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 3i8i_1_Z DATA FIRST_RESID 2 DATA SEQUENCE SKVCEISGKR PIVANSIQRR GKAKREGGVG KKTTGISKRR QYPNLQKVRV DATA SEQUENCE RVAGQEITFR VAASHIPKVY ELVERAKGLK LEGLSPKEIK KELLKLL 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.617 174.600 0.028 0.000 1.055 2 S CA 0.000 58.209 58.200 0.015 0.000 1.107 2 S CB 0.000 63.206 63.200 0.010 0.000 0.593 3 K N 2.036 122.463 120.400 0.046 0.000 2.737 3 K HA 0.436 4.756 4.320 -0.000 0.000 0.251 3 K C -0.339 176.286 176.600 0.042 0.000 1.280 3 K CA -0.063 56.270 56.287 0.077 0.000 1.219 3 K CB 0.191 32.797 32.500 0.176 0.000 1.587 3 K HN 0.450 nan 8.250 nan 0.000 0.279 4 V N 1.925 121.853 119.914 0.022 0.000 2.656 4 V HA 0.264 4.384 4.120 -0.000 0.000 0.307 4 V C -0.678 175.422 176.094 0.010 0.000 1.051 4 V CA -1.195 61.107 62.300 0.003 0.000 0.893 4 V CB 1.407 33.224 31.823 -0.011 0.000 0.999 4 V HN 0.606 nan 8.190 nan 0.000 0.426 5 C N 5.717 125.015 119.300 -0.004 0.000 2.638 5 C HA 0.239 4.699 4.460 -0.000 0.000 0.410 5 C C 1.670 176.669 174.990 0.015 0.000 1.404 5 C CA 0.388 59.407 59.018 0.003 0.000 1.651 5 C CB -0.761 26.949 27.740 -0.051 0.000 2.495 5 C HN 1.064 nan 8.230 nan 0.000 0.606 6 E N 3.365 123.602 120.200 0.061 0.000 2.204 6 E HA -0.146 4.204 4.350 -0.000 0.000 0.195 6 E C 1.487 178.140 176.600 0.089 0.000 0.990 6 E CA 1.273 57.723 56.400 0.082 0.000 0.821 6 E CB 0.194 29.977 29.700 0.139 0.000 0.750 6 E HN 0.820 nan 8.360 nan 0.000 0.477 7 I N 0.446 121.065 120.570 0.082 0.000 2.594 7 I HA -0.167 4.003 4.170 -0.000 0.000 0.237 7 I C 2.610 178.737 176.117 0.016 0.000 1.071 7 I CA 0.863 62.210 61.300 0.078 0.000 1.427 7 I CB -0.193 37.873 38.000 0.110 0.000 1.218 7 I HN 0.073 nan 8.210 nan 0.000 0.444 8 S N 0.583 116.204 115.700 -0.131 0.000 2.453 8 S HA -0.003 4.467 4.470 -0.000 0.000 0.231 8 S C 1.799 176.297 174.600 -0.170 0.000 1.005 8 S CA 0.912 58.907 58.200 -0.343 0.000 0.949 8 S CB -0.019 62.553 63.200 -1.048 0.000 0.774 8 S HN 0.710 nan 8.310 nan 0.000 0.510 9 G N 1.128 109.866 108.800 -0.104 0.000 2.205 9 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.261 9 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.261 9 G C 0.041 174.898 174.900 -0.071 0.000 0.980 9 G CA 0.309 45.372 45.100 -0.061 0.000 0.632 9 G HN 0.638 nan 8.290 nan 0.000 0.533 10 K N 1.048 121.385 120.400 -0.107 0.000 2.524 10 K HA 0.272 4.592 4.320 -0.000 0.000 0.279 10 K C 0.956 177.521 176.600 -0.059 0.000 0.993 10 K CA 0.803 57.040 56.287 -0.085 0.000 1.030 10 K CB 0.214 32.657 32.500 -0.097 0.000 0.891 10 K HN 0.730 nan 8.250 nan 0.000 0.488 11 R N 2.384 122.847 120.500 -0.060 0.000 2.808 11 R HA 0.455 4.795 4.340 -0.000 0.000 0.272 11 R C -2.922 173.310 176.300 -0.113 0.000 0.995 11 R CA -2.250 53.808 56.100 -0.071 0.000 0.917 11 R CB 0.866 31.126 30.300 -0.065 0.000 1.217 11 R HN 0.328 nan 8.270 nan 0.000 0.471 12 P HA -0.003 nan 4.420 nan 0.000 0.265 12 P C -0.224 176.936 177.300 -0.233 0.000 1.187 12 P CA 0.175 63.073 63.100 -0.337 0.000 0.766 12 P CB 0.617 31.866 31.700 -0.752 0.000 0.820 13 I N -0.403 120.054 120.570 -0.189 0.000 3.023 13 I HA 0.646 4.816 4.170 -0.000 0.000 0.312 13 I C -0.743 175.310 176.117 -0.106 0.000 1.056 13 I CA -1.522 59.708 61.300 -0.116 0.000 1.033 13 I CB 2.122 40.081 38.000 -0.068 0.000 1.233 13 I HN -0.028 nan 8.210 