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 1wbk_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWQRPL 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 0.000 177.306 177.300 0.010 0.000 1.155 1 P CA 0.000 63.114 63.100 0.023 0.000 0.800 1 P CB 0.000 31.716 31.700 0.026 0.000 0.726 2 Q N 0.616 120.426 119.800 0.017 0.000 2.331 2 Q HA 0.667 5.009 4.340 0.003 0.000 0.267 2 Q C -1.076 174.935 176.000 0.018 0.000 1.006 2 Q CA -0.677 55.135 55.803 0.015 0.000 0.818 2 Q CB 1.169 29.920 28.738 0.022 0.000 1.276 2 Q HN 0.373 nan 8.270 nan 0.000 0.450 3 I N 3.611 124.185 120.570 0.007 0.000 2.362 3 I HA 0.286 4.458 4.170 0.003 0.000 0.289 3 I C 0.432 176.545 176.117 -0.006 0.000 0.994 3 I CA -0.732 60.573 61.300 0.008 0.000 1.158 3 I CB 1.815 39.812 38.000 -0.005 0.000 1.315 3 I HN 0.655 nan 8.210 nan 0.000 0.451 4 T N 3.653 118.217 114.554 0.016 0.000 2.849 4 T HA 0.472 4.824 4.350 0.003 0.000 0.284 4 T C 0.456 175.096 174.700 -0.101 0.000 1.004 4 T CA -0.656 61.418 62.100 -0.044 0.000 1.021 4 T CB 1.373 70.300 68.868 0.097 0.000 1.013 4 T HN 0.476 nan 8.240 nan 0.000 0.527 5 L N 0.227 121.279 121.223 -0.285 0.000 2.872 5 L HA 0.311 4.653 4.340 0.003 0.000 0.245 5 L C 1.119 177.864 176.870 -0.210 0.000 1.211 5 L CA -0.575 54.130 54.840 -0.226 0.000 1.013 5 L CB -0.338 41.578 42.059 -0.239 0.000 1.326 5 L HN 0.778 nan 8.230 nan 0.000 0.525 6 W N 0.616 121.909 121.300 -0.010 0.000 2.363 6 W HA -0.104 4.558 4.660 0.003 0.000 0.296 6 W C 1.115 177.627 176.519 -0.011 0.000 1.212 6 W CA 0.208 57.546 57.345 -0.010 0.000 1.260 6 W CB 0.012 29.468 29.460 -0.007 0.000 1.131 6 W HN 0.199 nan 8.180 nan 0.000 0.530 7 Q N -1.010 118.904 119.800 0.190 0.000 2.445 7 Q HA 0.378 4.720 4.340 0.003 0.000 0.281 7 Q C -0.266 175.762 176.000 0.047 0.000 1.101 7 Q CA -0.958 54.908 55.803 0.105 0.000 0.833 7 Q CB 1.009 29.806 28.738 0.098 0.000 1.416 7 Q HN -0.132 nan 8.270 nan 0.000 0.451 8 R N 2.039 122.557 120.500 0.028 0.000 2.570 8 R HA 0.099 4.441 4.340 0.003 0.000 0.277 8 R C -1.894 174.410 176.300 0.007 0.000 1.039 8 R CA -0.957 55.147 56.100 0.007 0.000 1.065 8 R CB -0.068 30.235 30.300 0.004 0.000 0.964 8 R HN 0.382 nan 8.270 nan 0.000 0.428 9 P HA 0.069 nan 4.420 nan 0.000 0.244 9 P C -0.745 176.551 177.300 -0.006 0.000 1.769 9 P CA 0.183 63.280 63.100 -0.006 0.000 1.102 9 P CB 0.131 31.819 31.700 -0.019 0.000 1.937 10 L N 3.273 124.497 121.223 0.001 0.000 2.312 10 L HA 0.519 4.861 4.340 0.003 0.000 0.281 10 L C 0.871 177.742 176.870 0.001 0.000 1.070 10 L CA -0.799 54.041 54.840 -0.000 0.000 0.805 10 L CB 1.552 43.613 42.059 0.003 0.000 1.174 10 L HN 0.133 nan 8.230 nan 0.000 0.434 11 V N -0.871 119.042 119.914 -0.001 0.000 3.130 11 V HA 0.611 4.733 4.120 0.003 0.000 0.310 11 V C -0.226 175.870 176.094 0.002 0.000 1.158 11 V CA -0.676 61.624 62.300 0.001 0.000 1.029 11 V CB 1.923 33.744 31.823 -0.004 0.000 1.057 11 V HN 0.633 nan 8.190 nan 0.000 0.436 12 T N 3.870 118.428 114.554 0.007 0.000 2.806 12 T HA 0.726 5.078 4.350 0.003 0.000 0.290 12 T C -0.060 174.646 174.700 0.009 0.000 0.966 12 T CA 0.029 62.133 62.100 0.007 0.000 1.060 12 T CB 0.609 69.483 68.868 0.010 0.000 0.927 12 T HN 0.950 nan 8.240 nan 0.000 0.485 13 I N -0.277 120.295 120.570 0.004 0.000 2.846 13 I HA 0.764 4.936 4.170 0.003 0.000 0.307 13 I C -0.690 175.429 176.117 0.002 0.000 1.053 13 I CA -1.271 60.032 61.300 0.005 0.000 1.050 13 I CB 2.264 40.263 38.000 -0.000 0.000 1.239 13 I HN 0.369 nan 8.210 nan 0.000 0.439 14 K N 5.345 125.747 120.400 0.004 0.000 2.413 14 K HA 0.682 5.004 4.320 0.003 0.000 0.257 14 K C -1.898 174.698 176.600 -0.006 0.000 0.946 14 K CA -0.655 55.631 56.287 -0.001 0.000 0.823 14 K CB 2.070 34.572 32.500 0.003 0.000 1.109 14 K HN 0.849 nan 8.250 nan 0.000 0.427 15 I N 2.772 123.333 120.570 -0.016 0.000 2.607 15 I HA 0.360 4.532 4.170 0.003 0.000 0.290 15 I C 0.320 176.417 176.117 -0.034 0.000 1.129 15 I CA 0.082 61.366 61.300 -0.025 0.000 1.042 15 I CB 1.760 39.739 38.000 -0.034 0.000 1.242 15 I HN 0.892 nan 8.210 nan 0.000 0.421 16 G N 4.579 113.359 108.800 -0.034 0.000 2.225 16 G HA2 -0.152 3.810 3.960 0.003 0.000 0.267 16 G HA3 -0.152 3.810 3.960 0.003 0.000 0.267 16 G C 1.043 175.928 174.900 -0.026 0.000 1.024 16 G CA 0.464 45.542 45.100 -0.037 0.000 0.784 16 G HN 2.122 nan 8.290 nan 0.000 0.507 17 G N -2.072 106.717 108.800 -0.018 0.000 2.162 17 G HA2 -0.236 3.726 3.960 0.003 0.000 0.260 17 G HA3 -0.236 3.726 3.960 0.003 0.000 0.260 17 G C 0.184 175.076 174.900 -0.014 0.000 0.976 17 G CA 1.190 46.282 45.100 -0.013 0.000 0.655 17 G HN 1.218 nan 8.290 nan 0.000 0.533 18 Q N -0.720 119.069 119.800 -0.018 0.000 2.309 18 Q HA 0.729 5.071 4.340 0.003 0.000 0.264 18 Q C -0.038 175.953 176.000 -0.014 0.000 1.008 18 Q CA -0.783 55.009 55.803 -0.017 0.000 0.853 18 Q CB 2.025 30.748 28.738 -0.024 0.000 1.314 18 Q HN 0.296 nan 8.270 nan 0.000 0.448 19 L N 2.437 123.653 121.223 -0.011 0.000 2.282 19 L HA 0.511 4.852 4.340 0.003 0.000 0.288 19 L C -0.311 176.553 176.870 -0.009 0.000 1.033 19 L CA -0.271 54.564 54.840 -0.008 0.000 0.807 19 L CB 0.858 42.915 42.059 -0.004 0.000 1.209 19 L HN 0.458 nan 8.230 nan 0.000 0.423 20 K N 2.226 122.621 120.400 -0.009 0.000 2.480 20 K HA 0.435 4.757 4.320 0.003 0.000 0.258 20 K C -1.189 175.407 176.600 -0.007 0.000 0.990 20 K CA -0.881 55.400 56.287 -0.010 0.000 0.857 20 K CB 2.811 35.301 32.500 -0.016 0.000 1.384 20 K HN 0.420 nan 8.250 nan 0.000 0.446 21 E N 0.861 121.057 120.200 -0.007 0.000 2.175 21 E HA 0.566 4.918 4.350 0.003 0.000 0.278 21 E C -1.591 175.004 176.600 -0.007 0.000 0.969 21 E CA -0.592 55.805 56.400 -0.005 0.000 0.796 21 E CB 1.415 31.113 29.700 -0.004 0.000 1.104 21 E HN 0.619 nan 8.360 nan 0.000 0.395 22 A N 3.895 126.710 122.820 -0.007 0.000 2.539 22 A HA 0.515 4.837 4.320 0.003 0.000 0.296 22 A C -1.751 175.827 177.584 -0.010 0.000 1.073 22 A CA -0.771 51.261 52.037 -0.009 0.000 0.700 22 A CB 1.335 20.328 19.000 -0.010 0.000 1.296 22 A HN 0.570 nan 8.150 nan 0.000 0.405 23 L N 1.527 122.742 121.223 -0.012 0.000 2.275 23 L HA 0.535 4.877 4.340 0.003 0.000 0.288 23 L C -0.687 176.172 176.870 -0.018 0.000 1.046 23 L CA -0.255 54.577 54.840 -0.014 0.000 0.805 23 L CB 0.771 42.821 42.059 -0.015 0.000 1.193 23 L HN 0.591 nan 8.230 nan 0.000 0.426 24 L N 5.034 126.245 121.223 -0.020 0.000 2.407 24 L HA 0.252 4.594 4.340 0.003 0.000 0.282 24 L C -0.455 176.400 176.870 -0.026 0.000 1.110 24 L CA -0.016 54.810 54.840 -0.024 0.000 0.863 24 L CB 0.220 42.262 42.059 -0.028 0.000 1.207 24 L HN 0.588 nan 8.230 nan 0.000 0.454 25 D N 2.018 122.403 120.400 -0.024 0.000 2.446 25 D HA 0.096 4.738 4.640 0.003 0.000 0.251 25 D C 1.228 177.513 176.300 -0.025 0.000 1.137 25 D CA -0.378 53.607 54.000 -0.026 0.000 0.890 25 D CB 1.447 42.231 40.800 -0.025 0.000 1.071 25 D HN 0.568 nan 8.370 nan 0.000 0.528 26 T N -0.254 114.284 114.554 -0.027 0.000 3.051 26 T HA 0.003 4.355 4.350 0.003 0.000 0.269 26 T C 1.679 176.365 174.700 -0.024 0.000 1.127 26 T CA 0.730 62.816 62.100 -0.023 0.000 1.107 26 T CB 0.066 68.920 68.868 -0.022 0.000 0.898 26 T HN 0.292 nan 8.240 nan 0.000 0.517 27 G N 0.610 109.392 108.800 -0.029 0.000 2.880 27 G HA2 0.483 4.445 3.960 0.003 0.000 0.209 27 G HA3 0.483 4.445 3.960 0.003 0.000 0.209 27 G C 0.495 175.377 174.900 -0.031 0.000 1.157 27 G CA 0.041 45.122 45.100 -0.032 0.000 0.779 27 G HN 0.813 nan 8.290 nan 0.000 0.539 28 A N 0.546 123.350 122.820 -0.026 0.000 2.274 28 A HA 0.516 4.837 4.320 0.003 0.000 0.309 28 A C 0.750 178.325 177.584 -0.015 0.000 1.226 28 A CA -0.469 51.554 52.037 -0.024 0.000 0.853 28 A CB 0.777 19.764 19.000 -0.022 0.000 1.146 28 A HN 0.067 nan 8.150 nan 0.000 0.518 29 D N 1.048 121.440 120.400 -0.012 0.000 2.117 29 D HA -0.051 4.591 4.640 0.003 0.000 0.198 29 D C 0.051 176.354 176.300 0.004 0.000 0.982 29 D CA 1.495 55.493 54.000 -0.002 0.000 0.828 29 D CB 0.285 41.086 40.800 0.002 0.000 0.967 29 D HN 0.615 nan 8.370 nan 0.000 0.464 30 D N -0.516 119.888 120.400 0.005 0.000 2.497 30 D HA 0.255 4.897 4.640 0.003 0.000 0.243 30 D C -0.386 175.920 176.300 0.010 0.000 1.039 30 D CA -0.319 53.689 54.000 0.013 0.000 1.052 30 D CB 1.805 42.620 40.800 0.024 0.000 1.344 30 D HN -0.243 nan 8.370 nan 0.000 0.553 31 T N 0.451 115.015 114.554 0.016 0.000 2.806 31 T HA 0.405 4.757 4.350 0.003 0.000 0.290 31 T C -0.423 174.287 174.700 0.016 0.000 0.966 31 T CA -0.386 61.721 62.100 0.011 0.000 1.060 31 T CB 1.077 69.952 68.868 0.013 0.000 0.927 31 T HN 0.102 nan 8.240 nan 0.000 0.485 32 V N 6.009 125.927 119.914 0.006 0.000 2.623 32 V HA 0.666 4.788 4.120 0.003 0.000 0.304 32 V C -1.424 174.667 176.094 -0.004 0.000 1.054 32 V CA -0.766 61.538 62.300 0.006 0.000 0.882 32 V CB 1.228 33.052 31.823 0.003 0.000 1.002 32 V HN 0.771 nan 8.190 nan 0.000 0.424 33 L N 5.552 126.770 121.223 -0.008 0.000 2.341 33 L HA 0.641 4.983 4.340 0.003 0.000 0.267 33 L C 0.274 177.129 176.870 -0.024 0.000 1.009 33 L CA -0.871 53.957 54.840 -0.020 0.000 0.819 33 L CB 2.098 44.139 42.059 -0.031 0.000 1.323 33 L HN 0.770 nan 8.230 nan 0.000 0.425 34 E N 0.836 121.020 120.200 -0.027 0.000 2.425 34 E HA 0.063 4.415 4.350 0.003 0.000 0.258 34 E C -0.691 175.885 176.600 -0.039 0.000 1.151 34 E CA -0.811 55.572 56.400 -0.029 0.000 0.958 34 E CB 0.463 30.148 29.700 -0.025 0.000 0.968 34 E HN 0.302 nan 8.360 nan 0.000 0.451 35 E N 1.373 121.549 120.200 -0.041 0.000 2.900 35 E HA -0.098 4.253 4.350 0.003 0.000 0.259 35 E C 0.059 176.625 176.600 -0.057 0.000 0.918 35 E CA 1.059 57.428 56.400 -0.053 0.000 0.960 35 E CB -0.072 29.600 29.700 -0.047 0.000 0.908 35 E HN 0.557 nan 8.360 nan 0.000 0.511 36 M N -0.436 119.119 119.600 -0.076 0.000 2.895 36 M HA 0.333 4.815 4.480 0.003 0.000 0.271 36 M C -0.897 175.337 176.300 -0.109 0.000 1.174 36 M CA -0.867 54.383 55.300 -0.082 0.000 0.816 36 M CB 1.867 34.415 32.600 -0.087 0.000 1.647 36 M HN 0.091 nan 8.290 nan 0.000 0.506 37 S N 1.132 116.773 115.700 -0.100 0.000 2.480 37 S HA 0.827 5.299 4.470 0.003 0.000 0.286 37 S C -1.109 173.390 174.600 -0.168 0.000 1.180 37 S CA -0.635 57.504 58.200 -0.102 0.000 1.075 37 S CB 