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 3ggx_1_C 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 0.000 177.300 177.300 -0.000 0.000 1.155 1 P CA 0.000 63.107 63.100 0.011 0.000 0.800 1 P CB 0.000 31.711 31.700 0.019 0.000 0.726 2 Q N 0.642 120.449 119.800 0.011 0.000 2.256 2 Q HA 0.655 4.993 4.340 -0.003 0.000 0.254 2 Q C -0.821 175.185 176.000 0.012 0.000 0.916 2 Q CA -0.432 55.378 55.803 0.012 0.000 0.932 2 Q CB 0.675 29.426 28.738 0.022 0.000 1.207 2 Q HN 0.365 nan 8.270 nan 0.000 0.426 3 I N 4.005 124.577 120.570 0.003 0.000 2.410 3 I HA 0.257 4.425 4.170 -0.003 0.000 0.286 3 I C 0.414 176.529 176.117 -0.003 0.000 1.009 3 I CA -0.700 60.602 61.300 0.003 0.000 1.111 3 I CB 1.821 39.814 38.000 -0.011 0.000 1.262 3 I HN 0.741 nan 8.210 nan 0.000 0.443 4 T N 3.432 117.996 114.554 0.018 0.000 2.771 4 T HA 0.453 4.802 4.350 -0.003 0.000 0.290 4 T C 0.469 175.117 174.700 -0.086 0.000 1.005 4 T CA -0.435 61.653 62.100 -0.020 0.000 0.944 4 T CB 1.238 70.173 68.868 0.113 0.000 1.147 4 T HN 0.504 nan 8.240 nan 0.000 0.534 5 L N -0.737 120.331 121.223 -0.260 0.000 3.229 5 L HA 0.329 4.668 4.340 -0.003 0.000 0.286 5 L C 1.018 177.760 176.870 -0.213 0.000 1.239 5 L CA -0.525 54.188 54.840 -0.211 0.000 1.035 5 L CB 0.030 41.961 42.059 -0.213 0.000 1.408 5 L HN 0.748 nan 8.230 nan 0.000 0.593 6 W N 0.090 121.379 121.300 -0.018 0.000 2.388 6 W HA -0.054 4.604 4.660 -0.003 0.000 0.294 6 W C 1.414 177.923 176.519 -0.016 0.000 1.212 6 W CA -0.055 57.280 57.345 -0.016 0.000 1.271 6 W CB -0.229 29.224 29.460 -0.012 0.000 1.126 6 W HN 0.101 nan 8.180 nan 0.000 0.535 7 Q N 0.452 120.308 119.800 0.093 0.000 2.249 7 Q HA 0.272 4.611 4.340 -0.003 0.000 0.226 7 Q C 0.317 176.320 176.000 0.006 0.000 0.983 7 Q CA -0.425 55.403 55.803 0.041 0.000 0.930 7 Q CB 0.476 29.236 28.738 0.038 0.000 1.193 7 Q HN 0.003 nan 8.270 nan 0.000 0.508 8 R N 2.328 122.828 120.500 -0.001 0.000 2.347 8 R HA 0.200 4.538 4.340 -0.003 0.000 0.304 8 R C -1.980 174.313 176.300 -0.012 0.000 1.072 8 R CA -1.524 54.568 56.100 -0.014 0.000 0.980 8 R CB -0.058 30.235 30.300 -0.012 0.000 0.986 8 R HN 0.412 nan 8.270 nan 0.000 0.448 9 P HA 0.039 nan 4.420 nan 0.000 0.238 9 P C -0.517 176.775 177.300 -0.014 0.000 1.729 9 P CA 0.174 63.263 63.100 -0.017 0.000 1.055 9 P CB -0.001 31.683 31.700 -0.027 0.000 1.980 10 L N 2.279 123.497 121.223 -0.009 0.000 2.331 10 L HA 0.417 4.756 4.340 -0.003 0.000 0.278 10 L C 0.968 177.836 176.870 -0.004 0.000 1.106 10 L CA -0.439 54.397 54.840 -0.007 0.000 0.824 10 L CB 1.217 43.273 42.059 -0.006 0.000 1.142 10 L HN 0.108 nan 8.230 nan 0.000 0.443 11 V N -0.727 119.185 119.914 -0.005 0.000 3.206 11 V HA 0.560 4.679 4.120 -0.003 0.000 0.305 11 V C -0.240 175.855 176.094 0.001 0.000 1.257 11 V CA -0.734 61.565 62.300 -0.001 0.000 1.057 11 V CB 1.986 33.808 31.823 -0.003 0.000 1.075 11 V HN 0.582 nan 8.190 nan 0.000 0.443 12 T N 3.611 118.168 114.554 0.005 0.000 2.832 12 T HA 0.663 5.012 4.350 -0.003 0.000 0.296 12 T C 0.024 174.728 174.700 0.008 0.000 0.968 12 T CA 0.229 62.332 62.100 0.006 0.000 1.107 12 T CB 0.266 69.139 68.868 0.008 0.000 0.916 12 T HN 0.932 nan 8.240 nan 0.000 0.517 13 I N -0.060 120.512 120.570 0.003 0.000 2.797 13 I HA 0.777 4.945 4.170 -0.003 0.000 0.307 13 I C -0.537 175.581 176.117 0.000 0.000 1.033 13 I CA -1.340 59.962 61.300 0.004 0.000 1.071 13 I