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 3dcr_1_B DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTIRIGGQLK EALLDTGADD TVIEEXNLPG XWKPKXIGGI DATA SEQUENCE GGFIKVRQYD QIPVEIXGHK AIGTVLVGPT PVNIIGRNLL TQIGXTLNF 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 0.000 177.303 177.300 0.005 0.000 1.155 1 P CA 0.000 63.113 63.100 0.022 0.000 0.800 1 P CB 0.000 31.714 31.700 0.024 0.000 0.726 2 Q N 0.767 120.577 119.800 0.015 0.000 2.307 2 Q HA 0.685 5.060 4.340 0.059 0.000 0.262 2 Q C -1.103 174.910 176.000 0.022 0.000 0.961 2 Q CA -0.619 55.194 55.803 0.016 0.000 0.882 2 Q CB 0.903 29.656 28.738 0.025 0.000 1.264 2 Q HN 0.392 nan 8.270 nan 0.000 0.446 3 I N 4.053 124.631 120.570 0.013 0.000 2.382 3 I HA 0.282 4.487 4.170 0.059 0.000 0.286 3 I C 0.408 176.531 176.117 0.009 0.000 1.002 3 I CA -0.759 60.550 61.300 0.015 0.000 1.135 3 I CB 1.829 39.828 38.000 -0.001 0.000 1.288 3 I HN 0.708 nan 8.210 nan 0.000 0.448 4 T N 3.456 118.031 114.554 0.035 0.000 2.824 4 T HA 0.522 4.907 4.350 0.059 0.000 0.277 4 T C 0.392 175.045 174.700 -0.078 0.000 0.975 4 T CA -0.552 61.547 62.100 -0.002 0.000 0.966 4 T CB 1.366 70.320 68.868 0.144 0.000 1.054 4 T HN 0.498 nan 8.240 nan 0.000 0.533 5 L N -0.499 120.550 121.223 -0.291 0.000 3.168 5 L HA 0.337 4.712 4.340 0.059 0.000 0.277 5 L C 0.917 177.594 176.870 -0.321 0.000 1.245 5 L CA -0.573 54.102 54.840 -0.274 0.000 1.035 5 L CB -0.085 41.805 42.059 -0.282 0.000 1.399 5 L HN 0.754 nan 8.230 nan 0.000 0.580 6 W N 1.120 122.415 121.300 -0.008 0.000 2.425 6 W HA -0.031 4.665 4.660 0.060 0.000 0.277 6 W C 0.930 177.443 176.519 -0.009 0.000 1.231 6 W CA 0.301 57.640 57.345 -0.009 0.000 1.248 6 W CB -0.004 29.452 29.460 -0.007 0.000 1.117 6 W HN -0.011 nan 8.180 nan 0.000 0.568 7 K N -0.102 120.392 120.400 0.156 0.000 2.350 7 K HA 0.425 4.780 4.320 0.059 0.000 0.241 7 K C -0.076 176.542 176.600 0.030 0.000 0.994 7 K CA -1.153 55.186 56.287 0.087 0.000 0.839 7 K CB 1.370 33.922 32.500 0.087 0.000 1.244 7 K HN -0.338 nan 8.250 nan 0.000 0.443 8 R N 2.162 122.672 120.500 0.017 0.000 2.538 8 R HA 0.018 4.393 4.340 0.059 0.000 0.282 8 R C -1.943 174.357 176.300 -0.000 0.000 1.009 8 R CA -0.971 55.128 56.100 -0.002 0.000 1.063 8 R CB -0.102 30.197 30.300 -0.002 0.000 0.945 8 R HN 0.350 nan 8.270 nan 0.000 0.414 9 P HA 0.075 nan 4.420 nan 0.000 0.237 9 P C -0.662 176.633 177.300 -0.008 0.000 1.788 9 P CA 0.158 63.252 63.100 -0.010 0.000 1.061 9 P CB 0.051 31.738 31.700 -0.022 0.000 1.967 10 L N 2.557 123.779 121.223 -0.001 0.000 2.326 10 L HA 0.494 4.869 4.340 0.059 0.000 0.278 10 L C 0.896 177.767 176.870 0.002 0.000 1.092 10 L CA -0.730 54.109 54.840 -0.001 0.000 0.810 10 L CB 1.424 43.483 42.059 0.001 0.000 1.153 10 L HN 0.103 nan 8.230 nan 0.000 0.439 11 V N -0.904 119.010 119.914 0.000 0.000 3.130 11 V HA 0.597 4.753 