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 3e1d_1_L DATA FIRST_RESID 1 DATA SEQUENCE METIAKHRHA RSSAQKVRLV ADLIRGKKVS QALDILTYTN KKAAVLVKKV DATA SEQUENCE LESAIANAEH NDGADIDDLK VTKIFVDEGP SMKRIMPRAK GRADRILKRT DATA SEQUENCE SHITVVVSDR 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.313 176.300 0.021 0.000 1.140 1 M CA 0.000 55.319 55.300 0.031 0.000 0.988 1 M CB 0.000 32.620 32.600 0.033 0.000 1.302 2 E N -0.067 120.143 120.200 0.017 0.000 5.080 2 E HA -0.265 4.085 4.350 0.000 0.000 0.168 2 E C 0.321 176.928 176.600 0.011 0.000 1.286 2 E CA 2.392 58.800 56.400 0.014 0.000 2.223 2 E CB -1.631 28.078 29.700 0.014 0.000 1.857 2 E HN 0.645 nan 8.360 nan 0.000 0.388 3 T N -1.122 113.436 114.554 0.008 0.000 2.853 3 T HA 0.676 5.026 4.350 0.000 0.000 0.311 3 T C -0.683 174.011 174.700 -0.010 0.000 1.307 3 T CA -0.161 61.940 62.100 0.001 0.000 1.019 3 T CB 1.210 70.082 68.868 0.007 0.000 1.264 3 T HN 0.222 nan 8.240 nan 0.000 0.497 4 I N 1.471 122.030 120.570 -0.017 0.000 3.100 4 I HA 0.305 4.475 4.170 0.000 0.000 0.316 4 I C 0.914 177.012 176.117 -0.032 0.000 1.466 4 I CA -0.846 60.430 61.300 -0.040 0.000 0.836 4 I CB -0.008 37.965 38.000 -0.046 0.000 1.864 4 I HN 0.659 nan 8.210 nan 0.000 0.689 5 A N 1.749 124.565 122.820 -0.006 0.000 3.110 5 A HA 0.077 4.398 4.320 0.000 0.000 0.265 5 A C 1.543 179.173 177.584 0.077 0.000 1.962 5 A CA 0.253 52.306 52.037 0.026 0.000 1.493 5 A CB -0.565 18.461 19.000 0.044 0.000 0.941 5 A HN 0.458 nan 8.150 nan 0.000 0.610 6 K N 0.019 120.443 120.400 0.040 0.000 2.281 6 K HA -0.121 4.199 4.320 0.000 0.000 0.203 6 K C 0.138 176.844 176.600 0.176 0.000 1.046 6 K CA 0.763 57.084 56.287 0.057 0.000 0.938 6 K CB -0.383 32.118 32.500 0.002 0.000 0.737 6 K HN 0.789 nan 8.250 nan 0.000 0.458 7 H N -0.649 118.408 119.070 -0.020 0.000 2.961 7 H HA -0.167 4.389 4.556 0.000 0.000 0.293 7 H C -0.008 175.328 175.328 0.013 0.000 0.886 7 H CA 0.738 56.779 56.048 -0.010 0.000 1.086 7 H CB -0.182 29.570 29.762 -0.017 0.000 1.037 7 H HN 0.104 nan 8.280 nan 0.000 0.726 8 R N -0.565 119.975 120.500 0.067 0.000 2.888 8 R HA 0.482 4.822 4.340 0.000 0.000 0.264 8 R C 0.457 176.776 176.300 0.032 0.000 1.045 8 R CA -0.086 56.076 56.100 0.102 0.000 0.962 8 R CB 0.961 31.324 30.300 0.105 0.000 1.210 8 R HN 0.889 nan 8.270 nan 0.000 0.479 9 H N -0.912 118.194 119.070 0.061 0.000 3.360 9 H HA 0.683 5.239 4.556 0.000 0.000 0.262 9 H C 0.177 175.540 175.328 0.058 0.000 1.149 9 H CA -0.086 56.001 56.048 0.064 0.000 1.181 9 H CB 0.614 30.401 29.762 0.042 0.000 1.564 9 H HN 0.730 nan 8.280 nan 0.000 0.565 10 A N 0.867 123.414 122.820 -0.456 0.000 6.848 10 A HA -0.260 4.060 4.320 0.000 0.000 0.247 10 A C 1.116 178.662 177.584 -0.062 0.000 2.199 10 A CA 0.888 52.799 52.037 -0.211 0.000 0.681 10 A CB -1.159 17.800 19.000 -0.068 0.000 1.069 10 A HN 0.690 nan 8.150 nan 0.000 0.381 11 R N -0.512 119.985 120.500 -0.005 0.000 2.310 11 R HA 0.256 4.596 4.340 0.000 0.000 0.199 11 R C 0.877 177.193 176.300 0.027 0.000 0.891 11 R CA 0.886 57.012 56.100 0.043 0.000 1.060 11 R CB 0.155 30.482 30.300 0.045 0.000 1.188 11 R HN 0.872 nan 8.270 nan 0.000 0.607 12 S N 0.662 116.367 115.700 0.009 0.000 2.589 12 S HA 0.027 4.497 4.470 0.000 0.000 0.265 12 S C 0.012 174.616 174.600 0.007 0.000 1.342 12 S CA -0.221 57.982 58.200 0.005 0.000 1.005 12 S CB 1.376 64.573 63.200 -0.005 0.000 0.909 12 S HN 0.297 nan 8.310 nan 0.000 0.555 13 S N 0.587 116.289 115.700 0.003 0.000 2.568 13 S HA 0.218 4.689 4.470 0.000 0.000 0.282 13 S C 1.325 175.919 174.600 -0.009 0.000 1.338 13 S CA -0.149 58.051 58.200 -0.001 0.000 1.045 13 S CB 0.374 63.574 63.200 0.000 0.000 0.873 13 S HN 0.767 nan 8.310 nan 0.000 0.516 14 A N 4.320 127.131 122.820 -0.015 0.000 1.972 14 A HA -0.107 4.213 4.320 0.000 0.000 0.219 14 A C 2.159 