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 2r43_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWQRPL VTIKIGGQLK EALLDTGADD TVLEEMSLPG RWKPKMIGGV DATA SEQUENCE GGFIKVRQYD QILIEICGHK AIGTVLVGPT PVNIIGRNLL TQIGCTLNF 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.309 177.300 0.015 0.000 1.155 1 P CA 0.000 63.119 63.100 0.031 0.000 0.800 1 P CB 0.000 31.719 31.700 0.032 0.000 0.726 2 Q N 1.157 120.969 119.800 0.019 0.000 2.348 2 Q HA 0.626 4.974 4.340 0.013 0.000 0.265 2 Q C -1.146 174.867 176.000 0.022 0.000 0.998 2 Q CA -0.613 55.200 55.803 0.017 0.000 0.831 2 Q CB 0.858 29.609 28.738 0.021 0.000 1.251 2 Q HN 0.413 nan 8.270 nan 0.000 0.456 3 I N 3.147 123.725 120.570 0.013 0.000 2.339 3 I HA 0.202 4.380 4.170 0.013 0.000 0.290 3 I C 0.560 176.685 176.117 0.014 0.000 0.994 3 I CA -0.524 60.786 61.300 0.018 0.000 1.191 3 I CB 1.884 39.889 38.000 0.008 0.000 1.343 3 I HN 0.562 nan 8.210 nan 0.000 0.458 4 T N 5.950 120.525 114.554 0.036 0.000 2.856 4 T HA 0.306 4.664 4.350 0.013 0.000 0.306 4 T C 0.693 175.389 174.700 -0.006 0.000 1.062 4 T CA 0.097 62.213 62.100 0.026 0.000 1.083 4 T CB 0.459 69.417 68.868 0.150 0.000 0.984 4 T HN 0.495 nan 8.240 nan 0.000 0.542 5 L N 2.883 124.043 121.223 -0.104 0.000 2.857 5 L HA 0.280 4.628 4.340 0.013 0.000 0.249 5 L C 1.288 178.115 176.870 -0.071 0.000 1.172 5 L CA -0.406 54.377 54.840 -0.094 0.000 0.980 5 L CB -0.005 41.970 42.059 -0.141 0.000 1.299 5 L HN 0.783 nan 8.230 nan 0.000 0.535 6 W N 0.946 122.240 121.300 -0.010 0.000 2.342 6 W HA -0.155 4.512 4.660 0.011 0.000 0.297 6 W C 1.107 177.620 176.519 -0.010 0.000 1.213 6 W CA 0.387 57.726 57.345 -0.010 0.000 1.251 6 W CB 0.086 29.542 29.460 -0.007 0.000 1.136 6 W HN 0.200 nan 8.180 nan 0.000 0.526 7 Q N -1.096 118.836 119.800 0.219 0.000 2.445 7 Q HA 0.364 4.712 4.340 0.013 0.000 0.281 7 Q C -0.262 175.778 176.000 0.066 0.000 1.101 7 Q CA -0.935 54.940 55.803 0.120 0.000 0.833 7 Q CB 0.870 29.666 28.738 0.098 0.000 1.416 7 Q HN -0.127 nan 8.270 nan 0.000 0.451 8 R N 1.998 122.524 120.500 0.042 0.000 2.585 8 R HA 0.085 4.432 4.340 0.013 0.000 0.275 8 R C -1.907 174.405 176.300 0.020 0.000 1.018 8 R CA -0.928 55.185 56.100 0.021 0.000 1.072 8 R CB -0.092 30.216 30.300 0.014 0.000 0.953 8 R HN 0.381 nan 8.270 nan 0.000 0.419 9 P HA 0.085 nan 4.420 nan 0.000 0.238 9 P C -0.710 176.593 177.300 0.005 0.000 1.794 9 P CA 0.174 63.279 63.100 0.008 0.000 1.088 9 P CB 0.130 31.829 31.700 -0.002 0.000 1.923 10 L N 3.479 124.708 121.223 0.010 0.000 2.292 10 L HA 0.524 4.872 4.340 0.013 0.000 0.284 10 L C 0.882 177.758 176.870 0.009 0.000 1.065 10 L CA -0.815 54.029 54.840 0.008 0.000 0.806 10 L CB 1.555 43.619 42.059 0.009 0.000 1.175 10 L HN 0.133 nan 8.230 nan 0.000 0.431 11 V N -0.638 119.280 119.914 0.007 0.000 3.130 11 V HA 0.602 4.730 4.120 0.013 0.000 0.310 11 V C -0.146 175.953 176.094 0.010 0.000 1.158 11 V CA -0.654 61.652 62.300 0.010 0.000 1.029 11 V CB 1.958 33.787 31.823 0.010 0.000 1.057 11 V HN 0.630 nan 8.190 nan 0.000 0.436 12 T N 4.055 118.617 114.554 0.014 0.000 2.817 12 T HA 0.690 5.048 4.350 0.013 0.000 0.293 12 T C -0.015 174.694 174.700 0.014 0.000 0.964 12 T CA 0.105 62.212 62.100 0.011 0.000 1.085 12 T CB 0.521 69.396 68.868 0.012 0.000 0.921 12 T HN 0.963 nan 8.240 nan 0.000 0.502 13 I N -0.274 120.301 120.570 0.008 0.000 2.846 13 I HA 0.760 4.938 