4.120 0.059 0.000 0.310 11 V C -0.190 175.906 176.094 0.005 0.000 1.158 11 V CA -0.668 61.634 62.300 0.005 0.000 1.029 11 V CB 1.921 33.747 31.823 0.004 0.000 1.057 11 V HN 0.633 nan 8.190 nan 0.000 0.436 12 T N 4.101 118.660 114.554 0.009 0.000 2.856 12 T HA 0.678 5.063 4.350 0.059 0.000 0.292 12 T C 0.011 174.717 174.700 0.009 0.000 0.980 12 T CA 0.096 62.200 62.100 0.007 0.000 1.091 12 T CB 0.614 69.487 68.868 0.008 0.000 0.936 12 T HN 0.976 nan 8.240 nan 0.000 0.503 13 I N 0.212 120.784 120.570 0.003 0.000 2.846 13 I HA 0.791 4.996 4.170 0.059 0.000 0.307 13 I C -0.483 175.633 176.117 -0.002 0.000 1.053 13 I CA -1.463 59.839 61.300 0.004 0.000 1.050 13 I CB 2.159 40.158 38.000 -0.001 0.000 1.239 13 I HN 0.371 nan 8.210 nan 0.000 0.439 14 R N 4.313 124.812 120.500 -0.001 0.000 2.437 14 R HA 0.768 5.143 4.340 0.059 0.000 0.310 14 R C -1.584 174.707 176.300 -0.014 0.000 0.955 14 R CA -0.697 55.398 56.100 -0.008 0.000 0.851 14 R CB 1.859 32.157 30.300 -0.005 0.000 1.161 14 R HN 0.860 nan 8.270 nan 0.000 0.446 15 I N 2.697 123.252 120.570 -0.024 0.000 2.610 15 I HA 0.327 4.532 4.170 0.059 0.000 0.289 15 I C 0.346 176.434 176.117 -0.048 0.000 1.163 15 I CA 0.067 61.344 61.300 -0.037 0.000 1.044 15 I CB 1.943 39.914 38.000 -0.048 0.000 1.251 15 I HN 0.860 nan 8.210 nan 0.000 0.424 16 G N 4.595 113.365 108.800 -0.050 0.000 2.258 16 G HA2 -0.149 3.846 3.960 0.059 0.000 0.274 16 G HA3 -0.149 3.846 3.960 0.059 0.000 0.274 16 G C 1.073 175.952 174.900 -0.034 0.000 1.021 16 G CA 0.626 45.696 45.100 -0.051 0.000 0.798 16 G HN 2.092 nan 8.290 nan 0.000 0.507 17 G N -1.662 107.123 108.800 -0.025 0.000 2.199 17 G HA2 -0.223 3.773 3.960 0.059 0.000 0.254 17 G HA3 -0.223 3.773 3.960 0.059 0.000 0.254 17 G C 0.293 175.182 174.900 -0.018 0.000 0.982 17 G CA 1.392 46.482 45.100 -0.018 0.000 0.632 17 G HN 1.665 nan 8.290 nan 0.000 0.529 18 Q N 0.179 119.965 119.800 -0.023 0.000 2.274 18 Q HA 0.716 5.091 4.340 0.059 0.000 0.260 18 Q C 0.100 176.089 176.000 -0.019 0.000 0.974 18 Q CA -0.982 54.808 55.803 -0.022 0.000 0.876 18 Q CB 0.888 29.608 28.738 -0.028 0.000 1.297 18 Q HN 0.348 nan 8.270 nan 0.000 0.446 19 L N 3.472 124.686 121.223 -0.015 0.000 2.326 19 L HA 0.487 4.862 4.340 0.059 0.000 0.278 19 L C -0.131 176.731 176.870 -0.014 0.000 1.092 19 L CA -0.190 54.643 54.840 -0.012 0.000 0.810 19 L CB 0.829 42.884 42.059 -0.007 0.000 1.153 19 L HN 0.631 nan 8.230 nan 0.000 0.439 20 K N 2.101 122.493 120.400 -0.013 0.000 2.509 20 K HA 0.423 4.778 4.320 0.059 0.000 0.266 20 K C -1.241 175.353 176.600 -0.010 0.000 0.987 20 K CA -0.905 55.373 56.287 -0.014 0.000 0.868 20 K CB 2.834 35.322 32.500 -0.021 0.000 1.421 20 K HN 0.470 nan 8.250 nan 0.000 0.444 21 E N 0.749 120.943 120.200 -0.010 0.000 2.204 21 E HA 0.608 4.993 4.350 0.059 0.000 0.276 21 E C -1.589 175.005 176.600 -0.010 0.000 0.974 