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 3ekt_1_D DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPI VTIRIGGQLK EALLDTGADD TVLEEMNLPG KWKPKMIVGI DATA SEQUENCE GGFVKVRQYD QIPIEICGHK AIGTVLVGPT PANIIGRNLL 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 0.000 177.296 177.300 -0.007 0.000 1.155 1 P CA 0.000 63.110 63.100 0.017 0.000 0.800 1 P CB 0.000 31.707 31.700 0.012 0.000 0.726 2 Q N 1.017 120.810 119.800 -0.013 0.000 2.290 2 Q HA 0.644 4.983 4.340 -0.001 0.000 0.259 2 Q C -1.012 174.952 176.000 -0.060 0.000 0.941 2 Q CA -0.590 55.197 55.803 -0.026 0.000 0.912 2 Q CB 0.870 29.603 28.738 -0.010 0.000 1.244 2 Q HN 0.392 nan 8.270 nan 0.000 0.441 3 I N 4.052 124.573 120.570 -0.081 0.000 2.362 3 I HA 0.268 4.437 4.170 -0.001 0.000 0.289 3 I C 0.415 176.421 176.117 -0.186 0.000 0.994 3 I CA -0.644 60.576 61.300 -0.133 0.000 1.158 3 I CB 1.754 39.687 38.000 -0.113 0.000 1.315 3 I HN 0.702 nan 8.210 nan 0.000 0.451 4 T N 3.613 117.969 114.554 -0.330 0.000 2.824 4 T HA 0.523 4.872 4.350 -0.001 0.000 0.277 4 T C 0.460 174.870 174.700 -0.483 0.000 0.975 4 T CA -0.573 61.232 62.100 -0.493 0.000 0.966 4 T CB 1.390 69.603 68.868 -1.091 0.000 1.054 4 T HN 0.498 nan 8.240 nan 0.000 0.533 5 L N -0.452 120.543 121.223 -0.380 0.000 3.184 5 L HA 0.319 4.658 4.340 -0.001 0.000 0.283 5 L C 1.353 178.191 176.870 -0.053 0.000 1.218 5 L CA -0.646 54.082 54.840 -0.185 0.000 1.028 5 L CB -0.072 41.941 42.059 -0.076 0.000 1.400 5 L HN 0.919 nan 8.230 nan 0.000 0.591 6 W N 0.598 121.888 121.300 -0.016 0.000 2.519 6 W HA 0.201 4.861 4.660 -0.001 0.000 0.266 6 W C 0.926 177.436 176.519 -0.014 0.000 1.253 6 W CA 0.537 57.872 57.345 -0.016 0.000 1.274 6 W CB -0.678 28.775 29.460 -0.013 0.000 1.114 6 W HN -0.082 nan 8.180 nan 0.000 0.596 7 K N 1.694 122.037 120.400 -0.094 0.000 2.258 7 K HA 0.588 4.907 4.320 -0.001 0.000 0.236 7 K C -0.190 176.349 176.600 -0.102 0.000 1.008 7 K CA -1.348 54.908 56.287 -0.052 0.000 0.869 7 K CB 0.288 32.752 32.500 -0.060 0.000 1.171 7 K HN 0.161 nan 8.250 nan 0.000 0.447 8 R N 1.776 122.239 120.500 -0.061 0.000 2.570 8 R HA 0.122 4.462 4.340 -0.001 0.000 0.277 8 R C -1.893 174.353 176.300 -0.090 0.000 1.039 8 R CA -1.217 54.845 56.100 -0.063 0.000 1.065 8 R CB 0.517 30.794 30.300 -0.039 0.000 0.964 8 R HN 0.506 nan 8.270 nan 0.000 0.428 9 P HA 0.068 nan 4.420 nan 0.000 0.237 9 P C -0.525 176.732 177.300 -0.072 0.000 1.788 9 P CA 0.142 63.183 63.100 -0.099 0.000 1.061 9 P CB 0.050 31.693 31.700 -0.095 0.000 1.967 10 I N 3.167 123.698 120.570 -0.065 0.000 2.395 10 I HA 0.201 4.370 4.170 -0.001 0.000 0.289 10 I C 1.101 177.191 176.117 -0.045 0.000 1.023 10 I CA -0.541 60.730 61.300 -0.047 0.000 1.350 10 I CB 1.401 39.377 38.000 -0.039 0.000 1.409 10 I HN 0.053 nan 8.210 nan 0.000 0.507 11 V N 2.917 122.810 119.914 -0.035 0.000 3.158 11 V HA 0.653 4.772 4.120 -0.001 0.000 0.311 11 V C -0.067 176.016 176.094 -0.018 0.000 1.181 11 V CA -0.690 61.594 62.300 -0.028 0.000 1.054 11 V CB 1.830 33.637 31.823 -0.027 0.000 1.085 11 V HN 0.684 nan 8.190 nan 0.000 0.446 12 T N 3.654 118.201 114.554 -0.011 0.000 2.771 12 T HA 0.691 5.040 4.350 -0.001 0.000 0.291 12 T C -0.004 174.695 174.700 -0.002 0.000 0.954 12 T CA 0.062 62.158 62.100 -0.007 0.000 1.045 12 T CB 0.436 69.301 68.868 -0.005 0.000 0.917 12 T HN 0.897 nan 8.240 nan 0.000 0.484 13 I N 0.273 120.840 120.570 -0.005 0.000 2.910 13 I HA 0.785 4.954 4.170 -0.001 0.000 0.310 13 I C -0.347 175.767 176.117 -0.005 0.000 1.043 13 I CA -1.491 59.808 61.300 -0.002 0.000 1.053 13 I CB 2.104 40.100 38.000 -0.006 0.000 1.242 13 I HN 0.376 nan 8.210 nan 0.000 0.452 14 R N 3.836 124.334 120.500 -0.003 0.000 2.513 14 R HA 0.764 5.103 4.340 -0.001 0.000 0.301 14 R C -1.895 174.398 176.300 -0.012 0.000 0.968 14 R CA -0.654 55.441 56.100 -0.008 0.000 0.872 14 R CB 1.981 32.278 30.300 -0.005 0.000 1.177 14 R HN 0.923 nan 8.270 nan 0.000 0.444 15 I N 2.499 123.056 120.570 -0.020 0.000 2.692 15 I HA 0.361 4.530 4.170 -0.001 0.000 0.293 15 I C 0.356 176.450 176.117 -0.038 0.000 1.200 15 I CA 0.030 61.313 61.300 -0.029 0.000 1.036 15 I CB 2.102 40.080 38.000 -0.037 0.000 1.258 15 I HN 0.865 nan 8.210 nan 0.000 0.421 16 G N 4.689 113.465 108.800 -0.040 0.000 2.341 16 G HA2 -0.102 3.857 3.960 -0.001 0.000 0.292 16 G HA3 -0.102 3.857 3.960 -0.001 0.000 0.292 16 G C 1.041 175.922 174.900 -0.031 0.000 1.021 16 G CA 0.621 45.696 45.100 -0.042 0.000 0.905 16 G HN 2.190 nan 8.290 nan 0.000 0.508 17 G N -2.147 106.639 108.800 -0.023 0.000 2.155 17 G HA2 -0.235 3.724 3.960 -0.001 0.000 0.257 17 G HA3 -0.235 3.724 3.960 -0.001 0.000 0.257 17 G C 0.164 175.053 174.900 -0.018 0.000 0.983 17 G CA 1.179 46.269 45.100 -0.018 0.000 0.676 17 G HN 1.180 nan 8.290 nan 0.000 0.528 18 Q N -0.932 118.855 119.800 -0.021 0.000 2.387 18 Q HA 0.717 5.056 4.340 -0.001 0.000 0.273 18 Q C -0.123 175.866 176.000 -0.018 0.000 1.089 18 Q CA -0.920 54.871 55.803 -0.020 0.000 0.824 18 Q CB 2.057 30.781 28.738 -0.024 0.000 1.367 18 Q HN 0.269 nan 8.270 nan 0.000 0.443 19 L N 1.957 123.171 121.223 -0.015 0.000 2.289 19 L HA 0.534 4.873 4.340 -0.001 0.000 0.285 19 L C -0.305 176.556 176.870 -0.015 0.000 1.049 19 L CA -0.313 54.519 54.840 -0.013 0.000 0.804 19 L CB 0.926 42.979 42.059 -0.010 0.000 1.195 19 L HN 0.450 nan 8.230 nan 0.000 0.428 20 K N 1.936 122.326 120.400 -0.016 0.000 2.433 20 K HA 0.528 4.847 4.320 -0.001 0.000 0.252 20 K C -1.164 175.426 176.600 -0.016 0.000 1.015 20 K CA -0.923 55.354 56.287 -0.017 0.000 0.860 20 K CB 2.357 34.845 32.500 -0.021 0.000 1.359 20 K HN 0.434 nan 8.250 nan 0.000 0.452 21 E N 0.415 120.605 120.200 -0.017 0.000 2.204 21 E HA 0.610 4.960 4.350 -0.001 0.000 0.276 21 E C -1.234 175.354 176.600 -0.019 0.000 0.974 21 E CA -0.823 55.567 56.400 -0.017 0.000 0.815 21 E CB 1.929 31.619 29.700 -0.017 0.000 1.119 21 E HN 0.554 nan 8.360 nan 0.000 0.393 22 A N 2.340 125.148 122.820 -0.021 0.000 2.539 22 A HA 0.488 4.807 4.320 -0.001 0.000 0.296 22 A C -1.650 175.918 177.584 -0.027 0.000 1.073 22 A CA -0.732 51.292 52.037 -0.022 0.000 0.700 22 A CB 1.203 20.191 19.000 -0.020 0.000 1.296 22 A HN 0.457 nan 8.150 nan 0.000 0.405 23 L N 1.722 122.929 121.223 -0.027 0.000 2.281 23 L HA 0.463 4.802 4.340 -0.001 0.000 0.285 23 L C -0.488 176.362 176.870 -0.033 0.000 1.074 23 L CA -0.201 54.620 54.840 -0.032 0.000 0.817 23 L CB 0.339 42.381 42.059 -0.029 0.000 1.168 23 L HN 0.572 nan 8.230 nan 0.000 0.434 24 L N 5.156 126.355 121.223 -0.040 0.000 2.456 24 L HA 0.216 4.555 4.340 -0.001 0.000 0.277 24 L C -0.290 176.558 176.870 -0.037 0.000 1.124 24 L CA 0.090 54.906 54.840 -0.040 0.000 0.880 24 L CB 0.177 42.206 42.059 -0.050 0.000 1.192 24 L HN 0.590 nan 8.230 nan 0.000 0.463 25 D N 2.066 122.448 120.400 -0.030 0.000 2.420 25 