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 2wdl_1_1 DATA FIRST_RESID 3 DATA SEQUENCE KVCEISGKRP IVANSIQRRG KAKREGGVGK KTTGISKRRQ YPNLQKVRVR DATA SEQUENCE VAGQEITFRV AASHIPKVYE LVERAKGLKL EGLSPKEIKK ELLK 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.592 176.600 -0.014 0.000 0.988 3 K CA 0.000 56.253 56.287 -0.057 0.000 0.838 3 K CB 0.000 32.473 32.500 -0.045 0.000 1.064 4 V N 2.037 121.949 119.914 -0.003 0.000 2.617 4 V HA 0.423 4.543 4.120 -0.000 0.000 0.298 4 V C -0.032 176.063 176.094 0.002 0.000 1.048 4 V CA -0.553 61.749 62.300 0.003 0.000 0.964 4 V CB 1.177 33.004 31.823 0.007 0.000 1.004 4 V HN 0.745 nan 8.190 nan 0.000 0.466 5 C N 5.070 124.365 119.300 -0.010 0.000 2.657 5 C HA 0.319 4.779 4.460 -0.000 0.000 0.404 5 C C 1.588 176.584 174.990 0.010 0.000 1.291 5 C CA 0.053 59.064 59.018 -0.012 0.000 2.218 5 C CB 0.133 27.831 27.740 -0.069 0.000 2.687 5 C HN 1.059 nan 8.230 nan 0.000 0.634 6 E N 1.776 122.006 120.200 0.050 0.000 2.060 6 E HA -0.080 4.270 4.350 -0.000 0.000 0.189 6 E C 1.673 178.304 176.600 0.053 0.000 0.974 6 E CA 1.021 57.477 56.400 0.093 0.000 0.808 6 E CB -0.009 29.827 29.700 0.226 0.000 0.768 6 E HN 0.727 nan 8.360 nan 0.000 0.453 7 I N 1.500 122.078 120.570 0.014 0.000 2.141 7 I HA -0.247 3.923 4.170 -0.000 0.000 0.236 7 I C 2.721 178.834 176.117 -0.007 0.000 1.071 7 I CA 1.547 62.849 61.300 0.004 0.000 1.345 7 I CB -0.622 37.397 38.000 0.031 0.000 1.066 7 I HN 0.046 nan 8.210 nan 0.000 0.406 8 S N 0.119 115.748 115.700 -0.118 0.000 2.345 8 S HA 0.101 4.571 4.470 -0.000 0.000 0.219 8 S C 1.906 176.443 174.600 -0.106 0.000 1.031 8 S CA 0.911 58.987 58.200 -0.207 0.000 0.984 8 S CB -0.628 62.181 63.200 -0.652 0.000 0.874 8 S HN 0.690 nan 8.310 nan 0.000 0.451 9 G N 0.901 109.646 108.800 -0.092 0.000 2.179 9 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.220 9 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.220 9 G C -0.168 174.705 174.900 -0.045 0.000 0.990 9 G CA -0.104 44.970 45.100 -0.043 0.000 0.646 9 G HN 0.601 nan 8.290 nan 0.000 0.517 10 K N 1.559 121.911 120.400 -0.080 0.000 2.447 10 K HA 0.333 4.653 4.320 -0.000 0.000 0.281 10 K C 1.052 177.642 176.600 -0.017 0.000 1.031 10 K CA 0.291 56.546 56.287 -0.053 0.000 1.019 10 K CB 0.371 32.825 32.500 -0.078 0.000 0.918 10 K HN 0.654 nan 8.250 nan 0.000 0.476 11 R N 3.064 123.569 120.500 0.007 0.000 2.923 11 R HA 0.502 4.842 4.340 -0.000 0.000 0.252 11 R C -2.723 173.617 176.300 0.066 0.000 1.130 11 R CA -2.286 53.835 56.100 0.034 0.000 1.043 11 R CB 0.162 30.480 30.300 0.030 0.000 1.205 11 R HN 0.316 nan 8.270 nan 0.000 0.495 12 P HA 0.094 nan 4.420 nan 0.000 0.268 12 P C -0.277 177.060 177.300 0.061 0.000 1.205 12 P CA 0.002 63.206 63.100 0.173 0.000 0.771 12 P CB 0.641 32.579 31.700 0.397 0.000 0.858 13 I N -0.092 120.481 120.570 0.006 0.000 2.863 13 I HA 0.608 4.778 4.170 -0.000 0.000 0.311 13 I C -0.457 175.627 176.117 -0.055 0.000 1.026 13 I CA -1.462 59.828 61.300 -0.017 0.000 1.077 13 I CB 1.842 39.832 38.000 -0.015 0.000 1.262 13 I HN -0.021 nan 8.210 nan 0.000 0.461 14 V N 2.780 122.669 119.914 -0.043 0.000 2.539 14 V HA 0.858 4.978 4.120 -0.000 0.000 0.292 14 V C 0.328 176.390 176.094 -0.052 0.000 1.045 14 V CA 0.070 62.336 62.300 -0.057 0.000 0.945 14 V CB 1.247 33.047 31.823 -0.038 0.000 0.993 14 V HN 1.050 nan 8.190 nan 0.000 0.464 15 A N 4.767 127.549 122.820 -0.063 0.000 2.583 15 A HA 0.768 5.088 4.320 -0.000 0.000 0.289 15 A C -0.868 176.688 177.584 -0.047 0.000 1.151 15 A CA -0.813 51.194 52.037 -0.050 0.000 0.695 15 A CB 1.625 20.593 19.000 -0.053 0.000 1.290 15 A HN 0.649 nan 8.150 nan 0.000 0.419 16 N N -0.252 118.427 118.700 -0.036 0.000 2.502 16 N HA 0.594 5.334 4.740 -0.000 0.000 0.280 16 N C -0.641 174.850 175.510 -0.030 0.000 1.223 16 N CA -0.183 52.848 53.050 -0.031 0.000 0.966 16 N CB 1.747 40.221 38.487 -0.023 0.000 1.203 16 N HN 0.510 nan 8.380 nan 0.000 0.565 17 S N 0.729 116.414 115.700 -0.025 0.000 2.062 17 S HA 0.403 4.873 4.470 -0.000 0.000 0.163 17 S C -0.429 174.161 174.600 -0.016 0.000 1.612 17 S CA -0.586 57.600 58.200 -0.022 0.000 1.251 17 S CB -0.847 62.339 63.200 -0.024 0.000 1.174 17 S HN 0.364 nan 8.310 nan 0.000 0.428 18 I N 3.674 124.236 120.570 -0.015 0.000 2.574 18 I HA 0.093 4.263 4.170 -0.000 0.000 0.291 18 I C 0.468 176.579 176.117 -0.009 0.000 1.131 18 I CA 0.022 61.315 61.300 -0.011 0.000 1.352 18 I CB 0.333 38.327 38.000 -0.010 0.000 1.431 18 I HN 0.353 nan 8.210 nan 0.000 0.543 19 Q N 7.645 127.440 119.800 -0.009 0.000 2.307 19 Q HA 0.352 4.692 4.340 -0.000 0.000 0.259 19 Q C -0.306 175.690 176.000 -0.006 0.000 0.998 19 Q CA 0.056 55.855 55.803 -0.007 0.000 0.923 19 Q CB 1.317 30.051 28.738 -0.007 0.000 1.196 19 Q HN 0.592 nan 8.270 nan 0.000 0.416 20 R N 1.760 122.257 120.500 -0.005 0.000 2.873 20 R HA 0.673 5.013 4.340 -0.000 0.000 0.264 20 R C -0.068 176.230 176.300 -0.004 0.000 1.026 20 R CA -0.857 55.240 56.100 -0.004 0.000 1.002 20 R CB 1.899 32.196 30.300 -0.004 0.000 1.174 20 R HN 0.402 nan 8.270 nan 0.000 0.488 21 R N -0.164 120.334 120.500 -0.003 0.000 2.739 21 R HA 0.649 4.989 4.340 -0.000 0.000 0.271 21 R C -0.899 175.400 176.300 -0.002 0.000 1.010 21 R CA -0.881 55.217 56.100 -0.003 0.000 0.897 21 R CB 2.422 32.721 30.300 -0.002 0.000 1.236 21 R HN 0.883 nan 8.270 nan 0.000 0.466 22 G N 1.370 110.169 108.800 -0.002 0.000 2.576 22 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.686 22 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.686 22 G C -1.278 173.620 174.900 -0.002 0.000 1.242 22 G CA -0.924 44.175 45.100 -0.002 0.000 0.819 22 G HN 0.488 nan 8.290 nan 0.000 0.655 23 K N 1.299 121.698 120.400 -0.002 0.000 2.219 23 K HA 0.589 4.909 4.320 -0.000 0.000 0.280 23 K C 1.073 177.672 176.600 -0.002 0.000 1.104 23 K CA 0.223 56.509 56.287 -0.001 0.000 0.925 23 K CB 0.048 32.547 32.500 -0.001 0.000 1.261 23 K HN 1.701 nan 8.250 nan 0.000 0.445 24 A N 3.835 126.654 122.820 -0.002 0.000 2.602 24 A HA -0.182 4.138 4.320 -0.000 0.000 0.256 24 A C 1.193 178.776 177.584 -0.002 0.000 0.956 24 A CA 0.870 52.906 52.037 -0.002 0.000 0.878 24 A CB -0.021 18.977 19.000 -0.002 0.000 0.834 24 A HN 1.019 nan 8.150 nan 0.000 0.473 25 K N 2.318 122.717 120.400 -0.002 0.000 2.211 25 K HA -0.220 4.100 4.320 -0.000 0.000 0.204 25 K C 2.061 178.660 176.600 -0.001 0.000 1.047 25 K CA 1.852 58.138 56.287 -0.001 0.000 0.935 25 K CB -0.104 32.395 32.500 -0.002 0.000 0.728 25 K HN 0.782 nan 8.250 nan 0.000 0.452 26 R N 0.682 121.181 120.500 -0.001 0.000 2.080 26 R HA -0.181 4.159 4.340 -0.000 0.000 0.236 26 R C 1.133 177.432 176.300 -0.001 0.000 1.137 26 R CA 2.093 58.192 56.100 -0.001 0.000 0.943 26 R CB -0.072 30.227 30.300 -0.001 0.000 0.846 26 R HN 0.355 nan 8.270 nan 0.000 0.431 27 E N -1.114 119.085 120.200 -0.001 0.000 2.546 27 E HA 0.081 4.430 4.350 -0.000 0.000 0.307 27 E C 1.677 178.276 176.600 -0.001 0.000 0.688 27 E CA 0.305 56.705 56.400 -0.001 0.000 1.855 27 E CB -0.550 29.150 29.700 -0.001 0.000 1.494 27 E HN 0.410 nan 8.360 nan 0.000 0.550 28 G N -0.226 108.574 108.800 -0.001 0.000 2.879 28 G HA2 0.181 4.141 3.960 -0.000 0.000 0.200 28 G HA3 0.181 4.141 3.960 -0.000 0.000 0.200 28 G C 0.521 175.420 174.900 -0.001 0.000 1.437 28 G CA 0.879 45.978 45.100 -0.001 0.000 0.835 28 G HN 0.556 nan 8.290 nan 0.000 0.640 29 G N -3.198 105.602 108.800 -0.001 0.000 2.393 29 G HA2 0.481 4.441 3.960 -0.000 0.000 0.264 29 G HA3 0.481 4.441 3.960 -0.000 0.000 0.264 29 G C 0.646 175.545 174.900 -0.001 0.000 1.221 29 G CA 1.196 46.296 45.100 -0.001 0.000 0.912 29 G HN 1.792 nan 8.290 nan 0.000 0.483 30 V N -1.888 118.025 119.914 -0.001 0.000 2.559 30 V HA 0.047 4.167 4.120 -0.000 0.000 0.135 30 V C 1.899 177.992 176.094 -0.001 0.000 0.457 30 V CA 1.732 64.031 62.300 -0.001 0.000 1.255 30 V CB -2.167 29.656 31.823 -0.001 0.000 1.469 30 V HN 2.973 nan 8.190 nan 0.000 1.017 31 G N 0.215 109.014 108.800 -0.002 0.000 2.581 31 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.289 31 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.289 31 G C -0.156 174.743 174.900 -0.002 0.000 1.303 31 G CA 1.006 46.105 45.100 -0.002 0.000 0.931 31 G HN 1.217 nan 8.290 nan 0.000 0.555 32 K N -0.217 120.181 120.400 -0.002 0.000 2.312 32 K HA 0.772 5.092 4.320 -0.000 0.000 0.236 32 K C -0.723 175.876 176.600 -0.002 0.000 1.079 32 K CA -1.047 55.238 56.287 -0.002 0.000 0.900 32 K CB 1.637 34.135 32.500 -0.003 0.000 1.297 32 K HN 0.380 nan 8.250 nan 0.000 0.498 33 K N 1.275 121.673 120.400 -0.003 0.000 2.581 33 K HA 0.198 4.517 4.320 -0.000 0.000 0.249 33 K C -1.274 175.324 176.600 -0.003 0.000 0.966 33 K CA -0.509 55.776 56.287 -0.003 0.000 0.811 33 K CB 1.999 34.497 32.500 -0.003 0.000 1.223 33 K HN 0.538 nan 8.250 nan 0.000 0.438 34 T N 2.026 116.577 114.554 -0.004 0.000 2.761 34 T HA -0.013 4.337 4.350 -0.000 0.000 0.287 34 T C 1.278 175.975 174.700 -0.004 0.000 0.931 34 T CA 0.777 62.875 62.100 -0.004 0.000 1.164 34 T CB 0.260 69.126 68.868 -0.005 0.000 0.876 34 T HN 0.542 nan 8.240 nan 0.000 0.534 35 T N 2.680 117.231 114.554 -0.004 0.000 3.100 35 T HA 0.428 4.778 4.350 -0.000 0.000 0.253 35 T C 0.749 175.446 174.700 -0.004 0.000 1.118 35 T CA 0.530 62.628 62.100 -0.004 0.000 1.058 35 T CB -0.243 68.623 68.868 -0.003 0.000 0.953 35 T HN 0.837 nan 8.240 nan 0.000 0.515 36 G N 0.072 108.869 108.800 -0.005 0.000 2.356 36 G HA2 0.512 4.472 3.960 -0.000 0.000 0.294 36 G HA3 0.512 4.472 3.960 -0.000 0.000 0.294 36 G C -2.174 172.722 174.900 -0.007 0.000 1.423 36 G CA -0.769 44.327 45.100 -0.006 0.000 0.806 36 G HN 0.275 nan 8.290 nan 0.000 0.527 37 I N 0.594 121.159 120.570 -0.008 0.000 2.702 37 I HA 0.404 4.574 4.170 -0.000 0.000 0.287 37 I C -0.672 175.438 176.117 -0.012 0.000 1.342 37 I CA -0.508 60.786 