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 3kf1_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTIKIGGQLK EALLDTGADD TVLEEMNLPG 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 0.000 177.306 177.300 0.010 0.000 1.155 1 P CA 0.000 63.114 63.100 0.024 0.000 0.800 1 P CB 0.000 31.714 31.700 0.023 0.000 0.726 2 Q N 0.723 120.531 119.800 0.014 0.000 2.307 2 Q HA 0.687 5.026 4.340 -0.001 0.000 0.262 2 Q C -1.138 174.868 176.000 0.010 0.000 0.961 2 Q CA -0.608 55.200 55.803 0.009 0.000 0.882 2 Q CB 0.989 29.735 28.738 0.014 0.000 1.264 2 Q HN 0.382 nan 8.270 nan 0.000 0.446 3 I N 3.881 124.451 120.570 -0.001 0.000 2.382 3 I HA 0.277 4.446 4.170 -0.001 0.000 0.286 3 I C 0.303 176.410 176.117 -0.017 0.000 1.002 3 I CA -0.727 60.573 61.300 0.001 0.000 1.135 3 I CB 1.855 39.852 38.000 -0.006 0.000 1.288 3 I HN 0.695 nan 8.210 nan 0.000 0.448 4 T N 3.547 118.097 114.554 -0.006 0.000 2.816 4 T HA 0.492 4.842 4.350 -0.001 0.000 0.282 4 T C 0.401 175.050 174.700 -0.086 0.000 0.993 4 T CA -0.586 61.470 62.100 -0.074 0.000 0.994 4 T CB 1.385 70.228 68.868 -0.041 0.000 1.025 4 T HN 0.482 nan 8.240 nan 0.000 0.529 5 L N 0.043 121.131 121.223 -0.225 0.000 3.066 5 L HA 0.326 4.665 4.340 -0.001 0.000 0.265 5 L C 1.104 177.912 176.870 -0.103 0.000 1.232 5 L CA -0.577 54.171 54.840 -0.153 0.000 1.031 5 L CB -0.178 41.771 42.059 -0.183 0.000 1.379 5 L HN 0.790 nan 8.230 nan 0.000 0.563 6 W N 0.975 122.267 121.300 -0.014 0.000 2.374 6 W HA -0.067 4.593 4.660 -0.002 0.000 0.288 6 W C 1.232 177.743 176.519 -0.013 0.000 1.218 6 W CA 0.446 57.783 57.345 -0.013 0.000 1.245 6 W CB 0.222 29.677 29.460 -0.009 0.000 1.126 6 W HN 0.008 nan 8.180 nan 0.000 0.545 7 K N -0.250 120.277 120.400 0.211 0.000 2.378 7 K HA 0.404 4.724 4.320 -0.001 0.000 0.244 7 K C -0.204 176.433 176.600 0.062 0.000 1.039 7 K CA -1.135 55.221 56.287 0.115 0.000 0.863 7 K CB 1.611 34.169 32.500 0.096 0.000 1.326 7 K HN -0.334 nan 8.250 nan 0.000 0.460 8 R N 1.989 122.512 120.500 0.039 0.000 2.570 8 R HA 0.053 4.392 4.340 -0.001 0.000 0.277 8 R C -1.986 174.323 176.300 0.016 0.000 1.039 8 R CA -1.069 55.042 56.100 0.017 0.000 1.065 8 R CB -0.044 30.263 30.300 0.011 0.000 0.964 8 R HN 0.274 nan 8.270 nan 0.000 0.428 9 P HA 0.093 nan 4.420 nan 0.000 0.238 9 P C -0.758 176.541 177.300 -0.001 0.000 1.794 9 P CA 0.095 63.196 63.100 0.001 0.000 1.088 9 P CB 0.166 31.860 31.700 -0.011 0.000 1.923 10 L N 3.281 124.507 121.223 0.005 0.000 2.305 10 L HA 0.477 4.816 4.340 -0.001 0.000 0.281 10 L C 0.958 177.831 176.870 0.004 0.000 1.085 10 L CA -0.736 54.106 54.840 0.003 0.000 0.813 10 L CB 1.416 43.478 42.059 0.005 0.000 1.157 10 L HN 0.134 nan 8.230 nan 0.000 0.436 11 V N -0.535 119.380 119.914 0.001 0.000 3.141 11 V HA 0.640 4.759 4.120 -0.001 0.000 0.312 11 V C -0.128 175.969 176.094 0.005 0.000 1.157 11 V CA -0.640 61.663 62.300 0.004 0.000 1.041 11 V CB 2.021 33.845 31.823 0.001 0.000 1.071 11 V HN 0.641 nan 8.190 nan 0.000 0.441 12 T N 3.840 118.399 114.554 0.009 0.000 2.845 12 T HA 0.716 5.065 4.350 -0.001 0.000 0.288 12 T C 0.011 174.717 174.700 0.010 0.000 0.980 12 T CA 0.042 62.147 62.100 0.008 0.000 1.071 12 T CB 0.737 69.611 68.868 0.010 0.000 0.941 12 T HN 0.964 nan 8.240 nan 0.000 0.487 13 I N -0.505 120.068 120.570 0.005 0.000 3.067 13 I HA 0.811 4.981 4.170 -0.001 0.000 0.312 13 I C -0.708 175.411 176.117 0.002 0.000 