D HA 0.101 4.740 4.640 -0.001 0.000 0.255 25 D C 1.109 177.396 176.300 -0.021 0.000 1.185 25 D CA -0.392 53.592 54.000 -0.026 0.000 0.904 25 D CB 1.403 42.189 40.800 -0.023 0.000 1.102 25 D HN 0.570 nan 8.370 nan 0.000 0.534 26 T N -0.377 114.164 114.554 -0.021 0.000 3.072 26 T HA 0.055 4.404 4.350 -0.001 0.000 0.266 26 T C 1.612 176.305 174.700 -0.011 0.000 1.127 26 T CA 0.618 62.710 62.100 -0.014 0.000 1.107 26 T CB 0.144 69.006 68.868 -0.009 0.000 0.910 26 T HN 0.287 nan 8.240 nan 0.000 0.513 27 G N 0.467 109.258 108.800 -0.015 0.000 3.042 27 G HA2 0.528 4.487 3.960 -0.001 0.000 0.212 27 G HA3 0.528 4.487 3.960 -0.001 0.000 0.212 27 G C 0.388 175.279 174.900 -0.015 0.000 1.166 27 G CA -0.003 45.089 45.100 -0.015 0.000 0.767 27 G HN 0.789 nan 8.290 nan 0.000 0.546 28 A N 0.395 123.207 122.820 -0.013 0.000 2.288 28 A HA 0.543 4.862 4.320 -0.001 0.000 0.320 28 A C 0.631 178.212 177.584 -0.004 0.000 1.217 28 A CA -0.491 51.540 52.037 -0.010 0.000 0.840 28 A CB 0.937 19.931 19.000 -0.011 0.000 1.179 28 A HN 0.031 nan 8.150 nan 0.000 0.504 29 D N 0.884 121.284 120.400 -0.000 0.000 2.144 29 D HA -0.039 4.600 4.640 -0.001 0.000 0.200 29 D C -0.135 176.170 176.300 0.008 0.000 0.978 29 D CA 1.592 55.595 54.000 0.005 0.000 0.833 29 D CB 0.244 41.050 40.800 0.010 0.000 0.961 29 D HN 0.616 nan 8.370 nan 0.000 0.470 30 D N -0.621 119.785 120.400 0.009 0.000 2.527 30 D HA 0.220 4.859 4.640 -0.001 0.000 0.233 30 D C -0.410 175.897 176.300 0.011 0.000 1.063 30 D CA -0.361 53.648 54.000 0.015 0.000 0.880 30 D CB 1.678 42.491 40.800 0.022 0.000 1.457 30 D HN -0.280 nan 8.370 nan 0.000 0.475 31 T N 0.724 115.286 114.554 0.015 0.000 2.794 31 T HA 0.388 4.738 4.350 -0.001 0.000 0.296 31 T C 0.009 174.719 174.700 0.016 0.000 0.949 31 T CA -0.296 61.810 62.100 0.011 0.000 1.101 31 T CB 0.577 69.452 68.868 0.012 0.000 0.905 31 T HN 0.040 nan 8.240 nan 0.000 0.516 32 V N 5.632 125.550 119.914 0.007 0.000 2.531 32 V HA 0.491 4.610 4.120 -0.001 0.000 0.301 32 V C -0.300 175.793 176.094 -0.003 0.000 1.034 32 V CA -0.895 61.409 62.300 0.007 0.000 0.865 32 V CB 1.591 33.416 31.823 0.003 0.000 0.995 32 V HN 0.717 nan 8.190 nan 0.000 0.424 33 L N 2.962 124.182 121.223 -0.005 0.000 2.334 33 L HA 0.593 4.932 4.340 -0.001 0.000 0.273 33 L C 0.470 177.327 176.870 -0.022 0.000 1.013 33 L CA -0.760 54.069 54.840 -0.017 0.000 0.816 33 L CB 1.935 43.978 42.059 -0.026 0.000 1.278 33 L HN 0.604 nan 8.230 nan 0.000 0.431 34 E N 1.156 121.341 120.200 -0.025 0.000 2.438 34 E HA -0.008 4.341 4.350 -0.001 0.000 0.261 34 E C -0.314 176.265 176.600 -0.035 0.000 1.103 34 E CA -0.357 56.027 56.400 -0.026 0.000 0.959 34 E CB 0.454 30.140 29.700 -0.024 0.000 0.958 34 E HN 0.336 nan 8.360 nan 0.000 0.447 35 E N 1.694 121.873 120.200 -0.035 0.000 2.608 35 E HA -0.067 4.283 4.350 -0.001 0.000 0.259 35 E C -0.101 176.469 176.600 -0.050 0.000 0.951 35 E CA 0.983 57.356 56.400 -0.044 0.000 0.945 35 E CB 0.168 29.845 29.700 -0.039 0.000 0.916 35 E HN 0.414 nan 8.360 nan 0.000 0.477 36 M N 1.389 120.948 119.600 -0.068 0.000 2.833 36 M HA 0.420 4.899 4.480 -0.001 0.000 0.270 36 M C -1.193 175.042 176.300 -0.109 0.000 1.209 36 M CA -1.020 54.232 55.300 -0.079 0.000 0.826 36 M CB 1.572 34.120 32.600 -0.087 0.000 1.657 36 M HN -0.072 nan 8.290 nan 0.000 0.492 37 N N 1.516 120.150 118.700 -0.109 0.000 2.438 37 N HA 0.732 5.472 4.740 -0.001 0.000 