21 E CA -0.621 55.774 56.400 -0.007 0.000 0.815 21 E CB 1.521 31.218 29.700 -0.006 0.000 1.119 21 E HN 0.633 nan 8.360 nan 0.000 0.393 22 A N 3.569 126.384 122.820 -0.009 0.000 2.587 22 A HA 0.495 4.851 4.320 0.059 0.000 0.293 22 A C -1.855 175.723 177.584 -0.011 0.000 1.087 22 A CA -0.777 51.254 52.037 -0.012 0.000 0.692 22 A CB 1.346 20.338 19.000 -0.012 0.000 1.291 22 A HN 0.544 nan 8.150 nan 0.000 0.407 23 L N 1.653 122.868 121.223 -0.014 0.000 2.264 23 L HA 0.542 4.917 4.340 0.059 0.000 0.289 23 L C -0.639 176.220 176.870 -0.019 0.000 1.044 23 L CA -0.269 54.562 54.840 -0.016 0.000 0.807 23 L CB 0.576 42.623 42.059 -0.019 0.000 1.192 23 L HN 0.580 nan 8.230 nan 0.000 0.425 24 L N 5.099 126.309 121.223 -0.021 0.000 2.456 24 L HA 0.209 4.584 4.340 0.059 0.000 0.277 24 L C -0.336 176.518 176.870 -0.027 0.000 1.124 24 L CA 0.139 54.964 54.840 -0.025 0.000 0.880 24 L CB 0.067 42.109 42.059 -0.028 0.000 1.192 24 L HN 0.608 nan 8.230 nan 0.000 0.463 25 D N 1.871 122.256 120.400 -0.026 0.000 2.408 25 D HA 0.100 4.775 4.640 0.059 0.000 0.261 25 D C 1.175 177.460 176.300 -0.025 0.000 1.190 25 D CA -0.401 53.582 54.000 -0.027 0.000 0.910 25 D CB 1.244 42.028 40.800 -0.027 0.000 1.097 25 D HN 0.565 nan 8.370 nan 0.000 0.522 26 T N -0.541 113.997 114.554 -0.026 0.000 3.007 26 T HA 0.016 4.401 4.350 0.059 0.000 0.270 26 T C 1.752 176.439 174.700 -0.021 0.000 1.107 26 T CA 0.692 62.780 62.100 -0.021 0.000 1.118 26 T CB 0.056 68.913 68.868 -0.019 0.000 0.889 26 T HN 0.278 nan 8.240 nan 0.000 0.506 27 G N 0.700 109.483 108.800 -0.028 0.000 2.920 27 G HA2 0.472 4.467 3.960 0.059 0.000 0.208 27 G HA3 0.472 4.467 3.960 0.059 0.000 0.208 27 G C 0.466 175.348 174.900 -0.029 0.000 1.159 27 G CA 0.042 45.125 45.100 -0.029 0.000 0.784 27 G HN 0.823 nan 8.290 nan 0.000 0.535 28 A N 0.375 123.179 122.820 -0.026 0.000 2.276 28 A HA 0.533 4.888 4.320 0.059 0.000 0.316 28 A C 0.687 178.261 177.584 -0.016 0.000 1.229 28 A CA -0.474 51.548 52.037 -0.025 0.000 0.851 28 A CB 0.878 19.863 19.000 -0.025 0.000 1.165 28 A HN 0.039 nan 8.150 nan 0.000 0.513 29 D N 0.847 121.239 120.400 -0.013 0.000 2.144 29 D HA -0.040 4.635 4.640 0.059 0.000 0.200 29 D C -0.011 176.289 176.300 0.001 0.000 0.978 29 D CA 1.603 55.601 54.000 -0.003 0.000 0.833 29 D CB 0.234 41.035 40.800 0.002 0.000 0.961 29 D HN 0.630 nan 8.370 nan 0.000 0.470 30 D N -0.825 119.574 120.400 -0.000 0.000 2.423 30 D HA 0.262 4.937 4.640 0.059 0.000 0.235 30 D C -0.436 175.866 176.300 0.002 0.000 1.011 30 D CA -0.370 53.634 54.000 0.007 0.000 0.963 30 D CB 1.651 42.459 40.800 0.014 0.000 1.349 30 D HN -0.272 nan 8.370 nan 0.000 0.508 31 T N 0.579 115.138 114.554 0.008 0.000 2.767 31 T HA 0.458 4.843 4.350 0.059 0.000 0.288 31 T C -0.154 174.550 174.700 0.006 0.000 0.963 31 T CA -0.454 61.649 62.100 0.004 0.000 1.019 31 T CB 0.849 69.721 