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 1ru0_1_A DATA FIRST_RESID 4 DATA SEQUENCE DAQWLTAEER DQLIPGLKAA GWSELSERDA IYKEFSFKNF NQAFGFMSRV DATA SEQUENCE ALQAEKMNHH PEWFNVYNKV QITLTSHDCG GLTKRDVKLA QFIEKAAASL 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 4 D HA 0.000 nan 4.640 nan 0.000 0.175 4 D C 0.000 176.250 176.300 -0.084 0.000 2.045 4 D CA 0.000 53.956 54.000 -0.073 0.000 0.868 4 D CB 0.000 nan 40.800 nan 0.000 0.688 5 A N -0.100 122.678 122.820 -0.070 0.000 2.348 5 A HA 0.625 4.949 4.320 0.007 0.000 0.224 5 A C 1.450 178.996 177.584 -0.064 0.000 1.227 5 A CA 1.791 53.787 52.037 -0.069 0.000 0.885 5 A CB -0.073 18.885 19.000 -0.071 0.000 0.933 5 A HN 1.651 nan 8.150 nan 0.000 0.506 6 Q N -0.950 118.818 119.800 -0.054 0.000 2.204 6 Q HA 0.522 4.866 4.340 0.007 0.000 0.254 6 Q C -0.475 175.568 176.000 0.073 0.000 0.981 6 Q CA -1.010 54.747 55.803 -0.076 0.000 0.897 6 Q CB 0.251 28.940 28.738 -0.083 0.000 1.273 6 Q HN 0.523 nan 8.270 nan 0.000 0.464 7 W N 0.935 122.221 121.300 -0.022 0.000 2.209 7 W HA 0.294 4.958 4.660 0.007 0.000 0.344 7 W C 0.409 176.915 176.519 -0.021 0.000 1.285 7 W CA -0.893 56.442 57.345 -0.017 0.000 1.267 7 W CB -0.251 29.204 29.460 -0.007 0.000 1.167 7 W HN 0.668 nan 8.180 nan 0.000 0.574 8 L N 2.909 124.252 121.223 0.199 0.000 2.456 8 L HA 0.052 4.396 4.340 0.007 0.000 0.272 8 L C 1.392 178.319 176.870 0.094 0.000 1.189 8 L CA 0.039 54.935 54.840 0.094 0.000 0.846 8 L CB -0.028 42.054 42.059 0.038 0.000 1.111 8 L HN 0.435 nan 8.230 nan 0.000 0.475 9 T N -0.519 114.074 114.554 0.064 0.000 2.816 9 T HA 0.336 4.690 4.350 0.007 0.000 0.282 9 T C 1.181 175.901 174.700 0.034 0.000 0.993 9 T CA -0.215 61.918 62.100 0.056 0.000 0.994 9 T CB 1.454 70.345 68.868 0.038 0.000 1.025 9 T HN 0.638 nan 8.240 nan 0.000 0.529 10 A N 0.623 123.461 122.820 0.030 0.000 1.940 10 A HA -0.074 4.250 4.320 0.007 0.000 0.219 10 A C 2.181 179.772 177.584 0.012 0.000 1.176 10 A CA 1.745 53.792 52.037 0.017 0.000 0.631 10 A CB -1.056 17.954 19.000 0.017 0.000 0.814 10 A HN 0.899 nan 8.150 nan 0.000 0.446 11 E N 0.289 120.497 120.200 0.013 0.000 2.072 11 E HA -0.142 4.212 4.350 0.007 0.000 0.191 11 E C 1.919 178.522 176.600 0.005 0.000 0.985 11 E CA 1.535 57.940 56.400 0.008 0.000 0.801 11 E CB -0.319 29.386 29.700 0.008 0.000 0.750 11 E HN 0.775 nan 8.360 nan 0.000 0.452 12 E N 0.329 120.534 120.200 0.007 0.000 2.106 12 E HA -0.124 4.231 4.350 0.007 0.000 0.192 12 E C 2.130 178.729 176.600 -0.002 0.000 0.984 12 E CA 0.727 57.128 56.400 