61.300 -0.010 0.000 1.063 37 I CB 2.144 40.138 38.000 -0.010 0.000 1.331 37 I HN 0.549 nan 8.210 nan 0.000 0.427 38 S N 4.629 120.320 115.700 -0.015 0.000 2.526 38 S HA 0.594 5.064 4.470 -0.000 0.000 0.293 38 S C -0.524 174.062 174.600 -0.023 0.000 1.092 38 S CA -0.543 57.647 58.200 -0.017 0.000 0.980 38 S CB 1.856 65.046 63.200 -0.016 0.000 1.048 38 S HN 0.478 nan 8.310 nan 0.000 0.483 39 K N 1.933 122.319 120.400 -0.023 0.000 2.276 39 K HA 0.541 4.861 4.320 -0.000 0.000 0.259 39 K C -0.580 175.995 176.600 -0.042 0.000 1.001 39 K CA 0.152 56.421 56.287 -0.030 0.000 0.927 39 K CB 0.322 32.808 32.500 -0.025 0.000 0.969 39 K HN 0.701 nan 8.250 nan 0.000 0.490 40 R N -0.266 120.198 120.500 -0.061 0.000 3.197 40 R HA 0.248 4.588 4.340 -0.000 0.000 0.261 40 R C -1.596 174.619 176.300 -0.141 0.000 1.015 40 R CA -0.915 55.129 56.100 -0.093 0.000 0.949 40 R CB -0.090 30.160 30.300 -0.084 0.000 1.256 40 R HN 0.637 nan 8.270 nan 0.000 0.514 41 R N 1.340 121.699 120.500 -0.234 0.000 2.428 41 R HA 0.488 4.828 4.340 -0.000 0.000 0.294 41 R C -0.813 175.188 176.300 -0.498 0.000 1.000 41 R CA -0.973 54.924 56.100 -0.339 0.000 0.960 41 R CB 1.438 31.513 30.300 -0.375 0.000 1.076 41 R HN 0.677 nan 8.270 nan 0.000 0.475 42 Q N 2.340 121.944 119.800 -0.327 0.000 2.314 42 Q HA 0.235 4.575 4.340 -0.000 0.000 0.259 42 Q C -1.166 174.742 176.000 -0.154 0.000 0.951 42 Q CA -0.417 55.244 55.803 -0.236 0.000 0.909 42 Q CB 1.539 30.218 28.738 -0.099 0.000 1.236 42 Q HN 0.552 nan 8.270 nan 0.000 0.444 43 Y N 2.359 122.658 120.300 -0.002 0.000 2.310 43 Y HA 0.298 4.848 4.550 -0.000 0.000 0.326 43 Y C -1.720 174.177 175.900 -0.004 0.000 1.151 43 Y CA -2.504 55.594 58.100 -0.003 0.000 1.195 43 Y CB 0.912 39.371 38.460 -0.001 0.000 1.210 43 Y HN 0.447 nan 8.280 nan 0.000 0.483 44 P HA 0.009 nan 4.420 nan 0.000 0.282 44 P C -0.723 176.615 177.300 0.063 0.000 1.274 44 P CA -0.318 62.830 63.100 0.081 0.000 0.770 44 P CB 0.349 32.077 31.700 0.045 0.000 0.867 45 N N 4.866 123.597 118.700 0.052 0.000 2.416 45 N HA 0.050 4.790 4.740 -0.000 0.000 0.291 45 N C -0.369 175.156 175.510 0.025 0.000 1.257 45 N CA -0.284 52.790 53.050 0.039 0.000 1.043 45 N CB -0.120 38.389 38.487 0.036 0.000 1.441 45 N HN 0.299 nan 8.380 nan 0.000 0.490 46 L N -0.012 121.219 121.223 0.014 0.000 2.342 46 L HA 0.655 4.995 4.340 -0.000 0.000 0.271 46 L C -0.837 176.042 176.870 0.014 0.000 1.008 46 L CA -0.914 53.934 54.840 0.015 0.000 0.818 46 L CB 1.832 43.897 42.059 0.010 0.000 1.296 46 L HN 0.339 nan 8.230 nan 0.000 0.427 47 Q N 0.887 120.704 119.800 0.028 0.000 2.668 47 Q HA 0.583 4.923 4.340 -0.000 0.000 0.298 47 Q C -1.257 174.777 176.000 0.056 0.000 1.071 47 Q CA -1.023 54.799 55.803 0.032 0.000 0.789 47 Q CB 1.795 30.550 28.738 0.029 0.000 1.497 47 Q HN 0.493 nan 8.270 nan 0.000 0.460 48 K N 0.105 120.539 120.400 0.056 0.000 2.118 48 K HA 0.575 4.895 4.320 -0.000 0.000 0.267 48 K C -0.811 175.858 176.600 0.114 0.000 0.991 48 K CA -0.439 55.895 56.287 0.078 0.000 0.916 48 K CB 1.279 33.807 32.500 0.047 0.000 1.041 48 K HN 0.246 nan 8.250 nan 0.000 0.455 49 V N 3.995 124.013 119.914 0.174 0.000 2.327 49 V HA 0.291 4.411 4.120 -0.000 0.000 0.272 49 V C -0.361 175.864 176.094 0.218 0.000 1.019 49 V CA -0.831 