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 2aod_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTIKIGGQLK EALLDTGADD 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 0.000 177.306 177.300 0.010 0.000 1.155 1 P CA 0.000 63.118 63.100 0.029 0.000 0.800 1 P CB 0.000 31.720 31.700 0.032 0.000 0.726 2 Q N 1.089 120.899 119.800 0.017 0.000 2.340 2 Q HA 0.597 4.937 4.340 -0.001 0.000 0.259 2 Q C -0.926 175.083 176.000 0.015 0.000 0.964 2 Q CA -0.579 55.232 55.803 0.013 0.000 0.900 2 Q CB 0.706 29.456 28.738 0.020 0.000 1.228 2 Q HN 0.377 nan 8.270 nan 0.000 0.449 3 I N 4.502 125.073 120.570 0.002 0.000 2.330 3 I HA 0.226 4.396 4.170 -0.001 0.000 0.289 3 I C 0.566 176.673 176.117 -0.018 0.000 1.001 3 I CA -0.688 60.613 61.300 0.001 0.000 1.193 3 I CB 1.495 39.490 38.000 -0.008 0.000 1.345 3 I HN 0.684 nan 8.210 nan 0.000 0.461 4 T N 3.644 118.197 114.554 -0.002 0.000 2.788 4 T HA 0.427 4.776 4.350 -0.001 0.000 0.287 4 T C 0.465 175.090 174.700 -0.125 0.000 1.007 4 T CA -0.507 61.549 62.100 -0.073 0.000 1.005 4 T CB 1.345 70.229 68.868 0.027 0.000 1.012 4 T HN 0.488 nan 8.240 nan 0.000 0.530 5 L N -0.197 120.831 121.223 -0.325 0.000 3.066 5 L HA 0.329 4.669 4.340 -0.001 0.000 0.265 5 L C 1.043 177.780 176.870 -0.222 0.000 1.232 5 L CA -0.557 54.135 54.840 -0.246 0.000 1.031 5 L CB -0.130 41.774 42.059 -0.257 0.000 1.379 5 L HN 0.779 nan 8.230 nan 0.000 0.563 6 W N 1.708 123.002 121.300 -0.010 0.000 2.392 6 W HA -0.085 4.574 4.660 -0.001 0.000 0.279 6 W C 1.262 177.775 176.519 -0.011 0.000 1.225 6 W CA 0.319 57.658 57.345 -0.010 0.000 1.233 6 W CB 0.121 29.577 29.460 -0.007 0.000 1.122 6 W HN 0.102 nan 8.180 nan 0.000 0.561 7 K N -0.136 120.372 120.400 0.180 0.000 2.395 7 K HA 0.560 4.880 4.320 -0.001 0.000 0.245 7 K C -0.395 176.232 176.600 0.046 0.000 1.017 7 K CA -1.116 55.233 56.287 0.103 0.000 0.852 7 K CB 1.054 33.612 32.500 0.096 0.000 1.311 7 K HN -0.262 nan 8.250 nan 0.000 0.452 8 R N 1.405 121.923 120.500 0.030 0.000 2.522 8 R HA 0.069 4.409 4.340 -0.001 0.000 0.284 8 R C -1.934 174.371 176.300 0.007 0.000 1.032 8 R CA -1.164 54.941 56.100 0.009 0.000 1.049 8 R CB 0.008 30.312 30.300 0.006 0.000 0.956 8 R HN 0.448 nan 8.270 nan 0.000 0.422 9 P HA 0.071 nan 4.420 nan 0.000 0.247 9 P C -0.774 176.524 177.300 -0.004 0.000 1.756 9 P CA 0.177 63.273 63.100 -0.005 0.000 1.117 9 P CB 0.182 31.871 31.700 -0.019 0.000 1.869 10 L N 3.582 124.807 121.223 0.004 0.000 2.312 10 L HA 0.531 4.871 4.340 -0.001 0.000 0.281 10 L C 0.873 177.746 176.870 0.006 0.000 1.070 10 L CA -0.833 54.010 54.840 0.004 0.000 0.805 10 L CB 1.610 43.673 42.059 0.007 0.000 1.174 10 L HN 0.139 nan 8.230 nan 0.000 0.434 11 V N -0.754 119.163 119.914 0.005 0.000 3.130 11 V HA 0.604 4.723 4.120 -0.001 0.000 0.310 11 V C -0.143 175.957 176.094 0.010 0.000 1.158 11 V CA -0.663 61.643 62.300 0.010 0.000 1.029 11 V CB 1.927 33.755 31.823 0.010 0.000 1.057 11 V HN 0.636 nan 8.190 nan 0.000 0.436 12 T N 4.075 118.637 114.554 0.014 0.000 2.817 12 T HA 0.674 5.024 4.350 -0.001 0.000 0.293 12 T C 0.007 174.716 174.700 0.015 0.000 0.964 12 T CA 0.110 62.217 62.100 0.012 0.000 1.085 12 T CB 0.549 69.425 68.868 0.012 0.000 0.921 12 T HN 0.963 nan 8.240 nan 0.000 0.502 13 I N -0.268 120.307 120.570 0.009 0.000 2.846 13 I HA 0.762 4.932 4.170 -0.001 0.000 0.307 13 I C -0.656 175.463 176.117 0.004 0.000 1.053 13 