0.002 0.000 0.806 12 E CB -0.107 29.596 29.700 0.005 0.000 0.750 12 E HN 0.152 nan 8.360 nan 0.000 0.458 13 R N 0.436 120.936 120.500 0.000 0.000 2.092 13 R HA -0.124 4.220 4.340 0.007 0.000 0.231 13 R C 2.363 178.661 176.300 -0.003 0.000 1.119 13 R CA 1.617 57.714 56.100 -0.005 0.000 0.970 13 R CB -0.531 29.766 30.300 -0.005 0.000 0.864 13 R HN 0.334 nan 8.270 nan 0.000 0.440 14 D N -0.277 120.123 120.400 -0.000 0.000 2.269 14 D HA -0.103 4.541 4.640 0.007 0.000 0.208 14 D C 1.942 178.242 176.300 0.000 0.000 0.963 14 D CA 1.398 55.398 54.000 0.001 0.000 0.864 14 D CB -0.368 40.433 40.800 0.003 0.000 0.936 14 D HN 0.503 nan 8.370 nan 0.000 0.505 15 Q N -0.964 118.835 119.800 -0.002 0.000 2.384 15 Q HA 0.569 4.913 4.340 0.007 0.000 0.207 15 Q C 2.060 178.055 176.000 -0.008 0.000 0.904 15 Q CA 0.404 56.205 55.803 -0.003 0.000 0.933 15 Q CB -0.055 28.680 28.738 -0.004 0.000 1.077 15 Q HN 0.668 nan 8.270 nan 0.000 0.522 16 L N -1.291 119.925 121.223 -0.012 0.000 2.547 16 L HA 0.266 4.610 4.340 0.007 0.000 0.218 16 L C 2.330 179.184 176.870 -0.027 0.000 1.048 16 L CA 0.260 55.086 54.840 -0.023 0.000 0.859 16 L CB 0.241 42.281 42.059 -0.033 0.000 1.128 16 L HN 0.244 nan 8.230 nan 0.000 0.483 17 I N 0.776 121.334 120.570 -0.019 0.000 2.315 17 I HA -0.131 4.043 4.170 0.007 0.000 0.248 17 I C -0.448 175.674 176.117 0.010 0.000 1.117 17 I CA 1.031 62.325 61.300 -0.011 0.000 1.404 17 I CB -1.229 36.769 38.000 -0.002 0.000 1.071 17 I HN 0.161 nan 8.210 nan 0.000 0.419 18 P HA -0.174 nan 4.420 nan 0.000 0.216 18 P C 1.675 178.992 177.300 0.029 0.000 1.153 18 P CA 1.854 64.967 63.100 0.020 0.000 0.858 18 P CB -0.230 31.478 31.700 0.013 0.000 0.789 19 G N -0.476 108.336 108.800 0.020 0.000 2.418 19 G HA2 -0.220 3.744 3.960 0.007 0.000 0.217 19 G HA3 -0.220 3.744 3.960 0.007 0.000 0.217 19 G C 1.466 176.399 174.900 0.055 0.000 1.158 19 G CA 0.561 45.678 45.100 0.029 0.000 0.771 19 G HN 0.228 nan 8.290 nan 0.000 0.545 20 L N 0.559 121.806 121.223 0.039 0.000 2.093 20 L HA 0.022 4.366 4.340 0.007 0.000 0.208 20 L C 3.499 180.497 176.870 0.213 0.000 1.085 20 L CA 1.484 56.373 54.840 0.082 0.000 0.755 20 L CB -0.546 41.453 42.059 -0.100 0.000 0.904 20 L HN 0.378 nan 8.230 nan 0.000 0.435 21 K N 0.605 121.085 120.400 0.134 0.000 2.057 21 K HA -0.026 4.298 4.320 0.007 0.000 0.207 21 K C 2.204 178.861 176.600 0.095 0.000 1.049 21 K CA 1.409 57.771 56.287 0.125 0.000 0.931 21 K CB -1.189 31.357 32.500 0.078 0.000 0.714 21 K HN 0.408 nan 8.250 nan 0.000 0.440 22 A N 0.729 