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 1b6p_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTIRIGGQLK EALLDTGADD TVIEEMNLPG KWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QIPVEIXGHK AIGTVLVGPT PVNIIGRNLL TQIGXTLNF 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 0.000 177.301 177.300 0.002 0.000 1.155 1 P CA 0.000 63.110 63.100 0.017 0.000 0.800 1 P CB 0.000 31.714 31.700 0.024 0.000 0.726 2 Q N 2.184 121.994 119.800 0.016 0.000 2.368 2 Q HA 0.579 4.934 4.340 0.025 0.000 0.256 2 Q C -1.005 175.010 176.000 0.026 0.000 0.980 2 Q CA -0.487 55.326 55.803 0.017 0.000 0.887 2 Q CB 0.587 29.341 28.738 0.025 0.000 1.221 2 Q HN 0.418 nan 8.270 nan 0.000 0.458 3 I N 3.789 124.369 120.570 0.017 0.000 2.359 3 I HA 0.273 4.458 4.170 0.025 0.000 0.294 3 I C 0.553 176.681 176.117 0.019 0.000 0.987 3 I CA -0.693 60.621 61.300 0.022 0.000 1.225 3 I CB 1.712 39.716 38.000 0.006 0.000 1.366 3 I HN 0.630 nan 8.210 nan 0.000 0.466 4 T N 3.611 118.195 114.554 0.050 0.000 2.918 4 T HA 0.505 4.870 4.350 0.025 0.000 0.283 4 T C 0.362 175.019 174.700 -0.072 0.000 1.001 4 T CA -0.745 61.365 62.100 0.018 0.000 1.041 4 T CB 1.374 70.374 68.868 0.219 0.000 1.028 4 T HN 0.462 nan 8.240 nan 0.000 0.511 5 L N 0.467 121.517 121.223 -0.288 0.000 2.848 5 L HA 0.321 4.676 4.340 0.025 0.000 0.240 5 L C 0.944 177.627 176.870 -0.312 0.000 1.232 5 L CA -0.577 54.100 54.840 -0.271 0.000 1.031 5 L CB -0.448 41.448 42.059 -0.272 0.000 1.338 5 L HN 0.766 nan 8.230 nan 0.000 0.509 6 W N 0.954 122.251 121.300 -0.006 0.000 2.425 6 W HA -0.018 4.658 4.660 0.026 0.000 0.277 6 W C 0.991 177.506 176.519 -0.008 0.000 1.231 6 W CA 0.283 57.624 57.345 -0.007 0.000 1.248 6 W CB 0.143 29.601 29.460 -0.004 0.000 1.117 6 W HN 0.016 nan 8.180 nan 0.000 0.568 7 K N 0.016 120.513 120.400 0.161 0.000 2.400 7 K HA 0.443 4.778 4.320 0.025 0.000 0.246 7 K C -0.260 176.361 176.600 0.035 0.000 0.995 7 K CA -1.218 55.124 56.287 0.092 0.000 0.840 7 K CB 1.600 34.156 32.500 0.093 0.000 1.293 7 K HN -0.336 nan 8.250 nan 0.000 0.445 8 R N 2.218 122.730 120.500 0.020 0.000 2.522 8 R HA 0.035 4.390 4.340 0.025 0.000 0.284 8 R C -1.924 174.377 176.300 0.002 0.000 1.032 8 R CA -1.086 55.014 56.100 -0.000 0.000 1.049 8 R CB -0.104 30.195 30.300 -0.001 0.000 0.956 8 R HN 0.328 nan 8.270 nan 0.000 0.422 9 P HA 0.014 nan 4.420 nan 0.000 0.235 9 P C -0.671 176.626 177.300 -0.004 0.000 1.765 9 P CA 0.344 63.439 63.100 -0.007 0.000 1.034 9 P CB 0.032 31.720 31.700 -0.020 0.000 1.984 10 L N 2.639 123.864 121.223 0.003 0.000 2.312 10 L HA 0.469 4.824 4.340 0.025 0.000 0.281 10 L C 0.842 177.716 176.870 0.007 0.000 1.070 10 L CA -0.752 54.089 54.840 0.003 0.000 0.805 10 L CB 1.566 43.628 42.059 0.004 0.000 1.174 10 L HN 0.095 nan 8.230 nan 0.000 0.434 11 V N -0.742 119.175 119.914 0.005 0.000 3.130 11 V HA 0.601 4.736 4.120 0.025 0.000 0.310 11 V C -0.206 175.893 176.094 0.009 0.000 1.158 11 V CA -0.654 61.652 62.300 0.010 0.000 1.029 11 V CB 1.938 33.768 31.823 0.012 0.000 1.057 11 V HN 0.627 nan 8.190 nan 0.000 0.436 12 T N 4.281 118.842 114.554 0.013 0.000 2.806 12 T HA 0.712 5.077 4.350 0.025 0.000 0.290 12 T C -0.027 