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 3cyx_1_B DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTIKIGGQLK EALLDTGADD TVIEEMSLPG RWKPKMIGGV DATA SEQUENCE GGFIKVRQYD QIIIEIAGHK AIGTVLVGPT PVNIIGRNLL TQIGATLNF 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 0.000 177.310 177.300 0.017 0.000 1.155 1 P CA 0.000 63.120 63.100 0.032 0.000 0.800 1 P CB 0.000 31.718 31.700 0.030 0.000 0.726 2 Q N 0.917 120.732 119.800 0.025 0.000 2.348 2 Q HA 0.652 4.990 4.340 -0.003 0.000 0.265 2 Q C -1.126 174.894 176.000 0.032 0.000 0.998 2 Q CA -0.534 55.285 55.803 0.026 0.000 0.831 2 Q CB 0.777 29.536 28.738 0.034 0.000 1.251 2 Q HN 0.393 nan 8.270 nan 0.000 0.456 3 I N 4.330 124.914 120.570 0.023 0.000 2.330 3 I HA 0.251 4.419 4.170 -0.003 0.000 0.289 3 I C 0.622 176.753 176.117 0.023 0.000 1.001 3 I CA -0.658 60.657 61.300 0.025 0.000 1.193 3 I CB 1.489 39.494 38.000 0.008 0.000 1.345 3 I HN 0.676 nan 8.210 nan 0.000 0.461 4 T N 3.631 118.219 114.554 0.056 0.000 2.788 4 T HA 0.482 4.830 4.350 -0.003 0.000 0.280 4 T C 0.461 175.140 174.700 -0.036 0.000 0.984 4 T CA -0.564 61.559 62.100 0.039 0.000 0.972 4 T CB 1.390 70.394 68.868 0.227 0.000 1.039 4 T HN 0.497 nan 8.240 nan 0.000 0.530 5 L N -0.473 120.606 121.223 -0.240 0.000 3.014 5 L HA 0.337 4.675 4.340 -0.003 0.000 0.263 5 L C 1.081 177.786 176.870 -0.275 0.000 1.207 5 L CA -0.564 54.125 54.840 -0.251 0.000 1.017 5 L CB -0.125 41.765 42.059 -0.281 0.000 1.360 5 L HN 0.755 nan 8.230 nan 0.000 0.560 6 W N 1.042 122.336 121.300 -0.010 0.000 2.425 6 W HA -0.035 4.623 4.660 -0.002 0.000 0.277 6 W C 1.113 177.626 176.519 -0.010 0.000 1.231 6 W CA 0.435 57.774 57.345 -0.010 0.000 1.248 6 W CB 0.083 29.539 29.460 -0.007 0.000 1.117 6 W HN -0.023 nan 8.180 nan 0.000 0.568 7 K N -0.058 120.446 120.400 0.172 0.000 2.306 7 K HA 0.413 4.731 4.320 -0.003 0.000 0.236 7 K C -0.051 176.572 176.600 0.037 0.000 1.013 7 K CA -1.148 55.195 56.287 0.093 0.000 0.857 7 K CB 1.529 34.083 32.500 0.091 0.000 1.214 7 K HN -0.341 nan 8.250 nan 0.000 0.449 8 R N 2.065 122.577 120.500 0.021 0.000 2.585 8 R HA 0.025 4.363 4.340 -0.003 0.000 0.275 8 R C -1.954 174.348 176.300 0.004 0.000 1.018 8 R CA -1.005 55.096 56.100 0.002 0.000 1.072 8 R CB -0.034 30.267 30.300 0.000 0.000 0.953 8 R HN 0.293 nan 8.270 nan 0.000 0.419 9 P HA 0.058 nan 4.420 nan 0.000 0.230 9 P C -0.702 176.596 177.300 -0.003 0.000 1.791 9 P CA 0.189 63.286 63.100 -0.005 0.000 1.020 9 P CB 0.074 31.764 31.700 -0.017 0.000 1.977 10 L N 2.628 123.853 121.223 0.003 0.000 2.305 10 L HA 0.408 4.747 4.340 -0.003 0.000 0.281 10 L C 0.921 177.795 176.870 0.007 0.000 1.085 10 L CA -0.652 54.190 54.840 0.003 0.000 0.813 10 L CB 1.379 43.441 42.059 0.005 0.000 1.157 10 L HN 0.103 nan 8.230 nan 0.000 0.436 11 V N -0.520 119.397 119.914 0.005 0.000 3.141 11 V HA 0.610 4.729 4.120 -0.003 0.000 0.312 11 V C -0.080 176.020 176.094 0.010 0.000 1.157 11 V CA -0.689 61.617 62.300 0.010 0.000 1.041 11 V CB 1.935 33.764 31.823 0.011 0.000 1.071 11 V HN 0.614 nan 8.190 nan 0.000 0.441 12 T N 3.906 118.469 114.554 0.014 0.000 2.817 12 T HA 0.667 5.015 4.350 -0.003 0.000 0.293 12 T C 0.029 174.738 174.700 0.015 0.000 0.964 12 T CA 0.119 62.227 62.100 0.012 0.000 1.085 12 T CB 0.529 69.404 68.868 0.012 0.000 0.921 12 T HN 0.934 nan 8.240 nan 0.000 0.502 13 I N -0.286 120.289 120.570 0.009 0.000 2.910 13 I HA 0.795 