123.595 122.820 0.077 0.000 2.019 22 A HA 0.322 4.646 4.320 0.007 0.000 0.219 22 A C 2.609 180.227 177.584 0.058 0.000 1.164 22 A CA 1.746 53.814 52.037 0.052 0.000 0.644 22 A CB -0.500 18.524 19.000 0.041 0.000 0.805 22 A HN 0.904 nan 8.150 nan 0.000 0.449 23 A N -2.215 120.673 122.820 0.114 0.000 2.208 23 A HA 0.425 4.749 4.320 0.007 0.000 0.209 23 A C 1.697 179.307 177.584 0.044 0.000 1.161 23 A CA 1.285 53.398 52.037 0.126 0.000 0.782 23 A CB -0.510 18.645 19.000 0.257 0.000 0.816 23 A HN 1.741 nan 8.150 nan 0.000 0.477 24 G N -3.066 105.753 108.800 0.032 0.000 2.192 24 G HA2 -0.200 3.764 3.960 0.007 0.000 0.193 24 G HA3 -0.200 3.764 3.960 0.007 0.000 0.193 24 G C -0.193 174.608 174.900 -0.165 0.000 0.999 24 G CA -0.270 44.753 45.100 -0.128 0.000 0.659 24 G HN 0.324 nan 8.290 nan 0.000 0.503 25 W N 2.055 123.315 121.300 -0.068 0.000 2.251 25 W HA 0.623 5.288 4.660 0.007 0.000 0.329 25 W C 0.899 177.421 176.519 0.004 0.000 1.234 25 W CA 0.409 57.733 57.345 -0.035 0.000 1.228 25 W CB 1.343 30.813 29.460 0.016 0.000 1.135 25 W HN 0.536 nan 8.180 nan 0.000 0.576 26 S N 0.299 116.167 115.700 0.280 0.000 2.568 26 S HA 0.529 5.003 4.470 0.007 0.000 0.293 26 S C -0.952 173.787 174.600 0.231 0.000 1.089 26 S CA -1.252 57.072 58.200 0.208 0.000 0.945 26 S CB 1.767 65.064 63.200 0.162 0.000 1.077 26 S HN 0.509 nan 8.310 nan 0.000 0.485 27 E N 1.562 121.852 120.200 0.150 0.000 2.194 27 E HA 0.304 4.658 4.350 0.007 0.000 0.284 27 E C -0.518 176.140 176.600 0.096 0.000 1.035 27 E CA -0.418 56.051 56.400 0.116 0.000 0.836 27 E CB 0.844 30.581 29.700 0.062 0.000 1.070 27 E HN 0.487 nan 8.360 nan 0.000 0.401 28 L N 2.475 123.757 121.223 0.098 0.000 2.485 28 L HA -0.070 4.274 4.340 0.007 0.000 0.275 28 L C 1.859 178.739 176.870 0.015 0.000 1.207 28 L CA 0.074 54.944 54.840 0.050 0.000 0.855 28 L CB 0.586 42.667 42.059 0.038 0.000 1.114 28 L HN 0.687 nan 8.230 nan 0.000 0.485 29 S N 0.840 116.540 115.700 -0.001 0.000 2.383 29 S HA -0.102 4.372 4.470 0.007 0.000 0.227 29 S C 1.181 175.770 174.600 -0.017 0.000 1.026 29 S CA 0.653 58.847 58.200 -0.009 0.000 0.981 29 S CB -0.023 63.170 63.200 -0.012 0.000 0.818 29 S HN 0.683 nan 8.310 nan 0.000 0.472 30 E N 1.085 121.273 120.200 -0.020 0.000 2.479 30 E HA 0.275 4.629 4.350 0.007 0.000 0.193 30 E C 0.215 176.803 176.600 -0.020 0.000 1.049 30 E CA 0.171 56.559 56.400 -0.020 0.000 0.870 30 E CB 0.343 30.031 29.700 -0.021 0.000 0.944 30 E HN 0.601 nan 8.360 nan 0.000 0.492 31 R N 0.085 120.574 120.500 -0.018 0.000 2.707 31 R