1.073 13 I CA -1.369 59.935 61.300 0.006 0.000 1.016 13 I CB 2.246 40.247 38.000 0.001 0.000 1.227 13 I HN 0.402 nan 8.210 nan 0.000 0.456 14 K N 3.705 124.107 120.400 0.003 0.000 2.471 14 K HA 0.700 5.019 4.320 -0.001 0.000 0.252 14 K C -1.974 174.621 176.600 -0.008 0.000 0.938 14 K CA -0.653 55.632 56.287 -0.003 0.000 0.796 14 K CB 2.326 34.827 32.500 0.001 0.000 1.161 14 K HN 0.839 nan 8.250 nan 0.000 0.425 15 I N 2.757 123.316 120.570 -0.018 0.000 2.644 15 I HA 0.349 4.519 4.170 -0.001 0.000 0.291 15 I C 0.235 176.329 176.117 -0.038 0.000 1.180 15 I CA 0.005 61.288 61.300 -0.028 0.000 1.040 15 I CB 1.798 39.776 38.000 -0.036 0.000 1.255 15 I HN 0.887 nan 8.210 nan 0.000 0.422 16 G N 4.980 113.755 108.800 -0.042 0.000 2.356 16 G HA2 -0.045 3.914 3.960 -0.001 0.000 0.296 16 G HA3 -0.045 3.914 3.960 -0.001 0.000 0.296 16 G C 1.002 175.881 174.900 -0.034 0.000 1.022 16 G CA 0.941 46.013 45.100 -0.047 0.000 0.961 16 G HN 2.060 nan 8.290 nan 0.000 0.510 17 G N -1.251 107.535 108.800 -0.024 0.000 3.757 17 G HA2 -0.272 3.687 3.960 -0.001 0.000 0.215 17 G HA3 -0.272 3.687 3.960 -0.001 0.000 0.215 17 G C 0.573 175.463 174.900 -0.017 0.000 1.411 17 G CA 0.718 45.807 45.100 -0.018 0.000 0.896 17 G HN 1.349 nan 8.290 nan 0.000 0.581 18 Q N 0.982 120.769 119.800 -0.023 0.000 2.349 18 Q HA 0.529 4.868 4.340 -0.001 0.000 0.287 18 Q C 0.196 176.186 176.000 -0.016 0.000 1.044 18 Q CA 0.171 55.962 55.803 -0.020 0.000 0.918 18 Q CB 0.923 29.645 28.738 -0.027 0.000 1.242 18 Q HN 0.513 nan 8.270 nan 0.000 0.405 19 L N 2.817 124.033 121.223 -0.012 0.000 2.307 19 L HA 0.445 4.784 4.340 -0.001 0.000 0.282 19 L C -0.046 176.818 176.870 -0.010 0.000 1.051 19 L CA -0.229 54.606 54.840 -0.008 0.000 0.804 19 L CB 0.931 42.987 42.059 -0.004 0.000 1.197 19 L HN 0.548 nan 8.230 nan 0.000 0.431 20 K N 2.166 122.560 120.400 -0.009 0.000 2.512 20 K HA 0.394 4.713 4.320 -0.001 0.000 0.263 20 K C -1.278 175.319 176.600 -0.006 0.000 0.966 20 K CA -0.861 55.420 56.287 -0.010 0.000 0.851 20 K CB 2.945 35.436 32.500 -0.015 0.000 1.395 20 K HN 0.460 nan 8.250 nan 0.000 0.440 21 E N 0.879 121.075 120.200 -0.006 0.000 2.204 21 E HA 0.631 4.980 4.350 -0.001 0.000 0.276 21 E C -1.579 175.018 176.600 -0.006 0.000 0.974 21 E CA -0.634 55.764 56.400 -0.004 0.000 0.815 21 E CB 1.500 31.198 29.700 -0.003 0.000 1.119 21 E HN 0.629 nan 8.360 nan 0.000 0.393 22 A N 3.535 126.352 122.820 -0.005 0.000 2.587 22 A HA 0.500 4.819 4.320 -0.001 0.000 0.293 22 A C -1.861 175.719 177.584 -0.007 0.000 1.087 22 A CA -0.784 51.249 52.037 -0.007 0.000 0.692 22 A CB 1.348 20.343 19.000 -0.008 0.000 1.291 22 A HN 0.551 nan 8.150 nan 0.000 0.407 23 L N 1.562 122.780 121.223 -0.009 0.000 2.275 23 L HA 0.564 4.904 4.340 -0.001 0.000 0.288 23 L C -0.693 176.169 176.870 -0.013 0.000 1.046 23 L CA -0.272 54.562 54.840 -0.010 0.000 0.805 23 L CB 0.660 42.712 42.059 -0.011 0.000 1.193 23 L HN 0.572 nan 8.230 nan 0.000 0.426 24 L N 5.134 126.348 121.223 -0.015 0.000 2.456 24 L HA 0.241 4.580 4.340 -0.001 0.000 0.277 24 L C -0.334 176.524 176.870 -0.021 0.000 1.124 24 L CA 0.095 54.923 54.840 -0.020 0.000 0.880 24 L CB 0.030 42.074 42.059 -0.024 0.000 1.192 24 L HN 0.602 nan 8.230 nan 0.000 0.463 25 D N 2.176 122.565 120.400 -0.020 0.000 2.446 25 D HA 0.096 4.735 4.640 -0.001 0.000 0.251 25 D C 1.199 177.487 176.300 -0.020 0.000 1.137 25 D CA -0.411 