0.435 63.608 63.200 -0.044 0.000 0.996 37 S HN 0.595 nan 8.310 nan 0.000 0.487 38 L N 5.617 126.679 121.223 -0.267 0.000 2.388 38 L HA 0.624 4.966 4.340 0.003 0.000 0.264 38 L C -2.021 174.778 176.870 -0.119 0.000 0.998 38 L CA -2.130 52.490 54.840 -0.366 0.000 0.817 38 L CB 2.369 43.873 42.059 -0.925 0.000 1.338 38 L HN 0.539 nan 8.230 nan 0.000 0.414 39 P HA 0.438 nan 4.420 nan 0.000 0.276 39 P C -0.101 177.335 177.300 0.225 0.000 1.244 39 P CA 0.192 63.353 63.100 0.101 0.000 0.801 39 P CB 1.485 33.216 31.700 0.052 0.000 1.006 40 G N 0.309 109.243 108.800 0.222 0.000 2.710 40 G HA2 -0.128 3.833 3.960 0.003 0.000 0.668 40 G HA3 -0.128 3.833 3.960 0.003 0.000 0.668 40 G C -0.864 174.191 174.900 0.258 0.000 1.320 40 G CA -0.648 44.584 45.100 0.221 0.000 0.860 40 G HN 0.841 nan 8.290 nan 0.000 0.538 41 R N -0.242 120.325 120.500 0.111 0.000 2.528 41 R HA 0.657 4.999 4.340 0.003 0.000 0.271 41 R C 0.392 176.623 176.300 -0.116 0.000 1.056 41 R CA -0.450 55.623 56.100 -0.045 0.000 1.117 41 R CB 0.544 30.762 30.300 -0.136 0.000 1.085 41 R HN 0.862 nan 8.270 nan 0.000 0.530 42 W N 1.418 122.521 121.300 -0.329 0.000 2.992 42 W HA 0.540 5.201 4.660 0.003 0.000 0.342 42 W C -1.528 174.826 176.519 -0.276 0.000 1.176 42 W CA -1.136 55.886 57.345 -0.538 0.000 1.118 42 W CB 0.658 29.509 29.460 -1.015 0.000 1.457 42 W HN 0.354 nan 8.180 nan 0.000 0.573 43 K N 2.024 122.474 120.400 0.084 0.000 2.378 43 K HA 0.411 4.733 4.320 0.003 0.000 0.252 43 K C -2.529 174.230 176.600 0.264 0.000 0.931 43 K CA -1.754 54.560 56.287 0.045 0.000 0.794 43 K CB 2.791 35.284 32.500 -0.011 0.000 1.181 43 K HN 0.030 nan 8.250 nan 0.000 0.425 44 P HA 0.122 nan 4.420 nan 0.000 0.275 44 P C -1.235 176.144 177.300 0.133 0.000 1.227 44 P CA -0.210 63.045 63.100 0.258 0.000 0.781 44 P CB 1.058 32.897 31.700 0.232 0.000 0.906 45 K N 2.120 122.588 120.400 0.113 0.000 2.556 45 K HA 0.590 4.912 4.320 0.003 0.000 0.274 45 K C -1.565 175.092 176.600 0.094 0.000 0.966 45 K CA -0.970 55.371 56.287 0.089 0.000 0.865 45 K CB 1.833 34.383 32.500 0.085 0.000 1.444 45 K HN 0.279 nan 8.250 nan 0.000 0.433 46 M N 4.665 124.331 119.600 0.109 0.000 2.243 46 M HA 0.487 4.969 4.480 0.003 0.000 0.324 46 M C -1.135 175.323 176.300 0.264 0.000 1.031 46 M CA -0.747 54.655 55.300 0.169 0.000 0.949 46 M CB 1.239 33.908 32.600 0.115 0.000 1.615 46 M HN 0.505 nan 8.290 nan 0.000 0.430 47 I N 1.108 121.828 120.570 0.250 0.000 2.569 47 I HA 1.013 5.185 4.170 0.003 0.000 0.296 47 I C -0.203 175.861 176.117 -0.088 0.000 1.028 47 I CA -0.835 60.547 61.300 0.136 0.000 1.082 47 I CB 2.085 40.106 38.000 0.036 0.000 1.264 47 I HN 0.693 nan 8.210 nan 0.000 0.429 48 G N 2.627 111.104 108.800 -0.538 0.000 2.452 48 G HA2 0.760 4.722 3.960 0.003 0.000 0.324 48 G HA3 0.760 4.722 3.960 0.003 0.000 0.324 48 G C -0.626 173.921 174.900 -0.588 0.000 1.214 48 G CA -0.546 43.805 45.100 -1.249 0.000 0.947 48 G HN 1.091 nan 8.290 nan 0.000 0.478 49 G N -0.099 108.437 108.800 -0.440 0.000 2.976 49 G HA2 0.480 4.442 3.960 0.003 0.000 0.276 49 G HA3 0.480 4.442 3.960 0.003 0.000 0.276 49 G C -1.098 173.692 174.900 -0.183 0.000 1.207 49 G CA -0.830 44.127 45.100 -0.239 0.000 0.803 49 G HN 0.597 nan 8.290 nan 0.000 0.572 50 I N 1.521 122.023 120.570 -0.113 0.000 2.533 50 I HA 0.403 4.575 4.170 0.003 0.000 0.284 50 I C 1.425 177.502 176.117 -0.067 0.000 1.109 50 