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 2o4k_1_B DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL 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 0.000 177.309 177.300 0.016 0.000 1.155 1 P CA 0.000 63.118 63.100 0.029 0.000 0.800 1 P CB 0.000 31.718 31.700 0.030 0.000 0.726 2 Q N 0.798 120.612 119.800 0.023 0.000 2.322 2 Q HA 0.667 5.007 4.340 0.000 0.000 0.265 2 Q C -1.124 174.895 176.000 0.031 0.000 0.985 2 Q CA -0.640 55.177 55.803 0.024 0.000 0.849 2 Q CB 0.996 29.753 28.738 0.032 0.000 1.274 2 Q HN 0.388 nan 8.270 nan 0.000 0.449 3 I N 4.310 124.893 120.570 0.022 0.000 2.382 3 I HA 0.255 4.426 4.170 0.000 0.000 0.286 3 I C 0.430 176.560 176.117 0.023 0.000 1.002 3 I CA -0.706 60.610 61.300 0.025 0.000 1.135 3 I CB 1.720 39.725 38.000 0.009 0.000 1.288 3 I HN 0.719 nan 8.210 nan 0.000 0.448 4 T N 3.548 118.135 114.554 0.055 0.000 2.788 4 T HA 0.476 4.827 4.350 0.000 0.000 0.280 4 T C 0.478 175.156 174.700 -0.037 0.000 0.984 4 T CA -0.526 61.594 62.100 0.033 0.000 0.972 4 T CB 1.409 70.402 68.868 0.208 0.000 1.039 4 T HN 0.492 nan 8.240 nan 0.000 0.530 5 L N -0.533 120.545 121.223 -0.241 0.000 3.122 5 L HA 0.324 4.664 4.340 0.000 0.000 0.274 5 L C 1.082 177.794 176.870 -0.264 0.000 1.222 5 L CA -0.558 54.140 54.840 -0.237 0.000 1.028 5 L CB -0.083 41.815 42.059 -0.269 0.000 1.386 5 L HN 0.761 nan 8.230 nan 0.000 0.578 6 W N 1.245 122.540 121.300 -0.008 0.000 2.374 6 W HA -0.072 4.585 4.660 -0.004 0.000 0.288 6 W C 1.007 177.521 176.519 -0.009 0.000 1.218 6 W CA 0.472 57.812 57.345 -0.009 0.000 1.245 6 W CB -0.052 29.404 29.460 -0.006 0.000 1.126 6 W HN -0.006 nan 8.180 nan 0.000 0.545 7 K N 0.058 120.563 120.400 0.176 0.000 2.306 7 K HA 0.435 4.756 4.320 0.000 0.000 0.236 7 K C -0.085 176.538 176.600 0.039 0.000 1.013 7 K CA -1.190 55.155 56.287 0.096 0.000 0.857 7 K CB 1.285 33.839 32.500 0.091 0.000 1.214 7 K HN -0.328 nan 8.250 nan 0.000 0.449 8 R N 2.213 122.727 120.500 0.023 0.000 2.538 8 R HA 0.014 4.354 4.340 0.000 0.000 0.282 8 R C -1.932 174.371 176.300 0.006 0.000 1.009 8 R CA -0.956 55.147 56.100 0.004 0.000 1.063 8 R CB -0.185 30.117 30.300 0.002 0.000 0.945 8 R HN 0.341 nan 8.270 nan 0.000 0.414 9 P HA 0.045 nan 4.420 nan 0.000 0.237 9 P C -0.725 176.574 177.300 -0.002 0.000 1.788 9 P CA 0.219 63.317 63.100 -0.003 0.000 1.061 9 P CB 0.077 31.768 31.700 -0.016 0.000 1.967 10 L N 2.950 124.176 121.223 0.004 0.000 2.292 10 L HA 0.423 4.763 4.340 0.000 0.000 0.284 10 L C 0.938 177.812 176.870 0.007 0.000 1.065 10 L CA -0.802 54.041 54.840 0.004 0.000 0.806 10 L CB 1.438 43.500 42.059 0.005 0.000 1.175 10 L HN 0.106 nan 8.230 nan 0.000 0.431 11 V N -0.590 119.326 119.914 0.005 0.000 3.074 11 V HA 0.614 4.734 4.120 0.000 0.000 0.314 11 V C 0.036 176.135 176.094 0.009 0.000 1.117 11 V CA -0.672 61.633 62.300 0.009 0.000 1.014 11 V CB 1.852 33.680 31.823 0.009 0.000 1.057 11 V HN 0.635 nan 8.190 nan 0.000 0.438 12 T N 4.147 118.709 114.554 0.013 0.000 2.869 12 T HA 0.639 4.989 4.350 0.000 0.000 0.295 12 T C 0.044 174.752 174.700 0.014 0.000 0.987 12 T CA 0.135 62.242 62.100 0.011 0.000 1.109 12 T CB 0.452 69.327 68.868 0.012 0.000 0.932 12 T HN 0.914 nan 8.240 nan 0.000 0.518 13 I N -0.265 120.309 120.570 0.008 0.000 2.797 13 I HA 0.787 4.958 4.170 0.000 0.000 0.307 13 I C -0.598 175.521 176.117 0.003 0.000 1.033 13 I CA -1.277 