174.680 174.700 0.012 0.000 0.966 12 T CA 0.077 62.183 62.100 0.010 0.000 1.060 12 T CB 0.567 69.441 68.868 0.009 0.000 0.927 12 T HN 0.973 nan 8.240 nan 0.000 0.485 13 I N 0.048 120.621 120.570 0.006 0.000 2.892 13 I HA 0.765 4.950 4.170 0.025 0.000 0.306 13 I C -0.547 175.569 176.117 -0.001 0.000 1.078 13 I CA -1.438 59.866 61.300 0.006 0.000 1.032 13 I CB 2.314 40.316 38.000 0.002 0.000 1.229 13 I HN 0.353 nan 8.210 nan 0.000 0.435 14 R N 4.378 124.878 120.500 -0.001 0.000 2.439 14 R HA 0.743 5.098 4.340 0.025 0.000 0.310 14 R C -1.734 174.558 176.300 -0.013 0.000 0.955 14 R CA -0.706 55.389 56.100 -0.008 0.000 0.853 14 R CB 1.908 32.205 30.300 -0.006 0.000 1.171 14 R HN 0.881 nan 8.270 nan 0.000 0.449 15 I N 2.510 123.066 120.570 -0.024 0.000 2.607 15 I HA 0.338 4.523 4.170 0.025 0.000 0.290 15 I C 0.386 176.474 176.117 -0.047 0.000 1.129 15 I CA 0.087 61.365 61.300 -0.036 0.000 1.042 15 I CB 1.995 39.968 38.000 -0.046 0.000 1.242 15 I HN 0.868 nan 8.210 nan 0.000 0.421 16 G N 4.556 113.327 108.800 -0.049 0.000 2.225 16 G HA2 -0.160 3.815 3.960 0.025 0.000 0.267 16 G HA3 -0.160 3.815 3.960 0.025 0.000 0.267 16 G C 1.031 175.910 174.900 -0.034 0.000 1.024 16 G CA 0.457 45.526 45.100 -0.052 0.000 0.784 16 G HN 2.103 nan 8.290 nan 0.000 0.507 17 G N -3.690 105.095 108.800 -0.025 0.000 2.148 17 G HA2 0.349 4.324 3.960 0.025 0.000 0.254 17 G HA3 0.349 4.324 3.960 0.025 0.000 0.254 17 G C 0.333 175.222 174.900 -0.018 0.000 0.981 17 G CA 1.691 46.780 45.100 -0.018 0.000 0.670 17 G HN 2.355 nan 8.290 nan 0.000 0.528 18 Q N 0.245 120.031 119.800 -0.023 0.000 2.365 18 Q HA 0.832 5.187 4.340 0.025 0.000 0.269 18 Q C -0.313 175.675 176.000 -0.019 0.000 1.061 18 Q CA -0.863 54.927 55.803 -0.021 0.000 0.816 18 Q CB 1.681 30.402 28.738 -0.027 0.000 1.325 18 Q HN 0.596 nan 8.270 nan 0.000 0.446 19 L N 1.941 123.155 121.223 -0.015 0.000 2.312 19 L HA 0.636 4.991 4.340 0.025 0.000 0.281 19 L C 0.041 176.904 176.870 -0.013 0.000 1.070 19 L CA -0.058 54.776 54.840 -0.011 0.000 0.805 19 L CB 0.906 42.960 42.059 -0.007 0.000 1.174 19 L HN 0.922 nan 8.230 nan 0.000 0.434 20 K N 1.702 122.095 120.400 -0.012 0.000 2.533 20 K HA 0.489 4.824 4.320 0.025 0.000 0.272 20 K C -1.030 175.565 176.600 -0.008 0.000 0.985 20 K CA -0.985 55.294 56.287 -0.013 0.000 0.876 20 K CB 2.327 34.816 32.500 -0.019 0.000 1.452 20 K HN 0.314 nan 8.250 nan 0.000 0.439 21 E N 0.750 120.946 120.200 -0.008 0.000 2.231 21 E HA 0.601 4.966 4.350 0.025 0.000 0.277 21 E C -1.052 175.543 176.600 -0.007 0.000 0.999 21 E CA -0.594 55.803 56.400 -0.005 0.000 0.827 21 E CB 1.933 31.630 29.700 -0.003 0.000 1.101 21 E HN 0.657 nan 8.360 nan 0.000 0.393 22 A N 2.459 125.276 122.820 -0.005 0.000 2.515 22 A HA 0.515 4.850 4.320 0.025 0.000 0.298 22 A C -1.374 176.205 177.584 -0.008 0.000 1.059 22 A CA -0.731 51.301 52.037 -0.008 0.000 0.698 22 A CB 1.155 20.151 19.000 -0.008 0.000 1.289 22 A HN 0.443 nan 8.150 nan 0.000 0.404 23 L N 2.124 123.341 121.223 -0.011 0.000 2.290 23 L HA 0.487 4.842 4.340 0.025 0.000 0.284 23 L C -0.602 176.259 176.870 -0.016 0.000 1.078 23 L CA -0.164 54.668 54.840 -0.013 0.000 0.815 23 L CB 0.576 