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 3bva_1_B DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTIKIGGQLK EALLNTGADD TVIEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD 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 0.022 0.000 1.155 1 P CA 0.000 63.123 63.100 0.038 0.000 0.800 1 P CB 0.000 31.726 31.700 0.043 0.000 0.726 2 Q N 0.888 120.705 119.800 0.028 0.000 2.341 2 Q HA 0.632 4.970 4.340 -0.004 0.000 0.268 2 Q C -1.092 174.929 176.000 0.035 0.000 1.013 2 Q CA -0.602 55.218 55.803 0.028 0.000 0.798 2 Q CB 0.909 29.669 28.738 0.036 0.000 1.253 2 Q HN 0.372 nan 8.270 nan 0.000 0.457 3 I N 4.264 124.849 120.570 0.026 0.000 2.330 3 I HA 0.264 4.431 4.170 -0.004 0.000 0.289 3 I C 0.655 176.789 176.117 0.028 0.000 1.001 3 I CA -0.707 60.611 61.300 0.030 0.000 1.193 3 I CB 1.570 39.578 38.000 0.013 0.000 1.345 3 I HN 0.695 nan 8.210 nan 0.000 0.461 4 T N 3.688 118.277 114.554 0.060 0.000 2.788 4 T HA 0.475 4.822 4.350 -0.004 0.000 0.280 4 T C 0.436 175.116 174.700 -0.033 0.000 0.984 4 T CA -0.520 61.605 62.100 0.042 0.000 0.972 4 T CB 1.340 70.342 68.868 0.224 0.000 1.039 4 T HN 0.509 nan 8.240 nan 0.000 0.530 5 L N -0.511 120.574 121.223 -0.231 0.000 3.122 5 L HA 0.339 4.677 4.340 -0.004 0.000 0.274 5 L C 1.015 177.715 176.870 -0.283 0.000 1.222 5 L CA -0.565 54.128 54.840 -0.244 0.000 1.028 5 L CB -0.081 41.813 42.059 -0.275 0.000 1.386 5 L HN 0.754 nan 8.230 nan 0.000 0.578 6 W N 1.139 122.434 121.300 -0.009 0.000 2.425 6 W HA -0.029 4.629 4.660 -0.003 0.000 0.277 6 W C 1.011 177.524 176.519 -0.009 0.000 1.231 6 W CA 0.374 57.713 57.345 -0.010 0.000 1.248 6 W CB 0.066 29.522 29.460 -0.007 0.000 1.117 6 W HN -0.017 nan 8.180 nan 0.000 0.568 7 K N -0.071 120.434 120.400 0.175 0.000 2.295 7 K HA 0.445 4.763 4.320 -0.004 0.000 0.239 7 K C -0.140 176.484 176.600 0.039 0.000 0.991 7 K CA -1.196 55.148 56.287 0.095 0.000 0.845 7 K CB 1.453 34.009 32.500 0.094 0.000 1.197 7 K HN -0.343 nan 8.250 nan 0.000 0.441 8 R N 2.072 122.586 120.500 0.023 0.000 2.585 8 R HA 0.019 4.356 4.340 -0.004 0.000 0.275 8 R C -1.947 174.356 176.300 0.006 0.000 1.018 8 R CA -0.947 55.155 56.100 0.004 0.000 1.072 8 R CB -0.007 30.294 30.300 0.003 0.000 0.953 8 R HN 0.313 nan 8.270 nan 0.000 0.419 9 P HA 0.070 nan 4.420 nan 0.000 0.231 9 P C -0.762 176.538 177.300 0.000 0.000 1.811 9 P CA 0.147 63.247 63.100 -0.001 0.000 1.051 9 P CB 0.116 31.808 31.700 -0.013 0.000 1.951 10 L N 2.648 123.875 121.223 0.006 0.000 2.326 10 L HA 0.455 4.793 4.340 -0.004 0.000 0.278 10 L C 0.901 177.776 176.870 0.009 0.000 1.092 10 L CA -0.714 54.130 54.840 0.006 0.000 0.810 10 L CB 1.464 43.527 42.059 0.007 0.000 1.153 10 L HN 0.106 nan 8.230 nan 0.000 0.439 11 V N -0.785 119.134 119.914 0.008 0.000 3.102 11 V HA 0.610 4.727 4.120 -0.004 0.000 0.312 11 V C -0.111 175.991 176.094 0.012 0.000 1.135 11 V CA -0.680 61.628 62.300 0.013 0.000 1.022 11 V CB 1.898 33.730 31.823 0.015 0.000 1.056 11 V HN 0.633 nan 8.190 nan 0.000 0.436 12 T N 4.033 118.597 114.554 0.016 0.000 2.856 12 T HA 0.669 5.017 4.350 -0.004 0.000 0.292 12 T C 0.029 174.739 174.700 0.017 0.000 0.980 12 T CA 0.122 62.230 62.100 0.014 0.000 1.091 12 T CB 0.543 69.419 68.868 0.013 0.000 0.936 12 T HN 0.938 nan 8.240 nan 0.000 0.503 13 I N -0.292 120.284 120.570 0.010 0.000 2.910 13 I HA 0.804 4.972 4.170 -0.004 0.000 0.310 13 I C -0.645 