175.096 174.900 -0.043 0.000 1.022 94 G CA 0.099 45.187 45.100 -0.019 0.000 0.741 94 G HN 0.616 nan 8.290 nan 0.000 0.508 95 C N 2.007 121.274 119.300 -0.055 0.000 2.585 95 C HA 0.805 5.264 4.460 -0.001 0.000 0.406 95 C C 1.166 176.137 174.990 -0.032 0.000 1.312 95 C CA 0.756 59.739 59.018 -0.057 0.000 1.924 95 C CB -0.339 27.363 27.740 -0.064 0.000 2.578 95 C HN 1.071 nan 8.230 nan 0.000 0.580 96 T N 4.672 119.210 114.554 -0.027 0.000 2.906 96 T HA 0.606 4.955 4.350 -0.001 0.000 0.295 96 T C -0.767 173.932 174.700 -0.002 0.000 1.075 96 T CA -0.816 61.276 62.100 -0.014 0.000 1.005 96 T CB 1.005 69.863 68.868 -0.017 0.000 1.136 96 T HN 0.623 nan 8.240 nan 0.000 0.498 97 L N 1.857 123.090 121.223 0.018 0.000 2.334 97 L HA 0.579 4.918 4.340 -0.001 0.000 0.277 97 L C -0.450 176.457 176.870 0.062 0.000 1.075 97 L CA -0.772 54.103 54.840 0.058 0.000 0.804 97 L CB 0.959 43.080 42.059 0.102 0.000 1.174 97 L HN 0.746 nan 8.230 nan 0.000 0.438 98 N N 2.947 121.707 118.700 0.100 0.000 2.336 98 N HA 0.699 5.439 4.740 -0.001 0.000 0.290 98 N C -1.221 174.392 175.510 0.172 0.000 1.058 98 N CA -0.506 52.567 53.050 0.039 0.000 0.865 98 N CB 1.951 40.438 38.487 0.000 0.000 1.581 98 N HN 0.408 nan 8.380 nan 0.000 0.480 99 F N 0.000 119.930 119.950 -0.033 0.000 2.286 99 F HA 0.000 4.526 4.527 -0.001 0.000 0.279 99 F CA 0.000 57.980 58.000 -0.033 0.000 1.383 99 F CB 0.000 38.974 39.000 -0.043 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574