42.625 42.059 -0.016 0.000 1.162 23 L HN 0.594 nan 8.230 nan 0.000 0.435 24 L N 5.253 126.466 121.223 -0.017 0.000 2.433 24 L HA 0.237 4.592 4.340 0.025 0.000 0.284 24 L C -0.323 176.533 176.870 -0.024 0.000 1.120 24 L CA -0.028 54.800 54.840 -0.020 0.000 0.879 24 L CB 0.097 42.143 42.059 -0.022 0.000 1.232 24 L HN 0.580 nan 8.230 nan 0.000 0.454 25 D N 2.119 122.505 120.400 -0.023 0.000 2.441 25 D HA 0.110 4.765 4.640 0.025 0.000 0.231 25 D C 1.188 177.473 176.300 -0.025 0.000 1.073 25 D CA -0.296 53.688 54.000 -0.027 0.000 0.850 25 D CB 1.626 42.410 40.800 -0.026 0.000 1.062 25 D HN 0.558 nan 8.370 nan 0.000 0.524 26 T N -0.224 114.313 114.554 -0.027 0.000 3.085 26 T HA 0.073 4.438 4.350 0.025 0.000 0.263 26 T C 1.536 176.222 174.700 -0.023 0.000 1.127 26 T CA 0.380 62.467 62.100 -0.022 0.000 1.103 26 T CB 0.195 69.050 68.868 -0.020 0.000 0.921 26 T HN 0.292 nan 8.240 nan 0.000 0.510 27 G N 0.499 109.281 108.800 -0.030 0.000 3.233 27 G HA2 0.555 4.530 3.960 0.025 0.000 0.227 27 G HA3 0.555 4.530 3.960 0.025 0.000 0.227 27 G C 0.276 175.157 174.900 -0.032 0.000 1.175 27 G CA -0.041 45.040 45.100 -0.032 0.000 0.781 27 G HN 0.781 nan 8.290 nan 0.000 0.542 28 A N 0.189 122.992 122.820 -0.028 0.000 2.304 28 A HA 0.566 4.901 4.320 0.025 0.000 0.314 28 A C 0.484 178.056 177.584 -0.020 0.000 1.187 28 A CA -0.516 51.504 52.037 -0.028 0.000 0.810 28 A CB 1.131 20.114 19.000 -0.028 0.000 1.183 28 A HN 0.020 nan 8.150 nan 0.000 0.487 29 D N 0.838 121.227 120.400 -0.019 0.000 2.149 29 D HA -0.032 4.623 4.640 0.025 0.000 0.201 29 D C 0.048 176.346 176.300 -0.004 0.000 0.972 29 D CA 1.533 55.527 54.000 -0.010 0.000 0.835 29 D CB 0.272 41.067 40.800 -0.008 0.000 0.966 29 D HN 0.642 nan 8.370 nan 0.000 0.476 30 D N -0.549 119.847 120.400 -0.006 0.000 2.392 30 D HA 0.266 4.921 4.640 0.025 0.000 0.246 30 D C -0.322 175.977 176.300 -0.001 0.000 1.013 30 D CA -0.326 53.675 54.000 0.002 0.000 0.993 30 D CB 1.374 42.178 40.800 0.007 0.000 1.219 30 D HN -0.266 nan 8.370 nan 0.000 0.538 31 T N 0.550 115.108 114.554 0.008 0.000 2.749 31 T HA 0.429 4.794 4.350 0.025 0.000 0.287 31 T C -0.180 174.525 174.700 0.008 0.000 0.970 31 T CA -0.526 61.577 62.100 0.005 0.000 0.980 31 T CB 0.824 69.698 68.868 0.010 0.000 0.924 31 T HN 0.054 nan 8.240 nan 0.000 0.456 32 V N 5.509 125.422 119.914 -0.002 0.000 2.407 32 V HA 0.497 4.632 4.120 0.025 0.000 0.291 32 V C -0.383 175.704 176.094 -0.010 0.000 1.018 32 V CA -0.984 61.314 62.300 -0.003 0.000 0.842 32 V CB 1.329 33.145 31.823 -0.012 0.000 0.996 32 V HN 0.710 nan 8.190 nan 0.000 0.426 33 I N 3.608 124.172 120.570 -0.011 0.000 2.525 33 I HA 0.398 4.583 4.170 0.025 0.000 0.301 33 I C 0.728 176.827 176.117 -0.030 0.000 0.992 33 I CA -0.663 60.622 61.300 -0.024 0.000 1.162 33 I CB 2.000 39.978 38.000 -0.037 0.000 1.332 33 I HN 0.880 nan 8.210 nan 0.000 0.458 34 E N 2.666 122.847 120.200 -0.033 0.000 2.436 34 E HA 0.183 4.548 4.350 0.025 0.000 0.262 34 E C 0.107 176.680 176.600 -0.045 0.000 1.063 34 E CA -0.420 55.960 56.400 -0.034 0.000 0.944 34 E CB 0.364 30.046 29.700 -0.030 0.000 0.950 34 E HN 0.645 nan 8.360 nan 0.000 0.444 35 E N 4.339 124.511 