68.868 0.007 0.000 0.923 31 T HN 0.045 nan 8.240 nan 0.000 0.468 32 V N 5.463 125.375 119.914 -0.004 0.000 2.525 32 V HA 0.519 4.674 4.120 0.059 0.000 0.299 32 V C -0.652 175.434 176.094 -0.015 0.000 1.034 32 V CA -0.928 61.368 62.300 -0.006 0.000 0.863 32 V CB 1.627 33.442 31.823 -0.013 0.000 0.999 32 V HN 0.714 nan 8.190 nan 0.000 0.423 33 I N 3.348 123.907 120.570 -0.018 0.000 2.569 33 I HA 0.424 4.629 4.170 0.059 0.000 0.296 33 I C 0.612 176.708 176.117 -0.034 0.000 1.028 33 I CA -0.708 60.575 61.300 -0.029 0.000 1.082 33 I CB 2.149 40.126 38.000 -0.039 0.000 1.264 33 I HN 0.899 nan 8.210 nan 0.000 0.429 34 E N 3.308 123.487 120.200 -0.035 0.000 2.458 34 E HA -0.043 4.342 4.350 0.059 0.000 0.264 34 E C -0.153 176.418 176.600 -0.047 0.000 1.097 34 E CA -0.333 56.045 56.400 -0.037 0.000 0.973 34 E CB 0.874 30.555 29.700 -0.031 0.000 0.963 34 E HN 0.485 nan 8.360 nan 0.000 0.451 38 L N 1.569 122.631 121.223 -0.268 0.000 2.370 38 L HA 0.633 5.009 4.340 0.059 0.000 0.266 38 L C -2.118 174.682 176.870 -0.117 0.000 1.002 38 L CA -1.731 52.882 54.840 -0.379 0.000 0.818 38 L CB 2.066 43.560 42.059 -0.942 0.000 1.325 38 L HN 0.284 nan 8.230 nan 0.000 0.418 39 P HA 0.398 nan 4.420 nan 0.000 0.272 39 P C -0.036 177.378 177.300 0.189 0.000 1.223 39 P CA 0.210 63.356 63.100 0.077 0.000 0.784 39 P CB 0.739 32.463 31.700 0.040 0.000 0.923 43 K N 2.053 122.518 120.400 0.108 0.000 2.324 43 K HA 0.497 4.852 4.320 0.059 0.000 0.253 43 K C -2.484 174.290 176.600 0.289 0.000 0.932 43 K CA -1.735 54.591 56.287 0.064 0.000 0.799 43 K CB 2.851 35.360 32.500 0.014 0.000 1.154 43 K HN -0.059 nan 8.250 nan 0.000 0.425 44 P HA 0.133 nan 4.420 nan 0.000 0.271 44 P C -0.908 176.473 177.300 0.134 0.000 1.216 44 P CA -0.209 63.050 63.100 0.265 0.000 0.776 44 P CB 0.879 32.711 31.700 0.219 0.000 0.881 48 G N 0.635 109.135 108.800 -0.500 0.000 2.453 48 G HA2 0.841 4.836 3.960 0.059 0.000 0.323 48 G HA3 0.841 4.836 3.960 0.059 0.000 0.323 48 G C -0.662 173.940 174.900 -0.496 0.000 1.198 48 G CA -0.382 44.078 45.100 -1.068 0.000 0.959 48 G HN 1.186 nan 8.290 nan 0.000 0.482 49 G N -0.442 108.110 108.800 -0.414 0.000 3.166 49 G HA2 0.427 4.422 3.960 0.059 0.000 0.267 49 G HA3 0.427 4.422 3.960 0.059 0.000 0.267 49 G C 0.550 175.342 174.900 -0.180 0.000 1.256 49 G CA -0.318 44.646 45.100 -0.226 0.000 0.859 49 G HN 0.607 nan 8.290 nan 0.000 0.590 50 I N 0.673 121.176 120.570 -0.111 0.000 2.361 50 I HA 0.070 4.275 4.170 0.059 0.000 0.251 50 I C 2.267 178.346 176.117 -0.064 0.000 1.133 50 I CA 2.260 63.515 61.300 -0.075 0.000 1.413 50 I CB -0.109 37.859 38.000 -0.054 0.000 1.073 50 I HN 0.454 nan 8.210 nan 0.000 0.424 51 G N -1.042 107.717 108.800 -0.068 0.000 3.126 51 G HA2 0.538 4.533 3.960 0.059 0.000 0.224 51 G HA3 0.538 4.533 3.960 0.059 0.000 0.224 51 G C 0.674 175.558 174.900 -0.026 0.000 