HA 0.229 4.573 4.340 0.007 0.000 0.272 31 R C -1.097 175.181 176.300 -0.037 0.000 1.011 31 R CA -0.774 55.313 56.100 -0.021 0.000 0.893 31 R CB 1.023 31.327 30.300 0.007 0.000 1.233 31 R HN -0.205 nan 8.270 nan 0.000 0.464 32 D N 1.428 121.780 120.400 -0.081 0.000 2.517 32 D HA 0.443 5.087 4.640 0.007 0.000 0.220 32 D C -1.227 175.044 176.300 -0.048 0.000 1.158 32 D CA 0.209 54.137 54.000 -0.120 0.000 0.992 32 D CB 0.363 40.990 40.800 -0.288 0.000 1.058 32 D HN 0.625 nan 8.370 nan 0.000 0.516 33 A N 2.705 125.533 122.820 0.013 0.000 2.610 33 A HA 0.658 4.982 4.320 0.007 0.000 0.291 33 A C -0.822 176.842 177.584 0.133 0.000 1.086 33 A CA -0.910 51.173 52.037 0.077 0.000 0.677 33 A CB 0.918 19.981 19.000 0.106 0.000 1.278 33 A HN 0.444 nan 8.150 nan 0.000 0.414 34 I N -1.578 119.109 120.570 0.196 0.000 2.562 34 I HA 0.858 5.033 4.170 0.007 0.000 0.301 34 I C -0.924 175.535 176.117 0.569 0.000 1.003 34 I CA -0.860 60.632 61.300 0.321 0.000 1.127 34 I CB 1.846 39.974 38.000 0.212 0.000 1.304 34 I HN 0.743 nan 8.210 nan 0.000 0.446 35 Y N 4.162 124.738 120.300 0.459 0.000 2.492 35 Y HA 0.675 5.229 4.550 0.008 0.000 0.346 35 Y C -1.326 174.608 175.900 0.058 0.000 0.997 35 Y CA -0.897 57.398 58.100 0.325 0.000 1.025 35 Y CB 1.885 40.446 38.460 0.168 0.000 1.263 35 Y HN 0.816 nan 8.280 nan 0.000 0.454 36 K N 4.353 124.088 120.400 -1.108 0.000 2.557 36 K HA 0.294 4.618 4.320 0.007 0.000 0.261 36 K C -1.983 173.919 176.600 -1.163 0.000 0.932 36 K CA -0.674 54.789 56.287 -1.374 0.000 0.829 36 K CB 1.970 33.242 32.500 -2.046 0.000 1.358 36 K HN 0.841 nan 8.250 nan 0.000 0.430 37 E N 3.779 123.411 120.200 -0.946 0.000 2.166 37 E HA 0.337 4.692 4.350 0.007 0.000 0.275 37 E C -1.443 174.794 176.600 -0.605 0.000 0.941 37 E CA -0.654 55.454 56.400 -0.487 0.000 0.784 37 E CB 0.708 30.267 29.700 -0.234 0.000 1.115 37 E HN 0.309 nan 8.360 nan 0.000 0.399 38 F N 2.017 121.814 119.950 -0.256 0.000 2.443 38 F HA 0.359 4.889 4.527 0.006 0.000 0.335 38 F C 0.404 175.961 175.800 -0.405 0.000 1.104 38 F CA -0.625 57.125 58.000 -0.417 0.000 1.013 38 F CB 2.209 40.928 39.000 -0.469 0.000 1.136 38 F HN 0.230 nan 8.300 nan 0.000 0.470 39 S N 3.371 118.790 115.700 -0.468 0.000 2.519 39 S HA 0.768 5.242 4.470 0.007 0.000 0.309 39 S C -1.002 173.240 174.600 -0.597 0.000 1.100 39 S CA -0.380 57.622 58.200 -0.329 0.000 1.059 39 S CB 0.246 63.336 63.200 -0.182 0.000 1.008 39 S HN 0.386 nan 8.310 nan 0.000 0.478 40 F N 2.172 122.076 119.950 -0.075 0.000 2.631 40 F HA 0.580 5.110 4.527 0.004 