I CA -1.232 60.074 61.300 0.009 0.000 1.050 13 I CB 2.164 40.167 38.000 0.005 0.000 1.239 13 I HN 0.356 nan 8.210 nan 0.000 0.439 14 K N 5.249 125.652 120.400 0.004 0.000 2.413 14 K HA 0.675 4.994 4.320 -0.001 0.000 0.257 14 K C -1.814 174.782 176.600 -0.007 0.000 0.946 14 K CA -0.709 55.576 56.287 -0.003 0.000 0.823 14 K CB 2.128 34.627 32.500 -0.001 0.000 1.109 14 K HN 0.824 nan 8.250 nan 0.000 0.427 15 I N 2.582 123.142 120.570 -0.017 0.000 2.571 15 I HA 0.337 4.506 4.170 -0.001 0.000 0.289 15 I C 0.287 176.382 176.117 -0.038 0.000 1.115 15 I CA 0.048 61.333 61.300 -0.027 0.000 1.045 15 I CB 1.740 39.721 38.000 -0.031 0.000 1.238 15 I HN 0.875 nan 8.210 nan 0.000 0.424 16 G N 4.702 113.476 108.800 -0.043 0.000 2.283 16 G HA2 -0.134 3.825 3.960 -0.001 0.000 0.280 16 G HA3 -0.134 3.825 3.960 -0.001 0.000 0.280 16 G C 1.037 175.914 174.900 -0.038 0.000 1.029 16 G CA 0.530 45.599 45.100 -0.052 0.000 0.840 16 G HN 2.109 nan 8.290 nan 0.000 0.505 17 G N -2.132 106.652 108.800 -0.026 0.000 2.184 17 G HA2 -0.244 3.716 3.960 -0.001 0.000 0.264 17 G HA3 -0.244 3.716 3.960 -0.001 0.000 0.264 17 G C 0.186 175.075 174.900 -0.019 0.000 0.975 17 G CA 1.120 46.208 45.100 -0.020 0.000 0.642 17 G HN 1.216 nan 8.290 nan 0.000 0.536 18 Q N -0.511 119.275 119.800 -0.022 0.000 2.312 18 Q HA 0.706 5.046 4.340 -0.001 0.000 0.263 18 Q C 0.047 176.037 176.000 -0.016 0.000 0.995 18 Q CA -0.777 55.013 55.803 -0.021 0.000 0.853 18 Q CB 1.974 30.696 28.738 -0.027 0.000 1.300 18 Q HN 0.329 nan 8.270 nan 0.000 0.448 19 L N 2.452 123.668 121.223 -0.012 0.000 2.326 19 L HA 0.484 4.823 4.340 -0.001 0.000 0.278 19 L C -0.112 176.752 176.870 -0.009 0.000 1.092 19 L CA -0.126 54.709 54.840 -0.008 0.000 0.810 19 L CB 0.622 42.678 42.059 -0.005 0.000 1.153 19 L HN 0.437 nan 8.230 nan 0.000 0.439 20 K N 1.963 122.358 120.400 -0.008 0.000 2.509 20 K HA 0.393 4.713 4.320 -0.001 0.000 0.266 20 K C -1.235 175.362 176.600 -0.004 0.000 0.987 20 K CA -0.908 55.374 56.287 -0.008 0.000 0.868 20 K CB 2.740 35.233 32.500 -0.012 0.000 1.421 20 K HN 0.462 nan 8.250 nan 0.000 0.444 21 E N 0.895 121.093 120.200 -0.004 0.000 2.249 21 E HA 0.567 4.917 4.350 -0.001 0.000 0.280 21 E C -1.538 175.061 176.600 -0.003 0.000 1.016 21 E CA -0.553 55.846 56.400 -0.002 0.000 0.830 21 E CB 1.359 31.059 29.700 -0.001 0.000 1.081 21 E HN 0.619 nan 8.360 nan 0.000 0.395 22 A N 3.831 126.650 122.820 -0.002 0.000 2.572 22 A HA 0.464 4.783 4.320 -0.001 0.000 0.295 22 A C -1.770 175.811 177.584 -0.005 0.000 1.072 22 A CA -0.781 51.253 52.037 -0.004 0.000 0.691 22 A CB 1.324 20.322 19.000 -0.004 0.000 1.291 22 A HN 0.564 nan 8.150 nan 0.000 0.404 23 L N 1.726 122.944 121.223 -0.008 0.000 2.276 23 L HA 0.526 4.866 4.340 -0.001 0.000 0.286 23 L C -0.669 176.193 176.870 -0.013 0.000 1.061 23 L CA -0.183 54.651 54.840 -0.010 0.000 0.807 23 L CB 0.541 42.593 42.059 -0.012 0.000 1.177 23 L HN 0.571 nan 8.230 nan 0.000 0.429 24 L N 5.067 126.280 121.223 -0.016 0.000 2.385 24 L HA 0.268 4.608 4.340 -0.001 0.000 0.281 24 L C -0.414 176.442 176.870 -0.024 0.000 1.106 24 L CA -0.071 54.756 54.840 -0.020 0.000 0.856 24 L CB 0.310 42.354 42.059 -0.024 0.000 1.186 24 L HN 0.586 nan 8.230 nan 0.000 0.453 25 D N 1.932 122.319 120.400 -0.022 0.000 2.446 25 D HA 0.100 4.740 4.640 -0.001 0.000 0.251 25 D C 1.238 177.524 176.300 -0.024 0.000 1.137 25 D CA -0.412 53.573 