175.475 176.117 0.005 0.000 1.043 13 I CA -1.300 60.006 61.300 0.011 0.000 1.053 13 I CB 2.178 40.182 38.000 0.007 0.000 1.242 13 I HN 0.379 nan 8.210 nan 0.000 0.452 14 K N 4.394 124.797 120.400 0.005 0.000 2.471 14 K HA 0.736 5.054 4.320 -0.004 0.000 0.252 14 K C -1.868 174.729 176.600 -0.006 0.000 0.938 14 K CA -0.528 55.758 56.287 -0.002 0.000 0.796 14 K CB 1.775 34.275 32.500 0.000 0.000 1.161 14 K HN 0.779 nan 8.250 nan 0.000 0.425 15 I N 2.658 123.219 120.570 -0.015 0.000 2.607 15 I HA 0.289 4.456 4.170 -0.004 0.000 0.290 15 I C 0.547 176.645 176.117 -0.032 0.000 1.129 15 I CA -0.796 60.489 61.300 -0.025 0.000 1.042 15 I CB 2.232 40.210 38.000 -0.037 0.000 1.242 15 I HN 0.919 nan 8.210 nan 0.000 0.421 16 G N 3.830 112.610 108.800 -0.034 0.000 2.225 16 G HA2 -0.108 3.850 3.960 -0.004 0.000 0.267 16 G HA3 -0.108 3.850 3.960 -0.004 0.000 0.267 16 G C 1.008 175.893 174.900 -0.025 0.000 1.024 16 G CA 0.644 45.723 45.100 -0.036 0.000 0.784 16 G HN 1.756 nan 8.290 nan 0.000 0.507 17 G N -2.055 106.735 108.800 -0.018 0.000 2.162 17 G HA2 -0.254 3.703 3.960 -0.004 0.000 0.260 17 G HA3 -0.254 3.703 3.960 -0.004 0.000 0.260 17 G C 0.189 175.081 174.900 -0.013 0.000 0.976 17 G CA 1.233 46.325 45.100 -0.013 0.000 0.655 17 G HN 1.207 nan 8.290 nan 0.000 0.533 18 Q N -0.536 119.254 119.800 -0.016 0.000 2.312 18 Q HA 0.692 5.030 4.340 -0.004 0.000 0.263 18 Q C 0.270 176.262 176.000 -0.013 0.000 0.995 18 Q CA -0.821 54.973 55.803 -0.015 0.000 0.853 18 Q CB 1.852 30.578 28.738 -0.020 0.000 1.300 18 Q HN 0.330 nan 8.270 nan 0.000 0.448 19 L N 2.421 123.638 121.223 -0.009 0.000 2.349 19 L HA 0.452 4.789 4.340 -0.004 0.000 0.275 19 L C -0.095 176.771 176.870 -0.008 0.000 1.115 19 L CA -0.032 54.805 54.840 -0.006 0.000 0.820 19 L CB 0.455 42.512 42.059 -0.003 0.000 1.135 19 L HN 0.468 nan 8.230 nan 0.000 0.445 20 K N 1.938 122.334 120.400 -0.007 0.000 2.509 20 K HA 0.479 4.796 4.320 -0.004 0.000 0.266 20 K C -1.234 175.363 176.600 -0.004 0.000 0.987 20 K CA -1.041 55.242 56.287 -0.008 0.000 0.868 20 K CB 2.325 34.817 32.500 -0.012 0.000 1.421 20 K HN 0.328 nan 8.250 nan 0.000 0.444 21 E N 0.743 120.941 120.200 -0.004 0.000 2.204 21 E HA 0.622 4.969 4.350 -0.004 0.000 0.276 21 E C -1.101 175.497 176.600 -0.003 0.000 0.974 21 E CA -0.498 55.902 56.400 -0.001 0.000 0.815 21 E CB 1.987 31.686 29.700 -0.001 0.000 1.119 21 E HN 0.673 nan 8.360 nan 0.000 0.393 22 A N 2.290 125.109 122.820 -0.001 0.000 2.587 22 A HA 0.535 4.852 4.320 -0.004 0.000 0.293 22 A C -1.555 176.026 177.584 -0.004 0.000 1.087 22 A CA -0.711 51.324 52.037 -0.004 0.000 0.692 22 A CB 1.204 20.202 19.000 -0.003 0.000 1.291 22 A HN 0.416 nan 8.150 nan 0.000 0.407 23 L N 1.602 122.821 121.223 -0.007 0.000 2.265 23 L HA 0.509 4.847 4.340 -0.004 0.000 0.288 23 L C -0.615 176.249 176.870 -0.011 0.000 1.058 23 L CA -0.216 54.618 54.840 -0.009 0.000 0.809 23 L CB 0.506 42.557 42.059 -0.012 0.000 1.179 23 L HN 0.584 nan 8.230 nan 0.000 0.429 24 L N 5.558 126.773 121.223 -0.013 0.000 2.433 24 L HA 0.238 4.575 4.340 -0.004 0.000 0.275 24 L C 0.064 176.922 176.870 -0.019 0.000 1.128 24 L CA 0.056 54.886 54.840 -0.016 0.000 0.875 24 L CB -0.030 42.018 42.059 -0.019 0.000 1.171 24 L HN 0.642 nan 8.230 nan 0.000 0.463 25 N N 1.642 120.332 118.700 -0.017 0.000 2.617 25 N HA 0.093 4.830 4.740 -0.004 0.000 0.263 25 N C 0.844 176.344 175.510 -0.017 0.000 