53.576 54.000 -0.021 0.000 0.890 25 D CB 1.423 42.211 40.800 -0.020 0.000 1.071 25 D HN 0.578 nan 8.370 nan 0.000 0.528 26 T N -0.218 114.323 114.554 -0.022 0.000 3.007 26 T HA -0.009 4.340 4.350 -0.001 0.000 0.270 26 T C 1.770 176.460 174.700 -0.017 0.000 1.107 26 T CA 0.823 62.913 62.100 -0.017 0.000 1.118 26 T CB -0.023 68.836 68.868 -0.016 0.000 0.889 26 T HN 0.297 nan 8.240 nan 0.000 0.506 27 G N 0.797 109.583 108.800 -0.023 0.000 2.744 27 G HA2 0.448 4.407 3.960 -0.001 0.000 0.211 27 G HA3 0.448 4.407 3.960 -0.001 0.000 0.211 27 G C 0.482 175.367 174.900 -0.025 0.000 1.143 27 G CA 0.068 45.152 45.100 -0.025 0.000 0.788 27 G HN 0.841 nan 8.290 nan 0.000 0.534 28 A N 0.405 123.212 122.820 -0.022 0.000 2.276 28 A HA 0.522 4.841 4.320 -0.001 0.000 0.316 28 A C 0.729 178.306 177.584 -0.011 0.000 1.229 28 A CA -0.488 51.536 52.037 -0.020 0.000 0.851 28 A CB 0.833 19.822 19.000 -0.018 0.000 1.165 28 A HN 0.053 nan 8.150 nan 0.000 0.513 29 D N 0.928 121.322 120.400 -0.009 0.000 2.144 29 D HA -0.050 4.590 4.640 -0.001 0.000 0.200 29 D C -0.109 176.195 176.300 0.006 0.000 0.978 29 D CA 1.517 55.518 54.000 0.001 0.000 0.833 29 D CB 0.248 41.051 40.800 0.006 0.000 0.961 29 D HN 0.613 nan 8.370 nan 0.000 0.470 30 D N -0.377 120.027 120.400 0.006 0.000 2.419 30 D HA 0.238 4.877 4.640 -0.001 0.000 0.234 30 D C -0.325 175.981 176.300 0.011 0.000 1.014 30 D CA -0.306 53.703 54.000 0.015 0.000 0.919 30 D CB 1.793 42.606 40.800 0.022 0.000 1.366 30 D HN -0.266 nan 8.370 nan 0.000 0.490 31 T N 0.646 115.211 114.554 0.017 0.000 2.806 31 T HA 0.432 4.782 4.350 -0.001 0.000 0.290 31 T C -0.092 174.619 174.700 0.019 0.000 0.966 31 T CA -0.398 61.710 62.100 0.014 0.000 1.060 31 T CB 0.806 69.684 68.868 0.016 0.000 0.927 31 T HN 0.047 nan 8.240 nan 0.000 0.485 32 V N 5.423 125.343 119.914 0.009 0.000 2.569 32 V HA 0.475 4.594 4.120 -0.001 0.000 0.301 32 V C -0.409 175.685 176.094 0.000 0.000 1.044 32 V CA -0.865 61.441 62.300 0.010 0.000 0.874 32 V CB 1.459 33.284 31.823 0.003 0.000 1.002 32 V HN 0.723 nan 8.190 nan 0.000 0.424 33 L N 3.498 124.721 121.223 -0.001 0.000 2.330 33 L HA 0.609 4.948 4.340 -0.001 0.000 0.271 33 L C 0.721 177.581 176.870 -0.017 0.000 1.013 33 L CA -0.759 54.074 54.840 -0.013 0.000 0.816 33 L CB 1.915 43.960 42.059 -0.022 0.000 1.287 33 L HN 0.832 nan 8.230 nan 0.000 0.435 34 E N 1.173 121.360 120.200 -0.021 0.000 2.442 34 E HA 0.021 4.371 4.350 -0.001 0.000 0.260 34 E C -0.689 175.891 176.600 -0.033 0.000 1.148 34 E CA -0.679 55.707 56.400 -0.024 0.000 0.976 34 E CB 0.578 30.265 29.700 -0.021 0.000 0.967 34 E HN 0.344 nan 8.360 nan 0.000 0.454 35 E N 1.451 121.630 120.200 -0.035 0.000 2.529 35 E HA 0.016 4.365 4.350 -0.001 0.000 0.259 35 E C 0.129 176.698 176.600 -0.051 0.000 0.966 35 E CA 0.795 57.168 56.400 -0.045 0.000 0.937 35 E CB 0.313 29.987 29.700 -0.043 0.000 0.923 35 E HN 0.534 nan 8.360 nan 0.000 0.468 36 M N 0.952 120.512 119.600 -0.067 0.000 2.790 36 M HA 0.374 4.854 4.480 -0.001 0.000 0.272 36 M C -1.144 175.092 176.300 -0.108 0.000 1.168 36 M CA -1.062 54.190 55.300 -0.079 0.000 0.829 36 M CB 1.626 34.174 32.600 -0.087 0.000 1.675 36 M HN 0.043 nan 8.290 nan 0.000 0.505 37 N N 1.005 119.643 118.700 -0.103 0.000 2.473 37 N HA 0.813 5.552 4.740 -0.001 0.000 0.291 37 N C -1.943 173.431 175.510 -0.227 0.000 1.083 37 N CA -0.267 52.714 53.050 -0.115 0.000 0.951 