0.282 37 N C -1.542 173.841 175.510 -0.213 0.000 1.037 37 N CA -0.248 52.726 53.050 -0.127 0.000 0.942 37 N CB 1.935 40.384 38.487 -0.062 0.000 1.136 37 N HN 0.566 nan 8.380 nan 0.000 0.481 38 L N 2.188 123.187 121.223 -0.373 0.000 2.323 38 L HA 0.588 4.927 4.340 -0.001 0.000 0.265 38 L C -2.183 174.545 176.870 -0.236 0.000 1.012 38 L CA -1.885 52.682 54.840 -0.455 0.000 0.820 38 L CB 2.097 43.581 42.059 -0.959 0.000 1.334 38 L HN 0.287 nan 8.230 nan 0.000 0.427 39 P HA 0.542 nan 4.420 nan 0.000 0.288 39 P C -0.098 177.304 177.300 0.170 0.000 1.267 39 P CA 0.027 63.154 63.100 0.046 0.000 0.815 39 P CB 1.492 33.206 31.700 0.024 0.000 0.989 40 G N -0.274 108.660 108.800 0.224 0.000 2.500 40 G HA2 0.277 4.236 3.960 -0.001 0.000 0.209 40 G HA3 0.277 4.236 3.960 -0.001 0.000 0.209 40 G C -0.407 174.676 174.900 0.305 0.000 1.283 40 G CA -0.334 44.898 45.100 0.220 0.000 0.960 40 G HN 0.665 nan 8.290 nan 0.000 0.528 41 K N -0.228 120.278 120.400 0.177 0.000 2.168 41 K HA 0.686 5.005 4.320 -0.001 0.000 0.258 41 K C 0.322 176.977 176.600 0.092 0.000 1.010 41 K CA 0.853 57.168 56.287 0.046 0.000 0.929 41 K CB 0.509 32.987 32.500 -0.036 0.000 0.998 41 K HN 2.006 nan 8.250 nan 0.000 0.479 42 W N -2.495 118.697 121.300 -0.179 0.000 3.213 42 W HA 0.668 5.328 4.660 -0.000 0.000 0.318 42 W C -0.652 175.727 176.519 -0.233 0.000 1.248 42 W CA -0.766 56.355 57.345 -0.372 0.000 1.187 42 W CB 0.388 29.300 29.460 -0.913 0.000 1.403 42 W HN 0.860 nan 8.180 nan 0.000 0.556 43 K N 2.674 123.143 120.400 0.115 0.000 2.221 43 K HA 0.673 4.992 4.320 -0.001 0.000 0.258 43 K C -2.811 173.985 176.600 0.327 0.000 0.944 43 K CA -1.689 54.638 56.287 0.066 0.000 0.823 43 K CB 0.939 33.443 32.500 0.007 0.000 1.113 43 K HN 0.328 nan 8.250 nan 0.000 0.431 44 P HA 0.275 nan 4.420 nan 0.000 0.271 44 P C -1.006 176.375 177.300 0.135 0.000 1.216 44 P CA -0.134 63.145 63.100 0.299 0.000 0.776 44 P CB 0.743 32.595 31.700 0.253 0.000 0.881 45 K N 2.419 122.879 120.400 0.100 0.000 2.482 45 K HA 0.557 4.876 4.320 -0.001 0.000 0.257 45 K C -0.214 176.426 176.600 0.068 0.000 0.969 45 K CA -0.877 55.452 56.287 0.069 0.000 0.842 45 K CB 2.017 34.553 32.500 0.060 0.000 1.359 45 K HN 0.446 nan 8.250 nan 0.000 0.441 46 M N 2.837 122.481 119.600 0.073 0.000 2.336 46 M HA 0.514 4.993 4.480 -0.001 0.000 0.342 46 M C 0.145 176.527 176.300 0.137 0.000 1.128 46 M CA -0.741 54.624 55.300 0.109 0.000 1.016 46 M CB 0.900 33.560 32.600 0.101 0.000 1.665 46 M HN 0.587 nan 8.290 nan 0.000 0.445 47 I N -0.107 120.551 120.570 0.147 0.000 2.892 47 I HA 0.830 4.999 4.170 -0.001 0.000 0.306 47 I C -1.030 175.141 176.117 0.090 0.000 1.078 47 I CA -1.148 60.218 61.300 0.110 0.000 1.032 47 I CB 2.265 40.295 38.000 0.050 0.000 1.229 47 I HN 0.362 nan 8.210 nan 0.000 0.435 48 V N 3.126 123.017 119.914 -0.038 0.000 2.495 48 V HA 0.898 5.018 4.120 -0.001 0.000 0.298 48 V C 0.189 176.165 176.094 -0.197 0.000 1.031 48 V CA 0.216 62.338 62.300 -0.296 0.000 0.871 48 V CB 1.340 32.849 31.823 -0.524 0.000 0.988 48 V HN 1.096 nan 8.190 nan 0.000 0.432 49 G N 3.952 112.629 108.800 -0.203 0.000 3.251 49 G HA2 0.412 4.371 3.960 -0.001 0.000 0.248 49 G HA3 0.412 4.371 3.960 -0.001 0.000 0.248 49 G C 0.560 175.376 174.900 -0.140 0.000 1.320 49 G CA -0.388 44.632 45.100 -0.132 0.000 0.982 49 G HN 0.670 nan 8.290 nan 0.000 0.575 50 I N 0.198 120.713 120.570 -0.092 0.000 