I CA 2.033 63.287 61.300 -0.077 0.000 1.412 50 I CB 0.867 38.835 38.000 -0.054 0.000 1.396 50 I HN 1.218 nan 8.210 nan 0.000 0.543 51 G N 3.253 112.025 108.800 -0.048 0.000 2.279 51 G HA2 0.103 4.065 3.960 0.003 0.000 0.223 51 G HA3 0.103 4.065 3.960 0.003 0.000 0.223 51 G C 0.555 175.450 174.900 -0.009 0.000 1.015 51 G CA -0.255 44.831 45.100 -0.025 0.000 0.621 51 G HN 1.613 nan 8.290 nan 0.000 0.506 52 G N -1.190 107.580 108.800 -0.050 0.000 2.280 52 G HA2 0.448 4.410 3.960 0.003 0.000 0.277 52 G HA3 0.448 4.410 3.960 0.003 0.000 0.277 52 G C -0.699 174.146 174.900 -0.091 0.000 1.288 52 G CA -0.142 44.967 45.100 0.015 0.000 1.075 52 G HN 1.037 nan 8.290 nan 0.000 0.480 53 F N 0.741 120.692 119.950 0.002 0.000 2.440 53 F HA 0.831 5.358 4.527 -0.000 0.000 0.328 53 F C 1.038 176.839 175.800 0.003 0.000 1.070 53 F CA -0.414 57.588 58.000 0.003 0.000 1.011 53 F CB 1.734 40.737 39.000 0.005 0.000 1.226 53 F HN 0.625 nan 8.300 nan 0.000 0.491 54 I N -0.944 119.738 120.570 0.186 0.000 2.865 54 I HA 0.549 4.721 4.170 0.003 0.000 0.302 54 I C -1.171 175.010 176.117 0.108 0.000 1.140 54 I CA -1.175 60.189 61.300 0.106 0.000 1.021 54 I CB 2.249 40.277 38.000 0.046 0.000 1.233 54 I HN 0.444 nan 8.210 nan 0.000 0.427 55 K N 4.069 124.512 120.400 0.071 0.000 2.201 55 K HA 0.692 5.014 4.320 0.003 0.000 0.278 55 K C -0.834 175.784 176.600 0.031 0.000 1.027 55 K CA -0.573 55.749 56.287 0.059 0.000 0.909 55 K CB 1.518 34.046 32.500 0.046 0.000 1.062 55 K HN 0.687 nan 8.250 nan 0.000 0.465 56 V N 0.672 120.607 119.914 0.035 0.000 3.141 56 V HA 0.633 4.755 4.120 0.003 0.000 0.312 56 V C -0.979 175.114 176.094 -0.003 0.000 1.157 56 V CA -1.270 61.034 62.300 0.007 0.000 1.041 56 V CB 1.820 33.661 31.823 0.030 0.000 1.071 56 V HN 0.767 nan 8.190 nan 0.000 0.441 57 R N 1.398 121.865 120.500 -0.056 0.000 2.338 57 R HA 0.474 4.816 4.340 0.003 0.000 0.317 57 R C -0.690 175.635 176.300 0.042 0.000 0.968 57 R CA -0.458 55.583 56.100 -0.099 0.000 0.849 57 R CB 1.831 31.804 30.300 -0.545 0.000 1.128 57 R HN 0.888 nan 8.270 nan 0.000 0.448 58 Q N 3.487 123.330 119.800 0.072 0.000 2.303 58 Q HA 0.202 4.544 4.340 0.003 0.000 0.257 58 Q C -1.429 174.570 176.000 -0.001 0.000 0.941 58 Q CA -0.348 55.506 55.803 0.084 0.000 0.931 58 Q CB 0.727 29.513 28.738 0.080 0.000 1.215 58 Q HN 0.505 nan 8.270 nan 0.000 0.437 59 Y N 2.154 122.523 120.300 0.114 0.000 2.377 59 Y HA 0.358 4.910 4.550 0.003 0.000 0.339 59 Y C -0.088 175.856 175.900 0.074 0.000 1.011 59 Y CA -0.686 57.481 58.100 0.112 0.000 1.093 59 Y CB 1.680 40.193 38.460 0.089 0.000 1.201 59 Y HN 0.592 nan 8.280 nan 0.000 0.455 60 D N 1.149 121.668 120.400 0.198 0.000 2.392 60 D HA 0.215 4.857 4.640 0.003 0.000 0.246 60 D C -0.422 175.947 176.300 0.115 0.000 1.013 60 D CA -0.568 53.507 54.000 0.125 0.000 0.993 60 D CB 1.531 42.378 40.800 0.078 0.000 1.219 60 D HN 0.453 nan 8.370 nan 0.000 0.538 61 Q N -0.177 119.670 119.800 0.079 0.000 2.453 61 Q HA -0.148 4.194 4.340 0.003 0.000 0.294 61 Q C -0.958 175.080 176.000 0.063 0.000 1.295 61 Q CA 0.479 56.319 55.803 0.063 0.000 0.853 61 Q CB -0.971 27.801 28.738 0.057 0.000 1.193 61 Q HN 0.330 nan 8.270 nan 0.000 0.461 62 I N 0.703 121.311 120.570 0.064 0.000 2.385 62 I HA 0.284 4.456 4.170 0.003 0.000 0.294 62 I C 0.445 176.578 176.117 0.027 0.000 0.988 62 I CA -0.967 60.359 61.300 0.044 0.000 1.265 62 