37 N CB 1.235 39.697 38.487 -0.043 0.000 1.164 37 N HN 0.743 nan 8.380 nan 0.000 0.480 38 L N 2.546 123.517 121.223 -0.420 0.000 2.333 38 L HA 0.638 4.978 4.340 -0.001 0.000 0.263 38 L C -2.061 174.672 176.870 -0.228 0.000 1.014 38 L CA -1.983 52.546 54.840 -0.519 0.000 0.820 38 L CB 2.376 43.765 42.059 -1.118 0.000 1.352 38 L HN 0.503 nan 8.230 nan 0.000 0.421 39 P HA 0.389 nan 4.420 nan 0.000 0.274 39 P C -0.091 177.331 177.300 0.204 0.000 1.231 39 P CA 0.237 63.378 63.100 0.069 0.000 0.790 39 P CB 1.113 32.835 31.700 0.036 0.000 0.951 40 G N 1.206 110.142 108.800 0.226 0.000 2.566 40 G HA2 -0.059 3.901 3.960 -0.001 0.000 0.599 40 G HA3 -0.059 3.901 3.960 -0.001 0.000 0.599 40 G C -0.800 174.266 174.900 0.277 0.000 1.292 40 G CA -0.865 44.371 45.100 0.226 0.000 0.922 40 G HN 0.840 nan 8.290 nan 0.000 0.514 41 R N -0.243 120.339 120.500 0.138 0.000 2.528 41 R HA 0.693 5.032 4.340 -0.001 0.000 0.271 41 R C 0.200 176.478 176.300 -0.037 0.000 1.056 41 R CA -0.181 55.911 56.100 -0.014 0.000 1.117 41 R CB 1.206 31.444 30.300 -0.103 0.000 1.085 41 R HN 1.121 nan 8.270 nan 0.000 0.530 42 W N 0.405 121.538 121.300 -0.279 0.000 2.975 42 W HA 0.582 5.242 4.660 0.000 0.000 0.342 42 W C -1.333 175.029 176.519 -0.262 0.000 1.168 42 W CA -1.228 55.822 57.345 -0.491 0.000 1.141 42 W CB 0.975 29.801 29.460 -1.057 0.000 1.445 42 W HN 0.685 nan 8.180 nan 0.000 0.560 43 K N 1.079 121.532 120.400 0.088 0.000 2.482 43 K HA 0.651 4.970 4.320 -0.001 0.000 0.257 43 K C -2.931 173.837 176.600 0.280 0.000 0.969 43 K CA -1.810 54.504 56.287 0.046 0.000 0.842 43 K CB 2.587 35.061 32.500 -0.043 0.000 1.359 43 K HN 0.032 nan 8.250 nan 0.000 0.441 44 P HA 0.241 nan 4.420 nan 0.000 0.279 44 P C -1.427 175.945 177.300 0.120 0.000 1.252 44 P CA -0.429 62.812 63.100 0.235 0.000 0.811 44 P CB 1.212 33.047 31.700 0.226 0.000 1.035 45 K N 1.248 121.707 120.400 0.099 0.000 2.551 45 K HA 0.500 4.819 4.320 -0.001 0.000 0.269 45 K C -1.101 175.552 176.600 0.088 0.000 0.949 45 K CA -0.715 55.621 56.287 0.081 0.000 0.849 45 K CB 1.599 34.146 32.500 0.078 0.000 1.411 45 K HN 0.323 nan 8.250 nan 0.000 0.432 46 M N 5.130 124.791 119.600 0.103 0.000 2.268 46 M HA 0.446 4.925 4.480 -0.001 0.000 0.344 46 M C -0.244 176.221 176.300 0.275 0.000 1.106 46 M CA -0.740 54.664 55.300 0.173 0.000 1.010 46 M CB 0.890 33.555 32.600 0.108 0.000 1.649 46 M HN 0.586 nan 8.290 nan 0.000 0.443 47 I N -0.497 120.239 120.570 0.277 0.000 2.689 47 I HA 1.022 5.192 4.170 -0.001 0.000 0.299 47 I C -0.181 175.887 176.117 -0.081 0.000 1.059 47 I CA -0.794 60.596 61.300 0.149 0.000 1.055 47 I CB 2.380 40.405 38.000 0.043 0.000 1.243 47 I HN 0.637 nan 8.210 nan 0.000 0.425 48 G N 1.797 110.296 108.800 -0.503 0.000 2.569 48 G HA2 0.860 4.819 3.960 -0.001 0.000 0.300 48 G HA3 0.860 4.819 3.960 -0.001 0.000 0.300 48 G C -0.799 173.748 174.900 -0.587 0.000 1.269 48 G CA -0.581 43.787 45.100 -1.220 0.000 0.959 48 G HN 1.182 nan 8.290 nan 0.000 0.478 49 G N -0.851 107.653 108.800 -0.494 0.000 2.435 49 G HA2 0.409 4.368 3.960 -0.001 0.000 0.296 49 G HA3 0.409 4.368 3.960 -0.001 0.000 0.296 49 G C -1.064 173.725 174.900 -0.184 0.000 1.240 49 G CA -0.842 44.107 45.100 -0.251 0.000 0.872 49 G HN 0.590 nan 8.290 nan 0.000 0.480 50 I N 1.953 122.456 120.570 -0.112 0.000 2.821 50 I HA 0.280 4.449 4.170 -0.001 0.000 0.294 50 I C 1.776 177.853 176.117 -0.068 0.000 