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 2hd3_1_K DATA FIRST_RESID 2 DATA SEQUENCE KLAVVTGQIV CTVRHHGLAH DKLLXVEXID PQGNPDGQCA VAIDNIGAGT DATA SEQUENCE GEWVLLVSGS SARQAHKSET SPVDLCVIGI VDEVVSGGQV IFHK 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 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.567 176.600 -0.055 0.000 0.988 2 K CA 0.000 56.263 56.287 -0.040 0.000 0.838 2 K CB 0.000 32.468 32.500 -0.053 0.000 1.064 3 L N 2.472 123.649 121.223 -0.078 0.000 2.312 3 L HA 0.888 5.228 4.340 0.000 0.000 0.281 3 L C -0.703 176.030 176.870 -0.228 0.000 1.070 3 L CA -0.267 54.503 54.840 -0.118 0.000 0.805 3 L CB 1.268 43.270 42.059 -0.095 0.000 1.174 3 L HN 0.865 nan 8.230 nan 0.000 0.434 4 A N 4.096 126.748 122.820 -0.279 0.000 2.587 4 A HA 0.643 4.963 4.320 0.000 0.000 0.293 4 A C -1.739 175.568 177.584 -0.462 0.000 1.087 4 A CA -0.450 51.377 52.037 -0.350 0.000 0.692 4 A CB 2.041 20.918 19.000 -0.206 0.000 1.291 4 A HN 0.436 nan 8.150 nan 0.000 0.407 5 V N 1.733 121.347 119.914 -0.500 0.000 2.459 5 V HA 0.536 4.656 4.120 0.000 0.000 0.295 5 V C -0.483 175.494 176.094 -0.195 0.000 1.029 5 V CA -0.506 61.522 62.300 -0.453 0.000 0.874 5 V CB 1.635 33.087 31.823 -0.619 0.000 0.985 5 V HN 0.825 nan 8.190 nan 0.000 0.438 6 V N 6.508 126.370 119.914 -0.086 0.000 2.421 6 V HA 0.166 4.287 4.120 0.000 0.000 0.271 6 V C 1.226 177.305 176.094 -0.024 0.000 1.031 6 V CA 0.790 63.066 62.300 -0.039 0.000 1.032 6 V CB 0.796 32.621 31.823 0.003 0.000 1.009 6 V HN 1.055 nan 8.190 nan 0.000 0.477 7 T N 1.282 115.814 114.554 -0.037 0.000 3.258 7 T HA 0.629 4.979 4.350 0.000 0.000 0.259 7 T C 0.518 175.209 174.700 -0.015 0.000 0.963 7 T CA 0.136 62.221 62.100 -0.025 0.000 0.919 7 T CB 0.066 68.910 68.868 -0.040 0.000 1.110 7 T HN 1.401 nan 8.240 nan 0.000 0.550 8 G N 1.072 109.867 108.800 -0.008 0.000 2.343 8 G HA2 0.302 4.262 3.960 0.000 0.000 0.562 8 G HA3 0.302 4.262 3.960 0.000 0.000 0.562 8 G C -1.754 173.141 174.900 -0.008 0.000 1.269 8 G CA -0.550 44.547 45.100 -0.005 0.000 1.011 8 G HN 0.790 nan 8.290 nan 0.000 0.498 9 Q N -1.361 118.435 119.800 -0.007 0.000 2.501 9 Q HA 0.817 5.157 4.340 0.000 0.000 0.288 9 Q C -1.050 174.942 176.000 -0.012 0.000 1.051 9 Q CA -1.152 54.646 55.803 -0.009 0.000 0.788 9 Q CB 2.574 31.311 28.738 -0.003 0.000 1.469 9 Q HN 0.694 nan 8.270 nan 0.000 0.416 10 I N 0.994 121.555 120.570 -0.015 0.000 2.530 10 I HA 0.501 4.671 4.170 0.000 0.000 0.297 10 I C -0.867 175.240 176.117 -0.017 0.000 1.011 10 I CA -1.430 59.859 61.300 -0.017 0.000 1.107 10 I CB 2.360 40.347 38.000 -0.021 0.000 1.285 10 I HN 0.386 nan 8.210 nan 0.000 0.436 11 V N 4.509 124.412 119.914 -0.019 0.000 2.378 11 V HA 0.280 4.400 4.120 0.000 0.000 0.288 11 V C -0.663 175.415 176.094 -0.028 0.000 1.016 11 V CA -0.411 61.875 62.300 -0.023 0.000 0.840 11 V CB 1.326 33.137 31.823 -0.020 0.000 0.994 11 V HN 0.811 nan 8.190 nan 0.000 0.431 12 C N 3.550 122.828 119.300 -0.036 0.000 2.647 12 C HA 0.245 4.705 4.460 0.000 0.000 0.273 12 C C 1.945 