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 2qi3_1_A 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 0.000 177.299 177.300 -0.001 0.000 1.155 1 P CA 0.000 63.109 63.100 0.015 0.000 0.800 1 P CB 0.000 31.711 31.700 0.019 0.000 0.726 2 Q N 0.611 120.420 119.800 0.014 0.000 2.271 2 Q HA 0.686 5.027 4.340 0.001 0.000 0.258 2 Q C -1.010 175.005 176.000 0.024 0.000 0.936 2 Q CA -0.629 55.184 55.803 0.017 0.000 0.909 2 Q CB 0.860 29.616 28.738 0.030 0.000 1.253 2 Q HN 0.391 nan 8.270 nan 0.000 0.440 3 I N 3.820 124.400 120.570 0.016 0.000 2.418 3 I HA 0.271 4.441 4.170 0.001 0.000 0.287 3 I C 0.298 176.427 176.117 0.020 0.000 1.008 3 I CA -0.725 60.587 61.300 0.021 0.000 1.104 3 I CB 1.913 39.914 38.000 0.001 0.000 1.264 3 I HN 0.712 nan 8.210 nan 0.000 0.438 4 T N 3.482 118.071 114.554 0.060 0.000 2.824 4 T HA 0.530 4.880 4.350 0.001 0.000 0.277 4 T C 0.391 175.073 174.700 -0.029 0.000 0.975 4 T CA -0.577 61.550 62.100 0.045 0.000 0.966 4 T CB 1.409 70.449 68.868 0.285 0.000 1.054 4 T HN 0.491 nan 8.240 nan 0.000 0.533 5 L N -0.359 120.726 121.223 -0.231 0.000 3.122 5 L HA 0.281 4.622 4.340 0.001 0.000 0.274 5 L C 1.468 178.178 176.870 -0.267 0.000 1.222 5 L CA -0.571 54.124 54.840 -0.242 0.000 1.028 5 L CB 0.058 41.943 42.059 -0.290 0.000 1.386 5 L HN 0.710 nan 8.230 nan 0.000 0.578 6 W N 1.912 123.207 121.300 -0.008 0.000 2.465 6 W HA -0.025 4.636 4.660 0.002 0.000 0.268 6 W C 1.240 177.754 176.519 -0.009 0.000 1.242 6 W CA 0.672 58.011 57.345 -0.009 0.000 1.248 6 W CB -0.143 29.314 29.460 -0.006 0.000 1.118 6 W HN 0.119 nan 8.180 nan 0.000 0.587 7 K N 0.829 121.332 120.400 0.171 0.000 2.295 7 K HA 0.521 4.842 4.320 0.001 0.000 0.239 7 K C 0.049 176.671 176.600 0.037 0.000 0.991 7 K CA -0.929 55.413 56.287 0.091 0.000 0.845 7 K CB 0.550 33.103 32.500 0.088 0.000 1.197 7 K HN -0.059 nan 8.250 nan 0.000 0.441 8 R N 2.130 122.642 120.500 0.020 0.000 2.538 8 R HA 0.074 4.415 4.340 0.001 0.000 0.282 8 R C -1.836 174.466 176.300 0.002 0.000 1.009 8 R CA -1.143 54.957 56.100 0.001 0.000 1.063 8 R CB 0.359 30.659 30.300 -0.000 0.000 0.945 8 R HN 0.511 nan 8.270 nan 0.000 0.414 9 P HA 0.026 nan 4.420 nan 0.000 0.241 9 P C -0.697 176.599 177.300 -0.007 0.000 1.760 9 P CA 0.267 63.362 63.100 -0.008 0.000 1.081 9 P CB 0.036 31.723 31.700 -0.021 0.000 1.975 10 L N 2.680 123.903 121.223 -0.000 0.000 2.305 10 L HA 0.417 4.757 4.340 0.001 0.000 0.281 10 L C 0.848 177.719 176.870 0.002 0.000 1.085 10 L CA -0.732 54.107 54.840 -0.001 0.000 0.813 10 L CB 1.397 43.457 42.059 0.002 0.000 1.157 10 L HN 0.100 nan 8.230 nan 0.000 0.436 11 V N -0.683 119.231 119.914 -0.000 0.000 3.040 11 V HA 0.586 4.707 4.120 0.001 0.000 0.312 11 V C -0.063 176.033 176.094 0.004 0.000 1.115 11 V CA -0.683 61.619 62.300 0.003 0.000 0.998 11 V CB 1.819 33.642 31.823 0.001 0.000 1.042 11 V HN 0.622 nan 8.190 nan 0.000 0.433 12 T N 4.566 119.124 114.554 0.008 0.000 2.832 12 T HA 0.640 4.991 4.350 0.001 0.000 0.296 12 T C 0.035 174.741 174.700 0.010 0.000 0.968 12 T CA 0.126 62.230 62.100 0.007 0.000 1.107 12 T CB 0.403 69.277 68.868 0.009 0.000 0.916 12 T HN 0.914 nan 8.240 nan 0.000 0.517 13 I N 0.467 121.040 120.570 0.005 0.000 2.797 13 I HA 0.773 4.944 4.170 0.001 0.000 0.307 13 I C -0.342 175.776 176.117 0.001 0.000 1.033 13 I CA -1.468 59.835 61.300 0.006 0.000 1.071 13 I