1.210 50 I CA 2.177 63.433 61.300 -0.073 0.000 1.430 50 I CB -0.080 37.889 38.000 -0.051 0.000 1.356 50 I HN 1.795 nan 8.210 nan 0.000 0.563 51 G N 3.897 112.670 108.800 -0.045 0.000 2.213 51 G HA2 0.007 3.967 3.960 -0.001 0.000 0.236 51 G HA3 0.007 3.967 3.960 -0.001 0.000 0.236 51 G C 0.674 175.568 174.900 -0.010 0.000 0.991 51 G CA 0.115 45.201 45.100 -0.023 0.000 0.629 51 G HN 1.693 nan 8.290 nan 0.000 0.517 52 G N -1.080 107.690 108.800 -0.050 0.000 2.418 52 G HA2 0.312 4.271 3.960 -0.001 0.000 0.206 52 G HA3 0.312 4.271 3.960 -0.001 0.000 0.206 52 G C -0.379 174.458 174.900 -0.106 0.000 1.202 52 G CA -0.071 45.039 45.100 0.017 0.000 1.061 52 G HN 1.169 nan 8.290 nan 0.000 0.563 53 F N 0.898 120.850 119.950 0.002 0.000 2.523 53 F HA 0.822 5.348 4.527 -0.001 0.000 0.329 53 F C 0.928 176.730 175.800 0.003 0.000 1.061 53 F CA -0.322 57.680 58.000 0.003 0.000 0.967 53 F CB 1.877 40.880 39.000 0.005 0.000 1.218 53 F HN 0.649 nan 8.300 nan 0.000 0.480 54 I N -0.724 119.961 120.570 0.192 0.000 2.730 54 I HA 0.550 4.719 4.170 -0.001 0.000 0.298 54 I C -1.124 175.064 176.117 0.117 0.000 1.089 54 I CA -1.149 60.219 61.300 0.113 0.000 1.041 54 I CB 2.158 40.189 38.000 0.051 0.000 1.235 54 I HN 0.441 nan 8.210 nan 0.000 0.423 55 K N 4.273 124.720 120.400 0.077 0.000 2.234 55 K HA 0.644 4.963 4.320 -0.001 0.000 0.282 55 K C -0.739 175.880 176.600 0.031 0.000 1.039 55 K CA -0.552 55.772 56.287 0.061 0.000 0.928 55 K CB 1.335 33.863 32.500 0.047 0.000 1.039 55 K HN 0.674 nan 8.250 nan 0.000 0.470 56 V N 0.809 120.743 119.914 0.033 0.000 3.141 56 V HA 0.627 4.746 4.120 -0.001 0.000 0.312 56 V C -0.908 175.176 176.094 -0.018 0.000 1.157 56 V CA -1.270 61.030 62.300 -0.000 0.000 1.041 56 V CB 1.790 33.626 31.823 0.023 0.000 1.071 56 V HN 0.758 nan 8.190 nan 0.000 0.441 57 R N 1.481 121.925 120.500 -0.093 0.000 2.346 57 R HA 0.498 4.837 4.340 -0.001 0.000 0.311 57 R C -0.672 175.609 176.300 -0.032 0.000 0.983 57 R CA -0.459 55.549 56.100 -0.153 0.000 0.880 57 R CB 1.812 31.728 30.300 -0.641 0.000 1.100 57 R HN 0.896 nan 8.270 nan 0.000 0.453 58 Q N 3.264 123.078 119.800 0.025 0.000 2.278 58 Q HA 0.222 4.561 4.340 -0.001 0.000 0.257 58 Q C -1.473 174.516 176.000 -0.018 0.000 0.928 58 Q CA -0.460 55.377 55.803 0.057 0.000 0.932 58 Q CB 0.808 29.589 28.738 0.071 0.000 1.221 58 Q HN 0.522 nan 8.270 nan 0.000 0.434 59 Y N 2.307 122.677 120.300 0.118 0.000 2.352 59 Y HA 0.330 4.879 4.550 -0.001 0.000 0.339 59 Y C -0.266 175.680 175.900 0.077 0.000 0.992 59 Y CA -0.780 57.390 58.100 0.117 0.000 1.100 59 Y CB 1.618 40.133 38.460 0.092 0.000 1.192 59 Y HN 0.613 nan 8.280 nan 0.000 0.458 60 D N 1.771 122.297 120.400 0.212 0.000 2.326 60 D HA 0.224 4.864 4.640 -0.001 0.000 0.251 60 D C -0.404 175.967 176.300 0.119 0.000 1.023 60 D CA -0.392 53.688 54.000 0.133 0.000 0.966 60 D CB 1.273 42.124 40.800 0.085 0.000 1.156 60 D HN 0.592 nan 8.370 nan 0.000 0.494 61 Q N -0.348 119.501 119.800 0.083 0.000 2.468 61 Q HA -0.157 4.182 4.340 -0.001 0.000 0.289 61 Q C -0.494 175.541 176.000 0.059 0.000 1.299 61 Q CA 0.351 56.191 55.803 0.062 0.000 0.838 61 Q CB -0.972 27.799 28.738 0.056 0.000 1.195 61 Q HN 0.363 nan 8.270 nan 0.000 0.456 62 I N 1.240 121.846 120.570 0.059 0.000 2.365 62 I HA 0.228 4.398 4.170 -0.001 0.000 0.291 62 I C 0.369 176.499 176.117 0.022 0.000 1.004 62 I CA -0.753 60.568 61.300 0.035 0.000 