4.964 4.170 -0.003 0.000 0.310 13 I C -0.619 175.501 176.117 0.004 0.000 1.043 13 I CA -1.292 60.014 61.300 0.010 0.000 1.053 13 I CB 2.144 40.147 38.000 0.005 0.000 1.242 13 I HN 0.371 nan 8.210 nan 0.000 0.452 14 K N 4.495 124.898 120.400 0.004 0.000 2.463 14 K HA 0.691 5.009 4.320 -0.003 0.000 0.255 14 K C -1.890 174.706 176.600 -0.007 0.000 0.942 14 K CA -0.646 55.639 56.287 -0.002 0.000 0.814 14 K CB 2.182 34.682 32.500 0.000 0.000 1.122 14 K HN 0.823 nan 8.250 nan 0.000 0.425 15 I N 2.568 123.129 120.570 -0.016 0.000 2.692 15 I HA 0.364 4.532 4.170 -0.003 0.000 0.293 15 I C 0.390 176.487 176.117 -0.034 0.000 1.200 15 I CA 0.003 61.287 61.300 -0.026 0.000 1.036 15 I CB 1.892 39.872 38.000 -0.033 0.000 1.258 15 I HN 0.874 nan 8.210 nan 0.000 0.421 16 G N 4.560 113.338 108.800 -0.038 0.000 2.296 16 G HA2 -0.155 3.803 3.960 -0.003 0.000 0.282 16 G HA3 -0.155 3.803 3.960 -0.003 0.000 0.282 16 G C 1.048 175.931 174.900 -0.027 0.000 1.014 16 G CA 0.620 45.697 45.100 -0.039 0.000 0.812 16 G HN 2.103 nan 8.290 nan 0.000 0.508 17 G N -2.230 106.558 108.800 -0.020 0.000 2.179 17 G HA2 -0.209 3.749 3.960 -0.003 0.000 0.260 17 G HA3 -0.209 3.749 3.960 -0.003 0.000 0.260 17 G C 0.154 175.045 174.900 -0.014 0.000 0.977 17 G CA 1.088 46.179 45.100 -0.014 0.000 0.641 17 G HN 1.323 nan 8.290 nan 0.000 0.533 18 Q N -0.355 119.434 119.800 -0.017 0.000 2.309 18 Q HA 0.731 5.069 4.340 -0.003 0.000 0.264 18 Q C 0.121 176.113 176.000 -0.013 0.000 1.008 18 Q CA -0.838 54.956 55.803 -0.016 0.000 0.853 18 Q CB 2.067 30.792 28.738 -0.021 0.000 1.314 18 Q HN 0.317 nan 8.270 nan 0.000 0.448 19 L N 2.297 123.514 121.223 -0.010 0.000 2.326 19 L HA 0.483 4.821 4.340 -0.003 0.000 0.278 19 L C -0.118 176.747 176.870 -0.008 0.000 1.092 19 L CA -0.185 54.651 54.840 -0.007 0.000 0.810 19 L CB 0.545 42.602 42.059 -0.003 0.000 1.153 19 L HN 0.491 nan 8.230 nan 0.000 0.439 20 K N 1.967 122.363 120.400 -0.007 0.000 2.482 20 K HA 0.399 4.718 4.320 -0.003 0.000 0.257 20 K C -1.209 175.388 176.600 -0.004 0.000 0.969 20 K CA -0.889 55.393 56.287 -0.008 0.000 0.842 20 K CB 2.734 35.226 32.500 -0.013 0.000 1.359 20 K HN 0.454 nan 8.250 nan 0.000 0.441 21 E N 0.968 121.165 120.200 -0.005 0.000 2.216 21 E HA 0.573 4.922 4.350 -0.003 0.000 0.279 21 E C -1.510 175.088 176.600 -0.004 0.000 0.997 21 E CA -0.550 55.848 56.400 -0.002 0.000 0.817 21 E CB 1.344 31.043 29.700 -0.002 0.000 1.096 21 E HN 0.626 nan 8.360 nan 0.000 0.393 22 A N 3.818 126.636 122.820 -0.003 0.000 2.587 22 A HA 0.492 4.810 4.320 -0.003 0.000 0.293 22 A C -1.794 175.786 177.584 -0.006 0.000 1.087 22 A CA -0.785 51.248 52.037 -0.006 0.000 0.692 22 A CB 1.324 20.321 19.000 -0.006 0.000 1.291 22 A HN 0.566 nan 8.150 nan 0.000 0.407 23 L N 1.335 122.553 121.223 -0.009 0.000 2.276 23 L HA 0.537 4.876 4.340 -0.003 0.000 0.286 23 L C -0.742 176.120 176.870 -0.014 0.000 1.061 23 L CA -0.223 54.610 54.840 -0.012 0.000 0.807 23 L CB 0.646 42.696 42.059 -0.014 0.000 1.177 23 L HN 0.576 nan 8.230 nan 0.000 0.429 24 L N 5.068 126.281 121.223 -0.016 0.000 2.325 24 L HA 0.272 4.610 4.340 -0.003 0.000 0.284 24 L C -0.487 176.369 176.870 -0.023 0.000 1.089 24 L CA -0.042 54.785 54.840 -0.020 0.000 0.836 24 L CB 0.333 42.378 42.059 -0.024 0.000 1.184 24 L HN 0.593 nan 8.230 nan 0.000 0.444 25 D N 1.873 122.260 120.400 -0.022 0.000 2.454 25 D HA 0.104 4.742 4.640 -0.003 0.000 0.247 