I CB 0.999 39.022 38.000 0.038 0.000 1.388 62 I HN 0.198 nan 8.210 nan 0.000 0.480 63 L N 8.254 129.487 121.223 0.017 0.000 2.312 63 L HA 0.584 4.926 4.340 0.003 0.000 0.281 63 L C -0.585 176.290 176.870 0.008 0.000 1.070 63 L CA 0.277 55.126 54.840 0.014 0.000 0.805 63 L CB 0.600 42.667 42.059 0.013 0.000 1.174 63 L HN 0.397 nan 8.230 nan 0.000 0.434 64 I N 3.886 124.464 120.570 0.013 0.000 2.722 64 I HA 0.362 4.534 4.170 0.003 0.000 0.295 64 I C -0.804 175.326 176.117 0.022 0.000 1.161 64 I CA -0.665 60.641 61.300 0.011 0.000 1.032 64 I CB 2.315 40.320 38.000 0.008 0.000 1.244 64 I HN 0.561 nan 8.210 nan 0.000 0.421 65 E N 6.077 126.290 120.200 0.022 0.000 2.133 65 E HA 0.555 4.907 4.350 0.003 0.000 0.274 65 E C -1.117 175.509 176.600 0.043 0.000 0.930 65 E CA -0.487 55.935 56.400 0.038 0.000 0.770 65 E CB 2.323 32.041 29.700 0.029 0.000 1.104 65 E HN 0.380 nan 8.360 nan 0.000 0.403 66 I N 2.615 123.225 120.570 0.066 0.000 2.390 66 I HA 0.155 4.326 4.170 0.003 0.000 0.283 66 I C -0.097 176.080 176.117 0.099 0.000 1.016 66 I CA -0.758 60.571 61.300 0.049 0.000 1.151 66 I CB 1.187 39.192 38.000 0.008 0.000 1.293 66 I HN 0.729 nan 8.210 nan 0.000 0.458 67 C N 4.989 124.343 119.300 0.089 0.000 4.365 67 C HA -0.160 4.301 4.460 0.003 0.000 0.299 67 C C 1.609 176.751 174.990 0.253 0.000 1.409 67 C CA 0.635 59.733 59.018 0.134 0.000 2.007 67 C CB -2.491 25.302 27.740 0.089 0.000 1.264 67 C HN 1.304 nan 8.230 nan 0.000 0.777 68 G N -1.444 107.449 108.800 0.155 0.000 2.199 68 G HA2 -0.232 3.729 3.960 0.003 0.000 0.254 68 G HA3 -0.232 3.729 3.960 0.003 0.000 0.254 68 G C -0.341 174.556 174.900 -0.005 0.000 0.982 68 G CA 0.605 45.739 45.100 0.057 0.000 0.632 68 G HN 0.886 nan 8.290 nan 0.000 0.529 69 H N 1.171 120.242 119.070 0.002 0.000 2.517 69 H HA 0.585 5.143 4.556 0.003 0.000 0.317 69 H C 0.460 175.789 175.328 0.002 0.000 1.080 69 H CA -0.263 55.787 56.048 0.003 0.000 1.301 69 H CB 0.939 30.703 29.762 0.003 0.000 1.425 69 H HN 0.236 nan 8.280 nan 0.000 0.471 70 K N 1.990 122.442 120.400 0.088 0.000 2.249 70 K HA 0.679 5.000 4.320 0.003 0.000 0.280 70 K C -0.468 176.169 176.600 0.061 0.000 1.033 70 K CA -0.543 55.778 56.287 0.056 0.000 0.946 70 K CB 1.172 33.688 32.500 0.027 0.000 1.005 70 K HN 0.687 nan 8.250 nan 0.000 0.469 71 A N 3.114 125.961 122.820 0.045 0.000 2.520 71 A HA 0.617 4.939 4.320 0.003 0.000 0.298 71 A C -1.363 176.239 177.584 0.029 0.000 1.051 71 A CA -0.785 51.275 52.037 0.038 0.000 0.690 71 A CB 0.810 19.831 19.000 0.035 0.000 1.281 71 A HN 0.542 nan 8.150 nan 0.000 0.402 72 I N 1.081 121.667 120.570 0.028 0.000 2.474 72 I HA 0.817 4.989 4.170 0.003 0.000 0.294 72 I C 0.711 176.846 176.117 0.030 0.000 1.005 72 I CA 0.376 61.693 61.300 0.028 0.000 1.113 72 I CB 2.127 40.144 38.000 0.027 0.000 1.289 72 I HN 1.112 nan 8.210 nan 0.000 0.436 73 G N 2.510 111.331 108.800 0.035 0.000 2.342 73 G HA2 0.360 4.322 3.960 0.003 0.000 0.297 73 G HA3 0.360 4.322 3.960 0.003 0.000 0.297 73 G C -1.341 173.590 174.900 0.052 0.000 1.313 73 G CA -0.705 44.418 45.100 0.039 0.000 0.830 73 G HN 0.396 nan 8.290 nan 0.000 0.506 74 T N 0.167 114.754 114.554 0.055 0.000 2.884 74 T HA 0.509 4.860 4.350 0.003 0.000 0.298 74 T C -0.162 174.583 174.700 0.076 0.000 0.998 74 T CA 0.080 62.225 62.100 0.075 0.000 1.124 74 T CB 1.252 70.160 68.868 0.067 0.000 0.931 74 T HN 0.613 nan 