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 1vt2_1_S 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 0.000 176.309 176.300 0.015 0.000 1.140 1 M CA 0.000 55.307 55.300 0.012 0.000 0.988 1 M CB 0.000 32.606 32.600 0.011 0.000 1.302 2 E N -0.127 120.083 120.200 0.016 0.000 3.529 2 E HA 0.211 4.561 4.350 -0.000 0.000 0.268 2 E C -0.915 175.695 176.600 0.016 0.000 1.217 2 E CA 0.955 57.367 56.400 0.019 0.000 1.787 2 E CB 0.175 29.889 29.700 0.023 0.000 2.123 2 E HN 0.788 nan 8.360 nan 0.000 0.855 3 T N 1.863 116.426 114.554 0.014 0.000 2.702 3 T HA -0.146 4.204 4.350 -0.000 0.000 0.487 3 T C -0.289 174.413 174.700 0.003 0.000 0.797 3 T CA 0.862 62.968 62.100 0.010 0.000 2.578 3 T CB -1.610 67.265 68.868 0.012 0.000 1.695 3 T HN 0.319 nan 8.240 nan 0.000 0.564 4 I N -0.023 120.547 120.570 -0.001 0.000 2.433 4 I HA 0.926 5.096 4.170 -0.000 0.000 0.292 4 I C 0.026 176.127 176.117 -0.026 0.000 1.001 4 I CA -0.748 60.544 61.300 -0.014 0.000 1.119 4 I CB 1.789 39.784 38.000 -0.008 0.000 1.289 4 I HN 0.555 nan 8.210 nan 0.000 0.438 5 A N 5.758 128.555 122.820 -0.038 0.000 2.452 5 A HA 1.019 5.339 4.320 -0.000 0.000 0.285 5 A C -0.473 177.078 177.584 -0.055 0.000 1.209 5 A CA -0.372 51.639 52.037 -0.042 0.000 0.940 5 A CB 1.013 19.991 19.000 -0.038 0.000 1.440 5 A HN 0.999 nan 8.150 nan 0.000 0.480 6 K N -1.152 119.223 120.400 -0.041 0.000 2.772 6 K HA 0.404 4.724 4.320 -0.000 0.000 0.292 6 K C -1.831 174.793 176.600 0.040 0.000 1.049 6 K CA -0.805 55.469 56.287 -0.020 0.000 0.846 6 K CB 0.747 33.220 32.500 -0.045 0.000 1.514 6 K HN 0.734 nan 8.250 nan 0.000 0.373 7 H N 1.084 120.145 119.070 -0.015 0.000 2.529 7 H HA 0.581 5.138 4.556 -0.000 0.000 0.348 7 H C -1.238 174.159 175.328 0.115 0.000 1.079 7 H CA -0.633 55.431 56.048 0.027 0.000 1.198 7 H CB 1.449 31.226 29.762 0.024 0.000 1.521 7 H HN 0.651 nan 8.280 nan 0.000 0.514 8 R N 2.278 123.142 120.500 0.608 0.000 2.807 8 R HA 0.287 4.627 4.340 -0.000 0.000 0.276 8 R C -0.435 176.291 176.300 0.709 0.000 0.979 8 R CA -0.914 55.582 56.100 0.661 0.000 0.928 8 R CB 1.340 31.699 30.300 0.099 0.000 1.191 8 R HN 0.798 nan 8.270 nan 0.000 0.471 9 H N -1.032 118.305 119.070 0.445 0.000 3.109 9 H HA -0.150 4.406 4.556 -0.000 0.000 0.245 9 H C -0.487 174.879 175.328 0.063 0.000 1.187 9 H CA 0.133 56.298 56.048 0.195 0.000 1.136 9 H CB -1.665 28.220 29.762 0.205 0.000 1.243 9 H HN 0.779 nan 8.280 nan 0.000 0.328 10 A N 1.326 124.122 122.820 -0.040 0.000 2.573 10 A HA 0.147 4.467 4.320 -0.000 0.000 0.250 10 A C 0.871 178.348 177.584 -0.179 0.000 1.049 10 A CA 0.169 51.973 52.037 -0.388 0.000 0.767 10 A CB 0.185 18.883 19.000 -0.503 0.000 0.965 10 A HN 0.292 nan 8.150 nan 0.000 0.514 11 R N 2.692 123.126 120.500 -0.110 0.000 4.138 11 R HA 0.314 4.654 4.340 -0.000 0.000 0.206 11 R C 0.076 176.333 176.300 -0.071 0.000 1.667 11 R CA 0.319 56.385 56.100 -0.057 0.000 1.481 11 R CB -0.611 29.687 30.300 -0.003 0.000 1.388 11 R HN 0.760 nan 8.270 nan 0.000 0.776 12 S N -0.894 114.749 115.700 -0.095 0.000 3.813 12 S HA 0.464 4.934 4.470 -0.000 0.000 0.309 12 S C -1.168 173.384 174.600 -0.081 0.000 1.136 12 S CA -0.195 57.959 58.200 -0.078 0.000 1.190 12 S CB 0.884 64.035 63.200 -0.082 0.000 1.582 12 S HN 0.425 nan 8.310 nan 0.000 0.647 13 S N 0.113 115.770 115.700 -0.071 0.000 2.599 13 S HA 0.803 5.273 4.470 -0.000 0.000 0.287 13 S C 0.721 175.286 174.600 -0.058 0.000 1.105 13 S CA 0.008 58.169 58.200 -0.064 0.000 0.899 13 S CB 1.205 64.378 63.200 -0.044 0.000 1.100 13 S HN 1.195 nan 8.310 nan 0.000 0.482 14 A N 0.787 123.577 122.820 -0.051 0.000 1.930 14 A HA -0.072 4.248 4.320 -0.000 0.000 0.217 14 A C 2.124 179.698 177.584 -0.015 0.000 1.175 14 A CA 1.714 53.732 52.037 -0.031 0.000 0.627 14 A CB -1.045 17.944 19.000 -0.019 0.000 0.815 14 A HN 0.934 nan 