176.900 174.990 -0.060 0.000 1.088 12 C CA -0.119 58.874 59.018 -0.040 0.000 1.529 12 C CB 0.341 28.061 27.740 -0.034 0.000 1.810 12 C HN 1.001 nan 8.230 nan 0.000 0.422 13 T N 1.453 115.972 114.554 -0.058 0.000 2.759 13 T HA -0.089 4.261 4.350 0.000 0.000 0.269 13 T C 0.713 175.360 174.700 -0.088 0.000 1.042 13 T CA 1.760 63.815 62.100 -0.075 0.000 1.140 13 T CB 0.090 68.925 68.868 -0.055 0.000 0.864 13 T HN 0.454 nan 8.240 nan 0.000 0.455 14 V N 4.930 124.804 119.914 -0.067 0.000 2.311 14 V HA 0.539 4.659 4.120 0.000 0.000 0.275 14 V C 0.191 176.249 176.094 -0.061 0.000 1.022 14 V CA -0.843 61.415 62.300 -0.070 0.000 0.830 14 V CB 0.756 32.552 31.823 -0.044 0.000 1.012 14 V HN 0.477 nan 8.190 nan 0.000 0.452 15 R N 2.996 123.443 120.500 -0.088 0.000 2.885 15 R HA 0.482 4.822 4.340 0.000 0.000 0.260 15 R C -0.450 175.826 176.300 -0.039 0.000 1.107 15 R CA -0.868 55.209 56.100 -0.039 0.000 0.978 15 R CB 1.209 31.492 30.300 -0.028 0.000 1.227 15 R HN 0.643 nan 8.270 nan 0.000 0.473 16 H N 0.218 119.264 119.070 -0.041 0.000 2.852 16 H HA 0.011 4.567 4.556 0.000 0.000 0.362 16 H C 0.524 175.855 175.328 0.005 0.000 1.122 16 H CA 0.645 56.711 56.048 0.030 0.000 1.419 16 H CB 0.835 30.642 29.762 0.075 0.000 1.401 16 H HN 0.616 nan 8.280 nan 0.000 0.609 17 H N 2.391 121.197 119.070 -0.439 0.000 2.293 17 H HA -0.075 4.481 4.556 0.000 0.000 0.300 17 H C 2.202 177.459 175.328 -0.119 0.000 1.082 17 H CA 1.352 57.255 56.048 -0.242 0.000 1.308 17 H CB -0.432 29.167 29.762 -0.272 0.000 1.375 17 H HN 0.833 nan 8.280 nan 0.000 0.495 18 G N 0.284 109.071 108.800 -0.021 0.000 2.586 18 G HA2 -0.189 3.771 3.960 0.000 0.000 0.215 18 G HA3 -0.189 3.771 3.960 0.000 0.000 0.215 18 G C 1.406 176.447 174.900 0.236 0.000 1.128 18 G CA 0.361 45.549 45.100 0.147 0.000 0.774 18 G HN 0.273 nan 8.290 nan 0.000 0.543 19 L N -0.012 121.355 121.223 0.240 0.000 2.552 19 L HA 0.494 4.834 4.340 0.000 0.000 0.227 19 L C 1.851 178.875 176.870 0.256 0.000 1.146 19 L CA 0.979 55.972 54.840 0.255 0.000 0.858 19 L CB -0.383 41.772 42.059 0.160 0.000 0.969 19 L HN 0.531 nan 8.230 nan 0.000 0.451 20 A N -0.401 122.539 122.820 0.199 0.000 5.813 20 A HA -0.369 3.951 4.320 0.000 0.000 0.291 20 A C 0.920 178.695 177.584 0.318 0.000 1.970 20 A CA 1.475 53.645 52.037 0.222 0.000 0.717 20 A CB -1.317 17.765 19.000 0.138 0.000 1.222 20 A HN 0.547 nan 8.150 nan 0.000 0.377 21 H N 0.226 119.324 119.070 0.046 0.000 2.512 21 H HA 0.218 4.774 4.556 0.000 0.000 0.276 21 H C -0.746 174.610 175.328 0.047 0.000 1.126 21 H CA -0.286 55.782 56.048 0.033 0.000 1.060 21 H CB 0.064 29.835 29.762 0.016 0.000 1.646 21 H HN 0.570 nan 8.280 nan 0.000 0.571 22 D N 1.678 122.189 120.400 0.185 0.000 2.362 22 D HA 0.047 4.687 4.640 0.000 0.000 0.242 22 D C 0.614 176.959 176.300 0.075 0.000 1.132 22 D CA 0.041 54.126 54.000 0.141 0.000 0.907 22 D CB 1.201 42.128 40.800 0.211 0.000 1.195 22 D HN -0.019 nan 8.370 nan 0.000 0.429 23 K N 0.859 121.291 120.400 0.052 0.000 2.258 23 K HA 0.318 4.638 4.320 0.000 