4.170 0.013 0.000 0.307 13 I C -0.747 175.372 176.117 0.003 0.000 1.053 13 I CA -1.240 60.065 61.300 0.008 0.000 1.050 13 I CB 2.289 40.291 38.000 0.004 0.000 1.239 13 I HN 0.358 nan 8.210 nan 0.000 0.439 14 K N 5.210 125.612 120.400 0.003 0.000 2.463 14 K HA 0.684 5.012 4.320 0.013 0.000 0.255 14 K C -1.919 174.676 176.600 -0.008 0.000 0.942 14 K CA -0.687 55.598 56.287 -0.003 0.000 0.814 14 K CB 2.189 34.689 32.500 -0.001 0.000 1.122 14 K HN 0.845 nan 8.250 nan 0.000 0.425 15 I N 2.444 123.004 120.570 -0.018 0.000 2.680 15 I HA 0.299 4.477 4.170 0.013 0.000 0.291 15 I C 0.306 176.400 176.117 -0.039 0.000 1.244 15 I CA 0.085 61.368 61.300 -0.028 0.000 1.042 15 I CB 1.830 39.809 38.000 -0.035 0.000 1.277 15 I HN 0.888 nan 8.210 nan 0.000 0.423 16 G N 4.558 113.332 108.800 -0.043 0.000 2.258 16 G HA2 -0.143 3.825 3.960 0.013 0.000 0.274 16 G HA3 -0.143 3.825 3.960 0.013 0.000 0.274 16 G C 1.051 175.930 174.900 -0.035 0.000 1.021 16 G CA 0.628 45.698 45.100 -0.049 0.000 0.798 16 G HN 2.134 nan 8.290 nan 0.000 0.507 17 G N -2.158 106.627 108.800 -0.025 0.000 2.179 17 G HA2 -0.227 3.741 3.960 0.013 0.000 0.260 17 G HA3 -0.227 3.741 3.960 0.013 0.000 0.260 17 G C 0.146 175.035 174.900 -0.018 0.000 0.977 17 G CA 1.034 46.122 45.100 -0.019 0.000 0.641 17 G HN 1.202 nan 8.290 nan 0.000 0.533 18 Q N -0.496 119.291 119.800 -0.022 0.000 2.312 18 Q HA 0.700 5.048 4.340 0.013 0.000 0.263 18 Q C -0.048 175.942 176.000 -0.016 0.000 0.995 18 Q CA -0.772 55.019 55.803 -0.020 0.000 0.853 18 Q CB 2.022 30.744 28.738 -0.027 0.000 1.300 18 Q HN 0.319 nan 8.270 nan 0.000 0.448 19 L N 2.731 123.947 121.223 -0.012 0.000 2.276 19 L HA 0.450 4.798 4.340 0.013 0.000 0.286 19 L C -0.175 176.690 176.870 -0.009 0.000 1.061 19 L CA -0.067 54.768 54.840 -0.008 0.000 0.807 19 L CB 0.562 42.618 42.059 -0.005 0.000 1.177 19 L HN 0.424 nan 8.230 nan 0.000 0.429 20 K N 2.355 122.750 120.400 -0.008 0.000 2.482 20 K HA 0.420 4.748 4.320 0.013 0.000 0.257 20 K C -1.154 175.443 176.600 -0.005 0.000 0.969 20 K CA -0.907 55.374 56.287 -0.009 0.000 0.842 20 K CB 2.732 35.224 32.500 -0.014 0.000 1.359 20 K HN 0.443 nan 8.250 nan 0.000 0.441 21 E N 0.984 121.181 120.200 -0.005 0.000 2.216 21 E HA 0.565 4.923 4.350 0.013 0.000 0.279 21 E C -1.537 175.061 176.600 -0.004 0.000 0.997 21 E CA -0.586 55.813 56.400 -0.002 0.000 0.817 21 E CB 1.356 31.056 29.700 -0.001 0.000 1.096 21 E HN 0.630 nan 8.360 nan 0.000 0.393 22 A N 3.826 126.645 122.820 -0.002 0.000 2.572 22 A HA 0.470 4.798 4.320 0.013 0.000 0.295 22 A C -1.798 175.784 177.584 -0.004 0.000 1.072 22 A CA -0.791 51.243 52.037 -0.004 0.000 0.691 22 A CB 1.374 20.371 19.000 -0.005 0.000 1.291 22 A HN 0.555 nan 8.150 nan 0.000 0.404 23 L N 1.647 122.866 121.223 -0.006 0.000 2.265 23 L HA 0.513 4.861 4.340 0.013 0.000 0.288 23 L C -0.602 176.263 176.870 -0.009 0.000 1.058 23 L CA -0.242 54.594 54.840 -0.007 0.000 0.809 23 L CB 0.452 42.505 42.059 -0.009 0.000 1.179 23 L HN 0.560 nan 8.230 nan 0.000 0.429 24 L N 5.195 126.412 121.223 -0.010 0.000 2.385 24 L HA 0.268 4.616 4.340 0.013 0.000 0.281 24 L C -0.272 176.589 176.870 -0.015 0.000 1.106 24 L CA 0.019 54.851 54.840 -0.014 0.000 0.856 24 L CB 0.195 42.244 42.059 -0.017 0.000 1.186 24 L HN 0.572 nan 8.230 nan 0.000 0.453 25 D N 2.174 122.565 120.400 -0.015 0.000 2.454 25 D HA 0.109 4.757 4.640 0.013 0.000 0.247 25 D C 