nan 0.000 0.462 14 V N 2.454 122.328 119.914 -0.067 0.000 2.483 14 V HA 0.858 4.978 4.120 -0.000 0.000 0.295 14 V C 0.251 176.332 176.094 -0.022 0.000 1.035 14 V CA -0.212 62.062 62.300 -0.044 0.000 0.896 14 V CB 1.084 32.886 31.823 -0.036 0.000 0.986 14 V HN 1.001 nan 8.190 nan 0.000 0.447 15 A N 3.906 126.721 122.820 -0.008 0.000 2.539 15 A HA 0.747 5.067 4.320 -0.000 0.000 0.296 15 A C -0.817 176.771 177.584 0.007 0.000 1.073 15 A CA -0.814 51.223 52.037 0.001 0.000 0.700 15 A CB 1.505 20.509 19.000 0.006 0.000 1.296 15 A HN 0.656 nan 8.150 nan 0.000 0.405 16 N N 0.829 119.533 118.700 0.006 0.000 2.479 16 N HA 0.379 5.119 4.740 -0.000 0.000 0.285 16 N C -0.535 174.981 175.510 0.011 0.000 1.075 16 N CA 0.116 53.171 53.050 0.008 0.000 0.967 16 N CB 1.735 40.225 38.487 0.005 0.000 1.137 16 N HN 0.562 nan 8.380 nan 0.000 0.472 17 S N 2.692 118.399 115.700 0.012 0.000 2.438 17 S HA 0.517 4.987 4.470 -0.000 0.000 0.293 17 S C -0.252 174.354 174.600 0.010 0.000 1.141 17 S CA -0.728 57.480 58.200 0.013 0.000 1.080 17 S CB -0.139 63.071 63.200 0.016 0.000 0.978 17 S HN 0.357 nan 8.310 nan 0.000 0.479 18 I N 4.687 125.263 120.570 0.009 0.000 2.362 18 I HA 0.341 4.511 4.170 -0.000 0.000 0.289 18 I C -0.436 175.685 176.117 0.007 0.000 0.994 18 I CA -0.852 60.452 61.300 0.007 0.000 1.158 18 I CB 1.740 39.744 38.000 0.006 0.000 1.315 18 I HN 0.425 nan 8.210 nan 0.000 0.451 19 Q N 6.701 126.504 119.800 0.006 0.000 2.331 19 Q HA 0.484 4.824 4.340 -0.000 0.000 0.257 19 Q C -0.602 175.401 176.000 0.004 0.000 0.957 19 Q CA -0.230 55.577 55.803 0.005 0.000 0.923 19 Q CB 1.766 30.508 28.738 0.005 0.000 1.212 19 Q HN 0.575 nan 8.270 nan 0.000 0.443 20 R N 1.218 121.721 120.500 0.004 0.000 2.828 20 R HA 0.681 5.021 4.340 -0.000 0.000 0.264 20 R C 0.166 176.468 176.300 0.003 0.000 1.022 20 R CA -0.744 55.358 56.100 0.004 0.000 1.021 20 R CB 2.038 32.340 30.300 0.004 0.000 1.163 20 R HN 0.366 nan 8.270 nan 0.000 0.494 21 R N -0.305 120.197 120.500 0.003 0.000 2.846 21 R HA 0.633 4.973 4.340 -0.000 0.000 0.263 21 R C -0.615 175.687 176.300 0.002 0.000 1.080 21 R CA -0.541 55.561 56.100 0.003 0.000 0.961 21 R CB 2.121 32.423 30.300 0.002 0.000 1.231 21 R HN 0.825 nan 8.270 nan 0.000 0.465 22 G N 1.348 110.149 108.800 0.002 0.000 2.756 22 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.678 22 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.678 22 G C -1.117 173.785 174.900 0.002 0.000 1.349 22 G CA -0.438 44.663 45.100 0.002 0.000 0.847 22 G HN 0.551 nan 8.290 nan 0.000 0.548 23 K N 0.387 120.788 120.400 0.002 0.000 2.156 23 K HA 0.696 5.016 4.320 -0.000 0.000 0.271 23 K C 0.903 177.504 176.600 0.002 0.000 0.995 23 K CA 0.033 56.321 56.287 0.002 0.000 0.890 23 K CB 0.991 33.492 32.500 0.002 0.000 1.073 23 K HN 1.594 nan 8.250 nan 0.000 0.454 24 A N 3.463 126.284 122.820 0.002 0.000 2.587 24 A HA -0.054 4.266 4.320 -0.000 0.000 0.233 24 A C 0.988 178.573 177.584 0.002 0.000 1.049 24 A CA 0.366 52.404 52.037 0.002 0.000 0.754 24 A CB 0.160 19.161 19.000 0.002 0.000 0.977 24 A HN 1.056 nan 8.150 nan 0.000 0.509 25 K N 1.116 121.517 120.400 0.002 0.000 2.209 25 K HA -0.177 4.143 4.320 -0.000 0.000 0.204 25 K C 1.806 178.407 176.600 0.001 0.000 1.048 25 K CA 1.755 58.043 56.287 0.002 0.000 0.940 25 K CB -0.105 32.396 32.500 0.001 0.000 0.729 25 K HN 