2.454 50 I HA -0.005 4.164 4.170 -0.001 0.000 0.254 50 I C 2.247 178.317 176.117 -0.079 0.000 1.156 50 I CA 1.513 62.766 61.300 -0.078 0.000 1.433 50 I CB 0.229 38.197 38.000 -0.052 0.000 1.082 50 I HN 0.486 nan 8.210 nan 0.000 0.432 51 G N -0.403 108.350 108.800 -0.078 0.000 3.277 51 G HA2 0.496 4.455 3.960 -0.001 0.000 0.243 51 G HA3 0.496 4.455 3.960 -0.001 0.000 0.243 51 G C 0.516 175.375 174.900 -0.068 0.000 1.107 51 G CA 0.392 45.458 45.100 -0.058 0.000 0.771 51 G HN 0.607 nan 8.290 nan 0.000 0.544 52 G N -0.408 108.307 108.800 -0.143 0.000 2.384 52 G HA2 0.001 3.960 3.960 -0.001 0.000 0.204 52 G HA3 0.001 3.960 3.960 -0.001 0.000 0.204 52 G C -0.716 174.025 174.900 -0.265 0.000 1.237 52 G CA -1.054 43.920 45.100 -0.209 0.000 1.060 52 G HN 0.233 nan 8.290 nan 0.000 0.514 53 F N 0.326 120.277 119.950 0.002 0.000 2.384 53 F HA 0.617 5.144 4.527 -0.001 0.000 0.338 53 F C 1.007 176.808 175.800 0.002 0.000 1.103 53 F CA 0.293 58.295 58.000 0.003 0.000 1.157 53 F CB 1.867 40.869 39.000 0.004 0.000 1.167 53 F HN 0.685 nan 8.300 nan 0.000 0.529 54 V N 0.364 120.381 119.914 0.172 0.000 2.841 54 V HA 0.874 4.994 4.120 -0.001 0.000 0.310 54 V C -0.784 175.366 176.094 0.093 0.000 1.090 54 V CA -0.832 61.529 62.300 0.103 0.000 0.930 54 V CB 1.266 33.117 31.823 0.047 0.000 1.014 54 V HN 0.848 nan 8.190 nan 0.000 0.425 55 K N 3.859 124.297 120.400 0.064 0.000 2.234 55 K HA 0.834 5.153 4.320 -0.001 0.000 0.282 55 K C -0.281 176.330 176.600 0.017 0.000 1.039 55 K CA 0.153 56.469 56.287 0.048 0.000 0.928 55 K CB 1.124 33.650 32.500 0.043 0.000 1.039 55 K HN 2.182 nan 8.250 nan 0.000 0.470 56 V N -1.537 118.383 119.914 0.011 0.000 3.141 56 V HA 0.727 4.846 4.120 -0.001 0.000 0.312 56 V C -0.540 175.508 176.094 -0.078 0.000 1.157 56 V CA -1.469 60.811 62.300 -0.033 0.000 1.041 56 V CB 2.036 33.855 31.823 -0.006 0.000 1.071 56 V HN 0.832 nan 8.190 nan 0.000 0.441 57 R N 1.508 121.890 120.500 -0.197 0.000 2.294 57 R HA 0.477 4.816 4.340 -0.001 0.000 0.319 57 R C -0.653 175.537 176.300 -0.184 0.000 0.984 57 R CA -0.431 55.446 56.100 -0.371 0.000 0.861 57 R CB 1.713 31.404 30.300 -1.017 0.000 1.104 57 R HN 0.881 nan 8.270 nan 0.000 0.451 58 Q N 3.463 123.219 119.800 -0.073 0.000 2.331 58 Q HA 0.199 4.539 4.340 -0.001 0.000 0.257 58 Q C -1.427 174.510 176.000 -0.105 0.000 0.957 58 Q CA -0.443 55.352 55.803 -0.012 0.000 0.923 58 Q CB 0.725 29.491 28.738 0.048 0.000 1.212 58 Q HN 0.509 nan 8.270 nan 0.000 0.443 59 Y N 2.406 122.768 120.300 0.103 0.000 2.341 59 Y HA 0.313 4.862 4.550 -0.002 0.000 0.337 59 Y C -0.103 175.842 175.900 0.074 0.000 1.014 59 Y CA -0.770 57.397 58.100 0.111 0.000 1.111 59 Y CB 1.427 39.931 38.460 0.073 0.000 1.194 59 Y HN 0.561 nan 8.280 nan 0.000 0.462 60 D N 1.596 122.116 120.400 0.200 0.000 2.268 60 D HA 0.375 5.015 4.640 -0.001 0.000 0.249 60 D C 0.225 176.595 176.300 0.116 0.000 1.008 60 D CA 0.312 54.388 54.000 0.127 0.000 0.939 60 D CB 1.459 42.309 40.800 0.083 0.000 1.170 60 D HN 0.715 nan 8.370 nan 0.000 0.468 61 Q N 0.355 120.203 119.800 0.081 0.000 2.470 61 Q HA -0.160 4.180 4.340 -0.001 0.000 0.294 61 Q C -0.525 175.511 176.000 0.060 0.000 1.356 61 Q CA 0.677 56.517 55.803 0.062 0.000 0.805 61 Q CB -2.524 26.247 28.738 0.056 0.000 1.157 61 Q HN 0.381 nan 8.270 nan 0.000 0.431 62 I N 0.539 121.145 120.570 0.059 0.000 2.315 62 I HA 0.387 4.557 4.170 -0.001 0.000 0.291 