8.150 nan 0.000 0.443 15 Q N -0.422 119.369 119.800 -0.016 0.000 2.167 15 Q HA -0.152 4.188 4.340 -0.000 0.000 0.202 15 Q C 1.866 177.861 176.000 -0.009 0.000 0.970 15 Q CA 1.656 57.454 55.803 -0.008 0.000 0.855 15 Q CB -0.051 28.681 28.738 -0.009 0.000 0.911 15 Q HN 0.675 nan 8.270 nan 0.000 0.438 16 K N -0.703 119.687 120.400 -0.017 0.000 2.044 16 K HA -0.043 4.277 4.320 -0.000 0.000 0.204 16 K C 2.041 178.631 176.600 -0.017 0.000 1.049 16 K CA 1.148 57.424 56.287 -0.017 0.000 0.945 16 K CB 0.129 32.615 32.500 -0.023 0.000 0.724 16 K HN 0.011 nan 8.250 nan 0.000 0.440 17 V N 1.281 121.180 119.914 -0.025 0.000 2.261 17 V HA -0.258 3.862 4.120 -0.000 0.000 0.246 17 V C 2.258 178.347 176.094 -0.008 0.000 1.047 17 V CA 1.727 64.013 62.300 -0.024 0.000 1.015 17 V CB -0.467 31.333 31.823 -0.039 0.000 0.642 17 V HN 0.280 nan 8.190 nan 0.000 0.446 18 R N -0.750 119.750 120.500 -0.000 0.000 2.174 18 R HA -0.255 4.085 4.340 -0.000 0.000 0.253 18 R C 2.113 178.421 176.300 0.013 0.000 1.165 18 R CA 1.772 57.881 56.100 0.014 0.000 0.984 18 R CB -0.372 29.938 30.300 0.017 0.000 0.873 18 R HN 0.357 nan 8.270 nan 0.000 0.456 19 L N -0.772 120.454 121.223 0.006 0.000 2.027 19 L HA -0.114 4.226 4.340 -0.000 0.000 0.206 19 L C 2.135 179.009 176.870 0.008 0.000 1.074 19 L CA 1.460 56.304 54.840 0.006 0.000 0.745 19 L CB -0.567 41.493 42.059 0.002 0.000 0.898 19 L HN 0.054 nan 8.230 nan 0.000 0.433 20 V N -0.998 118.918 119.914 0.004 0.000 3.541 20 V HA 0.067 4.187 4.120 -0.000 0.000 0.267 20 V C 2.182 178.280 176.094 0.006 0.000 1.213 20 V CA 0.906 63.209 62.300 0.005 0.000 1.149 20 V CB 0.056 31.879 31.823 -0.000 0.000 0.822 20 V HN 0.425 nan 8.190 nan 0.000 0.462 21 A N 0.185 123.010 122.820 0.008 0.000 1.840 21 A HA -0.148 4.172 4.320 -0.000 0.000 0.214 21 A C 1.721 179.318 177.584 0.021 0.000 1.198 21 A CA 1.760 53.805 52.037 0.013 0.000 0.608 21 A CB -0.685 18.326 19.000 0.018 0.000 0.839 21 A HN 0.547 nan 8.150 nan 0.000 0.443 22 D N -0.090 120.325 120.400 0.025 0.000 2.384 22 D HA -0.074 4.566 4.640 -0.000 0.000 0.222 22 D C 1.520 177.833 176.300 0.022 0.000 0.976 22 D CA 0.251 54.267 54.000 0.027 0.000 0.915 22 D CB -0.169 40.647 40.800 0.025 0.000 0.896 22 D HN 0.410 nan 8.370 nan 0.000 0.523 23 L N 0.320 121.554 121.223 0.018 0.000 2.131 23 L HA 0.013 4.353 4.340 -0.000 0.000 0.206 23 L C 1.775 178.656 176.870 0.018 0.000 1.087 23 L CA 1.017 55.867 54.840 0.017 0.000 0.767 23 L CB 0.076 42.144 42.059 0.015 0.000 0.917 23 L HN 0.129 nan 8.230 nan 0.000 0.441 24 I N -4.028 116.552 120.570 0.017 0.000 4.187 24 I HA 0.120 4.290 4.170 -0.000 0.000 0.326 24 I C 1.294 177.422 176.117 0.019 0.000 1.302 24 I CA -0.462 60.847 61.300 0.016 0.000 1.196 24 I CB -0.100 37.906 38.000 0.011 0.000 1.095 24 I HN -0.013 nan 8.210 nan 0.000 0.411 25 R N 2.349 122.863 120.500 0.023 0.000 2.566 25 R HA 0.150 4.490 4.340 -0.000 0.000 0.273 25 R C 1.224 177.540 176.300 0.027 0.000 0.981 25 R CA 1.812 57.929 56.100 0.030 0.000 1.091 25 R CB 0.159 30.483 30.300 0.040 0.000 0.924 25 R HN 0.631 nan 8.270 nan 0.000 0.411 26 G N 3.382 112.198 108.800 0.028 0.000 3.909 26 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.218 26 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.218 26 G C -0.291 174.621 174.900 0.020 0.000 1.404 26 G CA 0.248 45.362 45.100 0.024 0.000 0.905 26 G HN 0.583 nan 8.290 nan 0.000 0.589 27 K N 2.372 122.783 120.400 0.019 0.000 2.518 27 K HA 0.148 4.468 4.320 -0.000 0.000 0.276 27 K C 1.601 178.211 176.600 0.016 0.000 0.974 27 K CA 0.448 56.745 56.287 0.017 0.000 0.986 27 K CB 0.479 32.990 32.500 0.018 0.000 0.901 27 K HN 0.658 nan 8.250 nan 0.000 0.497 28 K N 0.395 120.804 120.400 0.015 0.000 2.551 28 K HA -0.205 4.115 4.320 -0.000 0.000 0.222 28 K C 1.368 177.976 176.600 0.013 0.000 0.687 28 