1.074 25 N CA -0.281 52.758 53.050 -0.019 0.000 0.841 25 N CB 1.347 39.824 38.487 -0.017 0.000 1.221 25 N HN 0.600 nan 8.380 nan 0.000 0.529 26 T N -1.173 113.370 114.554 -0.018 0.000 3.007 26 T HA -0.015 4.333 4.350 -0.004 0.000 0.270 26 T C 1.560 176.252 174.700 -0.012 0.000 1.107 26 T CA 1.016 63.109 62.100 -0.012 0.000 1.118 26 T CB -0.126 68.737 68.868 -0.009 0.000 0.889 26 T HN 0.351 nan 8.240 nan 0.000 0.506 27 G N 0.569 109.359 108.800 -0.018 0.000 3.088 27 G HA2 0.513 4.471 3.960 -0.004 0.000 0.212 27 G HA3 0.513 4.471 3.960 -0.004 0.000 0.212 27 G C 0.348 175.238 174.900 -0.016 0.000 1.173 27 G CA 0.013 45.101 45.100 -0.019 0.000 0.779 27 G HN 0.833 nan 8.290 nan 0.000 0.540 28 A N 0.224 123.036 122.820 -0.012 0.000 2.303 28 A HA 0.553 4.870 4.320 -0.004 0.000 0.320 28 A C 0.597 178.181 177.584 -0.001 0.000 1.192 28 A CA -0.526 51.506 52.037 -0.008 0.000 0.821 28 A CB 1.072 20.067 19.000 -0.008 0.000 1.188 28 A HN 0.029 nan 8.150 nan 0.000 0.492 29 D N 0.860 121.263 120.400 0.005 0.000 2.144 29 D HA -0.040 4.598 4.640 -0.004 0.000 0.200 29 D C -0.019 176.289 176.300 0.014 0.000 0.978 29 D CA 1.592 55.599 54.000 0.011 0.000 0.833 29 D CB 0.267 41.077 40.800 0.017 0.000 0.961 29 D HN 0.629 nan 8.370 nan 0.000 0.470 30 D N -0.766 119.643 120.400 0.015 0.000 2.493 30 D HA 0.257 4.894 4.640 -0.004 0.000 0.239 30 D C -0.434 175.876 176.300 0.016 0.000 1.049 30 D CA -0.380 53.632 54.000 0.020 0.000 1.008 30 D CB 1.678 42.494 40.800 0.028 0.000 1.398 30 D HN -0.276 nan 8.370 nan 0.000 0.513 31 T N 0.581 115.147 114.554 0.021 0.000 2.767 31 T HA 0.467 4.814 4.350 -0.004 0.000 0.288 31 T C -0.174 174.539 174.700 0.021 0.000 0.963 31 T CA -0.447 61.664 62.100 0.017 0.000 1.019 31 T CB 0.851 69.731 68.868 0.019 0.000 0.923 31 T HN 0.053 nan 8.240 nan 0.000 0.468 32 V N 5.746 125.667 119.914 0.011 0.000 2.525 32 V HA 0.566 4.684 4.120 -0.004 0.000 0.299 32 V C -0.105 175.989 176.094 -0.000 0.000 1.034 32 V CA -1.039 61.266 62.300 0.010 0.000 0.863 32 V CB 1.377 33.203 31.823 0.005 0.000 0.999 32 V HN 0.873 nan 8.190 nan 0.000 0.423 33 I N 0.251 120.819 120.570 -0.003 0.000 2.603 33 I HA 0.737 4.904 4.170 -0.004 0.000 0.300 33 I C 0.100 176.204 176.117 -0.022 0.000 1.017 33 I CA -0.761 60.530 61.300 -0.015 0.000 1.098 33 I CB 2.003 39.990 38.000 -0.021 0.000 1.279 33 I HN 0.563 nan 8.210 nan 0.000 0.437 34 E N 2.434 122.619 120.200 -0.024 0.000 2.438 34 E HA -0.036 4.311 4.350 -0.004 0.000 0.261 34 E C -0.347 176.230 176.600 -0.038 0.000 1.103 34 E CA -0.098 56.285 56.400 -0.028 0.000 0.959 34 E CB 0.365 30.050 29.700 -0.024 0.000 0.958 34 E HN 0.599 nan 8.360 nan 0.000 0.447 35 E N 2.216 122.392 120.200 -0.041 0.000 2.765 35 E HA -0.055 4.293 4.350 -0.004 0.000 0.256 35 E C -0.667 175.900 176.600 -0.055 0.000 0.935 35 E CA 0.908 57.277 56.400 -0.052 0.000 0.954 35 E CB 0.042 29.715 29.700 -0.045 0.000 0.908 35 E HN 0.445 nan 8.360 nan 0.000 0.500 36 M N 1.430 120.985 119.600 -0.074 0.000 2.949 36 M HA 0.388 4.865 4.480 -0.004 0.000 0.270 36 M C -0.986 175.245 176.300 -0.114 0.000 1.221 36 M CA -0.993 54.257 55.300 -0.083 0.000 0.818 36 M CB 1.529 34.078 32.600 -0.086 0.000 1.635 36 M HN 0.262 nan 8.290 nan 0.000 0.492 37 S N 1.253 116.888 115.700 -0.108 0.000 2.499 37 S HA 0.783 5.250 4.470 -0.004 0.000 0.279 37 S C -1.029 173.449 174.600 -0.203 0.000 1.219 37 S CA -0.561 57.564 58.200 -0.124 0.000 1.062 37 S CB 0.378 63.539 63.200 -0.065 0.000 0.978 37 S HN 0.651 nan 8.310 nan 0.000 0.489 38 L N 4.725 125.747 121.223 -0.334 0.000 2.371 38 L HA 0.627 4.965 4.340 -0.004 0.000 0.262 38 L C -2.118 174.614 176.870 -0.230 0.000 1.006 38 L CA -2.260 52.321 54.840 -0.433 0.000 0.818 38 L CB 2.471 43.958 42.059 -0.955 0.000 1.354 38 L HN 0.579 nan 8.230 nan 0.000 0.415 39 P HA 0.452 nan 4.420 nan 0.000 0.276 39 P C -0.053 177.351 177.300 0.175 0.000 1.244 39 P CA 0.158 63.285 63.100 0.044 0.000 0.801 39 P CB 1.349 33.065 31.700 0.027 0.000 1.006 40 G N 0.911 109.825 108.800 0.189 0.000 2.728 40 G HA2 -0.148 3.810 3.960 -0.004 0.000 0.294 40 G HA3 -0.148 3.810 3.960 -0.004 0.000 0.294 40 G C -0.741 174.326 174.900 0.279 0.000 1.342 40 G CA -0.822 44.402 45.100 0.208 0.000 0.866 40 G HN 0.711 nan 8.290 nan 0.000 0.534 41 R N -0.196 120.405 120.500 0.169 0.000 2.531 41 R HA 0.525 4.863 4.340 -0.004 0.000 0.273 41 R C 0.461 176.784 176.300 0.040 0.000 1.070 41 R CA 0.171 56.314 56.100 0.071 0.000 1.112 41 R CB 0.766 31.043 30.300 -0.039 0.000 1.049 41 R HN 0.713 nan 8.270 nan 0.000 0.508 42 W N 0.949 122.087 121.300 -0.269 0.000 2.799 42 W HA 0.572 5.229 4.660 -0.005 0.000 0.349 42 W C -1.272 175.092 176.519 -0.258 0.000 1.100 42 W CA -1.059 55.988 57.345 -0.496 0.000 1.174 42 W CB 0.674 29.566 29.460 -0.947 0.000 1.427 42 W HN 0.333 nan 8.180 nan 0.000 0.547 43 K N 1.986 122.397 120.400 0.019 0.000 2.328 43 K HA 0.495 4.812 4.320 -0.004 0.000 0.246 43 K C -2.493 174.220 176.600 0.187 0.000 0.955 43 K CA -1.751 54.510 56.287 -0.043 0.000 0.817 43 K CB 2.557 35.037 32.500 -0.034 0.000 1.208 43 K HN 0.098 nan 8.250 nan 0.000 0.432 44 P HA 0.213 nan 4.420 nan 0.000 0.282 44 P C -1.412 175.964 177.300 0.127 0.000 1.249 44 P CA -0.398 62.833 63.100 0.218 0.000 0.806 44 P CB 1.099 32.871 31.700 0.121 0.000 0.984 45 K N 1.891 122.367 120.400 0.127 0.000 2.523 45 K HA 0.533 4.851 4.320 -0.004 0.000 0.257 45 K C -1.331 175.320 176.600 0.084 0.000 0.932 45 K CA -0.901 55.437 56.287 0.085 0.000 0.812 45 K CB 1.802 34.348 32.500 0.076 0.000 1.326 45 K HN 0.299 nan 8.250 nan 0.000 0.433 46 M N 5.902 125.550 119.600 0.080 0.000 2.238 46 M HA 0.497 4.974 4.480 -0.004 0.000 0.350 46 M C -1.022 175.370 176.300 0.153 0.000 1.138 46 M CA -0.614 54.752 55.300 0.109 0.000 1.040 46 M CB 0.864 33.505 32.600 0.069 0.000 1.639 46 M HN 0.545 nan 8.290 nan 0.000 0.451 47 I N 0.976 121.656 120.570 0.183 0.000 2.892 47 I HA 1.040 5.208 4.170 -0.004 0.000 0.306 47 I C -0.275 175.940 176.117 0.163 0.000 1.078 47 I CA -1.001 60.395 61.300 0.160 0.000 1.032 47 I CB 2.266 40.310 38.000 0.074 0.000 1.229 47 I HN 0.683 nan 8.210 nan 0.000 0.435 48 G N 1.220 110.030 108.800 0.017 0.000 2.482 48 G HA2 0.762 4.719 3.960 -0.004 0.000 0.317 48 G HA3 0.762 4.719 3.960 -0.004 0.000 0.317 48 G C -0.787 173.959 174.900 -0.256 0.000 1.241 48 G CA -0.601 44.268 45.100 -0.385 0.000 0.967 48 G HN 1.098 nan 8.290 nan 0.000 0.482 49 G N -0.268 108.340 108.800 -0.319 0.000 3.021 49 G HA2 0.436 4.394 3.960 -0.004 0.000 0.290 49 G HA3 0.436 4.394 3.960 -0.004 0.000 0.290 49 G C 0.602 175.381 174.900 -0.201 0.000 1.291 49 G CA -0.351 44.633 45.100 -0.194 0.000 0.834 49 G HN 0.608 nan 8.290 nan 0.000 0.564 50 I N 0.664 121.156 120.570 -0.129 0.000 2.264 50 I HA 0.005 4.173 4.170 -0.004 0.000 0.248 50 I C 2.340 178.389 176.117 -0.113 0.000 1.111 50 I CA 2.498 63.735 61.300 -0.105 0.000 1.382 50 I CB -0.204 37.754 38.000 -0.070 0.000 1.060 50 I HN 0.475 nan 8.210 nan 0.000 0.418 51 G N -1.203 107.526 108.800 -0.119 0.000 2.986 51 G HA2 0.530 4.487 3.960 -0.004 0.000 0.213 51 G HA3 0.530 4.487 3.960 -0.004 0.000 0.213 51 G C 0.668 175.499 174.900 -0.116 0.000 1.156 51 G CA 0.442 45.486 45.100 -0.094 0.000 0.763 51 G HN 0.830 nan 8.290 nan 0.000 0.547 52 G N -0.881 107.779 108.800 -0.233 0.000 2.302 52 G HA2 0.255 4.212 3.960 -0.004 0.000 0.264 52 G HA3 0.255 4.212 3.960 -0.004 0.000 0.264 52 G C -1.440 173.143 174.900 -0.529 0.000 1.335 52 G CA -1.099 43.821 45.100 -0.300 0.000 0.982 52 G HN 0.146 nan 8.290 nan 0.000 0.473 53 F N 0.829 120.780 119.950 0.002 0.000 2.492 53 F HA 0.819 5.346 4.527 -0.001 0.000 0.327 53 F C 0.894 176.696 175.800 0.004 0.000 1.079 53 F CA -0.605 57.397 58.000 0.004 0.000 0.967 53 F CB 1.985 40.989 39.000 0.006 0.000 1.169 53 F HN 0.629 nan 8.300 nan 0.000 0.472 54 I N -1.019 119.653 120.570 0.170 0.000 2.934 54 I HA 0.594 4.761 4.170 -0.004 0.000 0.306 54 I C -1.475 174.705 176.117 0.106 0.000 1.110 54 I CA -1.236 60.128 61.300 0.106 0.000 1.019 54 I CB 2.441 40.468 38.000 0.045 0.000 1.227 54 I HN 0.445 nan 8.210 nan 0.000 0.434 55 K N 3.880 124.324 120.400 0.074 0.000 2.205 55 K HA 0.649 4.966 4.320 -0.004 0.000 0.279 55 K C -0.526 176.090 176.600 0.027 0.000 1.027 55 K CA -0.726 55.599 56.287 0.062 0.000 0.932 55 K CB 1.985 34.523 32.500 0.063 0.000 1.032 55 K HN 0.599 nan 8.250 nan 0.000 0.466 56 V N -0.795 119.135 119.914 0.027 0.000 3.141 56 V HA 0.550 4.668 4.120 -0.004 0.000 0.312 56 V C -0.820 175.240 176.094 -0.056 0.000 1.157 56 V CA -1.444 60.842 62.300 -0.023 0.000 1.041 56 V CB 1.869 33.695 31.823 0.005 0.000 1.071 56 V HN 0.693 nan 8.190 nan 0.000 0.441 57 R N 1.480 121.871 120.500 -0.183 0.000 2.265 57 R HA 0.482 4.820 4.340 -0.004 0.000 0.319 57 R C -0.638 175.618 176.300 -0.074 0.000 1.006 57 R CA -0.411 55.503 56.100 -0.309 0.000 0.880 57 R CB 1.676 31.439 30.300 -0.896 0.000 1.077 57 R HN 0.884 nan 8.270 nan 0.000 0.454 58 Q N 3.410 123.220 119.800 0.017 0.000 2.303 58 Q HA 0.209 4.547 4.340 -0.004 0.000 0.257 58 Q C -1.460 174.496 176.000 -0.073 0.000 0.941 58 Q CA -0.444 55.379 55.803 0.034 0.000 0.931 58 Q CB 0.733 29.511 28.738 0.067 0.000 1.215 58 Q HN 0.508 nan 8.270 nan 0.000 0.437 59 Y N 2.282 122.648 120.300 0.110 0.000 2.352 59 Y HA 0.322 4.870 4.550 -0.003 0.000 0.339 59 Y C -0.332 175.610 175.900 0.069 0.000 0.992 59 Y CA -0.846 57.315 58.100 0.103 0.000 1.100 59 Y CB 1.578 40.082 38.460 0.074 0.000 1.192 59 Y HN 0.600 nan 8.280 nan 0.000 0.458 60 D N 1.634 122.149 120.400 0.193 0.000 2.217 60 D HA 0.188 4.825 4.640 -0.004 0.000 0.248 60 D C -0.238 176.128 176.300 0.110 0.000 1.008 60 D CA -0.412 53.660 54.000 0.121 0.000 0.914 60 D CB 1.416 42.264 40.800 0.080 0.000 1.182 60 D HN 0.597 nan 8.370 nan 0.000 0.451 61 Q N 0.098 119.945 119.800 0.078 0.000 2.468 61 Q HA -0.164 4.174 4.340 -0.004 0.000 0.289 61 Q C -0.817 175.218 176.000 0.058 0.000 1.299 61 Q CA 0.222 56.060 55.803 0.059 0.000 0.838 61 Q CB -0.563 28.207 28.738 0.053 0.000 1.195 61 Q HN 0.362 nan 8.270 nan 0.000 0.456 62 I N 1.415 122.020 120.570 0.059 0.000 2.395 62 I HA 0.226 4.393 4.170 -0.004 0.000 0.289 62 I C 0.957 177.088 176.117 0.024 0.000 1.023 62 I CA -0.279 61.044 61.300 