CB 2.101 40.101 38.000 -0.001 0.000 1.255 13 I HN 0.350 nan 8.210 nan 0.000 0.445 14 K N 4.481 124.882 120.400 0.001 0.000 2.323 14 K HA 0.683 5.002 4.320 -0.003 0.000 0.259 14 K C -1.787 174.807 176.600 -0.010 0.000 0.947 14 K CA -0.650 55.635 56.287 -0.004 0.000 0.819 14 K CB 2.066 34.565 32.500 -0.001 0.000 1.109 14 K HN 0.815 nan 8.250 nan 0.000 0.429 15 I N 3.324 123.883 120.570 -0.019 0.000 2.512 15 I HA 0.348 4.516 4.170 -0.003 0.000 0.287 15 I C 0.188 176.285 176.117 -0.034 0.000 1.069 15 I CA -0.110 61.172 61.300 -0.029 0.000 1.056 15 I CB 1.589 39.565 38.000 -0.040 0.000 1.229 15 I HN 0.896 nan 8.210 nan 0.000 0.429 16 G N 5.223 114.003 108.800 -0.034 0.000 2.396 16 G HA2 -0.087 3.871 3.960 -0.003 0.000 0.288 16 G HA3 -0.087 3.871 3.960 -0.003 0.000 0.288 16 G C 1.030 175.914 174.900 -0.026 0.000 0.926 16 G CA 0.743 45.824 45.100 -0.033 0.000 1.211 16 G HN 1.914 nan 8.290 nan 0.000 0.496 17 G N -1.403 107.386 108.800 -0.019 0.000 2.267 17 G HA2 -0.280 3.678 3.960 -0.003 0.000 0.257 17 G HA3 -0.280 3.678 3.960 -0.003 0.000 0.257 17 G C 0.396 175.287 174.900 -0.016 0.000 0.998 17 G CA 1.064 46.154 45.100 -0.016 0.000 0.620 17 G HN 1.175 nan 8.290 nan 0.000 0.529 18 Q N 0.167 119.955 119.800 -0.020 0.000 2.245 18 Q HA 0.726 5.065 4.340 -0.003 0.000 0.256 18 Q C 0.320 176.310 176.000 -0.017 0.000 0.942 18 Q CA -0.632 55.159 55.803 -0.019 0.000 0.896 18 Q CB 1.829 30.551 28.738 -0.025 0.000 1.272 18 Q HN 0.380 nan 8.270 nan 0.000 0.442 19 L N 2.216 123.431 121.223 -0.013 0.000 2.357 19 L HA 0.548 4.887 4.340 -0.003 0.000 0.273 19 L C -0.092 176.770 176.870 -0.012 0.000 1.080 19 L CA -0.353 54.481 54.840 -0.010 0.000 0.803 19 L CB 0.681 42.736 42.059 -0.007 0.000 1.174 19 L HN 0.539 nan 8.230 nan 0.000 0.443 20 K N 1.696 122.089 120.400 -0.010 0.000 2.568 20 K HA 0.370 4.688 4.320 -0.003 0.000 0.273 20 K C -1.489 175.106 176.600 -0.009 0.000 0.951 20 K CA -0.969 55.310 56.287 -0.012 0.000 0.854 20 K CB 2.440 34.930 32.500 -0.017 0.000 1.424 20 K HN 0.395 nan 8.250 nan 0.000 0.427 21 E N 1.044 121.238 120.200 -0.009 0.000 2.197 21 E HA 0.537 4.886 4.350 -0.003 0.000 0.281 21 E C -1.052 175.542 176.600 -0.009 0.000 0.995 21 E CA -0.436 55.960 56.400 -0.008 0.000 0.808 21 E CB 1.964 31.660 29.700 -0.007 0.000 1.093 21 E HN 0.639 nan 8.360 nan 0.000 0.394 22 A N 2.969 125.784 122.820 -0.009 0.000 2.498 22 A HA 0.519 4.837 4.320 -0.003 0.000 0.298 22 A C -1.325 176.253 177.584 -0.011 0.000 1.075 22 A CA -0.733 51.298 52.037 -0.010 0.000 0.714 22 A CB 1.258 20.252 19.000 -0.010 0.000 1.299 22 A HN 0.445 nan 8.150 nan 0.000 0.407 23 L N 1.671 122.886 121.223 -0.013 0.000 2.292 23 L HA 0.524 4.862 4.340 -0.003 0.000 0.284 23 L C -0.637 176.222 176.870 -0.018 0.000 1.065 23 L CA -0.239 54.592 54.840 -0.016 0.000 0.806 23 L CB 0.679 42.727 42.059 -0.017 0.000 1.175 23 L HN 0.595 nan 8.230 nan 0.000 0.431 24 L N 4.880 126.090 121.223 -0.021 0.000 2.315 24 L HA 0.297 4.635 4.340 -0.003 0.000 0.283 24 L C -0.546 176.308 176.870 -0.026 0.000 1.089 24 L CA -0.089 54.737 54.840 -0.023 0.000 0.833 24 L CB 0.605 42.648 42.059 -0.028 0.000 1.170 24 L HN 0.590 nan 8.230 nan 0.000 0.442 25 D N 1.698 122.083 120.400 -0.024 0.000 2.389 25 D HA 0.115 4.753 4.640 -0.003 0.000 0.256 25 D C 1.048 177.334 176.300 -0.024 0.000 1.239 25 D CA -0.326 53.658 54.000 -0.026 0.000 0.925 25 D CB 1.447 