0.826 nan 8.250 nan 0.000 0.451 26 R N -0.265 120.236 120.500 0.002 0.000 2.299 26 R HA 0.032 4.372 4.340 -0.000 0.000 0.197 26 R C 0.359 176.659 176.300 0.001 0.000 0.971 26 R CA 0.815 56.916 56.100 0.001 0.000 1.030 26 R CB 0.102 30.403 30.300 0.002 0.000 0.932 26 R HN 0.176 nan 8.270 nan 0.000 0.477 27 E N 0.359 120.560 120.200 0.001 0.000 2.569 27 E HA 0.207 4.556 4.350 -0.000 0.000 0.205 27 E C 0.277 176.878 176.600 0.001 0.000 1.006 27 E CA 0.111 56.512 56.400 0.001 0.000 0.985 27 E CB 1.210 30.911 29.700 0.002 0.000 1.060 27 E HN 0.551 nan 8.360 nan 0.000 0.460 28 G N 0.936 109.737 108.800 0.001 0.000 2.195 28 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.246 28 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.246 28 G C 0.664 175.565 174.900 0.001 0.000 0.984 28 G CA -0.276 44.824 45.100 0.001 0.000 0.633 28 G HN 0.508 nan 8.290 nan 0.000 0.525 29 G N -0.474 108.327 108.800 0.001 0.000 2.606 29 G HA2 0.542 4.502 3.960 -0.000 0.000 0.252 29 G HA3 0.542 4.502 3.960 -0.000 0.000 0.252 29 G C 1.472 176.373 174.900 0.001 0.000 1.206 29 G CA 0.819 45.920 45.100 0.001 0.000 0.861 29 G HN 1.348 nan 8.290 nan 0.000 0.561 30 V N -0.756 119.159 119.914 0.001 0.000 2.626 30 V HA 0.461 4.581 4.120 -0.000 0.000 0.252 30 V C 1.260 177.355 176.094 0.001 0.000 1.067 30 V CA 1.379 63.680 62.300 0.001 0.000 1.081 30 V CB -1.365 30.459 31.823 0.001 0.000 0.686 30 V HN 2.051 nan 8.190 nan 0.000 0.468 31 G N -0.382 108.419 108.800 0.002 0.000 2.351 31 G HA2 0.158 4.118 3.960 -0.000 0.000 0.353 31 G HA3 0.158 4.118 3.960 -0.000 0.000 0.353 31 G C -1.228 173.673 174.900 0.002 0.000 1.358 31 G CA -0.689 44.412 45.100 0.002 0.000 0.995 31 G HN 0.329 nan 8.290 nan 0.000 0.611 32 K N 0.536 120.937 120.400 0.002 0.000 2.118 32 K HA 0.636 4.956 4.320 -0.000 0.000 0.264 32 K C -0.311 176.290 176.600 0.002 0.000 1.000 32 K CA -0.451 55.837 56.287 0.002 0.000 0.929 32 K CB 1.405 33.907 32.500 0.002 0.000 1.021 32 K HN 0.460 nan 8.250 nan 0.000 0.463 33 K N 1.285 121.686 120.400 0.002 0.000 2.378 33 K HA 0.283 4.603 4.320 -0.000 0.000 0.252 33 K C -0.579 176.023 176.600 0.003 0.000 0.931 33 K CA -0.642 55.646 56.287 0.002 0.000 0.794 33 K CB 1.834 34.335 32.500 0.002 0.000 1.181 33 K HN 0.380 nan 8.250 nan 0.000 0.425 34 T N 2.176 116.732 114.554 0.003 0.000 2.727 34 T HA 0.077 4.427 4.350 -0.000 0.000 0.295 34 T C 1.338 176.040 174.700 0.003 0.000 0.915 34 T CA 0.059 62.161 62.100 0.003 0.000 1.066 34 T CB 0.329 69.198 68.868 0.003 0.000 0.891 34 T HN 0.613 nan 8.240 nan 0.000 0.516 35 T N 1.022 115.577 114.554 0.003 0.000 3.014 35 T HA 0.306 4.656 4.350 -0.000 0.000 0.263 35 T C 0.989 175.691 174.700 0.004 0.000 1.078 35 T CA 0.164 62.266 62.100 0.003 0.000 1.135 35 T CB 0.235 69.105 68.868 0.003 0.000 0.895 35 T HN 0.656 nan 8.240 nan 0.000 0.480 36 G N 0.180 108.982 108.800 0.004 0.000 2.732 36 G HA2 0.606 4.566 3.960 -0.000 0.000 0.296 36 G HA3 0.606 4.566 3.960 -0.000 0.000 0.296 36 G C -1.837 173.066 174.900 0.005 0.000 1.448 36 G CA -0.957 44.145 45.100 0.004 0.000 0.911 36 G HN 0.340 nan 8.290 nan 0.000 0.528 37 I N 1.642 122.215 120.570 0.005 0.000 2.499 37 I HA 0.623 4.793 4.170 -0.000 0.000 0.288 37 I C -0.114 176.007 176.117 0.006 0.000 1.048 37 I CA -0.799 60.505 61.300 0.006 0.000 1.062 37 I CB 2.342 40.344 38.000 0.005 0.000 1.238 