0.038 0.000 1.350 62 I CB 0.833 38.852 38.000 0.032 0.000 1.409 62 I HN 0.188 nan 8.210 nan 0.000 0.507 63 I N 7.211 127.790 120.570 0.014 0.000 2.471 63 I HA 0.282 4.450 4.170 -0.004 0.000 0.286 63 I C 0.135 176.256 176.117 0.006 0.000 1.079 63 I CA 0.203 61.510 61.300 0.012 0.000 1.398 63 I CB 0.704 38.710 38.000 0.009 0.000 1.403 63 I HN 0.445 nan 8.210 nan 0.000 0.530 64 I N 6.052 126.629 120.570 0.012 0.000 2.644 64 I HA 0.334 4.502 4.170 -0.004 0.000 0.291 64 I C -1.016 175.114 176.117 0.021 0.000 1.180 64 I CA -0.352 60.955 61.300 0.011 0.000 1.040 64 I CB 1.842 39.848 38.000 0.010 0.000 1.255 64 I HN 0.584 nan 8.210 nan 0.000 0.422 65 E N 7.494 127.706 120.200 0.020 0.000 2.175 65 E HA 0.539 4.887 4.350 -0.004 0.000 0.278 65 E C -1.178 175.446 176.600 0.041 0.000 0.969 65 E CA -0.665 55.755 56.400 0.033 0.000 0.796 65 E CB 2.517 32.230 29.700 0.022 0.000 1.104 65 E HN 0.447 nan 8.360 nan 0.000 0.395 66 I N 2.139 122.751 120.570 0.069 0.000 2.439 66 I HA 0.273 4.441 4.170 -0.004 0.000 0.283 66 I C 0.220 176.401 176.117 0.106 0.000 1.023 66 I CA -0.389 60.948 61.300 0.062 0.000 1.100 66 I CB 1.651 39.675 38.000 0.039 0.000 1.238 66 I HN 0.731 nan 8.210 nan 0.000 0.445 67 A N 4.708 127.579 122.820 0.084 0.000 2.783 67 A HA -0.099 4.219 4.320 -0.004 0.000 0.292 67 A C 1.502 179.197 177.584 0.185 0.000 1.495 67 A CA 1.091 53.197 52.037 0.115 0.000 0.787 67 A CB -1.850 17.210 19.000 0.100 0.000 1.017 67 A HN 1.861 nan 8.150 nan 0.000 0.516 68 G N -2.782 106.081 108.800 0.105 0.000 2.199 68 G HA2 -0.232 3.726 3.960 -0.004 0.000 0.254 68 G HA3 -0.232 3.726 3.960 -0.004 0.000 0.254 68 G C -0.084 174.782 174.900 -0.057 0.000 0.982 68 G CA 0.968 46.080 45.100 0.019 0.000 0.632 68 G HN 1.705 nan 8.290 nan 0.000 0.529 69 H N 0.936 120.008 119.070 0.004 0.000 2.467 69 H HA 0.578 5.132 4.556 -0.004 0.000 0.326 69 H C 0.362 175.692 175.328 0.004 0.000 1.094 69 H CA -0.292 55.759 56.048 0.004 0.000 1.253 69 H CB 0.996 30.761 29.762 0.005 0.000 1.439 69 H HN 0.180 nan 8.280 nan 0.000 0.479 70 K N 2.172 122.619 120.400 0.079 0.000 2.234 70 K HA 0.665 4.983 4.320 -0.004 0.000 0.282 70 K C -0.526 176.109 176.600 0.059 0.000 1.039 70 K CA -0.561 55.756 56.287 0.050 0.000 0.928 70 K CB 1.388 33.901 32.500 0.021 0.000 1.039 70 K HN 0.631 nan 8.250 nan 0.000 0.470 71 A N 3.510 126.358 122.820 0.046 0.000 2.469 71 A HA 0.779 5.096 4.320 -0.004 0.000 0.299 71 A C -0.953 176.648 177.584 0.030 0.000 1.098 71 A CA -0.865 51.195 52.037 0.038 0.000 0.737 71 A CB 1.054 20.076 19.000 0.037 0.000 1.312 71 A HN 0.697 nan 8.150 nan 0.000 0.414 72 I N 1.035 121.623 120.570 0.029 0.000 2.529 72 I HA 0.630 4.797 4.170 -0.004 0.000 0.284 72 I C 0.338 176.474 176.117 0.031 0.000 1.088 72 I CA -0.142 61.175 61.300 0.028 0.000 1.062 72 I CB 1.980 39.995 38.000 0.026 0.000 1.218 72 I HN 1.002 nan 8.210 nan 0.000 0.442 73 G N 3.272 112.094 108.800 0.037 0.000 2.494 73 G HA2 0.352 4.309 3.960 -0.004 0.000 0.308 73 G HA3 0.352 4.309 3.960 -0.004 0.000 0.308 73 G C -1.274 173.658 174.900 0.054 0.000 1.263 73 G CA -0.438 44.687 45.100 0.041 0.000 0.840 73 G HN 0.276 nan 8.290 nan 0.000 0.479 74 T N 0.436 115.024 114.554 0.056 0.000 2.832 74 T HA 0.525 4.873 4.350 -0.004 0.000 0.296 74 T C -0.274 174.472 174.700 0.076 0.000 0.968 74 T CA 0.034 62.179 62.100 0.074 0.000 1.107 74 T CB 1.277 70.183 68.868 0.065 0.000 0.916 74 T