CB 2.058 40.059 38.000 0.001 0.000 1.255 13 I HN 0.412 nan 8.210 nan 0.000 0.445 14 R N 5.279 125.780 120.500 0.003 0.000 2.393 14 R HA 0.736 5.077 4.340 0.001 0.000 0.315 14 R C -1.801 174.494 176.300 -0.008 0.000 0.952 14 R CA -0.627 55.471 56.100 -0.003 0.000 0.842 14 R CB 1.636 31.936 30.300 0.000 0.000 1.163 14 R HN 0.929 nan 8.270 nan 0.000 0.450 15 I N 3.695 124.255 120.570 -0.017 0.000 2.548 15 I HA 0.375 4.545 4.170 0.001 0.000 0.287 15 I C 0.344 176.441 176.117 -0.033 0.000 1.103 15 I CA 0.041 61.326 61.300 -0.026 0.000 1.049 15 I CB 1.847 39.825 38.000 -0.036 0.000 1.232 15 I HN 0.919 nan 8.210 nan 0.000 0.429 16 G N 4.703 113.484 108.800 -0.031 0.000 2.283 16 G HA2 -0.153 3.808 3.960 0.001 0.000 0.280 16 G HA3 -0.153 3.808 3.960 0.001 0.000 0.280 16 G C 1.046 175.931 174.900 -0.025 0.000 1.029 16 G CA 0.478 45.558 45.100 -0.033 0.000 0.840 16 G HN 2.066 nan 8.290 nan 0.000 0.505 17 G N -2.328 106.461 108.800 -0.018 0.000 2.184 17 G HA2 -0.215 3.745 3.960 0.001 0.000 0.264 17 G HA3 -0.215 3.745 3.960 0.001 0.000 0.264 17 G C 0.277 175.168 174.900 -0.015 0.000 0.975 17 G CA 1.097 46.188 45.100 -0.014 0.000 0.642 17 G HN 1.250 nan 8.290 nan 0.000 0.536 18 Q N -0.022 119.766 119.800 -0.020 0.000 2.256 18 Q HA 0.679 5.019 4.340 0.001 0.000 0.257 18 Q C 0.308 176.298 176.000 -0.017 0.000 0.936 18 Q CA -0.459 55.332 55.803 -0.020 0.000 0.903 18 Q CB 1.822 30.543 28.738 -0.028 0.000 1.263 18 Q HN 0.437 nan 8.270 nan 0.000 0.440 19 L N 2.102 123.318 121.223 -0.013 0.000 2.289 19 L HA 0.519 4.860 4.340 0.001 0.000 0.285 19 L C 0.142 177.005 176.870 -0.011 0.000 1.049 19 L CA -0.385 54.449 54.840 -0.010 0.000 0.804 19 L CB 0.858 42.914 42.059 -0.006 0.000 1.195 19 L HN 0.357 nan 8.230 nan 0.000 0.428 20 K N 2.139 122.532 120.400 -0.011 0.000 2.482 20 K HA 0.459 4.780 4.320 0.001 0.000 0.257 20 K C -1.157 175.438 176.600 -0.008 0.000 0.969 20 K CA -1.013 55.266 56.287 -0.012 0.000 0.842 20 K CB 2.497 34.986 32.500 -0.018 0.000 1.359 20 K HN 0.340 nan 8.250 nan 0.000 0.441 21 E N 0.970 121.165 120.200 -0.008 0.000 2.249 21 E HA 0.535 4.885 4.350 0.001 0.000 0.280 21 E C -0.949 175.646 176.600 -0.008 0.000 1.016 21 E CA -0.434 55.963 56.400 -0.006 0.000 0.830 21 E CB 1.840 31.537 29.700 -0.004 0.000 1.081 21 E HN 0.657 nan 8.360 nan 0.000 0.395 22 A N 2.489 125.304 122.820 -0.007 0.000 2.539 22 A HA 0.558 4.879 4.320 0.001 0.000 0.296 22 A C -1.455 176.124 177.584 -0.010 0.000 1.073 22 A CA -0.734 51.297 52.037 -0.010 0.000 0.700 22 A CB 1.252 20.246 19.000 -0.010 0.000 1.296 22 A HN 0.421 nan 8.150 nan 0.000 0.405 23 L N 1.709 122.925 121.223 -0.013 0.000 2.264 23 L HA 0.537 4.878 4.340 0.001 0.000 0.289 23 L C -0.694 176.165 176.870 -0.017 0.000 1.044 23 L CA -0.270 54.562 54.840 -0.015 0.000 0.807 23 L CB 0.664 42.713 42.059 -0.017 0.000 1.192 23 L HN 0.587 nan 8.230 nan 0.000 0.425 24 L N 5.136 126.347 121.223 -0.019 0.000 2.456 24 L HA 0.232 4.572 4.340 0.001 0.000 0.277 24 L C -0.314 176.541 176.870 -0.026 0.000 1.124 24 L CA 0.136 54.962 54.840 -0.023 0.000 0.880 24 L CB 0.093 42.136 42.059 -0.027 0.000 1.192 24 L HN 0.602 nan 8.230 nan 0.000 0.463 25 D N 2.078 122.463 120.400 -0.024 0.000 2.408 25 D HA 0.096 4.736 4.640 0.001 0.000 0.261 25 D C 1.163 177.448 176.300 -0.025 0.000 1.190 25 D CA -0.361 53.623 54.000 -0.026 0.000 0.910 25 D CB 