179.733 177.584 -0.017 0.000 1.169 14 A CA 1.305 53.327 52.037 -0.025 0.000 0.635 14 A CB -0.643 18.337 19.000 -0.034 0.000 0.810 14 A HN 0.869 nan 8.150 nan 0.000 0.446 15 Q N 0.139 119.933 119.800 -0.010 0.000 2.118 15 Q HA -0.271 4.069 4.340 0.000 0.000 0.211 15 Q C 1.966 177.961 176.000 -0.007 0.000 0.998 15 Q CA 2.244 58.043 55.803 -0.006 0.000 0.872 15 Q CB -0.591 28.145 28.738 -0.004 0.000 0.925 15 Q HN 0.798 nan 8.270 nan 0.000 0.414 16 K N 0.186 120.581 120.400 -0.009 0.000 2.025 16 K HA -0.090 4.230 4.320 0.000 0.000 0.207 16 K C 2.149 178.740 176.600 -0.014 0.000 1.049 16 K CA 1.168 57.449 56.287 -0.009 0.000 0.933 16 K CB 0.060 32.555 32.500 -0.009 0.000 0.714 16 K HN 0.034 nan 8.250 nan 0.000 0.438 17 V N 1.348 121.250 119.914 -0.019 0.000 2.380 17 V HA -0.278 3.842 4.120 0.000 0.000 0.251 17 V C 2.376 178.459 176.094 -0.018 0.000 1.063 17 V CA 1.883 64.168 62.300 -0.024 0.000 1.055 17 V CB -0.606 31.198 31.823 -0.032 0.000 0.657 17 V HN 0.364 nan 8.190 nan 0.000 0.455 18 R N -0.565 119.928 120.500 -0.011 0.000 2.105 18 R HA -0.126 4.215 4.340 0.000 0.000 0.239 18 R C 0.783 177.082 176.300 -0.002 0.000 1.135 18 R CA 1.048 57.146 56.100 -0.003 0.000 0.967 18 R CB -0.191 30.109 30.300 0.000 0.000 0.861 18 R HN 0.354 nan 8.270 nan 0.000 0.442 19 L N 0.853 122.073 121.223 -0.005 0.000 2.384 19 L HA 0.038 4.378 4.340 0.000 0.000 0.258 19 L C 0.405 177.271 176.870 -0.006 0.000 1.266 19 L CA 0.528 55.366 54.840 -0.004 0.000 1.162 19 L CB 1.289 43.346 42.059 -0.003 0.000 1.375 19 L HN 0.009 nan 8.230 nan 0.000 0.420 20 V N 0.210 120.120 119.914 -0.007 0.000 4.842 20 V HA -0.052 4.068 4.120 0.000 0.000 0.545 20 V C 1.727 177.815 176.094 -0.010 0.000 2.089 20 V CA 0.905 63.199 62.300 -0.009 0.000 2.520 20 V CB -0.706 31.107 31.823 -0.015 0.000 1.014 20 V HN 0.456 nan 8.190 nan 0.000 0.396 21 A N 0.042 122.857 122.820 -0.008 0.000 1.997 21 A HA -0.265 4.055 4.320 0.000 0.000 0.221 21 A C 1.553 179.140 177.584 0.005 0.000 1.172 21 A CA 2.478 54.512 52.037 -0.004 0.000 0.645 21 A CB -0.481 18.521 19.000 0.004 0.000 0.813 21 A HN 0.714 nan 8.150 nan 0.000 0.454 22 D N -0.443 119.961 120.400 0.007 0.000 2.249 22 D HA -0.027 4.613 4.640 0.000 0.000 0.205 22 D C 1.839 178.143 176.300 0.007 0.000 0.962 22 D CA 0.319 54.326 54.000 0.011 0.000 0.860 22 D CB -0.117 40.690 40.800 0.011 0.000 0.955 22 D HN 0.254 nan 8.370 nan 0.000 0.505 23 L N 1.316 122.540 121.223 0.002 0.000 2.043 23 L HA -0.163 4.177 4.340 0.000 0.000 0.212 23 L C 2.292 179.162 176.870 -0.001 0.000 1.075 23 L CA 1.180 56.020 54.840 0.000 0.000 0.752 23 L CB -0.899 41.158 42.059 -0.003 0.000 0.891 23 L HN 0.100 nan 8.230 nan 0.000 0.432 24 I N -0.340 120.228 120.570 -0.004 0.000 2.676 24 I HA -0.128 4.042 4.170 0.000 0.000 0.259 24 I C 1.195 177.311 176.117 -0.001 0.000 1.194 24 I CA 0.233 61.528 61.300 -0.008 0.000 1.473 24 I CB -0.919 37.072 38.000 -0.015 0.000 1.096 24 I HN 0.205 nan 8.210 nan 0.000 0.443 25 R N 1.480 121.984 120.500 0.006 0.000 2.485 25 R HA 0.049 4.389 4.340 0.000 0.000 0.304 25 R C 1.442 177.747 176.300 0.008 0.000 0.934 25 R CA 0.833 56.939 56.100 0.011 0.000 1.102 25 R CB -0.329 29.981 30.300 0.016 0.000 0.906 25 R HN 0.494 nan 8.270 nan 0.000 0.407 26 G N 2.481 111.287 108.800 0.009 0.000 2.238 26 G HA2 -0.377 3.583 3.960 0.000 0.000 0.270 26 G HA3 -0.377 3.583 3.960 0.000 0.000 0.270 26 G C 0.711 175.614 174.900 0.005 0.000 0.977 26 G CA 1.077 46.182 45.100 0.008 0.000 0.639 26 G HN 0.606 nan 8.290 nan 0.000 0.544 27 K N -0.743 119.659 120.400 0.003 0.000 2.665 27 K HA 0.327 4.647 4.320 0.000 0.000 0.194 27 K C 1.301 177.902 176.600 0.001 0.000 1.135 27 K CA 0.389 56.677 56.287 0.003 0.000 1.089 27 K CB 0.291 32.793 32.500 0.004 0.000 0.817 27 K HN 0.187 nan 8.250 nan 0.000 0.506 28 K N -0.568 119.831 