HN 0.543 nan 8.240 nan 0.000 0.517 75 V N 5.124 125.103 119.914 0.109 0.000 2.531 75 V HA 0.436 4.554 4.120 -0.004 0.000 0.301 75 V C -0.230 175.953 176.094 0.148 0.000 1.034 75 V CA -0.914 61.445 62.300 0.097 0.000 0.865 75 V CB 1.666 33.527 31.823 0.064 0.000 0.995 75 V HN 0.718 nan 8.190 nan 0.000 0.424 76 L N 4.904 126.186 121.223 0.099 0.000 2.307 76 L HA 0.711 5.049 4.340 -0.004 0.000 0.282 76 L C -0.635 176.277 176.870 0.071 0.000 1.051 76 L CA -0.782 54.115 54.840 0.094 0.000 0.804 76 L CB 1.770 43.862 42.059 0.056 0.000 1.197 76 L HN 0.333 nan 8.230 nan 0.000 0.431 77 V N 1.809 121.763 119.914 0.067 0.000 2.487 77 V HA 0.944 5.061 4.120 -0.004 0.000 0.298 77 V C 0.318 176.389 176.094 -0.039 0.000 1.028 77 V CA -0.228 62.081 62.300 0.013 0.000 0.860 77 V CB 1.366 33.207 31.823 0.029 0.000 0.991 77 V HN 1.028 nan 8.190 nan 0.000 0.427 78 G N 4.995 113.772 108.800 -0.038 0.000 2.325 78 G HA2 0.410 4.368 3.960 -0.004 0.000 0.295 78 G HA3 0.410 4.368 3.960 -0.004 0.000 0.295 78 G C -3.142 171.740 174.900 -0.030 0.000 1.274 78 G CA -0.478 44.594 45.100 -0.047 0.000 0.857 78 G HN 0.393 nan 8.290 nan 0.000 0.499 79 P HA 0.192 nan 4.420 nan 0.000 0.225 79 P C 0.272 177.563 177.300 -0.015 0.000 1.768 79 P CA 0.293 63.382 63.100 -0.018 0.000 0.943 79 P CB -0.146 31.546 31.700 -0.013 0.000 1.936 80 T N 2.156 116.700 114.554 -0.017 0.000 2.907 80 T HA 0.231 4.579 4.350 -0.004 0.000 0.298 80 T C -1.106 173.583 174.700 -0.017 0.000 1.017 80 T CA -1.741 60.349 62.100 -0.017 0.000 1.118 80 T CB 0.588 69.447 68.868 -0.015 0.000 0.948 80 T HN 0.089 nan 8.240 nan 0.000 0.531 81 P HA 0.116 nan 4.420 nan 0.000 0.231 81 P C -0.049 177.242 177.300 -0.015 0.000 1.168 81 P CA 0.424 63.514 63.100 -0.017 0.000 0.779 81 P CB -0.088 31.601 31.700 -0.018 0.000 0.844 82 V N -3.800 116.105 119.914 -0.016 0.000 2.932 82 V HA 0.505 4.623 4.120 -0.004 0.000 0.307 82 V C -0.906 175.180 176.094 -0.014 0.000 1.147 82 V CA -1.421 60.871 62.300 -0.014 0.000 0.951 82 V CB 1.648 33.463 31.823 -0.013 0.000 1.031 82 V HN -0.235 nan 8.190 nan 0.000 0.426 83 N N 4.151 122.844 118.700 -0.012 0.000 2.483 83 N HA 0.488 5.225 4.740 -0.004 0.000 0.264 83 N C -0.347 175.157 175.510 -0.010 0.000 1.197 83 N CA 0.170 53.213 53.050 -0.011 0.000 0.927 83 N CB 0.844 39.324 38.487 -0.011 0.000 1.065 83 N HN 0.901 nan 8.380 nan 0.000 0.461 84 I N -0.456 120.109 120.570 -0.008 0.000 2.545 84 I HA 0.455 4.623 4.170 -0.004 0.000 0.292 84 I C -0.652 175.463 176.117 -0.004 0.000 1.040 84 I CA -1.002 60.293 61.300 -0.008 0.000 1.068 84 I CB 1.958 39.951 38.000 -0.011 0.000 1.251 84 I HN 0.042 nan 8.210 nan 0.000 0.424 85 I N 4.751 125.318 120.570 -0.005 0.000 2.307 85 I HA 0.468 4.636 4.170 -0.004 0.000 0.289 85 I C 0.869 176.983 176.117 -0.005 0.000 1.021 85 I CA 0.135 61.433 61.300 -0.003 0.000 1.224 85 I CB 0.672 38.669 38.000 -0.005 0.000 1.376 85 I HN 0.855 nan 8.210 nan 0.000 0.470 86 G N 5.709 114.509 108.800 -0.000 0.000 2.642 86 G HA2 0.414 4.372 3.960 -0.004 0.000 0.291 86 G HA3 0.414 4.372 3.960 -0.004 0.000 0.291 86 G C 0.830 175.730 174.900 0.001 0.000 1.345 86 G CA -0.527 44.573 45.100 -0.000 0.000 1.043 86 G HN 0.550 nan 8.290 nan 0.000 0.528 87 R N 0.124 120.625 120.500 0.002 0.000 2.152 87 R HA -0.118 4.219 4.340 -0.004 0.000 0.232 87 R C 2.432 178.735 176.300 0.005 0.000 1.117 87 R CA 1.334 57.435 56.100 0.002 0.000 0.981 