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 3d1z_1_B DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTIKIGGQLK EALLDTGADD TVIEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFMKVRQYD QIIIEIAGHK AIGTVLVGPT PVNIIGRNLL TQIGATLNF 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 0.000 177.313 177.300 0.021 0.000 1.155 1 P CA 0.000 63.122 63.100 0.036 0.000 0.800 1 P CB 0.000 31.724 31.700 0.040 0.000 0.726 2 Q N 0.891 120.707 119.800 0.027 0.000 2.357 2 Q HA 0.602 4.941 4.340 -0.002 0.000 0.266 2 Q C -1.039 174.981 176.000 0.034 0.000 1.021 2 Q CA -0.513 55.306 55.803 0.026 0.000 0.784 2 Q CB 0.715 29.472 28.738 0.033 0.000 1.243 2 Q HN 0.352 nan 8.270 nan 0.000 0.465 3 I N 4.267 124.851 120.570 0.024 0.000 2.312 3 I HA 0.250 4.419 4.170 -0.002 0.000 0.290 3 I C 0.687 176.817 176.117 0.021 0.000 1.008 3 I CA -0.615 60.702 61.300 0.028 0.000 1.226 3 I CB 1.469 39.477 38.000 0.013 0.000 1.371 3 I HN 0.655 nan 8.210 nan 0.000 0.468 4 T N 3.742 118.328 114.554 0.053 0.000 2.788 4 T HA 0.482 4.831 4.350 -0.002 0.000 0.280 4 T C 0.432 175.105 174.700 -0.045 0.000 0.984 4 T CA -0.584 61.530 62.100 0.023 0.000 0.972 4 T CB 1.427 70.412 68.868 0.195 0.000 1.039 4 T HN 0.494 nan 8.240 nan 0.000 0.530 5 L N -0.513 120.561 121.223 -0.249 0.000 3.168 5 L HA 0.338 4.677 4.340 -0.002 0.000 0.277 5 L C 0.952 177.665 176.870 -0.261 0.000 1.245 5 L CA -0.560 54.138 54.840 -0.237 0.000 1.035 5 L CB -0.102 41.798 42.059 -0.265 0.000 1.399 5 L HN 0.757 nan 8.230 nan 0.000 0.580 6 W N 1.633 122.929 121.300 -0.006 0.000 2.425 6 W HA -0.057 4.602 4.660 -0.001 0.000 0.277 6 W C 1.316 177.831 176.519 -0.007 0.000 1.231 6 W CA 0.292 57.633 57.345 -0.007 0.000 1.248 6 W CB 0.093 29.550 29.460 -0.005 0.000 1.117 6 W HN 0.087 nan 8.180 nan 0.000 0.568 7 K N 0.107 120.615 120.400 0.180 0.000 2.350 7 K HA 0.528 4.847 4.320 -0.002 0.000 0.241 7 K C -0.139 176.487 176.600 0.043 0.000 0.994 7 K CA -1.019 55.328 56.287 0.099 0.000 0.839 7 K CB 1.076 33.633 32.500 0.095 0.000 1.244 7 K HN -0.258 nan 8.250 nan 0.000 0.443 8 R N 1.381 121.897 120.500 0.027 0.000 2.538 8 R HA 0.051 4.390 4.340 -0.002 0.000 0.282 8 R C -1.893 174.413 176.300 0.009 0.000 1.009 8 R CA -1.122 54.983 56.100 0.008 0.000 1.063 8 R CB 0.018 30.322 30.300 0.006 0.000 0.945 8 R HN 0.487 nan 8.270 nan 0.000 0.414 9 P HA 0.080 nan 4.420 nan 0.000 0.244 9 P C -0.668 176.633 177.300 0.002 0.000 1.769 9 P CA 0.181 63.282 63.100 0.001 0.000 1.102 9 P CB 0.096 31.790 31.700 -0.011 0.000 1.937 10 L N 2.956 124.184 121.223 0.009 0.000 2.312 10 L HA 0.517 4.856 4.340 -0.002 0.000 0.281 10 L C 0.891 177.767 176.870 0.011 0.000 1.070 10 L CA -0.783 54.062 54.840 0.008 0.000 0.805 10 L CB 1.559 43.623 42.059 0.009 0.000 1.174 10 L HN 0.117 nan 8.230 nan 0.000 0.434 11 V N -0.923 118.997 119.914 0.010 0.000 3.130 11 V HA 0.591 4.710 4.120 -0.002 0.000 0.310 11 V C -0.182 175.920 176.094 0.014 0.000 1.158 11 V CA -0.679 61.630 62.300 0.015 0.000 1.029 11 V CB 1.917 33.751 31.823 0.018 0.000 1.057 11 V HN 0.636 nan 8.190 nan 0.000 0.436 12 T N 4.002 118.567 114.554 0.018 0.000 2.817 12 T HA 0.664 5.013 4.350 -0.002 0.000 0.293 12 T C 0.011 174.722 174.700 0.018 0.000 0.964 12 T CA 0.115 62.224 62.100 0.015 0.000 1.085 12 T CB 0.446 69.323 68.868 0.014 0.000 0.921 12 T HN 0.936 nan 8.240 nan 0.000 0.502 13 I N -0.033 120.544 120.570 0.011 0.000 2.797 