120.400 -0.001 0.000 2.556 28 K HA 0.128 4.448 4.320 0.000 0.000 0.201 28 K C 1.320 177.914 176.600 -0.009 0.000 1.423 28 K CA 0.445 56.729 56.287 -0.005 0.000 1.010 28 K CB -0.064 32.431 32.500 -0.008 0.000 1.409 28 K HN -0.067 nan 8.250 nan 0.000 0.538 29 V N 1.240 121.149 119.914 -0.008 0.000 2.527 29 V HA -0.287 3.833 4.120 0.000 0.000 0.255 29 V C 1.931 178.018 176.094 -0.012 0.000 1.081 29 V CA 2.549 64.842 62.300 -0.011 0.000 1.092 29 V CB -0.543 31.276 31.823 -0.007 0.000 0.673 29 V HN 0.565 nan 8.190 nan 0.000 0.470 30 S N -0.638 115.057 115.700 -0.008 0.000 2.392 30 S HA -0.250 4.220 4.470 0.000 0.000 0.232 30 S C 1.383 175.977 174.600 -0.010 0.000 1.041 30 S CA 2.086 60.282 58.200 -0.007 0.000 1.026 30 S CB -0.213 62.985 63.200 -0.004 0.000 0.845 30 S HN 0.866 nan 8.310 nan 0.000 0.465 31 Q N -0.576 119.215 119.800 -0.015 0.000 2.470 31 Q HA 0.460 4.800 4.340 0.000 0.000 0.389 31 Q C 0.735 176.708 176.000 -0.045 0.000 0.888 31 Q CA 0.076 55.865 55.803 -0.024 0.000 1.106 31 Q CB 0.934 29.663 28.738 -0.015 0.000 1.368 31 Q HN 0.462 nan 8.270 nan 0.000 0.403 32 A N 0.323 123.116 122.820 -0.045 0.000 2.121 32 A HA -0.112 4.208 4.320 0.000 0.000 0.218 32 A C 1.754 179.285 177.584 -0.088 0.000 1.154 32 A CA 0.829 52.832 52.037 -0.057 0.000 0.679 32 A CB -0.044 18.930 19.000 -0.042 0.000 0.795 32 A HN 0.422 nan 8.150 nan 0.000 0.458 33 L N 0.112 121.271 121.223 -0.107 0.000 1.989 33 L HA -0.212 4.128 4.340 0.000 0.000 0.211 33 L C 1.969 178.668 176.870 -0.284 0.000 1.071 33 L CA 2.350 57.093 54.840 -0.163 0.000 0.749 33 L CB -0.726 41.241 42.059 -0.153 0.000 0.890 33 L HN 0.414 nan 8.230 nan 0.000 0.431 34 D N -0.673 119.514 120.400 -0.354 0.000 2.212 34 D HA -0.287 4.353 4.640 0.000 0.000 0.197 34 D C 2.087 177.983 176.300 -0.674 0.000 1.004 34 D CA 1.802 55.357 54.000 -0.742 0.000 0.864 34 D CB -0.363 40.197 40.800 -0.401 0.000 1.027 34 D HN 0.182 nan 8.370 nan 0.000 0.455 35 I N -0.010 120.410 120.570 -0.250 0.000 2.308 35 I HA -0.357 3.813 4.170 0.000 0.000 0.248 35 I C 1.716 177.778 176.117 -0.092 0.000 1.002 35 I CA 1.701 62.946 61.300 -0.091 0.000 1.307 35 I CB -0.149 37.820 38.000 -0.051 0.000 0.997 35 I HN 0.142 nan 8.210 nan 0.000 0.431 36 L N -2.107 119.032 121.223 -0.140 0.000 2.130 36 L HA -0.053 4.287 4.340 0.000 0.000 0.200 36 L C 2.373 179.177 176.870 -0.109 0.000 1.075 36 L CA 1.476 56.255 54.840 -0.101 0.000 0.768 36 L CB -1.035 40.963 42.059 -0.102 0.000 0.933 36 L HN 0.164 nan 8.230 nan 0.000 0.451 37 T N -1.207 113.227 114.554 -0.200 0.000 3.035 37 T HA -0.102 4.248 4.350 0.000 0.000 0.268 37 T C 1.522 176.218 174.700 -0.006 0.000 1.109 37 T CA 0.940 62.957 62.100 -0.139 0.000 1.119 37 T CB -0.121 68.644 68.868 -0.171 0.000 0.900 37 T HN 0.188 nan 8.240 nan 0.000 0.503 38 Y N 0.852 121.147 120.300 -0.009 0.000 2.523 38 Y HA 0.284 4.834 4.550 0.000 0.000 0.279 38 Y C 1.823 177.718 175.900 -0.008 0.000 1.139 38 Y CA -0.089 58.006 58.100 -0.007 0.000 1.296 38 Y CB -0.514 37.943 38.460 -0.006 0.000 1.045 38 Y HN 0.093 nan 8.280 nan 0.000 0.538 39 T N 0.749 115.358 114.554 0.092 0.000 3.278 39 T HA 0.048 4.398 4.350 0.000 0.000 0.246 39 T C 0.946 175.662 174.700 0.026 0.000 1.281 39 T CA -0.267 61.863 62.100 0.050 0.000 1.281 39 T CB -0.622 68.262 68.868 0.026 0.000 1.064 39 T HN 0.265 nan 8.240 nan 0.000 0.628 40 N N 2.102 120.824 118.700 0.036 0.000 2.734 40 N HA -0.044 4.696 4.740 0.000 0.000 0.201 40 N C 0.272 175.786 175.510 0.007 0.000 1.458 40 N CA 0.483 53.545 53.050 0.021 0.000 0.931 40 N CB 0.180 38.688 38.487 0.035 0.000 1.119 40 N HN 0.546 nan 8.380 nan 0.000 0.454 41 K N 0.711 121.113 120.400 0.002 0.000 2.414 41 K HA -0.056 4.265 4.320 0.000 0.000 0.272 41 K C 1.241 177.834 176.600 -0.012 0.000 0.993 41 K CA 0.018 56.303 56.287 -0.003 0.000 0.964 41 