1.311 62 I CB 0.924 38.940 38.000 0.027 0.000 1.401 62 I HN 0.170 nan 8.210 nan 0.000 0.491 63 L N 8.315 129.545 121.223 0.012 0.000 2.305 63 L HA 0.550 4.890 4.340 -0.001 0.000 0.281 63 L C -0.562 176.310 176.870 0.004 0.000 1.085 63 L CA 0.229 55.075 54.840 0.011 0.000 0.813 63 L CB 0.924 42.988 42.059 0.009 0.000 1.157 63 L HN 0.536 nan 8.230 nan 0.000 0.436 64 I N 3.185 123.761 120.570 0.010 0.000 2.865 64 I HA 0.435 4.605 4.170 -0.001 0.000 0.302 64 I C -0.964 175.164 176.117 0.019 0.000 1.140 64 I CA -0.474 60.831 61.300 0.008 0.000 1.021 64 I CB 2.081 40.086 38.000 0.007 0.000 1.233 64 I HN 0.654 nan 8.210 nan 0.000 0.427 65 E N 6.338 126.550 120.200 0.020 0.000 2.171 65 E HA 0.544 4.893 4.350 -0.001 0.000 0.271 65 E C -1.344 175.280 176.600 0.039 0.000 0.916 65 E CA -0.567 55.854 56.400 0.035 0.000 0.774 65 E CB 2.411 32.127 29.700 0.027 0.000 1.128 65 E HN 0.377 nan 8.360 nan 0.000 0.403 66 I N 2.419 123.027 120.570 0.063 0.000 2.411 66 I HA 0.156 4.325 4.170 -0.001 0.000 0.284 66 I C -0.200 175.969 176.117 0.087 0.000 1.012 66 I CA -0.741 60.587 61.300 0.046 0.000 1.119 66 I CB 1.309 39.316 38.000 0.012 0.000 1.261 66 I HN 0.731 nan 8.210 nan 0.000 0.448 67 C N 4.979 124.323 119.300 0.074 0.000 4.165 67 C HA -0.170 4.290 4.460 -0.001 0.000 0.299 67 C C 1.656 176.756 174.990 0.184 0.000 1.445 67 C CA 0.626 59.710 59.018 0.110 0.000 2.029 67 C CB -2.622 25.180 27.740 0.103 0.000 1.288 67 C HN 1.326 nan 8.230 nan 0.000 0.752 68 G N -0.985 107.884 108.800 0.116 0.000 2.155 68 G HA2 -0.268 3.691 3.960 -0.001 0.000 0.257 68 G HA3 -0.268 3.691 3.960 -0.001 0.000 0.257 68 G C -0.318 174.597 174.900 0.025 0.000 0.983 68 G CA 0.825 45.960 45.100 0.060 0.000 0.676 68 G HN 0.920 nan 8.290 nan 0.000 0.528 69 H N 0.627 119.698 119.070 0.002 0.000 2.519 69 H HA 0.507 5.062 4.556 -0.001 0.000 0.316 69 H C 0.652 175.981 175.328 0.002 0.000 1.065 69 H CA -0.388 55.661 56.048 0.002 0.000 1.264 69 H CB 0.893 30.657 29.762 0.003 0.000 1.413 69 H HN 0.218 nan 8.280 nan 0.000 0.465 70 K N 1.962 122.413 120.400 0.085 0.000 2.326 70 K HA 0.595 4.914 4.320 -0.001 0.000 0.275 70 K C -0.421 176.217 176.600 0.063 0.000 1.018 70 K CA -0.290 56.030 56.287 0.055 0.000 0.962 70 K CB 0.903 33.419 32.500 0.026 0.000 0.953 70 K HN 0.675 nan 8.250 nan 0.000 0.475 71 A N 3.138 125.985 122.820 0.045 0.000 2.517 71 A HA 0.556 4.875 4.320 -0.001 0.000 0.297 71 A C -1.462 176.140 177.584 0.029 0.000 1.050 71 A CA -0.748 51.312 52.037 0.038 0.000 0.694 71 A CB 1.072 20.093 19.000 0.035 0.000 1.277 71 A HN 0.759 nan 8.150 nan 0.000 0.400 72 I N 1.521 122.108 120.570 0.027 0.000 2.569 72 I HA 0.840 5.009 4.170 -0.001 0.000 0.296 72 I C 0.283 176.417 176.117 0.029 0.000 1.028 72 I CA 0.355 61.672 61.300 0.027 0.000 1.082 72 I CB 2.087 40.103 38.000 0.026 0.000 1.264 72 I HN 1.210 nan 8.210 nan 0.000 0.429 73 G N 3.571 112.392 108.800 0.035 0.000 2.325 73 G HA2 0.193 4.153 3.960 -0.001 0.000 0.295 73 G HA3 0.193 4.153 3.960 -0.001 0.000 0.295 73 G C -1.330 173.602 174.900 0.053 0.000 1.274 73 G CA -0.617 44.506 45.100 0.039 0.000 0.857 73 G HN 0.477 nan 8.290 nan 0.000 0.499 74 T N 0.160 114.748 114.554 0.057 0.000 2.869 74 T HA 0.549 4.898 4.350 -0.001 0.000 0.295 74 T C -0.287 174.461 174.700 0.079 0.000 0.987 74 T CA 0.006 62.154 62.100 0.080 0.000 1.109 74 T CB 1.339 70.250 68.868 0.071 0.000 0.932 74 T HN 0.619 