62 I C -2.195 173.935 176.117 0.022 0.000 1.006 62 I CA -2.734 58.589 61.300 0.037 0.000 1.265 62 I CB 1.221 39.240 38.000 0.030 0.000 1.387 62 I HN 0.140 nan 8.210 nan 0.000 0.475 63 P HA 0.329 nan 4.420 nan 0.000 0.267 63 P C -0.378 176.924 177.300 0.003 0.000 1.205 63 P CA 0.171 63.277 63.100 0.009 0.000 0.765 63 P CB 1.002 32.705 31.700 0.005 0.000 0.828 64 I N 1.136 121.711 120.570 0.009 0.000 2.913 64 I HA 0.411 4.580 4.170 -0.001 0.000 0.302 64 I C -1.284 174.842 176.117 0.015 0.000 1.246 64 I CA -0.917 60.387 61.300 0.006 0.000 1.010 64 I CB 2.526 40.529 38.000 0.006 0.000 1.259 64 I HN 0.207 nan 8.210 nan 0.000 0.434 65 E N 5.911 126.120 120.200 0.015 0.000 2.256 65 E HA 0.561 4.911 4.350 -0.001 0.000 0.268 65 E C -1.734 174.886 176.600 0.033 0.000 0.877 65 E CA -0.656 55.761 56.400 0.028 0.000 0.757 65 E CB 2.071 31.782 29.700 0.018 0.000 1.183 65 E HN 0.478 nan 8.360 nan 0.000 0.418 66 I N 4.005 124.610 120.570 0.058 0.000 2.420 66 I HA 0.208 4.377 4.170 -0.001 0.000 0.282 66 I C -0.132 176.038 176.117 0.089 0.000 1.019 66 I CA -0.494 60.833 61.300 0.045 0.000 1.130 66 I CB 1.575 39.584 38.000 0.015 0.000 1.262 66 I HN 0.760 nan 8.210 nan 0.000 0.454 67 C N 5.713 125.053 119.300 0.067 0.000 4.268 67 C HA -0.175 4.285 4.460 -0.001 0.000 0.299 67 C C 1.613 176.696 174.990 0.154 0.000 1.429 67 C CA 0.803 59.876 59.018 0.092 0.000 2.018 67 C CB -2.236 25.552 27.740 0.080 0.000 1.277 67 C HN 1.372 nan 8.230 nan 0.000 0.767 68 G N -0.456 108.397 108.800 0.088 0.000 2.159 68 G HA2 -0.228 3.731 3.960 -0.001 0.000 0.256 68 G HA3 -0.228 3.731 3.960 -0.001 0.000 0.256 68 G C -0.105 174.764 174.900 -0.051 0.000 0.977 68 G CA 0.583 45.692 45.100 0.014 0.000 0.652 68 G HN 0.984 nan 8.290 nan 0.000 0.531 69 H N 0.872 119.937 119.070 -0.007 0.000 2.519 69 H HA 0.374 4.929 4.556 -0.002 0.000 0.316 69 H C 0.276 175.602 175.328 -0.004 0.000 1.065 69 H CA -0.280 55.765 56.048 -0.005 0.000 1.264 69 H CB 1.016 30.775 29.762 -0.005 0.000 1.413 69 H HN 0.230 nan 8.280 nan 0.000 0.465 70 K N 1.766 122.206 120.400 0.067 0.000 2.144 70 K HA 0.655 4.975 4.320 -0.001 0.000 0.270 70 K C -0.498 176.131 176.600 0.049 0.000 1.005 70 K CA -0.495 55.817 56.287 0.042 0.000 0.932 70 K CB 1.562 34.070 32.500 0.013 0.000 1.021 70 K HN 0.662 nan 8.250 nan 0.000 0.462 71 A N 2.389 125.231 122.820 0.037 0.000 2.599 71 A HA 0.667 4.986 4.320 -0.001 0.000 0.290 71 A C -1.548 176.052 177.584 0.025 0.000 1.101 71 A CA -0.769 51.287 52.037 0.033 0.000 0.674 71 A CB 1.057 20.078 19.000 0.035 0.000 1.277 71 A HN 0.613 nan 8.150 nan 0.000 0.419 72 I N 0.405 120.990 120.570 0.025 0.000 2.498 72 I HA 0.677 4.846 4.170 -0.001 0.000 0.290 72 I C 0.480 176.614 176.117 0.029 0.000 1.032 72 I CA -0.215 61.100 61.300 0.026 0.000 1.073 72 I CB 2.258 40.273 38.000 0.025 0.000 1.251 72 I HN 1.053 nan 8.210 nan 0.000 0.426 73 G N 3.141 111.961 108.800 0.034 0.000 2.561 73 G HA2 0.379 4.338 3.960 -0.001 0.000 0.310 73 G HA3 0.379 4.338 3.960 -0.001 0.000 0.310 73 G C -1.419 173.513 174.900 0.052 0.000 1.292 73 G CA -0.393 44.730 45.100 0.038 0.000 0.811 73 G HN 0.321 nan 8.290 nan 0.000 0.482 74 T N 0.441 115.027 114.554 0.054 0.000 2.780 74 T HA 0.533 4.882 4.350 -0.001 0.000 0.294 74 T C -0.373 174.371 174.700 0.073 0.000 0.949 74 T CA -0.039 62.105 62.100 0.073 0.000 1.074 74 T CB 1.273 70.179 68.868 0.063 0.000 0.910 74 T HN 0.468 