1.298 42.083 40.800 -0.025 0.000 1.097 25 D HN 0.583 nan 8.370 nan 0.000 0.522 26 T N -0.570 113.968 114.554 -0.026 0.000 2.995 26 T HA 0.011 4.362 4.350 0.001 0.000 0.269 26 T C 1.743 176.430 174.700 -0.022 0.000 1.091 26 T CA 0.754 62.841 62.100 -0.021 0.000 1.128 26 T CB 0.044 68.900 68.868 -0.020 0.000 0.891 26 T HN 0.275 nan 8.240 nan 0.000 0.492 27 G N 0.713 109.497 108.800 -0.027 0.000 2.920 27 G HA2 0.480 4.441 3.960 0.001 0.000 0.208 27 G HA3 0.480 4.441 3.960 0.001 0.000 0.208 27 G C 0.405 175.289 174.900 -0.028 0.000 1.159 27 G CA 0.029 45.112 45.100 -0.028 0.000 0.784 27 G HN 0.827 nan 8.290 nan 0.000 0.535 28 A N 0.303 123.108 122.820 -0.025 0.000 2.271 28 A HA 0.538 4.859 4.320 0.001 0.000 0.317 28 A C 0.668 178.242 177.584 -0.017 0.000 1.245 28 A CA -0.498 51.524 52.037 -0.025 0.000 0.857 28 A CB 0.947 19.932 19.000 -0.025 0.000 1.175 28 A HN 0.030 nan 8.150 nan 0.000 0.512 29 D N 0.909 121.300 120.400 -0.015 0.000 2.117 29 D HA -0.062 4.579 4.640 0.001 0.000 0.197 29 D C -0.095 176.203 176.300 -0.003 0.000 0.987 29 D CA 1.693 55.689 54.000 -0.007 0.000 0.829 29 D CB 0.239 41.036 40.800 -0.005 0.000 0.961 29 D HN 0.620 nan 8.370 nan 0.000 0.460 30 D N -0.660 119.737 120.400 -0.005 0.000 2.575 30 D HA 0.206 4.847 4.640 0.001 0.000 0.236 30 D C -0.443 175.858 176.300 0.000 0.000 1.075 30 D CA -0.329 53.673 54.000 0.003 0.000 0.860 30 D CB 1.771 42.575 40.800 0.007 0.000 1.475 30 D HN -0.256 nan 8.370 nan 0.000 0.474 31 T N 0.797 115.355 114.554 0.008 0.000 2.814 31 T HA 0.345 4.695 4.350 0.001 0.000 0.297 31 T C 0.070 174.776 174.700 0.010 0.000 0.956 31 T CA -0.245 61.859 62.100 0.007 0.000 1.123 31 T CB 0.494 69.370 68.868 0.012 0.000 0.902 31 T HN 0.047 nan 8.240 nan 0.000 0.528 32 V N 5.783 125.697 119.914 -0.000 0.000 2.482 32 V HA 0.467 4.587 4.120 0.001 0.000 0.295 32 V C -0.246 175.843 176.094 -0.008 0.000 1.026 32 V CA -0.877 61.423 62.300 -0.001 0.000 0.856 32 V CB 1.380 33.197 31.823 -0.011 0.000 1.001 32 V HN 0.719 nan 8.190 nan 0.000 0.424 33 L N 2.941 124.160 121.223 -0.007 0.000 2.330 33 L HA 0.599 4.940 4.340 0.001 0.000 0.271 33 L C 0.582 177.437 176.870 -0.024 0.000 1.013 33 L CA -0.733 54.096 54.840 -0.018 0.000 0.816 33 L CB 1.928 43.971 42.059 -0.026 0.000 1.287 33 L HN 0.597 nan 8.230 nan 0.000 0.435 34 E N 1.125 121.308 120.200 -0.028 0.000 2.425 34 E HA 0.014 4.364 4.350 0.001 0.000 0.258 34 E C -0.475 176.101 176.600 -0.040 0.000 1.151 34 E CA -0.471 55.911 56.400 -0.031 0.000 0.958 34 E CB 0.479 30.163 29.700 -0.028 0.000 0.968 34 E HN 0.361 nan 8.360 nan 0.000 0.451 35 E N 1.500 121.675 120.200 -0.042 0.000 2.558 35 E HA -0.028 4.323 4.350 0.001 0.000 0.255 35 E C 0.046 176.610 176.600 -0.060 0.000 0.968 35 E CA 0.911 57.279 56.400 -0.054 0.000 0.939 35 E CB 0.130 29.800 29.700 -0.049 0.000 0.921 35 E HN 0.386 nan 8.360 nan 0.000 0.477 36 M N 0.704 120.256 119.600 -0.080 0.000 2.732 36 M HA 0.395 4.876 4.480 0.001 0.000 0.272 36 M C -1.357 174.870 176.300 -0.121 0.000 1.203 36 M CA -0.881 54.365 55.300 -0.090 0.000 0.841 36 M CB 1.555 34.097 32.600 -0.096 0.000 1.685 36 M HN -0.006 nan 8.290 nan 0.000 0.492 37 N N 0.921 119.554 118.700 -0.112 0.000 2.434 37 N HA 0.723 5.464 4.740 0.001 0.000 0.272 37 N C -1.577 173.815 175.510 -0.196 0.000 1.040 37 N CA -0.478 52.499 53.050 -0.121 0.000 0.956 37 N CB 1.461 