nan 8.240 nan 0.000 0.518 75 V N 4.850 124.832 119.914 0.113 0.000 2.588 75 V HA 0.454 4.573 4.120 -0.001 0.000 0.304 75 V C -0.337 175.848 176.094 0.152 0.000 1.042 75 V CA -0.875 61.483 62.300 0.096 0.000 0.877 75 V CB 1.746 33.605 31.823 0.058 0.000 0.996 75 V HN 0.700 nan 8.190 nan 0.000 0.425 76 L N 4.847 126.132 121.223 0.104 0.000 2.322 76 L HA 0.751 5.091 4.340 -0.001 0.000 0.279 76 L C -0.699 176.222 176.870 0.084 0.000 1.036 76 L CA -0.843 54.061 54.840 0.107 0.000 0.807 76 L CB 1.873 43.971 42.059 0.066 0.000 1.226 76 L HN 0.319 nan 8.230 nan 0.000 0.433 77 V N 1.391 121.357 119.914 0.088 0.000 2.588 77 V HA 0.948 5.067 4.120 -0.001 0.000 0.304 77 V C 0.260 176.347 176.094 -0.011 0.000 1.042 77 V CA -0.201 62.121 62.300 0.036 0.000 0.877 77 V CB 1.499 33.358 31.823 0.060 0.000 0.996 77 V HN 1.036 nan 8.190 nan 0.000 0.425 78 G N 4.861 113.649 108.800 -0.020 0.000 2.335 78 G HA2 0.396 4.356 3.960 -0.001 0.000 0.291 78 G HA3 0.396 4.356 3.960 -0.001 0.000 0.291 78 G C -3.117 171.771 174.900 -0.020 0.000 1.261 78 G CA -0.384 44.698 45.100 -0.029 0.000 0.871 78 G HN 0.408 nan 8.290 nan 0.000 0.491 79 P HA 0.210 nan 4.420 nan 0.000 0.218 79 P C 0.212 177.507 177.300 -0.008 0.000 1.793 79 P CA 0.236 63.329 63.100 -0.011 0.000 0.941 79 P CB -0.057 31.639 31.700 -0.006 0.000 1.919 80 T N 2.055 116.603 114.554 -0.010 0.000 2.907 80 T HA 0.228 4.577 4.350 -0.001 0.000 0.298 80 T C -0.847 173.845 174.700 -0.012 0.000 1.017 80 T CA -1.637 60.455 62.100 -0.012 0.000 1.118 80 T CB 0.492 69.353 68.868 -0.012 0.000 0.948 80 T HN 0.079 nan 8.240 nan 0.000 0.531 81 P HA 0.088 nan 4.420 nan 0.000 0.221 81 P C 0.226 177.519 177.300 -0.012 0.000 1.150 81 P CA 0.506 63.599 63.100 -0.012 0.000 0.800 81 P CB 0.210 31.902 31.700 -0.012 0.000 0.787 82 V N -0.158 119.748 119.914 -0.013 0.000 3.012 82 V HA 0.351 4.471 4.120 -0.001 0.000 0.307 82 V C -1.333 174.754 176.094 -0.013 0.000 1.166 82 V CA -1.146 61.147 62.300 -0.012 0.000 0.974 82 V CB 2.197 34.013 31.823 -0.012 0.000 1.040 82 V HN -0.171 nan 8.190 nan 0.000 0.428 83 N N 4.531 123.224 118.700 -0.012 0.000 2.468 83 N HA 0.386 5.125 4.740 -0.001 0.000 0.265 83 N C -0.722 174.781 175.510 -0.011 0.000 1.199 83 N CA 0.476 53.519 53.050 -0.012 0.000 0.928 83 N CB 0.795 39.275 38.487 -0.012 0.000 1.059 83 N HN 0.580 nan 8.380 nan 0.000 0.467 84 I N 2.955 123.519 120.570 -0.010 0.000 2.465 84 I HA 0.287 4.456 4.170 -0.001 0.000 0.291 84 I C -0.340 175.772 176.117 -0.008 0.000 1.014 84 I CA -0.721 60.572 61.300 -0.011 0.000 1.093 84 I CB 1.769 39.761 38.000 -0.013 0.000 1.267 84 I HN 0.178 nan 8.210 nan 0.000 0.431 85 I N 5.353 125.917 120.570 -0.009 0.000 2.312 85 I HA 0.425 4.595 4.170 -0.001 0.000 0.290 85 I C 0.754 176.866 176.117 -0.009 0.000 1.008 85 I CA -0.036 61.259 61.300 -0.008 0.000 1.226 85 I CB 0.531 38.524 38.000 -0.011 0.000 1.371 85 I HN 0.626 nan 8.210 nan 0.000 0.468 86 G N 5.708 114.505 108.800 -0.005 0.000 2.753 86 G HA2 0.431 4.390 3.960 -0.001 0.000 0.285 86 G HA3 0.431 4.390 3.960 -0.001 0.000 0.285 86 G C 0.860 175.758 174.900 -0.004 0.000 1.344 86 G CA -0.538 44.558 45.100 -0.006 0.000 1.050 86 G HN 0.545 nan 8.290 nan 0.000 0.532 87 R N 0.163 120.661 120.500 -0.003 0.000 2.105 87 R HA -0.153 4.186 4.340 -0.001 0.000 0.239 87 R C 2.417 178.718 176.300 0.003 0.000 1.135 87 R CA 1.584 57.683 56.100 -0.002 0.000 0.967 87 