42.233 40.800 -0.023 0.000 1.145 25 D HN 0.582 nan 8.370 nan 0.000 0.542 26 T N -0.502 114.035 114.554 -0.028 0.000 3.055 26 T HA 0.072 4.420 4.350 -0.003 0.000 0.265 26 T C 1.551 176.238 174.700 -0.022 0.000 1.111 26 T CA 0.527 62.613 62.100 -0.023 0.000 1.118 26 T CB 0.172 69.024 68.868 -0.026 0.000 0.909 26 T HN 0.277 nan 8.240 nan 0.000 0.501 27 G N 0.547 109.331 108.800 -0.028 0.000 3.383 27 G HA2 0.563 4.521 3.960 -0.003 0.000 0.251 27 G HA3 0.563 4.521 3.960 -0.003 0.000 0.251 27 G C 0.201 175.086 174.900 -0.025 0.000 1.203 27 G CA -0.076 45.007 45.100 -0.028 0.000 0.852 27 G HN 0.782 nan 8.290 nan 0.000 0.531 28 A N 0.106 122.914 122.820 -0.020 0.000 2.311 28 A HA 0.557 4.875 4.320 -0.003 0.000 0.306 28 A C 0.453 178.032 177.584 -0.008 0.000 1.189 28 A CA -0.501 51.526 52.037 -0.017 0.000 0.791 28 A CB 1.126 20.116 19.000 -0.016 0.000 1.172 28 A HN 0.024 nan 8.150 nan 0.000 0.481 29 D N 0.845 121.243 120.400 -0.004 0.000 2.144 29 D HA -0.041 4.597 4.640 -0.003 0.000 0.200 29 D C -0.046 176.261 176.300 0.011 0.000 0.978 29 D CA 1.591 55.594 54.000 0.006 0.000 0.833 29 D CB 0.280 41.086 40.800 0.010 0.000 0.961 29 D HN 0.617 nan 8.370 nan 0.000 0.470 30 D N -0.566 119.841 120.400 0.012 0.000 2.299 30 D HA 0.236 4.874 4.640 -0.003 0.000 0.243 30 D C -0.254 176.056 176.300 0.017 0.000 0.982 30 D CA -0.270 53.742 54.000 0.020 0.000 0.924 30 D CB 1.450 42.268 40.800 0.030 0.000 1.238 30 D HN -0.254 nan 8.370 nan 0.000 0.484 31 T N 0.478 115.046 114.554 0.023 0.000 2.780 31 T HA 0.362 4.710 4.350 -0.003 0.000 0.294 31 T C -0.295 174.421 174.700 0.026 0.000 0.949 31 T CA -0.414 61.698 62.100 0.020 0.000 1.074 31 T CB 0.832 69.713 68.868 0.021 0.000 0.910 31 T HN 0.140 nan 8.240 nan 0.000 0.501 32 V N 6.864 126.787 119.914 0.016 0.000 2.447 32 V HA 0.533 4.652 4.120 -0.003 0.000 0.292 32 V C -0.884 175.214 176.094 0.006 0.000 1.021 32 V CA -0.771 61.539 62.300 0.018 0.000 0.850 32 V CB 0.586 32.418 31.823 0.016 0.000 1.005 32 V HN 0.769 nan 8.190 nan 0.000 0.426 33 L N 4.763 125.988 121.223 0.004 0.000 2.375 33 L HA 0.605 4.944 4.340 -0.003 0.000 0.268 33 L C 0.647 177.508 176.870 -0.016 0.000 1.058 33 L CA -0.743 54.090 54.840 -0.012 0.000 0.803 33 L CB 1.407 43.451 42.059 -0.025 0.000 1.212 33 L HN 0.594 nan 8.230 nan 0.000 0.451 34 E N 0.864 121.051 120.200 -0.022 0.000 2.408 34 E HA 0.024 4.372 4.350 -0.003 0.000 0.259 34 E C -0.469 176.110 176.600 -0.035 0.000 1.110 34 E CA -0.593 55.792 56.400 -0.024 0.000 0.929 34 E CB 0.460 30.146 29.700 -0.023 0.000 0.971 34 E HN 0.326 nan 8.360 nan 0.000 0.438 35 E N 2.000 122.178 120.200 -0.037 0.000 2.900 35 E HA -0.119 4.230 4.350 -0.003 0.000 0.259 35 E C 0.003 176.569 176.600 -0.057 0.000 0.918 35 E CA 1.135 57.505 56.400 -0.050 0.000 0.960 35 E CB -0.024 29.649 29.700 -0.045 0.000 0.908 35 E HN 0.407 nan 8.360 nan 0.000 0.511 36 M N -1.072 118.482 119.600 -0.078 0.000 3.084 36 M HA 0.601 5.079 4.480 -0.003 0.000 0.273 36 M C -0.706 175.524 176.300 -0.116 0.000 1.242 36 M CA -1.008 54.240 55.300 -0.087 0.000 0.819 36 M CB 1.429 33.974 32.600 -0.092 0.000 1.625 36 M HN 0.188 nan 8.290 nan 0.000 0.493 37 S N 1.061 116.689 115.700 -0.121 0.000 2.502 37 S HA 0.865 5.333 4.470 -0.003 0.000 0.304 37 S C -0.923 173.558 174.600 -0.198 0.000 1.097 37 S CA -0.751 57.367 58.200 -0.137 0.000 1.045 37 S CB 1.041 64.196 63.200 -0.075 