39.911 38.487 -0.061 0.000 1.108 37 N HN 0.420 nan 8.380 nan 0.000 0.481 38 L N 2.581 123.609 121.223 -0.326 0.000 2.370 38 L HA 0.642 4.983 4.340 0.001 0.000 0.266 38 L C -2.145 174.618 176.870 -0.178 0.000 1.002 38 L CA -1.934 52.661 54.840 -0.409 0.000 0.818 38 L CB 1.920 43.427 42.059 -0.920 0.000 1.325 38 L HN 0.367 nan 8.230 nan 0.000 0.418 39 P HA 0.541 nan 4.420 nan 0.000 0.276 39 P C -0.163 177.263 177.300 0.210 0.000 1.261 39 P CA -0.015 63.136 63.100 0.084 0.000 0.800 39 P CB 0.939 32.668 31.700 0.047 0.000 1.066 40 G N -1.924 107.008 108.800 0.220 0.000 2.756 40 G HA2 0.301 4.262 3.960 0.001 0.000 0.678 40 G HA3 0.301 4.262 3.960 0.001 0.000 0.678 40 G C -0.400 174.670 174.900 0.283 0.000 1.349 40 G CA -0.340 44.892 45.100 0.220 0.000 0.847 40 G HN 0.673 nan 8.290 nan 0.000 0.548 41 K N 0.147 120.630 120.400 0.139 0.000 2.295 41 K HA 0.626 4.947 4.320 0.001 0.000 0.270 41 K C 0.551 177.148 176.600 -0.006 0.000 1.011 41 K CA 0.791 57.076 56.287 -0.003 0.000 0.953 41 K CB 0.436 32.885 32.500 -0.086 0.000 0.956 41 K HN 1.779 nan 8.250 nan 0.000 0.477 42 W N -1.534 119.621 121.300 -0.241 0.000 2.882 42 W HA 0.749 5.409 4.660 0.001 0.000 0.345 42 W C -0.339 176.025 176.519 -0.259 0.000 1.125 42 W CA -0.924 56.133 57.345 -0.480 0.000 1.167 42 W CB 0.559 29.402 29.460 -1.028 0.000 1.431 42 W HN 0.770 nan 8.180 nan 0.000 0.543 43 K N 2.119 122.530 120.400 0.019 0.000 2.244 43 K HA 0.624 4.945 4.320 0.001 0.000 0.260 43 K C -2.980 173.753 176.600 0.222 0.000 0.951 43 K CA -1.757 54.527 56.287 -0.005 0.000 0.826 43 K CB 0.736 33.224 32.500 -0.019 0.000 1.108 43 K HN 0.286 nan 8.250 nan 0.000 0.433 44 P HA 0.397 nan 4.420 nan 0.000 0.271 44 P C -0.391 176.990 177.300 0.136 0.000 1.216 44 P CA -0.090 63.175 63.100 0.274 0.000 0.771 44 P CB 1.024 32.862 31.700 0.230 0.000 0.864 45 K N 1.963 122.435 120.400 0.120 0.000 2.509 45 K HA 0.782 5.102 4.320 0.001 0.000 0.266 45 K C -0.979 175.681 176.600 0.099 0.000 0.987 45 K CA -0.704 55.637 56.287 0.091 0.000 0.868 45 K CB 1.467 34.013 32.500 0.076 0.000 1.421 45 K HN 0.474 nan 8.250 nan 0.000 0.444 46 M N 1.836 121.508 119.600 0.120 0.000 2.393 46 M HA 0.695 5.176 4.480 0.001 0.000 0.316 46 M C -0.482 175.942 176.300 0.208 0.000 1.087 46 M CA -1.060 54.348 55.300 0.181 0.000 0.937 46 M CB 1.575 34.309 32.600 0.223 0.000 1.668 46 M HN 0.764 nan 8.290 nan 0.000 0.438 47 I N -0.957 119.694 120.570 0.135 0.000 2.828 47 I HA 1.002 5.173 4.170 0.001 0.000 0.302 47 I C -0.500 175.341 176.117 -0.459 0.000 1.101 47 I CA -0.843 60.424 61.300 -0.056 0.000 1.031 47 I CB 2.329 40.290 38.000 -0.065 0.000 1.231 47 I HN 0.679 nan 8.210 nan 0.000 0.427 48 G N 2.474 110.688 108.800 -0.977 0.000 2.557 48 G HA2 0.675 4.635 3.960 0.001 0.000 0.310 48 G HA3 0.675 4.635 3.960 0.001 0.000 0.310 48 G C -0.503 174.007 174.900 -0.650 0.000 1.328 48 G CA -0.533 43.620 45.100 -1.578 0.000 0.945 48 G HN 1.063 nan 8.290 nan 0.000 0.494 49 G N 0.699 109.255 108.800 -0.406 0.000 2.990 49 G HA2 0.420 4.381 3.960 0.001 0.000 0.208 49 G HA3 0.420 4.381 3.960 0.001 0.000 0.208 49 G C 0.957 175.769 174.900 -0.146 0.000 1.334 49 G CA -0.716 44.257 45.100 -0.213 0.000 1.024 49 G HN 0.563 nan 8.290 nan 0.000 0.574 50 I N 0.062 120.579 120.570 -0.089 0.000 2.454 50 I HA -0.043 4.128 4.170 0.001 0.000 0.254 50 I C 2.239 178.335 176.117 -0.036 0.000 1.156 50 I CA 1.551 62.819 61.300 -0.053 0.000 1.433 50 I CB 0.138 38.114 38.000 -0.040 0.000 1.082 50 I HN 0.478 nan 8.210 nan 0.000 0.432 51 G N -0.379 108.396 108.800 -0.041 0.000 3.126 51 G HA2 0.490 4.451 3.960 0.001 0.000 0.224 51 G HA3 0.490 4.451 3.960 0.001 0.000 0.224 51 G C 0.485 175.388 174.900 0.004 0.000 1.142 51 G CA 0.456 45.547 45.100 -0.015 0.000 0.759 51 G HN 0.632 nan 8.290 nan 0.000 0.550 52 G N -0.797 107.997 108.800 -0.010 0.000 2.316 52 G HA2 0.113 4.074 3.960 0.001 0.000 0.349 52 G HA3 0.113 4.074 3.960 0.001 0.000 0.349 52 G C -1.163 173.727 174.900 -0.017 0.000 1.274 52 G CA -1.157 43.987 45.100 0.073 0.000 1.018 52 G HN 0.155 nan 8.290 nan 0.000 0.486 53 F N 0.818 120.769 119.950 0.002 0.000 2.422 53 F HA 0.753 5.280 4.527 0.000 0.000 0.333 53 F C 1.158 176.960 175.800 0.003 0.000 1.095 53 F CA -0.263 57.739 58.000 0.003 0.000 1.038 53 F CB 1.624 40.627 39.000 0.005 0.000 1.156 53 F HN 0.605 nan 8.300 nan 0.000 0.483 54 I N -0.641 119.995 120.570 0.110 0.000 2.892 54 I HA 0.597 4.767 4.170 0.001 0.000 0.306 54 I C -1.385 174.788 176.117 0.093 0.000 1.078 54 I CA -1.236 60.110 61.300 0.077 0.000 1.032 54 I CB 2.199 40.209 38.000 0.017 0.000 1.229 54 I HN 0.405 nan 8.210 nan 0.000 0.435 55 K N 3.206 123.647 120.400 0.068 0.000 2.172 55 K HA 0.645 4.966 4.320 0.001 0.000 0.276 55 K C -0.628 175.988 176.600 0.028 0.000 1.013 55 K CA -0.673 55.651 56.287 0.062 0.000 0.913 55 K CB 1.976 34.510 32.500 0.057 0.000 1.055 55 K HN 0.583 nan 8.250 nan 0.000 0.461 56 V N -0.474 119.459 119.914 0.031 0.000 3.141 56 V HA 0.595 4.716 4.120 0.001 0.000 0.312 56 V C -0.843 175.246 176.094 -0.008 0.000 1.157 56 V CA -1.349 60.951 62.300 -0.000 0.000 1.041 56 V CB 1.942 33.774 31.823 0.014 0.000 1.071 56 V HN 0.677 nan 8.190 nan 0.000 0.441 57 R N 1.389 121.844 120.500 -0.076 0.000 2.387 57 R HA 0.507 4.848 4.340 0.001 0.000 0.314 57 R C -0.809 175.460 176.300 -0.053 0.000 0.958 57 R CA -0.486 55.533 56.100 -0.135 0.000 0.846 57 R CB 2.040 31.953 30.300 -0.645 0.000 1.147 57 R HN 0.894 nan 8.270 nan 0.000 0.447 58 Q N 3.359 123.150 119.800 -0.014 0.000 2.331 58 Q HA 0.209 4.549 4.340 0.001 0.000 0.257 58 Q C -1.432 174.505 176.000 -0.104 0.000 0.957 58 Q CA -0.404 55.404 55.803 0.008 0.000 0.923 58 Q CB 0.688 29.451 28.738 0.042 0.000 1.212 58 Q HN 0.513 nan 8.270 nan 0.000 0.443 59 Y N 2.435 122.801 120.300 0.110 0.000 2.335 59 Y HA 0.323 4.874 4.550 0.001 0.000 0.338 59 Y C -0.186 175.755 175.900 0.070 0.000 0.977 59 Y CA -0.804 57.360 58.100 0.107 0.000 1.114 59 Y CB 1.470 39.978 38.460 0.080 0.000 1.182 59 Y HN 0.569 nan 8.280 nan 0.000 0.463 60 D N 2.780 123.295 120.400 0.192 0.000 2.217 60 D HA 0.165 4.806 4.640 0.001 0.000 0.248 60 D C -0.341 176.025 176.300 0.110 0.000 1.008 60 D CA -0.264 53.808 54.000 0.120 0.000 0.914 60 D CB 1.288 42.134 40.800 0.077 0.000 1.182 60 D HN 0.491 nan 8.370 nan 0.000 0.451 61 Q N 0.282 120.129 119.800 0.077 0.000 2.452 61 Q HA -0.165 4.175 4.340 0.001 0.000 0.318 61 Q C -0.590 175.446 176.000 0.059 0.000 1.386 61 Q CA 0.644 56.482 55.803 0.059 0.000 0.872 61 Q CB -1.236 27.532 28.738 0.051 0.000 1.151 61 Q HN 0.411 nan 8.270 nan 0.000 0.417 62 I N 1.434 122.040 120.570 0.060 0.000 2.315 62 I HA 0.273 4.444 4.170 0.001 0.000 0.291 62 I C -1.882 174.250 176.117 0.024 0.000 1.006 62 I CA -2.493 58.830 61.300 0.039 0.000 1.265 62 I CB 0.907 38.926 38.000 0.033 0.000 1.387 62 I HN -0.125 nan 8.210 nan 0.000 0.475 63 P HA 0.335 nan 4.420 nan 0.000 0.271 63 P C -0.561 176.743 177.300 0.006 0.000 1.226 63 P CA 0.137 63.245 63.100 0.012 0.000 0.765 63 P CB 0.595 32.301 31.700 0.009 0.000 0.835 64 I N 1.790 122.367 120.570 0.011 0.000 2.533 64 I HA 0.311 4.482 4.170 0.001 0.000 0.290 64 I C 0.218 176.346 176.117 0.019 0.000 1.056 64 I CA -0.819 60.487 61.300 0.010 0.000 1.057 64 I CB 2.588 40.593 38.000 0.009 0.000 1.240 64 I HN 0.257 nan 8.210 nan 0.000 0.423 65 E N 6.932 127.143 120.200 0.019 0.000 2.134 65 E HA 0.505 4.856 4.350 0.001 0.000 0.278 65 E C -1.288 175.336 176.600 0.039 0.000 0.959 65 E CA -0.568 55.851 56.400 0.032 0.000 0.783 65 E CB 1.236 30.948 29.700 0.020 0.000 1.095 65 E HN 0.486 nan 8.360 nan 0.000 0.399 66 I N 4.958 125.566 120.570 0.063 0.000 2.359 66 I HA 0.156 4.326 4.170 0.001 0.000 0.284 66 I C 0.027 176.195 176.117 0.084 0.000 1.018 66 I CA -0.659 60.673 61.300 0.052 0.000 1.173 66 I CB 1.269 39.288 38.000 0.032 0.000 1.326 66 I HN 0.763 nan 8.210 nan 0.000 0.462 67 C N 5.764 125.104 119.300 0.067 0.000 4.350 67 C HA -0.183 4.278 4.460 0.001 0.000 0.302 67 C C 1.584 176.678 174.990 0.173 0.000 1.390 67 C CA 0.675 59.744 59.018 0.086 0.000 2.016 67 C CB -2.255 25.516 27.740 0.050 0.000 1.271 67 C HN 1.321 nan 8.230 nan 0.000 0.760 68 G N -0.344 108.528 108.800 0.120 0.000 2.179 68 G HA2 -0.228 3.733 3.960 0.001 0.000 0.260 68 G HA3 -0.228 3.733 3.960 0.001 0.000 0.260 68 G C -0.107 174.797 174.900 0.006 0.000 0.977 68 G CA 0.637 45.777 45.100 0.068 0.000 0.641 68 G HN 1.010 nan 8.290 nan 0.000 0.533 69 H N 0.872 119.943 119.070 0.002 0.000 2.511 69 H HA 0.589 5.146 4.556 0.001 0.000 0.328 69 H C 0.592 175.921 175.328 0.002 0.000 1.044 69 H CA 0.045 56.094 56.048 0.003 0.000 1.212 69 H CB 1.399 31.163 29.762 0.003 0.000 1.428 69 H HN 0.531 nan 8.280 nan 0.000 0.483 70 K N 1.897 122.335 120.400 0.063 0.000 2.322 70 K HA 0.624 4.945 4.320 0.001 0.000 0.283 70 K C -0.311 176.319 176.600 0.051 0.000 1.042 70 K CA -0.096 56.215 56.287 0.041 0.000 0.958 70 K CB 0.745 33.252 32.500 0.011 0.000 0.984 70 K HN 0.735 nan 8.250 nan 0.000 0.473 71 A N 1.540 124.384 122.820 0.040 0.000 2.454 71 A HA 0.894 5.215 4.320 0.001 0.000 0.302 71 A C -0.911 176.689 177.584 0.027 0.000 1.079 71 A CA -0.719 51.339 52.037 0.035 0.000 0.731 71 A CB 1.063 20.083 19.000 0.034 0.000 1.299 71 A HN 0.751 nan 8.150 nan 0.000 0.413 72 I N 1.298 121.884 120.570 0.026 0.000 2.497 72 I HA 0.623 4.794 4.170 0.001 0.000 0.284 72 I C 0.388 176.523 176.117 0.030 0.000 1.060 72 I CA -0.095 61.221 61.300 0.026 0.000 1.071 72 I CB 1.913 39.927 38.000 0.024 0.000 1.216 72 I HN 0.961 nan 8.210 nan 0.000 0.442 73 G N 3.269 112.090 108.800 0.035 0.000 2.500 73 G HA2 0.374 4.335 3.960 0.001 0.000 0.299 73 G HA3 0.374 4.335 3.960 0.001 0.000 0.299 73 G C -1.222 173.710 174.900 0.053 0.000 1.242 73 G CA -0.412 44.712 45.100 0.040 0.000 0.859 73 G HN 0.262 nan 8.290 nan 0.000 0.481 74 T N 0.340 114.926 114.554 0.055 0.000 2.869 74 T HA 0.529 4.880 4.350 0.001 0.000 0.295 74 T C -0.361 174.383 174.700 0.073 0.000 0.987 74 T CA 0.046 62.189 62.100 0.073 0.000 1.109 74 T CB 1.344 70.249 68.868 0.061 0.000 0.932 74 T HN 0.528 nan 8.240 nan 0.000 0.518 75 V N 4.886 