K CA 1.392 57.687 56.287 0.014 0.000 0.875 28 K CB -0.177 32.331 32.500 0.014 0.000 0.332 28 K HN 0.342 nan 8.250 nan 0.000 1.022 29 V N -1.736 118.185 119.914 0.012 0.000 3.093 29 V HA -0.070 4.050 4.120 -0.000 0.000 0.251 29 V C 1.416 177.516 176.094 0.011 0.000 1.719 29 V CA 0.495 62.801 62.300 0.010 0.000 1.026 29 V CB 0.927 32.755 31.823 0.008 0.000 0.926 29 V HN 0.464 nan 8.190 nan 0.000 0.396 30 S N -0.110 115.598 115.700 0.013 0.000 2.414 30 S HA -0.114 4.356 4.470 -0.000 0.000 0.227 30 S C 1.686 176.299 174.600 0.022 0.000 1.022 30 S CA 1.087 59.296 58.200 0.016 0.000 0.958 30 S CB -0.006 63.203 63.200 0.016 0.000 0.797 30 S HN 0.447 nan 8.310 nan 0.000 0.493 31 Q N 1.143 120.956 119.800 0.023 0.000 2.084 31 Q HA 0.249 4.589 4.340 -0.000 0.000 0.194 31 Q C 1.079 177.096 176.000 0.028 0.000 0.969 31 Q CA 0.523 56.343 55.803 0.029 0.000 0.829 31 Q CB -0.443 28.310 28.738 0.026 0.000 0.904 31 Q HN 0.476 nan 8.270 nan 0.000 0.464 32 A N 1.332 124.164 122.820 0.020 0.000 2.752 32 A HA 0.221 4.541 4.320 -0.000 0.000 0.292 32 A C 0.486 178.076 177.584 0.010 0.000 1.597 32 A CA 0.532 52.578 52.037 0.016 0.000 1.241 32 A CB -0.683 18.325 19.000 0.013 0.000 1.061 32 A HN 0.439 nan 8.150 nan 0.000 0.576 33 L N 0.376 121.604 121.223 0.009 0.000 1.246 33 L HA -0.059 4.281 4.340 -0.000 0.000 0.049 33 L C 0.668 177.536 176.870 -0.004 0.000 1.542 33 L CA 0.783 55.620 54.840 -0.004 0.000 1.111 33 L CB -0.434 41.624 42.059 -0.001 0.000 2.220 33 L HN 0.412 nan 8.230 nan 0.000 0.434 34 D N 1.510 121.929 120.400 0.031 0.000 2.392 34 D HA 0.178 4.818 4.640 -0.000 0.000 0.228 34 D C 1.478 177.860 176.300 0.137 0.000 1.003 34 D CA 1.336 55.389 54.000 0.088 0.000 0.917 34 D CB 0.050 40.916 40.800 0.111 0.000 0.890 34 D HN 0.643 nan 8.370 nan 0.000 0.532 35 I N -3.661 116.954 120.570 0.075 0.000 3.974 35 I HA 0.103 4.273 4.170 -0.000 0.000 0.334 35 I C 0.772 176.916 176.117 0.044 0.000 1.437 35 I CA -0.179 61.171 61.300 0.083 0.000 1.113 35 I CB 0.395 38.429 38.000 0.057 0.000 1.063 35 I HN -0.217 nan 8.210 nan 0.000 0.400 36 L N 0.390 121.609 121.223 -0.007 0.000 2.515 36 L HA 0.173 4.513 4.340 -0.000 0.000 0.202 36 L C 2.322 179.104 176.870 -0.146 0.000 1.056 36 L CA 1.198 56.008 54.840 -0.051 0.000 0.847 36 L CB -1.233 40.797 42.059 -0.049 0.000 1.131 36 L HN 0.168 nan 8.230 nan 0.000 0.484 37 T N 0.110 114.488 114.554 -0.294 0.000 2.848 37 T HA -0.212 4.138 4.350 -0.000 0.000 0.269 37 T C 0.192 174.390 174.700 -0.836 0.000 1.081 37 T CA 1.463 63.178 62.100 -0.640 0.000 1.125 37 T CB -0.437 67.835 68.868 -0.995 0.000 0.848 37 T HN 0.185 nan 8.240 nan 0.000 0.503 38 Y N 0.468 120.770 120.300 0.003 0.000 2.705 38 Y HA 0.442 4.992 4.550 -0.000 0.000 0.355 38 Y C 0.764 176.665 175.900 0.002 0.000 1.039 38 Y CA -0.907 57.194 58.100 0.003 0.000 1.233 38 Y CB 1.122 39.584 38.460 0.002 0.000 1.103 38 Y HN -0.048 nan 8.280 nan 0.000 0.624 39 T N -0.018 114.582 114.554 0.076 0.000 3.025 39 T HA 0.151 4.501 4.350 -0.000 0.000 0.142 39 T C 0.425 175.147 174.700 0.037 0.000 0.865 39 T CA 0.567 62.695 62.100 0.047 0.000 0.837 39 T CB 0.455 69.332 68.868 0.014 0.000 1.934 39 T HN 0.581 nan 8.240 nan 0.000 0.331 40 N N -1.487 117.223 118.700 0.017 0.000 2.478 40 N HA -0.044 4.696 4.740 -0.000 0.000 0.291 40 N C -0.631 174.881 175.510 0.003 0.000 1.278 40 N CA -0.184 52.874 53.050 0.014 0.000 2.393 40 N CB -0.203 38.294 38.487 0.017 0.000 1.989 40 N HN 0.011 nan 8.380 nan 0.000 1.177 41 K N 1.809 122.209 120.400 0.001 0.000 2.485 41 K HA 0.001 4.321 4.320 -0.000 0.000 0.277 41 K C 0.835 177.430 176.600 -0.008 0.000 0.990 41 K CA 0.096 56.380 56.287 -0.004 0.000 0.994 41 K CB 0.757 33.253 32.500 -0.005 0.000 0.906 41 K HN 0.386 nan 8.250 nan 0.000 0.488 42 K N 2.125 122.519 120.400 -0.009 0.000 2.218 42 K HA -0.230 