K CB 0.883 33.381 32.500 -0.004 0.000 0.925 41 K HN -0.036 nan 8.250 nan 0.000 0.487 42 K N 2.202 122.595 120.400 -0.012 0.000 2.173 42 K HA -0.296 4.024 4.320 0.000 0.000 0.207 42 K C 1.770 178.352 176.600 -0.030 0.000 1.046 42 K CA 1.641 57.916 56.287 -0.020 0.000 0.929 42 K CB -0.102 32.388 32.500 -0.015 0.000 0.720 42 K HN 0.728 nan 8.250 nan 0.000 0.453 43 A N 1.015 123.819 122.820 -0.026 0.000 1.849 43 A HA -0.266 4.054 4.320 0.000 0.000 0.216 43 A C 2.353 179.910 177.584 -0.045 0.000 1.225 43 A CA 2.576 54.594 52.037 -0.033 0.000 0.653 43 A CB -1.432 17.554 19.000 -0.024 0.000 0.844 43 A HN 0.471 nan 8.150 nan 0.000 0.453 44 A N -1.273 121.524 122.820 -0.039 0.000 1.972 44 A HA 0.066 4.386 4.320 0.000 0.000 0.219 44 A C 2.218 179.763 177.584 -0.064 0.000 1.169 44 A CA 1.755 53.764 52.037 -0.048 0.000 0.635 44 A CB -1.036 17.942 19.000 -0.037 0.000 0.810 44 A HN 0.504 nan 8.150 nan 0.000 0.446 45 V N 0.052 119.933 119.914 -0.055 0.000 2.250 45 V HA -0.343 3.777 4.120 0.000 0.000 0.250 45 V C 2.476 178.509 176.094 -0.103 0.000 1.060 45 V CA 2.215 64.477 62.300 -0.063 0.000 1.030 45 V CB -0.838 30.959 31.823 -0.042 0.000 0.643 45 V HN 0.663 nan 8.190 nan 0.000 0.445 46 L N -0.146 121.008 121.223 -0.116 0.000 1.997 46 L HA -0.243 4.097 4.340 0.000 0.000 0.216 46 L C 2.357 179.059 176.870 -0.279 0.000 1.074 46 L CA 2.139 56.861 54.840 -0.197 0.000 0.763 46 L CB -0.233 41.754 42.059 -0.120 0.000 0.890 46 L HN 0.266 nan 8.230 nan 0.000 0.434 47 V N -0.696 119.115 119.914 -0.171 0.000 2.626 47 V HA -0.239 3.881 4.120 0.000 0.000 0.252 47 V C 2.532 178.541 176.094 -0.141 0.000 1.067 47 V CA 1.518 63.730 62.300 -0.147 0.000 1.081 47 V CB -0.831 30.937 31.823 -0.091 0.000 0.686 47 V HN 0.426 nan 8.190 nan 0.000 0.468 48 K N 1.311 121.632 120.400 -0.132 0.000 2.026 48 K HA -0.228 4.092 4.320 0.000 0.000 0.208 48 K C 2.151 178.680 176.600 -0.118 0.000 1.048 48 K CA 1.963 58.182 56.287 -0.112 0.000 0.929 48 K CB -0.108 32.334 32.500 -0.096 0.000 0.713 48 K HN 0.378 nan 8.250 nan 0.000 0.439 49 K N 0.479 120.777 120.400 -0.169 0.000 2.361 49 K HA 0.056 4.376 4.320 0.000 0.000 0.196 49 K C 1.846 178.310 176.600 -0.227 0.000 1.039 49 K CA 0.406 56.603 56.287 -0.150 0.000 1.001 49 K CB -0.017 32.428 32.500 -0.092 0.000 0.795 49 K HN -0.082 nan 8.250 nan 0.000 0.495 50 V N 1.202 120.870 119.914 -0.410 0.000 2.231 50 V HA -0.304 3.816 4.120 0.000 0.000 0.248 50 V C 2.257 178.315 176.094 -0.060 0.000 1.054 50 V CA 1.995 64.176 62.300 -0.198 0.000 1.015 50 V CB -0.450 31.263 31.823 -0.183 0.000 0.638 50 V HN 0.310 nan 8.190 nan 0.000 0.444 51 L N -0.528 120.653 121.223 -0.071 0.000 1.943 51 L HA -0.240 4.100 4.340 0.000 0.000 0.215 51 L C 2.666 179.523 176.870 -0.021 0.000 1.074 51 L CA 2.077 56.892 54.840 -0.042 0.000 0.759 51 L CB -0.705 41.324 42.059 -0.051 0.000 0.888 51 L HN 0.417 nan 8.230 nan 0.000 0.433 52 E N -0.362 119.824 120.200 -0.023 0.000 2.119 52 E HA -0.319 4.031 4.350 0.000 0.000 0.221 52 E C 2.028 178.636 176.600 0.012 0.000 1.062 52 E CA 2.181 58.579 56.400 -0.005 0.000 0.894 52 E CB -0.351 29.345 29.700 -0.006 0.000 0.785 52 E HN 0.449 nan 8.360 nan 0.000 0.472 53 S N 0.437 116.153 115.700 0.026 0.000 2.436 53 S HA 0.003 4.473 4.470 0.000 0.000 0.228 53 S C 1.989 176.605 174.600 0.027 0.000 1.014 53 S CA 0.577 58.797 58.200 0.034 0.000 0.950 53 S CB -0.048 63.198 63.200 0.076 0.000 0.784 53 S HN 0.414 nan 8.310 nan 0.000 0.504 54 A N 1.813 124.649 122.820 0.026 0.000 1.851 54 A HA -0.061 4.259 4.320 0.000 0.000 0.216 54 A C 2.105 179.702 177.584 0.022 0.000 1.195 54 A CA 1.525 53.572 52.037 0.018 0.000 0.622 54 A CB -0.713 18.292 19.000 0.009 0.000 0.831 54 A HN 0.482 nan 8.150 nan 0.000 0.444 55 I N -1.232 119.350 120.570 0.021 0.000 2.716 55 I HA 0.008 4.178 4.170 0.000 0.000 0.259 