37 I HN 0.681 nan 8.210 nan 0.000 0.426 38 S N 5.243 120.948 115.700 0.008 0.000 2.570 38 S HA 0.562 5.032 4.470 -0.000 0.000 0.270 38 S C -1.056 173.551 174.600 0.011 0.000 1.149 38 S CA -1.100 57.105 58.200 0.009 0.000 0.837 38 S CB 2.235 65.442 63.200 0.010 0.000 1.124 38 S HN 0.491 nan 8.310 nan 0.000 0.465 39 K N 0.854 121.261 120.400 0.012 0.000 2.258 39 K HA 0.562 4.882 4.320 -0.000 0.000 0.264 39 K C -0.175 176.438 176.600 0.022 0.000 1.007 39 K CA -0.382 55.913 56.287 0.013 0.000 0.941 39 K CB 0.510 33.015 32.500 0.009 0.000 0.966 39 K HN 0.809 nan 8.250 nan 0.000 0.480 40 R N 0.327 120.843 120.500 0.026 0.000 2.644 40 R HA 0.311 4.651 4.340 -0.000 0.000 0.257 40 R C -1.114 175.214 176.300 0.048 0.000 1.082 40 R CA -1.147 54.982 56.100 0.049 0.000 0.927 40 R CB 0.777 31.108 30.300 0.051 0.000 1.258 40 R HN 0.342 nan 8.270 nan 0.000 0.459 41 R N 2.041 122.591 120.500 0.085 0.000 2.500 41 R HA 0.280 4.620 4.340 -0.000 0.000 0.275 41 R C -0.595 175.761 176.300 0.093 0.000 1.051 41 R CA -0.679 55.422 56.100 0.002 0.000 1.088 41 R CB 0.735 30.936 30.300 -0.165 0.000 1.063 41 R HN 0.682 nan 8.270 nan 0.000 0.511 42 Q N 1.712 121.509 119.800 -0.005 0.000 2.333 42 Q HA 0.326 4.666 4.340 -0.000 0.000 0.268 42 Q C -1.177 174.841 176.000 0.029 0.000 1.007 42 Q CA -0.534 55.322 55.803 0.089 0.000 0.810 42 Q CB 1.660 30.419 28.738 0.036 0.000 1.264 42 Q HN 0.398 nan 8.270 nan 0.000 0.452 43 Y N 2.362 122.663 120.300 0.002 0.000 2.376 43 Y HA 0.372 4.922 4.550 0.000 0.000 0.325 43 Y C -1.627 174.274 175.900 0.001 0.000 1.199 43 Y CA -2.257 55.843 58.100 0.001 0.000 1.206 43 Y CB 0.229 38.691 38.460 0.003 0.000 1.229 43 Y HN 0.497 nan 8.280 nan 0.000 0.480 44 P HA 0.038 nan 4.420 nan 0.000 0.274 44 P C -0.458 176.899 177.300 0.094 0.000 1.256 44 P CA -0.390 62.755 63.100 0.075 0.000 0.795 44 P CB 0.820 32.541 31.700 0.034 0.000 1.038 45 N N 0.923 119.664 118.700 0.068 0.000 3.303 45 N HA 0.098 4.838 4.740 -0.000 0.000 0.304 45 N C -0.481 175.065 175.510 0.061 0.000 1.302 45 N CA -0.207 52.880 53.050 0.062 0.000 1.213 45 N CB -1.267 37.252 38.487 0.053 0.000 1.481 45 N HN 0.243 nan 8.380 nan 0.000 0.546 46 L N 1.772 123.036 121.223 0.067 0.000 2.540 46 L HA 0.055 4.395 4.340 -0.000 0.000 0.276 46 L C 0.273 177.178 176.870 0.058 0.000 1.212 46 L CA 1.024 55.902 54.840 0.064 0.000 0.893 46 L CB 0.427 42.528 42.059 0.070 0.000 1.138 46 L HN 0.297 nan 8.230 nan 0.000 0.491 47 Q N 3.431 123.269 119.800 0.064 0.000 2.416 47 Q HA 0.414 4.754 4.340 -0.000 0.000 0.281 47 Q C -0.939 175.106 176.000 0.075 0.000 1.067 47 Q CA -0.885 54.955 55.803 0.062 0.000 0.809 47 Q CB 2.359 31.133 28.738 0.061 0.000 1.418 47 Q HN 0.468 nan 8.270 nan 0.000 0.411 48 K N 0.411 120.854 120.400 0.071 0.000 2.154 48 K HA 0.597 4.917 4.320 -0.000 0.000 0.264 48 K C -0.599 176.063 176.600 0.102 0.000 1.008 48 K CA -0.513 55.825 56.287 0.084 0.000 0.937 48 K CB 1.041 33.580 32.500 0.065 0.000 1.002 48 K HN 0.205 nan 8.250 nan 0.000 0.469 49 V N 2.860 122.852 119.914 0.130 0.000 2.501 49 V HA 0.197 4.317 4.120 -0.000 0.000 0.277 49 V C -0.552 175.629 176.094 0.145 0.000 1.004 49 V CA -0.712 61.665 62.300 0.127 0.000 0.862 49 V CB 1.197 33.068 31.823 0.081 0.000 1.035 49 V HN 0.653 nan 8.190 nan 0.000 0.448 50 R N 3.359 123.924 120.500 0.108 0.000 2.220 50 R HA 0.634 4.974 