60.028 61.300 0.009 0.000 1.071 13 I CB 2.138 40.140 38.000 0.004 0.000 1.255 13 I HN 0.375 nan 8.210 nan 0.000 0.445 14 K N 4.786 125.188 120.400 0.004 0.000 2.426 14 K HA 0.700 5.020 4.320 0.000 0.000 0.254 14 K C -1.895 174.700 176.600 -0.008 0.000 0.936 14 K CA -0.666 55.620 56.287 -0.003 0.000 0.801 14 K CB 2.253 34.753 32.500 -0.000 0.000 1.139 14 K HN 0.831 nan 8.250 nan 0.000 0.424 15 I N 2.636 123.196 120.570 -0.017 0.000 2.607 15 I HA 0.359 4.529 4.170 0.000 0.000 0.290 15 I C 0.297 176.394 176.117 -0.034 0.000 1.129 15 I CA 0.018 61.302 61.300 -0.027 0.000 1.042 15 I CB 1.863 39.842 38.000 -0.035 0.000 1.242 15 I HN 0.873 nan 8.210 nan 0.000 0.421 16 G N 4.716 113.494 108.800 -0.036 0.000 2.341 16 G HA2 -0.135 3.826 3.960 0.000 0.000 0.292 16 G HA3 -0.135 3.826 3.960 0.000 0.000 0.292 16 G C 1.050 175.934 174.900 -0.026 0.000 1.021 16 G CA 0.600 45.678 45.100 -0.037 0.000 0.905 16 G HN 2.096 nan 8.290 nan 0.000 0.508 17 G N -2.060 106.729 108.800 -0.019 0.000 2.189 17 G HA2 -0.292 3.668 3.960 0.000 0.000 0.267 17 G HA3 -0.292 3.668 3.960 0.000 0.000 0.267 17 G C 0.275 175.167 174.900 -0.014 0.000 0.975 17 G CA 1.153 46.244 45.100 -0.014 0.000 0.644 17 G HN 1.097 nan 8.290 nan 0.000 0.537 18 Q N -0.438 119.351 119.800 -0.018 0.000 2.282 18 Q HA 0.659 4.999 4.340 0.000 0.000 0.260 18 Q C 0.230 176.221 176.000 -0.014 0.000 0.964 18 Q CA -0.702 55.091 55.803 -0.017 0.000 0.880 18 Q CB 1.608 30.332 28.738 -0.023 0.000 1.286 18 Q HN 0.359 nan 8.270 nan 0.000 0.445 19 L N 2.750 123.967 121.223 -0.010 0.000 2.326 19 L HA 0.441 4.782 4.340 0.000 0.000 0.278 19 L C -0.161 176.703 176.870 -0.009 0.000 1.092 19 L CA -0.076 54.760 54.840 -0.007 0.000 0.810 19 L CB 0.581 42.638 42.059 -0.004 0.000 1.153 19 L HN 0.436 nan 8.230 nan 0.000 0.439 20 K N 1.888 122.283 120.400 -0.008 0.000 2.480 20 K HA 0.416 4.736 4.320 0.000 0.000 0.258 20 K C -1.182 175.415 176.600 -0.005 0.000 0.990 20 K CA -0.895 55.386 56.287 -0.009 0.000 0.857 20 K CB 2.578 35.069 32.500 -0.014 0.000 1.384 20 K HN 0.434 nan 8.250 nan 0.000 0.446 21 E N 0.914 121.110 120.200 -0.005 0.000 2.249 21 E HA 0.546 4.896 4.350 0.000 0.000 0.280 21 E C -1.465 175.133 176.600 -0.005 0.000 1.016 21 E CA -0.562 55.836 56.400 -0.003 0.000 0.830 21 E CB 1.228 30.927 29.700 -0.002 0.000 1.081 21 E HN 0.613 nan 8.360 nan 0.000 0.395 22 A N 3.915 126.733 122.820 -0.004 0.000 2.539 22 A HA 0.490 4.810 4.320 0.000 0.000 0.296 22 A C -1.743 175.838 177.584 -0.006 0.000 1.073 22 A CA -0.790 51.244 52.037 -0.006 0.000 0.700 22 A CB 1.342 20.339 19.000 -0.006 0.000 1.296 22 A HN 0.570 nan 8.150 nan 0.000 0.405 23 L N 1.677 122.894 121.223 -0.009 0.000 2.265 23 L HA 0.508 4.849 4.340 0.000 0.000 0.288 23 L C -0.638 176.224 176.870 -0.014 0.000 1.058 23 L CA -0.217 54.617 54.840 -0.011 0.000 0.809 23 L CB 0.566 42.617 42.059 -0.014 0.000 1.179 23 L HN 0.583 nan 8.230 nan 0.000 0.429 24 L N 5.057 126.271 121.223 -0.015 0.000 2.385 24 L HA 0.247 4.587 4.340 0.000 0.000 0.281 24 L C -0.420 176.437 176.870 -0.021 0.000 1.106 24 L CA 0.029 54.858 54.840 -0.019 0.000 0.856 24 L CB 0.264 42.310 42.059 -0.022 0.000 1.186 24 L HN 0.597 nan 8.230 nan 0.000 0.453 25 D N 1.885 122.273 120.400 -0.020 0.000 2.420 25 D HA 0.105 4.745 4.640 0.000 0.000 0.255 25 D C 1.141 177.429 176.300 -0.020 0.000 1.185 25 D CA -0.388 53.599 54.000 -0.022 