55 I C 2.507 178.656 176.117 0.054 0.000 1.172 55 I CA 0.927 62.243 61.300 0.028 0.000 1.478 55 I CB -0.016 37.993 38.000 0.015 0.000 1.104 55 I HN 0.316 nan 8.210 nan 0.000 0.439 56 A N 0.641 123.498 122.820 0.060 0.000 1.969 56 A HA -0.236 4.085 4.320 0.000 0.000 0.218 56 A C 2.137 179.803 177.584 0.137 0.000 1.169 56 A CA 1.764 53.862 52.037 0.102 0.000 0.635 56 A CB -0.900 18.127 19.000 0.045 0.000 0.810 56 A HN 0.590 nan 8.150 nan 0.000 0.445 57 N N 0.557 119.297 118.700 0.066 0.000 2.022 57 N HA -0.181 4.560 4.740 0.000 0.000 0.194 57 N C 2.030 177.601 175.510 0.103 0.000 1.057 57 N CA 1.788 54.875 53.050 0.061 0.000 0.849 57 N CB -0.323 38.176 38.487 0.021 0.000 1.044 57 N HN 0.324 nan 8.380 nan 0.000 0.424 58 A N 1.306 124.166 122.820 0.067 0.000 1.958 58 A HA -0.253 4.068 4.320 0.000 0.000 0.221 58 A C 1.924 179.536 177.584 0.046 0.000 1.178 58 A CA 2.364 54.429 52.037 0.047 0.000 0.642 58 A CB -0.856 18.162 19.000 0.029 0.000 0.816 58 A HN 0.802 nan 8.150 nan 0.000 0.453 59 E N -1.417 118.814 120.200 0.052 0.000 2.274 59 E HA -0.147 4.203 4.350 0.000 0.000 0.194 59 E C 1.456 178.004 176.600 -0.088 0.000 0.996 59 E CA 1.613 58.003 56.400 -0.018 0.000 0.840 59 E CB -0.438 29.231 29.700 -0.051 0.000 0.772 59 E HN 0.756 nan 8.360 nan 0.000 0.491 60 H N -1.233 117.837 119.070 -0.001 0.000 2.553 60 H HA 0.270 4.826 4.556 0.000 0.000 0.276 60 H C 1.225 176.552 175.328 -0.001 0.000 0.979 60 H CA 1.038 57.086 56.048 -0.001 0.000 1.268 60 H CB 0.356 30.117 29.762 -0.001 0.000 1.450 60 H HN 0.156 nan 8.280 nan 0.000 0.527 61 N N -0.805 117.969 118.700 0.123 0.000 2.407 61 N HA -0.076 4.664 4.740 0.000 0.000 0.182 61 N C 1.240 176.774 175.510 0.039 0.000 1.079 61 N CA 0.536 53.629 53.050 0.071 0.000 0.882 61 N CB 0.638 39.159 38.487 0.058 0.000 1.106 61 N HN 0.141 nan 8.380 nan 0.000 0.461 62 D N -1.133 119.287 120.400 0.033 0.000 2.290 62 D HA 0.157 4.797 4.640 0.000 0.000 0.224 62 D C 0.894 177.200 176.300 0.010 0.000 0.967 62 D CA 1.517 55.528 54.000 0.018 0.000 0.893 62 D CB 0.215 41.024 40.800 0.014 0.000 1.037 62 D HN 0.271 nan 8.370 nan 0.000 0.477 63 G N 0.085 108.887 108.800 0.003 0.000 2.151 63 G HA2 0.089 4.049 3.960 0.000 0.000 0.140 63 G HA3 0.089 4.049 3.960 0.000 0.000 0.140 63 G C 0.356 175.244 174.900 -0.020 0.000 1.020 63 G CA 0.384 45.476 45.100 -0.014 0.000 0.688 63 G HN 0.610 nan 8.290 nan 0.000 0.500 64 A N 0.068 122.880 122.820 -0.014 0.000 2.296 64 A HA 0.583 4.904 4.320 0.000 0.000 0.264 64 A C 0.236 177.806 177.584 -0.023 0.000 1.097 64 A CA -0.103 51.926 52.037 -0.013 0.000 0.811 64 A CB 0.357 19.355 19.000 -0.004 0.000 1.072 64 A HN 0.268 nan 8.150 nan 0.000 0.495 65 D N 1.173 121.562 120.400 -0.018 0.000 2.338 65 D HA 0.072 4.712 4.640 0.000 0.000 0.255 65 D C 1.151 177.442 176.300 -0.015 0.000 1.237 65 D CA 0.044 54.032 54.000 -0.020 0.000 0.883 65 D CB 1.097 41.888 40.800 -0.015 0.000 1.087 65 D HN 0.504 nan 8.370 nan 0.000 0.485 66 I N 1.802 122.361 120.570 -0.019 0.000 2.229 66 I HA -0.359 3.811 4.170 0.000 0.000 0.250 66 I C 1.701 177.815 176.117 -0.006 0.000 1.096 66 I CA 1.611 62.905 61.300 -0.010 0.000 1.358 66 I CB 0.159 38.153 38.000 -0.011 0.000 1.047 66 I HN 0.300 nan 8.210 nan 0.000 0.422 67 D N 0.085 120.481 120.400 -0.007 0.000 2.224 67 D HA -0.158 4.483 4.640 0.000 0.000 0.205 67 D C 1.122 177.420 176.300 -0.003 0.000 0.965 67 D CA 1.186 55.183 54.000 -0.005 0.000 0.852 67 D CB 0.134 40.931 40.800 -0.006 0.000 0.947 67 D HN 0.436 nan 8.370 nan 0.000 0.494 68 D N -1.183 119.215 120.400 -0.003 0.000 2.433 68 D HA 0.144 4.784 4.640 0.000 0.000 0.211 68 D C 0.213 176.514 176.300 0.002 0.000 1.114 68 D CA -0.071 53.929 54.000 -0.001 0.000 0.837 68 D CB 0.428 41.227 40.800 -0.002 0.000 0.984 68 D HN 0.135 nan 8.370 nan 0.000 0.505 69 L N 2.225 123.449 