0.000 0.350 40 F C 1.722 177.485 175.800 -0.061 0.000 1.080 40 F CA -0.681 57.263 58.000 -0.093 0.000 1.026 40 F CB 0.414 39.332 39.000 -0.136 0.000 1.347 40 F HN 0.573 nan 8.300 nan 0.000 0.501 41 K N 0.030 120.521 120.400 0.151 0.000 2.148 41 K HA 0.076 4.400 4.320 0.007 0.000 0.204 41 K C 0.124 176.767 176.600 0.071 0.000 1.050 41 K CA 2.122 58.462 56.287 0.087 0.000 0.942 41 K CB -1.236 31.306 32.500 0.070 0.000 0.724 41 K HN 0.830 nan 8.250 nan 0.000 0.446 42 N N -4.314 114.373 118.700 -0.021 0.000 3.378 42 N HA 0.282 5.027 4.740 0.007 0.000 0.294 42 N C 0.105 175.349 175.510 -0.443 0.000 1.544 42 N CA -0.298 52.586 53.050 -0.277 0.000 0.872 42 N CB -0.215 38.236 38.487 -0.059 0.000 1.670 42 N HN -0.096 nan 8.380 nan 0.000 0.551 43 F N 0.632 120.048 119.950 -0.890 0.000 2.186 43 F HA 0.133 4.664 4.527 0.006 0.000 0.299 43 F C 1.884 177.548 175.800 -0.227 0.000 1.090 43 F CA 1.650 59.336 58.000 -0.524 0.000 1.307 43 F CB -0.458 38.306 39.000 -0.392 0.000 1.019 43 F HN 0.721 nan 8.300 nan 0.000 0.489 44 N N 0.051 118.638 118.700 -0.187 0.000 2.061 44 N HA -0.306 4.438 4.740 0.007 0.000 0.193 44 N C 2.062 177.417 175.510 -0.258 0.000 1.030 44 N CA 1.869 54.802 53.050 -0.195 0.000 0.856 44 N CB -0.383 38.074 38.487 -0.050 0.000 1.023 44 N HN 0.541 nan 8.380 nan 0.000 0.424 45 Q N -0.610 119.054 119.800 -0.226 0.000 2.119 45 Q HA -0.072 4.272 4.340 0.007 0.000 0.201 45 Q C 1.954 177.594 176.000 -0.601 0.000 0.972 45 Q CA 1.388 57.035 55.803 -0.259 0.000 0.847 45 Q CB -0.193 28.497 28.738 -0.080 0.000 0.903 45 Q HN 0.526 nan 8.270 nan 0.000 0.433 46 A N 0.082 122.491 122.820 -0.684 0.000 1.877 46 A HA -0.186 4.138 4.320 0.007 0.000 0.216 46 A C 1.801 179.018 177.584 -0.612 0.000 1.186 46 A CA 1.243 52.735 52.037 -0.907 0.000 0.620 46 A CB -0.886 17.882 19.000 -0.388 0.000 0.822 46 A HN 0.577 nan 8.150 nan 0.000 0.443 47 F N 0.920 120.396 119.950 -0.789 0.000 2.325 47 F HA 0.099 4.629 4.527 0.005 0.000 0.299 47 F C 2.304 177.852 175.800 -0.420 0.000 1.090 47 F CA 0.914 58.504 58.000 -0.684 0.000 1.392 47 F CB -0.472 37.936 39.000 -0.987 0.000 1.053 47 F HN 0.218 nan 8.300 nan 0.000 0.521 48 G N -0.242 108.360 108.800 -0.330 0.000 2.418 48 G HA2 -0.342 3.622 3.960 0.007 0.000 0.217 48 G HA3 -0.342 3.622 3.960 0.007 0.000 0.217 48 G C 1.651 176.399 174.900 -0.254 0.000 1.158 48 G CA 0.891 45.847 45.100 -0.239 0.000 0.771 48 G HN 0.447 nan 8.290 nan 0.000 0.545 49 F N 1.220 120.885 119.950 -0.475 0.000 2.102 49 F HA 0.025 4.555 4.527 0.006 0.000 0.298 49 F