8.240 nan 0.000 0.531 75 V N 4.951 124.930 119.914 0.110 0.000 2.577 75 V HA 0.445 4.567 4.120 0.003 0.000 0.303 75 V C -0.339 175.843 176.094 0.146 0.000 1.042 75 V CA -0.870 61.486 62.300 0.093 0.000 0.872 75 V CB 1.707 33.563 31.823 0.054 0.000 0.998 75 V HN 0.699 nan 8.190 nan 0.000 0.423 76 L N 4.965 126.247 121.223 0.099 0.000 2.309 76 L HA 0.739 5.081 4.340 0.003 0.000 0.282 76 L C -0.688 176.227 176.870 0.075 0.000 1.036 76 L CA -0.864 54.039 54.840 0.106 0.000 0.806 76 L CB 1.902 44.001 42.059 0.066 0.000 1.220 76 L HN 0.321 nan 8.230 nan 0.000 0.429 77 V N 1.674 121.638 119.914 0.082 0.000 2.487 77 V HA 0.940 5.062 4.120 0.003 0.000 0.298 77 V C 0.299 176.384 176.094 -0.014 0.000 1.028 77 V CA -0.239 62.074 62.300 0.022 0.000 0.860 77 V CB 1.406 33.241 31.823 0.021 0.000 0.991 77 V HN 1.009 nan 8.190 nan 0.000 0.427 78 G N 4.701 113.487 108.800 -0.023 0.000 2.428 78 G HA2 0.455 4.417 3.960 0.003 0.000 0.304 78 G HA3 0.455 4.417 3.960 0.003 0.000 0.304 78 G C -3.078 171.809 174.900 -0.023 0.000 1.303 78 G CA -0.553 44.529 45.100 -0.029 0.000 0.825 78 G HN 0.395 nan 8.290 nan 0.000 0.484 79 P HA 0.146 nan 4.420 nan 0.000 0.237 79 P C 0.213 177.506 177.300 -0.011 0.000 1.701 79 P CA 0.454 63.545 63.100 -0.013 0.000 0.955 79 P CB -0.323 31.372 31.700 -0.008 0.000 1.937 80 T N 2.153 116.699 114.554 -0.014 0.000 2.856 80 T HA 0.267 4.618 4.350 0.003 0.000 0.292 80 T C -0.905 173.786 174.700 -0.015 0.000 0.980 80 T CA -1.927 60.164 62.100 -0.015 0.000 1.091 80 T CB 0.740 69.599 68.868 -0.015 0.000 0.936 80 T HN 0.095 nan 8.240 nan 0.000 0.503 81 P HA 0.092 nan 4.420 nan 0.000 0.223 81 P C 0.234 177.525 177.300 -0.014 0.000 1.151 81 P CA 0.451 63.543 63.100 -0.014 0.000 0.787 81 P CB 0.308 32.000 31.700 -0.013 0.000 0.788 82 V N -0.083 119.822 119.914 -0.015 0.000 3.087 82 V HA 0.354 4.476 4.120 0.003 0.000 0.306 82 V C -1.318 174.766 176.094 -0.015 0.000 1.187 82 V CA -1.127 61.165 62.300 -0.014 0.000 0.999 82 V CB 2.285 34.099 31.823 -0.014 0.000 1.049 82 V HN -0.152 nan 8.190 nan 0.000 0.431 83 N N 4.450 123.141 118.700 -0.015 0.000 2.513 83 N HA 0.467 5.209 4.740 0.003 0.000 0.268 83 N C -0.790 174.711 175.510 -0.014 0.000 1.180 83 N CA 0.282 53.323 53.050 -0.015 0.000 0.948 83 N CB 1.115 39.593 38.487 -0.015 0.000 1.083 83 N HN 0.577 nan 8.380 nan 0.000 0.455 84 I N 2.826 123.387 120.570 -0.014 0.000 2.466 84 I HA 0.288 4.460 4.170 0.003 0.000 0.289 84 I C -0.396 175.714 176.117 -0.011 0.000 1.026 84 I CA -0.731 60.560 61.300 -0.014 0.000 1.078 84 I CB 1.846 39.837 38.000 -0.016 0.000 1.249 84 I HN 0.155 nan 8.210 nan 0.000 0.429 85 I N 5.380 125.943 120.570 -0.012 0.000 2.297 85 I HA 0.365 4.537 4.170 0.003 0.000 0.291 85 I C 0.852 176.962 176.117 -0.012 0.000 1.033 85 I CA 0.062 61.356 61.300 -0.010 0.000 1.253 85 I CB 0.656 38.648 38.000 -0.013 0.000 1.396 85 I HN 0.627 nan 8.210 nan 0.000 0.476 86 G N 5.815 114.611 108.800 -0.007 0.000 2.537 86 G HA2 0.368 4.330 3.960 0.003 0.000 0.297 86 G HA3 0.368 4.330 3.960 0.003 0.000 0.297 86 G C 0.929 175.826 174.900 -0.006 0.000 1.310 86 G CA -0.508 44.588 45.100 -0.007 0.000 1.027 86 G HN 0.567 nan 8.290 nan 0.000 0.505 87 R N 0.160 120.657 120.500 -0.005 0.000 2.127 87 R HA -0.150 4.192 4.340 0.003 0.000 0.238 87 R C 2.396 178.697 176.300 0.002 0.000 1.134 87 R CA 1.532 57.630 56.100 -0.003 0.000 0.975 87 R