0.000 0.264 23 K C -0.154 176.448 176.600 0.003 0.000 1.007 23 K CA -0.279 56.022 56.287 0.023 0.000 0.941 23 K CB 0.543 33.056 32.500 0.022 0.000 0.966 23 K HN 0.359 nan 8.250 nan 0.000 0.480 24 L N 3.733 124.952 121.223 -0.008 0.000 2.305 24 L HA 0.373 4.713 4.340 0.000 0.000 0.284 24 L C -0.500 176.359 176.870 -0.020 0.000 1.013 24 L CA -0.817 54.010 54.840 -0.022 0.000 0.819 24 L CB 0.906 42.950 42.059 -0.025 0.000 1.227 24 L HN 0.254 nan 8.230 nan 0.000 0.417 31 D N 7.525 127.864 120.400 -0.103 0.000 2.364 31 D HA 0.043 4.683 4.640 0.000 0.000 0.236 31 D C -1.603 174.687 176.300 -0.016 0.000 1.221 31 D CA -1.376 52.596 54.000 -0.047 0.000 0.891 31 D CB 0.202 40.987 40.800 -0.025 0.000 1.190 31 D HN 0.316 nan 8.370 nan 0.000 0.449 32 P HA -0.160 nan 4.420 nan 0.000 0.231 32 P C 0.765 178.096 177.300 0.053 0.000 1.158 32 P CA 1.037 64.153 63.100 0.027 0.000 0.763 32 P CB 0.337 32.049 31.700 0.020 0.000 0.805 33 Q N -0.211 119.619 119.800 0.051 0.000 2.013 33 Q HA 0.123 4.463 4.340 0.000 0.000 0.195 33 Q C 1.848 177.923 176.000 0.125 0.000 0.974 33 Q CA 1.915 57.761 55.803 0.071 0.000 0.826 33 Q CB -0.699 28.071 28.738 0.054 0.000 0.895 33 Q HN 0.397 nan 8.270 nan 0.000 0.448 34 G N 0.772 109.659 108.800 0.145 0.000 3.136 34 G HA2 -0.070 3.890 3.960 0.000 0.000 0.221 34 G HA3 -0.070 3.890 3.960 0.000 0.000 0.221 34 G C -0.329 174.730 174.900 0.264 0.000 0.961 34 G CA -0.541 44.743 45.100 0.307 0.000 0.983 34 G HN 0.120 nan 8.290 nan 0.000 0.648 35 N N 0.820 119.574 118.700 0.089 0.000 2.453 35 N HA 0.557 5.297 4.740 0.000 0.000 0.290 35 N C -3.093 172.375 175.510 -0.069 0.000 1.250 35 N CA -1.461 51.613 53.050 0.041 0.000 0.815 35 N CB 2.392 40.904 38.487 0.041 0.000 1.381 35 N HN -0.012 nan 8.380 nan 0.000 0.510 36 P HA 0.045 nan 4.420 nan 0.000 0.269 36 P C 0.096 177.342 177.300 -0.089 0.000 1.252 36 P CA 0.165 63.192 63.100 -0.120 0.000 0.780 36 P CB 0.635 32.283 31.700 -0.087 0.000 0.829 37 D N 3.906 124.241 120.400 -0.109 0.000 2.351 37 D HA -0.100 4.540 4.640 0.000 0.000 0.216 37 D C 1.688 177.950 176.300 -0.063 0.000 0.968 37 D CA 2.051 56.005 54.000 -0.078 0.000 0.899 37 D CB -0.330 40.418 40.800 -0.086 0.000 0.907 37 D HN 0.631 nan 8.370 nan 0.000 0.514 38 G N -0.667 108.092 108.800 -0.069 0.000 2.258 38 G HA2 -0.271 3.689 3.960 0.000 0.000 0.233 38 G HA3 -0.271 3.689 3.960 0.000 0.000 0.233 38 G C 0.203 175.070 174.900 -0.056 0.000 1.006 38 G CA 0.110 45.177 45.100 -0.054 0.000 0.620 38 G HN 0.438 nan 8.290 nan 0.000 0.511 39 Q N 0.299 120.060 119.800 -0.064 0.000 2.304 39 Q HA 0.506 4.846 4.340 0.000 0.000 0.260 39 Q C -0.355 175.603 176.000 -0.070 0.000 0.965 39 Q CA 0.322 56.089 55.803 -0.061 0.000 0.898 39 Q CB 1.613 30.314 28.738 -0.061 0.000 1.196 39 Q HN 0.360 nan 8.270 nan 0.000 0.402 40 C N 1.595 120.860 119.300 -0.059 0.000 2.707 40 C HA 0.954 5.414 4.460 0.000 0.000 0.313 40 C C -0.233 174.725 174.990 -0.053 0.000 1.209 40 C CA -0.154 58.828 59.018 -0.061 0.000 1.635 40 C CB 1.627 29.335 27.740 -0.053 0.000 