25 D C 1.196 177.483 176.300 -0.022 0.000 1.129 25 D CA -0.388 53.598 54.000 -0.024 0.000 0.877 25 D CB 1.476 42.262 40.800 -0.023 0.000 1.082 25 D HN 0.574 nan 8.370 nan 0.000 0.537 26 T N -0.200 114.341 114.554 -0.022 0.000 3.007 26 T HA -0.020 4.328 4.350 -0.003 0.000 0.270 26 T C 1.746 176.435 174.700 -0.017 0.000 1.107 26 T CA 0.862 62.952 62.100 -0.017 0.000 1.118 26 T CB 0.001 68.862 68.868 -0.013 0.000 0.889 26 T HN 0.303 nan 8.240 nan 0.000 0.506 27 G N 0.770 109.556 108.800 -0.023 0.000 2.813 27 G HA2 0.463 4.421 3.960 -0.003 0.000 0.209 27 G HA3 0.463 4.421 3.960 -0.003 0.000 0.209 27 G C 0.511 175.397 174.900 -0.024 0.000 1.150 27 G CA 0.069 45.154 45.100 -0.025 0.000 0.785 27 G HN 0.836 nan 8.290 nan 0.000 0.535 28 A N 0.496 123.304 122.820 -0.021 0.000 2.274 28 A HA 0.524 4.842 4.320 -0.003 0.000 0.309 28 A C 0.676 178.254 177.584 -0.010 0.000 1.226 28 A CA -0.459 51.567 52.037 -0.019 0.000 0.853 28 A CB 0.793 19.782 19.000 -0.018 0.000 1.146 28 A HN 0.049 nan 8.150 nan 0.000 0.518 29 D N 0.860 121.256 120.400 -0.007 0.000 2.183 29 D HA -0.024 4.615 4.640 -0.003 0.000 0.203 29 D C -0.073 176.231 176.300 0.006 0.000 0.969 29 D CA 1.489 55.489 54.000 0.001 0.000 0.842 29 D CB 0.262 41.066 40.800 0.006 0.000 0.957 29 D HN 0.607 nan 8.370 nan 0.000 0.484 30 D N -0.639 119.765 120.400 0.006 0.000 2.423 30 D HA 0.257 4.896 4.640 -0.003 0.000 0.235 30 D C -0.443 175.863 176.300 0.010 0.000 1.011 30 D CA -0.338 53.670 54.000 0.014 0.000 0.963 30 D CB 1.807 42.619 40.800 0.020 0.000 1.349 30 D HN -0.280 nan 8.370 nan 0.000 0.508 31 T N 0.674 115.238 114.554 0.016 0.000 2.744 31 T HA 0.468 4.816 4.350 -0.003 0.000 0.291 31 T C -0.129 174.581 174.700 0.017 0.000 0.957 31 T CA -0.463 61.645 62.100 0.013 0.000 1.002 31 T CB 0.773 69.651 68.868 0.017 0.000 0.919 31 T HN 0.054 nan 8.240 nan 0.000 0.468 32 V N 5.246 125.164 119.914 0.008 0.000 2.638 32 V HA 0.564 4.682 4.120 -0.003 0.000 0.306 32 V C -0.601 175.492 176.094 -0.002 0.000 1.052 32 V CA -0.986 61.319 62.300 0.007 0.000 0.885 32 V CB 1.812 33.635 31.823 0.001 0.000 0.999 32 V HN 0.708 nan 8.190 nan 0.000 0.424 33 I N 2.100 122.667 120.570 -0.005 0.000 2.740 33 I HA 0.506 4.674 4.170 -0.003 0.000 0.303 33 I C 0.453 176.557 176.117 -0.022 0.000 1.044 33 I CA -0.783 60.507 61.300 -0.016 0.000 1.064 33 I CB 2.171 40.157 38.000 -0.023 0.000 1.249 33 I HN 0.701 nan 8.210 nan 0.000 0.433 34 E N 1.583 121.768 120.200 -0.025 0.000 2.422 34 E HA -0.010 4.339 4.350 -0.003 0.000 0.260 34 E C -0.184 176.394 176.600 -0.038 0.000 1.108 34 E CA -0.209 56.174 56.400 -0.028 0.000 0.943 34 E CB 0.483 30.169 29.700 -0.024 0.000 0.961 34 E HN 0.400 nan 8.360 nan 0.000 0.443 35 E N 2.239 122.415 120.200 -0.041 0.000 2.608 35 E HA -0.036 4.313 4.350 -0.003 0.000 0.259 35 E C -0.695 175.872 176.600 -0.055 0.000 0.951 35 E CA 0.858 57.228 56.400 -0.051 0.000 0.945 35 E CB 0.093 29.766 29.700 -0.045 0.000 0.916 35 E HN 0.431 nan 8.360 nan 0.000 0.477 36 M N 1.080 120.636 119.600 -0.073 0.000 2.833 36 M HA 0.468 4.947 4.480 -0.003 0.000 0.270 36 M C -1.154 175.080 176.300 -0.110 0.000 1.209 36 M CA -0.904 54.347 55.300 -0.081 0.000 0.826 36 M CB 1.645 34.195 32.600 -0.084 0.000 1.657 36 M HN 0.132 nan 8.290 nan 0.000 0.492 37 S N 1.534 117.172 115.700 -0.103 0.000 2.499 37 S HA 0.796 5.264 4.470 -0.003 0.000 0.279 37 S C -0.714 173.767 174.600 -0.199 0.000 