4.340 -0.000 0.000 0.340 50 R C -1.220 175.125 176.300 0.076 0.000 1.076 50 R CA -0.034 56.120 56.100 0.090 0.000 0.920 50 R CB 1.098 31.439 30.300 0.069 0.000 1.062 50 R HN 0.488 nan 8.270 nan 0.000 0.469 51 V N 5.065 125.024 119.914 0.075 0.000 2.588 51 V HA 0.324 4.444 4.120 -0.000 0.000 0.304 51 V C -0.491 175.630 176.094 0.045 0.000 1.042 51 V CA -0.952 61.360 62.300 0.019 0.000 0.877 51 V CB 1.966 33.717 31.823 -0.120 0.000 0.996 51 V HN 0.644 nan 8.190 nan 0.000 0.425 52 R N 3.895 124.416 120.500 0.036 0.000 2.220 52 R HA 0.581 4.921 4.340 -0.000 0.000 0.340 52 R C -1.197 175.121 176.300 0.030 0.000 1.076 52 R CA 0.066 56.186 56.100 0.034 0.000 0.920 52 R CB 0.741 31.061 30.300 0.035 0.000 1.062 52 R HN 0.504 nan 8.270 nan 0.000 0.469 53 V N 4.700 124.634 119.914 0.033 0.000 2.495 53 V HA 0.692 4.812 4.120 -0.000 0.000 0.298 53 V C 0.555 176.663 176.094 0.023 0.000 1.031 53 V CA 0.223 62.541 62.300 0.030 0.000 0.871 53 V CB 1.052 32.901 31.823 0.043 0.000 0.988 53 V HN 1.130 nan 8.190 nan 0.000 0.432 54 A N 4.588 127.420 122.820 0.020 0.000 5.585 54 A HA -0.180 4.140 4.320 -0.000 0.000 0.295 54 A C 1.763 179.355 177.584 0.014 0.000 1.985 54 A CA 1.453 53.499 52.037 0.015 0.000 0.716 54 A CB -1.903 17.106 19.000 0.014 0.000 1.237 54 A HN 1.869 nan 8.150 nan 0.000 0.371 55 G N -0.703 108.103 108.800 0.010 0.000 2.552 55 G HA2 0.105 4.065 3.960 -0.000 0.000 0.216 55 G HA3 0.105 4.065 3.960 -0.000 0.000 0.216 55 G C 0.888 175.794 174.900 0.009 0.000 1.240 55 G CA 2.021 47.126 45.100 0.008 0.000 0.796 55 G HN 1.374 nan 8.290 nan 0.000 0.568 56 Q N 0.259 120.063 119.800 0.007 0.000 2.173 56 Q HA 0.374 4.714 4.340 -0.000 0.000 0.186 56 Q C -0.437 175.570 176.000 0.011 0.000 1.018 56 Q CA -0.667 55.140 55.803 0.006 0.000 1.064 56 Q CB 0.474 29.211 28.738 -0.002 0.000 1.130 56 Q HN 0.357 nan 8.270 nan 0.000 0.553 57 E N 0.854 121.060 120.200 0.009 0.000 2.156 57 E HA 0.391 4.741 4.350 -0.000 0.000 0.279 57 E C -1.206 175.398 176.600 0.006 0.000 0.965 57 E CA -0.532 55.878 56.400 0.017 0.000 0.789 57 E CB 0.707 30.418 29.700 0.019 0.000 1.098 57 E HN 0.552 nan 8.360 nan 0.000 0.397 58 I N 2.832 123.416 120.570 0.024 0.000 2.493 58 I HA 0.260 4.430 4.170 -0.000 0.000 0.298 58 I C -0.040 176.083 176.117 0.009 0.000 0.998 58 I CA -0.687 60.600 61.300 -0.021 0.000 1.137 58 I CB 2.154 40.154 38.000 0.000 0.000 1.310 58 I HN 0.377 nan 8.210 nan 0.000 0.445 59 T N 5.265 119.752 114.554 -0.112 0.000 2.807 59 T HA 0.602 4.952 4.350 -0.000 0.000 0.279 59 T C -0.747 173.863 174.700 -0.151 0.000 0.993 59 T CA -0.380 61.706 62.100 -0.024 0.000 0.970 59 T CB 0.806 69.664 68.868 -0.017 0.000 0.950 59 T HN 0.098 nan 8.240 nan 0.000 0.441 60 F N 1.550 121.487 119.950 -0.022 0.000 2.522 60 F HA 0.570 5.097 4.527 -0.000 0.000 0.324 60 F C 0.802 176.602 175.800 0.000 0.000 1.077 60 F CA -1.239 56.752 58.000 -0.015 0.000 0.944 60 F CB 1.648 40.633 39.000 -0.026 0.000 1.175 60 F HN 0.203 nan 8.300 nan 0.000 0.468 61 R N 2.256 122.869 120.500 0.187 0.000 2.272 61 R HA 0.627 4.967 4.340 -0.000 0.000 0.323 61 R C -1.235 175.142 176.300 0.128 0.000 1.002 61 R CA -0.626 55.545 56.100 0.119 0.000 0.900 61 R CB 1.385 31.726 30.300 0.068 0.000 1.151 61 R HN 0.529 nan 8.270 nan 0.000 0.507 62 V N -0.938 119.047 119.914 0.119 0.000 3.001 62 V HA 0.833 4.953 4.120 -0.000 