0.000 1.019 37 S HN 0.611 nan 8.310 nan 0.000 0.481 38 L N 2.490 123.508 121.223 -0.342 0.000 2.298 38 L HA 0.714 5.052 4.340 -0.003 0.000 0.268 38 L C -1.987 174.749 176.870 -0.223 0.000 1.010 38 L CA -1.986 52.580 54.840 -0.457 0.000 0.812 38 L CB 2.048 43.455 42.059 -1.086 0.000 1.331 38 L HN 0.498 nan 8.230 nan 0.000 0.450 39 P HA 0.587 nan 4.420 nan 0.000 0.290 39 P C -0.452 176.955 177.300 0.178 0.000 1.275 39 P CA -0.086 63.035 63.100 0.035 0.000 0.841 39 P CB 1.808 33.517 31.700 0.014 0.000 1.042 40 G N 1.494 110.439 108.800 0.242 0.000 2.373 40 G HA2 -0.048 3.911 3.960 -0.003 0.000 0.634 40 G HA3 -0.048 3.911 3.960 -0.003 0.000 0.634 40 G C -0.866 174.214 174.900 0.299 0.000 1.267 40 G CA -1.008 44.249 45.100 0.262 0.000 1.008 40 G HN 0.663 nan 8.290 nan 0.000 0.497 41 R N -0.456 120.156 120.500 0.186 0.000 2.580 41 R HA 0.668 5.006 4.340 -0.003 0.000 0.267 41 R C 0.051 176.384 176.300 0.054 0.000 1.125 41 R CA 0.223 56.374 56.100 0.085 0.000 1.188 41 R CB 0.916 31.205 30.300 -0.019 0.000 1.155 41 R HN 1.026 nan 8.270 nan 0.000 0.586 42 W N -0.812 120.324 121.300 -0.274 0.000 3.146 42 W HA 0.527 5.188 4.660 0.001 0.000 0.319 42 W C -1.897 174.463 176.519 -0.265 0.000 1.258 42 W CA -0.970 56.083 57.345 -0.487 0.000 1.189 42 W CB 0.876 29.758 29.460 -0.963 0.000 1.412 42 W HN 0.393 nan 8.180 nan 0.000 0.567 43 K N 2.340 122.722 120.400 -0.031 0.000 2.464 43 K HA 0.504 4.822 4.320 -0.003 0.000 0.253 43 K C -2.543 174.150 176.600 0.155 0.000 0.933 43 K CA -1.674 54.528 56.287 -0.142 0.000 0.801 43 K CB 3.094 35.537 32.500 -0.094 0.000 1.271 43 K HN 0.020 nan 8.250 nan 0.000 0.430 44 P HA 0.114 nan 4.420 nan 0.000 0.274 44 P C -1.198 176.167 177.300 0.109 0.000 1.237 44 P CA -0.271 62.957 63.100 0.212 0.000 0.793 44 P CB 0.960 32.750 31.700 0.149 0.000 0.977 45 K N 0.765 121.231 120.400 0.111 0.000 2.522 45 K HA 0.639 4.957 4.320 -0.003 0.000 0.275 45 K C -1.529 175.126 176.600 0.091 0.000 1.006 45 K CA -0.957 55.379 56.287 0.082 0.000 0.890 45 K CB 1.769 34.319 32.500 0.083 0.000 1.475 45 K HN 0.286 nan 8.250 nan 0.000 0.441 46 M N 3.601 123.258 119.600 0.095 0.000 2.321 46 M HA 0.525 5.003 4.480 -0.003 0.000 0.315 46 M C -1.350 175.092 176.300 0.236 0.000 1.052 46 M CA -0.642 54.740 55.300 0.138 0.000 0.936 46 M CB 1.431 34.061 32.600 0.050 0.000 1.639 46 M HN 0.525 nan 8.290 nan 0.000 0.433 47 I N 0.938 121.676 120.570 0.280 0.000 2.686 47 I HA 1.036 5.204 4.170 -0.003 0.000 0.295 47 I C -0.625 175.541 176.117 0.081 0.000 1.114 47 I CA -0.753 60.672 61.300 0.209 0.000 1.038 47 I CB 2.364 40.417 38.000 0.089 0.000 1.238 47 I HN 0.706 nan 8.210 nan 0.000 0.420 48 G N 2.654 111.300 108.800 -0.257 0.000 2.662 48 G HA2 0.737 4.695 3.960 -0.003 0.000 0.302 48 G HA3 0.737 4.695 3.960 -0.003 0.000 0.302 48 G C -0.799 173.815 174.900 -0.477 0.000 1.389 48 G CA -0.470 44.131 45.100 -0.832 0.000 0.998 48 G HN 1.079 nan 8.290 nan 0.000 0.502 49 G N 0.162 108.747 108.800 -0.358 0.000 3.247 49 G HA2 0.568 4.526 3.960 -0.003 0.000 0.226 49 G HA3 0.568 4.526 3.960 -0.003 0.000 0.226 49 G C -0.265 174.510 174.900 -0.208 0.000 1.220 49 G CA -1.001 43.967 45.100 -0.221 0.000 0.875 49 G HN 0.702 nan 8.290 nan 0.000 0.606 50 I N 1.332 121.826 120.570 -0.127 0.000 2.648 50 I HA 0.311 4.479 4.170 -0.003 0.000 0.284 50 I C 1.536 177.602 176.117 -0.085 0.000 1.153 50 I CA 1.699 62.942 