1.142 51 G CA 0.398 45.476 45.100 -0.038 0.000 0.759 51 G HN 0.806 nan 8.290 nan 0.000 0.550 52 G N -0.743 108.012 108.800 -0.075 0.000 2.270 52 G HA2 0.181 4.176 3.960 0.059 0.000 0.268 52 G HA3 0.181 4.176 3.960 0.059 0.000 0.268 52 G C -1.336 173.455 174.900 -0.182 0.000 1.312 52 G CA -1.071 44.020 45.100 -0.016 0.000 1.050 52 G HN 0.162 nan 8.290 nan 0.000 0.474 53 F N 1.000 120.950 119.950 -0.000 0.000 2.458 53 F HA 0.812 5.346 4.527 0.011 0.000 0.330 53 F C 1.002 176.802 175.800 0.000 0.000 1.082 53 F CA -0.462 57.539 58.000 0.001 0.000 0.995 53 F CB 1.842 40.843 39.000 0.003 0.000 1.170 53 F HN 0.634 nan 8.300 nan 0.000 0.478 54 I N -1.060 119.593 120.570 0.137 0.000 3.002 54 I HA 0.621 4.826 4.170 0.059 0.000 0.310 54 I C -1.369 174.807 176.117 0.097 0.000 1.087 54 I CA -1.250 60.102 61.300 0.087 0.000 1.017 54 I CB 2.376 40.392 38.000 0.026 0.000 1.226 54 I HN 0.400 nan 8.210 nan 0.000 0.443 55 K N 3.019 123.457 120.400 0.064 0.000 2.172 55 K HA 0.655 5.010 4.320 0.059 0.000 0.276 55 K C -0.645 175.966 176.600 0.017 0.000 1.013 55 K CA -0.663 55.655 56.287 0.052 0.000 0.913 55 K CB 2.019 34.546 32.500 0.044 0.000 1.055 55 K HN 0.583 nan 8.250 nan 0.000 0.461 56 V N -0.584 119.339 119.914 0.015 0.000 3.130 56 V HA 0.565 4.720 4.120 0.059 0.000 0.310 56 V C -0.932 175.129 176.094 -0.054 0.000 1.158 56 V CA -1.379 60.904 62.300 -0.027 0.000 1.029 56 V CB 1.929 33.752 31.823 -0.001 0.000 1.057 56 V HN 0.676 nan 8.190 nan 0.000 0.436 57 R N 1.553 121.956 120.500 -0.161 0.000 2.265 57 R HA 0.487 4.862 4.340 0.059 0.000 0.319 57 R C -0.585 175.679 176.300 -0.060 0.000 1.006 57 R CA -0.400 55.545 56.100 -0.259 0.000 0.880 57 R CB 1.631 31.407 30.300 -0.874 0.000 1.077 57 R HN 0.879 nan 8.270 nan 0.000 0.454 58 Q N 3.385 123.200 119.800 0.025 0.000 2.331 58 Q HA 0.199 4.575 4.340 0.059 0.000 0.257 58 Q C -1.447 174.553 176.000 -0.000 0.000 0.957 58 Q CA -0.415 55.424 55.803 0.060 0.000 0.923 58 Q CB 0.711 29.493 28.738 0.074 0.000 1.212 58 Q HN 0.514 nan 8.270 nan 0.000 0.443 59 Y N 2.359 122.723 120.300 0.108 0.000 2.352 59 Y HA 0.317 4.903 4.550 0.060 0.000 0.339 59 Y C -0.258 175.685 175.900 0.072 0.000 0.992 59 Y CA -0.784 57.383 58.100 0.111 0.000 1.100 59 Y CB 1.561 40.070 38.460 0.081 0.000 1.192 59 Y HN 0.593 nan 8.280 nan 0.000 0.458 60 D N 2.681 123.202 120.400 0.202 0.000 2.217 60 D HA 0.188 4.863 4.640 0.059 0.000 0.248 60 D C -0.281 176.088 176.300 0.116 0.000 1.008 60 D CA -0.157 53.919 54.000 0.127 0.000 0.914 60 D CB 1.290 42.141 40.800 0.084 0.000 1.182 60 D HN 0.473 nan 8.370 nan 0.000 0.451 61 Q N 0.236 120.085 119.800 0.081 0.000 2.478 61 Q HA -0.154 4.221 4.340 0.059 0.000 0.286 61 Q C -0.688 175.347 176.000 0.059 0.000 1.299 61 Q CA 0.590 56.430 55.803 0.061 0.000 0.826 61 Q CB -1.126 27.645 28.738 0.055 0.000 1.199 61 Q HN 0.438 nan 8.270 nan 