2.206 40 C HN 0.983 nan 8.230 nan 0.000 0.485 41 A N 1.705 124.492 122.820 -0.055 0.000 2.524 41 A HA 0.879 5.199 4.320 0.000 0.000 0.303 41 A C -1.874 175.680 177.584 -0.049 0.000 1.195 41 A CA -0.325 51.683 52.037 -0.049 0.000 0.651 41 A CB 0.651 19.621 19.000 -0.050 0.000 1.323 41 A HN 0.754 nan 8.150 nan 0.000 0.479 42 V N -0.173 119.713 119.914 -0.046 0.000 2.604 42 V HA 0.813 4.933 4.120 0.000 0.000 0.305 42 V C 0.122 176.185 176.094 -0.052 0.000 1.043 42 V CA 0.055 62.327 62.300 -0.046 0.000 0.888 42 V CB 1.255 33.054 31.823 -0.041 0.000 0.995 42 V HN 1.760 nan 8.190 nan 0.000 0.429 43 A N 3.888 126.676 122.820 -0.055 0.000 2.449 43 A HA 0.844 5.164 4.320 0.000 0.000 0.302 43 A C -1.032 176.507 177.584 -0.074 0.000 1.048 43 A CA -0.665 51.333 52.037 -0.065 0.000 0.708 43 A CB 1.404 20.369 19.000 -0.059 0.000 1.274 43 A HN 0.817 nan 8.150 nan 0.000 0.410 44 I N 1.161 121.663 120.570 -0.114 0.000 2.588 44 I HA 0.296 4.466 4.170 0.000 0.000 0.283 44 I C -0.387 175.675 176.117 -0.092 0.000 1.119 44 I CA 0.524 61.734 61.300 -0.149 0.000 1.419 44 I CB 0.731 38.514 38.000 -0.361 0.000 1.394 44 I HN 0.613 nan 8.210 nan 0.000 0.562 45 D N 5.604 125.980 120.400 -0.039 0.000 2.471 45 D HA 0.297 4.937 4.640 0.000 0.000 0.245 45 D C -0.197 176.130 176.300 0.045 0.000 1.116 45 D CA -0.442 53.560 54.000 0.004 0.000 0.853 45 D CB 0.643 41.447 40.800 0.006 0.000 1.123 45 D HN 0.553 nan 8.370 nan 0.000 0.540 46 N N 4.031 122.775 118.700 0.073 0.000 2.177 46 N HA 0.044 4.785 4.740 0.000 0.000 0.218 46 N C 1.103 176.655 175.510 0.070 0.000 1.182 46 N CA -0.083 53.029 53.050 0.103 0.000 0.882 46 N CB -0.039 38.556 38.487 0.181 0.000 1.052 46 N HN 0.621 nan 8.380 nan 0.000 0.519 47 I N -4.421 116.181 120.570 0.054 0.000 4.035 47 I HA 0.492 4.662 4.170 0.000 0.000 0.321 47 I C 0.706 176.846 176.117 0.038 0.000 1.289 47 I CA 0.202 61.528 61.300 0.044 0.000 1.236 47 I CB 0.315 38.340 38.000 0.040 0.000 1.076 47 I HN -0.010 nan 8.210 nan 0.000 0.418 48 G N 2.361 111.184 108.800 0.038 0.000 2.526 48 G HA2 0.032 3.992 3.960 0.000 0.000 0.225 48 G HA3 0.032 3.992 3.960 0.000 0.000 0.225 48 G C 0.016 174.938 174.900 0.035 0.000 1.120 48 G CA -0.200 44.921 45.100 0.035 0.000 0.904 48 G HN 0.816 nan 8.290 nan 0.000 0.498 49 A N -0.047 122.794 122.820 0.035 0.000 2.331 49 A HA 0.891 5.211 4.320 0.000 0.000 0.283 49 A C 0.993 178.600 177.584 0.038 0.000 1.142 49 A CA 0.538 52.599 52.037 0.040 0.000 0.812 49 A CB 1.039 20.061 19.000 0.036 0.000 1.074 49 A HN 1.838 nan 8.150 nan 0.000 0.497 50 G N 0.134 108.963 108.800 0.048 0.000 2.461 50 G HA2 0.496 4.456 3.960 0.000 0.000 0.329 50 G HA3 0.496 4.456 3.960 0.000 0.000 0.329 50 G C 0.223 175.154 174.900 0.052 0.000 1.170 50 G CA 0.065 45.192 45.100 0.045 0.000 0.935 50 G HN 0.902 nan 8.290 nan 0.000 0.492 51 T N -1.325 113.255 114.554 0.043 0.000 2.932 51 T HA 0.398 4.748 4.350 0.000 0.000 0.312 51 T C 1.713 176.455 174.700 0.071 0.000 1.071 51 T CA 1.789 63.916 62.100 0.045 0.000 1.128 51 T CB 0.175 69.062 68.868 