0.000 0.904 25 D CB 1.394 42.181 40.800 -0.022 0.000 1.102 25 D HN 0.573 nan 8.370 nan 0.000 0.534 26 T N -0.367 114.175 114.554 -0.021 0.000 3.007 26 T HA 0.017 4.367 4.350 0.000 0.000 0.270 26 T C 1.681 176.371 174.700 -0.017 0.000 1.107 26 T CA 0.701 62.791 62.100 -0.016 0.000 1.118 26 T CB 0.054 68.914 68.868 -0.013 0.000 0.889 26 T HN 0.292 nan 8.240 nan 0.000 0.506 27 G N 0.559 109.345 108.800 -0.023 0.000 3.088 27 G HA2 0.515 4.475 3.960 0.000 0.000 0.212 27 G HA3 0.515 4.475 3.960 0.000 0.000 0.212 27 G C 0.339 175.224 174.900 -0.026 0.000 1.173 27 G CA 0.007 45.092 45.100 -0.026 0.000 0.779 27 G HN 0.823 nan 8.290 nan 0.000 0.540 28 A N 0.178 122.986 122.820 -0.021 0.000 2.318 28 A HA 0.562 4.883 4.320 0.000 0.000 0.317 28 A C 0.461 178.038 177.584 -0.011 0.000 1.159 28 A CA -0.501 51.524 52.037 -0.020 0.000 0.799 28 A CB 1.131 20.120 19.000 -0.019 0.000 1.194 28 A HN 0.011 nan 8.150 nan 0.000 0.479 29 D N 0.791 121.187 120.400 -0.007 0.000 2.144 29 D HA -0.030 4.610 4.640 0.000 0.000 0.200 29 D C -0.016 176.288 176.300 0.007 0.000 0.978 29 D CA 1.644 55.645 54.000 0.002 0.000 0.833 29 D CB 0.255 41.060 40.800 0.008 0.000 0.961 29 D HN 0.607 nan 8.370 nan 0.000 0.470 30 D N -0.934 119.471 120.400 0.007 0.000 2.374 30 D HA 0.285 4.925 4.640 0.000 0.000 0.239 30 D C -0.388 175.918 176.300 0.010 0.000 0.991 30 D CA -0.330 53.679 54.000 0.015 0.000 0.960 30 D CB 1.526 42.340 40.800 0.023 0.000 1.284 30 D HN -0.269 nan 8.370 nan 0.000 0.512 31 T N 0.524 115.088 114.554 0.017 0.000 2.767 31 T HA 0.477 4.828 4.350 0.000 0.000 0.288 31 T C -0.247 174.464 174.700 0.018 0.000 0.963 31 T CA -0.486 61.622 62.100 0.014 0.000 1.019 31 T CB 0.783 69.662 68.868 0.017 0.000 0.923 31 T HN 0.040 nan 8.240 nan 0.000 0.468 32 V N 5.450 125.368 119.914 0.007 0.000 2.525 32 V HA 0.508 4.629 4.120 0.000 0.000 0.299 32 V C -0.398 175.694 176.094 -0.003 0.000 1.034 32 V CA -0.900 61.403 62.300 0.006 0.000 0.863 32 V CB 1.423 33.246 31.823 -0.001 0.000 0.999 32 V HN 0.728 nan 8.190 nan 0.000 0.423 33 L N 2.783 124.003 121.223 -0.005 0.000 2.330 33 L HA 0.613 4.953 4.340 0.000 0.000 0.271 33 L C 0.428 177.284 176.870 -0.024 0.000 1.013 33 L CA -0.830 54.000 54.840 -0.017 0.000 0.816 33 L CB 2.016 44.060 42.059 -0.026 0.000 1.287 33 L HN 0.600 nan 8.230 nan 0.000 0.435 34 E N 0.555 120.739 120.200 -0.026 0.000 2.422 34 E HA -0.021 4.329 4.350 0.000 0.000 0.260 34 E C -0.383 176.193 176.600 -0.039 0.000 1.108 34 E CA -0.285 56.098 56.400 -0.029 0.000 0.943 34 E CB 0.410 30.095 29.700 -0.025 0.000 0.961 34 E HN 0.339 nan 8.360 nan 0.000 0.443 35 E N 2.364 122.540 120.200 -0.041 0.000 2.765 35 E HA -0.081 4.269 4.350 0.000 0.000 0.256 35 E C -0.667 175.900 176.600 -0.054 0.000 0.935 35 E CA 0.979 57.349 56.400 -0.051 0.000 0.954 35 E CB 0.013 29.686 29.700 -0.044 0.000 0.908 35 E HN 0.463 nan 8.360 nan 0.000 0.500 36 M N 1.272 120.829 119.600 -0.072 0.000 2.949 36 M HA 0.376 4.857 4.480 0.000 0.000 0.270 36 M C -1.031 175.203 176.300 -0.110 0.000 1.221 36 M CA -0.979 54.272 55.300 -0.081 0.000 0.818 36 M CB 1.494 34.041 32.600 -0.088 0.000 1.635 36 M HN 0.222 nan 8.290 nan 0.000 0.492 37 S N 0.992 116.627 115.700 -0.108 0.000 2.480 37 S HA 0.806 5.276 4.470 0.000 0.000 0.286 37 S C -1.091 173.386 174.600 -0.206 0.000 1.180 37 S CA -0.594 57.536 58.200 -0.117 0.000 1.075 37 S CB 0.364 