C 2.690 178.315 175.800 -0.292 0.000 1.105 49 F CA 1.631 59.394 58.000 -0.394 0.000 1.239 49 F CB -0.201 38.402 39.000 -0.662 0.000 0.991 49 F HN 0.073 nan 8.300 nan 0.000 0.474 50 M N 0.403 119.653 119.600 -0.583 0.000 2.149 50 M HA -0.202 4.283 4.480 0.007 0.000 0.261 50 M C 2.431 178.449 176.300 -0.470 0.000 1.064 50 M CA 1.930 56.851 55.300 -0.632 0.000 1.102 50 M CB -0.657 31.368 32.600 -0.959 0.000 1.369 50 M HN 0.432 nan 8.290 nan 0.000 0.408 51 S N 0.365 115.703 115.700 -0.603 0.000 2.383 51 S HA -0.109 4.365 4.470 0.007 0.000 0.227 51 S C 1.902 176.394 174.600 -0.180 0.000 1.026 51 S CA 0.829 58.802 58.200 -0.379 0.000 0.981 51 S CB -0.491 62.512 63.200 -0.329 0.000 0.818 51 S HN 0.468 nan 8.310 nan 0.000 0.472 52 R N 0.571 120.975 120.500 -0.160 0.000 2.075 52 R HA 0.048 4.393 4.340 0.007 0.000 0.232 52 R C 2.335 178.672 176.300 0.061 0.000 1.126 52 R CA 1.380 57.478 56.100 -0.004 0.000 0.963 52 R CB -0.744 29.588 30.300 0.053 0.000 0.858 52 R HN 0.363 nan 8.270 nan 0.000 0.435 53 V N 1.051 120.933 119.914 -0.053 0.000 2.427 53 V HA -0.211 3.913 4.120 0.007 0.000 0.248 53 V C 2.448 178.474 176.094 -0.113 0.000 1.051 53 V CA 1.871 64.152 62.300 -0.033 0.000 1.048 53 V CB -0.641 31.062 31.823 -0.199 0.000 0.666 53 V HN 0.379 nan 8.190 nan 0.000 0.456 54 A N -0.159 122.652 122.820 -0.015 0.000 1.902 54 A HA -0.156 4.168 4.320 0.007 0.000 0.217 54 A C 2.223 179.761 177.584 -0.077 0.000 1.181 54 A CA 1.740 53.780 52.037 0.006 0.000 0.623 54 A CB -0.514 18.533 19.000 0.077 0.000 0.818 54 A HN 0.495 nan 8.150 nan 0.000 0.443 55 L N -1.229 119.933 121.223 -0.102 0.000 2.017 55 L HA -0.238 4.106 4.340 0.007 0.000 0.208 55 L C 2.874 179.605 176.870 -0.231 0.000 1.073 55 L CA 1.784 56.548 54.840 -0.127 0.000 0.745 55 L CB -0.426 41.572 42.059 -0.101 0.000 0.894 55 L HN 0.446 nan 8.230 nan 0.000 0.432 56 Q N -0.008 119.559 119.800 -0.389 0.000 2.119 56 Q HA -0.146 4.198 4.340 0.007 0.000 0.201 56 Q C 2.172 177.926 176.000 -0.409 0.000 0.972 56 Q CA 1.819 57.262 55.803 -0.599 0.000 0.847 56 Q CB -0.218 27.758 28.738 -1.270 0.000 0.903 56 Q HN 0.443 nan 8.270 nan 0.000 0.433 57 A N 0.384 122.994 122.820 -0.349 0.000 1.908 57 A HA -0.184 4.140 4.320 0.007 0.000 0.218 57 A C 1.941 179.286 177.584 -0.399 0.000 1.181 57 A CA 1.693 53.486 52.037 -0.407 0.000 0.627 57 A CB -0.506 18.254 19.000 -0.400 0.000 0.818 57 A HN 0.357 nan 8.150 nan 0.000 0.445 58 E N -0.399 119.670 120.200 -0.218 0.000 2.158 58 E HA -0.124 4.230 4.350 0.007 0.000 0.191 58 E C 1.951 178.478 