1.107 177.398 176.300 -0.016 0.000 1.129 25 D CA -0.390 53.599 54.000 -0.017 0.000 0.877 25 D CB 1.632 42.421 40.800 -0.018 0.000 1.082 25 D HN 0.580 nan 8.370 nan 0.000 0.537 26 T N -0.092 114.452 114.554 -0.016 0.000 3.072 26 T HA 0.047 4.405 4.350 0.013 0.000 0.266 26 T C 1.711 176.404 174.700 -0.012 0.000 1.127 26 T CA 0.709 62.802 62.100 -0.012 0.000 1.107 26 T CB 0.127 68.989 68.868 -0.009 0.000 0.910 26 T HN 0.305 nan 8.240 nan 0.000 0.513 27 G N 0.973 109.763 108.800 -0.017 0.000 2.623 27 G HA2 0.428 4.396 3.960 0.013 0.000 0.214 27 G HA3 0.428 4.396 3.960 0.013 0.000 0.214 27 G C 0.626 175.515 174.900 -0.018 0.000 1.138 27 G CA 0.059 45.148 45.100 -0.019 0.000 0.794 27 G HN 0.803 nan 8.290 nan 0.000 0.535 28 A N 0.872 123.682 122.820 -0.017 0.000 2.309 28 A HA 0.454 4.782 4.320 0.013 0.000 0.290 28 A C 0.859 178.439 177.584 -0.007 0.000 1.206 28 A CA -0.351 51.677 52.037 -0.016 0.000 0.850 28 A CB 0.492 19.483 19.000 -0.016 0.000 1.118 28 A HN 0.119 nan 8.150 nan 0.000 0.523 29 D N 1.149 121.548 120.400 -0.003 0.000 2.178 29 D HA -0.050 4.598 4.640 0.013 0.000 0.202 29 D C -0.058 176.248 176.300 0.010 0.000 0.974 29 D CA 1.424 55.428 54.000 0.006 0.000 0.841 29 D CB 0.231 41.038 40.800 0.011 0.000 0.953 29 D HN 0.621 nan 8.370 nan 0.000 0.478 30 D N -0.238 120.167 120.400 0.009 0.000 2.419 30 D HA 0.219 4.866 4.640 0.013 0.000 0.234 30 D C -0.301 176.006 176.300 0.012 0.000 1.014 30 D CA -0.346 53.664 54.000 0.017 0.000 0.919 30 D CB 1.758 42.573 40.800 0.025 0.000 1.366 30 D HN -0.269 nan 8.370 nan 0.000 0.490 31 T N 0.666 115.230 114.554 0.018 0.000 2.832 31 T HA 0.401 4.759 4.350 0.013 0.000 0.296 31 T C -0.008 174.702 174.700 0.018 0.000 0.968 31 T CA -0.354 61.755 62.100 0.014 0.000 1.107 31 T CB 0.714 69.592 68.868 0.016 0.000 0.916 31 T HN 0.062 nan 8.240 nan 0.000 0.517 32 V N 5.410 125.329 119.914 0.008 0.000 2.525 32 V HA 0.513 4.641 4.120 0.013 0.000 0.299 32 V C -0.387 175.706 176.094 -0.002 0.000 1.034 32 V CA -0.875 61.430 62.300 0.008 0.000 0.863 32 V CB 1.457 33.280 31.823 0.001 0.000 0.999 32 V HN 0.719 nan 8.190 nan 0.000 0.423 33 L N 3.184 124.405 121.223 -0.003 0.000 2.319 33 L HA 0.624 4.972 4.340 0.013 0.000 0.267 33 L C 0.614 177.472 176.870 -0.020 0.000 1.011 33 L CA -0.808 54.023 54.840 -0.015 0.000 0.818 33 L CB 2.018 44.063 42.059 -0.024 0.000 1.316 33 L HN 0.843 nan 8.230 nan 0.000 0.432 34 E N 0.755 120.941 120.200 -0.023 0.000 2.425 34 E HA 0.029 4.387 4.350 0.013 0.000 0.258 34 E C -0.710 175.869 176.600 -0.035 0.000 1.151 34 E CA -0.700 55.685 56.400 -0.025 0.000 0.958 34 E CB 0.557 30.243 29.700 -0.023 0.000 0.968 34 E HN 0.328 nan 8.360 nan 0.000 0.451 35 E N 1.356 121.535 120.200 -0.036 0.000 2.529 35 E HA 0.004 4.361 4.350 0.013 0.000 0.259 35 E C 0.095 176.663 176.600 -0.053 0.000 0.966 35 E CA 0.805 57.178 56.400 -0.046 0.000 0.937 35 E CB 0.231 29.906 29.700 -0.042 0.000 0.923 35 E HN 0.534 nan 8.360 nan 0.000 0.468 36 M N -0.547 119.009 119.600 -0.073 0.000 2.732 36 M HA 0.343 4.831 4.480 0.013 0.000 0.272 36 M C -0.790 175.438 176.300 -0.121 0.000 1.203 36 M CA -0.863 54.385 55.300 -0.087 0.000 0.841 36 M CB 1.864 34.409 32.600 -0.093 0.000 1.685 36 M HN 0.106 nan 8.290 nan 0.000 0.492 37 S N 1.082 116.712 115.700 -0.117 0.000 2.525 37 S HA 0.824 5.301 4.470 0.013 0.000 0.278 37 S C -0.977 173.485 174.600 -0.230 0.000 1.234 