0.000 0.451 62 I N 1.301 121.905 120.570 0.057 0.000 2.315 62 I HA 0.283 4.488 4.170 0.059 0.000 0.291 62 I C -1.879 174.249 176.117 0.019 0.000 1.006 62 I CA -2.287 59.033 61.300 0.034 0.000 1.265 62 I CB 1.001 39.012 38.000 0.019 0.000 1.387 62 I HN -0.154 nan 8.210 nan 0.000 0.475 63 P HA 0.214 nan 4.420 nan 0.000 0.276 63 P C -0.792 176.509 177.300 0.001 0.000 1.235 63 P CA -0.062 63.043 63.100 0.009 0.000 0.772 63 P CB 0.842 32.546 31.700 0.007 0.000 0.871 64 V N 3.076 122.994 119.914 0.007 0.000 2.623 64 V HA 0.309 4.465 4.120 0.059 0.000 0.304 64 V C -0.113 175.990 176.094 0.015 0.000 1.054 64 V CA -0.613 61.690 62.300 0.005 0.000 0.882 64 V CB 1.924 33.749 31.823 0.004 0.000 1.002 64 V HN 0.446 nan 8.190 nan 0.000 0.424 65 E N 4.021 124.230 120.200 0.015 0.000 2.134 65 E HA 0.695 5.080 4.350 0.059 0.000 0.278 65 E C -1.068 175.554 176.600 0.036 0.000 0.959 65 E CA -0.304 56.113 56.400 0.028 0.000 0.783 65 E CB 1.189 30.900 29.700 0.017 0.000 1.095 65 E HN 0.621 nan 8.360 nan 0.000 0.399 69 H N 1.069 120.139 119.070 0.000 0.000 2.459 69 H HA 0.582 5.173 4.556 0.059 0.000 0.332 69 H C -0.065 175.263 175.328 0.000 0.000 1.094 69 H CA -0.230 55.818 56.048 0.001 0.000 1.224 69 H CB 1.443 31.206 29.762 0.001 0.000 1.449 69 H HN -0.025 nan 8.280 nan 0.000 0.484 70 K N 1.725 122.176 120.400 0.085 0.000 2.218 70 K HA 0.693 5.048 4.320 0.059 0.000 0.276 70 K C -0.571 176.064 176.600 0.057 0.000 1.022 70 K CA -0.521 55.797 56.287 0.051 0.000 0.946 70 K CB 1.170 33.684 32.500 0.023 0.000 1.000 70 K HN 0.670 nan 8.250 nan 0.000 0.468 71 A N 3.121 125.966 122.820 0.041 0.000 2.498 71 A HA 0.742 5.097 4.320 0.059 0.000 0.298 71 A C -1.146 176.453 177.584 0.025 0.000 1.075 71 A CA -0.808 51.249 52.037 0.033 0.000 0.714 71 A CB 0.970 19.988 19.000 0.030 0.000 1.299 71 A HN 0.673 nan 8.150 nan 0.000 0.407 72 I N 1.233 121.818 120.570 0.025 0.000 2.497 72 I HA 0.638 4.844 4.170 0.059 0.000 0.284 72 I C 0.393 176.527 176.117 0.028 0.000 1.060 72 I CA -0.110 61.205 61.300 0.025 0.000 1.071 72 I CB 2.006 40.021 38.000 0.024 0.000 1.216 72 I HN 1.003 nan 8.210 nan 0.000 0.442 73 G N 3.276 112.096 108.800 0.033 0.000 2.428 73 G HA2 0.331 4.326 3.960 0.059 0.000 0.305 73 G HA3 0.331 4.326 3.960 0.059 0.000 0.305 73 G C -1.241 173.690 174.900 0.051 0.000 1.260 73 G CA -0.448 44.675 45.100 0.038 0.000 0.853 73 G HN 0.274 nan 8.290 nan 0.000 0.480 74 T N 0.426 115.013 114.554 0.053 0.000 2.851 74 T HA 0.508 4.893 4.350 0.059 0.000 0.298 74 T C -0.227 174.515 174.700 0.070 0.000 0.977 74 T CA 0.062 62.206 62.100 0.073 0.000 1.126 74 T CB 1.283 70.190 68.868 0.065 0.000 0.916 74 T HN 0.527 nan 8.240 nan 0.000 0.529 75 V N 5.199 125.174 119.914 0.102 0.000 2.487 75 V HA 0.415 4.570 4.120 0.059 0.000 0.298 75 V C -0.167 176.007 176.094 0.133 0.000 1.028 75 V CA -0.880 61.469 62.300 0.083 