120.200 -0.046 0.000 2.694 35 E HA 0.167 4.532 4.350 0.025 0.000 0.250 35 E C 0.225 176.789 176.600 -0.060 0.000 0.963 35 E CA 1.337 57.702 56.400 -0.058 0.000 0.949 35 E CB -0.471 29.197 29.700 -0.053 0.000 0.911 35 E HN 0.529 nan 8.360 nan 0.000 0.500 36 M N 0.044 119.598 119.600 -0.077 0.000 2.732 36 M HA 0.490 4.984 4.480 0.025 0.000 0.272 36 M C -1.487 174.754 176.300 -0.099 0.000 1.203 36 M CA -1.110 54.142 55.300 -0.079 0.000 0.841 36 M CB 1.798 34.347 32.600 -0.085 0.000 1.685 36 M HN 0.192 nan 8.290 nan 0.000 0.492 37 N N 2.203 120.857 118.700 -0.077 0.000 2.411 37 N HA 0.500 5.255 4.740 0.025 0.000 0.259 37 N C -1.526 173.908 175.510 -0.127 0.000 1.103 37 N CA 0.023 53.036 53.050 -0.061 0.000 0.954 37 N CB 1.144 39.621 38.487 -0.018 0.000 1.085 37 N HN 0.556 nan 8.380 nan 0.000 0.485 38 L N 4.306 125.400 121.223 -0.215 0.000 2.356 38 L HA 0.429 4.784 4.340 0.025 0.000 0.277 38 L C -1.926 174.872 176.870 -0.121 0.000 0.996 38 L CA -1.826 52.801 54.840 -0.355 0.000 0.822 38 L CB 2.332 43.814 42.059 -0.961 0.000 1.256 38 L HN 0.242 nan 8.230 nan 0.000 0.413 39 P HA 0.265 nan 4.420 nan 0.000 0.269 39 P C 0.002 177.397 177.300 0.160 0.000 1.209 39 P CA 0.375 63.518 63.100 0.071 0.000 0.776 39 P CB 1.098 32.818 31.700 0.035 0.000 0.876 40 G N -0.844 108.079 108.800 0.205 0.000 2.619 40 G HA2 0.327 4.302 3.960 0.025 0.000 0.686 40 G HA3 0.327 4.302 3.960 0.025 0.000 0.686 40 G C -0.472 174.614 174.900 0.310 0.000 1.256 40 G CA -0.309 44.932 45.100 0.234 0.000 0.826 40 G HN 0.668 nan 8.290 nan 0.000 0.619 41 K N 0.526 121.023 120.400 0.161 0.000 2.219 41 K HA 0.738 5.073 4.320 0.025 0.000 0.258 41 K C 0.484 177.079 176.600 -0.009 0.000 1.008 41 K CA 0.748 57.049 56.287 0.023 0.000 0.928 41 K CB 0.634 33.094 32.500 -0.066 0.000 0.983 41 K HN 1.968 nan 8.250 nan 0.000 0.484 42 W N -2.216 118.922 121.300 -0.270 0.000 3.107 42 W HA 0.710 5.378 4.660 0.013 0.000 0.331 42 W C -0.565 175.793 176.519 -0.269 0.000 1.204 42 W CA -0.807 56.236 57.345 -0.503 0.000 1.184 42 W CB 0.456 29.286 29.460 -1.050 0.000 1.421 42 W HN 0.859 nan 8.180 nan 0.000 0.544 43 K N 1.994 122.452 120.400 0.097 0.000 2.259 43 K HA 0.735 5.070 4.320 0.025 0.000 0.252 43 K C -3.112 173.656 176.600 0.281 0.000 0.936 43 K CA -1.688 54.633 56.287 0.058 0.000 0.810 43 K CB 1.211 33.709 32.500 -0.003 0.000 1.143 43 K HN 0.303 nan 8.250 nan 0.000 0.427 44 P HA 0.334 nan 4.420 nan 0.000 0.271 44 P C -0.863 176.518 177.300 0.136 0.000 1.216 44 P CA -0.231 63.032 63.100 0.271 0.000 0.776 44 P CB 0.754 32.587 31.700 0.223 0.000 0.881 45 K N 2.195 122.661 120.400 0.109 0.000 2.556 45 K HA 0.597 4.932 4.320 0.025 0.000 0.274 45 K C -1.484 175.168 176.600 0.087 0.000 0.966 45 K CA -0.717 55.621 56.287 0.084 0.000 0.865 45 K CB 1.573 34.118 32.500 0.075 0.000 1.444 45 K HN 0.366 nan 8.250 nan 0.000 0.433 46 M N 4.394 124.058 119.600 0.106 0.000 2.321 46 M HA 0.469 4.964 4.480 0.025 0.000 0.315 46 M C -0.707 175.721 176.300 0.213 0.000 1.052 46 M CA -0.916 54.482 55.300 0.164 0.000 0.936 46 M CB 1.622 34.325 32.600 0.172 0.000 1.639 46 M HN 0.536 nan 8.290 nan 0.000 0.433 47 I N -0.508 120.167 120.570 0.174 0.000 2.689 