37 S CA -0.599 57.520 58.200 -0.135 0.000 1.058 37 S CB 0.425 63.584 63.200 -0.069 0.000 0.983 37 S HN 0.587 nan 8.310 nan 0.000 0.495 38 L N 4.964 125.959 121.223 -0.379 0.000 2.371 38 L HA 0.615 4.963 4.340 0.013 0.000 0.262 38 L C -2.082 174.663 176.870 -0.208 0.000 1.006 38 L CA -2.189 52.374 54.840 -0.461 0.000 0.818 38 L CB 2.345 43.815 42.059 -0.982 0.000 1.354 38 L HN 0.531 nan 8.230 nan 0.000 0.415 39 P HA 0.451 nan 4.420 nan 0.000 0.277 39 P C -0.073 177.342 177.300 0.190 0.000 1.240 39 P CA 0.199 63.335 63.100 0.060 0.000 0.798 39 P CB 1.465 33.184 31.700 0.032 0.000 0.979 40 G N -0.788 108.143 108.800 0.219 0.000 2.610 40 G HA2 0.225 4.193 3.960 0.013 0.000 0.304 40 G HA3 0.225 4.193 3.960 0.013 0.000 0.304 40 G C -0.225 174.849 174.900 0.290 0.000 1.309 40 G CA -0.335 44.899 45.100 0.224 0.000 0.906 40 G HN 0.719 nan 8.290 nan 0.000 0.521 41 R N -0.436 120.166 120.500 0.171 0.000 2.641 41 R HA 0.670 5.018 4.340 0.013 0.000 0.269 41 R C 0.566 176.896 176.300 0.050 0.000 1.074 41 R CA 0.992 57.125 56.100 0.055 0.000 1.133 41 R CB 0.243 30.524 30.300 -0.030 0.000 1.029 41 R HN 2.006 nan 8.270 nan 0.000 0.488 42 W N 0.008 121.166 121.300 -0.237 0.000 3.042 42 W HA 0.649 5.317 4.660 0.013 0.000 0.342 42 W C -1.201 175.174 176.519 -0.241 0.000 1.240 42 W CA -1.075 56.012 57.345 -0.430 0.000 1.166 42 W CB 1.104 29.990 29.460 -0.958 0.000 1.469 42 W HN 0.853 nan 8.180 nan 0.000 0.579 43 K N 0.994 121.439 120.400 0.076 0.000 2.508 43 K HA 0.624 4.952 4.320 0.013 0.000 0.260 43 K C -2.998 173.766 176.600 0.274 0.000 0.949 43 K CA -1.806 54.479 56.287 -0.003 0.000 0.834 43 K CB 2.702 35.162 32.500 -0.066 0.000 1.365 43 K HN 0.022 nan 8.250 nan 0.000 0.437 44 P HA 0.217 nan 4.420 nan 0.000 0.277 44 P C -1.369 176.007 177.300 0.127 0.000 1.240 44 P CA -0.359 62.888 63.100 0.246 0.000 0.798 44 P CB 1.215 33.047 31.700 0.221 0.000 0.979 45 K N 1.607 122.074 120.400 0.113 0.000 2.532 45 K HA 0.549 4.877 4.320 0.013 0.000 0.265 45 K C -1.079 175.581 176.600 0.100 0.000 0.948 45 K CA -0.779 55.562 56.287 0.091 0.000 0.842 45 K CB 1.595 34.146 32.500 0.084 0.000 1.392 45 K HN 0.332 nan 8.250 nan 0.000 0.436 46 M N 4.713 124.384 119.600 0.118 0.000 2.294 46 M HA 0.453 4.941 4.480 0.013 0.000 0.335 46 M C -0.348 176.113 176.300 0.269 0.000 1.079 46 M CA -0.735 54.678 55.300 0.189 0.000 0.982 46 M CB 0.939 33.642 32.600 0.173 0.000 1.651 46 M HN 0.609 nan 8.290 nan 0.000 0.437 47 I N -0.492 120.222 120.570 0.240 0.000 2.828 47 I HA 1.084 5.262 4.170 0.013 0.000 0.302 47 I C -0.227 175.750 176.117 -0.233 0.000 1.101 47 I CA -0.720 60.633 61.300 0.089 0.000 1.031 47 I CB 2.633 40.637 38.000 0.006 0.000 1.231 47 I HN 0.657 nan 8.210 nan 0.000 0.427 48 G N 1.382 109.750 108.800 -0.720 0.000 2.677 48 G HA2 0.779 4.747 3.960 0.013 0.000 0.291 48 G HA3 0.779 4.747 3.960 0.013 0.000 0.291 48 G C -1.147 173.291 174.900 -0.769 0.000 1.435 48 G CA -0.315 43.979 45.100 -1.343 0.000 0.826 48 G HN 1.150 nan 8.290 nan 0.000 0.491 49 G N -1.625 106.852 108.800 -0.538 0.000 2.677 49 G HA2 0.720 4.688 3.960 0.013 0.000 0.283 49 G HA3 0.720 4.688 3.960 0.013 0.000 0.283 49 G C -0.153 174.646 174.900 -0.169 0.000 1.221 49 G CA 0.420 45.360 45.100 -0.266 0.000 0.851 49 G HN 1.963 nan 8.290 nan 0.000 0.504 50 V N -0.565 119.290 119.914 -0.098 0.000 2.673 50 V HA 0.513 4.641 4.120 0.013 0.000 0.303 50 V C 