1.219 37 S CA -0.712 57.416 58.200 -0.119 0.000 1.062 37 S CB 0.612 63.776 63.200 -0.059 0.000 0.978 37 S HN 0.493 nan 8.310 nan 0.000 0.489 38 L N 3.825 124.849 121.223 -0.331 0.000 2.371 38 L HA 0.587 4.926 4.340 -0.003 0.000 0.262 38 L C -2.163 174.572 176.870 -0.224 0.000 1.006 38 L CA -2.220 52.360 54.840 -0.432 0.000 0.818 38 L CB 2.093 43.584 42.059 -0.948 0.000 1.354 38 L HN 0.421 nan 8.230 nan 0.000 0.415 39 P HA 0.429 nan 4.420 nan 0.000 0.277 39 P C -0.036 177.374 177.300 0.183 0.000 1.240 39 P CA 0.205 63.334 63.100 0.049 0.000 0.798 39 P CB 1.372 33.089 31.700 0.029 0.000 0.979 40 G N 1.247 110.166 108.800 0.197 0.000 2.698 40 G HA2 -0.145 3.813 3.960 -0.003 0.000 0.225 40 G HA3 -0.145 3.813 3.960 -0.003 0.000 0.225 40 G C -0.739 174.326 174.900 0.274 0.000 1.345 40 G CA -0.825 44.400 45.100 0.208 0.000 0.871 40 G HN 0.715 nan 8.290 nan 0.000 0.540 41 R N -0.190 120.405 120.500 0.158 0.000 2.560 41 R HA 0.548 4.886 4.340 -0.003 0.000 0.270 41 R C 0.408 176.721 176.300 0.022 0.000 1.074 41 R CA 0.143 56.279 56.100 0.060 0.000 1.140 41 R CB 0.798 31.070 30.300 -0.046 0.000 1.073 41 R HN 0.717 nan 8.270 nan 0.000 0.527 42 W N 0.690 121.831 121.300 -0.265 0.000 2.902 42 W HA 0.585 5.243 4.660 -0.004 0.000 0.346 42 W C -1.234 175.132 176.519 -0.254 0.000 1.139 42 W CA -1.059 55.995 57.345 -0.486 0.000 1.139 42 W CB 0.657 29.577 29.460 -0.900 0.000 1.439 42 W HN 0.321 nan 8.180 nan 0.000 0.558 43 K N 1.748 122.170 120.400 0.038 0.000 2.340 43 K HA 0.499 4.817 4.320 -0.003 0.000 0.244 43 K C -2.518 174.206 176.600 0.207 0.000 0.973 43 K CA -1.735 54.536 56.287 -0.027 0.000 0.828 43 K CB 2.712 35.194 32.500 -0.030 0.000 1.226 43 K HN 0.082 nan 8.250 nan 0.000 0.437 44 P HA 0.240 nan 4.420 nan 0.000 0.282 44 P C -1.400 175.979 177.300 0.132 0.000 1.249 44 P CA -0.418 62.821 63.100 0.230 0.000 0.806 44 P CB 1.176 32.962 31.700 0.143 0.000 0.984 45 K N 1.798 122.275 120.400 0.129 0.000 2.542 45 K HA 0.539 4.857 4.320 -0.003 0.000 0.259 45 K C -1.449 175.210 176.600 0.097 0.000 0.932 45 K CA -0.921 55.422 56.287 0.093 0.000 0.820 45 K CB 1.933 34.482 32.500 0.082 0.000 1.345 45 K HN 0.327 nan 8.250 nan 0.000 0.432 46 M N 5.509 125.172 119.600 0.106 0.000 2.294 46 M HA 0.509 4.988 4.480 -0.003 0.000 0.335 46 M C -1.083 175.348 176.300 0.218 0.000 1.079 46 M CA -0.764 54.631 55.300 0.158 0.000 0.982 46 M CB 1.033 33.711 32.600 0.131 0.000 1.651 46 M HN 0.518 nan 8.290 nan 0.000 0.437 47 I N 1.179 121.878 120.570 0.215 0.000 2.608 47 I HA 0.964 5.133 4.170 -0.003 0.000 0.295 47 I C -0.256 175.850 176.117 -0.019 0.000 1.049 47 I CA -0.939 60.436 61.300 0.125 0.000 1.063 47 I CB 2.191 40.217 38.000 0.044 0.000 1.248 47 I HN 0.717 nan 8.210 nan 0.000 0.424 48 G N 2.935 111.560 108.800 -0.293 0.000 2.372 48 G HA2 0.679 4.637 3.960 -0.003 0.000 0.323 48 G HA3 0.679 4.637 3.960 -0.003 0.000 0.323 48 G C -0.420 174.219 174.900 -0.434 0.000 1.152 48 G CA -0.612 43.966 45.100 -0.870 0.000 0.906 48 G HN 1.055 nan 8.290 nan 0.000 0.460 49 G N -0.467 108.102 108.800 -0.385 0.000 3.013 49 G HA2 0.545 4.503 3.960 -0.003 0.000 0.278 49 G HA3 0.545 4.503 3.960 -0.003 0.000 0.278 49 G C -0.462 174.320 174.900 -0.197 0.000 1.353 49 G CA -0.671 44.300 45.100 -0.215 0.000 1.043 49 G HN 0.808 nan 8.290 nan 0.000 0.523 50 V N 0.308 120.148 119.914 -0.122 0.000 2.763 50 V HA 0.413 4.531 4.120 -0.003 0.000 0.306 50 