61.300 -0.095 0.000 1.426 50 I CB 0.813 38.775 38.000 -0.064 0.000 1.381 50 I HN 1.012 nan 8.210 nan 0.000 0.571 51 G N 3.763 112.523 108.800 -0.066 0.000 2.279 51 G HA2 -0.049 3.909 3.960 -0.003 0.000 0.223 51 G HA3 -0.049 3.909 3.960 -0.003 0.000 0.223 51 G C 0.427 175.306 174.900 -0.034 0.000 1.015 51 G CA -0.060 45.014 45.100 -0.042 0.000 0.621 51 G HN 1.488 nan 8.290 nan 0.000 0.506 52 G N -1.246 107.503 108.800 -0.085 0.000 2.278 52 G HA2 0.469 4.428 3.960 -0.003 0.000 0.265 52 G HA3 0.469 4.428 3.960 -0.003 0.000 0.265 52 G C -0.864 173.928 174.900 -0.180 0.000 1.329 52 G CA -0.166 44.911 45.100 -0.038 0.000 1.017 52 G HN 0.977 nan 8.290 nan 0.000 0.472 53 F N 0.603 120.557 119.950 0.006 0.000 2.483 53 F HA 0.842 5.368 4.527 -0.003 0.000 0.329 53 F C 0.917 176.723 175.800 0.009 0.000 1.064 53 F CA -0.329 57.675 58.000 0.008 0.000 0.986 53 F CB 1.925 40.931 39.000 0.009 0.000 1.218 53 F HN 0.642 nan 8.300 nan 0.000 0.484 54 I N -1.594 119.093 120.570 0.195 0.000 2.969 54 I HA 0.860 5.028 4.170 -0.003 0.000 0.307 54 I C -0.927 175.263 176.117 0.122 0.000 1.149 54 I CA -1.158 60.214 61.300 0.120 0.000 1.008 54 I CB 1.651 39.687 38.000 0.060 0.000 1.232 54 I HN 0.495 nan 8.210 nan 0.000 0.435 55 K N 3.572 124.025 120.400 0.089 0.000 2.185 55 K HA 0.836 5.154 4.320 -0.003 0.000 0.269 55 K C -0.606 176.034 176.600 0.066 0.000 0.987 55 K CA -0.098 56.239 56.287 0.083 0.000 0.865 55 K CB 1.161 nan 32.500 nan 0.000 1.090 55 K HN 1.125 nan 8.250 nan 0.000 0.450 56 V N -1.623 118.336 119.914 0.076 0.000 3.158 56 V HA 0.746 4.864 4.120 -0.003 0.000 0.311 56 V C -0.447 175.690 176.094 0.072 0.000 1.181 56 V CA -1.469 60.864 62.300 0.054 0.000 1.054 56 V CB 1.961 33.822 31.823 0.062 0.000 1.085 56 V HN 0.828 nan 8.190 nan 0.000 0.446 57 R N 0.807 121.320 120.500 0.022 0.000 2.514 57 R HA 0.524 4.862 4.340 -0.003 0.000 0.301 57 R C -0.870 175.475 176.300 0.076 0.000 0.962 57 R CA -0.532 55.591 56.100 0.039 0.000 0.882 57 R CB 2.005 32.012 30.300 -0.490 0.000 1.143 57 R HN 0.876 nan 8.270 nan 0.000 0.452 58 Q N 3.086 122.951 119.800 0.109 0.000 2.290 58 Q HA 0.251 4.589 4.340 -0.003 0.000 0.259 58 Q C -1.497 174.462 176.000 -0.068 0.000 0.941 58 Q CA -0.472 55.369 55.803 0.063 0.000 0.912 58 Q CB 0.914 29.697 28.738 0.076 0.000 1.244 58 Q HN 0.528 nan 8.270 nan 0.000 0.441 59 Y N 1.959 122.332 120.300 0.121 0.000 2.393 59 Y HA 0.325 4.873 4.550 -0.003 0.000 0.341 59 Y C -0.253 175.690 175.900 0.073 0.000 0.988 59 Y CA -0.807 57.359 58.100 0.110 0.000 1.078 59 Y CB 1.637 40.143 38.460 0.077 0.000 1.203 59 Y HN 0.570 nan 8.280 nan 0.000 0.453 60 D N 1.800 122.317 120.400 0.196 0.000 2.217 60 D HA 0.227 4.866 4.640 -0.003 0.000 0.248 60 D C -0.499 175.874 176.300 0.121 0.000 1.008 60 D CA -0.400 53.676 54.000 0.127 0.000 0.914 60 D CB 1.418 42.267 40.800 0.082 0.000 1.182 60 D HN 0.575 nan 8.370 nan 0.000 0.451 61 Q N -0.081 119.769 119.800 0.085 0.000 2.464 61 Q HA -0.157 4.182 4.340 -0.003 0.000 0.304 61 Q C -1.032 175.006 176.000 0.063 0.000 1.401 61 Q CA 0.321 56.163 55.803 0.065 0.000 0.806 61 Q CB -0.601 28.172 28.738 0.060 0.000 1.134 61 Q HN 0.307 nan 8.270 nan 0.000 0.411 62 I N 1.177 121.782 120.570 0.057 0.000 2.474 62 I HA 0.367 4.536 4.170 -0.003 0.000 0.294 62 I C -0.078 176.050 176.117 0.020 0.000 1.005 62 I CA -1.026 60.293 61.300 0.032 0.000 1.113 62 I CB 1.518 