1.367 177.429 176.094 -0.052 0.000 1.046 50 V CA 1.362 63.629 62.300 -0.055 0.000 1.126 50 V CB 0.525 32.326 31.823 -0.037 0.000 0.934 50 V HN 2.804 nan 8.190 nan 0.000 0.487 51 G N 1.939 110.725 108.800 -0.023 0.000 2.234 51 G HA2 0.269 4.237 3.960 0.013 0.000 0.235 51 G HA3 0.269 4.237 3.960 0.013 0.000 0.235 51 G C 1.563 176.467 174.900 0.007 0.000 0.997 51 G CA 0.376 45.470 45.100 -0.011 0.000 0.623 51 G HN 3.038 nan 8.290 nan 0.000 0.514 52 G N -1.313 107.483 108.800 -0.006 0.000 2.396 52 G HA2 0.361 4.329 3.960 0.013 0.000 0.254 52 G HA3 0.361 4.329 3.960 0.013 0.000 0.254 52 G C -0.527 174.355 174.900 -0.030 0.000 1.248 52 G CA -0.138 45.013 45.100 0.085 0.000 1.033 52 G HN 1.145 nan 8.290 nan 0.000 0.502 53 F N 0.497 120.450 119.950 0.004 0.000 2.470 53 F HA 0.818 5.353 4.527 0.014 0.000 0.329 53 F C 1.050 176.853 175.800 0.005 0.000 1.072 53 F CA -0.305 57.698 58.000 0.005 0.000 0.989 53 F CB 1.804 40.808 39.000 0.007 0.000 1.193 53 F HN 0.650 nan 8.300 nan 0.000 0.481 54 I N -0.743 119.921 120.570 0.156 0.000 2.785 54 I HA 0.561 4.739 4.170 0.013 0.000 0.302 54 I C -1.074 175.111 176.117 0.113 0.000 1.069 54 I CA -1.139 60.222 61.300 0.101 0.000 1.045 54 I CB 2.143 40.166 38.000 0.039 0.000 1.236 54 I HN 0.435 nan 8.210 nan 0.000 0.429 55 K N 4.176 124.624 120.400 0.081 0.000 2.234 55 K HA 0.631 4.959 4.320 0.013 0.000 0.282 55 K C -0.747 175.876 176.600 0.039 0.000 1.039 55 K CA -0.568 55.761 56.287 0.069 0.000 0.928 55 K CB 1.315 33.851 32.500 0.059 0.000 1.039 55 K HN 0.666 nan 8.250 nan 0.000 0.470 56 V N 0.835 120.774 119.914 0.042 0.000 3.102 56 V HA 0.623 4.751 4.120 0.013 0.000 0.312 56 V C -0.892 175.202 176.094 0.000 0.000 1.135 56 V CA -1.265 61.042 62.300 0.011 0.000 1.022 56 V CB 1.804 33.644 31.823 0.029 0.000 1.056 56 V HN 0.746 nan 8.190 nan 0.000 0.436 57 R N 1.518 121.974 120.500 -0.074 0.000 2.294 57 R HA 0.477 4.825 4.340 0.013 0.000 0.319 57 R C -0.662 175.623 176.300 -0.024 0.000 0.984 57 R CA -0.442 55.568 56.100 -0.150 0.000 0.861 57 R CB 1.749 31.665 30.300 -0.639 0.000 1.104 57 R HN 0.880 nan 8.270 nan 0.000 0.451 58 Q N 3.464 123.280 119.800 0.027 0.000 2.331 58 Q HA 0.204 4.552 4.340 0.013 0.000 0.257 58 Q C -1.448 174.543 176.000 -0.015 0.000 0.957 58 Q CA -0.460 55.378 55.803 0.058 0.000 0.923 58 Q CB 0.720 29.503 28.738 0.076 0.000 1.212 58 Q HN 0.503 nan 8.270 nan 0.000 0.443 59 Y N 2.382 122.753 120.300 0.117 0.000 2.341 59 Y HA 0.322 4.880 4.550 0.013 0.000 0.337 59 Y C -0.070 175.877 175.900 0.077 0.000 1.014 59 Y CA -0.757 57.413 58.100 0.116 0.000 1.111 59 Y CB 1.398 39.909 38.460 0.085 0.000 1.194 59 Y HN 0.561 nan 8.280 nan 0.000 0.462 60 D N 1.859 122.379 120.400 0.200 0.000 2.326 60 D HA 0.224 4.872 4.640 0.013 0.000 0.251 60 D C -0.433 175.937 176.300 0.117 0.000 1.023 60 D CA -0.534 53.544 54.000 0.129 0.000 0.966 60 D CB 1.353 42.203 40.800 0.084 0.000 1.156 60 D HN 0.565 nan 8.370 nan 0.000 0.494 61 Q N -0.320 119.529 119.800 0.081 0.000 2.460 61 Q HA -0.151 4.197 4.340 0.013 0.000 0.311 61 Q C -0.759 175.278 176.000 0.061 0.000 1.396 61 Q CA 0.414 56.254 55.803 0.063 0.000 0.838 61 Q CB -0.800 27.972 28.738 0.056 0.000 1.140 61 Q HN 0.333 nan 8.270 nan 0.000 0.415 62 I N 0.902 121.506 120.570 0.058 0.000 2.392 62 I HA 0.314 4.492 4.170 0.013 0.000 0.295 62 I C 0.607 176.737 176.117 0.022 0.000 0.985 62 I CA -0.628 60.693 