13 I HA 0.771 4.940 4.170 -0.002 0.000 0.307 13 I C -0.578 175.541 176.117 0.004 0.000 1.033 13 I CA -1.232 60.075 61.300 0.011 0.000 1.071 13 I CB 2.093 40.097 38.000 0.006 0.000 1.255 13 I HN 0.390 nan 8.210 nan 0.000 0.445 14 K N 5.784 126.187 120.400 0.004 0.000 2.463 14 K HA 0.682 5.001 4.320 -0.002 0.000 0.255 14 K C -1.941 174.655 176.600 -0.007 0.000 0.942 14 K CA -0.648 55.638 56.287 -0.003 0.000 0.814 14 K CB 2.098 34.598 32.500 -0.001 0.000 1.122 14 K HN 0.865 nan 8.250 nan 0.000 0.425 15 I N 2.749 123.309 120.570 -0.016 0.000 2.607 15 I HA 0.367 4.536 4.170 -0.002 0.000 0.290 15 I C 0.352 176.448 176.117 -0.036 0.000 1.129 15 I CA -0.010 61.274 61.300 -0.026 0.000 1.042 15 I CB 1.850 39.831 38.000 -0.032 0.000 1.242 15 I HN 0.895 nan 8.210 nan 0.000 0.421 16 G N 4.676 113.453 108.800 -0.040 0.000 2.321 16 G HA2 -0.139 3.820 3.960 -0.002 0.000 0.287 16 G HA3 -0.139 3.820 3.960 -0.002 0.000 0.287 16 G C 1.050 175.932 174.900 -0.029 0.000 1.018 16 G CA 0.640 45.715 45.100 -0.042 0.000 0.855 16 G HN 2.102 nan 8.290 nan 0.000 0.507 17 G N -2.169 106.619 108.800 -0.021 0.000 2.179 17 G HA2 -0.249 3.710 3.960 -0.002 0.000 0.260 17 G HA3 -0.249 3.710 3.960 -0.002 0.000 0.260 17 G C 0.234 175.125 174.900 -0.015 0.000 0.977 17 G CA 1.078 46.169 45.100 -0.015 0.000 0.641 17 G HN 1.244 nan 8.290 nan 0.000 0.533 18 Q N -0.260 119.529 119.800 -0.018 0.000 2.309 18 Q HA 0.696 5.035 4.340 -0.002 0.000 0.264 18 Q C 0.063 176.055 176.000 -0.014 0.000 1.008 18 Q CA -0.811 54.982 55.803 -0.017 0.000 0.853 18 Q CB 2.006 30.730 28.738 -0.022 0.000 1.314 18 Q HN 0.331 nan 8.270 nan 0.000 0.448 19 L N 2.415 123.631 121.223 -0.010 0.000 2.305 19 L HA 0.448 4.787 4.340 -0.002 0.000 0.281 19 L C -0.088 176.777 176.870 -0.008 0.000 1.085 19 L CA -0.064 54.772 54.840 -0.007 0.000 0.813 19 L CB 0.453 42.510 42.059 -0.004 0.000 1.157 19 L HN 0.462 nan 8.230 nan 0.000 0.436 20 K N 2.052 122.448 120.400 -0.007 0.000 2.509 20 K HA 0.405 4.724 4.320 -0.002 0.000 0.266 20 K C -1.211 175.387 176.600 -0.003 0.000 0.987 20 K CA -0.894 55.389 56.287 -0.007 0.000 0.868 20 K CB 2.730 35.223 32.500 -0.012 0.000 1.421 20 K HN 0.454 nan 8.250 nan 0.000 0.444 21 E N 0.908 121.106 120.200 -0.003 0.000 2.216 21 E HA 0.585 4.934 4.350 -0.002 0.000 0.279 21 E C -1.513 175.086 176.600 -0.002 0.000 0.997 21 E CA -0.594 55.806 56.400 -0.000 0.000 0.817 21 E CB 1.347 31.047 29.700 0.000 0.000 1.096 21 E HN 0.619 nan 8.360 nan 0.000 0.393 22 A N 3.768 126.588 122.820 -0.000 0.000 2.556 22 A HA 0.500 4.819 4.320 -0.002 0.000 0.294 22 A C -1.780 175.803 177.584 -0.002 0.000 1.091 22 A CA -0.792 51.244 52.037 -0.002 0.000 0.704 22 A CB 1.353 20.351 19.000 -0.002 0.000 1.300 22 A HN 0.565 nan 8.150 nan 0.000 0.406 23 L N 1.538 122.758 121.223 -0.005 0.000 2.275 23 L HA 0.543 4.882 4.340 -0.002 0.000 0.288 23 L C -0.704 176.161 176.870 -0.009 0.000 1.046 23 L CA -0.222 54.614 54.840 -0.007 0.000 0.805 23 L CB 0.572 42.626 42.059 -0.009 0.000 1.193 23 L HN 0.573 nan 8.230 nan 0.000 0.426 24 L N 5.060 126.277 121.223 -0.011 0.000 2.369 24 L HA 0.274 4.613 4.340 -0.002 0.000 0.279 24 L C -0.384 176.475 176.870 -0.018 0.000 1.108 24 L CA 0.020 54.851 54.840 -0.015 0.000 0.852 24 L CB 0.301 42.349 42.059 -0.018 0.000 1.169 24 L HN 0.589 nan 8.230 nan 0.000 0.452 25 D N 1.844 122.234 120.400 -0.017 0.000 2.420 25 D HA 0.105 4.744 4.640 -0.002 