0.032 0.000 0.984 51 T HN 2.128 nan 8.240 nan 0.000 0.549 52 G N 3.299 112.149 108.800 0.084 0.000 2.284 52 G HA2 -0.212 3.748 3.960 0.000 0.000 0.247 52 G HA3 -0.212 3.748 3.960 0.000 0.000 0.247 52 G C 0.074 175.109 174.900 0.225 0.000 1.012 52 G CA 0.391 45.572 45.100 0.136 0.000 0.618 52 G HN 0.818 nan 8.290 nan 0.000 0.521 53 E N -0.349 119.967 120.200 0.193 0.000 2.373 53 E HA 0.368 4.718 4.350 0.000 0.000 0.263 53 E C -0.406 176.373 176.600 0.299 0.000 1.073 53 E CA -0.616 55.943 56.400 0.265 0.000 0.894 53 E CB 0.495 30.302 29.700 0.179 0.000 1.008 53 E HN 0.286 nan 8.360 nan 0.000 0.420 54 W N 2.430 123.669 121.300 -0.102 0.000 2.351 54 W HA 0.330 4.990 4.660 0.000 0.000 0.311 54 W C -0.203 176.248 176.519 -0.112 0.000 1.168 54 W CA -0.500 56.670 57.345 -0.292 0.000 1.200 54 W CB 0.647 29.573 29.460 -0.889 0.000 1.221 54 W HN 0.218 nan 8.180 nan 0.000 0.519 55 V N 1.857 121.803 119.914 0.054 0.000 3.158 55 V HA 0.731 4.852 4.120 0.000 0.000 0.311 55 V C -1.602 174.498 176.094 0.010 0.000 1.181 55 V CA -1.440 60.889 62.300 0.047 0.000 1.054 55 V CB 1.833 33.668 31.823 0.019 0.000 1.085 55 V HN 0.252 nan 8.190 nan 0.000 0.446 56 L N 1.673 122.908 121.223 0.020 0.000 2.313 56 L HA 0.726 5.066 4.340 0.000 0.000 0.283 56 L C -0.778 176.089 176.870 -0.006 0.000 1.013 56 L CA -0.317 54.527 54.840 0.007 0.000 0.816 56 L CB 1.099 43.175 42.059 0.029 0.000 1.236 56 L HN 0.745 nan 8.230 nan 0.000 0.419 57 L N 5.270 126.480 121.223 -0.023 0.000 2.334 57 L HA 0.717 5.057 4.340 0.000 0.000 0.273 57 L C -0.763 176.095 176.870 -0.019 0.000 1.013 57 L CA -1.093 53.731 54.840 -0.026 0.000 0.816 57 L CB 2.030 44.062 42.059 -0.044 0.000 1.278 57 L HN 0.399 nan 8.230 nan 0.000 0.431 58 V N 1.850 121.755 119.914 -0.015 0.000 2.531 58 V HA 0.599 4.719 4.120 0.000 0.000 0.301 58 V C -0.041 176.044 176.094 -0.015 0.000 1.034 58 V CA -0.103 62.191 62.300 -0.010 0.000 0.865 58 V CB 2.003 33.827 31.823 0.001 0.000 0.995 58 V HN 0.954 nan 8.190 nan 0.000 0.424 59 S N 5.089 120.780 115.700 -0.016 0.000 2.767 59 S HA 1.009 5.479 4.470 0.000 0.000 0.300 59 S C 0.517 175.110 174.600 -0.012 0.000 1.123 59 S CA 0.054 58.243 58.200 -0.018 0.000 0.992 59 S CB 1.408 64.595 63.200 -0.023 0.000 1.138 59 S HN 2.513 nan 8.310 nan 0.000 0.550 60 G N 1.064 109.856 108.800 -0.013 0.000 2.593 60 G HA2 -0.265 3.695 3.960 0.000 0.000 0.237 60 G HA3 -0.265 3.695 3.960 0.000 0.000 0.237 60 G C 0.885 175.784 174.900 -0.002 0.000 1.312 60 G CA 0.933 46.029 45.100 -0.008 0.000 0.896 60 G HN 1.973 nan 8.290 nan 0.000 0.574 61 S N -0.849 114.852 115.700 0.002 0.000 2.359 61 S HA -0.141 4.329 4.470 0.000 0.000 0.224 61 S C 2.445 177.054 174.600 0.015 0.000 1.035 61 S CA 2.567 60.772 58.200 0.009 0.000 1.018 61 S CB -0.788 62.417 63.200 0.009 0.000 0.876 61 S HN 1.631 nan 8.310 nan 0.000 0.448 62 S N 2.511 118.218 115.700 0.012 0.000 2.413 62 S HA -0.136 4.334 4.470 0.000 0.000 0.237 62 S C 2.198 176.811 174.600 0.022 0.000 1.044 62 S CA 1.270 59.479 58.200 0.016 0.000 1.024 