124.865 119.914 0.109 0.000 2.577 75 V HA 0.416 4.536 4.120 0.001 0.000 0.303 75 V C -0.298 175.884 176.094 0.146 0.000 1.042 75 V CA -0.883 61.477 62.300 0.099 0.000 0.872 75 V CB 1.670 33.536 31.823 0.072 0.000 0.998 75 V HN 0.717 nan 8.190 nan 0.000 0.423 76 L N 5.005 126.285 121.223 0.093 0.000 2.307 76 L HA 0.694 5.035 4.340 0.001 0.000 0.282 76 L C -0.603 176.311 176.870 0.072 0.000 1.051 76 L CA -0.754 54.139 54.840 0.089 0.000 0.804 76 L CB 1.773 43.861 42.059 0.047 0.000 1.197 76 L HN 0.334 nan 8.230 nan 0.000 0.431 77 V N 2.006 121.968 119.914 0.080 0.000 2.487 77 V HA 0.941 5.062 4.120 0.001 0.000 0.298 77 V C 0.330 176.413 176.094 -0.018 0.000 1.028 77 V CA -0.211 62.108 62.300 0.031 0.000 0.860 77 V CB 1.351 33.210 31.823 0.059 0.000 0.991 77 V HN 1.024 nan 8.190 nan 0.000 0.427 78 G N 5.192 113.975 108.800 -0.028 0.000 2.325 78 G HA2 0.386 4.347 3.960 0.001 0.000 0.295 78 G HA3 0.386 4.347 3.960 0.001 0.000 0.295 78 G C -3.139 171.745 174.900 -0.028 0.000 1.274 78 G CA -0.477 44.603 45.100 -0.035 0.000 0.857 78 G HN 0.386 nan 8.290 nan 0.000 0.499 79 P HA 0.187 nan 4.420 nan 0.000 0.228 79 P C 0.397 177.685 177.300 -0.020 0.000 1.748 79 P CA 0.271 63.359 63.100 -0.020 0.000 0.909 79 P CB -0.245 31.447 31.700 -0.013 0.000 1.882 80 T N 1.630 116.170 114.554 -0.023 0.000 2.919 80 T HA 0.179 4.530 4.350 0.001 0.000 0.302 80 T C -1.336 173.350 174.700 -0.022 0.000 1.031 80 T CA -1.608 60.477 62.100 -0.025 0.000 1.127 80 T CB 0.463 69.316 68.868 -0.025 0.000 0.952 80 T HN -0.005 nan 8.240 nan 0.000 0.540 81 P HA 0.070 nan 4.420 nan 0.000 0.219 81 P C 0.064 177.353 177.300 -0.018 0.000 1.146 81 P CA 0.497 63.585 63.100 -0.019 0.000 0.808 81 P CB 0.208 31.896 31.700 -0.020 0.000 0.779 82 V N -1.217 118.685 119.914 -0.020 0.000 3.120 82 V HA 0.307 4.428 4.120 0.001 0.000 0.303 82 V C -1.391 174.692 176.094 -0.019 0.000 1.238 82 V CA -1.143 61.146 62.300 -0.018 0.000 1.008 82 V CB 2.189 34.002 31.823 -0.017 0.000 1.064 82 V HN -0.249 nan 8.190 nan 0.000 0.434 83 N N 4.898 123.588 118.700 -0.018 0.000 2.440 83 N HA 0.298 5.039 4.740 0.001 0.000 0.265 83 N C -0.355 175.145 175.510 -0.016 0.000 1.239 83 N CA 0.413 53.452 53.050 -0.017 0.000 0.909 83 N CB 0.371 38.848 38.487 -0.017 0.000 1.066 83 N HN 0.719 nan 8.380 nan 0.000 0.474 84 I N -0.517 120.043 120.570 -0.016 0.000 2.436 84 I HA 0.460 4.631 4.170 0.001 0.000 0.289 84 I C -0.662 175.448 176.117 -0.012 0.000 1.010 84 I CA -0.970 60.320 61.300 -0.016 0.000 1.098 84 I CB 1.555 39.542 38.000 -0.020 0.000 1.266 84 I HN 0.031 nan 8.210 nan 0.000 0.434 85 I N 5.723 126.286 120.570 -0.012 0.000 2.301 85 I HA 0.436 4.607 4.170 0.001 0.000 0.292 85 I C 0.993 177.103 176.117 -0.011 0.000 1.046 85 I CA 0.136 61.431 61.300 -0.009 0.000 1.282 85 I CB 0.489 38.483 38.000 -0.010 0.000 1.409 85 I HN 0.870 nan 8.210 nan 0.000 0.484 86 G N 5.816 114.612 108.800 -0.007 0.000 2.557 86 G HA2 0.384 4.345 3.960 0.001 0.000 0.302 86 G HA3 0.384 4.345 3.960 0.001 0.000 0.302 86 G C 0.867 175.764 174.900 -0.005 0.000 1.311 86 G CA -0.545 44.550 45.100 -0.008 0.000 1.030 86 G HN 0.567 nan 8.290 nan 0.000 0.509 87 R N 0.130 120.627 120.500 -0.005 0.000 2.152 87 R HA -0.124 4.217 4.340 0.001 0.000 0.232 87 R C 2.392 178.694 176.300 0.002 0.000 1.117 87 R CA 1.339 57.438 56.100 -0.003 0.000 0.981 87 R CB -0.160 30.138 