54.000 -0.025 0.000 0.890 25 D CB 1.379 42.165 40.800 -0.024 0.000 1.071 25 D HN 0.576 nan 8.370 nan 0.000 0.528 26 T N -0.232 114.306 114.554 -0.026 0.000 2.977 26 T HA -0.022 4.328 4.350 -0.001 0.000 0.271 26 T C 1.678 176.365 174.700 -0.022 0.000 1.105 26 T CA 0.746 62.833 62.100 -0.022 0.000 1.116 26 T CB -0.003 68.851 68.868 -0.022 0.000 0.878 26 T HN 0.306 nan 8.240 nan 0.000 0.509 27 G N 0.511 109.295 108.800 -0.027 0.000 2.985 27 G HA2 0.512 4.472 3.960 -0.001 0.000 0.209 27 G HA3 0.512 4.472 3.960 -0.001 0.000 0.209 27 G C 0.364 175.248 174.900 -0.028 0.000 1.165 27 G CA -0.002 45.081 45.100 -0.029 0.000 0.776 27 G HN 0.820 nan 8.290 nan 0.000 0.541 28 A N 0.307 123.114 122.820 -0.023 0.000 2.288 28 A HA 0.547 4.867 4.320 -0.001 0.000 0.320 28 A C 0.592 178.169 177.584 -0.011 0.000 1.217 28 A CA -0.505 51.520 52.037 -0.020 0.000 0.840 28 A CB 0.986 19.975 19.000 -0.019 0.000 1.179 28 A HN 0.029 nan 8.150 nan 0.000 0.504 29 D N 0.872 121.268 120.400 -0.008 0.000 2.144 29 D HA -0.037 4.603 4.640 -0.001 0.000 0.200 29 D C -0.044 176.260 176.300 0.007 0.000 0.978 29 D CA 1.602 55.603 54.000 0.001 0.000 0.833 29 D CB 0.247 41.050 40.800 0.006 0.000 0.961 29 D HN 0.607 nan 8.370 nan 0.000 0.470 30 D N -0.843 119.561 120.400 0.007 0.000 2.423 30 D HA 0.281 4.921 4.640 -0.001 0.000 0.235 30 D C -0.379 175.928 176.300 0.012 0.000 1.011 30 D CA -0.362 53.647 54.000 0.016 0.000 0.963 30 D CB 1.538 42.352 40.800 0.024 0.000 1.349 30 D HN -0.279 nan 8.370 nan 0.000 0.508 31 T N 0.493 115.058 114.554 0.019 0.000 2.767 31 T HA 0.481 4.831 4.350 -0.001 0.000 0.288 31 T C -0.194 174.518 174.700 0.021 0.000 0.963 31 T CA -0.488 61.622 62.100 0.016 0.000 1.019 31 T CB 0.843 69.722 68.868 0.018 0.000 0.923 31 T HN 0.044 nan 8.240 nan 0.000 0.468 32 V N 5.305 125.227 119.914 0.012 0.000 2.525 32 V HA 0.527 4.646 4.120 -0.001 0.000 0.299 32 V C -0.649 175.447 176.094 0.003 0.000 1.034 32 V CA -0.947 61.361 62.300 0.012 0.000 0.863 32 V CB 1.572 33.399 31.823 0.006 0.000 0.999 32 V HN 0.711 nan 8.190 nan 0.000 0.423 33 I N 3.344 123.916 120.570 0.003 0.000 2.569 33 I HA 0.435 4.605 4.170 -0.001 0.000 0.296 33 I C 0.634 176.743 176.117 -0.014 0.000 1.028 33 I CA -0.673 60.621 61.300 -0.009 0.000 1.082 33 I CB 2.152 40.142 38.000 -0.017 0.000 1.264 33 I HN 0.911 nan 8.210 nan 0.000 0.429 34 E N 4.695 124.884 120.200 -0.018 0.000 2.442 34 E HA 0.011 4.361 4.350 -0.001 0.000 0.260 34 E C -0.540 176.041 176.600 -0.032 0.000 1.148 34 E CA -0.478 55.909 56.400 -0.022 0.000 0.976 34 E CB 0.579 30.267 29.700 -0.020 0.000 0.967 34 E HN 0.331 nan 8.360 nan 0.000 0.454 35 E N 1.335 121.515 120.200 -0.034 0.000 2.558 35 E HA -0.009 4.340 4.350 -0.001 0.000 0.255 35 E C 0.138 176.706 176.600 -0.053 0.000 0.968 35 E CA 0.873 57.246 56.400 -0.046 0.000 0.939 35 E CB 0.113 29.788 29.700 -0.043 0.000 0.921 35 E HN 0.514 nan 8.360 nan 0.000 0.477 36 M N -0.795 118.760 119.600 -0.074 0.000 2.790 36 M HA 0.364 4.843 4.480 -0.001 0.000 0.272 36 M C -1.060 175.164 176.300 -0.128 0.000 1.168 36 M CA -0.853 54.395 55.300 -0.087 0.000 0.829 36 M CB 1.590 34.136 32.600 -0.090 0.000 1.675 36 M HN -0.021 nan 8.290 nan 0.000 0.505 37 S N 1.718 117.344 115.700 -0.124 0.000 2.537 37 S HA 0.797 5.267 4.470 -0.001 0.000 0.275 37 S C -0.643 173.809 174.600 -0.248 0.000 1.272 37 S CA -0.635 57.474 58.200 -0.151 0.000 1.050 37 