4.090 4.320 -0.000 0.000 0.205 42 K C 1.627 178.219 176.600 -0.013 0.000 1.046 42 K CA 1.571 57.852 56.287 -0.011 0.000 0.933 42 K CB 0.032 32.524 32.500 -0.012 0.000 0.728 42 K HN 0.619 nan 8.250 nan 0.000 0.454 43 A N 1.127 123.938 122.820 -0.016 0.000 1.908 43 A HA -0.166 4.154 4.320 -0.000 0.000 0.218 43 A C 2.332 179.908 177.584 -0.014 0.000 1.181 43 A CA 1.910 53.936 52.037 -0.018 0.000 0.627 43 A CB -0.885 18.104 19.000 -0.018 0.000 0.818 43 A HN 0.488 nan 8.150 nan 0.000 0.445 44 A N -0.353 122.459 122.820 -0.015 0.000 1.915 44 A HA -0.147 4.173 4.320 -0.000 0.000 0.220 44 A C 1.675 179.245 177.584 -0.024 0.000 1.198 44 A CA 2.440 54.464 52.037 -0.021 0.000 0.647 44 A CB -1.195 17.788 19.000 -0.027 0.000 0.825 44 A HN 1.167 nan 8.150 nan 0.000 0.456 45 V N -3.180 116.723 119.914 -0.019 0.000 2.933 45 V HA 0.387 4.507 4.120 -0.000 0.000 0.374 45 V C 1.000 177.099 176.094 0.009 0.000 1.321 45 V CA -0.104 62.188 62.300 -0.013 0.000 1.290 45 V CB 0.213 32.023 31.823 -0.021 0.000 1.346 45 V HN 0.397 nan 8.190 nan 0.000 0.560 46 L N 1.282 122.514 121.223 0.016 0.000 2.586 46 L HA 0.289 4.629 4.340 -0.000 0.000 0.204 46 L C 2.224 179.139 176.870 0.075 0.000 1.053 46 L CA 2.342 57.212 54.840 0.049 0.000 0.856 46 L CB 0.814 42.878 42.059 0.008 0.000 1.192 46 L HN 0.348 nan 8.230 nan 0.000 0.484 47 V N -2.338 117.593 119.914 0.030 0.000 2.992 47 V HA 0.006 4.126 4.120 -0.000 0.000 0.250 47 V C 2.359 178.461 176.094 0.013 0.000 1.090 47 V CA 1.280 63.596 62.300 0.027 0.000 1.101 47 V CB -0.629 31.194 31.823 -0.001 0.000 0.743 47 V HN 0.380 nan 8.190 nan 0.000 0.468 48 K N 1.192 121.592 120.400 0.001 0.000 2.097 48 K HA -0.234 4.086 4.320 -0.000 0.000 0.206 48 K C 2.300 178.895 176.600 -0.007 0.000 1.049 48 K CA 1.971 58.252 56.287 -0.010 0.000 0.933 48 K CB -0.223 32.263 32.500 -0.024 0.000 0.717 48 K HN 0.596 nan 8.250 nan 0.000 0.442 49 K N 0.346 120.748 120.400 0.004 0.000 2.209 49 K HA -0.097 4.223 4.320 -0.000 0.000 0.204 49 K C 1.641 178.238 176.600 -0.005 0.000 1.048 49 K CA 1.017 57.304 56.287 -0.000 0.000 0.940 49 K CB 0.199 32.707 32.500 0.012 0.000 0.729 49 K HN -0.001 nan 8.250 nan 0.000 0.451 50 V N 1.163 121.083 119.914 0.010 0.000 2.256 50 V HA -0.205 3.915 4.120 -0.000 0.000 0.240 50 V C 2.192 178.278 176.094 -0.014 0.000 1.036 50 V CA 1.346 63.645 62.300 -0.001 0.000 1.008 50 V CB -0.513 31.323 31.823 0.021 0.000 0.648 50 V HN 0.315 nan 8.190 nan 0.000 0.453 51 L N 0.425 121.641 121.223 -0.012 0.000 1.990 51 L HA -0.237 4.103 4.340 -0.000 0.000 0.213 51 L C 2.396 179.258 176.870 -0.014 0.000 1.072 51 L CA 2.132 56.963 54.840 -0.015 0.000 0.755 51 L CB -0.757 41.294 42.059 -0.013 0.000 0.889 51 L HN 0.374 nan 8.230 nan 0.000 0.432 52 E N -1.525 118.667 120.200 -0.014 0.000 2.331 52 E HA -0.204 4.146 4.350 -0.000 0.000 0.199 52 E C 2.142 178.733 176.600 -0.016 0.000 1.008 52 E CA 0.994 57.385 56.400 -0.014 0.000 0.843 52 E CB -0.019 29.670 29.700 -0.018 0.000 0.761 52 E HN 0.559 nan 8.360 nan 0.000 0.507 53 S N -0.531 115.157 115.700 -0.020 0.000 2.456 53 S HA 0.071 4.541 4.470 -0.000 0.000 0.224 53 S C 1.948 176.534 174.600 -0.022 0.000 1.035 53 S CA 0.641 58.826 58.200 -0.026 0.000 0.940 53 S CB 0.157 63.335 63.200 -0.037 0.000 0.799 53 S HN 0.307 nan 8.310 nan 0.000 0.508 54 A N 1.652 124.460 122.820 -0.019 0.000 1.877 54 A HA -0.014 4.306 4.320 -0.000 0.000 0.216 54 A C 1.918 179.499 177.584 -0.005 0.000 1.186 54 A CA 1.556 53.584 52.037 -0.015 0.000 0.620 54 A CB -0.907 18.083 19.000 -0.017 0.000 0.822 54 A HN 0.521 nan 8.150 nan 0.000 0.443 55 I N 0.194 120.762 120.570 -0.004 0.000 2.229 55 I HA -0.355 3.815 4.170 -0.000 0.000 0.250 55 I C 2.803 178.925 176.117 0.010 0.000 1.096 55 I CA 1.563 62.865 61.300 0.003 0.000 1.358 55 I CB -0.418 37.583 38.000 0.001 0.000 1.047 55 