63.527 63.200 -0.060 0.000 0.996 37 S HN 0.613 nan 8.310 nan 0.000 0.487 38 L N 5.065 126.086 121.223 -0.337 0.000 2.350 38 L HA 0.639 4.979 4.340 0.000 0.000 0.260 38 L C -2.012 174.729 176.870 -0.216 0.000 1.015 38 L CA -2.211 52.357 54.840 -0.454 0.000 0.821 38 L CB 2.332 43.771 42.059 -1.033 0.000 1.370 38 L HN 0.556 nan 8.230 nan 0.000 0.416 39 P HA 0.431 nan 4.420 nan 0.000 0.276 39 P C -0.024 177.395 177.300 0.198 0.000 1.252 39 P CA 0.181 63.315 63.100 0.056 0.000 0.802 39 P CB 1.205 32.925 31.700 0.033 0.000 1.035 40 G N 0.810 109.728 108.800 0.197 0.000 2.725 40 G HA2 -0.156 3.805 3.960 0.000 0.000 0.220 40 G HA3 -0.156 3.805 3.960 0.000 0.000 0.220 40 G C -0.714 174.344 174.900 0.265 0.000 1.357 40 G CA -0.743 44.481 45.100 0.207 0.000 0.866 40 G HN 0.739 nan 8.290 nan 0.000 0.548 41 R N -0.219 120.374 120.500 0.155 0.000 2.528 41 R HA 0.577 4.918 4.340 0.000 0.000 0.271 41 R C 0.360 176.667 176.300 0.012 0.000 1.056 41 R CA 0.002 56.132 56.100 0.050 0.000 1.117 41 R CB 0.941 31.209 30.300 -0.053 0.000 1.085 41 R HN 0.730 nan 8.270 nan 0.000 0.530 42 W N 1.040 122.167 121.300 -0.288 0.000 2.902 42 W HA 0.536 5.196 4.660 0.001 0.000 0.346 42 W C -1.163 175.199 176.519 -0.262 0.000 1.139 42 W CA -1.098 55.942 57.345 -0.509 0.000 1.139 42 W CB 0.672 29.549 29.460 -0.973 0.000 1.439 42 W HN 0.514 nan 8.180 nan 0.000 0.558 43 K N 1.378 121.787 120.400 0.014 0.000 2.395 43 K HA 0.662 4.983 4.320 0.000 0.000 0.247 43 K C -2.826 173.892 176.600 0.196 0.000 0.973 43 K CA -1.893 54.360 56.287 -0.055 0.000 0.828 43 K CB 2.375 34.839 32.500 -0.060 0.000 1.272 43 K HN 0.049 nan 8.250 nan 0.000 0.439 44 P HA 0.227 nan 4.420 nan 0.000 0.282 44 P C -1.456 175.925 177.300 0.135 0.000 1.249 44 P CA -0.405 62.832 63.100 0.229 0.000 0.806 44 P CB 1.224 33.006 31.700 0.136 0.000 0.984 45 K N 2.208 122.689 120.400 0.134 0.000 2.498 45 K HA 0.504 4.824 4.320 0.000 0.000 0.254 45 K C -0.862 175.801 176.600 0.104 0.000 0.933 45 K CA -0.723 55.623 56.287 0.098 0.000 0.806 45 K CB 1.609 34.162 32.500 0.088 0.000 1.301 45 K HN 0.374 nan 8.250 nan 0.000 0.432 46 M N 5.695 125.363 119.600 0.113 0.000 2.180 46 M HA 0.406 4.886 4.480 0.000 0.000 0.350 46 M C -0.265 176.187 176.300 0.252 0.000 1.125 46 M CA -0.701 54.702 55.300 0.171 0.000 1.031 46 M CB 0.778 33.451 32.600 0.122 0.000 1.623 46 M HN 0.559 nan 8.290 nan 0.000 0.451 47 I N -0.286 120.429 120.570 0.241 0.000 2.569 47 I HA 0.937 5.108 4.170 0.000 0.000 0.296 47 I C -0.035 176.050 176.117 -0.054 0.000 1.028 47 I CA -0.859 60.524 61.300 0.138 0.000 1.082 47 I CB 2.205 40.231 38.000 0.043 0.000 1.264 47 I HN 0.646 nan 8.210 nan 0.000 0.429 48 G N 2.882 111.434 108.800 -0.414 0.000 2.417 48 G HA2 0.692 4.652 3.960 0.000 0.000 0.320 48 G HA3 0.692 4.652 3.960 0.000 0.000 0.320 48 G C -0.473 174.107 174.900 -0.533 0.000 1.204 48 G CA -0.549 43.865 45.100 -1.143 0.000 0.923 48 G HN 1.061 nan 8.290 nan 0.000 0.466 49 G N 0.710 109.261 108.800 -0.416 0.000 3.262 49 G HA2 0.428 4.388 3.960 0.000 0.000 0.229 49 G HA3 0.428 4.388 3.960 0.000 0.000 0.229 49 G C 0.776 175.561 174.900 -0.193 0.000 1.280 49 G CA -0.512 44.451 45.100 -0.229 0.000 0.951 49 G HN 0.499 nan 8.290 nan 0.000 0.589 50 I N 0.623 121.122 120.570 -0.118 0.000 2.208 50 I HA -0.002 4.168 4.170 0.000 0.000 0.245 50 I C 2.342 178.417 176.117 -0.070 0.000 1.097 50 I CA 2.267 