V C 1.617 177.660 176.094 -0.085 0.000 1.059 50 V CA 2.432 64.678 62.300 -0.091 0.000 1.138 50 V CB 0.744 32.529 31.823 -0.063 0.000 0.940 50 V HN 2.145 nan 8.190 nan 0.000 0.489 51 G N 3.616 112.377 108.800 -0.066 0.000 2.358 51 G HA2 0.069 4.028 3.960 -0.003 0.000 0.224 51 G HA3 0.069 4.028 3.960 -0.003 0.000 0.224 51 G C 1.065 175.942 174.900 -0.039 0.000 1.073 51 G CA 0.266 45.340 45.100 -0.044 0.000 0.635 51 G HN 2.358 nan 8.290 nan 0.000 0.509 52 G N -1.365 107.373 108.800 -0.103 0.000 2.339 52 G HA2 0.508 4.466 3.960 -0.003 0.000 0.275 52 G HA3 0.508 4.466 3.960 -0.003 0.000 0.275 52 G C -1.084 173.690 174.900 -0.210 0.000 1.323 52 G CA -0.185 44.872 45.100 -0.071 0.000 0.927 52 G HN 0.937 nan 8.290 nan 0.000 0.486 53 F N 0.737 120.688 119.950 0.002 0.000 2.425 53 F HA 0.781 5.307 4.527 -0.001 0.000 0.331 53 F C 0.986 176.787 175.800 0.003 0.000 1.085 53 F CA -0.507 57.495 58.000 0.003 0.000 1.028 53 F CB 1.796 40.800 39.000 0.006 0.000 1.177 53 F HN 0.581 nan 8.300 nan 0.000 0.487 54 I N -0.749 119.919 120.570 0.164 0.000 2.785 54 I HA 0.611 4.779 4.170 -0.003 0.000 0.302 54 I C -1.391 174.791 176.117 0.108 0.000 1.069 54 I CA -1.191 60.170 61.300 0.102 0.000 1.045 54 I CB 2.237 40.262 38.000 0.040 0.000 1.236 54 I HN 0.423 nan 8.210 nan 0.000 0.429 55 K N 4.440 124.885 120.400 0.075 0.000 2.234 55 K HA 0.648 4.966 4.320 -0.003 0.000 0.282 55 K C -0.523 176.092 176.600 0.025 0.000 1.039 55 K CA -0.680 55.644 56.287 0.063 0.000 0.928 55 K CB 1.877 34.411 32.500 0.058 0.000 1.039 55 K HN 0.597 nan 8.250 nan 0.000 0.470 56 V N -0.630 119.298 119.914 0.023 0.000 3.141 56 V HA 0.565 4.683 4.120 -0.003 0.000 0.312 56 V C -0.867 175.188 176.094 -0.064 0.000 1.157 56 V CA -1.394 60.890 62.300 -0.026 0.000 1.041 56 V CB 1.925 33.753 31.823 0.007 0.000 1.071 56 V HN 0.674 nan 8.190 nan 0.000 0.441 57 R N 1.594 121.984 120.500 -0.183 0.000 2.255 57 R HA 0.485 4.823 4.340 -0.003 0.000 0.326 57 R C -0.681 175.576 176.300 -0.072 0.000 0.986 57 R CA -0.415 55.500 56.100 -0.308 0.000 0.847 57 R CB 1.757 31.544 30.300 -0.855 0.000 1.111 57 R HN 0.891 nan 8.270 nan 0.000 0.452 58 Q N 3.412 123.220 119.800 0.014 0.000 2.303 58 Q HA 0.215 4.554 4.340 -0.003 0.000 0.257 58 Q C -1.458 174.500 176.000 -0.070 0.000 0.941 58 Q CA -0.477 55.348 55.803 0.036 0.000 0.931 58 Q CB 0.752 29.531 28.738 0.068 0.000 1.215 58 Q HN 0.500 nan 8.270 nan 0.000 0.437 59 Y N 2.346 122.710 120.300 0.106 0.000 2.335 59 Y HA 0.327 4.876 4.550 -0.002 0.000 0.338 59 Y C -0.260 175.680 175.900 0.068 0.000 0.977 59 Y CA -0.876 57.284 58.100 0.100 0.000 1.114 59 Y CB 1.507 40.011 38.460 0.073 0.000 1.182 59 Y HN 0.588 nan 8.280 nan 0.000 0.463 60 D N 1.615 122.128 120.400 0.188 0.000 2.277 60 D HA 0.172 4.811 4.640 -0.003 0.000 0.250 60 D C -0.157 176.210 176.300 0.111 0.000 1.032 60 D CA -0.427 53.645 54.000 0.120 0.000 0.947 60 D CB 1.396 42.243 40.800 0.078 0.000 1.159 60 D HN 0.621 nan 8.370 nan 0.000 0.460 61 Q N -0.029 119.818 119.800 0.078 0.000 2.468 61 Q HA -0.163 4.175 4.340 -0.003 0.000 0.289 61 Q C -0.886 175.150 176.000 0.059 0.000 1.299 61 Q CA 0.251 56.090 55.803 0.060 0.000 0.838 61 Q CB -0.606 28.164 28.738 0.053 0.000 1.195 61 Q HN 0.347 nan 8.270 nan 0.000 0.456 62 I N 1.359 121.964 120.570 0.060 0.000 2.365 62 I HA 0.247 4.415 4.170 -0.003 0.000 0.291 62 I C 0.942 177.074 176.117 0.024 0.000 1.004 62 I CA -0.377 