0.000 0.255 25 D C 1.128 177.418 176.300 -0.017 0.000 1.185 25 D CA -0.390 53.599 54.000 -0.018 0.000 0.904 25 D CB 1.393 42.182 40.800 -0.017 0.000 1.102 25 D HN 0.583 nan 8.370 nan 0.000 0.534 26 T N -0.377 114.165 114.554 -0.019 0.000 3.007 26 T HA 0.015 4.364 4.350 -0.002 0.000 0.270 26 T C 1.703 176.394 174.700 -0.014 0.000 1.107 26 T CA 0.701 62.793 62.100 -0.014 0.000 1.118 26 T CB 0.056 68.917 68.868 -0.012 0.000 0.889 26 T HN 0.294 nan 8.240 nan 0.000 0.506 27 G N 0.626 109.414 108.800 -0.019 0.000 2.920 27 G HA2 0.490 4.449 3.960 -0.002 0.000 0.208 27 G HA3 0.490 4.449 3.960 -0.002 0.000 0.208 27 G C 0.414 175.302 174.900 -0.019 0.000 1.159 27 G CA 0.011 45.098 45.100 -0.021 0.000 0.784 27 G HN 0.813 nan 8.290 nan 0.000 0.535 28 A N 0.407 123.218 122.820 -0.015 0.000 2.271 28 A HA 0.535 4.854 4.320 -0.002 0.000 0.317 28 A C 0.663 178.245 177.584 -0.004 0.000 1.245 28 A CA -0.505 51.525 52.037 -0.011 0.000 0.857 28 A CB 0.893 19.887 19.000 -0.010 0.000 1.175 28 A HN 0.044 nan 8.150 nan 0.000 0.512 29 D N 0.928 121.327 120.400 -0.000 0.000 2.144 29 D HA -0.045 4.594 4.640 -0.002 0.000 0.200 29 D C -0.110 176.197 176.300 0.011 0.000 0.978 29 D CA 1.566 55.569 54.000 0.006 0.000 0.833 29 D CB 0.230 41.037 40.800 0.011 0.000 0.961 29 D HN 0.611 nan 8.370 nan 0.000 0.470 30 D N -0.436 119.971 120.400 0.013 0.000 2.433 30 D HA 0.232 4.871 4.640 -0.002 0.000 0.236 30 D C -0.345 175.964 176.300 0.015 0.000 1.026 30 D CA -0.332 53.680 54.000 0.019 0.000 0.884 30 D CB 1.711 42.527 40.800 0.028 0.000 1.384 30 D HN -0.263 nan 8.370 nan 0.000 0.477 31 T N 0.549 115.115 114.554 0.019 0.000 2.780 31 T HA 0.372 4.721 4.350 -0.002 0.000 0.294 31 T C -0.154 174.557 174.700 0.020 0.000 0.949 31 T CA -0.397 61.712 62.100 0.016 0.000 1.074 31 T CB 0.834 69.713 68.868 0.018 0.000 0.910 31 T HN 0.198 nan 8.240 nan 0.000 0.501 32 V N 6.589 126.509 119.914 0.011 0.000 2.525 32 V HA 0.773 4.892 4.120 -0.002 0.000 0.299 32 V C -0.788 175.306 176.094 -0.000 0.000 1.034 32 V CA -1.016 61.290 62.300 0.009 0.000 0.863 32 V CB 0.870 32.697 31.823 0.007 0.000 0.999 32 V HN 0.857 nan 8.190 nan 0.000 0.423 33 I N 2.221 122.789 120.570 -0.004 0.000 2.740 33 I HA 0.709 4.878 4.170 -0.002 0.000 0.303 33 I C 0.033 176.137 176.117 -0.022 0.000 1.044 33 I CA -0.833 60.458 61.300 -0.015 0.000 1.064 33 I CB 2.073 40.059 38.000 -0.022 0.000 1.249 33 I HN 0.582 nan 8.210 nan 0.000 0.433 34 E N 2.845 123.030 120.200 -0.025 0.000 2.425 34 E HA 0.047 4.395 4.350 -0.002 0.000 0.258 34 E C -0.468 176.107 176.600 -0.040 0.000 1.151 34 E CA -0.314 56.069 56.400 -0.029 0.000 0.958 34 E CB 0.433 30.118 29.700 -0.024 0.000 0.968 34 E HN 0.490 nan 8.360 nan 0.000 0.451 35 E N 1.886 122.060 120.200 -0.042 0.000 2.529 35 E HA -0.001 4.348 4.350 -0.002 0.000 0.259 35 E C 0.059 176.624 176.600 -0.058 0.000 0.966 35 E CA 0.847 57.215 56.400 -0.054 0.000 0.937 35 E CB 0.207 29.879 29.700 -0.048 0.000 0.923 35 E HN 0.386 nan 8.360 nan 0.000 0.468 36 M N -1.116 118.437 119.600 -0.079 0.000 2.790 36 M HA 0.362 4.841 4.480 -0.002 0.000 0.272 36 M C -1.204 175.021 176.300 -0.125 0.000 1.168 36 M CA -0.891 54.356 55.300 -0.088 0.000 0.829 36 M CB 1.689 34.235 32.600 -0.090 0.000 1.675 36 M HN 0.002 nan 8.290 nan 0.000 0.505 37 S N 1.869 117.502 115.700 -0.111 0.000 2.499 37 S HA 0.806 5.275 4.470 -0.002 0.000 0.279 37 S C -0.637 173.842 174.600 -0.201 