63.517 61.300 -0.082 0.000 1.363 50 I CB -0.117 37.849 38.000 -0.057 0.000 1.051 50 I HN 0.444 nan 8.210 nan 0.000 0.413 51 G N -1.107 107.652 108.800 -0.068 0.000 3.337 51 G HA2 0.542 4.502 3.960 0.000 0.000 0.246 51 G HA3 0.542 4.502 3.960 0.000 0.000 0.246 51 G C 0.561 175.446 174.900 -0.025 0.000 1.131 51 G CA 0.342 45.420 45.100 -0.037 0.000 0.773 51 G HN 0.830 nan 8.290 nan 0.000 0.544 52 G N -0.573 108.186 108.800 -0.068 0.000 2.306 52 G HA2 0.107 4.067 3.960 0.000 0.000 0.262 52 G HA3 0.107 4.067 3.960 0.000 0.000 0.262 52 G C -1.130 173.689 174.900 -0.136 0.000 1.263 52 G CA -1.101 43.991 45.100 -0.014 0.000 1.088 52 G HN 0.186 nan 8.290 nan 0.000 0.489 53 F N 0.864 120.816 119.950 0.003 0.000 2.458 53 F HA 0.795 5.323 4.527 0.001 0.000 0.330 53 F C 1.029 176.832 175.800 0.005 0.000 1.082 53 F CA -0.373 57.630 58.000 0.005 0.000 0.995 53 F CB 1.811 40.815 39.000 0.007 0.000 1.170 53 F HN 0.627 nan 8.300 nan 0.000 0.478 54 I N -0.796 119.873 120.570 0.165 0.000 2.785 54 I HA 0.579 4.750 4.170 0.000 0.000 0.302 54 I C -1.236 174.948 176.117 0.111 0.000 1.069 54 I CA -1.132 60.231 61.300 0.105 0.000 1.045 54 I CB 2.204 40.230 38.000 0.043 0.000 1.236 54 I HN 0.401 nan 8.210 nan 0.000 0.429 55 K N 3.951 124.398 120.400 0.079 0.000 2.205 55 K HA 0.607 4.928 4.320 0.000 0.000 0.279 55 K C -0.545 176.074 176.600 0.032 0.000 1.027 55 K CA -0.602 55.726 56.287 0.069 0.000 0.932 55 K CB 1.918 34.456 32.500 0.065 0.000 1.032 55 K HN 0.604 nan 8.250 nan 0.000 0.466 56 V N -0.370 119.563 119.914 0.032 0.000 3.160 56 V HA 0.557 4.678 4.120 0.000 0.000 0.310 56 V C -0.857 175.206 176.094 -0.052 0.000 1.181 56 V CA -1.382 60.905 62.300 -0.022 0.000 1.047 56 V CB 1.931 33.758 31.823 0.007 0.000 1.068 56 V HN 0.679 nan 8.190 nan 0.000 0.441 57 R N 1.599 121.990 120.500 -0.182 0.000 2.294 57 R HA 0.474 4.815 4.340 0.000 0.000 0.319 57 R C -0.639 175.626 176.300 -0.059 0.000 0.984 57 R CA -0.405 55.512 56.100 -0.306 0.000 0.861 57 R CB 1.677 31.413 30.300 -0.940 0.000 1.104 57 R HN 0.890 nan 8.270 nan 0.000 0.451 58 Q N 3.553 123.382 119.800 0.048 0.000 2.331 58 Q HA 0.197 4.537 4.340 0.000 0.000 0.257 58 Q C -1.437 174.539 176.000 -0.040 0.000 0.957 58 Q CA -0.462 55.374 55.803 0.055 0.000 0.923 58 Q CB 0.689 29.476 28.738 0.080 0.000 1.212 58 Q HN 0.496 nan 8.270 nan 0.000 0.443 59 Y N 2.396 122.764 120.300 0.114 0.000 2.331 59 Y HA 0.320 4.870 4.550 0.000 0.000 0.338 59 Y C -0.169 175.774 175.900 0.071 0.000 0.992 59 Y CA -0.817 57.347 58.100 0.106 0.000 1.121 59 Y CB 1.402 39.909 38.460 0.078 0.000 1.184 59 Y HN 0.576 nan 8.280 nan 0.000 0.469 60 D N 1.819 122.336 120.400 0.195 0.000 2.277 60 D HA 0.158 4.798 4.640 0.000 0.000 0.250 60 D C -0.178 176.190 176.300 0.113 0.000 1.032 60 D CA -0.438 53.636 54.000 0.125 0.000 0.947 60 D CB 1.435 42.283 40.800 0.081 0.000 1.159 60 D HN 0.617 nan 8.370 nan 0.000 0.460 61 Q N 0.023 119.871 119.800 0.080 0.000 2.468 61 Q HA -0.168 4.172 4.340 0.000 0.000 0.289 61 Q C -0.895 175.140 176.000 0.059 0.000 1.299 61 Q CA 0.239 56.079 55.803 0.060 0.000 0.838 61 Q CB -0.557 28.212 28.738 0.053 0.000 1.195 61 Q HN 0.345 nan 8.270 nan 0.000 0.456 62 I N 1.539 122.145 120.570 0.060 0.000 2.365 62 I HA 0.181 4.351 4.170 0.000 0.000 0.291 62 I C 0.658 176.789 176.117 0.023 0.000 1.004 62 I CA -0.445 60.878 61.300 0.039 0.000 1.311 62 I CB 