61.612 62.300 0.239 0.000 0.814 49 V CB 0.658 32.686 31.823 0.342 0.000 1.040 49 V HN 0.594 nan 8.190 nan 0.000 0.440 50 R N 2.412 122.995 120.500 0.138 0.000 2.442 50 R HA 0.656 4.996 4.340 -0.000 0.000 0.291 50 R C -0.653 175.701 176.300 0.090 0.000 1.069 50 R CA -0.166 55.983 56.100 0.081 0.000 1.022 50 R CB 1.748 32.077 30.300 0.049 0.000 0.976 50 R HN 0.411 nan 8.270 nan 0.000 0.443 51 V N 2.776 122.720 119.914 0.050 0.000 3.087 51 V HA 0.218 4.338 4.120 -0.000 0.000 0.306 51 V C 0.490 176.573 176.094 -0.019 0.000 1.187 51 V CA -0.758 61.540 62.300 -0.004 0.000 0.999 51 V CB 2.225 34.038 31.823 -0.017 0.000 1.049 51 V HN 0.746 nan 8.190 nan 0.000 0.431 52 R N 1.601 122.073 120.500 -0.047 0.000 2.107 52 R HA 0.079 4.419 4.340 -0.000 0.000 0.223 52 R C 0.348 176.634 176.300 -0.023 0.000 1.138 52 R CA 1.652 57.732 56.100 -0.034 0.000 0.900 52 R CB -0.579 29.696 30.300 -0.041 0.000 0.814 52 R HN 0.881 nan 8.270 nan 0.000 0.437 53 V N 1.179 121.076 119.914 -0.028 0.000 4.760 53 V HA -0.258 3.862 4.120 -0.000 0.000 0.419 53 V C 0.945 177.035 176.094 -0.007 0.000 0.686 53 V CA 0.960 63.254 62.300 -0.010 0.000 1.642 53 V CB -2.008 29.827 31.823 0.020 0.000 1.965 53 V HN 0.881 nan 8.190 nan 0.000 0.481 54 A N 3.623 126.438 122.820 -0.009 0.000 5.351 54 A HA -0.088 4.231 4.320 -0.000 0.000 0.289 54 A C 1.678 179.257 177.584 -0.009 0.000 2.064 54 A CA 1.525 53.558 52.037 -0.007 0.000 0.716 54 A CB -1.691 17.306 19.000 -0.003 0.000 1.202 54 A HN 2.456 nan 8.150 nan 0.000 0.357 55 G N -1.601 107.194 108.800 -0.009 0.000 3.044 55 G HA2 0.424 4.384 3.960 -0.000 0.000 0.223 55 G HA3 0.424 4.384 3.960 -0.000 0.000 0.223 55 G C 0.615 175.507 174.900 -0.013 0.000 1.123 55 G CA 1.129 46.223 45.100 -0.010 0.000 0.765 55 G HN 0.728 nan 8.290 nan 0.000 0.546 56 Q N -0.127 119.664 119.800 -0.015 0.000 2.173 56 Q HA 0.347 4.687 4.340 -0.000 0.000 0.186 56 Q C 0.214 176.200 176.000 -0.023 0.000 1.018 56 Q CA -0.509 55.281 55.803 -0.021 0.000 1.064 56 Q CB 0.850 29.573 28.738 -0.026 0.000 1.130 56 Q HN 0.269 nan 8.270 nan 0.000 0.553 57 E N 0.103 120.284 120.200 -0.032 0.000 2.490 57 E HA 0.126 4.476 4.350 -0.000 0.000 0.209 57 E C 0.307 176.877 176.600 -0.049 0.000 0.971 57 E CA -0.392 55.989 56.400 -0.032 0.000 0.988 57 E CB 0.566 30.250 29.700 -0.028 0.000 1.029 57 E HN 0.617 nan 8.360 nan 0.000 0.496 58 I N 3.136 123.658 120.570 -0.081 0.000 2.735 58 I HA -0.241 3.929 4.170 -0.000 0.000 0.129 58 I C -0.491 175.504 176.117 -0.202 0.000 0.883 58 I CA 1.022 62.223 61.300 -0.165 0.000 2.782 58 I CB 0.270 38.187 38.000 -0.137 0.000 0.556 58 I HN 0.087 nan 8.210 nan 0.000 0.352 59 T N 4.869 119.242 114.554 -0.302 0.000 2.918 59 T HA 0.735 5.085 4.350 -0.000 0.000 0.286 59 T C -0.634 173.786 174.700 -0.468 0.000 1.026 59 T CA -0.716 61.252 62.100 -0.220 0.000 1.031 59 T CB 1.693 70.496 68.868 -0.107 0.000 1.046 59 T HN 0.403 nan 8.240 nan 0.000 0.479 60 F N 0.342 120.310 119.950 0.031 0.000 2.540 60 F HA 0.524 5.051 4.527 -0.000 0.000 0.317 60 F C 0.817 176.633 175.800 0.028 0.000 1.104 60 F CA -1.109 56.911 58.000 0.033 0.000 0.913 60 F CB 2.378 41.409 39.000 0.051 0.000 1.170 60 F HN 0.462 nan 8.300 nan 0.000 0.450 61 R N 2.953 123.581 120.500 0.213 0.000 3.570 61 R HA 