62 S CB -0.968 62.239 63.200 0.011 0.000 0.829 62 S HN 0.847 nan 8.310 nan 0.000 0.475 63 A N 1.979 124.809 122.820 0.016 0.000 1.873 63 A HA -0.102 4.218 4.320 0.000 0.000 0.215 63 A C 2.169 179.781 177.584 0.047 0.000 1.186 63 A CA 1.075 53.122 52.037 0.017 0.000 0.616 63 A CB -0.423 18.573 19.000 -0.007 0.000 0.823 63 A HN 0.436 nan 8.150 nan 0.000 0.442 64 R N -0.519 120.010 120.500 0.049 0.000 2.097 64 R HA -0.165 4.175 4.340 0.000 0.000 0.236 64 R C 2.313 178.674 176.300 0.102 0.000 1.135 64 R CA 1.597 57.747 56.100 0.084 0.000 0.934 64 R CB -0.610 29.726 30.300 0.059 0.000 0.846 64 R HN 0.559 nan 8.270 nan 0.000 0.431 65 Q N 0.346 120.184 119.800 0.064 0.000 2.181 65 Q HA -0.073 4.267 4.340 0.000 0.000 0.205 65 Q C 2.001 178.039 176.000 0.063 0.000 0.980 65 Q CA 1.516 57.350 55.803 0.053 0.000 0.862 65 Q CB -0.282 28.476 28.738 0.034 0.000 0.905 65 Q HN 0.376 nan 8.270 nan 0.000 0.429 66 A N -0.018 122.845 122.820 0.072 0.000 2.248 66 A HA -0.161 4.159 4.320 0.000 0.000 0.210 66 A C 1.680 179.343 177.584 0.132 0.000 1.174 66 A CA 1.102 53.184 52.037 0.075 0.000 0.750 66 A CB -0.506 18.526 19.000 0.055 0.000 0.780 66 A HN 0.471 nan 8.150 nan 0.000 0.478 67 H N -1.915 117.165 119.070 0.017 0.000 2.367 67 H HA 0.213 4.769 4.556 0.000 0.000 0.304 67 H C 1.442 176.784 175.328 0.023 0.000 1.023 67 H CA 1.047 57.108 56.048 0.022 0.000 1.342 67 H CB 0.408 30.186 29.762 0.026 0.000 1.486 67 H HN 0.398 nan 8.280 nan 0.000 0.596 68 K N -0.848 119.529 120.400 -0.039 0.000 3.118 68 K HA 0.113 4.433 4.320 0.000 0.000 0.239 68 K C -0.242 176.344 176.600 -0.023 0.000 2.173 68 K CA 0.540 56.762 56.287 -0.108 0.000 1.423 68 K CB 1.316 33.679 32.500 -0.227 0.000 2.463 68 K HN 0.290 nan 8.250 nan 0.000 0.515 69 S N -0.538 115.166 115.700 0.007 0.000 2.714 69 S HA 0.206 4.677 4.470 0.000 0.000 0.280 69 S C -0.077 174.550 174.600 0.046 0.000 1.200 69 S CA -0.687 57.527 58.200 0.023 0.000 0.900 69 S CB 0.939 64.144 63.200 0.009 0.000 1.235 69 S HN 0.058 nan 8.310 nan 0.000 0.512 70 E N 1.504 121.727 120.200 0.038 0.000 2.331 70 E HA -0.074 4.276 4.350 0.000 0.000 0.199 70 E C 1.806 178.444 176.600 0.063 0.000 1.008 70 E CA 1.699 58.126 56.400 0.044 0.000 0.843 70 E CB -0.733 28.986 29.700 0.031 0.000 0.761 70 E HN 0.816 nan 8.360 nan 0.000 0.507 71 T N -2.200 112.392 114.554 0.063 0.000 3.227 71 T HA 0.067 4.418 4.350 0.000 0.000 0.257 71 T C 0.773 175.557 174.700 0.141 0.000 1.162 71 T CA -0.064 62.088 62.100 0.087 0.000 1.051 71 T CB 0.048 68.947 68.868 0.051 0.000 0.953 71 T HN -0.221 nan 8.240 nan 0.000 0.535 72 S N 3.927 119.714 115.700 0.145 0.000 2.438 72 S HA 0.430 4.900 4.470 0.000 0.000 0.316 72 S C -2.400 172.290 174.600 0.150 0.000 1.084 72 S CA -1.211 57.118 58.200 0.215 0.000 1.107 72 S CB 1.664 65.055 63.200 0.318 0.000 0.981 72 S HN 0.287 nan 8.310 nan 0.000 0.466 73 P HA 0.156 nan 4.420 nan 0.000 0.214 73 P C -0.447 176.850 177.300 -0.004 0.000 1.807 73 P CA -0.146 62.961 63.100 0.011 0.000 0.921 73 P CB -0.338 31.278 31.700 -0.140 