0.000 1.219 37 S CA -0.696 57.431 58.200 -0.121 0.000 1.062 37 S CB 0.649 63.815 63.200 -0.057 0.000 0.978 37 S HN 0.509 nan 8.310 nan 0.000 0.489 38 L N 3.499 124.526 121.223 -0.327 0.000 2.371 38 L HA 0.590 4.929 4.340 -0.002 0.000 0.262 38 L C -2.242 174.511 176.870 -0.194 0.000 1.006 38 L CA -2.274 52.323 54.840 -0.404 0.000 0.818 38 L CB 2.108 43.626 42.059 -0.901 0.000 1.354 38 L HN 0.417 nan 8.230 nan 0.000 0.415 39 P HA 0.432 nan 4.420 nan 0.000 0.276 39 P C -0.011 177.397 177.300 0.180 0.000 1.244 39 P CA 0.206 63.338 63.100 0.053 0.000 0.801 39 P CB 1.325 33.044 31.700 0.032 0.000 1.006 40 G N 1.058 109.973 108.800 0.191 0.000 2.698 40 G HA2 -0.146 3.813 3.960 -0.002 0.000 0.225 40 G HA3 -0.146 3.813 3.960 -0.002 0.000 0.225 40 G C -0.773 174.286 174.900 0.265 0.000 1.345 40 G CA -0.804 44.419 45.100 0.204 0.000 0.871 40 G HN 0.712 nan 8.290 nan 0.000 0.540 41 R N -0.155 120.440 120.500 0.158 0.000 2.500 41 R HA 0.564 4.903 4.340 -0.002 0.000 0.275 41 R C 0.405 176.719 176.300 0.023 0.000 1.051 41 R CA 0.018 56.153 56.100 0.057 0.000 1.088 41 R CB 0.898 31.169 30.300 -0.048 0.000 1.063 41 R HN 0.719 nan 8.270 nan 0.000 0.511 42 W N 0.729 121.855 121.300 -0.290 0.000 2.820 42 W HA 0.596 5.254 4.660 -0.003 0.000 0.350 42 W C -1.211 175.152 176.519 -0.260 0.000 1.116 42 W CA -1.070 55.974 57.345 -0.501 0.000 1.146 42 W CB 0.608 29.479 29.460 -0.982 0.000 1.433 42 W HN 0.319 nan 8.180 nan 0.000 0.561 43 K N 1.662 122.086 120.400 0.039 0.000 2.395 43 K HA 0.486 4.805 4.320 -0.002 0.000 0.247 43 K C -2.501 174.220 176.600 0.201 0.000 0.973 43 K CA -1.752 54.518 56.287 -0.028 0.000 0.828 43 K CB 2.639 35.123 32.500 -0.026 0.000 1.272 43 K HN 0.076 nan 8.250 nan 0.000 0.439 44 P HA 0.205 nan 4.420 nan 0.000 0.277 44 P C -1.377 175.997 177.300 0.123 0.000 1.240 44 P CA -0.389 62.833 63.100 0.204 0.000 0.798 44 P CB 1.150 32.911 31.700 0.100 0.000 0.979 45 K N 1.778 122.253 120.400 0.124 0.000 2.542 45 K HA 0.536 4.855 4.320 -0.002 0.000 0.259 45 K C -1.451 175.202 176.600 0.088 0.000 0.932 45 K CA -0.448 55.891 56.287 0.087 0.000 0.820 45 K CB 1.745 34.295 32.500 0.083 0.000 1.345 45 K HN 0.351 nan 8.250 nan 0.000 0.432 46 M N 5.947 125.600 119.600 0.088 0.000 2.227 46 M HA 0.483 4.962 4.480 -0.002 0.000 0.335 46 M C -0.748 175.681 176.300 0.215 0.000 1.053 46 M CA -0.967 54.414 55.300 0.135 0.000 0.973 46 M CB 0.990 33.621 32.600 0.052 0.000 1.623 46 M HN 0.695 nan 8.290 nan 0.000 0.434 47 I N 0.108 120.816 120.570 0.229 0.000 2.797 47 I HA 0.970 5.139 4.170 -0.002 0.000 0.307 47 I C -0.126 176.053 176.117 0.104 0.000 1.033 47 I CA -0.908 60.495 61.300 0.172 0.000 1.071 47 I CB 2.082 40.126 38.000 0.073 0.000 1.255 47 I HN 0.645 nan 8.210 nan 0.000 0.445 48 G N 1.871 110.591 108.800 -0.133 0.000 2.544 48 G HA2 0.683 4.642 3.960 -0.002 0.000 0.313 48 G HA3 0.683 4.642 3.960 -0.002 0.000 0.313 48 G C -0.586 174.129 174.900 -0.308 0.000 1.316 48 G CA -0.564 44.184 45.100 -0.587 0.000 0.944 48 G HN 1.076 nan 8.290 nan 0.000 0.489 49 G N 0.488 109.127 108.800 -0.267 0.000 3.251 49 G HA2 0.529 4.488 3.960 -0.002 0.000 0.248 49 G HA3 0.529 4.488 3.960 -0.002 0.000 0.248 49 G C -0.753 174.055 174.900 -0.155 0.000 1.320 49 G CA -0.904 44.100 45.100 -0.161 0.000 0.982 49 G HN 0.647 nan 8.290 nan 0.000 0.575 50 I N 0.624 121.134 120.570 -0.100 0.000 2.588 50 I HA 0.401 4.570 4.170 -0.002 0.000 0.283 