121.223 0.002 0.000 2.679 69 L HA 0.028 4.368 4.340 0.000 0.000 0.241 69 L C 1.977 178.851 176.870 0.005 0.000 1.441 69 L CA 0.050 54.893 54.840 0.005 0.000 1.181 69 L CB -0.441 41.621 42.059 0.005 0.000 1.451 69 L HN 0.132 nan 8.230 nan 0.000 0.446 70 K N 0.387 120.791 120.400 0.006 0.000 2.259 70 K HA -0.214 4.106 4.320 0.000 0.000 0.206 70 K C 0.767 177.372 176.600 0.008 0.000 1.044 70 K CA 1.165 57.456 56.287 0.007 0.000 0.931 70 K CB -0.130 32.374 32.500 0.008 0.000 0.726 70 K HN 0.215 nan 8.250 nan 0.000 0.467 71 V N 1.132 121.053 119.914 0.011 0.000 4.139 71 V HA -0.193 3.927 4.120 0.000 0.000 0.423 71 V C 0.739 176.847 176.094 0.024 0.000 0.673 71 V CA 1.060 63.369 62.300 0.014 0.000 1.778 71 V CB -1.457 30.370 31.823 0.006 0.000 2.178 71 V HN 0.753 nan 8.190 nan 0.000 0.486 72 T N 3.949 118.523 114.554 0.034 0.000 3.035 72 T HA 0.183 4.533 4.350 0.000 0.000 0.259 72 T C 1.312 176.046 174.700 0.057 0.000 1.078 72 T CA 1.782 63.906 62.100 0.039 0.000 1.132 72 T CB 0.117 69.008 68.868 0.037 0.000 0.900 72 T HN 0.830 nan 8.240 nan 0.000 0.480 73 K N -0.461 119.990 120.400 0.086 0.000 2.639 73 K HA 0.479 4.799 4.320 0.000 0.000 0.242 73 K C -0.402 176.281 176.600 0.139 0.000 1.386 73 K CA -0.331 56.035 56.287 0.132 0.000 0.780 73 K CB 0.749 33.395 32.500 0.244 0.000 1.790 73 K HN 0.075 nan 8.250 nan 0.000 0.369 74 I N 2.863 123.524 120.570 0.151 0.000 7.754 74 I HA -0.250 3.920 4.170 0.000 0.000 0.126 74 I C -0.910 175.339 176.117 0.219 0.000 1.845 74 I CA 0.089 61.442 61.300 0.089 0.000 2.038 74 I CB -1.060 36.962 38.000 0.036 0.000 3.707 74 I HN 0.292 nan 8.210 nan 0.000 0.169 75 F N 5.653 125.608 119.950 0.009 0.000 2.640 75 F HA 0.962 5.489 4.527 0.000 0.000 0.324 75 F C -1.006 174.795 175.800 0.003 0.000 1.077 75 F CA -1.377 56.625 58.000 0.004 0.000 0.965 75 F CB 1.739 40.743 39.000 0.006 0.000 1.351 75 F HN 0.016 nan 8.300 nan 0.000 0.487 76 V N 0.970 121.012 119.914 0.214 0.000 2.638 76 V HA 0.600 4.720 4.120 0.000 0.000 0.306 76 V C -1.951 174.156 176.094 0.021 0.000 1.052 76 V CA -0.099 62.223 62.300 0.038 0.000 0.885 76 V CB 1.658 33.483 31.823 0.003 0.000 0.999 76 V HN 1.060 nan 8.190 nan 0.000 0.424 77 D N 3.505 123.798 120.400 -0.178 0.000 2.547 77 D HA 0.541 5.181 4.640 0.000 0.000 0.231 77 D C -0.437 175.486 176.300 -0.628 0.000 1.099 77 D CA -0.490 53.341 54.000 -0.281 0.000 0.901 77 D CB 1.966 42.710 40.800 -0.094 0.000 1.478 77 D HN 0.678 nan 8.370 nan 0.000 0.471 78 E N 1.577 121.598 120.200 -0.298 0.000 2.849 78 E HA 0.561 4.911 4.350 0.000 0.000 0.257 78 E C 0.674 177.267 176.600 -0.013 0.000 1.306 78 E CA -0.142 56.170 56.400 -0.147 0.000 1.058 78 E CB -0.308 29.360 29.700 -0.053 0.000 1.249 78 E HN 0.851 nan 8.360 nan 0.000 0.638 79 G N -0.030 108.807 108.800 0.062 0.000 2.796 79 G HA2 -0.179 3.781 3.960 0.000 0.000 0.571 79 G HA3 -0.179 3.781 3.960 0.000 0.000 0.571 79 G C -1.925 173.054 174.900 0.132 0.000 1.370 79 G CA -0.237 44.920 45.100 0.095 0.000 0.856 79 G HN 0.511 nan 8.290 nan 0.000 0.538 80 P HA 0.121 nan 4.420 nan 0.000 0.205 80 P C 0.848 178.174 177.300 0.044 0.000 1.193 80 P CA 2.032 65.166 63.100 0.058 0.000 0.929 80 P CB -0.100 31.624 31.700 0.039 0.000 0.772 81 S N -2.215 113.505 115.700 0.033 0.000 2.605 81 S HA 0.635 5.105 4.470 0.000 0.000 0.279 81 S C -1.028 173.583 174.600 0.017 0.000 1.166 81 S CA -0.738 57.476 58.200 0.024 0.000 0.975 81 S CB 1.125 64.336 63.200 0.018 0.000 1.111 81 S HN 0.019 nan 8.310 nan 0.000 0.465 82 M N 3.196 122.807 119.600 0.018 0.000 2.326 82 M HA 0.646 5.126 4.480 0.000 0.000 0.292 82 M C -2.010 174.298 176.300 0.013 0.000 1.081 82 M CA -0.537 54.770 55.300 0.012 0.000 0.919 82 M CB 1.631 34.240 32.600 0.015 0.000 1.634 82 M HN 0.674 nan 8.290 nan 0.000 0.451 83 K N 3.026 123.431 120.400 0.007 0.000 2.385 