176.600 -0.123 0.000 0.982 58 E CA 1.051 57.385 56.400 -0.110 0.000 0.823 58 E CB -0.217 29.469 29.700 -0.025 0.000 0.766 58 E HN 0.750 nan 8.360 nan 0.000 0.468 59 K N 1.031 121.332 120.400 -0.165 0.000 2.057 59 K HA -0.095 4.229 4.320 0.007 0.000 0.207 59 K C 2.115 178.630 176.600 -0.141 0.000 1.049 59 K CA 1.573 57.771 56.287 -0.149 0.000 0.931 59 K CB -0.024 32.360 32.500 -0.192 0.000 0.714 59 K HN 0.125 nan 8.250 nan 0.000 0.440 60 M N -1.314 118.179 119.600 -0.178 0.000 2.428 60 M HA 0.125 4.609 4.480 0.007 0.000 0.239 60 M C -0.022 176.212 176.300 -0.111 0.000 1.121 60 M CA 0.601 55.816 55.300 -0.142 0.000 1.019 60 M CB -0.066 32.441 32.600 -0.155 0.000 1.485 60 M HN 0.161 nan 8.290 nan 0.000 0.484 61 N N 1.603 120.219 118.700 -0.139 0.000 2.738 61 N HA -0.243 4.501 4.740 0.007 0.000 0.249 61 N C -1.077 174.393 175.510 -0.067 0.000 1.047 61 N CA 0.437 53.435 53.050 -0.086 0.000 0.707 61 N CB -0.837 37.654 38.487 0.006 0.000 0.937 61 N HN 0.775 nan 8.380 nan 0.000 0.545 62 H N -0.282 118.531 119.070 -0.428 0.000 2.877 62 H HA 0.465 5.025 4.556 0.007 0.000 0.347 62 H C -1.263 173.756 175.328 -0.514 0.000 1.042 62 H CA -0.359 55.511 56.048 -0.296 0.000 1.276 62 H CB 0.850 30.502 29.762 -0.184 0.000 1.681 62 H HN 0.294 nan 8.280 nan 0.000 0.521 63 H N 4.109 122.940 119.070 -0.398 0.000 2.569 63 H HA 0.418 4.978 4.556 0.007 0.000 0.357 63 H C -2.202 172.905 175.328 -0.369 0.000 1.153 63 H CA -1.726 54.129 56.048 -0.323 0.000 1.193 63 H CB 1.409 31.051 29.762 -0.201 0.000 1.602 63 H HN 0.486 nan 8.280 nan 0.000 0.523 64 P HA 0.231 nan 4.420 nan 0.000 0.281 64 P C -0.817 176.325 177.300 -0.263 0.000 1.264 64 P CA -0.760 62.139 63.100 -0.334 0.000 0.824 64 P CB 1.691 33.040 31.700 -0.585 0.000 1.092 65 E N 0.680 120.861 120.200 -0.033 0.000 2.156 65 E HA 0.413 4.767 4.350 0.007 0.000 0.279 65 E C -0.981 175.818 176.600 0.333 0.000 0.965 65 E CA -0.393 56.093 56.400 0.143 0.000 0.789 65 E CB 0.836 30.643 29.700 0.178 0.000 1.098 65 E HN 0.400 nan 8.360 nan 0.000 0.397 66 W N 3.169 124.606 121.300 0.228 0.000 3.296 66 W HA 0.544 5.208 4.660 0.007 0.000 0.314 66 W C -2.131 174.590 176.519 0.337 0.000 1.238 66 W CA -1.761 55.753 57.345 0.282 0.000 1.193 66 W CB -0.264 29.338 29.460 0.236 0.000 1.383 66 W HN 0.337 nan 8.180 nan 0.000 0.545 67 F N 3.887 124.059 119.950 0.370 0.000 2.520 67 F HA 0.570 5.102 4.527 0.008 0.000 0.322 67 F C -0.691 175.208 175.800 0.166 0.000 1.103 67 F CA -0.955 57.175 58.000 0.215 0.000 0.926 67 F CB 1.457 40.584 39.000 0.213 