1.140 39.160 38.000 0.034 0.000 1.401 62 I HN 0.194 nan 8.210 nan 0.000 0.491 63 L N 7.351 128.581 121.223 0.012 0.000 2.360 63 L HA 0.396 4.736 4.340 0.000 0.000 0.276 63 L C -0.029 176.843 176.870 0.003 0.000 1.121 63 L CA 0.211 55.056 54.840 0.009 0.000 0.845 63 L CB 0.733 42.796 42.059 0.006 0.000 1.143 63 L HN 0.512 nan 8.230 nan 0.000 0.452 64 I N 2.756 123.331 120.570 0.010 0.000 2.644 64 I HA 0.291 4.461 4.170 0.000 0.000 0.291 64 I C -0.750 175.378 176.117 0.019 0.000 1.180 64 I CA -0.436 60.869 61.300 0.008 0.000 1.040 64 I CB 2.637 40.641 38.000 0.006 0.000 1.255 64 I HN 0.658 nan 8.210 nan 0.000 0.422 65 E N 7.369 127.579 120.200 0.018 0.000 2.175 65 E HA 0.574 4.925 4.350 0.000 0.000 0.278 65 E C -1.444 175.179 176.600 0.039 0.000 0.969 65 E CA -0.710 55.709 56.400 0.031 0.000 0.796 65 E CB 1.571 31.283 29.700 0.021 0.000 1.104 65 E HN 0.530 nan 8.360 nan 0.000 0.395 66 I N 4.137 124.746 120.570 0.065 0.000 2.439 66 I HA 0.167 4.337 4.170 0.000 0.000 0.283 66 I C -0.232 175.941 176.117 0.093 0.000 1.023 66 I CA -0.716 60.617 61.300 0.055 0.000 1.100 66 I CB 1.624 39.644 38.000 0.032 0.000 1.238 66 I HN 0.738 nan 8.210 nan 0.000 0.445 67 C N 5.914 125.258 119.300 0.074 0.000 4.028 67 C HA -0.180 4.280 4.460 0.000 0.000 0.300 67 C C 1.678 176.777 174.990 0.182 0.000 1.399 67 C CA 0.803 59.881 59.018 0.100 0.000 2.051 67 C CB -2.277 25.507 27.740 0.074 0.000 1.318 67 C HN 1.393 nan 8.230 nan 0.000 0.696 68 G N -0.079 108.786 108.800 0.108 0.000 2.184 68 G HA2 -0.250 3.710 3.960 0.000 0.000 0.264 68 G HA3 -0.250 3.710 3.960 0.000 0.000 0.264 68 G C -0.041 174.841 174.900 -0.030 0.000 0.975 68 G CA 0.710 45.834 45.100 0.040 0.000 0.642 68 G HN 1.029 nan 8.290 nan 0.000 0.536 69 H N 0.873 119.945 119.070 0.002 0.000 2.488 69 H HA 0.333 4.890 4.556 0.001 0.000 0.322 69 H C 0.232 175.561 175.328 0.002 0.000 1.078 69 H CA -0.460 55.590 56.048 0.003 0.000 1.260 69 H CB 0.982 30.746 29.762 0.003 0.000 1.425 69 H HN 0.192 nan 8.280 nan 0.000 0.471 70 K N 1.983 122.425 120.400 0.070 0.000 2.298 70 K HA 0.508 4.828 4.320 0.000 0.000 0.280 70 K C -0.382 176.252 176.600 0.056 0.000 1.032 70 K CA -0.363 55.952 56.287 0.046 0.000 0.958 70 K CB 1.176 33.686 32.500 0.017 0.000 0.978 70 K HN 0.589 nan 8.250 nan 0.000 0.472 71 A N 3.463 126.309 122.820 0.044 0.000 2.469 71 A HA 0.765 5.085 4.320 0.000 0.000 0.299 71 A C -0.995 176.606 177.584 0.029 0.000 1.098 71 A CA -0.848 51.212 52.037 0.037 0.000 0.737 71 A CB 1.046 20.068 19.000 0.036 0.000 1.312 71 A HN 0.687 nan 8.150 nan 0.000 0.414 72 I N 1.073 121.660 120.570 0.028 0.000 2.529 72 I HA 0.617 4.788 4.170 0.000 0.000 0.284 72 I C 0.343 176.479 176.117 0.032 0.000 1.088 72 I CA -0.110 61.207 61.300 0.028 0.000 1.062 72 I CB 1.938 39.954 38.000 0.026 0.000 1.218 72 I HN 0.983 nan 8.210 nan 0.000 0.442 73 G N 3.192 112.014 108.800 0.037 0.000 2.494 73 G HA2 0.363 4.323 3.960 0.000 0.000 0.308 73 G HA3 0.363 4.323 3.960 0.000 0.000 0.308 73 G C -1.269 173.664 174.900 0.056 0.000 1.263 73 G CA -0.421 44.704 45.100 0.042 0.000 0.840 73 G HN 0.249 nan 8.290 nan 0.000 0.479 74 T N 0.617 115.206 114.554 0.057 0.000 2.794 74 T HA 0.505 4.855 4.350 0.000 0.000 0.296 74 T C -0.279 174.467 174.700 0.077 0.000 0.949 74 T CA 0.069 62.215 62.100 0.077 0.000 1.101 74 T CB 1.121 70.029 68.868 0.067 0.000 0.905 74 T HN 0.501 nan 8.240 