47 I HA 0.986 5.171 4.170 0.025 0.000 0.299 47 I C -0.222 175.770 176.117 -0.208 0.000 1.059 47 I CA -0.792 60.535 61.300 0.046 0.000 1.055 47 I CB 2.124 40.118 38.000 -0.010 0.000 1.243 47 I HN 0.645 nan 8.210 nan 0.000 0.425 48 G N 2.047 110.489 108.800 -0.597 0.000 2.471 48 G HA2 0.809 4.784 3.960 0.025 0.000 0.332 48 G HA3 0.809 4.784 3.960 0.025 0.000 0.332 48 G C -0.587 174.004 174.900 -0.516 0.000 1.176 48 G CA -0.526 43.888 45.100 -1.143 0.000 0.949 48 G HN 1.126 nan 8.290 nan 0.000 0.488 49 G N -1.025 107.523 108.800 -0.420 0.000 2.706 49 G HA2 0.407 4.382 3.960 0.025 0.000 0.307 49 G HA3 0.407 4.382 3.960 0.025 0.000 0.307 49 G C 0.722 175.520 174.900 -0.169 0.000 1.307 49 G CA -0.536 44.431 45.100 -0.222 0.000 0.790 49 G HN 0.390 nan 8.290 nan 0.000 0.503 50 I N 1.029 121.537 120.570 -0.104 0.000 2.087 50 I HA -0.148 4.037 4.170 0.025 0.000 0.240 50 I C 2.681 178.767 176.117 -0.051 0.000 1.054 50 I CA 2.489 63.748 61.300 -0.068 0.000 1.311 50 I CB -1.031 36.940 38.000 -0.049 0.000 1.024 50 I HN 0.590 nan 8.210 nan 0.000 0.402 51 G N -0.473 108.300 108.800 -0.045 0.000 3.181 51 G HA2 0.406 4.381 3.960 0.025 0.000 0.219 51 G HA3 0.406 4.381 3.960 0.025 0.000 0.219 51 G C 0.731 175.629 174.900 -0.003 0.000 1.182 51 G CA 0.653 45.741 45.100 -0.019 0.000 0.791 51 G HN 0.776 nan 8.290 nan 0.000 0.537 52 G N -0.848 107.934 108.800 -0.031 0.000 2.318 52 G HA2 0.077 4.052 3.960 0.025 0.000 0.367 52 G HA3 0.077 4.052 3.960 0.025 0.000 0.367 52 G C -0.911 173.945 174.900 -0.075 0.000 1.260 52 G CA -1.128 43.990 45.100 0.031 0.000 1.055 52 G HN 0.161 nan 8.290 nan 0.000 0.484 53 F N 0.882 120.832 119.950 -0.000 0.000 2.397 53 F HA 0.794 5.327 4.527 0.009 0.000 0.331 53 F C 1.167 176.967 175.800 0.000 0.000 1.090 53 F CA -0.171 57.829 58.000 0.001 0.000 1.065 53 F CB 1.587 40.589 39.000 0.003 0.000 1.184 53 F HN 0.633 nan 8.300 nan 0.000 0.499 54 I N -1.151 119.510 120.570 0.152 0.000 3.042 54 I HA 0.609 4.794 4.170 0.025 0.000 0.310 54 I C -1.406 174.766 176.117 0.092 0.000 1.117 54 I CA -1.291 60.062 61.300 0.089 0.000 1.003 54 I CB 2.412 40.429 38.000 0.030 0.000 1.228 54 I HN 0.365 nan 8.210 nan 0.000 0.443 55 K N 2.985 123.420 120.400 0.059 0.000 2.183 55 K HA 0.668 5.003 4.320 0.025 0.000 0.274 55 K C -0.715 175.894 176.600 0.015 0.000 1.009 55 K CA -0.687 55.629 56.287 0.048 0.000 0.888 55 K CB 2.055 34.580 32.500 0.041 0.000 1.078 55 K HN 0.579 nan 8.250 nan 0.000 0.459 56 V N -0.301 119.622 119.914 0.015 0.000 3.102 56 V HA 0.577 4.712 4.120 0.025 0.000 0.312 56 V C -0.781 175.285 176.094 -0.047 0.000 1.135 56 V CA -1.367 60.920 62.300 -0.021 0.000 1.022 56 V CB 1.917 33.744 31.823 0.006 0.000 1.056 56 V HN 0.666 nan 8.190 nan 0.000 0.436 57 R N 1.567 121.988 120.500 -0.132 0.000 2.294 57 R HA 0.467 4.822 4.340 0.025 0.000 0.319 57 R C -0.569 175.690 176.300 -0.068 0.000 0.984 57 R CA -0.397 55.559 56.100 -0.240 0.000 0.861 57 R CB 1.634 31.508 30.300 -0.711 0.000 1.104 57 R HN 0.879 nan 8.270 nan 0.000 0.451 58 Q N 3.583 123.382 119.800 -0.003 0.000 2.360 58 Q HA 0.179 4.534 4.340 0.025 0.000 0.254 58 Q C -1.416 174.555 176.000 -0.048 0.000 0.975 58 Q CA -0.403 55.417 55.803 0.029 0.000 0.912 58 Q CB 0.645 29.418 28.738 0.057 0.000 1.212 58 Q HN 0.516 nan 8.270 nan 0.000 0.452 59 Y N 2.573 122.937 120.300 0.107 0.000 2.331 59 Y HA 0.305 4.871 4.550 0.027 0.000 0.338 59 Y C -0.066 175.877 175.900 0.071 0.000 0.992 59 Y CA -0.667 57.498 58.100 0.108 0.000 1.121 59 Y CB 1.379 39.887 38.460 0.080 0.000 1.184 59 Y HN 0.566 nan 8.280 nan 0.000 0.469 60 D N 2.043 122.556 120.400 0.189 0.000 2.268 60 D HA 0.121 4.776 4.640 0.025 0.000 0.249 60 D C -0.211 176.156 176.300 0.110 0.000 1.008 60 D CA -0.537 53.535 54.000 0.120 0.000 0.939 60 D CB 1.533 42.379 40.800 0.078 0.000 1.170 60 D HN 0.613 nan 8.370 nan 0.000 0.468 61 Q N 0.280 120.126 119.800 0.078 0.000 2.435 61 Q HA -0.183 4.172 4.340 0.025 0.000 0.312 61 Q C -0.875 175.162 176.000 0.061 0.000 1.333 61 Q CA 0.280 56.120 55.803 0.060 0.000 0.883 61 Q CB -0.608 28.161 28.738 0.051 0.000 1.170 61 Q HN 0.337 nan 8.270 nan 0.000 0.443 62 I N 1.643 122.251 120.570 0.064 0.000 2.342 62 I HA 0.310 4.495 4.170 0.025 0.000 0.291 62 I C -2.005 174.127 176.117 0.025 0.000 1.010 62 I CA -2.272 59.055 61.300 0.044 0.000 1.308 62 I CB 0.799 38.821 38.000 0.036 0.000 1.400 62 I HN 0.046 nan 8.210 nan 0.000 0.488 63 P HA 0.243 nan 4.420 nan 0.000 0.276 63 P C -0.834 176.469 177.300 0.004 0.000 1.235 63 P CA -0.097 63.010 63.100 0.012 0.000 0.772 63 P CB 0.912 32.618 31.700 0.009 0.000 0.871 64 V N 3.065 122.985 119.914 0.010 0.000 2.577 64 V HA 0.312 4.447 4.120 0.025 0.000 0.303 64 V C -0.068 176.036 176.094 0.017 0.000 1.042 64 V CA -0.646 61.658 62.300 0.007 0.000 0.872 64 V CB 2.025 33.852 31.823 0.007 0.000 0.998 64 V HN 0.455 nan 8.190 nan 0.000 0.423 65 E N 4.414 124.623 120.200 0.015 0.000 2.109 65 E HA 0.616 4.981 4.350 0.025 0.000 0.278 65 E C -1.007 175.615 176.600 0.036 0.000 0.954 65 E CA -0.322 56.094 56.400 0.026 0.000 0.779 65 E CB 1.007 30.714 29.700 0.012 0.000 1.093 65 E HN 0.624 nan 8.360 nan 0.000 0.401 69 H N 1.330 120.400 119.070 0.001 0.000 2.467 69 H HA 0.606 5.177 4.556 0.025 0.000 0.326 69 H C 0.205 175.534 175.328 0.001 0.000 1.094 69 H CA 0.125 56.174 56.048 0.002 0.000 1.253 69 H CB 1.658 31.422 29.762 0.002 0.000 1.439 69 H HN 0.355 nan 8.280 nan 0.000 0.479 70 K N 1.413 121.860 120.400 0.079 0.000 2.174 70 K HA 0.712 5.047 4.320 0.025 0.000 0.275 70 K C -0.416 176.217 176.600 0.055 0.000 1.015 70 K CA -0.199 56.118 56.287 0.049 0.000 0.933 70 K CB 1.103 33.616 32.500 0.021 0.000 1.025 70 K HN 0.799 nan 8.250 nan 0.000 0.463 71 A N 1.147 123.991 122.820 0.039 0.000 2.574 71 A HA 0.804 5.139 4.320 0.025 0.000 0.297 71 A C -1.250 176.349 177.584 0.026 0.000 1.062 71 A CA -0.567 51.489 52.037 0.033 0.000 0.686 71 A CB 1.069 20.088 19.000 0.031 0.000 1.285 71 A HN 0.709 nan 8.150 nan 0.000 0.403 72 I N 1.822 122.407 120.570 0.025 0.000 2.497 72 I HA 0.631 4.816 4.170 0.025 0.000 0.284 72 I C 0.455 176.589 176.117 0.030 0.000 1.060 72 I CA -0.107 61.209 61.300 0.026 0.000 1.071 72 I CB 1.999 40.014 38.000 0.025 0.000 1.216 72 I HN 0.971 nan 8.210 nan 0.000 0.442 73 G N 3.257 112.078 108.800 0.034 0.000 2.650 73 G HA2 0.399 4.374 3.960 0.025 0.000 0.310 73 G HA3 