50 I C 1.380 177.452 176.117 -0.075 0.000 1.119 50 I CA 2.205 63.457 61.300 -0.079 0.000 1.419 50 I CB 1.115 39.081 38.000 -0.056 0.000 1.394 50 I HN 1.179 nan 8.210 nan 0.000 0.562 51 G N 3.623 112.383 108.800 -0.066 0.000 2.493 51 G HA2 0.130 4.089 3.960 -0.002 0.000 0.206 51 G HA3 0.130 4.089 3.960 -0.002 0.000 0.206 51 G C 0.639 175.503 174.900 -0.059 0.000 1.109 51 G CA -0.155 44.913 45.100 -0.052 0.000 0.689 51 G HN 1.837 nan 8.290 nan 0.000 0.516 52 G N -0.977 107.750 108.800 -0.121 0.000 2.331 52 G HA2 0.415 4.374 3.960 -0.002 0.000 0.479 52 G HA3 0.415 4.374 3.960 -0.002 0.000 0.479 52 G C -0.438 174.332 174.900 -0.216 0.000 1.262 52 G CA -0.171 44.845 45.100 -0.140 0.000 1.029 52 G HN 1.069 nan 8.290 nan 0.000 0.487 53 F N 0.341 120.292 119.950 0.003 0.000 2.382 53 F HA 0.750 5.277 4.527 -0.000 0.000 0.331 53 F C 1.052 176.854 175.800 0.004 0.000 1.121 53 F CA 0.253 58.256 58.000 0.004 0.000 1.183 53 F CB 1.573 40.577 39.000 0.006 0.000 1.207 53 F HN 0.509 nan 8.300 nan 0.000 0.555 54 M N 3.219 122.955 119.600 0.227 0.000 2.271 54 M HA 0.322 4.801 4.480 -0.002 0.000 0.285 54 M C -1.526 174.847 176.300 0.122 0.000 1.059 54 M CA -0.634 54.739 55.300 0.122 0.000 0.940 54 M CB 1.573 34.207 32.600 0.058 0.000 1.636 54 M HN 0.496 nan 8.290 nan 0.000 0.460 55 K N 3.318 123.769 120.400 0.084 0.000 2.218 55 K HA 0.598 4.917 4.320 -0.002 0.000 0.276 55 K C -0.631 175.988 176.600 0.032 0.000 1.022 55 K CA -0.590 55.737 56.287 0.066 0.000 0.946 55 K CB 1.323 33.859 32.500 0.059 0.000 1.000 55 K HN 0.533 nan 8.250 nan 0.000 0.468 56 V N -0.714 119.216 119.914 0.027 0.000 3.160 56 V HA 0.546 4.665 4.120 -0.002 0.000 0.310 56 V C -0.858 175.196 176.094 -0.067 0.000 1.181 56 V CA -1.398 60.888 62.300 -0.024 0.000 1.047 56 V CB 1.910 33.737 31.823 0.007 0.000 1.068 56 V HN 0.680 nan 8.190 nan 0.000 0.441 57 R N 1.609 121.986 120.500 -0.204 0.000 2.265 57 R HA 0.479 4.818 4.340 -0.002 0.000 0.319 57 R C -0.653 175.602 176.300 -0.076 0.000 1.006 57 R CA -0.400 55.492 56.100 -0.347 0.000 0.880 57 R CB 1.654 31.370 30.300 -0.972 0.000 1.077 57 R HN 0.890 nan 8.270 nan 0.000 0.454 58 Q N 3.454 123.275 119.800 0.036 0.000 2.340 58 Q HA 0.206 4.545 4.340 -0.002 0.000 0.259 58 Q C -1.446 174.537 176.000 -0.029 0.000 0.964 58 Q CA -0.495 55.342 55.803 0.057 0.000 0.900 58 Q CB 0.751 29.537 28.738 0.081 0.000 1.228 58 Q HN 0.508 nan 8.270 nan 0.000 0.449 59 Y N 2.438 122.805 120.300 0.112 0.000 2.331 59 Y HA 0.302 4.851 4.550 -0.001 0.000 0.338 59 Y C -0.165 175.778 175.900 0.073 0.000 0.992 59 Y CA -0.717 57.448 58.100 0.108 0.000 1.121 59 Y CB 1.414 39.919 38.460 0.076 0.000 1.184 59 Y HN 0.593 nan 8.280 nan 0.000 0.469 60 D N 1.704 122.221 120.400 0.195 0.000 2.277 60 D HA 0.175 4.814 4.640 -0.002 0.000 0.250 60 D C -0.195 176.173 176.300 0.114 0.000 1.032 60 D CA -0.372 53.703 54.000 0.125 0.000 0.947 60 D CB 1.355 42.204 40.800 0.082 0.000 1.159 60 D HN 0.584 nan 8.370 nan 0.000 0.460 61 Q N -0.114 119.734 119.800 0.080 0.000 2.468 61 Q HA -0.165 4.174 4.340 -0.002 0.000 0.289 61 Q C -0.732 175.303 176.000 0.059 0.000 1.299 61 Q CA 0.254 56.094 55.803 0.061 0.000 0.838 61 Q CB -0.552 28.218 28.738 0.054 0.000 1.195 61 Q HN 0.351 nan 8.270 nan 0.000 0.456 62 I N 1.215 121.822 120.570 0.061 0.000 2.365 62 I HA 0.229 4.398 4.170 -0.002 0.000 0.291 62 I C 0.963 177.095 176.117 0.025 0.000 1.004 62 I CA -0.330 60.993 61.300 0.039 0.000 1.311 62 I CB 0.872 38.890 38.000 0.031 0.000 1.401 62 I HN 0.170 nan 8.210 nan 0.000 0.491 63 I N 7.165 127.744 120.570 0.015 0.000 2.471 63 I HA 0.241 4.410 4.170 -0.002 0.000 0.286 63 I C 0.157 176.278 176.117 0.006 0.000 1.079 63 I CA 0.292 61.599 61.300 0.012 0.000 1.398 63 I CB 0.618 38.623 38.000 0.009 0.000 1.403 63 I HN 0.443 nan 8.210 nan 0.000 0.530 64 I N 6.412 126.989 120.570 0.012 0.000 2.607 64 I HA 0.308 4.477 4.170 -0.002 0.000 0.290 64 I C -0.804 175.325 176.117 0.021 0.000 1.129 64 I CA -0.460 60.846 61.300 0.011 0.000 1.042 64 I CB 2.094 40.099 38.000 0.009 0.000 1.242 64 I HN 0.631 nan 8.210 nan 0.000 0.421 65 E N 7.786 127.998 120.200 0.020 0.000 2.197 65 E HA 0.525 4.874 4.350 -0.002 0.000 0.281 65 E C -1.536 175.089 176.600 0.041 0.000 0.995 65 E CA -0.616 55.803 56.400 0.032 0.000 0.808 65 E CB 1.355 31.067 29.700 0.020 0.000 1.093 65 E HN 0.574 nan 8.360 nan 0.000 0.394 66 I N 4.091 124.703 120.570 0.070 0.000 2.411 66 I HA 0.330 4.499 4.170 -0.002 0.000 0.284 66 I C 0.235 176.422 176.117 0.117 0.000 1.012 66 I CA -0.495 60.845 61.300 0.066 0.000 1.119 66 I CB 1.735 39.760 38.000 0.042 0.000 1.261 66 I HN 0.811 nan 8.210 nan 0.000 0.448 67 A N 4.710 127.584 122.820 0.089 0.000 2.783 67 A HA -0.097 4.222 4.320 -0.002 0.000 0.292 67 A C 1.521 179.216 177.584 0.186 0.000 1.495 67 A CA 1.089 53.197 52.037 0.119 0.000 0.787 67 A CB -1.851 17.211 19.000 0.104 0.000 1.017 67 A HN 1.893 nan 8.150 nan 0.000 0.516 68 G N -2.874 105.987 108.800 0.102 0.000 2.176 68 G HA2 -0.220 3.739 3.960 -0.002 0.000 0.253 68 G HA3 -0.220 3.739 3.960 -0.002 0.000 0.253 68 G C -0.107 174.739 174.900 -0.091 0.000 0.979 68 G CA 0.954 46.055 45.100 0.002 0.000 0.641 68 G HN 1.699 nan 8.290 nan 0.000 0.530 69 H N 0.638 119.710 119.070 0.003 0.000 2.467 69 H HA 0.600 5.155 4.556 -0.002 0.000 0.326 69 H C 0.312 175.642 175.328 0.003 0.000 1.094 69 H CA -0.312 55.738 56.048 0.003 0.000 1.253 69 H CB 1.034 30.798 29.762 0.004 0.000 1.439 69 H HN 0.225 nan 8.280 nan 0.000 0.479 70 K N 1.938 122.390 120.400 0.086 0.000 2.276 70 K HA 0.635 4.954 4.320 -0.002 0.000 0.283 70 K C -0.522 176.115 176.600 0.062 0.000 1.044 70 K CA -0.446 55.873 56.287 0.054 0.000 0.944 70 K CB 1.122 33.637 32.500 0.025 0.000 1.012 70 K HN 0.641 nan 8.250 nan 0.000 0.472 71 A N 3.519 126.367 122.820 0.047 0.000 2.454 71 A HA 0.776 5.095 4.320 -0.002 0.000 0.302 71 A C -1.027 176.575 177.584 0.030 0.000 1.079 71 A CA -0.856 51.204 52.037 0.039 0.000 0.731 71 A CB 0.960 19.981 19.000 0.036 0.000 1.299 71 A HN 0.692 nan 8.150 nan 0.000 0.413 72 I N 1.181 121.768 120.570 0.029 0.000 2.529 72 I HA 0.632 4.801 4.170 -0.002 0.000 0.284 72 I C 0.323 176.459 176.117 0.032 0.000 1.088 72 I CA -0.151 61.166 61.300 0.029 0.000 1.062 72 I CB 1.949 39.964 38.000 0.026 0.000 1.218 72 I HN 1.007 nan 8.210 nan 0.000 0.442 73 G N 3.248 112.070 108.800 0.037 0.000 2.428 73 G HA2 0.338 4.297 3.960 -0.002 0.000 0.305 73 G HA3 0.338 4.297 3.960 -0.002 0.000 0.305 73 G C -1.256 173.677 174.900 0.055 0.000 1.260 73 G CA -0.468 44.657 45.100 0.042 0.000 0.853 73 G HN 0.275 nan 8.290 nan 0.000 0.480 74 T N 0.398 114.986 114.554 0.057 0.000 2.851 74 T HA 0.508 4.857 4.350 -0.002 0.000 0.298 74 T C -0.229 174.516 174.700 0.075 0.000 0.977 74 T CA 0.060 62.205 62.100 0.076 0.000 1.126 74 T CB 1.277 70.185 68.868 0.066 0.000 