87 R CB -0.169 30.133 30.300 0.003 0.000 0.870 87 R HN 0.696 nan 8.270 nan 0.000 0.451 88 N N 1.369 120.075 118.700 0.010 0.000 2.149 88 N HA -0.208 4.529 4.740 -0.004 0.000 0.188 88 N C 1.529 177.046 175.510 0.013 0.000 1.019 88 N CA 1.582 54.641 53.050 0.014 0.000 0.857 88 N CB -0.298 38.201 38.487 0.020 0.000 0.997 88 N HN 0.299 nan 8.380 nan 0.000 0.426 89 L N -0.274 120.956 121.223 0.010 0.000 2.408 89 L HA 0.219 4.556 4.340 -0.004 0.000 0.215 89 L C 2.446 179.315 176.870 -0.002 0.000 1.081 89 L CA -0.024 54.822 54.840 0.009 0.000 0.840 89 L CB -0.146 41.920 42.059 0.012 0.000 1.002 89 L HN -0.009 nan 8.230 nan 0.000 0.468 90 L N 0.246 121.464 121.223 -0.009 0.000 2.079 90 L HA -0.198 4.139 4.340 -0.004 0.000 0.210 90 L C 2.828 179.685 176.870 -0.021 0.000 1.081 90 L CA 1.999 56.826 54.840 -0.022 0.000 0.752 90 L CB -0.993 41.054 42.059 -0.020 0.000 0.896 90 L HN 0.446 nan 8.230 nan 0.000 0.433 91 T N -3.564 110.984 114.554 -0.009 0.000 2.867 91 T HA -0.214 4.134 4.350 -0.004 0.000 0.268 91 T C 1.753 176.452 174.700 -0.001 0.000 1.057 91 T CA 0.932 63.029 62.100 -0.005 0.000 1.136 91 T CB -0.262 68.607 68.868 0.001 0.000 0.874 91 T HN 0.384 nan 8.240 nan 0.000 0.466 92 Q N 0.868 120.670 119.800 0.004 0.000 2.224 92 Q HA 0.095 4.433 4.340 -0.004 0.000 0.203 92 Q C 2.312 178.323 176.000 0.017 0.000 0.970 92 Q CA 1.306 57.118 55.803 0.014 0.000 0.865 92 Q CB -0.372 28.378 28.738 0.021 0.000 0.922 92 Q HN 0.854 nan 8.270 nan 0.000 0.445 93 I N -4.341 116.224 120.570 -0.008 0.000 3.883 93 I HA 0.369 4.536 4.170 -0.004 0.000 0.326 93 I C 0.789 176.861 176.117 -0.075 0.000 1.283 93 I CA 0.490 61.767 61.300 -0.038 0.000 1.161 93 I CB 0.148 38.077 38.000 -0.119 0.000 1.012 93 I HN 0.123 nan 8.210 nan 0.000 0.421 94 G N 1.882 110.659 108.800 -0.038 0.000 2.160 94 G HA2 -0.194 3.764 3.960 -0.004 0.000 0.244 94 G HA3 -0.194 3.764 3.960 -0.004 0.000 0.244 94 G C 0.309 175.180 174.900 -0.048 0.000 1.022 94 G CA 0.035 45.117 45.100 -0.029 0.000 0.741 94 G HN 0.933 nan 8.290 nan 0.000 0.508 95 A N 0.024 122.809 122.820 -0.059 0.000 2.388 95 A HA 0.863 5.180 4.320 -0.004 0.000 0.257 95 A C 0.787 178.354 177.584 -0.030 0.000 1.095 95 A CA 1.027 53.031 52.037 -0.055 0.000 0.791 95 A CB 0.612 19.576 19.000 -0.060 0.000 1.029 95 A HN 1.870 nan 8.150 nan 0.000 0.489 96 T N -0.166 114.374 114.554 -0.023 0.000 2.906 96 T HA 0.662 5.009 4.350 -0.004 0.000 0.295 96 T C -0.556 174.145 174.700 0.001 0.000 1.075 96 T CA -0.710 61.383 62.100 -0.011 0.000 1.005 96 T CB 0.875 69.734 68.868 -0.016 0.000 1.136 96 T HN 0.439 nan 8.240 nan 0.000 0.498 97 L N 2.114 123.349 121.223 0.019 0.000 2.307 97 L HA 0.547 4.884 4.340 -0.004 0.000 0.282 97 L C 0.025 176.930 176.870 0.059 0.000 1.051 97 L CA -0.795 54.080 54.840 0.059 0.000 0.804 97 L CB 0.990 43.113 42.059 0.107 0.000 1.197 97 L HN 0.689 nan 8.230 nan 0.000 0.431 98 N N 3.748 122.502 118.700 0.091 0.000 2.295 98 N HA 0.613 5.351 4.740 -0.004 0.000 0.293 98 N C -1.277 174.328 175.510 0.159 0.000 1.040 98 N CA -0.324 52.741 53.050 0.026 0.000 0.840 98 N CB 2.681 41.170 38.487 0.005 0.000 1.468 98 N HN 0.333 nan 8.380 nan 0.000 0.478 99 F N 0.000 119.939 119.950 -0.018 0.000 2.286 99 F HA 0.000 4.524 4.527 -0.005 0.000 0.279 99 F CA 0.000 57.990 58.000 -0.017 0.000 1.383 99 F CB 0.000 38.984 39.000 -0.027 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574