30.300 -0.002 0.000 0.870 87 R HN 0.706 nan 8.270 nan 0.000 0.451 88 N N 1.248 119.952 118.700 0.006 0.000 2.205 88 N HA -0.199 4.541 4.740 0.001 0.000 0.186 88 N C 1.508 177.025 175.510 0.013 0.000 1.015 88 N CA 1.482 54.539 53.050 0.011 0.000 0.862 88 N CB -0.202 38.295 38.487 0.016 0.000 0.986 88 N HN 0.304 nan 8.380 nan 0.000 0.429 89 L N -0.237 120.992 121.223 0.010 0.000 2.470 89 L HA 0.217 4.558 4.340 0.001 0.000 0.219 89 L C 2.440 179.313 176.870 0.005 0.000 1.071 89 L CA -0.002 54.845 54.840 0.011 0.000 0.850 89 L CB -0.123 41.944 42.059 0.012 0.000 1.040 89 L HN -0.006 nan 8.230 nan 0.000 0.475 90 L N 0.233 121.454 121.223 -0.002 0.000 2.042 90 L HA -0.198 4.143 4.340 0.001 0.000 0.210 90 L C 2.830 179.695 176.870 -0.009 0.000 1.076 90 L CA 2.023 56.856 54.840 -0.012 0.000 0.749 90 L CB -1.049 41.001 42.059 -0.015 0.000 0.893 90 L HN 0.440 nan 8.230 nan 0.000 0.432 91 T N -3.207 111.347 114.554 -0.001 0.000 2.788 91 T HA -0.245 4.106 4.350 0.001 0.000 0.268 91 T C 1.780 176.485 174.700 0.009 0.000 1.044 91 T CA 1.106 63.208 62.100 0.003 0.000 1.139 91 T CB -0.349 68.523 68.868 0.006 0.000 0.867 91 T HN 0.377 nan 8.240 nan 0.000 0.454 92 Q N 1.014 120.822 119.800 0.014 0.000 2.124 92 Q HA 0.023 4.364 4.340 0.001 0.000 0.202 92 Q C 2.422 178.444 176.000 0.037 0.000 0.977 92 Q CA 1.551 57.369 55.803 0.025 0.000 0.850 92 Q CB -0.454 28.300 28.738 0.027 0.000 0.901 92 Q HN 0.852 nan 8.270 nan 0.000 0.429 93 I N -3.787 116.800 120.570 0.029 0.000 3.735 93 I HA 0.319 4.490 4.170 0.001 0.000 0.310 93 I C 0.784 176.905 176.117 0.006 0.000 1.270 93 I CA 0.593 61.919 61.300 0.043 0.000 1.207 93 I CB -0.126 37.874 38.000 0.001 0.000 1.013 93 I HN 0.173 nan 8.210 nan 0.000 0.452 94 G N 1.403 110.205 108.800 0.004 0.000 2.160 94 G HA2 -0.295 3.665 3.960 0.001 0.000 0.244 94 G HA3 -0.295 3.665 3.960 0.001 0.000 0.244 94 G C 0.199 175.081 174.900 -0.029 0.000 1.022 94 G CA 0.061 45.160 45.100 -0.002 0.000 0.741 94 G HN 0.584 nan 8.290 nan 0.000 0.508 95 C N 1.952 121.228 119.300 -0.040 0.000 2.585 95 C HA 0.809 5.270 4.460 0.001 0.000 0.406 95 C C 1.173 176.148 174.990 -0.025 0.000 1.312 95 C CA 0.829 59.818 59.018 -0.047 0.000 1.924 95 C CB -0.309 27.399 27.740 -0.052 0.000 2.578 95 C HN 1.095 nan 8.230 nan 0.000 0.580 96 T N 4.419 118.960 114.554 -0.021 0.000 2.901 96 T HA 0.618 4.969 4.350 0.001 0.000 0.293 96 T C -0.869 173.833 174.700 0.003 0.000 1.084 96 T CA -0.810 61.286 62.100 -0.008 0.000 1.008 96 T CB 0.972 69.834 68.868 -0.010 0.000 1.170 96 T HN 0.591 nan 8.240 nan 0.000 0.509 97 L N 2.007 123.244 121.223 0.024 0.000 2.307 97 L HA 0.577 4.918 4.340 0.001 0.000 0.282 97 L C -0.010 176.906 176.870 0.077 0.000 1.051 97 L CA -0.841 54.037 54.840 0.063 0.000 0.804 97 L CB 1.009 43.127 42.059 0.098 0.000 1.197 97 L HN 0.675 nan 8.230 nan 0.000 0.431 98 N N 3.494 122.259 118.700 0.109 0.000 2.336 98 N HA 0.588 5.329 4.740 0.001 0.000 0.290 98 N C -1.259 174.363 175.510 0.187 0.000 1.058 98 N CA -0.307 52.773 53.050 0.051 0.000 0.865 98 N CB 2.697 41.189 38.487 0.008 0.000 1.581 98 N HN 0.386 nan 8.380 nan 0.000 0.480 99 F N 0.000 119.935 119.950 -0.024 0.000 2.286 99 F HA 0.000 4.527 4.527 0.000 0.000 0.279 99 F CA 0.000 57.986 58.000 -0.023 0.000 1.383 99 F CB 0.000 38.980 39.000 -0.034 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574