S CB 0.576 63.726 63.200 -0.083 0.000 0.961 37 S HN 0.496 nan 8.310 nan 0.000 0.496 38 L N 3.464 124.437 121.223 -0.417 0.000 2.393 38 L HA 0.572 4.912 4.340 -0.001 0.000 0.260 38 L C -2.250 174.447 176.870 -0.288 0.000 1.002 38 L CA -2.205 52.339 54.840 -0.494 0.000 0.818 38 L CB 2.200 43.688 42.059 -0.953 0.000 1.369 38 L HN 0.425 nan 8.230 nan 0.000 0.412 39 P HA 0.471 nan 4.420 nan 0.000 0.276 39 P C -0.114 177.297 177.300 0.185 0.000 1.244 39 P CA 0.168 63.294 63.100 0.043 0.000 0.801 39 P CB 1.391 33.106 31.700 0.024 0.000 1.006 40 G N 0.748 109.680 108.800 0.221 0.000 2.655 40 G HA2 -0.098 3.862 3.960 -0.001 0.000 0.680 40 G HA3 -0.098 3.862 3.960 -0.001 0.000 0.680 40 G C -0.881 174.206 174.900 0.313 0.000 1.302 40 G CA -0.888 44.355 45.100 0.239 0.000 0.872 40 G HN 0.689 nan 8.290 nan 0.000 0.540 41 R N -0.187 120.415 120.500 0.171 0.000 2.560 41 R HA 0.745 5.084 4.340 -0.001 0.000 0.270 41 R C 0.600 176.910 176.300 0.018 0.000 1.074 41 R CA 0.250 56.378 56.100 0.047 0.000 1.140 41 R CB 0.536 30.799 30.300 -0.062 0.000 1.073 41 R HN 0.780 nan 8.270 nan 0.000 0.527 42 W N 0.397 121.548 121.300 -0.248 0.000 3.032 42 W HA 0.594 5.254 4.660 0.001 0.000 0.341 42 W C -1.422 174.948 176.519 -0.248 0.000 1.202 42 W CA -1.077 55.996 57.345 -0.452 0.000 1.132 42 W CB 0.734 29.588 29.460 -1.010 0.000 1.465 42 W HN 0.531 nan 8.180 nan 0.000 0.576 43 K N 0.998 121.425 120.400 0.045 0.000 2.477 43 K HA 0.619 4.939 4.320 -0.001 0.000 0.255 43 K C -2.945 173.811 176.600 0.261 0.000 0.952 43 K CA -1.829 54.446 56.287 -0.019 0.000 0.826 43 K CB 2.635 35.092 32.500 -0.072 0.000 1.331 43 K HN -0.008 nan 8.250 nan 0.000 0.437 44 P HA 0.183 nan 4.420 nan 0.000 0.274 44 P C -1.342 176.029 177.300 0.119 0.000 1.231 44 P CA -0.355 62.889 63.100 0.241 0.000 0.790 44 P CB 0.988 32.821 31.700 0.222 0.000 0.951 45 K N 1.442 121.904 120.400 0.105 0.000 2.527 45 K HA 0.530 4.849 4.320 -0.001 0.000 0.260 45 K C -1.023 175.632 176.600 0.091 0.000 0.937 45 K CA -0.738 55.599 56.287 0.083 0.000 0.826 45 K CB 1.571 34.119 32.500 0.080 0.000 1.359 45 K HN 0.356 nan 8.250 nan 0.000 0.434 46 M N 5.048 124.710 119.600 0.104 0.000 2.294 46 M HA 0.451 4.931 4.480 -0.001 0.000 0.335 46 M C -0.366 176.098 176.300 0.272 0.000 1.079 46 M CA -0.748 54.654 55.300 0.170 0.000 0.982 46 M CB 1.036 33.697 32.600 0.102 0.000 1.651 46 M HN 0.578 nan 8.290 nan 0.000 0.437 47 I N -0.345 120.394 120.570 0.282 0.000 2.608 47 I HA 1.005 5.174 4.170 -0.001 0.000 0.295 47 I C -0.198 175.887 176.117 -0.053 0.000 1.049 47 I CA -0.722 60.671 61.300 0.155 0.000 1.063 47 I CB 2.324 40.357 38.000 0.056 0.000 1.248 47 I HN 0.638 nan 8.210 nan 0.000 0.424 48 G N 2.190 110.723 108.800 -0.445 0.000 2.569 48 G HA2 0.875 4.835 3.960 -0.001 0.000 0.300 48 G HA3 0.875 4.835 3.960 -0.001 0.000 0.300 48 G C -0.783 173.803 174.900 -0.523 0.000 1.269 48 G CA -0.560 43.909 45.100 -1.051 0.000 0.959 48 G HN 1.165 nan 8.290 nan 0.000 0.478 49 G N -1.138 107.391 108.800 -0.453 0.000 2.450 49 G HA2 0.408 4.367 3.960 -0.001 0.000 0.273 49 G HA3 0.408 4.367 3.960 -0.001 0.000 0.273 49 G C -0.997 173.795 174.900 -0.181 0.000 1.221 49 G CA -0.911 44.045 45.100 -0.240 0.000 0.900 49 G HN 0.714 nan 8.290 nan 0.000 0.483 50 I N 1.794 122.297 120.570 -0.111 0.000 2.683 50 I HA 0.302 4.471 4.170 -0.001 0.000 0.286 50 I C 1.614 177.689 176.117 -0.069 0.000 1.175 