nan 0.000 0.516 75 V N 5.685 125.665 119.914 0.109 0.000 2.444 75 V HA 0.416 4.536 4.120 0.000 0.000 0.294 75 V C -0.077 176.105 176.094 0.148 0.000 1.022 75 V CA -0.899 61.458 62.300 0.095 0.000 0.850 75 V CB 1.505 33.363 31.823 0.057 0.000 0.992 75 V HN 0.730 nan 8.190 nan 0.000 0.426 76 L N 5.015 126.298 121.223 0.100 0.000 2.334 76 L HA 0.716 5.056 4.340 0.000 0.000 0.277 76 L C -0.588 176.326 176.870 0.073 0.000 1.075 76 L CA -0.740 54.159 54.840 0.098 0.000 0.804 76 L CB 1.714 43.809 42.059 0.059 0.000 1.174 76 L HN 0.328 nan 8.230 nan 0.000 0.438 77 V N 1.513 121.468 119.914 0.068 0.000 2.577 77 V HA 0.927 5.047 4.120 0.000 0.000 0.303 77 V C 0.234 176.303 176.094 -0.042 0.000 1.042 77 V CA -0.238 62.071 62.300 0.015 0.000 0.872 77 V CB 1.504 33.348 31.823 0.034 0.000 0.998 77 V HN 1.030 nan 8.190 nan 0.000 0.423 78 G N 4.894 113.669 108.800 -0.042 0.000 2.341 78 G HA2 0.452 4.412 3.960 0.000 0.000 0.299 78 G HA3 0.452 4.412 3.960 0.000 0.000 0.299 78 G C -3.124 171.756 174.900 -0.034 0.000 1.274 78 G CA -0.488 44.581 45.100 -0.051 0.000 0.853 78 G HN 0.397 nan 8.290 nan 0.000 0.493 79 P HA 0.189 nan 4.420 nan 0.000 0.225 79 P C 0.224 177.514 177.300 -0.016 0.000 1.768 79 P CA 0.308 63.396 63.100 -0.020 0.000 0.943 79 P CB -0.168 31.524 31.700 -0.013 0.000 1.936 80 T N 1.438 115.981 114.554 -0.018 0.000 2.897 80 T HA 0.262 4.613 4.350 0.000 0.000 0.294 80 T C -1.351 173.338 174.700 -0.018 0.000 1.004 80 T CA -1.722 60.367 62.100 -0.018 0.000 1.106 80 T CB 0.586 69.443 68.868 -0.018 0.000 0.949 80 T HN -0.017 nan 8.240 nan 0.000 0.520 81 P HA 0.088 nan 4.420 nan 0.000 0.220 81 P C -0.150 177.141 177.300 -0.015 0.000 1.148 81 P CA 0.414 63.504 63.100 -0.016 0.000 0.803 81 P CB 0.226 31.916 31.700 -0.017 0.000 0.782 82 V N -1.098 118.806 119.914 -0.016 0.000 3.087 82 V HA 0.353 4.473 4.120 0.000 0.000 0.306 82 V C -1.510 174.575 176.094 -0.015 0.000 1.187 82 V CA -1.162 61.129 62.300 -0.015 0.000 0.999 82 V CB 2.187 34.002 31.823 -0.015 0.000 1.049 82 V HN -0.247 nan 8.190 nan 0.000 0.431 83 N N 4.573 123.264 118.700 -0.014 0.000 2.475 83 N HA 0.422 5.162 4.740 0.000 0.000 0.267 83 N C -0.740 174.762 175.510 -0.012 0.000 1.169 83 N CA 0.400 53.441 53.050 -0.014 0.000 0.947 83 N CB 0.904 39.383 38.487 -0.013 0.000 1.061 83 N HN 0.603 nan 8.380 nan 0.000 0.466 84 I N 3.182 123.745 120.570 -0.012 0.000 2.436 84 I HA 0.273 4.444 4.170 0.000 0.000 0.289 84 I C -0.277 175.835 176.117 -0.008 0.000 1.010 84 I CA -0.714 60.578 61.300 -0.012 0.000 1.098 84 I CB 1.681 39.673 38.000 -0.014 0.000 1.266 84 I HN 0.170 nan 8.210 nan 0.000 0.434 85 I N 5.719 126.284 120.570 -0.009 0.000 2.297 85 I HA 0.358 4.528 4.170 0.000 0.000 0.291 85 I C 0.869 176.981 176.117 -0.008 0.000 1.033 85 I CA 0.033 61.329 61.300 -0.006 0.000 1.253 85 I CB 0.403 38.399 38.000 -0.007 0.000 1.396 85 I HN 0.606 nan 8.210 nan 0.000 0.476 86 G N 5.701 114.499 108.800 -0.004 0.000 2.537 86 G HA2 0.377 4.337 3.960 0.000 0.000 0.297 86 G HA3 0.377 4.337 3.960 0.000 0.000 0.297 86 G C 0.865 175.763 174.900 -0.003 0.000 1.310 86 G CA -0.536 44.561 45.100 -0.004 0.000 1.027 86 G HN 0.559 nan 8.290 nan 0.000 0.505 87 R N 0.105 120.603 120.500 -0.002 0.000 2.152 87 R HA -0.126 4.214 4.340 0.000 0.000 0.232 87 R C 2.421 178.722 176.300 0.003 0.000 1.117 87 R CA 1.340 57.439 56.100 -0.002 0.000 0.981 87 R CB -0.152 30.148 30.300 -0.001 0.000 0.870 87 R HN 0.707 nan 8.270 nan 0.000 0.451 88 N N 1.338 120.042 118.700 0.008 0.000 2.149 88 N HA -0.202 4.538 4.740 0.000 0.000 0.188 88 N C 1.541 177.059 175.510 0.012 0.000 1.019 88 N CA 1.542 54.600 53.050 0.013 0.000 0.857 88 N CB -0.308 38.191 38.487 0.020 0.000 0.997 88 N HN 0.298 nan 8.380 nan 0.000 0.426 89 L N -0.222 121.006 121.223 0.009 0.000 2.408 89 L HA 0.208 4.548 4.340 0.000 0.000 0.215 89 L C 2.475 179.343 176.870 -0.002 0.000 1.081 89 L CA 0.009 54.854 54.840 0.008 0.000 0.840 89 L CB -0.210 41.856 42.059 0.011 0.000 1.002 89 L HN -0.013 nan 8.230 nan 0.000 0.468 90 L N 0.320 121.537 121.223 -0.009 0.000 2.079 90 L HA -0.201 4.139 4.340 0.000 0.000 0.210 90 L C 2.875 179.732 176.870 -0.022 0.000 1.081 90 L CA 2.015 56.842 54.840 -0.022 0.000 0.752 90 L CB -1.082 40.964 42.059 -0.022 0.000 0.896 90 L HN 0.457 nan 8.230 nan 0.000 0.433 91 T N -3.290 111.258 114.554 -0.010 0.000 2.746 91 T HA -0.241 4.109 4.350 0.000 0.000 0.267 91 T C 1.783 176.482 174.700 -0.001 0.000 1.039 91 T CA 1.058 63.155 62.100 -0.006 0.000 1.142 91 T CB -0.360 68.508 68.868 0.000 0.000 0.866 91 T HN 0.370 nan 8.240 nan 0.000 0.444 92 Q N 0.989 120.792 119.800 0.005 0.000 2.170 92 Q HA 0.003 4.343 4.340 0.000 0.000 0.203 92 Q C 2.398 178.412 176.000 0.022 0.000 0.976 92 Q CA 1.575 57.388 55.803 0.017 0.000 0.858 92 Q CB -0.483 28.269 28.738 0.023 0.000 0.907 92 Q HN 0.870 nan 8.270 nan 0.000 0.433 93 I N -4.276 116.293 120.570 -0.002 0.000 3.793 93 I HA 0.340 4.510 4.170 0.000 0.000 0.315 93 I C 0.821 176.893 176.117 -0.076 0.000 1.275 93 I CA 0.578 61.861 61.300 -0.028 0.000 1.214 93 I CB 0.151 38.091 38.000 -0.099 0.000 1.018 93 I HN 0.142 nan 8.210 nan 0.000 0.439 94 G N 1.309 110.086 108.800 -0.039 0.000 2.149 94 G HA2 -0.238 3.722 3.960 0.000 0.000 0.235 94 G HA3 -0.238 3.722 3.960 0.000 0.000 0.235 94 G C 0.140 175.008 174.900 -0.052 0.000 1.018 94 G CA -0.064 45.017 45.100 -0.032 0.000 0.728 94 G HN 0.498 nan 8.290 nan 0.000 0.508 95 C N 1.607 120.871 119.300 -0.060 0.000 2.632 95 C HA 0.698 5.158 4.460 0.000 0.000 0.415 95 C C 1.208 176.179 174.990 -0.032 0.000 1.332 95 C CA 0.780 59.764 59.018 -0.055 0.000 1.874 95 C CB -0.272 27.436 27.740 -0.053 0.000 2.596 95 C HN 0.905 nan 8.230 nan 0.000 0.590 96 T N 2.184 116.722 114.554 -0.026 0.000 2.901 96 T HA 0.683 5.033 4.350 0.000 0.000 0.293 96 T C -0.857 173.841 174.700 -0.004 0.000 1.084 96 T CA -0.811 61.279 62.100 -0.016 0.000 1.008 96 T CB 0.837 69.692 68.868 -0.021 0.000 1.170 96 T HN 0.437 nan 8.240 nan 0.000 0.509 97 L N 1.763 122.994 121.223 0.012 0.000 2.307 97 L HA 0.586 4.926 4.340 0.000 0.000 0.282 97 L C -0.450 176.446 176.870 0.044 0.000 1.051 97 L CA -0.813 54.057 54.840 0.050 0.000 0.804 97 L CB 1.092 43.208 42.059 0.095 0.000 1.197 97 L HN 0.740 nan 8.230 nan 0.000 0.431 98 N N 2.805 121.552 118.700 0.078 0.000 2.310 98 N HA 0.718 5.459 4.740 0.000 0.000 0.292 98 N C -1.208 174.391 175.510 0.149 0.000 1.049 98 N CA -0.497 52.562 53.050 0.015 0.000 0.849 98 N CB 2.035 40.519 38.487 -0.006 0.000 1.532 98 N HN 0.402 nan 8.380 nan 0.000 0.479 99 F N 0.000 119.938 119.950 -0.020 0.000 2.286 99 F HA 0.000 4.529 4.527 0.003 0.000 0.279 99 F CA 0.000 57.989 58.000 -0.018 0.000 1.383 99 F CB 0.000 38.983 39.000 -0.028 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574