0.000 0.314 62 V C 0.072 176.213 176.094 0.078 0.000 1.099 62 V CA -1.391 60.968 62.300 0.099 0.000 0.989 62 V CB 1.918 33.803 31.823 0.103 0.000 1.040 62 V HN 0.678 nan 8.190 nan 0.000 0.434 63 A N 1.889 124.744 122.820 0.059 0.000 2.444 63 A HA 0.668 4.988 4.320 -0.000 0.000 0.273 63 A C 1.647 179.289 177.584 0.097 0.000 1.136 63 A CA 0.239 52.309 52.037 0.055 0.000 0.799 63 A CB 0.207 19.208 19.000 0.002 0.000 1.081 63 A HN 2.199 nan 8.150 nan 0.000 0.509 64 A N 2.921 125.791 122.820 0.083 0.000 2.001 64 A HA -0.265 4.055 4.320 -0.000 0.000 0.224 64 A C 2.439 180.083 177.584 0.099 0.000 1.203 64 A CA 2.805 54.891 52.037 0.081 0.000 0.667 64 A CB -1.151 17.886 19.000 0.061 0.000 0.823 64 A HN 1.897 nan 8.150 nan 0.000 0.473 65 S N -1.820 113.957 115.700 0.127 0.000 2.469 65 S HA -0.169 4.301 4.470 -0.000 0.000 0.238 65 S C 1.174 175.912 174.600 0.231 0.000 0.998 65 S CA 1.380 59.683 58.200 0.172 0.000 0.957 65 S CB -0.636 62.696 63.200 0.220 0.000 0.764 65 S HN 0.769 nan 8.310 nan 0.000 0.514 66 H N -0.517 118.564 119.070 0.018 0.000 2.649 66 H HA 0.410 4.966 4.556 -0.000 0.000 0.258 66 H C 0.852 176.184 175.328 0.007 0.000 1.165 66 H CA -0.218 55.836 56.048 0.010 0.000 1.006 66 H CB 0.315 30.082 29.762 0.007 0.000 1.743 66 H HN 0.378 nan 8.280 nan 0.000 0.609 67 I N 1.259 121.889 120.570 0.099 0.000 2.361 67 I HA -0.138 4.032 4.170 -0.000 0.000 0.251 67 I C -0.793 175.392 176.117 0.113 0.000 1.133 67 I CA 0.770 62.127 61.300 0.093 0.000 1.413 67 I CB -0.754 37.313 38.000 0.113 0.000 1.073 67 I HN 0.163 nan 8.210 nan 0.000 0.424 68 P HA -0.167 nan 4.420 nan 0.000 0.217 68 P C 1.451 178.772 177.300 0.034 0.000 1.150 68 P CA 1.095 64.234 63.100 0.066 0.000 0.832 68 P CB 0.053 31.743 31.700 -0.017 0.000 0.787 69 K N -0.364 120.016 120.400 -0.034 0.000 2.360 69 K HA -0.074 4.246 4.320 -0.000 0.000 0.201 69 K C 1.675 178.189 176.600 -0.142 0.000 1.046 69 K CA 0.884 57.132 56.287 -0.065 0.000 0.940 69 K CB -1.076 31.405 32.500 -0.032 0.000 0.748 69 K HN -0.043 nan 8.250 nan 0.000 0.465 70 V N -0.466 119.319 119.914 -0.216 0.000 2.446 70 V HA -0.158 3.962 4.120 -0.000 0.000 0.244 70 V C 1.326 177.139 176.094 -0.468 0.000 1.039 70 V CA 1.300 63.288 62.300 -0.520 0.000 1.045 70 V CB -0.422 30.984 31.823 -0.694 0.000 0.681 70 V HN 0.243 nan 8.190 nan 0.000 0.459 71 Y N 0.339 120.543 120.300 -0.159 0.000 2.561 71 Y HA -0.076 4.474 4.550 -0.000 0.000 0.291 71 Y C 2.475 178.326 175.900 -0.082 0.000 1.141 71 Y CA 1.376 59.415 58.100 -0.101 0.000 1.303 71 Y CB 0.063 38.480 38.460 -0.071 0.000 1.015 71 Y HN 0.350 nan 8.280 nan 0.000 0.547 72 E N 0.089 120.293 120.200 0.006 0.000 2.190 72 E HA -0.080 4.270 4.350 -0.000 0.000 0.191 72 E C 1.849 178.426 176.600 -0.038 0.000 0.978 72 E CA 0.337 56.733 56.400 -0.006 0.000 0.839 72 E CB -0.042 29.649 29.700 -0.015 0.000 0.787 72 E HN 0.439 nan 8.360 nan 0.000 0.473 73 L N 0.621 121.790 121.223 -0.090 0.000 1.976 73 L HA -0.175 4.165 4.340 -0.000 0.000 0.209 73 L C 2.561 179.395 176.870 -0.059 0.000 1.071 73 L CA 0.964 55.757 54.840 -0.078 0.000 0.746 73 L CB -0.498 41.484 42.059 -0.129 0.000 0.890 73 L HN 0.085 nan 8.230 nan 0.000 0.432 74 V N -0.018 119.834 119.914 -0.103 0.000 2.363 74 V HA -0.373 3.747 4.120 -0.000 0.000 0.254 74 V C 2.410 178.494 176.094 -0.017 0.000 1.074 74 V CA 2.008 64.271 