39.531 38.000 0.021 0.000 1.289 62 I HN 0.204 nan 8.210 nan 0.000 0.436 63 L N 7.969 129.197 121.223 0.008 0.000 2.282 63 L HA 0.613 4.951 4.340 -0.003 0.000 0.288 63 L C -0.819 176.052 176.870 0.002 0.000 1.033 63 L CA 0.165 55.010 54.840 0.009 0.000 0.807 63 L CB 0.553 42.616 42.059 0.007 0.000 1.209 63 L HN 0.387 nan 8.230 nan 0.000 0.423 64 I N 4.055 124.630 120.570 0.008 0.000 2.533 64 I HA 0.341 4.509 4.170 -0.003 0.000 0.290 64 I C -0.520 175.608 176.117 0.018 0.000 1.056 64 I CA -0.680 60.624 61.300 0.006 0.000 1.057 64 I CB 2.321 40.323 38.000 0.004 0.000 1.240 64 I HN 0.603 nan 8.210 nan 0.000 0.423 65 E N 6.219 126.429 120.200 0.016 0.000 2.167 65 E HA 0.473 4.821 4.350 -0.003 0.000 0.284 65 E C -1.057 175.566 176.600 0.038 0.000 1.016 65 E CA -0.392 56.026 56.400 0.030 0.000 0.817 65 E CB 1.097 30.808 29.700 0.019 0.000 1.080 65 E HN 0.379 nan 8.360 nan 0.000 0.397 66 I N 4.239 124.848 120.570 0.063 0.000 2.359 66 I HA 0.155 4.323 4.170 -0.003 0.000 0.284 66 I C -0.142 176.030 176.117 0.091 0.000 1.018 66 I CA -0.834 60.497 61.300 0.053 0.000 1.173 66 I CB 1.139 39.156 38.000 0.027 0.000 1.326 66 I HN 0.711 nan 8.210 nan 0.000 0.462 67 C N 5.555 124.899 119.300 0.073 0.000 4.028 67 C HA -0.172 4.286 4.460 -0.003 0.000 0.300 67 C C 1.676 176.778 174.990 0.188 0.000 1.399 67 C CA 0.804 59.883 59.018 0.102 0.000 2.051 67 C CB -2.464 25.325 27.740 0.081 0.000 1.318 67 C HN 1.290 nan 8.230 nan 0.000 0.696 68 G N -1.224 107.646 108.800 0.116 0.000 2.336 68 G HA2 -0.250 3.708 3.960 -0.003 0.000 0.233 68 G HA3 -0.250 3.708 3.960 -0.003 0.000 0.233 68 G C -0.236 174.673 174.900 0.015 0.000 1.053 68 G CA 0.553 45.683 45.100 0.050 0.000 0.625 68 G HN 0.824 nan 8.290 nan 0.000 0.511 69 H N 1.853 120.924 119.070 0.001 0.000 2.690 69 H HA 0.581 5.136 4.556 -0.003 0.000 0.314 69 H C 0.567 175.896 175.328 0.002 0.000 1.069 69 H CA 0.055 56.104 56.048 0.002 0.000 1.436 69 H CB 0.865 30.629 29.762 0.003 0.000 1.462 69 H HN 0.300 nan 8.280 nan 0.000 0.511 70 K N 2.012 122.459 120.400 0.079 0.000 2.298 70 K HA 0.604 4.922 4.320 -0.003 0.000 0.280 70 K C -0.484 176.151 176.600 0.059 0.000 1.032 70 K CA -0.398 55.920 56.287 0.051 0.000 0.958 70 K CB 0.949 33.461 32.500 0.021 0.000 0.978 70 K HN 0.694 nan 8.250 nan 0.000 0.472 71 A N 3.827 126.674 122.820 0.044 0.000 2.455 71 A HA 0.624 4.942 4.320 -0.003 0.000 0.300 71 A C -1.013 176.588 177.584 0.028 0.000 1.040 71 A CA -0.765 51.295 52.037 0.037 0.000 0.697 71 A CB 0.828 19.850 19.000 0.036 0.000 1.265 71 A HN 0.665 nan 8.150 nan 0.000 0.407 72 I N 1.343 121.930 120.570 0.028 0.000 2.569 72 I HA 0.810 4.978 4.170 -0.003 0.000 0.296 72 I C 0.686 176.821 176.117 0.031 0.000 1.028 72 I CA -0.188 61.128 61.300 0.027 0.000 1.082 72 I CB 2.508 40.523 38.000 0.026 0.000 1.264 72 I HN 1.052 nan 8.210 nan 0.000 0.429 73 G N 2.726 111.548 108.800 0.036 0.000 2.344 73 G HA2 0.175 4.134 3.960 -0.003 0.000 0.282 73 G HA3 0.175 4.134 3.960 -0.003 0.000 0.282 73 G C -1.277 173.657 174.900 0.057 0.000 1.281 73 G CA -0.630 44.495 45.100 0.042 0.000 0.877 73 G HN 0.411 nan 8.290 nan 0.000 0.494 74 T N -0.021 114.569 114.554 0.061 0.000 2.909 74 T HA 0.586 4.935 4.350 -0.003 0.000 0.289 74 T C -0.375 174.377 174.700 0.086 0.000 1.005 74 T CA -0.025 62.124 62.100 0.083 0.000 1.084 74 T CB 1.373 70.284 68.868 0.072 0.000 0.975 74 T HN 0.848 nan 