0.000 1.835 74 V N -1.199 118.721 119.914 0.010 0.000 2.680 74 V HA 0.525 4.645 4.120 0.000 0.000 0.309 74 V C 0.512 176.590 176.094 -0.028 0.000 1.052 74 V CA -0.719 61.560 62.300 -0.035 0.000 0.908 74 V CB 2.436 34.197 31.823 -0.104 0.000 1.001 74 V HN 0.094 nan 8.190 nan 0.000 0.431 75 D N 2.922 123.298 120.400 -0.039 0.000 2.469 75 D HA 0.226 4.866 4.640 0.000 0.000 0.213 75 D C 0.112 176.391 176.300 -0.035 0.000 1.135 75 D CA 0.060 54.042 54.000 -0.030 0.000 0.834 75 D CB 1.440 42.222 40.800 -0.029 0.000 1.009 75 D HN 0.491 nan 8.370 nan 0.000 0.507 76 L N 0.580 121.773 121.223 -0.049 0.000 2.436 76 L HA 0.497 4.837 4.340 0.000 0.000 0.268 76 L C -1.907 174.924 176.870 -0.065 0.000 0.974 76 L CA -0.656 54.154 54.840 -0.050 0.000 0.826 76 L CB 2.613 44.640 42.059 -0.052 0.000 1.291 76 L HN 0.119 nan 8.230 nan 0.000 0.406 77 C N 4.126 123.397 119.300 -0.049 0.000 2.931 77 C HA 0.425 4.885 4.460 0.000 0.000 0.370 77 C C -0.657 174.318 174.990 -0.025 0.000 1.071 77 C CA -0.612 58.376 59.018 -0.051 0.000 1.266 77 C CB 1.569 29.284 27.740 -0.043 0.000 1.691 77 C HN 0.633 nan 8.230 nan 0.000 0.511 78 V N 8.046 127.948 119.914 -0.020 0.000 2.470 78 V HA 0.469 4.590 4.120 0.000 0.000 0.276 78 V C 0.452 176.554 176.094 0.014 0.000 1.040 78 V CA 0.325 62.622 62.300 -0.004 0.000 1.008 78 V CB 0.865 32.687 31.823 -0.002 0.000 0.990 78 V HN 0.821 nan 8.190 nan 0.000 0.477 79 I N 4.767 125.348 120.570 0.018 0.000 3.877 79 I HA 0.866 5.036 4.170 0.000 0.000 0.332 79 I C 0.533 176.668 176.117 0.031 0.000 1.525 79 I CA 0.003 61.319 61.300 0.027 0.000 1.146 79 I CB 0.053 38.068 38.000 0.025 0.000 1.137 79 I HN 0.822 nan 8.210 nan 0.000 0.424 80 G N 0.735 109.555 108.800 0.034 0.000 2.384 80 G HA2 0.439 4.400 3.960 0.000 0.000 0.300 80 G HA3 0.439 4.400 3.960 0.000 0.000 0.300 80 G C -1.557 173.376 174.900 0.055 0.000 1.582 80 G CA -0.815 44.310 45.100 0.042 0.000 0.875 80 G HN 0.008 nan 8.290 nan 0.000 0.628 81 I N 0.875 121.482 120.570 0.062 0.000 2.428 81 I HA 0.444 4.614 4.170 0.000 0.000 0.296 81 I C 0.445 176.628 176.117 0.110 0.000 0.985 81 I CA -0.925 60.427 61.300 0.087 0.000 1.260 81 I CB 1.521 39.565 38.000 0.074 0.000 1.389 81 I HN 0.204 nan 8.210 nan 0.000 0.484 82 V N 5.916 125.939 119.914 0.182 0.000 2.383 82 V HA 0.179 4.300 4.120 0.000 0.000 0.275 82 V C 0.955 177.185 176.094 0.226 0.000 1.036 82 V CA -0.378 62.067 62.300 0.241 0.000 0.889 82 V CB 1.271 33.313 31.823 0.364 0.000 0.985 82 V HN 0.680 nan 8.190 nan 0.000 0.459 83 D N 3.481 123.913 120.400 0.053 0.000 2.120 83 D HA 0.023 4.663 4.640 0.000 0.000 0.202 83 D C 0.647 176.718 176.300 -0.381 0.000 0.972 83 D CA 1.093 54.992 54.000 -0.169 0.000 0.837 83 D CB 0.674 41.387 40.800 -0.146 0.000 0.989 83 D HN 0.891 nan 8.370 nan 0.000 0.469 84 E N -1.190 118.929 120.200 -0.135 0.000 2.416 84 E HA 0.537 4.887 4.350 0.000 0.000 0.280 84 E C -1.569 175.106 176.600 0.124 0.000 1.055 84 E CA -0.907 55.418 56.400 -0.126 0.000 0.825 84 E CB 1.962 31.622 29.700 -0.068 0.000 1.312 84 E