0.438 4.778 4.340 -0.000 0.000 0.233 61 R C -1.209 175.171 176.300 0.133 0.000 1.492 61 R CA -0.172 55.999 56.100 0.119 0.000 1.504 61 R CB 0.475 30.812 30.300 0.062 0.000 1.314 61 R HN 0.510 nan 8.270 nan 0.000 0.687 62 V N 1.479 121.477 119.914 0.141 0.000 2.630 62 V HA 0.639 4.759 4.120 -0.000 0.000 0.305 62 V C -0.330 175.795 176.094 0.053 0.000 1.046 62 V CA -0.711 61.642 62.300 0.089 0.000 0.934 62 V CB 1.785 33.657 31.823 0.082 0.000 1.003 62 V HN 0.628 nan 8.190 nan 0.000 0.451 63 A N 5.007 127.838 122.820 0.019 0.000 2.454 63 A HA 0.609 4.929 4.320 -0.000 0.000 0.260 63 A C 1.535 179.144 177.584 0.042 0.000 1.106 63 A CA 0.378 52.423 52.037 0.013 0.000 0.780 63 A CB 0.527 19.509 19.000 -0.029 0.000 1.044 63 A HN 1.958 nan 8.150 nan 0.000 0.498 64 A N 2.866 125.709 122.820 0.037 0.000 1.969 64 A HA -0.277 4.043 4.320 -0.000 0.000 0.223 64 A C 2.506 180.124 177.584 0.057 0.000 1.218 64 A CA 3.054 55.112 52.037 0.035 0.000 0.667 64 A CB -1.434 17.579 19.000 0.021 0.000 0.826 64 A HN 1.881 nan 8.150 nan 0.000 0.472 65 S N -1.133 114.622 115.700 0.092 0.000 2.407 65 S HA -0.272 4.198 4.470 -0.000 0.000 0.235 65 S C 1.396 176.145 174.600 0.249 0.000 1.036 65 S CA 1.925 60.223 58.200 0.163 0.000 1.013 65 S CB -0.630 62.696 63.200 0.210 0.000 0.820 65 S HN 0.731 nan 8.310 nan 0.000 0.476 66 H N -0.129 118.929 119.070 -0.021 0.000 2.592 66 H HA 0.509 5.065 4.556 -0.000 0.000 0.279 66 H C 1.376 176.679 175.328 -0.042 0.000 1.089 66 H CA -0.716 55.314 56.048 -0.030 0.000 1.150 66 H CB -0.284 29.462 29.762 -0.027 0.000 1.575 66 H HN 0.312 nan 8.280 nan 0.000 0.547 67 I N 1.838 122.440 120.570 0.054 0.000 2.143 67 I HA -0.262 3.908 4.170 -0.000 0.000 0.245 67 I C -0.330 175.756 176.117 -0.052 0.000 1.068 67 I CA 1.429 62.723 61.300 -0.010 0.000 1.326 67 I CB -0.985 36.977 38.000 -0.065 0.000 1.028 67 I HN 0.286 nan 8.210 nan 0.000 0.412 68 P HA -0.250 nan 4.420 nan 0.000 0.213 68 P C 1.445 178.747 177.300 0.003 0.000 1.170 68 P CA 1.753 64.809 63.100 -0.074 0.000 0.902 68 P CB -0.164 31.486 31.700 -0.084 0.000 0.789 69 K N -0.077 120.302 120.400 -0.034 0.000 2.318 69 K HA -0.141 4.178 4.320 -0.000 0.000 0.204 69 K C 1.890 178.461 176.600 -0.047 0.000 1.044 69 K CA 1.145 57.410 56.287 -0.038 0.000 0.932 69 K CB -1.213 31.263 32.500 -0.039 0.000 0.734 69 K HN 0.021 nan 8.250 nan 0.000 0.473 70 V N -0.715 119.180 119.914 -0.031 0.000 2.273 70 V HA -0.198 3.922 4.120 -0.000 0.000 0.242 70 V C 1.682 177.788 176.094 0.019 0.000 1.035 70 V CA 1.588 63.812 62.300 -0.127 0.000 1.013 70 V CB -0.650 31.109 31.823 -0.106 0.000 0.652 70 V HN 0.178 nan 8.190 nan 0.000 0.452 71 Y N 0.773 121.022 120.300 -0.084 0.000 2.193 71 Y HA -0.230 4.320 4.550 -0.000 0.000 0.285 71 Y C 2.709 178.585 175.900 -0.041 0.000 1.166 71 Y CA 1.641 59.717 58.100 -0.040 0.000 1.181 71 Y CB -0.444 38.001 38.460 -0.025 0.000 0.976 71 Y HN 0.307 nan 8.280 nan 0.000 0.520 72 E N 0.364 120.621 120.200 0.096 0.000 2.110 72 E HA -0.184 4.166 4.350 -0.000 0.000 0.193 72 E C 2.118 178.714 176.600 -0.007 0.000 0.988 72 E CA 0.991 57.409 56.400 0.030 0.000 0.804 72 E CB -0.310 29.395 29.700 0.009 0.000 0.745 72 E HN 0.471 nan 8.360 nan 0.000 0.458 73 L N 0.147 121.350 121.223 -0.033 0.000 2.044 73 L HA -0.161 4.179 4.340 -0.000 0.000 0.205 73 L C 2.659 179.509 176.870 -0.033 0.000 1.075 73 L CA 0.732 55.547 54.840 -0.041 0.000 0.747 73 L CB -0.286 41.726 42.059 -0.078 0.000 0.903 73 L HN -0.016 nan 8.230 nan 0.000 0.435 74 V N -0.303 119.579 119.914 -0.053 0.000 2.380 74 V HA -0.325 3.795 4.120 -0.000 0.000 0.251 74 V C 2.442 178.510 176.094 -0.043 0.000 1.063 74 V CA 2.075 64.340 62.300 -0.058 0.000 1.055 74 V CB -0.598 31.142 31.823 -0.138 0.000 0.657 74 V HN 0.479 nan 8.190 nan 0.000 0.455 75 E N 1.145 121.323 120.200 -0.036 0.000 2.204 75 E HA -0.186 4.164 4.350 -0.000 0.000 0.194 75 E C 2.116 178.709 176.600 -0.012 0.000 0.989 75 E CA 1.030 57.419 56.400 -0.019 0.000 0.824 75 E CB -0.105 29.592 29.700 -0.004 0.000 0.756 75 E HN 0.757 nan 8.360 nan 0.000 0.477 76 R N -0.868 119.625 120.500 -0.011 0.000 2.427 76 R HA 0.402 4.742 4.340 -0.000 0.000 0.262 76 R C 0.907 177.205 176.300 -0.003 0.000 0.943 76 R CA 0.559 56.655 56.100 -0.006 0.000 1.081 76 R CB 0.556 30.852 30.300 -0.005 0.000 1.166 76 R HN 0.073 nan 8.270 nan 0.000 0.534 77 A N 1.100 123.918 122.820 -0.004 0.000 2.390 77 A HA 0.210 4.530 4.320 -0.000 0.000 0.232 77 A C 1.233 178.817 177.584 -0.000 0.000 1.233 77 A CA -0.370 51.669 52.037 0.002 0.000 0.907 77 A CB 0.171 19.176 19.000 0.008 0.000 0.967 77 A HN 0.244 nan 8.150 nan 0.000 0.512 78 K N 0.006 120.403 120.400 -0.004 0.000 2.001 78 K HA -0.061 4.259 4.320 -0.000 0.000 0.208 78 K C 1.564 178.163 176.600 -0.002 0.000 1.048 78 K CA 1.268 57.553 56.287 -0.005 0.000 0.932 78 K CB -0.289 32.207 32.500 -0.006 0.000 0.715 78 K HN 0.349 nan 8.250 nan 0.000 0.437 79 G N 1.593 110.392 108.800 -0.001 0.000 3.340 79 G HA2 0.101 4.061 3.960 -0.000 0.000 0.240 79 G HA3 0.101 4.061 3.960 -0.000 0.000 0.240 79 G C -0.195 174.706 174.900 0.001 0.000 1.327 79 G CA -0.095 45.005 45.100 -0.000 0.000 1.170 79 G HN 0.049 nan 8.290 nan 0.000 0.520 80 L N -0.661 120.563 121.223 0.002 0.000 2.354 80 L HA 0.585 4.925 4.340 -0.000 0.000 0.264 80 L C -0.678 176.195 176.870 0.004 0.000 1.008 80 L CA -1.132 53.711 54.840 0.004 0.000 0.819 80 L CB 2.581 44.644 42.059 0.007 0.000 1.339 80 L HN -0.122 nan 8.230 nan 0.000 0.420 81 K N 5.005 125.408 120.400 0.004 0.000 2.299 81 K HA 0.425 4.745 4.320 -0.000 0.000 0.268 81 K C -1.712 174.890 176.600 0.004 0.000 1.075 81 K CA -0.626 55.663 56.287 0.003 0.000 0.936 81 K CB 0.561 33.062 32.500 0.002 0.000 1.228 81 K HN 0.371 nan 8.250 nan 0.000 0.454 82 L N 3.793 125.018 121.223 0.003 0.000 2.356 82 L HA 0.508 4.848 4.340 -0.000 0.000 0.277 82 L C -0.293 176.577 176.870 0.000 0.000 0.996 82 L CA -0.547 54.295 54.840 0.003 0.000 0.822 82 L CB 1.044 43.107 42.059 0.006 0.000 1.256 82 L HN 0.720 nan 8.230 nan 0.000 0.413 83 E N 0.653 120.853 120.200 -0.001 0.000 2.109 83 E HA 0.688 5.038 4.350 -0.000 0.000 0.168 83 E C -0.586 176.011 176.600 -0.004 0.000 1.133 83 E CA -0.403 55.995 56.400 -0.003 0.000 0.857 83 E CB -0.044 29.654 29.700 -0.002 0.000 2.101 83 E HN 0.668 nan 8.360 nan 0.000 0.480 84 G N 0.991 109.789 108.800 -0.004 0.000 2.905 84 G HA2 -0.243 3.716 3.960 -0.000 0.000 0.209 84 G HA3 -0.243 3.716 3.960 -0.000 0.000 0.209 84 G C -0.380 174.516 174.900 -0.007 0.000 0.658 84 G CA 0.033 45.130 45.100 -0.005 0.000 