62.300 -0.062 0.000 1.069 74 V CB -0.646 31.114 31.823 -0.105 0.000 0.659 74 V HN 0.490 nan 8.190 nan 0.000 0.455 75 E N -0.304 119.891 120.200 -0.007 0.000 2.171 75 E HA -0.199 4.151 4.350 -0.000 0.000 0.197 75 E C 0.950 177.553 176.600 0.006 0.000 0.997 75 E CA 0.567 56.972 56.400 0.008 0.000 0.810 75 E CB -0.065 29.643 29.700 0.012 0.000 0.738 75 E HN 0.446 nan 8.360 nan 0.000 0.467 76 R N 0.758 121.259 120.500 0.002 0.000 2.387 76 R HA 0.167 4.507 4.340 -0.000 0.000 0.321 76 R C -0.654 175.651 176.300 0.009 0.000 1.174 76 R CA 0.014 56.118 56.100 0.006 0.000 1.002 76 R CB 0.462 30.766 30.300 0.006 0.000 1.028 76 R HN 0.042 nan 8.270 nan 0.000 0.482 77 A N 3.159 125.985 122.820 0.010 0.000 2.310 77 A HA 0.628 4.948 4.320 -0.000 0.000 0.299 77 A C -0.501 177.088 177.584 0.010 0.000 1.147 77 A CA -0.667 51.377 52.037 0.011 0.000 0.818 77 A CB 0.463 19.470 19.000 0.011 0.000 1.096 77 A HN 0.570 nan 8.150 nan 0.000 0.495 78 K N 1.345 121.751 120.400 0.010 0.000 2.429 78 K HA 0.440 4.760 4.320 -0.000 0.000 0.286 78 K C -0.123 176.482 176.600 0.009 0.000 1.592 78 K CA 0.121 56.414 56.287 0.009 0.000 0.894 78 K CB -0.904 31.602 32.500 0.009 0.000 1.417 78 K HN 2.083 nan 8.250 nan 0.000 0.457 79 G N 3.330 112.135 108.800 0.008 0.000 2.479 79 G HA2 0.122 4.082 3.960 -0.000 0.000 0.200 79 G HA3 0.122 4.082 3.960 -0.000 0.000 0.200 79 G C -0.147 174.757 174.900 0.007 0.000 0.183 79 G CA 0.506 45.611 45.100 0.007 0.000 1.081 79 G HN 1.181 nan 8.290 nan 0.000 0.495 80 L N 0.777 122.004 121.223 0.008 0.000 2.727 80 L HA 0.605 4.945 4.340 -0.000 0.000 0.255 80 L C -0.575 176.299 176.870 0.006 0.000 0.983 80 L CA -1.396 53.448 54.840 0.007 0.000 0.945 80 L CB 0.845 42.909 42.059 0.009 0.000 1.242 80 L HN 0.202 nan 8.230 nan 0.000 0.449 81 K N 2.472 122.875 120.400 0.004 0.000 3.109 81 K HA 0.468 4.788 4.320 -0.000 0.000 0.214 81 K C 0.964 177.565 176.600 0.001 0.000 1.196 81 K CA -0.271 56.018 56.287 0.003 0.000 1.115 81 K CB 0.607 33.108 32.500 0.003 0.000 1.103 81 K HN 0.391 nan 8.250 nan 0.000 0.467 82 L N 0.102 121.325 121.223 -0.000 0.000 1.922 82 L HA 0.232 4.572 4.340 -0.000 0.000 0.224 82 L C 0.973 177.839 176.870 -0.006 0.000 1.109 82 L CA 1.211 56.049 54.840 -0.003 0.000 1.405 82 L CB -0.807 41.250 42.059 -0.004 0.000 1.179 82 L HN 0.426 nan 8.230 nan 0.000 0.700 83 E N -1.475 118.720 120.200 -0.009 0.000 2.449 83 E HA 0.166 4.516 4.350 -0.000 0.000 0.278 83 E C 0.800 177.388 176.600 -0.020 0.000 1.059 83 E CA 0.149 56.541 56.400 -0.013 0.000 0.854 83 E CB 0.822 30.514 29.700 -0.013 0.000 1.465 83 E HN 0.309 nan 8.360 nan 0.000 0.462 84 G N 0.797 109.582 108.800 -0.024 0.000 2.681 84 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.224 84 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.224 84 G C 1.040 175.909 174.900 -0.053 0.000 1.100 84 G CA 0.956 46.034 45.100 -0.037 0.000 0.743 84 G HN 0.306 nan 8.290 nan 0.000 0.612 85 L N 2.093 123.288 121.223 -0.046 0.000 2.919 85 L HA 0.196 4.536 4.340 -0.000 0.000 0.242 85 L C 1.610 178.454 176.870 -0.043 0.000 1.366 85 L CA 0.439 55.247 54.840 -0.054 0.000 1.212 85 L CB -0.559 41.474 42.059 -0.044 0.000 1.604 85 L HN 0.140 nan 8.230 nan 0.000 0.433 86 S N 0.595 116.271 115.700 -0.040 0.000 2.461 86 S HA 0.001 4.471 4.470 -0.000 0.000 0.228 86 S C -0.437 174.156 174.600 -0.012 0.000 