50 I CA 2.119 63.373 61.300 -0.076 0.000 1.429 50 I CB 0.838 38.806 38.000 -0.053 0.000 1.371 50 I HN 1.469 nan 8.210 nan 0.000 0.569 51 G N 3.570 112.342 108.800 -0.047 0.000 2.199 51 G HA2 -0.065 3.895 3.960 -0.001 0.000 0.254 51 G HA3 -0.065 3.895 3.960 -0.001 0.000 0.254 51 G C 0.578 175.467 174.900 -0.018 0.000 0.982 51 G CA -0.104 44.980 45.100 -0.026 0.000 0.632 51 G HN 1.579 nan 8.290 nan 0.000 0.529 52 G N -1.292 107.470 108.800 -0.063 0.000 2.418 52 G HA2 0.328 4.287 3.960 -0.001 0.000 0.206 52 G HA3 0.328 4.287 3.960 -0.001 0.000 0.206 52 G C -0.421 174.386 174.900 -0.155 0.000 1.202 52 G CA -0.095 44.997 45.100 -0.015 0.000 1.061 52 G HN 1.177 nan 8.290 nan 0.000 0.563 53 F N 0.945 120.897 119.950 0.003 0.000 2.538 53 F HA 0.821 5.348 4.527 -0.001 0.000 0.325 53 F C 0.963 176.765 175.800 0.004 0.000 1.066 53 F CA -0.396 57.607 58.000 0.004 0.000 0.946 53 F CB 1.872 40.876 39.000 0.006 0.000 1.199 53 F HN 0.671 nan 8.300 nan 0.000 0.473 54 I N -0.718 119.964 120.570 0.186 0.000 2.892 54 I HA 0.570 4.740 4.170 -0.001 0.000 0.306 54 I C -1.143 175.046 176.117 0.119 0.000 1.078 54 I CA -1.120 60.249 61.300 0.116 0.000 1.032 54 I CB 2.247 40.279 38.000 0.054 0.000 1.229 54 I HN 0.484 nan 8.210 nan 0.000 0.435 55 K N 4.158 124.606 120.400 0.080 0.000 2.201 55 K HA 0.675 4.994 4.320 -0.001 0.000 0.278 55 K C -0.916 175.708 176.600 0.040 0.000 1.027 55 K CA -0.536 55.791 56.287 0.066 0.000 0.909 55 K CB 1.576 34.108 32.500 0.053 0.000 1.062 55 K HN 0.704 nan 8.250 nan 0.000 0.465 56 V N 0.670 120.610 119.914 0.043 0.000 3.141 56 V HA 0.622 4.742 4.120 -0.001 0.000 0.312 56 V C -0.983 175.114 176.094 0.004 0.000 1.157 56 V CA -1.294 61.015 62.300 0.015 0.000 1.041 56 V CB 1.754 33.597 31.823 0.034 0.000 1.071 56 V HN 0.785 nan 8.190 nan 0.000 0.441 57 R N 1.470 121.931 120.500 -0.064 0.000 2.294 57 R HA 0.472 4.811 4.340 -0.001 0.000 0.319 57 R C -0.623 175.666 176.300 -0.017 0.000 0.984 57 R CA -0.427 55.596 56.100 -0.127 0.000 0.861 57 R CB 1.716 31.658 30.300 -0.596 0.000 1.104 57 R HN 0.881 nan 8.270 nan 0.000 0.451 58 Q N 3.459 123.274 119.800 0.025 0.000 2.331 58 Q HA 0.199 4.539 4.340 -0.001 0.000 0.257 58 Q C -1.444 174.525 176.000 -0.052 0.000 0.957 58 Q CA -0.380 55.449 55.803 0.043 0.000 0.923 58 Q CB 0.690 29.466 28.738 0.064 0.000 1.212 58 Q HN 0.501 nan 8.270 nan 0.000 0.443 59 Y N 2.233 122.604 120.300 0.118 0.000 2.352 59 Y HA 0.340 4.889 4.550 -0.001 0.000 0.339 59 Y C -0.220 175.725 175.900 0.075 0.000 0.992 59 Y CA -0.840 57.328 58.100 0.114 0.000 1.100 59 Y CB 1.603 40.113 38.460 0.084 0.000 1.192 59 Y HN 0.596 nan 8.280 nan 0.000 0.458 60 D N 1.773 122.297 120.400 0.206 0.000 2.326 60 D HA 0.205 4.845 4.640 -0.001 0.000 0.251 60 D C -0.356 176.014 176.300 0.116 0.000 1.023 60 D CA -0.260 53.817 54.000 0.128 0.000 0.966 60 D CB 1.049 41.899 40.800 0.084 0.000 1.156 60 D HN 0.486 nan 8.370 nan 0.000 0.494 61 Q N -0.046 119.802 119.800 0.080 0.000 2.463 61 Q HA -0.165 4.175 4.340 -0.001 0.000 0.299 61 Q C -0.605 175.431 176.000 0.059 0.000 1.353 61 Q CA 0.611 56.450 55.803 0.061 0.000 0.828 61 Q CB -1.128 27.642 28.738 0.055 0.000 1.157 61 Q HN 0.386 nan 8.270 nan 0.000 0.436 62 I N 1.094 121.699 120.570 0.058 0.000 2.353 62 I HA 0.368 4.537 4.170 -0.001 0.000 0.293 62 I C 1.084 177.216 176.117 0.025 0.000 0.992 62 I CA -0.811 60.512 61.300 0.038 0.000 1.268 