60.946 61.300 0.038 0.000 1.311 62 I CB 0.971 38.990 38.000 0.032 0.000 1.401 62 I HN 0.201 nan 8.210 nan 0.000 0.491 63 I N 7.169 127.747 120.570 0.013 0.000 2.471 63 I HA 0.269 4.437 4.170 -0.003 0.000 0.286 63 I C 0.105 176.225 176.117 0.005 0.000 1.079 63 I CA 0.234 61.541 61.300 0.011 0.000 1.398 63 I CB 0.710 38.715 38.000 0.008 0.000 1.403 63 I HN 0.439 nan 8.210 nan 0.000 0.530 64 I N 6.258 126.834 120.570 0.011 0.000 2.692 64 I HA 0.346 4.515 4.170 -0.003 0.000 0.293 64 I C -1.041 175.087 176.117 0.020 0.000 1.200 64 I CA -0.403 60.903 61.300 0.010 0.000 1.036 64 I CB 2.175 40.181 38.000 0.009 0.000 1.258 64 I HN 0.586 nan 8.210 nan 0.000 0.421 65 E N 7.091 127.302 120.200 0.020 0.000 2.166 65 E HA 0.569 4.918 4.350 -0.003 0.000 0.275 65 E C -1.451 175.174 176.600 0.041 0.000 0.941 65 E CA -0.720 55.700 56.400 0.034 0.000 0.784 65 E CB 1.687 31.401 29.700 0.023 0.000 1.115 65 E HN 0.519 nan 8.360 nan 0.000 0.399 66 I N 3.727 124.338 120.570 0.068 0.000 2.420 66 I HA 0.318 4.486 4.170 -0.003 0.000 0.282 66 I C 0.173 176.347 176.117 0.095 0.000 1.019 66 I CA -0.385 60.949 61.300 0.058 0.000 1.130 66 I CB 1.665 39.686 38.000 0.034 0.000 1.262 66 I HN 0.788 nan 8.210 nan 0.000 0.454 67 A N 4.715 127.581 122.820 0.077 0.000 2.783 67 A HA -0.096 4.222 4.320 -0.003 0.000 0.292 67 A C 1.532 179.224 177.584 0.180 0.000 1.495 67 A CA 1.049 53.148 52.037 0.103 0.000 0.787 67 A CB -1.831 17.218 19.000 0.081 0.000 1.017 67 A HN 1.818 nan 8.150 nan 0.000 0.516 68 G N -2.400 106.466 108.800 0.110 0.000 2.199 68 G HA2 -0.280 3.678 3.960 -0.003 0.000 0.254 68 G HA3 -0.280 3.678 3.960 -0.003 0.000 0.254 68 G C -0.014 174.876 174.900 -0.018 0.000 0.982 68 G CA 0.645 45.769 45.100 0.040 0.000 0.632 68 G HN 1.511 nan 8.290 nan 0.000 0.529 69 H N 0.749 119.821 119.070 0.003 0.000 2.517 69 H HA 0.358 4.912 4.556 -0.003 0.000 0.317 69 H C 0.036 175.366 175.328 0.003 0.000 1.080 69 H CA -0.452 55.599 56.048 0.003 0.000 1.301 69 H CB 1.368 31.132 29.762 0.004 0.000 1.425 69 H HN -0.035 nan 8.280 nan 0.000 0.471 70 K N 2.102 122.546 120.400 0.074 0.000 2.249 70 K HA 0.495 4.813 4.320 -0.003 0.000 0.280 70 K C -0.613 176.022 176.600 0.058 0.000 1.033 70 K CA -0.286 56.030 56.287 0.049 0.000 0.946 70 K CB 1.150 33.662 32.500 0.021 0.000 1.005 70 K HN 0.779 nan 8.250 nan 0.000 0.469 71 A N 4.152 126.999 122.820 0.045 0.000 2.515 71 A HA 0.776 5.094 4.320 -0.003 0.000 0.296 71 A C -1.067 176.535 177.584 0.029 0.000 1.094 71 A CA -0.785 51.275 52.037 0.038 0.000 0.718 71 A CB 1.095 20.117 19.000 0.037 0.000 1.307 71 A HN 0.628 nan 8.150 nan 0.000 0.408 72 I N 1.087 121.674 120.570 0.028 0.000 2.529 72 I HA 0.625 4.793 4.170 -0.003 0.000 0.284 72 I C 0.350 176.486 176.117 0.031 0.000 1.088 72 I CA -0.156 61.161 61.300 0.028 0.000 1.062 72 I CB 1.866 39.881 38.000 0.025 0.000 1.218 72 I HN 0.987 nan 8.210 nan 0.000 0.442 73 G N 3.290 112.112 108.800 0.036 0.000 2.494 73 G HA2 0.376 4.334 3.960 -0.003 0.000 0.308 73 G HA3 0.376 4.334 3.960 -0.003 0.000 0.308 73 G C -1.286 173.646 174.900 0.054 0.000 1.263 73 G CA -0.402 44.723 45.100 0.041 0.000 0.840 73 G HN 0.259 nan 8.290 nan 0.000 0.479 74 T N 0.537 115.124 114.554 0.055 0.000 2.794 74 T HA 0.529 4.877 4.350 -0.003 0.000 0.296 74 T C -0.320 174.425 174.700 0.075 0.000 0.949 74 T CA 0.011 62.155 62.100 0.074 0.000 1.101 74 T CB 1.246 70.153 68.868 0.064 0.000 