0.916 74 T HN 0.557 nan 8.240 nan 0.000 0.529 75 V N 5.225 125.203 119.914 0.107 0.000 2.483 75 V HA 0.396 4.515 4.120 -0.002 0.000 0.297 75 V C -0.152 176.024 176.094 0.137 0.000 1.027 75 V CA -0.885 61.471 62.300 0.093 0.000 0.855 75 V CB 1.523 33.383 31.823 0.060 0.000 0.995 75 V HN 0.720 nan 8.190 nan 0.000 0.424 76 L N 5.184 126.462 121.223 0.091 0.000 2.292 76 L HA 0.640 4.979 4.340 -0.002 0.000 0.284 76 L C -0.516 176.391 176.870 0.061 0.000 1.065 76 L CA -0.663 54.227 54.840 0.084 0.000 0.806 76 L CB 1.605 43.696 42.059 0.053 0.000 1.175 76 L HN 0.333 nan 8.230 nan 0.000 0.431 77 V N 2.191 122.140 119.914 0.058 0.000 2.448 77 V HA 0.918 5.037 4.120 -0.002 0.000 0.295 77 V C 0.353 176.422 176.094 -0.042 0.000 1.025 77 V CA -0.265 62.040 62.300 0.009 0.000 0.859 77 V CB 1.368 33.209 31.823 0.030 0.000 0.988 77 V HN 0.998 nan 8.190 nan 0.000 0.431 78 G N 5.081 113.858 108.800 -0.038 0.000 2.441 78 G HA2 0.500 4.459 3.960 -0.002 0.000 0.294 78 G HA3 0.500 4.459 3.960 -0.002 0.000 0.294 78 G C -3.231 171.652 174.900 -0.028 0.000 1.393 78 G CA -0.684 44.391 45.100 -0.042 0.000 0.796 78 G HN 0.378 nan 8.290 nan 0.000 0.494 79 P HA 0.188 nan 4.420 nan 0.000 0.226 79 P C 0.258 177.551 177.300 -0.012 0.000 1.783 79 P CA 0.219 63.309 63.100 -0.017 0.000 0.980 79 P CB -0.002 31.691 31.700 -0.012 0.000 1.967 80 T N 2.029 116.576 114.554 -0.013 0.000 2.910 80 T HA 0.280 4.629 4.350 -0.002 0.000 0.293 80 T C -1.294 173.399 174.700 -0.012 0.000 1.015 80 T CA -1.853 60.240 62.100 -0.012 0.000 1.094 80 T CB 0.590 69.451 68.868 -0.011 0.000 0.968 80 T HN 0.029 nan 8.240 nan 0.000 0.521 81 P HA 0.163 nan 4.420 nan 0.000 0.229 81 P C -0.019 177.275 177.300 -0.011 0.000 1.160 81 P CA 0.313 63.407 63.100 -0.011 0.000 0.777 81 P CB 0.234 31.927 31.700 -0.012 0.000 0.814 82 V N -0.304 119.603 119.914 -0.011 0.000 3.012 82 V HA 0.343 4.462 4.120 -0.002 0.000 0.307 82 V C -1.398 174.690 176.094 -0.011 0.000 1.166 82 V CA -1.134 61.160 62.300 -0.010 0.000 0.974 82 V CB 2.256 34.073 31.823 -0.010 0.000 1.040 82 V HN -0.209 nan 8.190 nan 0.000 0.428 83 N N 4.645 123.339 118.700 -0.010 0.000 2.468 83 N HA 0.403 5.141 4.740 -0.002 0.000 0.265 83 N C -0.731 174.775 175.510 -0.008 0.000 1.199 83 N CA 0.399 53.443 53.050 -0.010 0.000 0.928 83 N CB 0.930 39.411 38.487 -0.010 0.000 1.059 83 N HN 0.564 nan 8.380 nan 0.000 0.467 84 I N 2.922 123.488 120.570 -0.007 0.000 2.436 84 I HA 0.275 4.444 4.170 -0.002 0.000 0.289 84 I C -0.303 175.812 176.117 -0.004 0.000 1.010 84 I CA -0.720 60.576 61.300 -0.007 0.000 1.098 84 I CB 1.702 39.697 38.000 -0.008 0.000 1.266 84 I HN 0.181 nan 8.210 nan 0.000 0.434 85 I N 5.626 126.193 120.570 -0.004 0.000 2.297 85 I HA 0.371 4.540 4.170 -0.002 0.000 0.291 85 I C 0.830 176.944 176.117 -0.004 0.000 1.033 85 I CA -0.042 61.256 61.300 -0.003 0.000 1.253 85 I CB 0.406 38.404 38.000 -0.004 0.000 1.396 85 I HN 0.606 nan 8.210 nan 0.000 0.476 86 G N 5.681 114.481 108.800 -0.000 0.000 2.537 86 G HA2 0.385 4.344 3.960 -0.002 0.000 0.297 86 G HA3 0.385 4.344 3.960 -0.002 0.000 0.297 86 G C 0.863 175.763 174.900 -0.000 0.000 1.310 86 G CA -0.530 44.569 45.100 -0.001 0.000 1.027 86 G HN 0.560 nan 8.290 nan 0.000 0.505 87 R N -0.476 120.024 120.500 0.000 0.000 2.152 87 R HA -0.136 4.203 4.340 -0.002 0.000 0.232 87 R C 2.384 178.686 176.300 0.003 0.000 1.117 87 R CA 1.575 57.675 56.100 -0.001 0.000 