61.300 0.035 0.000 1.221 62 I CB 1.258 39.274 38.000 0.027 0.000 1.366 62 I HN 0.184 nan 8.210 nan 0.000 0.467 63 L N 6.716 127.946 121.223 0.012 0.000 2.305 63 L HA 0.502 4.849 4.340 0.013 0.000 0.281 63 L C -0.080 176.793 176.870 0.004 0.000 1.085 63 L CA -0.005 54.842 54.840 0.010 0.000 0.813 63 L CB 1.271 43.335 42.059 0.008 0.000 1.157 63 L HN 0.481 nan 8.230 nan 0.000 0.436 64 I N 1.934 122.510 120.570 0.010 0.000 2.802 64 I HA 0.366 4.544 4.170 0.013 0.000 0.298 64 I C -1.111 175.017 176.117 0.019 0.000 1.176 64 I CA -0.367 60.939 61.300 0.009 0.000 1.025 64 I CB 2.426 40.430 38.000 0.008 0.000 1.243 64 I HN 0.621 nan 8.210 nan 0.000 0.424 65 E N 7.115 127.326 120.200 0.018 0.000 2.171 65 E HA 0.538 4.896 4.350 0.013 0.000 0.271 65 E C -1.288 175.335 176.600 0.039 0.000 0.916 65 E CA -0.592 55.827 56.400 0.033 0.000 0.774 65 E CB 2.556 32.270 29.700 0.024 0.000 1.128 65 E HN 0.415 nan 8.360 nan 0.000 0.403 66 I N 2.132 122.741 120.570 0.064 0.000 2.420 66 I HA 0.167 4.345 4.170 0.013 0.000 0.282 66 I C -0.246 175.932 176.117 0.102 0.000 1.019 66 I CA -0.760 60.574 61.300 0.056 0.000 1.130 66 I CB 1.355 39.373 38.000 0.030 0.000 1.262 66 I HN 0.722 nan 8.210 nan 0.000 0.454 67 C N 5.363 124.713 119.300 0.083 0.000 4.365 67 C HA -0.166 4.302 4.460 0.013 0.000 0.299 67 C C 1.656 176.766 174.990 0.200 0.000 1.409 67 C CA 0.943 60.031 59.018 0.117 0.000 2.007 67 C CB -2.229 25.571 27.740 0.099 0.000 1.264 67 C HN 1.305 nan 8.230 nan 0.000 0.777 68 G N -1.298 107.570 108.800 0.114 0.000 2.241 68 G HA2 -0.234 3.734 3.960 0.013 0.000 0.244 68 G HA3 -0.234 3.734 3.960 0.013 0.000 0.244 68 G C -0.309 174.572 174.900 -0.033 0.000 0.998 68 G CA 0.623 45.739 45.100 0.027 0.000 0.621 68 G HN 0.863 nan 8.290 nan 0.000 0.519 69 H N 0.966 120.037 119.070 0.002 0.000 2.488 69 H HA 0.625 5.183 4.556 0.004 0.000 0.322 69 H C 0.352 175.681 175.328 0.002 0.000 1.078 69 H CA -0.288 55.762 56.048 0.003 0.000 1.260 69 H CB 1.131 30.895 29.762 0.003 0.000 1.425 69 H HN 0.221 nan 8.280 nan 0.000 0.471 70 K N 1.867 122.317 120.400 0.082 0.000 2.218 70 K HA 0.683 5.011 4.320 0.013 0.000 0.276 70 K C -0.530 176.105 176.600 0.058 0.000 1.022 70 K CA -0.389 55.929 56.287 0.052 0.000 0.946 70 K CB 1.020 33.533 32.500 0.023 0.000 1.000 70 K HN 0.718 nan 8.250 nan 0.000 0.468 71 A N 2.846 125.692 122.820 0.042 0.000 2.609 71 A HA 0.643 4.971 4.320 0.013 0.000 0.291 71 A C -1.655 175.945 177.584 0.028 0.000 1.096 71 A CA -0.808 51.251 52.037 0.036 0.000 0.684 71 A CB 1.235 20.256 19.000 0.036 0.000 1.282 71 A HN 0.731 nan 8.150 nan 0.000 0.412 72 I N 0.283 120.868 120.570 0.027 0.000 2.608 72 I HA 0.835 5.013 4.170 0.013 0.000 0.295 72 I C -0.111 176.023 176.117 0.029 0.000 1.049 72 I CA 0.176 61.492 61.300 0.027 0.000 1.063 72 I CB 1.948 39.964 38.000 0.026 0.000 1.248 72 I HN 1.377 nan 8.210 nan 0.000 0.424 73 G N 3.998 112.819 108.800 0.034 0.000 2.321 73 G HA2 0.215 4.183 3.960 0.013 0.000 0.296 73 G HA3 0.215 4.183 3.960 0.013 0.000 0.296 73 G C -1.345 173.587 174.900 0.053 0.000 1.287 73 G CA -0.584 44.540 45.100 0.039 0.000 0.846 73 G HN 0.542 nan 8.290 nan 0.000 0.508 74 T N 0.270 114.858 114.554 0.058 0.000 2.884 74 T HA 0.505 4.863 4.350 0.013 0.000 0.298 74 T C -0.081 174.666 174.700 0.079 0.000 0.998 74 T CA 0.079 62.226 62.100 0.080 0.000 1.124 74 T CB 1.202 70.112 68.868 0.071 0.000 0.931 