0.905 74 T HN 0.501 nan 8.240 nan 0.000 0.516 75 V N 5.411 125.389 119.914 0.107 0.000 2.487 75 V HA 0.436 4.555 4.120 -0.003 0.000 0.298 75 V C -0.166 176.015 176.094 0.145 0.000 1.028 75 V CA -0.914 61.443 62.300 0.095 0.000 0.860 75 V CB 1.577 33.436 31.823 0.061 0.000 0.991 75 V HN 0.723 nan 8.190 nan 0.000 0.427 76 L N 4.926 126.208 121.223 0.098 0.000 2.325 76 L HA 0.717 5.055 4.340 -0.003 0.000 0.279 76 L C -0.602 176.310 176.870 0.071 0.000 1.054 76 L CA -0.793 54.105 54.840 0.096 0.000 0.804 76 L CB 1.720 43.814 42.059 0.057 0.000 1.200 76 L HN 0.327 nan 8.230 nan 0.000 0.436 77 V N 1.593 121.548 119.914 0.069 0.000 2.487 77 V HA 0.938 5.056 4.120 -0.003 0.000 0.298 77 V C 0.304 176.377 176.094 -0.035 0.000 1.028 77 V CA -0.213 62.097 62.300 0.016 0.000 0.860 77 V CB 1.305 33.147 31.823 0.032 0.000 0.991 77 V HN 1.031 nan 8.190 nan 0.000 0.427 78 G N 5.019 113.798 108.800 -0.036 0.000 2.341 78 G HA2 0.423 4.382 3.960 -0.003 0.000 0.299 78 G HA3 0.423 4.382 3.960 -0.003 0.000 0.299 78 G C -3.130 171.753 174.900 -0.029 0.000 1.274 78 G CA -0.453 44.621 45.100 -0.044 0.000 0.853 78 G HN 0.399 nan 8.290 nan 0.000 0.493 79 P HA 0.200 nan 4.420 nan 0.000 0.225 79 P C 0.166 177.458 177.300 -0.014 0.000 1.768 79 P CA 0.275 63.365 63.100 -0.017 0.000 0.943 79 P CB -0.069 31.624 31.700 -0.011 0.000 1.936 80 T N 1.791 116.335 114.554 -0.016 0.000 2.897 80 T HA 0.261 4.610 4.350 -0.003 0.000 0.294 80 T C -1.369 173.321 174.700 -0.017 0.000 1.004 80 T CA -1.635 60.455 62.100 -0.017 0.000 1.106 80 T CB 0.626 69.483 68.868 -0.017 0.000 0.949 80 T HN 0.017 nan 8.240 nan 0.000 0.520 81 P HA 0.142 nan 4.420 nan 0.000 0.225 81 P C -0.518 176.773 177.300 -0.015 0.000 1.156 81 P CA 0.357 63.447 63.100 -0.015 0.000 0.787 81 P CB 0.287 31.977 31.700 -0.016 0.000 0.802 82 V N -0.053 119.852 119.914 -0.016 0.000 2.841 82 V HA 0.245 4.364 4.120 -0.003 0.000 0.310 82 V C -0.444 175.641 176.094 -0.015 0.000 1.090 82 V CA -1.110 61.181 62.300 -0.015 0.000 0.930 82 V CB 2.148 33.962 31.823 -0.015 0.000 1.014 82 V HN -0.139 nan 8.190 nan 0.000 0.425 83 N N 4.063 122.755 118.700 -0.014 0.000 2.475 83 N HA 0.343 5.081 4.740 -0.003 0.000 0.267 83 N C -0.859 174.644 175.510 -0.012 0.000 1.169 83 N CA -0.104 52.938 53.050 -0.013 0.000 0.947 83 N CB 0.975 39.455 38.487 -0.013 0.000 1.061 83 N HN 0.403 nan 8.380 nan 0.000 0.466 84 I N 3.480 124.043 120.570 -0.011 0.000 2.436 84 I HA 0.329 4.497 4.170 -0.003 0.000 0.289 84 I C -0.065 176.047 176.117 -0.008 0.000 1.010 84 I CA -0.665 60.628 61.300 -0.012 0.000 1.098 84 I CB 1.580 39.571 38.000 -0.014 0.000 1.266 84 I HN 0.205 nan 8.210 nan 0.000 0.434 85 I N 5.568 126.132 120.570 -0.009 0.000 2.297 85 I HA 0.393 4.562 4.170 -0.003 0.000 0.291 85 I C 0.900 177.012 176.117 -0.008 0.000 1.033 85 I CA -0.044 61.252 61.300 -0.006 0.000 1.253 85 I CB 0.582 38.578 38.000 -0.008 0.000 1.396 85 I HN 0.603 nan 8.210 nan 0.000 0.476 86 G N 5.746 114.543 108.800 -0.004 0.000 2.568 86 G HA2 0.392 4.351 3.960 -0.003 0.000 0.293 86 G HA3 0.392 4.351 3.960 -0.003 0.000 0.293 86 G C 0.852 175.750 174.900 -0.003 0.000 1.347 86 G CA -0.528 44.569 45.100 -0.005 0.000 1.039 86 G HN 0.547 nan 8.290 nan 0.000 0.523 87 R N 0.130 120.629 120.500 -0.002 0.000 2.152 87 R HA -0.116 4.222 4.340 -0.003 0.000 0.232 87 R C 2.386 178.688 176.300 0.003 0.000 1.117 87 R CA 1.311 57.410 56.100 -0.002 0.000 