nan 8.240 nan 0.000 0.501 75 V N 5.600 125.579 119.914 0.107 0.000 2.444 75 V HA 0.413 4.532 4.120 -0.001 0.000 0.294 75 V C -0.126 176.057 176.094 0.149 0.000 1.022 75 V CA -0.874 61.483 62.300 0.096 0.000 0.850 75 V CB 1.444 33.306 31.823 0.063 0.000 0.992 75 V HN 0.729 nan 8.190 nan 0.000 0.426 76 L N 5.154 126.434 121.223 0.096 0.000 2.334 76 L HA 0.709 5.048 4.340 -0.001 0.000 0.277 76 L C -0.514 176.399 176.870 0.072 0.000 1.075 76 L CA -0.680 54.213 54.840 0.088 0.000 0.804 76 L CB 1.614 43.700 42.059 0.047 0.000 1.174 76 L HN 0.323 nan 8.230 nan 0.000 0.438 77 V N 1.297 121.251 119.914 0.067 0.000 2.638 77 V HA 0.952 5.071 4.120 -0.001 0.000 0.306 77 V C 0.238 176.314 176.094 -0.030 0.000 1.052 77 V CA -0.254 62.059 62.300 0.021 0.000 0.885 77 V CB 1.562 33.412 31.823 0.045 0.000 0.999 77 V HN 1.023 nan 8.190 nan 0.000 0.424 78 G N 4.607 113.388 108.800 -0.032 0.000 2.321 78 G HA2 0.429 4.389 3.960 -0.001 0.000 0.296 78 G HA3 0.429 4.389 3.960 -0.001 0.000 0.296 78 G C -3.244 171.641 174.900 -0.025 0.000 1.287 78 G CA -0.540 44.537 45.100 -0.038 0.000 0.846 78 G HN 0.427 nan 8.290 nan 0.000 0.508 79 P HA 0.234 nan 4.420 nan 0.000 0.237 79 P C -0.024 177.270 177.300 -0.011 0.000 1.788 79 P CA 0.365 63.457 63.100 -0.014 0.000 1.061 79 P CB 0.183 31.878 31.700 -0.009 0.000 1.967 80 T N 2.217 116.763 114.554 -0.013 0.000 2.902 80 T HA 0.415 4.764 4.350 -0.001 0.000 0.283 80 T C -1.496 173.195 174.700 -0.014 0.000 1.009 80 T CA -2.257 59.835 62.100 -0.013 0.000 1.051 80 T CB 1.015 69.875 68.868 -0.013 0.000 0.999 80 T HN 0.050 nan 8.240 nan 0.000 0.474 81 P HA 0.328 nan 4.420 nan 0.000 0.249 81 P C -0.424 176.867 177.300 -0.015 0.000 1.229 81 P CA 0.012 63.104 63.100 -0.014 0.000 0.788 81 P CB 0.174 31.866 31.700 -0.014 0.000 1.072 82 A N -0.151 122.659 122.820 -0.016 0.000 2.547 82 A HA 0.467 4.786 4.320 -0.001 0.000 0.297 82 A C -0.864 176.710 177.584 -0.018 0.000 1.056 82 A CA -0.712 51.315 52.037 -0.017 0.000 0.688 82 A CB 0.687 19.676 19.000 -0.018 0.000 1.282 82 A HN -0.173 nan 8.150 nan 0.000 0.400 83 N N 0.931 119.620 118.700 -0.018 0.000 2.452 83 N HA 0.343 5.083 4.740 -0.001 0.000 0.266 83 N C -0.861 174.638 175.510 -0.018 0.000 1.209 83 N CA 0.662 53.700 53.050 -0.019 0.000 0.929 83 N CB 0.401 38.876 38.487 -0.020 0.000 1.063 83 N HN 0.554 nan 8.380 nan 0.000 0.472 84 I N 3.396 123.956 120.570 -0.016 0.000 2.447 84 I HA 0.277 4.446 4.170 -0.001 0.000 0.287 84 I C -0.442 175.667 176.117 -0.013 0.000 1.023 84 I CA -0.722 60.568 61.300 -0.016 0.000 1.083 84 I CB 1.650 39.642 38.000 -0.015 0.000 1.245 84 I HN 0.160 nan 8.210 nan 0.000 0.434 85 I N 5.615 126.176 120.570 -0.017 0.000 2.304 85 I HA 0.410 4.579 4.170 -0.001 0.000 0.291 85 I C 0.813 176.922 176.117 -0.015 0.000 1.018 85 I CA -0.050 61.241 61.300 -0.015 0.000 1.260 85 I CB 0.605 38.593 38.000 -0.020 0.000 1.390 85 I HN 0.591 nan 8.210 nan 0.000 0.475 86 G N 5.628 114.423 108.800 -0.008 0.000 2.613 86 G HA2 0.412 4.371 3.960 -0.001 0.000 0.303 86 G HA3 0.412 4.371 3.960 -0.001 0.000 0.303 86 G C 0.800 175.696 174.900 -0.007 0.000 1.312 86 G CA -0.566 44.530 45.100 -0.007 0.000 1.036 86 G HN 0.560 nan 8.290 nan 0.000 0.513 87 R N 0.099 120.596 120.500 -0.004 0.000 2.193 87 R HA -0.124 4.215 4.340 -0.001 0.000 0.229 87 R C 2.358 178.658 176.300 -0.001 0.000 1.110 87 R CA 1.338 57.435 56.100 -0.004 0.000 0.988 87 