0.000 0.860 75 V CB 1.559 33.406 31.823 0.040 0.000 0.991 75 V HN 0.715 nan 8.190 nan 0.000 0.427 76 L N 5.150 126.423 121.223 0.084 0.000 2.307 76 L HA 0.660 5.035 4.340 0.059 0.000 0.282 76 L C -0.573 176.329 176.870 0.055 0.000 1.051 76 L CA -0.723 54.165 54.840 0.081 0.000 0.804 76 L CB 1.726 43.812 42.059 0.044 0.000 1.197 76 L HN 0.330 nan 8.230 nan 0.000 0.431 77 V N 2.222 122.169 119.914 0.055 0.000 2.448 77 V HA 0.929 5.084 4.120 0.059 0.000 0.295 77 V C 0.372 176.435 176.094 -0.051 0.000 1.025 77 V CA -0.186 62.114 62.300 0.000 0.000 0.859 77 V CB 1.287 33.124 31.823 0.023 0.000 0.988 77 V HN 1.027 nan 8.190 nan 0.000 0.431 78 G N 5.286 114.057 108.800 -0.049 0.000 2.341 78 G HA2 0.398 4.393 3.960 0.059 0.000 0.299 78 G HA3 0.398 4.393 3.960 0.059 0.000 0.299 78 G C -3.105 171.771 174.900 -0.038 0.000 1.274 78 G CA -0.448 44.620 45.100 -0.054 0.000 0.853 78 G HN 0.385 nan 8.290 nan 0.000 0.493 79 P HA 0.192 nan 4.420 nan 0.000 0.228 79 P C 0.300 177.587 177.300 -0.022 0.000 1.748 79 P CA 0.260 63.346 63.100 -0.024 0.000 0.909 79 P CB -0.157 31.532 31.700 -0.017 0.000 1.882 80 T N 1.639 116.178 114.554 -0.025 0.000 2.907 80 T HA 0.220 4.606 4.350 0.059 0.000 0.298 80 T C -1.130 173.556 174.700 -0.024 0.000 1.017 80 T CA -1.415 60.669 62.100 -0.026 0.000 1.118 80 T CB 0.436 69.288 68.868 -0.027 0.000 0.948 80 T HN 0.024 nan 8.240 nan 0.000 0.531 81 P HA 0.106 nan 4.420 nan 0.000 0.218 81 P C -0.453 176.835 177.300 -0.020 0.000 1.149 81 P CA 0.486 63.573 63.100 -0.021 0.000 0.817 81 P CB 0.222 31.909 31.700 -0.022 0.000 0.785 82 V N 0.026 119.927 119.914 -0.022 0.000 2.808 82 V HA 0.228 4.383 4.120 0.059 0.000 0.308 82 V C -0.483 175.598 176.094 -0.022 0.000 1.099 82 V CA -1.122 61.166 62.300 -0.020 0.000 0.920 82 V CB 2.031 33.842 31.823 -0.021 0.000 1.014 82 V HN -0.129 nan 8.190 nan 0.000 0.425 83 N N 4.889 123.577 118.700 -0.020 0.000 2.468 83 N HA 0.374 5.149 4.740 0.059 0.000 0.265 83 N C -0.468 175.031 175.510 -0.019 0.000 1.199 83 N CA 0.188 53.225 53.050 -0.021 0.000 0.928 83 N CB 0.774 39.249 38.487 -0.020 0.000 1.059 83 N HN 0.769 nan 8.380 nan 0.000 0.467 84 I N -0.981 119.578 120.570 -0.019 0.000 2.582 84 I HA 0.485 4.690 4.170 0.059 0.000 0.292 84 I C -0.766 175.341 176.117 -0.016 0.000 1.066 84 I CA -1.011 60.278 61.300 -0.019 0.000 1.053 84 I CB 1.830 39.817 38.000 -0.022 0.000 1.241 84 I HN 0.040 nan 8.210 nan 0.000 0.421 85 I N 5.149 125.710 120.570 -0.015 0.000 2.297 85 I HA 0.469 4.674 4.170 0.059 0.000 0.291 85 I C 0.911 177.020 176.117 -0.014 0.000 1.033 85 I CA 0.144 61.437 61.300 -0.013 0.000 1.253 85 I CB 0.531 38.523 38.000 -0.013 0.000 1.396 85 I HN 0.893 nan 8.210 nan 0.000 0.476 86 G N 5.755 114.549 108.800 -0.010 0.000 2.613 86 G HA2 0.407 4.403 3.960 0.059 0.000 0.303 86 G HA3 0.407 4.403 3.960 0.059 0.000 0.303 86 G C 0.839 