I HN 0.357 nan 8.210 nan 0.000 0.422 56 A N -0.026 122.797 122.820 0.005 0.000 1.872 56 A HA -0.191 4.129 4.320 -0.000 0.000 0.214 56 A C 2.022 179.625 177.584 0.031 0.000 1.187 56 A CA 1.886 53.932 52.037 0.014 0.000 0.614 56 A CB -1.061 17.934 19.000 -0.008 0.000 0.826 56 A HN 0.564 nan 8.150 nan 0.000 0.442 57 N N 0.071 118.779 118.700 0.013 0.000 2.585 57 N HA 0.056 4.796 4.740 -0.000 0.000 0.188 57 N C 1.323 176.859 175.510 0.043 0.000 1.102 57 N CA 0.708 53.773 53.050 0.025 0.000 0.920 57 N CB -0.059 38.430 38.487 0.003 0.000 0.963 57 N HN 0.543 nan 8.380 nan 0.000 0.447 58 A N 0.353 123.195 122.820 0.036 0.000 2.035 58 A HA 0.091 4.411 4.320 -0.000 0.000 0.208 58 A C 1.947 179.552 177.584 0.035 0.000 1.206 58 A CA 0.183 52.238 52.037 0.030 0.000 0.773 58 A CB 0.268 19.279 19.000 0.018 0.000 0.878 58 A HN 0.022 nan 8.150 nan 0.000 0.469 59 E N -0.176 120.051 120.200 0.045 0.000 2.028 59 E HA -0.156 4.194 4.350 -0.000 0.000 0.190 59 E C 1.860 178.494 176.600 0.057 0.000 0.984 59 E CA 1.263 57.689 56.400 0.043 0.000 0.800 59 E CB -0.568 29.159 29.700 0.045 0.000 0.758 59 E HN 0.772 nan 8.360 nan 0.000 0.448 60 H N 1.244 120.310 119.070 -0.007 0.000 2.284 60 H HA -0.020 4.536 4.556 -0.000 0.000 0.304 60 H C 0.835 176.159 175.328 -0.007 0.000 1.069 60 H CA 1.112 57.155 56.048 -0.008 0.000 1.327 60 H CB 0.281 30.037 29.762 -0.010 0.000 1.387 60 H HN 0.002 nan 8.280 nan 0.000 0.498 61 N N 1.608 120.409 118.700 0.168 0.000 2.254 61 N HA -0.064 4.676 4.740 -0.000 0.000 0.272 61 N C -0.107 175.407 175.510 0.007 0.000 1.295 61 N CA 0.339 53.437 53.050 0.079 0.000 0.934 61 N CB -0.348 38.205 38.487 0.110 0.000 1.033 61 N HN 0.383 nan 8.380 nan 0.000 0.467 62 D N -0.439 119.968 120.400 0.012 0.000 2.455 62 D HA 0.366 5.006 4.640 -0.000 0.000 0.241 62 D C 0.415 176.718 176.300 0.005 0.000 1.138 62 D CA 0.105 54.106 54.000 0.001 0.000 0.877 62 D CB 0.106 40.910 40.800 0.005 0.000 1.187 62 D HN 0.660 nan 8.370 nan 0.000 0.451 63 G N -0.033 108.767 108.800 -0.001 0.000 3.393 63 G HA2 0.428 4.388 3.960 -0.000 0.000 0.676 63 G HA3 0.428 4.388 3.960 -0.000 0.000 0.676 63 G C -0.201 174.699 174.900 0.000 0.000 1.224 63 G CA -0.223 44.878 45.100 0.002 0.000 1.109 63 G HN 0.741 nan 8.290 nan 0.000 0.519 64 A N 2.322 125.142 122.820 -0.001 0.000 3.037 64 A HA 0.686 5.006 4.320 -0.000 0.000 0.177 64 A C 0.841 178.426 177.584 0.002 0.000 2.075 64 A CA 0.338 52.374 52.037 -0.002 0.000 0.991 64 A CB -0.152 18.846 19.000 -0.003 0.000 1.893 64 A HN 0.843 nan 8.150 nan 0.000 0.828 65 D N 1.379 121.780 120.400 0.002 0.000 2.793 65 D HA -0.082 4.558 4.640 -0.000 0.000 0.230 65 D C 1.636 177.939 176.300 0.006 0.000 1.139 65 D CA 0.556 54.559 54.000 0.004 0.000 0.838 65 D CB 0.225 41.027 40.800 0.004 0.000 1.149 65 D HN 0.437 nan 8.370 nan 0.000 0.526 66 I N 0.197 120.771 120.570 0.007 0.000 2.423 66 I HA -0.243 3.927 4.170 -0.000 0.000 0.254 66 I C 1.007 177.128 176.117 0.008 0.000 1.151 66 I CA 1.107 62.411 61.300 0.008 0.000 1.421 66 I CB -0.506 37.499 38.000 0.008 0.000 1.079 66 I HN 0.029 nan 8.210 nan 0.000 0.431 67 D N 2.286 122.691 120.400 0.007 0.000 2.311 67 D HA -0.187 4.453 4.640 -0.000 0.000 0.204 67 D C 0.428 176.733 176.300 0.008 0.000 1.000 67 D CA 1.799 55.804 54.000 0.008 0.000 0.910 67 D CB -0.298 40.506 40.800 0.007 0.000 0.900 67 D HN 0.740 nan 8.370 nan 0.000 0.463 68 D N -0.365 120.040 120.400 0.008 0.000 2.613 68 D HA 0.160 4.800 4.640 -0.000 0.000 0.312 68 D C -0.508 175.797 176.300 0.009 0.000 1.202 68 D CA -0.453 53.552 54.000 0.008 0.000 0.825 68 D CB -0.169 40.635 40.800 0.007 0.000 1.113 68 D HN -0.074 nan 8.370 nan 0.000 0.502 69 L N 1.074 122.303 121.223 0.010 0.000 2.556 69 L HA 0.268 4.608 4.340 -0.000 0.000 0.243 69 L C -0.111 176.766 176.870 0.011 0.000 1.331 69 L CA -0.623 54.223 