83 K HA 0.865 5.185 4.320 0.000 0.000 0.248 83 K C -0.869 175.734 176.600 0.005 0.000 0.955 83 K CA -0.919 55.373 56.287 0.007 0.000 0.816 83 K CB 2.498 35.001 32.500 0.006 0.000 1.250 83 K HN 0.661 nan 8.250 nan 0.000 0.434 84 R N 0.458 120.962 120.500 0.007 0.000 2.870 84 R HA 0.547 4.887 4.340 0.000 0.000 0.262 84 R C -1.333 174.970 176.300 0.006 0.000 1.112 84 R CA -0.820 55.283 56.100 0.006 0.000 0.976 84 R CB 0.936 31.241 30.300 0.007 0.000 1.261 84 R HN 0.755 nan 8.270 nan 0.000 0.453 85 I N -1.123 119.450 120.570 0.005 0.000 2.828 85 I HA 0.654 4.824 4.170 0.000 0.000 0.302 85 I C -1.325 174.795 176.117 0.005 0.000 1.101 85 I CA -0.968 60.334 61.300 0.004 0.000 1.031 85 I CB 1.941 39.943 38.000 0.003 0.000 1.231 85 I HN 0.716 nan 8.210 nan 0.000 0.427 86 M N 7.206 126.808 119.600 0.005 0.000 2.134 86 M HA 0.390 4.870 4.480 0.000 0.000 0.249 86 M C -2.562 173.741 176.300 0.004 0.000 0.955 86 M CA -1.064 54.239 55.300 0.005 0.000 1.037 86 M CB 2.154 34.757 32.600 0.005 0.000 2.110 86 M HN 0.395 nan 8.290 nan 0.000 0.449 87 P HA 0.056 nan 4.420 nan 0.000 0.232 87 P C 0.410 177.712 177.300 0.003 0.000 1.738 87 P CA 0.060 63.162 63.100 0.003 0.000 0.948 87 P CB -0.059 31.643 31.700 0.003 0.000 1.943 88 R N 2.700 123.202 120.500 0.003 0.000 2.133 88 R HA -0.199 4.141 4.340 0.000 0.000 0.245 88 R C 1.637 177.939 176.300 0.002 0.000 1.137 88 R CA 2.694 58.795 56.100 0.003 0.000 0.947 88 R CB -0.994 29.308 30.300 0.003 0.000 0.865 88 R HN 0.301 nan 8.270 nan 0.000 0.437 89 A N -0.421 122.401 122.820 0.002 0.000 2.456 89 A HA 0.196 4.516 4.320 0.000 0.000 0.237 89 A C -0.205 177.381 177.584 0.002 0.000 1.217 89 A CA 0.282 52.320 52.037 0.002 0.000 0.962 89 A CB 0.207 19.209 19.000 0.002 0.000 1.079 89 A HN 0.372 nan 8.150 nan 0.000 0.536 90 K N -0.423 119.979 120.400 0.002 0.000 3.003 90 K HA -0.215 4.105 4.320 0.000 0.000 0.257 90 K C 0.392 176.993 176.600 0.002 0.000 0.958 90 K CA 1.451 57.739 56.287 0.002 0.000 0.707 90 K CB -2.796 29.705 32.500 0.002 0.000 1.279 90 K HN 1.502 nan 8.250 nan 0.000 0.479 91 G N -1.028 107.774 108.800 0.002 0.000 4.726 91 G HA2 0.074 4.035 3.960 0.000 0.000 0.222 91 G HA3 0.074 4.035 3.960 0.000 0.000 0.222 91 G C 0.508 175.410 174.900 0.002 0.000 0.744 91 G CA -0.128 44.973 45.100 0.002 0.000 1.166 91 G HN 0.209 nan 8.290 nan 0.000 0.755 92 R N -0.419 120.082 120.500 0.002 0.000 4.494 92 R HA 0.591 4.931 4.340 0.000 0.000 0.124 92 R C 2.272 178.573 176.300 0.003 0.000 1.588 92 R CA 0.817 56.918 56.100 0.002 0.000 1.083 92 R CB -0.828 29.473 30.300 0.002 0.000 1.313 92 R HN 0.245 nan 8.270 nan 0.000 0.426 93 A N 1.485 124.306 122.820 0.003 0.000 1.839 93 A HA -0.087 4.233 4.320 0.000 0.000 0.213 93 A C 0.321 177.907 177.584 0.004 0.000 1.274 93 A CA 2.000 54.039 52.037 0.003 0.000 0.608 93 A CB -0.672 18.329 19.000 0.003 0.000 0.920 93 A HN 0.549 nan 8.150 nan 0.000 0.465 94 D N -1.751 118.651 120.400 0.004 0.000 2.808 94 D HA -0.172 4.468 4.640 0.000 0.000 0.195 94 D C 0.072 176.374 176.300 0.004 0.000 1.057 94 D CA 1.851 55.853 54.000 0.004 0.000 1.026 94 D CB -0.740 40.062 40.800 0.003 0.000 1.115 94 D HN 0.712 nan 8.370 nan 0.000 0.421 95 R N 0.619 121.122 120.500 0.005 0.000 2.487 95 R HA 0.515 4.855 4.340 0.000 0.000 0.288 95 R C -0.006 176.298 176.300 0.006 0.000 1.394 95 R CA -0.511 55.593 56.100 0.005 0.000 1.155 95 R CB 1.748 32.051 30.300 0.005 0.000 1.156 95 R HN 0.197 nan 8.270 nan 0.000 0.553 96 I N 3.336 123.910 120.570 0.007 0.000 2.474 96 I HA 0.173 4.343 4.170 0.000 0.000 0.287 96 I C -0.481 175.642 176.117 0.010 0.000 1.048 96 I CA -0.761 60.544 61.300 0.009 0.000 1.383 96 I CB 0.657 38.663 38.000 0.009 0.000 1.412 96 I HN 0.465 nan 8.210 nan 0.000 0.531 97 L N 8.079 129.309 121.223 0.011 0.000 2.379 97 L HA 0.461 4.801 4.340 0.000 0.000 