62 I CB 1.149 39.169 38.000 0.034 0.000 1.387 62 I HN 0.111 nan 8.210 nan 0.000 0.478 63 I N 6.708 127.286 120.570 0.014 0.000 2.365 63 I HA 0.367 4.537 4.170 -0.001 0.000 0.291 63 I C 0.045 176.166 176.117 0.007 0.000 1.004 63 I CA -0.246 61.062 61.300 0.013 0.000 1.311 63 I CB 0.994 39.001 38.000 0.011 0.000 1.401 63 I HN 0.293 nan 8.210 nan 0.000 0.491 64 I N 5.738 126.316 120.570 0.013 0.000 2.545 64 I HA 0.309 4.479 4.170 -0.001 0.000 0.292 64 I C -0.520 175.609 176.117 0.021 0.000 1.040 64 I CA -0.764 60.543 61.300 0.012 0.000 1.068 64 I CB 2.127 40.134 38.000 0.011 0.000 1.251 64 I HN 0.561 nan 8.210 nan 0.000 0.424 65 E N 6.551 126.763 120.200 0.020 0.000 2.115 65 E HA 0.515 4.865 4.350 -0.001 0.000 0.282 65 E C -1.005 175.619 176.600 0.040 0.000 0.987 65 E CA -0.354 56.065 56.400 0.032 0.000 0.797 65 E CB 1.723 31.435 29.700 0.020 0.000 1.086 65 E HN 0.397 nan 8.360 nan 0.000 0.397 66 I N 2.443 123.052 120.570 0.065 0.000 2.390 66 I HA 0.299 4.468 4.170 -0.001 0.000 0.283 66 I C 0.388 176.563 176.117 0.097 0.000 1.016 66 I CA -0.569 60.765 61.300 0.057 0.000 1.151 66 I CB 1.481 39.500 38.000 0.033 0.000 1.293 66 I HN 0.731 nan 8.210 nan 0.000 0.458 67 A N 4.939 127.803 122.820 0.074 0.000 2.665 67 A HA -0.102 4.218 4.320 -0.001 0.000 0.301 67 A C 1.523 179.207 177.584 0.166 0.000 1.509 67 A CA 1.037 53.133 52.037 0.099 0.000 0.789 67 A CB -1.791 17.261 19.000 0.087 0.000 1.024 67 A HN 1.781 nan 8.150 nan 0.000 0.460 68 G N -2.249 106.610 108.800 0.099 0.000 2.176 68 G HA2 -0.248 3.711 3.960 -0.001 0.000 0.253 68 G HA3 -0.248 3.711 3.960 -0.001 0.000 0.253 68 G C -0.082 174.788 174.900 -0.050 0.000 0.979 68 G CA 0.564 45.679 45.100 0.024 0.000 0.641 68 G HN 1.555 nan 8.290 nan 0.000 0.530 69 H N 0.831 119.902 119.070 0.002 0.000 2.511 69 H HA 0.382 4.938 4.556 -0.001 0.000 0.328 69 H C -0.037 175.292 175.328 0.002 0.000 1.044 69 H CA -0.596 55.453 56.048 0.002 0.000 1.212 69 H CB 1.202 30.966 29.762 0.003 0.000 1.428 69 H HN 0.193 nan 8.280 nan 0.000 0.483 70 K N 1.794 122.247 120.400 0.089 0.000 2.174 70 K HA 0.633 4.953 4.320 -0.001 0.000 0.275 70 K C -0.480 176.157 176.600 0.061 0.000 1.015 70 K CA -0.522 55.799 56.287 0.057 0.000 0.933 70 K CB 1.512 34.027 32.500 0.026 0.000 1.025 70 K HN 0.598 nan 8.250 nan 0.000 0.463 71 A N 2.851 125.698 122.820 0.045 0.000 2.539 71 A HA 0.661 4.981 4.320 -0.001 0.000 0.296 71 A C -1.520 176.081 177.584 0.029 0.000 1.073 71 A CA -0.768 51.291 52.037 0.036 0.000 0.700 71 A CB 1.160 20.180 19.000 0.033 0.000 1.296 71 A HN 0.771 nan 8.150 nan 0.000 0.405 72 I N 0.686 121.272 120.570 0.027 0.000 2.569 72 I HA 0.794 4.964 4.170 -0.001 0.000 0.296 72 I C 0.198 176.333 176.117 0.030 0.000 1.028 72 I CA 0.211 61.527 61.300 0.027 0.000 1.082 72 I CB 2.111 40.127 38.000 0.026 0.000 1.264 72 I HN 1.177 nan 8.210 nan 0.000 0.429 73 G N 3.575 112.396 108.800 0.035 0.000 2.341 73 G HA2 0.198 4.158 3.960 -0.001 0.000 0.299 73 G HA3 0.198 4.158 3.960 -0.001 0.000 0.299 73 G C -1.322 173.611 174.900 0.054 0.000 1.274 73 G CA -0.603 44.520 45.100 0.040 0.000 0.853 73 G HN 0.464 nan 8.290 nan 0.000 0.493 74 T N 0.237 114.825 114.554 0.057 0.000 2.884 74 T HA 0.515 4.865 4.350 -0.001 0.000 0.298 74 T C -0.147 174.600 174.700 0.078 0.000 0.998 74 T CA 0.070 62.217 62.100 0.077 0.000 1.124 74 T CB 1.259 70.167 68.868 0.067 0.000 0.931 74 T HN 0.633 