0.981 87 R CB -0.148 30.152 30.300 -0.000 0.000 0.870 87 R HN 0.698 nan 8.270 nan 0.000 0.451 88 N N 1.269 119.974 118.700 0.007 0.000 2.205 88 N HA -0.194 4.544 4.740 -0.003 0.000 0.186 88 N C 1.524 177.041 175.510 0.012 0.000 1.015 88 N CA 1.467 54.524 53.050 0.012 0.000 0.862 88 N CB -0.242 38.256 38.487 0.018 0.000 0.986 88 N HN 0.296 nan 8.380 nan 0.000 0.429 89 L N -0.211 121.017 121.223 0.009 0.000 2.408 89 L HA 0.219 4.557 4.340 -0.003 0.000 0.215 89 L C 2.423 179.292 176.870 -0.002 0.000 1.081 89 L CA -0.015 54.830 54.840 0.008 0.000 0.840 89 L CB -0.144 41.921 42.059 0.011 0.000 1.002 89 L HN -0.016 nan 8.230 nan 0.000 0.468 90 L N 0.244 121.461 121.223 -0.009 0.000 2.079 90 L HA -0.189 4.149 4.340 -0.003 0.000 0.210 90 L C 2.828 179.685 176.870 -0.021 0.000 1.081 90 L CA 1.986 56.812 54.840 -0.023 0.000 0.752 90 L CB -1.026 41.020 42.059 -0.022 0.000 0.896 90 L HN 0.443 nan 8.230 nan 0.000 0.433 91 T N -3.551 110.998 114.554 -0.009 0.000 2.867 91 T HA -0.212 4.136 4.350 -0.003 0.000 0.268 91 T C 1.759 176.460 174.700 0.000 0.000 1.057 91 T CA 0.911 63.008 62.100 -0.005 0.000 1.136 91 T CB -0.253 68.615 68.868 0.001 0.000 0.874 91 T HN 0.375 nan 8.240 nan 0.000 0.466 92 Q N 0.845 120.648 119.800 0.006 0.000 2.224 92 Q HA 0.098 4.436 4.340 -0.003 0.000 0.203 92 Q C 2.270 178.283 176.000 0.022 0.000 0.970 92 Q CA 1.256 57.069 55.803 0.017 0.000 0.865 92 Q CB -0.355 28.396 28.738 0.023 0.000 0.922 92 Q HN 0.854 nan 8.270 nan 0.000 0.445 93 I N -4.426 116.143 120.570 -0.002 0.000 3.875 93 I HA 0.374 4.542 4.170 -0.003 0.000 0.329 93 I C 0.789 176.869 176.117 -0.062 0.000 1.295 93 I CA 0.462 61.748 61.300 -0.024 0.000 1.129 93 I CB 0.144 38.080 38.000 -0.107 0.000 1.008 93 I HN 0.113 nan 8.210 nan 0.000 0.413 94 G N 1.840 110.621 108.800 -0.031 0.000 2.160 94 G HA2 -0.196 3.762 3.960 -0.003 0.000 0.244 94 G HA3 -0.196 3.762 3.960 -0.003 0.000 0.244 94 G C 0.320 175.194 174.900 -0.043 0.000 1.022 94 G CA 0.020 45.105 45.100 -0.025 0.000 0.741 94 G HN 0.930 nan 8.290 nan 0.000 0.508 95 A N 0.079 122.866 122.820 -0.055 0.000 2.388 95 A HA 0.841 5.159 4.320 -0.003 0.000 0.257 95 A C 0.798 178.365 177.584 -0.028 0.000 1.095 95 A CA 1.065 53.071 52.037 -0.052 0.000 0.791 95 A CB 0.563 19.528 19.000 -0.058 0.000 1.029 95 A HN 1.879 nan 8.150 nan 0.000 0.489 96 T N 0.002 114.543 114.554 -0.022 0.000 2.906 96 T HA 0.658 5.006 4.350 -0.003 0.000 0.295 96 T C -0.510 174.191 174.700 0.002 0.000 1.075 96 T CA -0.715 61.379 62.100 -0.010 0.000 1.005 96 T CB 0.824 69.684 68.868 -0.014 0.000 1.136 96 T HN 0.431 nan 8.240 nan 0.000 0.498 97 L N 2.194 123.429 121.223 0.020 0.000 2.312 97 L HA 0.551 4.889 4.340 -0.003 0.000 0.281 97 L C 0.179 177.084 176.870 0.059 0.000 1.070 97 L CA -0.733 54.143 54.840 0.060 0.000 0.805 97 L CB 0.829 42.955 42.059 0.111 0.000 1.174 97 L HN 0.689 nan 8.230 nan 0.000 0.434 98 N N 3.485 122.243 118.700 0.098 0.000 2.287 98 N HA 0.617 5.355 4.740 -0.003 0.000 0.289 98 N C -1.292 174.320 175.510 0.170 0.000 1.066 98 N CA -0.347 52.725 53.050 0.038 0.000 0.841 98 N CB 2.782 41.273 38.487 0.007 0.000 1.599 98 N HN 0.384 nan 8.380 nan 0.000 0.476 99 F N 0.000 119.939 119.950 -0.018 0.000 2.286 99 F HA 0.000 4.525 4.527 -0.003 0.000 0.279 99 F CA 0.000 57.990 58.000 -0.017 0.000 1.383 99 F CB 0.000 38.984 39.000 -0.027 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574