CB -0.230 30.069 30.300 -0.002 0.000 0.865 87 R HN 0.715 nan 8.270 nan 0.000 0.447 88 N N 1.235 119.938 118.700 0.006 0.000 2.272 88 N HA -0.192 4.550 4.740 0.003 0.000 0.185 88 N C 1.514 177.031 175.510 0.011 0.000 1.014 88 N CA 1.459 54.516 53.050 0.012 0.000 0.870 88 N CB -0.192 38.306 38.487 0.018 0.000 0.975 88 N HN 0.311 nan 8.380 nan 0.000 0.433 89 L N -0.269 120.959 121.223 0.007 0.000 2.425 89 L HA 0.221 4.563 4.340 0.003 0.000 0.215 89 L C 2.416 179.284 176.870 -0.003 0.000 1.065 89 L CA -0.012 54.832 54.840 0.006 0.000 0.842 89 L CB -0.115 41.948 42.059 0.007 0.000 1.033 89 L HN -0.016 nan 8.230 nan 0.000 0.474 90 L N 0.246 121.463 121.223 -0.009 0.000 2.083 90 L HA -0.190 4.152 4.340 0.003 0.000 0.209 90 L C 2.836 179.696 176.870 -0.017 0.000 1.083 90 L CA 1.970 56.798 54.840 -0.020 0.000 0.752 90 L CB -1.011 41.036 42.059 -0.020 0.000 0.899 90 L HN 0.449 nan 8.230 nan 0.000 0.433 91 T N -3.572 110.978 114.554 -0.006 0.000 2.788 91 T HA -0.210 4.142 4.350 0.003 0.000 0.268 91 T C 1.837 176.539 174.700 0.003 0.000 1.044 91 T CA 0.818 62.917 62.100 -0.002 0.000 1.139 91 T CB -0.253 68.617 68.868 0.004 0.000 0.867 91 T HN 0.230 nan 8.240 nan 0.000 0.454 92 Q N 1.436 121.241 119.800 0.007 0.000 2.226 92 Q HA 0.070 4.412 4.340 0.003 0.000 0.204 92 Q C 2.383 178.397 176.000 0.024 0.000 0.975 92 Q CA 1.167 56.980 55.803 0.017 0.000 0.866 92 Q CB -0.527 28.224 28.738 0.021 0.000 0.915 92 Q HN 0.919 nan 8.270 nan 0.000 0.440 93 I N -4.363 116.209 120.570 0.003 0.000 3.875 93 I HA 0.381 4.552 4.170 0.003 0.000 0.329 93 I C 0.759 176.860 176.117 -0.027 0.000 1.295 93 I CA 0.481 61.775 61.300 -0.010 0.000 1.129 93 I CB -0.084 37.851 38.000 -0.108 0.000 1.008 93 I HN 0.102 nan 8.210 nan 0.000 0.413 94 G N 1.703 110.496 108.800 -0.011 0.000 2.198 94 G HA2 -0.300 3.662 3.960 0.003 0.000 0.257 94 G HA3 -0.300 3.662 3.960 0.003 0.000 0.257 94 G C 0.166 175.050 174.900 -0.027 0.000 1.042 94 G CA 0.099 45.194 45.100 -0.009 0.000 0.791 94 G HN 0.604 nan 8.290 nan 0.000 0.502 95 C N 1.847 121.124 119.300 -0.038 0.000 2.585 95 C HA 0.823 5.285 4.460 0.003 0.000 0.406 95 C C 1.164 176.142 174.990 -0.020 0.000 1.312 95 C CA 0.790 59.784 59.018 -0.040 0.000 1.924 95 C CB -0.325 27.385 27.740 -0.049 0.000 2.578 95 C HN 1.142 nan 8.230 nan 0.000 0.580 96 T N 4.410 118.956 114.554 -0.013 0.000 2.883 96 T HA 0.634 4.985 4.350 0.003 0.000 0.296 96 T C -1.048 173.659 174.700 0.012 0.000 1.117 96 T CA -0.881 61.219 62.100 0.000 0.000 1.006 96 T CB 1.236 70.103 68.868 -0.001 0.000 1.191 96 T HN 0.435 nan 8.240 nan 0.000 0.508 97 L N 2.219 123.463 121.223 0.035 0.000 2.295 97 L HA 0.642 4.984 4.340 0.003 0.000 0.285 97 L C -0.807 176.130 176.870 0.111 0.000 1.035 97 L CA -0.293 54.593 54.840 0.075 0.000 0.806 97 L CB 0.909 43.027 42.059 0.098 0.000 1.214 97 L HN 0.833 nan 8.230 nan 0.000 0.426 98 N N 4.249 123.032 118.700 0.138 0.000 2.260 98 N HA 0.804 5.546 4.740 0.003 0.000 0.293 98 N C -1.210 174.441 175.510 0.234 0.000 1.058 98 N CA -0.468 52.641 53.050 0.099 0.000 0.824 98 N CB 2.025 40.524 38.487 0.020 0.000 1.551 98 N HN 0.384 nan 8.380 nan 0.000 0.475 99 F N 0.000 119.932 119.950 -0.031 0.000 2.286 99 F HA 0.000 4.529 4.527 0.004 0.000 0.279 99 F CA 0.000 57.981 58.000 -0.032 0.000 1.383 99 F CB 0.000 38.974 39.000 -0.043 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574