nan 8.240 nan 0.000 0.531 75 V N 4.841 124.822 119.914 0.111 0.000 2.588 75 V HA 0.435 4.554 4.120 -0.001 0.000 0.304 75 V C -0.268 175.916 176.094 0.150 0.000 1.042 75 V CA -0.918 61.442 62.300 0.099 0.000 0.877 75 V CB 1.730 33.593 31.823 0.066 0.000 0.996 75 V HN 0.704 nan 8.190 nan 0.000 0.425 76 L N 4.879 126.165 121.223 0.105 0.000 2.289 76 L HA 0.703 5.042 4.340 -0.001 0.000 0.285 76 L C -0.649 176.271 176.870 0.084 0.000 1.049 76 L CA -0.750 54.153 54.840 0.104 0.000 0.804 76 L CB 1.715 43.814 42.059 0.066 0.000 1.195 76 L HN 0.334 nan 8.230 nan 0.000 0.428 77 V N 2.038 122.009 119.914 0.095 0.000 2.487 77 V HA 0.947 5.066 4.120 -0.001 0.000 0.298 77 V C 0.342 176.435 176.094 -0.001 0.000 1.028 77 V CA -0.221 62.105 62.300 0.043 0.000 0.860 77 V CB 1.369 33.226 31.823 0.057 0.000 0.991 77 V HN 1.028 nan 8.190 nan 0.000 0.427 78 G N 5.032 113.824 108.800 -0.013 0.000 2.325 78 G HA2 0.408 4.368 3.960 -0.001 0.000 0.295 78 G HA3 0.408 4.368 3.960 -0.001 0.000 0.295 78 G C -3.145 171.746 174.900 -0.014 0.000 1.274 78 G CA -0.454 44.634 45.100 -0.021 0.000 0.857 78 G HN 0.399 nan 8.290 nan 0.000 0.499 79 P HA 0.204 nan 4.420 nan 0.000 0.218 79 P C 0.199 177.496 177.300 -0.005 0.000 1.793 79 P CA 0.253 63.349 63.100 -0.007 0.000 0.941 79 P CB -0.061 31.637 31.700 -0.003 0.000 1.919 80 T N 1.978 116.528 114.554 -0.007 0.000 2.907 80 T HA 0.258 4.607 4.350 -0.001 0.000 0.298 80 T C -1.152 173.542 174.700 -0.010 0.000 1.017 80 T CA -1.595 60.500 62.100 -0.008 0.000 1.118 80 T CB 0.516 69.379 68.868 -0.008 0.000 0.948 80 T HN 0.048 nan 8.240 nan 0.000 0.531 81 P HA 0.149 nan 4.420 nan 0.000 0.229 81 P C -0.435 176.859 177.300 -0.010 0.000 1.160 81 P CA 0.365 63.459 63.100 -0.010 0.000 0.777 81 P CB 0.231 31.925 31.700 -0.011 0.000 0.814 82 V N 0.425 120.332 119.914 -0.012 0.000 2.808 82 V HA 0.228 4.347 4.120 -0.001 0.000 0.308 82 V C -0.425 175.662 176.094 -0.011 0.000 1.099 82 V CA -1.076 61.217 62.300 -0.011 0.000 0.920 82 V CB 2.086 33.902 31.823 -0.012 0.000 1.014 82 V HN -0.113 nan 8.190 nan 0.000 0.425 83 N N 3.951 122.645 118.700 -0.010 0.000 2.497 83 N HA 0.448 5.187 4.740 -0.001 0.000 0.268 83 N C -0.744 174.761 175.510 -0.009 0.000 1.171 83 N CA 0.224 53.268 53.050 -0.009 0.000 0.948 83 N CB 1.230 39.711 38.487 -0.010 0.000 1.069 83 N HN 0.558 nan 8.380 nan 0.000 0.460 84 I N 3.057 123.622 120.570 -0.008 0.000 2.436 84 I HA 0.274 4.444 4.170 -0.001 0.000 0.289 84 I C -0.322 175.791 176.117 -0.006 0.000 1.010 84 I CA -0.765 60.529 61.300 -0.009 0.000 1.098 84 I CB 1.736 39.729 38.000 -0.012 0.000 1.266 84 I HN 0.157 nan 8.210 nan 0.000 0.434 85 I N 5.535 126.101 120.570 -0.007 0.000 2.301 85 I HA 0.364 4.534 4.170 -0.001 0.000 0.292 85 I C 0.864 176.977 176.117 -0.008 0.000 1.046 85 I CA 0.078 61.375 61.300 -0.005 0.000 1.282 85 I CB 0.433 38.429 38.000 -0.007 0.000 1.409 85 I HN 0.618 nan 8.210 nan 0.000 0.484 86 G N 5.802 114.601 108.800 -0.003 0.000 2.613 86 G HA2 0.403 4.363 3.960 -0.001 0.000 0.303 86 G HA3 0.403 4.363 3.960 -0.001 0.000 0.303 86 G C 0.864 175.762 174.900 -0.003 0.000 1.312 86 G CA -0.547 44.550 45.100 -0.005 0.000 1.036 86 G HN 0.553 nan 8.290 nan 0.000 0.513 87 R N 0.133 120.631 120.500 -0.003 0.000 2.120 87 R HA -0.130 4.210 4.340 -0.001 0.000 0.234 87 R C 2.353 178.655 176.300 0.002 0.000 1.123 87 R CA 1.414 57.512 56.100 -0.002 0.000 0.975 87 R