74 T HN 0.629 nan 8.240 nan 0.000 0.531 75 V N 5.063 125.045 119.914 0.113 0.000 2.588 75 V HA 0.443 4.571 4.120 0.013 0.000 0.304 75 V C -0.210 175.977 176.094 0.155 0.000 1.042 75 V CA -0.913 61.446 62.300 0.097 0.000 0.877 75 V CB 1.682 33.536 31.823 0.052 0.000 0.996 75 V HN 0.704 nan 8.190 nan 0.000 0.425 76 L N 4.866 126.152 121.223 0.106 0.000 2.307 76 L HA 0.730 5.077 4.340 0.013 0.000 0.282 76 L C -0.688 176.231 176.870 0.081 0.000 1.051 76 L CA -0.780 54.125 54.840 0.107 0.000 0.804 76 L CB 1.779 43.878 42.059 0.066 0.000 1.197 76 L HN 0.337 nan 8.230 nan 0.000 0.431 77 V N 1.756 121.724 119.914 0.089 0.000 2.531 77 V HA 0.945 5.073 4.120 0.013 0.000 0.301 77 V C 0.276 176.367 176.094 -0.006 0.000 1.034 77 V CA -0.267 62.054 62.300 0.036 0.000 0.865 77 V CB 1.441 33.295 31.823 0.052 0.000 0.995 77 V HN 1.023 nan 8.190 nan 0.000 0.424 78 G N 4.800 113.590 108.800 -0.018 0.000 2.340 78 G HA2 0.453 4.421 3.960 0.013 0.000 0.299 78 G HA3 0.453 4.421 3.960 0.013 0.000 0.299 78 G C -3.146 171.742 174.900 -0.019 0.000 1.291 78 G CA -0.509 44.576 45.100 -0.025 0.000 0.841 78 G HN 0.394 nan 8.290 nan 0.000 0.500 79 P HA 0.190 nan 4.420 nan 0.000 0.225 79 P C 0.234 177.528 177.300 -0.011 0.000 1.768 79 P CA 0.289 63.382 63.100 -0.012 0.000 0.943 79 P CB -0.145 31.551 31.700 -0.006 0.000 1.936 80 T N 1.940 116.486 114.554 -0.014 0.000 2.897 80 T HA 0.279 4.637 4.350 0.013 0.000 0.294 80 T C -1.051 173.639 174.700 -0.016 0.000 1.004 80 T CA -1.762 60.328 62.100 -0.016 0.000 1.106 80 T CB 0.585 69.443 68.868 -0.017 0.000 0.949 80 T HN 0.081 nan 8.240 nan 0.000 0.520 81 P HA 0.175 nan 4.420 nan 0.000 0.241 81 P C -0.020 177.271 177.300 -0.014 0.000 1.191 81 P CA 0.237 63.328 63.100 -0.014 0.000 0.771 81 P CB 0.220 31.912 31.700 -0.015 0.000 0.929 82 V N 0.138 120.043 119.914 -0.015 0.000 2.932 82 V HA 0.367 4.494 4.120 0.013 0.000 0.307 82 V C -1.436 174.649 176.094 -0.014 0.000 1.147 82 V CA -1.076 61.215 62.300 -0.014 0.000 0.951 82 V CB 2.190 34.004 31.823 -0.014 0.000 1.031 82 V HN -0.180 nan 8.190 nan 0.000 0.426 83 N N 6.046 124.738 118.700 -0.013 0.000 2.475 83 N HA 0.369 5.117 4.740 0.013 0.000 0.267 83 N C -0.740 174.763 175.510 -0.011 0.000 1.169 83 N CA 0.010 53.053 53.050 -0.012 0.000 0.947 83 N CB 0.905 39.385 38.487 -0.012 0.000 1.061 83 N HN 0.508 nan 8.380 nan 0.000 0.466 84 I N 3.752 124.316 120.570 -0.011 0.000 2.418 84 I HA 0.314 4.492 4.170 0.013 0.000 0.287 84 I C -0.091 176.022 176.117 -0.007 0.000 1.008 84 I CA -0.656 60.638 61.300 -0.010 0.000 1.104 84 I CB 1.489 39.481 38.000 -0.013 0.000 1.264 84 I HN 0.201 nan 8.210 nan 0.000 0.438 85 I N 5.677 126.242 120.570 -0.007 0.000 2.297 85 I HA 0.370 4.548 4.170 0.013 0.000 0.291 85 I C 0.941 177.055 176.117 -0.006 0.000 1.033 85 I CA -0.077 61.220 61.300 -0.005 0.000 1.253 85 I CB 0.613 38.609 38.000 -0.006 0.000 1.396 85 I HN 0.569 nan 8.210 nan 0.000 0.476 86 G N 5.742 114.541 108.800 -0.002 0.000 2.535 86 G HA2 0.382 4.350 3.960 0.013 0.000 0.303 86 G HA3 0.382 4.350 3.960 0.013 0.000 0.303 86 G C 0.873 175.773 174.900 -0.001 0.000 1.237 86 G CA -0.549 44.550 45.100 -0.002 0.000 0.986 86 G HN 0.571 nan 8.290 nan 0.000 0.494 87 R N 0.101 120.601 120.500 0.000 0.000 2.120 87 R HA -0.129 4.218 4.340 0.013 0.000 0.234 87 R C 2.353 178.656 176.300 0.005 0.000 1.123 87 R CA 1.387 57.487 56.100 0.001 0.000 0.975 