HN -0.248 nan 8.360 nan 0.000 0.452 85 V N 1.013 121.021 119.914 0.157 0.000 2.686 85 V HA 0.511 4.631 4.120 0.000 0.000 0.306 85 V C -1.080 175.086 176.094 0.119 0.000 1.065 85 V CA -0.802 61.609 62.300 0.185 0.000 0.894 85 V CB 1.939 33.938 31.823 0.294 0.000 1.004 85 V HN 0.613 nan 8.190 nan 0.000 0.424 86 V N 3.284 123.256 119.914 0.097 0.000 2.376 86 V HA 0.422 4.542 4.120 0.000 0.000 0.287 86 V C 0.572 176.707 176.094 0.069 0.000 1.015 86 V CA 0.143 62.485 62.300 0.070 0.000 0.834 86 V CB 1.412 33.265 31.823 0.049 0.000 1.001 86 V HN 0.959 nan 8.190 nan 0.000 0.428 87 S N 4.331 120.073 115.700 0.069 0.000 2.240 87 S HA 0.226 4.696 4.470 0.000 0.000 0.154 87 S C 1.218 175.845 174.600 0.044 0.000 1.332 87 S CA 0.724 58.961 58.200 0.062 0.000 2.219 87 S CB -0.108 63.132 63.200 0.066 0.000 0.433 87 S HN 0.999 nan 8.310 nan 0.000 0.355 88 G N -0.460 108.363 108.800 0.037 0.000 2.915 88 G HA2 0.458 4.418 3.960 0.000 0.000 0.298 88 G HA3 0.458 4.418 3.960 0.000 0.000 0.298 88 G C 0.744 175.658 174.900 0.023 0.000 0.837 88 G CA 0.051 45.167 45.100 0.028 0.000 1.752 88 G HN 1.418 nan 8.290 nan 0.000 0.526 89 G N 0.401 109.215 108.800 0.022 0.000 2.283 89 G HA2 -0.264 3.696 3.960 0.000 0.000 0.280 89 G HA3 -0.264 3.696 3.960 0.000 0.000 0.280 89 G C 0.197 175.106 174.900 0.014 0.000 1.029 89 G CA 0.781 45.891 45.100 0.016 0.000 0.840 89 G HN 0.978 nan 8.290 nan 0.000 0.505 90 Q N -0.509 119.304 119.800 0.021 0.000 2.263 90 Q HA 0.485 4.825 4.340 0.000 0.000 0.266 90 Q C -0.509 175.506 176.000 0.025 0.000 1.002 90 Q CA -0.857 54.956 55.803 0.018 0.000 0.790 90 Q CB 2.114 30.865 28.738 0.022 0.000 1.272 90 Q HN 0.217 nan 8.270 nan 0.000 0.435 91 V N 7.030 126.950 119.914 0.010 0.000 2.403 91 V HA 0.022 4.142 4.120 0.000 0.000 0.265 91 V C 1.328 177.431 176.094 0.015 0.000 1.034 91 V CA 0.461 62.767 62.300 0.009 0.000 1.036 91 V CB -0.243 31.565 31.823 -0.025 0.000 1.032 91 V HN 0.773 nan 8.190 nan 0.000 0.478 92 I N 1.963 122.564 120.570 0.051 0.000 3.226 92 I HA 0.383 4.553 4.170 0.000 0.000 0.277 92 I C 0.410 176.558 176.117 0.053 0.000 1.243 92 I CA 0.692 62.035 61.300 0.073 0.000 1.459 92 I CB 0.124 38.203 38.000 0.131 0.000 1.093 92 I HN 0.466 nan 8.210 nan 0.000 0.453 93 F N 1.796 121.624 119.950 -0.202 0.000 2.628 93 F HA 0.568 5.096 4.527 0.000 0.000 0.309 93 F C -1.471 174.185 175.800 -0.240 0.000 1.108 93 F CA -0.661 57.080 58.000 -0.431 0.000 0.971 93 F CB 1.507 39.871 39.000 -1.060 0.000 1.279 93 F HN -0.076 nan 8.300 nan 0.000 0.441 94 H N 5.360 123.541 119.070 -1.482 0.000 2.947 94 H HA 0.271 4.827 4.556 0.000 0.000 0.354 94 H C -1.012 173.607 175.328 -1.182 0.000 1.085 94 H CA -0.693 54.673 56.048 -1.137 0.000 1.253 94 H CB 2.308 31.758 29.762 -0.519 0.000 1.757 94 H HN 0.944 nan 8.280 nan 0.000 0.523 95 K N 0.000 119.669 120.400 -1.219 0.000 2.780 95 K HA 0.000 4.320 4.320 0.000 0.000 0.191 95 K CA 0.000 55.929 56.287 -0.597 0.000 0.838 95 K CB 0.000 32.263 32.500 -0.396 0.000 1.064 95 K HN 0.000 nan 8.250 nan 0.000 0.543