54.840 0.010 0.000 0.927 69 L CB 0.916 42.981 42.059 0.009 0.000 1.219 69 L HN -0.059 nan 8.230 nan 0.000 0.490 70 K N 0.591 120.999 120.400 0.013 0.000 2.405 70 K HA 0.016 4.336 4.320 -0.000 0.000 0.276 70 K C 0.407 177.016 176.600 0.016 0.000 1.099 70 K CA 0.153 56.449 56.287 0.014 0.000 1.120 70 K CB 0.461 32.970 32.500 0.015 0.000 0.877 70 K HN 0.160 nan 8.250 nan 0.000 0.472 71 V N 5.967 125.890 119.914 0.015 0.000 2.357 71 V HA -0.118 4.002 4.120 -0.000 0.000 0.239 71 V C 1.242 177.350 176.094 0.024 0.000 1.168 71 V CA 0.737 63.046 62.300 0.015 0.000 1.262 71 V CB -1.293 30.537 31.823 0.010 0.000 1.314 71 V HN 1.019 nan 8.190 nan 0.000 0.486 72 T N 4.073 118.644 114.554 0.029 0.000 2.504 72 T HA -0.073 4.277 4.350 -0.000 0.000 0.243 72 T C 0.865 175.601 174.700 0.059 0.000 1.206 72 T CA 0.656 62.780 62.100 0.040 0.000 1.356 72 T CB -0.144 68.749 68.868 0.040 0.000 0.910 72 T HN 0.554 nan 8.240 nan 0.000 0.393 73 K N 2.123 122.571 120.400 0.080 0.000 2.298 73 K HA 0.550 4.870 4.320 -0.000 0.000 0.280 73 K C -0.436 176.225 176.600 0.101 0.000 1.032 73 K CA -0.233 56.140 56.287 0.144 0.000 0.958 73 K CB 1.077 33.711 32.500 0.223 0.000 0.978 73 K HN 0.626 nan 8.250 nan 0.000 0.472 74 I N 3.617 124.277 120.570 0.151 0.000 2.651 74 I HA 0.391 4.561 4.170 -0.000 0.000 0.287 74 I C -1.957 174.239 176.117 0.132 0.000 1.244 74 I CA -0.832 60.477 61.300 0.015 0.000 1.061 74 I CB 0.866 38.869 38.000 0.004 0.000 1.286 74 I HN 0.621 nan 8.210 nan 0.000 0.434 75 F N 6.400 126.363 119.950 0.021 0.000 2.635 75 F HA 0.701 5.228 4.527 -0.000 0.000 0.314 75 F C -1.618 174.199 175.800 0.029 0.000 1.119 75 F CA -1.113 56.900 58.000 0.021 0.000 1.000 75 F CB 0.891 39.903 39.000 0.020 0.000 1.278 75 F HN 0.255 nan 8.300 nan 0.000 0.446 76 V N 1.568 121.583 119.914 0.169 0.000 2.630 76 V HA 0.771 4.891 4.120 -0.000 0.000 0.305 76 V C -1.268 174.927 176.094 0.168 0.000 1.046 76 V CA 0.000 62.361 62.300 0.101 0.000 0.934 76 V CB 1.887 33.731 31.823 0.036 0.000 1.003 76 V HN 0.942 nan 8.190 nan 0.000 0.451 77 D N 2.701 123.195 120.400 0.158 0.000 2.477 77 D HA 0.465 5.105 4.640 -0.000 0.000 0.234 77 D C -1.017 175.320 176.300 0.062 0.000 1.048 77 D CA -0.610 53.481 54.000 0.151 0.000 0.959 77 D CB 1.552 42.487 40.800 0.225 0.000 1.408 77 D HN 0.733 nan 8.370 nan 0.000 0.496 78 E N 0.151 120.372 120.200 0.035 0.000 2.354 78 E HA 0.481 4.831 4.350 -0.000 0.000 0.269 78 E C 0.089 176.633 176.600 -0.094 0.000 1.036 78 E CA -0.427 55.949 56.400 -0.039 0.000 0.876 78 E CB 1.260 30.950 29.700 -0.016 0.000 1.009 78 E HN 0.472 nan 8.360 nan 0.000 0.416 79 G N 2.475 111.130 108.800 -0.242 0.000 3.008 79 G HA2 0.351 4.311 3.960 -0.000 0.000 0.181 79 G HA3 0.351 4.311 3.960 -0.000 0.000 0.181 79 G C -2.353 172.456 174.900 -0.151 0.000 1.309 79 G CA -0.840 44.054 45.100 -0.344 0.000 1.009 79 G HN 0.407 nan 8.290 nan 0.000 0.584 80 P HA 0.247 nan 4.420 nan 0.000 0.273 80 P C -0.219 177.018 177.300 -0.105 0.000 1.428 80 P CA -0.080 62.959 63.100 -0.102 0.000 0.995 80 P CB 0.668 32.288 31.700 -0.133 0.000 1.286 81 S N 4.194 119.849 115.700 -0.074 0.000 2.596 81 S HA 0.066 4.536 4.470 -0.000 0.000 0.298 81 S C 0.729 175.296 174.600 -0.055 0.000 1.255 81 S CA 0.165 58.328 58.200 -0.062 0.000 1.083 81 S CB -0.269 62.906 63.200 -0.043 0.000 0.837 81 S HN 0.389 nan 8.310 nan 0.000 0.499 82 M N 5.016 124.583 119.600 -0.056 0.000 2.077 82 M HA 0.192 4.672 4.480 -0.000 0.000 0.348 82 M C -0.003 176.278 176.300 -0.031 0.000 1.252 82 M CA -0.705 54.568 55.300 -0.045 0.000 1.096 82 M CB 0.598 33.169 32.600 -0.048 0.000 1.568 82 M HN 0.323 nan 8.290 nan 0.000 0.456 83 K N 3.505 123.890 120.400 -0.025 0.000 2.451 83 K HA 0.298 4.618 4.320 -0.000 0.000 0.280 83 K C -0.250 176.341 176.600 -0.016 0.000 1.020 83 K CA 0.147 56.422 56.287 -0.018 