87 R CB -0.153 30.149 30.300 0.002 0.000 0.866 87 R HN 0.713 nan 8.270 nan 0.000 0.446 88 N N 1.223 119.929 118.700 0.009 0.000 2.272 88 N HA -0.187 4.561 4.740 0.013 0.000 0.185 88 N C 1.499 177.016 175.510 0.013 0.000 1.014 88 N CA 1.409 54.467 53.050 0.014 0.000 0.870 88 N CB -0.181 38.318 38.487 0.020 0.000 0.975 88 N HN 0.304 nan 8.380 nan 0.000 0.433 89 L N -0.239 120.990 121.223 0.010 0.000 2.425 89 L HA 0.229 4.577 4.340 0.013 0.000 0.215 89 L C 2.400 179.269 176.870 -0.001 0.000 1.065 89 L CA -0.034 54.811 54.840 0.008 0.000 0.842 89 L CB -0.122 41.943 42.059 0.010 0.000 1.033 89 L HN -0.033 nan 8.230 nan 0.000 0.474 90 L N 0.279 121.498 121.223 -0.008 0.000 2.127 90 L HA -0.205 4.143 4.340 0.013 0.000 0.211 90 L C 2.803 179.662 176.870 -0.019 0.000 1.089 90 L CA 1.962 56.790 54.840 -0.019 0.000 0.757 90 L CB -1.046 41.002 42.059 -0.018 0.000 0.899 90 L HN 0.465 nan 8.230 nan 0.000 0.434 91 T N -3.697 110.853 114.554 -0.007 0.000 2.788 91 T HA -0.198 4.160 4.350 0.013 0.000 0.268 91 T C 1.815 176.513 174.700 -0.002 0.000 1.044 91 T CA 0.780 62.878 62.100 -0.005 0.000 1.139 91 T CB -0.218 68.651 68.868 0.002 0.000 0.867 91 T HN 0.253 nan 8.240 nan 0.000 0.454 92 Q N 1.312 121.114 119.800 0.003 0.000 2.297 92 Q HA 0.132 4.480 4.340 0.013 0.000 0.204 92 Q C 2.365 178.375 176.000 0.017 0.000 0.962 92 Q CA 0.981 56.792 55.803 0.013 0.000 0.879 92 Q CB -0.417 28.332 28.738 0.019 0.000 0.947 92 Q HN 0.901 nan 8.270 nan 0.000 0.462 93 I N -4.139 116.427 120.570 -0.007 0.000 3.875 93 I HA 0.379 4.557 4.170 0.013 0.000 0.329 93 I C 0.765 176.843 176.117 -0.066 0.000 1.295 93 I CA 0.490 61.770 61.300 -0.033 0.000 1.129 93 I CB -0.077 37.852 38.000 -0.118 0.000 1.008 93 I HN 0.099 nan 8.210 nan 0.000 0.413 94 G N 1.590 110.370 108.800 -0.033 0.000 2.198 94 G HA2 -0.308 3.659 3.960 0.013 0.000 0.257 94 G HA3 -0.308 3.659 3.960 0.013 0.000 0.257 94 G C 0.209 175.081 174.900 -0.046 0.000 1.042 94 G CA 0.109 45.192 45.100 -0.028 0.000 0.791 94 G HN 0.606 nan 8.290 nan 0.000 0.502 95 C N 2.092 121.359 119.300 -0.056 0.000 2.576 95 C HA 0.768 5.236 4.460 0.013 0.000 0.401 95 C C 1.191 176.164 174.990 -0.028 0.000 1.314 95 C CA 0.715 59.701 59.018 -0.053 0.000 1.855 95 C CB -0.605 27.099 27.740 -0.059 0.000 2.537 95 C HN 1.016 nan 8.230 nan 0.000 0.578 96 T N 4.750 119.291 114.554 -0.021 0.000 2.916 96 T HA 0.607 4.965 4.350 0.013 0.000 0.292 96 T C -0.725 173.979 174.700 0.007 0.000 1.055 96 T CA -0.826 61.270 62.100 -0.007 0.000 1.009 96 T CB 1.016 69.877 68.868 -0.011 0.000 1.118 96 T HN 0.589 nan 8.240 nan 0.000 0.497 97 L N 1.991 123.232 121.223 0.029 0.000 2.326 97 L HA 0.547 4.895 4.340 0.013 0.000 0.278 97 L C -0.272 176.648 176.870 0.084 0.000 1.092 97 L CA -0.655 54.229 54.840 0.073 0.000 0.810 97 L CB 0.695 42.827 42.059 0.121 0.000 1.153 97 L HN 0.730 nan 8.230 nan 0.000 0.439 98 N N 2.878 121.649 118.700 0.118 0.000 2.336 98 N HA 0.714 5.462 4.740 0.013 0.000 0.290 98 N C -1.219 174.403 175.510 0.188 0.000 1.058 98 N CA -0.500 52.584 53.050 0.056 0.000 0.865 98 N CB 2.009 40.501 38.487 0.008 0.000 1.581 98 N HN 0.406 nan 8.380 nan 0.000 0.480 99 F N 0.000 119.930 119.950 -0.034 0.000 2.286 99 F HA 0.000 4.533 4.527 0.011 0.000 0.279 99 F CA 0.000 57.978 58.000 -0.037 0.000 1.383 99 F CB 0.000 38.972 39.000 -0.047 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574