8.240 nan 0.000 0.509 75 V N 4.216 124.205 119.914 0.125 0.000 2.668 75 V HA 0.394 4.512 4.120 -0.003 0.000 0.304 75 V C -0.604 175.591 176.094 0.169 0.000 1.071 75 V CA -0.913 61.455 62.300 0.113 0.000 0.894 75 V CB 1.794 33.663 31.823 0.077 0.000 1.008 75 V HN 0.693 nan 8.190 nan 0.000 0.425 76 L N 4.786 126.079 121.223 0.117 0.000 2.275 76 L HA 0.653 4.992 4.340 -0.003 0.000 0.288 76 L C -0.446 176.479 176.870 0.091 0.000 1.046 76 L CA -0.714 54.196 54.840 0.118 0.000 0.805 76 L CB 1.559 43.666 42.059 0.080 0.000 1.193 76 L HN 0.330 nan 8.230 nan 0.000 0.426 77 V N 2.617 122.594 119.914 0.106 0.000 2.435 77 V HA 0.927 5.046 4.120 -0.003 0.000 0.290 77 V C 0.497 176.591 176.094 0.001 0.000 1.030 77 V CA -0.031 62.292 62.300 0.038 0.000 0.881 77 V CB 1.362 33.204 31.823 0.031 0.000 0.983 77 V HN 1.020 nan 8.190 nan 0.000 0.445 78 G N 5.513 114.307 108.800 -0.011 0.000 2.321 78 G HA2 0.360 4.318 3.960 -0.003 0.000 0.296 78 G HA3 0.360 4.318 3.960 -0.003 0.000 0.296 78 G C -3.176 171.719 174.900 -0.009 0.000 1.287 78 G CA -0.529 44.563 45.100 -0.014 0.000 0.846 78 G HN 0.394 nan 8.290 nan 0.000 0.508 79 P HA 0.210 nan 4.420 nan 0.000 0.230 79 P C 0.061 177.360 177.300 -0.002 0.000 1.791 79 P CA 0.325 63.423 63.100 -0.004 0.000 1.020 79 P CB 0.038 31.739 31.700 0.001 0.000 1.977 80 T N 2.175 116.726 114.554 -0.005 0.000 2.882 80 T HA 0.316 4.665 4.350 -0.003 0.000 0.287 80 T C -1.251 173.443 174.700 -0.010 0.000 0.992 80 T CA -2.128 59.968 62.100 -0.007 0.000 1.076 80 T CB 0.750 69.614 68.868 -0.007 0.000 0.961 80 T HN 0.075 nan 8.240 nan 0.000 0.490 81 P HA 0.169 nan 4.420 nan 0.000 0.242 81 P C -0.091 177.202 177.300 -0.012 0.000 1.197 81 P CA 0.231 63.325 63.100 -0.011 0.000 0.765 81 P CB 0.244 31.937 31.700 -0.011 0.000 0.936 82 V N 0.313 120.220 119.914 -0.013 0.000 2.882 82 V HA 0.228 4.347 4.120 -0.003 0.000 0.295 82 V C -1.366 174.720 176.094 -0.013 0.000 1.273 82 V CA -0.992 61.301 62.300 -0.013 0.000 0.949 82 V CB 2.049 33.864 31.823 -0.013 0.000 1.071 82 V HN -0.153 nan 8.190 nan 0.000 0.432 83 N N 5.888 124.580 118.700 -0.013 0.000 2.447 83 N HA 0.323 5.061 4.740 -0.003 0.000 0.263 83 N C -0.583 174.920 175.510 -0.012 0.000 1.226 83 N CA 0.497 53.540 53.050 -0.013 0.000 0.906 83 N CB 0.761 39.240 38.487 -0.014 0.000 1.060 83 N HN 0.587 nan 8.380 nan 0.000 0.468 84 I N 3.556 124.120 120.570 -0.010 0.000 2.382 84 I HA 0.255 4.424 4.170 -0.003 0.000 0.286 84 I C -0.276 175.837 176.117 -0.007 0.000 1.002 84 I CA -0.743 60.551 61.300 -0.010 0.000 1.135 84 I CB 1.397 39.391 38.000 -0.011 0.000 1.288 84 I HN 0.148 nan 8.210 nan 0.000 0.448 85 I N 5.677 126.241 120.570 -0.009 0.000 2.304 85 I HA 0.343 4.511 4.170 -0.003 0.000 0.291 85 I C 0.907 177.020 176.117 -0.007 0.000 1.018 85 I CA 0.064 61.361 61.300 -0.006 0.000 1.260 85 I CB 0.826 38.821 38.000 -0.008 0.000 1.390 85 I HN 0.573 nan 8.210 nan 0.000 0.475 86 G N 5.944 114.744 108.800 -0.001 0.000 2.537 86 G HA2 0.368 4.327 3.960 -0.003 0.000 0.297 86 G HA3 0.368 4.327 3.960 -0.003 0.000 0.297 86 G C 0.919 175.819 174.900 -0.000 0.000 1.310 86 G CA -0.499 44.600 45.100 -0.001 0.000 1.027 86 G HN 0.580 nan 8.290 nan 0.000 0.505 87 R N 0.133 120.633 120.500 0.000 0.000 2.120 87 R HA -0.133 4.205 4.340 -0.003 0.000 0.234 87 R C 2.396 178.701 176.300 0.007 0.000 1.123 87 R CA 1.459 57.560 56.100 0.002 0.000 0.975 87 R