0.000 1.008 83 K CB 0.739 33.230 32.500 -0.014 0.000 0.917 83 K HN 0.590 nan 8.250 nan 0.000 0.478 84 R N 0.952 121.444 120.500 -0.014 0.000 2.906 84 R HA 0.589 4.929 4.340 -0.000 0.000 0.258 84 R C -1.197 175.097 176.300 -0.009 0.000 1.156 84 R CA -0.738 55.355 56.100 -0.012 0.000 0.996 84 R CB 0.986 31.278 30.300 -0.013 0.000 1.259 84 R HN 0.583 nan 8.270 nan 0.000 0.462 85 I N -1.176 119.390 120.570 -0.008 0.000 2.656 85 I HA 0.528 4.698 4.170 -0.000 0.000 0.292 85 I C -1.178 174.935 176.117 -0.006 0.000 1.144 85 I CA -0.727 60.569 61.300 -0.007 0.000 1.038 85 I CB 2.119 40.115 38.000 -0.005 0.000 1.244 85 I HN 0.258 nan 8.210 nan 0.000 0.420 86 M N 6.420 126.017 119.600 -0.006 0.000 2.093 86 M HA 0.480 4.960 4.480 -0.000 0.000 0.297 86 M C -2.771 173.527 176.300 -0.004 0.000 0.938 86 M CA -2.266 53.031 55.300 -0.005 0.000 0.920 86 M CB 2.534 35.131 32.600 -0.006 0.000 1.517 86 M HN 0.414 nan 8.290 nan 0.000 0.427 87 P HA 0.269 nan 4.420 nan 0.000 0.271 87 P C -0.399 176.899 177.300 -0.003 0.000 1.380 87 P CA -0.162 62.936 63.100 -0.003 0.000 0.992 87 P CB 0.368 32.067 31.700 -0.003 0.000 1.230 88 R N 2.799 123.297 120.500 -0.003 0.000 2.652 88 R HA 0.545 4.885 4.340 -0.000 0.000 0.272 88 R C 0.595 176.893 176.300 -0.002 0.000 1.162 88 R CA -0.203 55.895 56.100 -0.003 0.000 1.199 88 R CB 0.028 30.326 30.300 -0.003 0.000 1.166 88 R HN 0.475 nan 8.270 nan 0.000 0.597 89 A N 0.926 123.744 122.820 -0.002 0.000 2.406 89 A HA 0.201 4.521 4.320 -0.000 0.000 0.243 89 A C -0.259 177.324 177.584 -0.002 0.000 1.082 89 A CA 0.177 52.212 52.037 -0.002 0.000 0.786 89 A CB 0.003 19.002 19.000 -0.002 0.000 1.029 89 A HN 0.793 nan 8.150 nan 0.000 0.495 90 K N -0.521 119.878 120.400 -0.002 0.000 3.274 90 K HA -0.217 4.103 4.320 -0.000 0.000 0.300 90 K C 0.820 177.419 176.600 -0.002 0.000 1.230 90 K CA 0.998 57.284 56.287 -0.002 0.000 0.884 90 K CB -2.048 30.451 32.500 -0.001 0.000 1.242 90 K HN 2.385 nan 8.250 nan 0.000 0.467 91 G N 0.549 109.348 108.800 -0.002 0.000 2.221 91 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.265 91 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.265 91 G C -0.133 174.765 174.900 -0.002 0.000 1.041 91 G CA 0.772 45.871 45.100 -0.002 0.000 0.807 91 G HN 0.363 nan 8.290 nan 0.000 0.502 92 R N -0.231 120.268 120.500 -0.002 0.000 2.486 92 R HA 0.731 5.071 4.340 -0.000 0.000 0.286 92 R C 0.294 176.592 176.300 -0.003 0.000 0.999 92 R CA 0.192 56.291 56.100 -0.002 0.000 0.993 92 R CB 1.489 31.788 30.300 -0.002 0.000 1.084 92 R HN 0.563 nan 8.270 nan 0.000 0.487 93 A N 2.398 125.216 122.820 -0.003 0.000 2.318 93 A HA 0.405 4.725 4.320 -0.000 0.000 0.317 93 A C -1.070 176.512 177.584 -0.004 0.000 1.159 93 A CA -0.801 51.234 52.037 -0.004 0.000 0.799 93 A CB 0.909 19.907 19.000 -0.004 0.000 1.194 93 A HN 0.641 nan 8.150 nan 0.000 0.479 94 D N 0.087 120.484 120.400 -0.005 0.000 2.466 94 D HA 0.508 5.148 4.640 -0.000 0.000 0.262 94 D C 1.204 177.500 176.300 -0.006 0.000 1.177 94 D CA -0.352 53.645 54.000 -0.005 0.000 1.035 94 D CB 0.770 41.567 40.800 -0.006 0.000 1.105 94 D HN 0.499 nan 8.370 nan 0.000 0.551 95 R N 0.094 120.590 120.500 -0.007 0.000 2.123 95 R HA 0.307 4.647 4.340 -0.000 0.000 0.209 95 R C 0.540 176.833 176.300 -0.011 0.000 1.078 95 R CA 0.086 56.181 56.100 -0.009 0.000 1.028 95 R CB -0.232 30.062 30.300 -0.009 0.000 0.939 95 R HN 0.573 nan 8.270 nan 0.000 0.463 96 I N 2.186 122.749 120.570 -0.011 0.000 7.063 96 I HA -0.225 3.945 4.170 -0.000 0.000 0.126 96 I C -1.243 174.864 176.117 -0.016 0.000 1.739 96 I CA -0.323 60.969 61.300 -0.013 0.000 2.259 96 I CB -0.107 37.886 38.000 -0.011 0.000 3.408 96 I HN 0.049 nan 8.210 nan 0.000 0.232 97 L N 5.233 126.445 121.223 -0.018 0.000 2.540 97 L HA 0.025 4.365 4.340 -0.000 0.000 0.276 97 L C 1.061 177.915 176.870 -0.027 0.000 1.212 97 L CA 0.988 55.815 54.840 -0.023 0.000 0.893 97 L CB 0.394 42.439 42.059 -0.023 0.000 1.138 97 L HN 0.419 nan 8.230 nan 0.000 0.491 98 K N 4.687 125.067 120.400 -0.033 0.000 2.655 98 K HA 0.275 4.595 4.320 -0.000 0.000 0.213 98 K C 0.064 176.632 176.600 -0.053 0.000 1.126 98 K CA -0.508 55.756 56.287 -0.039 0.000 1.076 98 K CB 0.617 33.096 32.500 -0.035 0.000 1.644 98 K HN 0.462 nan 8.250 nan 0.000 0.523 99 R N 0.500 120.967 120.500 -0.054 0.000 2.767 99 R HA -0.076 4.264 4.340 -0.000 0.000 0.264 99 R C 1.282 177.527 176.300 -0.093 0.000 0.987 99 R CA 0.874 56.932 56.100 -0.070 0.000 1.114 99 R CB 0.073 30.337 30.300 -0.059 0.000 0.976 99 R HN 0.515 nan 8.270 nan 0.000 0.437 100 T N -2.308 112.169 114.554 -0.130 0.000 2.628 100 T HA 0.655 5.005 4.350 -0.000 0.000 0.223 100 T C -0.465 174.118 174.700 -0.195 0.000 0.959 100 T CA -0.302 61.695 62.100 -0.172 0.000 1.113 100 T CB 1.080 69.808 68.868 -0.234 0.000 2.140 100 T HN 0.651 nan 8.240 nan 0.000 0.516 101 S N -0.275 115.252 115.700 -0.290 0.000 2.678 101 S HA 0.386 4.856 4.470 -0.000 0.000 0.290 101 S C -2.041 172.389 174.600 -0.284 0.000 1.047 101 S CA -1.028 57.020 58.200 -0.252 0.000 0.851 101 S CB 0.534 63.643 63.200 -0.153 0.000 1.058 101 S HN 0.894 nan 8.310 nan 0.000 0.451 102 H N 1.276 120.342 119.070 -0.006 0.000 2.786 102 H HA 0.450 5.006 4.556 0.000 0.000 0.284 102 H C -0.907 174.413 175.328 -0.012 0.000 1.104 102 H CA -0.841 55.219 56.048 0.020 0.000 1.339 102 H CB 0.590 30.386 29.762 0.057 0.000 1.427 102 H HN 0.497 nan 8.280 nan 0.000 0.497 103 I N 3.267 123.891 120.570 0.089 0.000 2.372 103 I HA -0.004 4.166 4.170 -0.000 0.000 0.298 103 I C 0.782 176.848 176.117 -0.085 0.000 1.137 103 I CA 0.291 61.585 61.300 -0.010 0.000 1.314 103 I CB -0.011 37.988 38.000 -0.001 0.000 1.444 103 I HN 0.300 nan 8.210 nan 0.000 0.541 104 T N 5.489 119.883 114.554 -0.267 0.000 2.856 104 T HA 0.630 4.980 4.350 -0.000 0.000 0.292 104 T C -0.035 174.346 174.700 -0.531 0.000 0.980 104 T CA -0.411 61.395 62.100 -0.489 0.000 1.091 104 T CB 1.199 69.505 68.868 -0.937 0.000 0.936 104 T HN 0.195 nan 8.240 nan 0.000 0.503 105 V N 3.215 122.934 119.914 -0.325 0.000 2.888 105 V HA 0.593 4.713 4.120 -0.000 0.000 0.309 105 V C -0.889 175.132 176.094 -0.121 0.000 1.114 105 V CA -0.766 61.411 62.300 -0.204 0.000 0.940 105 V CB 2.475 34.232 31.823 -0.110 0.000 1.021 105 V HN 0.690 nan 8.190 nan 0.000 0.426 106 V N 4.135 124.012 119.914 -0.062 0.000 2.567 106 V HA 0.484 4.604 4.120 -0.000 0.000 0.298 106 V C -0.769 175.329 176.094 0.007 0.000 1.047 106 V CA -0.613 61.682 62.300 -0.009 0.000 0.880 106 V CB 2.043 33.889 31.823 0.038 0.000 1.009 106 V HN 0.640 nan 8.190 nan 0.000 0.429 107 V N 4.988 124.905 119.914 0.005 0.000 2.325 107 V HA 0.645 4.765 4.120 -0.000 0.000 0.280 107 V C 0.248 176.350 176.094 0.013 0.000 1.016 107 V CA 0.319 62.625 62.300 0.010 0.000 0.818 107 V CB 1.633 33.458 31.823 0.004 0.000 1.019 107 V HN 0.951 nan 8.190 nan 0.000 0.434 108 S N 3.319 119.030 115.700 0.018 0.000 2.646 108 S HA 0.281 4.751 4.470 -0.000 0.000 0.273 108 S C 1.118 175.726 174.600 0.014 0.000 1.168 108 S CA 0.491 58.702 58.200 0.018 0.000 1.013 108 S CB 1.414 64.627 63.200 0.021 0.000 1.098 108 S HN 1.006 nan 8.310 nan 0.000 0.544 109 D N -0.177 120.231 120.400 0.013 0.000 2.162 109 D HA 0.083 4.723 4.640 -0.000 0.000 0.205 109 D C 1.104 177.411 176.300 0.011 0.000 0.964 109 D CA 0.507 54.514 54.000 0.011 0.000 0.847 109 D CB 0.122 40.928 40.800 0.010 0.000 0.988 109 D HN 0.316 nan 8.370 nan 0.000 0.480 110 R N 0.000 120.507 120.500 0.012 0.000 2.786 110 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 110 R CA 0.000 56.107 56.100 0.012 0.000 0.921 110 R CB 0.000 30.306 30.300 0.011 0.000 0.687 110 R HN 0.000 nan 8.270 nan 0.000 0.535