175.735 174.900 -0.007 0.000 1.312 86 G CA -0.541 44.553 45.100 -0.010 0.000 1.036 86 G HN 0.556 nan 8.290 nan 0.000 0.513 87 R N 0.118 120.615 120.500 -0.006 0.000 2.152 87 R HA -0.121 4.255 4.340 0.059 0.000 0.232 87 R C 2.399 178.699 176.300 0.000 0.000 1.117 87 R CA 1.356 57.454 56.100 -0.004 0.000 0.981 87 R CB -0.159 30.139 30.300 -0.003 0.000 0.870 87 R HN 0.695 nan 8.270 nan 0.000 0.451 88 N N 1.364 120.067 118.700 0.005 0.000 2.149 88 N HA -0.198 4.577 4.740 0.059 0.000 0.188 88 N C 1.560 177.076 175.510 0.010 0.000 1.019 88 N CA 1.517 54.573 53.050 0.010 0.000 0.857 88 N CB -0.295 38.202 38.487 0.016 0.000 0.997 88 N HN 0.295 nan 8.380 nan 0.000 0.426 89 L N -0.162 121.065 121.223 0.007 0.000 2.357 89 L HA 0.195 4.570 4.340 0.059 0.000 0.211 89 L C 2.490 179.359 176.870 -0.002 0.000 1.075 89 L CA 0.050 54.894 54.840 0.006 0.000 0.830 89 L CB -0.228 41.836 42.059 0.007 0.000 0.996 89 L HN -0.003 nan 8.230 nan 0.000 0.467 90 L N 0.267 121.484 121.223 -0.009 0.000 2.079 90 L HA -0.203 4.172 4.340 0.059 0.000 0.210 90 L C 2.842 179.701 176.870 -0.017 0.000 1.081 90 L CA 2.016 56.844 54.840 -0.020 0.000 0.752 90 L CB -1.084 40.962 42.059 -0.022 0.000 0.896 90 L HN 0.447 nan 8.230 nan 0.000 0.433 91 T N -3.367 111.182 114.554 -0.008 0.000 2.833 91 T HA -0.218 4.167 4.350 0.059 0.000 0.269 91 T C 1.756 176.456 174.700 0.001 0.000 1.054 91 T CA 1.005 63.103 62.100 -0.004 0.000 1.135 91 T CB -0.292 68.577 68.868 0.001 0.000 0.869 91 T HN 0.399 nan 8.240 nan 0.000 0.466 92 Q N 0.988 120.792 119.800 0.006 0.000 2.167 92 Q HA 0.087 4.463 4.340 0.059 0.000 0.202 92 Q C 2.397 178.411 176.000 0.023 0.000 0.970 92 Q CA 1.376 57.188 55.803 0.016 0.000 0.855 92 Q CB -0.438 28.312 28.738 0.021 0.000 0.911 92 Q HN 0.841 nan 8.270 nan 0.000 0.438 93 I N -3.217 117.358 120.570 0.009 0.000 3.793 93 I HA 0.316 4.522 4.170 0.059 0.000 0.315 93 I C 0.756 176.853 176.117 -0.032 0.000 1.275 93 I CA 0.291 61.592 61.300 0.000 0.000 1.214 93 I CB -0.362 37.605 38.000 -0.054 0.000 1.018 93 I HN 0.087 nan 8.210 nan 0.000 0.439 97 L N 1.746 122.979 121.223 0.017 0.000 2.325 97 L HA 0.656 5.031 4.340 0.059 0.000 0.279 97 L C 0.061 176.967 176.870 0.059 0.000 1.054 97 L CA -0.859 54.014 54.840 0.054 0.000 0.804 97 L CB 1.063 43.179 42.059 0.095 0.000 1.200 97 L HN 0.651 nan 8.230 nan 0.000 0.436 98 N N 3.072 121.827 118.700 0.091 0.000 2.287 98 N HA 0.640 5.415 4.740 0.059 0.000 0.289 98 N C -1.285 174.322 175.510 0.161 0.000 1.066 98 N CA -0.336 52.732 53.050 0.030 0.000 0.841 98 N CB 2.935 41.420 38.487 -0.003 0.000 1.599 98 N HN 0.432 nan 8.380 nan 0.000 0.476 99 F N 0.000 119.937 119.950 -0.022 0.000 2.286 99 F HA 0.000 4.562 4.527 0.058 0.000 0.279 99 F CA 0.000 57.987 58.000 -0.021 0.000 1.383 99 F CB 0.000 38.981 39.000 -0.032 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574