R CB -0.239 30.061 30.300 0.000 0.000 0.861 87 R HN 0.699 nan 8.270 nan 0.000 0.442 88 N N 1.362 120.066 118.700 0.007 0.000 2.205 88 N HA -0.201 4.538 4.740 -0.001 0.000 0.186 88 N C 1.541 177.059 175.510 0.012 0.000 1.015 88 N CA 1.563 54.620 53.050 0.013 0.000 0.862 88 N CB -0.295 38.203 38.487 0.019 0.000 0.986 88 N HN 0.313 nan 8.380 nan 0.000 0.429 89 L N -0.244 120.984 121.223 0.008 0.000 2.357 89 L HA 0.209 4.548 4.340 -0.001 0.000 0.211 89 L C 2.461 179.328 176.870 -0.004 0.000 1.075 89 L CA 0.007 54.850 54.840 0.006 0.000 0.830 89 L CB -0.211 41.852 42.059 0.007 0.000 0.996 89 L HN -0.018 nan 8.230 nan 0.000 0.467 90 L N 0.330 121.547 121.223 -0.011 0.000 2.081 90 L HA -0.214 4.125 4.340 -0.001 0.000 0.212 90 L C 2.805 179.663 176.870 -0.020 0.000 1.080 90 L CA 2.016 56.843 54.840 -0.023 0.000 0.754 90 L CB -1.130 40.916 42.059 -0.022 0.000 0.893 90 L HN 0.461 nan 8.230 nan 0.000 0.433 91 T N -3.914 110.635 114.554 -0.008 0.000 2.867 91 T HA -0.166 4.184 4.350 -0.001 0.000 0.268 91 T C 1.832 176.532 174.700 0.000 0.000 1.057 91 T CA 0.653 62.750 62.100 -0.004 0.000 1.136 91 T CB -0.186 68.683 68.868 0.003 0.000 0.874 91 T HN 0.237 nan 8.240 nan 0.000 0.466 92 Q N 1.333 121.136 119.800 0.005 0.000 2.224 92 Q HA 0.120 4.459 4.340 -0.001 0.000 0.203 92 Q C 2.408 178.423 176.000 0.024 0.000 0.970 92 Q CA 1.038 56.851 55.803 0.017 0.000 0.865 92 Q CB -0.431 28.320 28.738 0.022 0.000 0.922 92 Q HN 0.893 nan 8.270 nan 0.000 0.445 93 I N -4.048 116.520 120.570 -0.003 0.000 3.793 93 I HA 0.349 4.518 4.170 -0.001 0.000 0.315 93 I C 0.793 176.880 176.117 -0.050 0.000 1.275 93 I CA 0.612 61.893 61.300 -0.031 0.000 1.214 93 I CB -0.083 37.821 38.000 -0.160 0.000 1.018 93 I HN 0.117 nan 8.210 nan 0.000 0.439 94 G N 1.585 110.372 108.800 -0.022 0.000 2.182 94 G HA2 -0.297 3.662 3.960 -0.001 0.000 0.248 94 G HA3 -0.297 3.662 3.960 -0.001 0.000 0.248 94 G C 0.182 175.061 174.900 -0.035 0.000 1.042 94 G CA 0.074 45.165 45.100 -0.015 0.000 0.775 94 G HN 0.601 nan 8.290 nan 0.000 0.501 95 C N 1.936 121.207 119.300 -0.049 0.000 2.585 95 C HA 0.806 5.266 4.460 -0.001 0.000 0.406 95 C C 1.174 176.150 174.990 -0.024 0.000 1.312 95 C CA 0.778 59.768 59.018 -0.048 0.000 1.924 95 C CB -0.376 27.329 27.740 -0.059 0.000 2.578 95 C HN 1.069 nan 8.230 nan 0.000 0.580 96 T N 4.627 119.171 114.554 -0.017 0.000 2.906 96 T HA 0.614 4.963 4.350 -0.001 0.000 0.295 96 T C -0.801 173.905 174.700 0.009 0.000 1.075 96 T CA -0.811 61.287 62.100 -0.003 0.000 1.005 96 T CB 1.022 69.888 68.868 -0.004 0.000 1.136 96 T HN 0.605 nan 8.240 nan 0.000 0.498 97 L N 1.779 123.022 121.223 0.032 0.000 2.307 97 L HA 0.584 4.923 4.340 -0.001 0.000 0.282 97 L C -0.341 176.590 176.870 0.102 0.000 1.051 97 L CA -0.743 54.141 54.840 0.073 0.000 0.804 97 L CB 1.045 43.170 42.059 0.110 0.000 1.197 97 L HN 0.738 nan 8.230 nan 0.000 0.431 98 N N 2.670 121.448 118.700 0.131 0.000 2.260 98 N HA 0.738 5.477 4.740 -0.001 0.000 0.293 98 N C -1.252 174.390 175.510 0.221 0.000 1.058 98 N CA -0.479 52.624 53.050 0.088 0.000 0.824 98 N CB 2.134 40.636 38.487 0.025 0.000 1.551 98 N HN 0.410 nan 8.380 nan 0.000 0.475 99 F N 0.000 119.927 119.950 -0.038 0.000 2.286 99 F HA 0.000 4.527 4.527 -0.001 0.000 0.279 99 F CA 0.000 57.975 58.000 -0.041 0.000 1.383 99 F CB 0.000 38.970 39.000 -0.051 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574