R CB -0.101 30.198 30.300 -0.001 0.000 0.871 87 R HN 0.692 nan 8.270 nan 0.000 0.458 88 N N 1.162 119.864 118.700 0.004 0.000 2.166 88 N HA -0.192 4.547 4.740 -0.001 0.000 0.186 88 N C 1.628 177.142 175.510 0.006 0.000 1.019 88 N CA 1.459 54.514 53.050 0.008 0.000 0.856 88 N CB -0.335 38.161 38.487 0.015 0.000 0.993 88 N HN 0.275 nan 8.380 nan 0.000 0.426 89 L N 0.027 121.251 121.223 0.001 0.000 2.253 89 L HA 0.175 4.515 4.340 -0.001 0.000 0.205 89 L C 2.590 179.451 176.870 -0.016 0.000 1.078 89 L CA 0.094 54.933 54.840 -0.002 0.000 0.805 89 L CB -0.276 41.783 42.059 -0.001 0.000 0.963 89 L HN -0.001 nan 8.230 nan 0.000 0.459 90 L N 0.110 121.319 121.223 -0.023 0.000 2.043 90 L HA -0.253 4.086 4.340 -0.001 0.000 0.212 90 L C 2.867 179.715 176.870 -0.036 0.000 1.075 90 L CA 2.144 56.961 54.840 -0.038 0.000 0.752 90 L CB -1.173 40.867 42.059 -0.031 0.000 0.891 90 L HN 0.492 nan 8.230 nan 0.000 0.432 91 T N -3.306 111.237 114.554 -0.019 0.000 2.708 91 T HA -0.281 4.068 4.350 -0.001 0.000 0.266 91 T C 1.802 176.494 174.700 -0.012 0.000 1.037 91 T CA 1.330 63.422 62.100 -0.013 0.000 1.146 91 T CB -0.342 68.524 68.868 -0.004 0.000 0.865 91 T HN 0.137 nan 8.240 nan 0.000 0.435 92 Q N 1.939 121.735 119.800 -0.006 0.000 2.112 92 Q HA -0.057 4.283 4.340 -0.001 0.000 0.206 92 Q C 2.143 178.146 176.000 0.004 0.000 0.987 92 Q CA 1.974 57.780 55.803 0.004 0.000 0.858 92 Q CB -0.755 27.990 28.738 0.011 0.000 0.905 92 Q HN 0.915 nan 8.270 nan 0.000 0.420 93 I N -4.447 116.109 120.570 -0.023 0.000 3.684 93 I HA 0.353 4.523 4.170 -0.001 0.000 0.304 93 I C 0.922 176.979 176.117 -0.100 0.000 1.278 93 I CA 0.744 62.010 61.300 -0.057 0.000 1.272 93 I CB -0.295 37.608 38.000 -0.161 0.000 1.029 93 I HN 0.271 nan 8.210 nan 0.000 0.458 94 G N 1.199 109.964 108.800 -0.057 0.000 2.130 94 G HA2 -0.258 3.701 3.960 -0.001 0.000 0.216 94 G HA3 -0.258 3.701 3.960 -0.001 0.000 0.216 94 G C 0.140 175.006 174.900 -0.056 0.000 0.999 94 G CA -0.058 45.017 45.100 -0.041 0.000 0.686 94 G HN 0.529 nan 8.290 nan 0.000 0.515 95 C N 2.270 121.529 119.300 -0.068 0.000 2.585 95 C HA 0.788 5.247 4.460 -0.001 0.000 0.406 95 C C 1.223 176.194 174.990 -0.031 0.000 1.312 95 C CA 0.843 59.824 59.018 -0.062 0.000 1.924 95 C CB -0.433 27.265 27.740 -0.071 0.000 2.578 95 C HN 1.006 nan 8.230 nan 0.000 0.580 96 T N 4.608 119.150 114.554 -0.020 0.000 2.916 96 T HA 0.625 4.974 4.350 -0.001 0.000 0.292 96 T C -0.751 173.958 174.700 0.015 0.000 1.055 96 T CA -0.811 61.288 62.100 -0.001 0.000 1.009 96 T CB 1.004 69.871 68.868 -0.001 0.000 1.118 96 T HN 0.584 nan 8.240 nan 0.000 0.497 97 L N 2.091 123.340 121.223 0.043 0.000 2.334 97 L HA 0.552 4.891 4.340 -0.001 0.000 0.277 97 L C 0.121 177.067 176.870 0.127 0.000 1.075 97 L CA -0.833 54.063 54.840 0.093 0.000 0.804 97 L CB 0.878 43.017 42.059 0.134 0.000 1.174 97 L HN 0.687 nan 8.230 nan 0.000 0.438 98 N N 3.574 122.381 118.700 0.179 0.000 2.397 98 N HA 0.604 5.343 4.740 -0.001 0.000 0.291 98 N C -1.278 174.413 175.510 0.302 0.000 1.065 98 N CA -0.289 52.844 53.050 0.139 0.000 0.884 98 N CB 2.715 41.239 38.487 0.061 0.000 1.551 98 N HN 0.414 nan 8.380 nan 0.000 0.487 99 F N 0.000 119.955 119.950 0.009 0.000 2.286 99 F HA 0.000 4.526 4.527 -0.001 0.000 0.279 99 F CA 0.000 58.009 58.000 0.015 0.000 1.383 99 F CB 0.000 39.010 39.000 0.017 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574