1.005 86 S CA 0.193 58.384 58.200 -0.015 0.000 0.942 86 S CB -0.264 62.936 63.200 0.000 0.000 0.776 86 S HN 0.362 nan 8.310 nan 0.000 0.514 87 P HA -0.169 nan 4.420 nan 0.000 0.214 87 P C 1.348 178.645 177.300 -0.005 0.000 1.169 87 P CA 1.206 64.274 63.100 -0.053 0.000 0.908 87 P CB -0.021 31.544 31.700 -0.225 0.000 0.791 88 K N -0.526 119.858 120.400 -0.026 0.000 2.117 88 K HA -0.273 4.047 4.320 -0.000 0.000 0.215 88 K C 2.008 178.615 176.600 0.011 0.000 1.053 88 K CA 1.834 58.117 56.287 -0.008 0.000 0.935 88 K CB -0.391 32.101 32.500 -0.014 0.000 0.719 88 K HN 0.296 nan 8.250 nan 0.000 0.460 89 E N -0.023 120.185 120.200 0.014 0.000 2.060 89 E HA -0.070 4.280 4.350 -0.000 0.000 0.189 89 E C 2.077 178.701 176.600 0.040 0.000 0.974 89 E CA 0.452 56.865 56.400 0.022 0.000 0.808 89 E CB 0.031 29.740 29.700 0.016 0.000 0.768 89 E HN 0.232 nan 8.360 nan 0.000 0.453 90 I N 1.651 122.257 120.570 0.059 0.000 2.454 90 I HA -0.174 3.996 4.170 -0.000 0.000 0.254 90 I C 1.642 177.825 176.117 0.111 0.000 1.156 90 I CA 0.880 62.236 61.300 0.094 0.000 1.433 90 I CB -0.731 37.369 38.000 0.166 0.000 1.082 90 I HN -0.022 nan 8.210 nan 0.000 0.432 91 K N 1.426 121.889 120.400 0.105 0.000 2.476 91 K HA -0.121 4.199 4.320 -0.000 0.000 0.263 91 K C 1.684 178.325 176.600 0.067 0.000 1.086 91 K CA 0.494 56.843 56.287 0.105 0.000 0.880 91 K CB -0.014 32.527 32.500 0.067 0.000 1.128 91 K HN -0.141 nan 8.250 nan 0.000 0.497 92 K N 0.536 120.969 120.400 0.055 0.000 2.108 92 K HA -0.359 3.961 4.320 -0.000 0.000 0.219 92 K C 1.587 178.205 176.600 0.030 0.000 1.054 92 K CA 2.495 58.805 56.287 0.039 0.000 0.945 92 K CB -0.193 32.324 32.500 0.029 0.000 0.728 92 K HN 0.513 nan 8.250 nan 0.000 0.462 93 E N -0.008 120.209 120.200 0.028 0.000 2.233 93 E HA -0.228 4.122 4.350 -0.000 0.000 0.199 93 E C 1.932 178.545 176.600 0.022 0.000 1.004 93 E CA 1.380 57.793 56.400 0.022 0.000 0.819 93 E CB -0.075 29.637 29.700 0.019 0.000 0.738 93 E HN 0.437 nan 8.360 nan 0.000 0.478 94 L N 0.323 121.563 121.223 0.028 0.000 2.556 94 L HA 0.173 4.513 4.340 -0.000 0.000 0.226 94 L C 1.007 177.890 176.870 0.021 0.000 1.089 94 L CA -0.130 54.725 54.840 0.024 0.000 0.864 94 L CB 0.426 42.503 42.059 0.030 0.000 1.067 94 L HN 0.008 nan 8.230 nan 0.000 0.477 95 L N -0.197 121.042 121.223 0.026 0.000 2.475 95 L HA 0.022 4.362 4.340 -0.000 0.000 0.212 95 L C 1.700 178.581 176.870 0.019 0.000 1.204 95 L CA 0.146 55.001 54.840 0.024 0.000 0.843 95 L CB 0.285 42.364 42.059 0.033 0.000 1.360 95 L HN 0.013 nan 8.230 nan 0.000 0.527 96 K N -0.148 120.263 120.400 0.018 0.000 2.163 96 K HA -0.281 4.039 4.320 -0.000 0.000 0.210 96 K C 1.336 177.944 176.600 0.013 0.000 1.048 96 K CA 1.982 58.278 56.287 0.014 0.000 0.928 96 K CB -0.278 32.231 32.500 0.015 0.000 0.716 96 K HN 0.501 nan 8.250 nan 0.000 0.459 97 L N -1.302 119.930 121.223 0.015 0.000 3.911 97 L HA -0.384 3.956 4.340 -0.000 0.000 0.053 97 L C 0.406 177.282 176.870 0.010 0.000 4.160 97 L CA 1.267 56.114 54.840 0.013 0.000 0.837 97 L CB -1.109 40.957 42.059 0.012 0.000 3.418 97 L HN 0.130 nan 8.230 nan 0.000 0.897 98 L N 0.000 121.228 121.223 0.009 0.000 2.949 98 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 98 L CA 0.000 54.844 54.840 0.007 0.000 0.813 98 L CB 0.000 42.063 42.059 0.006 0.000 0.961 98 L HN 0.000 nan 8.230 nan 0.000 0.502