CB -0.163 30.136 30.300 -0.001 0.000 0.866 87 R HN 0.696 nan 8.270 nan 0.000 0.446 88 N N 1.199 119.903 118.700 0.007 0.000 2.272 88 N HA -0.187 4.552 4.740 -0.001 0.000 0.185 88 N C 1.468 176.985 175.510 0.012 0.000 1.014 88 N CA 1.411 54.468 53.050 0.012 0.000 0.870 88 N CB -0.167 38.331 38.487 0.019 0.000 0.975 88 N HN 0.308 nan 8.380 nan 0.000 0.433 89 L N -0.340 120.888 121.223 0.009 0.000 2.470 89 L HA 0.236 4.575 4.340 -0.001 0.000 0.219 89 L C 2.371 179.240 176.870 -0.002 0.000 1.071 89 L CA -0.050 54.795 54.840 0.008 0.000 0.850 89 L CB -0.080 41.986 42.059 0.011 0.000 1.040 89 L HN -0.027 nan 8.230 nan 0.000 0.475 90 L N 0.278 121.496 121.223 -0.009 0.000 2.079 90 L HA -0.202 4.137 4.340 -0.001 0.000 0.210 90 L C 2.837 179.695 176.870 -0.020 0.000 1.081 90 L CA 2.031 56.858 54.840 -0.021 0.000 0.752 90 L CB -0.945 41.102 42.059 -0.021 0.000 0.896 90 L HN 0.455 nan 8.230 nan 0.000 0.433 91 T N -3.539 111.009 114.554 -0.009 0.000 2.788 91 T HA -0.219 4.130 4.350 -0.001 0.000 0.268 91 T C 1.818 176.516 174.700 -0.003 0.000 1.044 91 T CA 0.890 62.986 62.100 -0.005 0.000 1.139 91 T CB -0.253 68.615 68.868 0.001 0.000 0.867 91 T HN 0.259 nan 8.240 nan 0.000 0.454 92 Q N 1.330 121.132 119.800 0.003 0.000 2.224 92 Q HA 0.114 4.454 4.340 -0.001 0.000 0.203 92 Q C 2.449 178.459 176.000 0.017 0.000 0.970 92 Q CA 1.110 56.920 55.803 0.013 0.000 0.865 92 Q CB -0.454 28.296 28.738 0.019 0.000 0.922 92 Q HN 0.902 nan 8.270 nan 0.000 0.445 93 I N -3.843 116.724 120.570 -0.005 0.000 3.793 93 I HA 0.335 4.505 4.170 -0.001 0.000 0.315 93 I C 0.780 176.856 176.117 -0.068 0.000 1.275 93 I CA 0.629 61.911 61.300 -0.030 0.000 1.214 93 I CB -0.163 37.777 38.000 -0.100 0.000 1.018 93 I HN 0.125 nan 8.210 nan 0.000 0.439 94 G N 1.824 110.603 108.800 -0.035 0.000 2.160 94 G HA2 -0.192 3.767 3.960 -0.001 0.000 0.244 94 G HA3 -0.192 3.767 3.960 -0.001 0.000 0.244 94 G C 0.287 175.158 174.900 -0.048 0.000 1.022 94 G CA 0.029 45.111 45.100 -0.030 0.000 0.741 94 G HN 0.941 nan 8.290 nan 0.000 0.508 95 A N 0.175 122.961 122.820 -0.056 0.000 2.363 95 A HA 0.851 5.171 4.320 -0.001 0.000 0.270 95 A C 0.766 178.333 177.584 -0.029 0.000 1.121 95 A CA 0.981 52.986 52.037 -0.054 0.000 0.800 95 A CB 0.594 19.558 19.000 -0.060 0.000 1.052 95 A HN 1.855 nan 8.150 nan 0.000 0.493 96 T N 0.115 114.656 114.554 -0.022 0.000 2.906 96 T HA 0.658 5.007 4.350 -0.001 0.000 0.295 96 T C -0.560 174.143 174.700 0.006 0.000 1.075 96 T CA -0.705 61.391 62.100 -0.006 0.000 1.005 96 T CB 0.889 69.753 68.868 -0.007 0.000 1.136 96 T HN 0.418 nan 8.240 nan 0.000 0.498 97 L N 2.451 123.693 121.223 0.031 0.000 2.275 97 L HA 0.511 4.850 4.340 -0.001 0.000 0.288 97 L C 0.112 177.049 176.870 0.112 0.000 1.046 97 L CA -0.735 54.150 54.840 0.075 0.000 0.805 97 L CB 0.811 42.935 42.059 0.108 0.000 1.193 97 L HN 0.669 nan 8.230 nan 0.000 0.426 98 N N 4.238 123.019 118.700 0.134 0.000 2.296 98 N HA 0.650 5.390 4.740 -0.001 0.000 0.294 98 N C -1.172 174.477 175.510 0.232 0.000 1.033 98 N CA -0.296 52.808 53.050 0.091 0.000 0.839 98 N CB 2.703 41.204 38.487 0.023 0.000 1.395 98 N HN 0.360 nan 8.380 nan 0.000 0.479 99 F N 0.000 119.930 119.950 -0.034 0.000 2.286 99 F HA 0.000 4.527 4.527 0.000 0.000 0.279 99 F CA 0.000 57.979 58.000 -0.035 0.000 1.383 99 F CB 0.000 38.973 39.000 -0.044 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574