0.981 87 R CB -0.339 29.961 30.300 0.001 0.000 0.870 87 R HN 0.810 nan 8.270 nan 0.000 0.451 88 N N 0.616 119.321 118.700 0.008 0.000 2.149 88 N HA -0.191 4.548 4.740 -0.002 0.000 0.188 88 N C 1.529 177.047 175.510 0.012 0.000 1.019 88 N CA 1.264 54.322 53.050 0.013 0.000 0.857 88 N CB -0.228 38.271 38.487 0.020 0.000 0.997 88 N HN 0.193 nan 8.380 nan 0.000 0.426 89 L N -0.425 120.803 121.223 0.009 0.000 2.408 89 L HA 0.205 4.544 4.340 -0.002 0.000 0.215 89 L C 2.100 178.968 176.870 -0.003 0.000 1.081 89 L CA -0.009 54.836 54.840 0.008 0.000 0.840 89 L CB -0.170 41.896 42.059 0.012 0.000 1.002 89 L HN 0.177 nan 8.230 nan 0.000 0.468 90 L N 0.260 121.478 121.223 -0.010 0.000 2.083 90 L HA -0.188 4.151 4.340 -0.002 0.000 0.209 90 L C 2.839 179.694 176.870 -0.024 0.000 1.083 90 L CA 1.957 56.783 54.840 -0.023 0.000 0.752 90 L CB -1.000 41.046 42.059 -0.022 0.000 0.899 90 L HN 0.448 nan 8.230 nan 0.000 0.433 91 T N -3.460 111.087 114.554 -0.012 0.000 2.833 91 T HA -0.229 4.120 4.350 -0.002 0.000 0.269 91 T C 1.754 176.451 174.700 -0.006 0.000 1.054 91 T CA 0.994 63.088 62.100 -0.009 0.000 1.135 91 T CB -0.272 68.595 68.868 -0.002 0.000 0.869 91 T HN 0.385 nan 8.240 nan 0.000 0.466 92 Q N 0.865 120.665 119.800 0.000 0.000 2.224 92 Q HA 0.090 4.429 4.340 -0.002 0.000 0.203 92 Q C 2.338 178.345 176.000 0.012 0.000 0.970 92 Q CA 1.320 57.129 55.803 0.011 0.000 0.865 92 Q CB -0.366 28.384 28.738 0.019 0.000 0.922 92 Q HN 0.854 nan 8.270 nan 0.000 0.445 93 I N -4.221 116.340 120.570 -0.016 0.000 3.883 93 I HA 0.355 4.524 4.170 -0.002 0.000 0.326 93 I C 0.800 176.855 176.117 -0.102 0.000 1.283 93 I CA 0.551 61.817 61.300 -0.057 0.000 1.161 93 I CB 0.108 38.025 38.000 -0.138 0.000 1.012 93 I HN 0.137 nan 8.210 nan 0.000 0.421 94 G N 1.759 110.528 108.800 -0.052 0.000 2.137 94 G HA2 -0.190 3.769 3.960 -0.002 0.000 0.237 94 G HA3 -0.190 3.769 3.960 -0.002 0.000 0.237 94 G C 0.304 175.169 174.900 -0.058 0.000 1.002 94 G CA -0.006 45.069 45.100 -0.042 0.000 0.702 94 G HN 0.927 nan 8.290 nan 0.000 0.515 95 A N 0.156 122.936 122.820 -0.067 0.000 2.401 95 A HA 0.852 5.171 4.320 -0.002 0.000 0.259 95 A C 0.759 178.323 177.584 -0.034 0.000 1.103 95 A CA 1.022 53.023 52.037 -0.060 0.000 0.789 95 A CB 0.596 19.558 19.000 -0.063 0.000 1.035 95 A HN 1.860 nan 8.150 nan 0.000 0.491 96 T N 0.051 114.588 114.554 -0.028 0.000 2.906 96 T HA 0.665 5.014 4.350 -0.002 0.000 0.295 96 T C -0.537 174.161 174.700 -0.004 0.000 1.075 96 T CA -0.709 61.382 62.100 -0.016 0.000 1.005 96 T CB 0.853 69.709 68.868 -0.021 0.000 1.136 96 T HN 0.431 nan 8.240 nan 0.000 0.498 97 L N 2.228 123.458 121.223 0.012 0.000 2.307 97 L HA 0.554 4.893 4.340 -0.002 0.000 0.282 97 L C 0.138 177.035 176.870 0.045 0.000 1.051 97 L CA -0.784 54.086 54.840 0.049 0.000 0.804 97 L CB 0.945 43.060 42.059 0.094 0.000 1.197 97 L HN 0.689 nan 8.230 nan 0.000 0.431 98 N N 3.592 122.339 118.700 0.078 0.000 2.260 98 N HA 0.628 5.367 4.740 -0.002 0.000 0.293 98 N C -1.265 174.325 175.510 0.134 0.000 1.058 98 N CA -0.323 52.733 53.050 0.009 0.000 0.824 98 N CB 2.826 41.308 38.487 -0.008 0.000 1.551 98 N HN 0.399 nan 8.380 nan 0.000 0.475 99 F N 0.000 119.938 119.950 -0.021 0.000 2.286 99 F HA 0.000 4.526 4.527 -0.002 0.000 0.279 99 F CA 0.000 57.988 58.000 -0.019 0.000 1.383 99 F CB 0.000 38.982 39.000 -0.030 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574