CB -0.212 30.090 30.300 0.003 0.000 0.866 87 R HN 0.713 nan 8.270 nan 0.000 0.446 88 N N 1.201 119.908 118.700 0.012 0.000 2.272 88 N HA -0.197 4.542 4.740 -0.003 0.000 0.185 88 N C 1.559 177.079 175.510 0.017 0.000 1.014 88 N CA 1.417 54.477 53.050 0.017 0.000 0.870 88 N CB -0.226 38.275 38.487 0.023 0.000 0.975 88 N HN 0.307 nan 8.380 nan 0.000 0.433 89 L N -0.197 121.034 121.223 0.013 0.000 2.357 89 L HA 0.203 4.541 4.340 -0.003 0.000 0.211 89 L C 2.458 179.331 176.870 0.006 0.000 1.075 89 L CA 0.049 54.897 54.840 0.013 0.000 0.830 89 L CB -0.128 41.938 42.059 0.013 0.000 0.996 89 L HN 0.006 nan 8.230 nan 0.000 0.467 90 L N 0.089 121.311 121.223 -0.001 0.000 2.046 90 L HA -0.196 4.143 4.340 -0.003 0.000 0.208 90 L C 2.841 179.706 176.870 -0.008 0.000 1.077 90 L CA 1.958 56.791 54.840 -0.011 0.000 0.747 90 L CB -0.961 41.090 42.059 -0.014 0.000 0.896 90 L HN 0.452 nan 8.230 nan 0.000 0.432 91 T N -3.535 111.020 114.554 0.001 0.000 2.720 91 T HA -0.256 4.092 4.350 -0.003 0.000 0.268 91 T C 1.842 176.547 174.700 0.009 0.000 1.037 91 T CA 0.928 63.031 62.100 0.005 0.000 1.144 91 T CB -0.345 68.528 68.868 0.009 0.000 0.864 91 T HN 0.177 nan 8.240 nan 0.000 0.444 92 Q N 1.469 121.277 119.800 0.014 0.000 2.368 92 Q HA 0.026 4.365 4.340 -0.003 0.000 0.210 92 Q C 2.118 178.138 176.000 0.033 0.000 0.982 92 Q CA 1.019 56.837 55.803 0.024 0.000 0.884 92 Q CB -0.638 28.116 28.738 0.027 0.000 0.933 92 Q HN 0.948 nan 8.270 nan 0.000 0.460 93 I N -4.895 115.684 120.570 0.016 0.000 3.914 93 I HA 0.404 4.572 4.170 -0.003 0.000 0.333 93 I C 0.685 176.794 176.117 -0.013 0.000 1.449 93 I CA 0.168 61.476 61.300 0.013 0.000 1.135 93 I CB -0.128 37.832 38.000 -0.067 0.000 1.073 93 I HN 0.039 nan 8.210 nan 0.000 0.401 94 G N 2.142 110.944 108.800 0.003 0.000 2.338 94 G HA2 -0.314 3.644 3.960 -0.003 0.000 0.296 94 G HA3 -0.314 3.644 3.960 -0.003 0.000 0.296 94 G C 0.039 174.923 174.900 -0.027 0.000 1.040 94 G CA 0.296 45.395 45.100 -0.001 0.000 1.004 94 G HN 0.665 nan 8.290 nan 0.000 0.509 95 C N 1.538 120.817 119.300 -0.035 0.000 2.350 95 C HA 0.952 5.410 4.460 -0.003 0.000 0.348 95 C C 0.804 175.784 174.990 -0.018 0.000 1.260 95 C CA 0.559 59.551 59.018 -0.043 0.000 1.966 95 C CB 0.547 28.252 27.740 -0.059 0.000 2.380 95 C HN 1.239 nan 8.230 nan 0.000 0.535 96 T N 4.508 119.056 114.554 -0.010 0.000 2.900 96 T HA 0.590 4.938 4.350 -0.003 0.000 0.303 96 T C -1.122 173.590 174.700 0.022 0.000 1.142 96 T CA -0.834 61.272 62.100 0.009 0.000 1.007 96 T CB 1.006 69.882 68.868 0.014 0.000 1.156 96 T HN 0.411 nan 8.240 nan 0.000 0.490 97 L N 2.611 123.862 121.223 0.046 0.000 2.326 97 L HA 0.558 4.896 4.340 -0.003 0.000 0.278 97 L C -0.187 176.775 176.870 0.153 0.000 1.092 97 L CA -0.170 54.720 54.840 0.082 0.000 0.810 97 L CB 0.369 42.484 42.059 0.093 0.000 1.153 97 L HN 0.782 nan 8.230 nan 0.000 0.439 98 N N 3.610 122.421 118.700 0.186 0.000 2.371 98 N HA 0.725 5.463 4.740 -0.003 0.000 0.291 98 N C -0.993 174.718 175.510 0.335 0.000 1.053 98 N CA -0.463 52.705 53.050 0.196 0.000 0.870 98 N CB 2.002 40.538 38.487 0.083 0.000 1.503 98 N HN 0.382 nan 8.380 nan 0.000 0.485 99 F N 0.000 119.942 119.950 -0.014 0.000 2.286 99 F HA 0.000 4.526 4.527 -0.001 0.000 0.279 99 F CA 0.000 57.992 58.000 -0.013 0.000 1.383 99 F CB 0.000 38.989 39.000 -0.018 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574