0.399 4.374 3.960 0.025 0.000 0.310 73 G C -1.215 173.717 174.900 0.053 0.000 1.270 73 G CA -0.387 44.737 45.100 0.039 0.000 0.810 73 G HN 0.253 nan 8.290 nan 0.000 0.493 74 T N 0.863 115.450 114.554 0.055 0.000 2.794 74 T HA 0.487 4.852 4.350 0.025 0.000 0.296 74 T C 0.187 174.931 174.700 0.073 0.000 0.949 74 T CA 0.064 62.208 62.100 0.074 0.000 1.101 74 T CB 0.877 69.783 68.868 0.063 0.000 0.905 74 T HN 1.381 nan 8.240 nan 0.000 0.516 75 V N 2.822 122.799 119.914 0.106 0.000 2.487 75 V HA 0.664 4.799 4.120 0.025 0.000 0.298 75 V C -0.715 175.463 176.094 0.141 0.000 1.028 75 V CA -1.146 61.207 62.300 0.089 0.000 0.860 75 V CB 1.216 33.069 31.823 0.049 0.000 0.991 75 V HN 0.749 nan 8.190 nan 0.000 0.427 76 L N 5.208 126.486 121.223 0.091 0.000 2.275 76 L HA 0.652 5.007 4.340 0.025 0.000 0.288 76 L C -0.359 176.551 176.870 0.068 0.000 1.046 76 L CA -0.748 54.147 54.840 0.091 0.000 0.805 76 L CB 1.713 43.801 42.059 0.049 0.000 1.193 76 L HN 0.513 nan 8.230 nan 0.000 0.426 77 V N 2.640 122.607 119.914 0.088 0.000 2.394 77 V HA 0.892 5.027 4.120 0.025 0.000 0.282 77 V C 0.518 176.595 176.094 -0.029 0.000 1.031 77 V CA -0.139 62.175 62.300 0.024 0.000 0.881 77 V CB 1.196 33.047 31.823 0.047 0.000 0.982 77 V HN 0.997 nan 8.190 nan 0.000 0.451 78 G N 5.152 113.931 108.800 -0.036 0.000 2.489 78 G HA2 0.474 4.449 3.960 0.025 0.000 0.305 78 G HA3 0.474 4.449 3.960 0.025 0.000 0.305 78 G C -3.169 171.710 174.900 -0.034 0.000 1.311 78 G CA -0.653 44.421 45.100 -0.043 0.000 0.813 78 G HN 0.406 nan 8.290 nan 0.000 0.480 79 P HA 0.199 nan 4.420 nan 0.000 0.249 79 P C -0.229 177.060 177.300 -0.019 0.000 1.737 79 P CA 0.505 63.593 63.100 -0.022 0.000 1.128 79 P CB 0.136 31.826 31.700 -0.015 0.000 1.942 80 T N 2.701 117.242 114.554 -0.021 0.000 2.823 80 T HA 0.393 4.758 4.350 0.025 0.000 0.279 80 T C -1.314 173.374 174.700 -0.020 0.000 0.998 80 T CA -2.376 59.712 62.100 -0.021 0.000 0.994 80 T CB 1.255 70.109 68.868 -0.023 0.000 0.960 80 T HN 0.045 nan 8.240 nan 0.000 0.448 81 P HA 0.071 nan 4.420 nan 0.000 0.222 81 P C 0.247 177.537 177.300 -0.016 0.000 1.147 81 P CA 0.513 63.603 63.100 -0.016 0.000 0.790 81 P CB 0.294 31.985 31.700 -0.016 0.000 0.780 82 V N -0.319 119.584 119.914 -0.018 0.000 3.048 82 V HA 0.308 4.443 4.120 0.025 0.000 0.303 82 V C -1.422 174.661 176.094 -0.019 0.000 1.214 82 V CA -1.103 61.187 62.300 -0.017 0.000 0.984 82 V CB 2.200 34.013 31.823 -0.016 0.000 1.054 82 V HN -0.171 nan 8.190 nan 0.000 0.430 83 N N 4.775 123.465 118.700 -0.018 0.000 2.468 83 N HA 0.399 5.154 4.740 0.025 0.000 0.265 83 N C -0.716 174.784 175.510 -0.017 0.000 1.199 83 N CA 0.454 53.493 53.050 -0.018 0.000 0.928 83 N CB 0.860 39.337 38.487 -0.018 0.000 1.059 83 N HN 0.587 nan 8.380 nan 0.000 0.467 84 I N 3.177 123.737 120.570 -0.017 0.000 2.436 84 I HA 0.287 4.472 4.170 0.025 0.000 0.289 84 I C -0.243 175.866 176.117 -0.013 0.000 1.010 84 I CA -0.692 60.599 61.300 -0.016 0.000 1.098 84 I CB 1.774 39.762 38.000 -0.020 0.000 1.266 84 I HN 0.166 nan 8.210 nan 0.000 0.434 85 I N 5.564 126.127 120.570 -0.012 0.000 2.307 85 I HA 0.348 4.533 4.170 0.025 0.000 0.289 85 I C 0.855 176.965 176.117 -0.011 0.000 1.021 85 I CA 0.054 61.348 61.300 -0.009 0.000 1.224 85 I CB 0.635 38.630 38.000 -0.008 0.000 1.376 85 I HN 0.620 nan 8.210 nan 0.000 0.470 86 G N 5.767 114.562 108.800 -0.008 0.000 2.537 86 G HA2 0.344 4.319 3.960 0.025 0.000 0.297 86 G HA3 0.344 4.319 3.960 0.025 0.000 0.297 86 G C 0.915 175.811 174.900 -0.007 0.000 1.310 86 G CA -0.506 44.588 45.100 -0.009 0.000 1.027 86 G HN 0.581 nan 8.290 nan 0.000 0.505 87 R N 0.167 120.663 120.500 -0.007 0.000 2.159 87 R HA -0.137 4.218 4.340 0.025 0.000 0.237 87 R C 2.365 178.665 176.300 -0.000 0.000 1.131 87 R CA 1.402 57.499 56.100 -0.005 0.000 0.982 87 R CB -0.188 30.109 30.300 -0.004 0.000 0.868 87 R HN 0.707 nan 8.270 nan 0.000 0.453 88 N N 1.272 119.974 118.700 0.004 0.000 2.205 88 N HA -0.195 4.560 4.740 0.025 0.000 0.186 88 N C 1.519 177.035 175.510 0.010 0.000 1.015 88 N CA 1.459 54.515 53.050 0.009 0.000 0.862 88 N CB -0.229 38.267 38.487 0.014 0.000 0.986 88 N HN 0.309 nan 8.380 nan 0.000 0.429 89 L N -0.260 120.967 121.223 0.007 0.000 2.470 89 L HA 0.226 4.581 4.340 0.025 0.000 0.219 89 L C 2.394 179.265 176.870 0.001 0.000 1.071 89 L CA -0.001 54.844 54.840 0.008 0.000 0.850 89 L CB -0.097 41.968 42.059 0.010 0.000 1.040 89 L HN -0.004 nan 8.230 nan 0.000 0.475 90 L N 0.168 121.387 121.223 -0.005 0.000 2.083 90 L HA -0.162 4.193 4.340 0.025 0.000 0.209 90 L C 2.773 179.634 176.870 -0.015 0.000 1.083 90 L CA 1.892 56.722 54.840 -0.016 0.000 0.752 90 L CB -0.873 41.175 42.059 -0.017 0.000 0.899 90 L HN 0.427 nan 8.230 nan 0.000 0.433 91 T N -3.689 110.861 114.554 -0.007 0.000 2.915 91 T HA -0.179 4.186 4.350 0.025 0.000 0.269 91 T C 1.742 176.442 174.700 -0.000 0.000 1.071 91 T CA 0.765 62.863 62.100 -0.004 0.000 1.132 91 T CB -0.184 68.684 68.868 0.000 0.000 0.878 91 T HN 0.371 nan 8.240 nan 0.000 0.479 92 Q N 0.959 120.762 119.800 0.005 0.000 2.167 92 Q HA 0.092 4.447 4.340 0.025 0.000 0.202 92 Q C 2.322 178.333 176.000 0.018 0.000 0.970 92 Q CA 1.350 57.161 55.803 0.014 0.000 0.855 92 Q CB -0.384 28.366 28.738 0.019 0.000 0.911 92 Q HN 0.836 nan 8.270 nan 0.000 0.438 93 I N -3.205 117.367 120.570 0.004 0.000 3.812 93 I HA 0.331 4.516 4.170 0.025 0.000 0.320 93 I C 0.772 176.862 176.117 -0.046 0.000 1.276 93 I CA 0.176 61.471 61.300 -0.009 0.000 1.164 93 I CB -0.420 37.550 38.000 -0.050 0.000 1.009 93 I HN 0.069 nan 8.210 nan 0.000 0.431 97 L N 1.981 123.218 121.223 0.024 0.000 2.295 97 L HA 0.613 4.968 4.340 0.025 0.000 0.285 97 L C -0.109 176.807 176.870 0.077 0.000 1.035 97 L CA -0.850 54.030 54.840 0.066 0.000 0.806 97 L CB 1.109 43.230 42.059 0.104 0.000 1.214 97 L HN 0.653 nan 8.230 nan 0.000 0.426 98 N N 4.128 122.888 118.700 0.100 0.000 2.249 98 N HA 0.678 5.433 4.740 0.025 0.000 0.296 98 N C -1.202 174.405 175.510 0.163 0.000 1.051 98 N CA -0.332 52.739 53.050 0.035 0.000 0.815 98 N CB 2.923 41.407 38.487 -0.005 0.000 1.487 98 N HN 0.411 nan 8.380 nan 0.000 0.475 99 F N 0.000 119.937 119.950 -0.021 0.000 2.286 99 F HA 0.000 4.542 4.527 0.025 0.000 0.279 99 F CA 0.000 57.988 58.000 -0.020 0.000 1.383 99 F CB 0.000 38.981 39.000 -0.032 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574