0.269 97 L C -0.909 175.972 176.870 0.018 0.000 1.084 97 L CA 0.007 54.855 54.840 0.014 0.000 0.802 97 L CB 0.979 43.045 42.059 0.011 0.000 1.175 97 L HN 0.573 nan 8.230 nan 0.000 0.448 98 K N 2.879 123.293 120.400 0.023 0.000 2.701 98 K HA 0.379 4.699 4.320 0.000 0.000 0.212 98 K C 0.239 176.861 176.600 0.036 0.000 1.035 98 K CA -0.285 56.022 56.287 0.033 0.000 1.048 98 K CB 0.853 33.379 32.500 0.044 0.000 1.234 98 K HN 0.361 nan 8.250 nan 0.000 0.540 99 R N 0.846 121.362 120.500 0.027 0.000 2.377 99 R HA -0.005 4.335 4.340 0.000 0.000 0.207 99 R C -0.172 176.145 176.300 0.028 0.000 1.075 99 R CA 0.411 56.525 56.100 0.022 0.000 1.035 99 R CB -0.750 29.555 30.300 0.009 0.000 0.857 99 R HN 0.769 nan 8.270 nan 0.000 0.475 100 T N -0.580 114.004 114.554 0.050 0.000 0.541 100 T HA -0.211 4.140 4.350 0.000 0.000 0.774 100 T C -0.434 174.274 174.700 0.015 0.000 0.992 100 T CA 0.870 63.010 62.100 0.066 0.000 4.077 100 T CB -0.164 68.774 68.868 0.116 0.000 2.303 100 T HN 0.311 nan 8.240 nan 0.000 0.398 101 S N 1.041 116.754 115.700 0.021 0.000 2.566 101 S HA 0.590 5.060 4.470 0.000 0.000 0.273 101 S C -1.329 173.304 174.600 0.056 0.000 1.157 101 S CA -0.829 57.352 58.200 -0.032 0.000 0.938 101 S CB 1.361 64.541 63.200 -0.033 0.000 1.087 101 S HN 1.050 nan 8.310 nan 0.000 0.474 102 H N -0.232 118.845 119.070 0.011 0.000 2.759 102 H HA 0.697 5.253 4.556 0.000 0.000 0.354 102 H C -1.307 174.000 175.328 -0.035 0.000 1.074 102 H CA -0.947 55.103 56.048 0.003 0.000 1.226 102 H CB 0.422 30.190 29.762 0.011 0.000 1.648 102 H HN 0.458 nan 8.280 nan 0.000 0.529 103 I N 3.825 124.449 120.570 0.089 0.000 2.361 103 I HA 0.139 4.309 4.170 0.000 0.000 0.282 103 I C -0.059 176.001 176.117 -0.096 0.000 1.075 103 I CA -0.584 60.698 61.300 -0.031 0.000 1.205 103 I CB 1.110 39.084 38.000 -0.044 0.000 1.406 103 I HN 0.731 nan 8.210 nan 0.000 0.481 104 T N 5.096 119.506 114.554 -0.241 0.000 2.833 104 T HA -0.047 4.303 4.350 0.000 0.000 0.254 104 T C 1.329 175.748 174.700 -0.470 0.000 0.972 104 T CA 0.154 61.946 62.100 -0.513 0.000 1.246 104 T CB 0.570 68.734 68.868 -1.173 0.000 0.949 104 T HN 0.496 nan 8.240 nan 0.000 0.567 105 V N 5.057 124.842 119.914 -0.216 0.000 2.379 105 V HA -0.069 4.051 4.120 0.000 0.000 0.245 105 V C 1.017 177.068 176.094 -0.071 0.000 1.044 105 V CA 0.919 63.152 62.300 -0.113 0.000 1.036 105 V CB -0.285 31.502 31.823 -0.060 0.000 0.664 105 V HN 0.755 nan 8.190 nan 0.000 0.453 106 V N 0.601 120.474 119.914 -0.068 0.000 5.406 106 V HA -0.236 3.884 4.120 0.000 0.000 0.332 106 V C 1.332 177.442 176.094 0.027 0.000 0.696 106 V CA 0.894 63.196 62.300 0.003 0.000 1.250 106 V CB -1.636 30.235 31.823 0.079 0.000 1.476 106 V HN 0.401 nan 8.190 nan 0.000 0.451 107 V N 2.893 122.817 119.914 0.016 0.000 2.251 107 V HA -0.062 4.058 4.120 0.000 0.000 0.237 107 V C 1.619 177.726 176.094 0.022 0.000 1.040 107 V CA 1.860 64.169 62.300 0.015 0.000 1.005 107 V CB -0.093 31.735 31.823 0.008 0.000 0.645 107 V HN 1.171 nan 8.190 nan 0.000 0.458 108 S N 0.020 115.733 115.700 0.022 0.000 2.687 108 S HA -0.250 4.221 4.470 0.000 0.000 0.635 108 S C -0.179 174.430 174.600 0.015 0.000 3.241 108 S CA 1.343 59.555 58.200 0.020 0.000 3.447 108 S CB -0.537 62.678 63.200 0.025 0.000 0.333 108 S HN 1.047 nan 8.310 nan 0.000 1.796 109 D N -0.714 119.693 120.400 0.013 0.000 2.497 109 D HA 0.657 5.297 4.640 0.000 0.000 0.243 109 D C 0.180 176.486 176.300 0.009 0.000 1.039 109 D CA -0.922 53.083 54.000 0.009 0.000 1.052 109 D CB 0.614 41.418 40.800 0.007 0.000 1.344 109 D HN 0.654 nan 8.370 nan 0.000 0.553 110 R N 0.000 120.504 120.500 0.006 0.000 2.786 110 R HA 0.000 4.340 4.340 0.000 0.000 0.208 110 R CA 0.000 56.103 56.100 0.005 0.000 0.921 110 R CB 0.000 30.302 30.300 0.004 0.000 0.687 110 R HN 0.000 nan 8.270 nan 0.000 0.535