0.826 84 G HN 0.354 nan 8.290 nan 0.000 0.359 85 L N 1.899 123.117 121.223 -0.008 0.000 2.937 85 L HA 0.157 4.497 4.340 -0.000 0.000 0.294 85 L C 1.030 177.893 176.870 -0.012 0.000 1.059 85 L CA 1.338 56.172 54.840 -0.011 0.000 1.117 85 L CB -0.263 41.790 42.059 -0.010 0.000 1.526 85 L HN 1.122 nan 8.230 nan 0.000 0.437 86 S N 1.514 117.205 115.700 -0.015 0.000 2.849 86 S HA 0.190 4.660 4.470 -0.000 0.000 0.141 86 S C -1.654 172.932 174.600 -0.023 0.000 1.109 86 S CA -0.830 57.359 58.200 -0.017 0.000 1.106 86 S CB 0.855 64.047 63.200 -0.013 0.000 1.637 86 S HN 0.334 nan 8.310 nan 0.000 0.457 87 P HA -0.188 nan 4.420 nan 0.000 0.218 87 P C 1.264 178.531 177.300 -0.056 0.000 1.146 87 P CA 1.280 64.354 63.100 -0.044 0.000 0.813 87 P CB 0.281 31.951 31.700 -0.051 0.000 0.778 88 K N 1.324 121.695 120.400 -0.049 0.000 2.005 88 K HA -0.097 4.223 4.320 -0.000 0.000 0.206 88 K C 2.102 178.683 176.600 -0.031 0.000 1.044 88 K CA 1.531 57.788 56.287 -0.050 0.000 0.942 88 K CB -1.019 31.456 32.500 -0.042 0.000 0.727 88 K HN 0.013 nan 8.250 nan 0.000 0.439 89 E N 0.312 120.501 120.200 -0.019 0.000 2.273 89 E HA -0.186 4.164 4.350 -0.000 0.000 0.198 89 E C 1.747 178.346 176.600 -0.001 0.000 1.002 89 E CA 0.856 57.252 56.400 -0.008 0.000 0.828 89 E CB -0.118 29.579 29.700 -0.006 0.000 0.747 89 E HN 0.255 nan 8.360 nan 0.000 0.491 90 I N 1.106 121.673 120.570 -0.006 0.000 2.130 90 I HA -0.222 3.948 4.170 -0.000 0.000 0.234 90 I C 2.423 178.555 176.117 0.024 0.000 1.067 90 I CA 1.167 62.470 61.300 0.006 0.000 1.339 90 I CB -1.049 36.950 38.000 -0.002 0.000 1.073 90 I HN 0.028 nan 8.210 nan 0.000 0.405 91 K N 1.510 121.910 120.400 -0.001 0.000 2.189 91 K HA -0.291 4.028 4.320 -0.000 0.000 0.207 91 K C 2.061 178.708 176.600 0.078 0.000 1.046 91 K CA 2.452 58.750 56.287 0.019 0.000 0.928 91 K CB -0.046 32.374 32.500 -0.133 0.000 0.720 91 K HN 0.347 nan 8.250 nan 0.000 0.458 92 K N 0.152 120.575 120.400 0.039 0.000 2.031 92 K HA -0.094 4.226 4.320 -0.000 0.000 0.205 92 K C 1.766 178.397 176.600 0.052 0.000 1.049 92 K CA 1.438 57.752 56.287 0.046 0.000 0.939 92 K CB -0.051 32.463 32.500 0.023 0.000 0.717 92 K HN -0.019 nan 8.250 nan 0.000 0.438 93 E N 0.842 121.068 120.200 0.042 0.000 2.265 93 E HA -0.076 4.274 4.350 -0.000 0.000 0.196 93 E C 0.156 176.785 176.600 0.049 0.000 0.996 93 E CA 0.571 56.994 56.400 0.038 0.000 0.832 93 E CB -0.210 29.506 29.700 0.027 0.000 0.756 93 E HN 0.367 nan 8.360 nan 0.000 0.491 94 L N 1.940 123.210 121.223 0.077 0.000 2.451 94 L HA -0.070 4.270 4.340 -0.000 0.000 0.272 94 L C 1.234 178.144 176.870 0.068 0.000 1.258 94 L CA -0.089 54.802 54.840 0.085 0.000 1.132 94 L CB -0.189 41.965 42.059 0.159 0.000 1.361 94 L HN 0.011 nan 8.230 nan 0.000 0.438 95 L N 1.372 122.620 121.223 0.041 0.000 3.478 95 L HA -0.452 3.888 4.340 -0.000 0.000 0.054 95 L C 0.625 177.519 176.870 0.039 0.000 4.404 95 L CA 2.709 57.568 54.840 0.031 0.000 0.544 95 L CB -1.274 40.797 42.059 0.020 0.000 3.531 95 L HN 0.739 nan 8.230 nan 0.000 0.754 96 K N 0.000 120.432 120.400 0.053 0.000 2.780 96 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 96 K CA 0.000 nan 56.287 nan 0.000 0.838 96 K CB 0.000 nan 32.500 nan 0.000 1.064 96 K HN 0.000 nan 8.250 nan 0.000 0.543