0.000 1.154 67 F HN 0.506 nan 8.300 nan 0.000 0.453 68 N N 4.971 123.313 118.700 -0.597 0.000 2.249 68 N HA 0.604 5.348 4.740 0.007 0.000 0.296 68 N C -2.369 172.803 175.510 -0.564 0.000 1.051 68 N CA -0.396 52.415 53.050 -0.398 0.000 0.815 68 N CB 2.402 40.785 38.487 -0.173 0.000 1.487 68 N HN 0.468 nan 8.380 nan 0.000 0.475 69 V N 5.209 124.971 119.914 -0.253 0.000 2.509 69 V HA 0.252 4.376 4.120 0.007 0.000 0.289 69 V C -0.008 176.171 176.094 0.142 0.000 1.026 69 V CA -0.428 61.810 62.300 -0.104 0.000 0.872 69 V CB 0.207 32.008 31.823 -0.037 0.000 1.017 69 V HN 0.927 nan 8.190 nan 0.000 0.436 70 Y N 4.939 125.244 120.300 0.008 0.000 2.798 70 Y HA -0.460 4.094 4.550 0.005 0.000 0.472 70 Y C 1.820 177.887 175.900 0.279 0.000 1.128 70 Y CA 2.665 60.837 58.100 0.120 0.000 2.775 70 Y CB -0.612 37.875 38.460 0.046 0.000 1.152 70 Y HN 0.790 nan 8.280 nan 0.000 0.616 71 N N 1.424 120.143 118.700 0.033 0.000 2.336 71 N HA 0.052 4.796 4.740 0.007 0.000 0.189 71 N C -0.732 174.906 175.510 0.213 0.000 1.113 71 N CA 0.612 53.673 53.050 0.019 0.000 0.858 71 N CB 0.041 38.545 38.487 0.029 0.000 0.970 71 N HN 0.317 nan 8.380 nan 0.000 0.471 72 K N 0.951 121.475 120.400 0.205 0.000 2.206 72 K HA 0.425 4.749 4.320 0.007 0.000 0.264 72 K C -0.895 175.838 176.600 0.222 0.000 0.967 72 K CA -0.766 55.645 56.287 0.206 0.000 0.844 72 K CB 2.867 35.474 32.500 0.177 0.000 1.099 72 K HN -0.162 nan 8.250 nan 0.000 0.441 73 V N 3.509 123.606 119.914 0.306 0.000 2.409 73 V HA 0.237 4.361 4.120 0.007 0.000 0.290 73 V C -0.484 175.859 176.094 0.414 0.000 1.017 73 V CA -0.889 61.625 62.300 0.356 0.000 0.841 73 V CB 1.504 33.622 31.823 0.492 0.000 1.003 73 V HN 0.609 nan 8.190 nan 0.000 0.426 74 Q N 4.968 125.020 119.800 0.420 0.000 2.314 74 Q HA 0.672 5.016 4.340 0.007 0.000 0.259 74 Q C -0.981 175.332 176.000 0.522 0.000 0.951 74 Q CA -0.234 55.820 55.803 0.419 0.000 0.909 74 Q CB 2.416 31.495 28.738 0.569 0.000 1.236 74 Q HN 0.659 nan 8.270 nan 0.000 0.444 75 I N 1.789 122.599 120.570 0.400 0.000 2.433 75 I HA 0.373 4.547 4.170 0.007 0.000 0.292 75 I C -0.406 176.025 176.117 0.523 0.000 1.001 75 I CA -0.611 60.991 61.300 0.504 0.000 1.119 75 I CB 2.216 40.554 38.000 0.565 0.000 1.289 75 I HN 0.443 nan 8.210 nan 0.000 0.438 76 T N 7.092 121.948 114.554 0.504 0.000 2.812 76 T HA 0.592 4.946 4.350 0.007 0.000 0.282 76 T C -0.390 174.504 174.700 0.323 0.000 0.990 76 T CA -0.475 61.907 62.100 0.471 0.000 0.960 76 T CB 1.161 70.252 68.868 0.371 0.000 0.948 76 T HN 0.273 nan 8.240 nan 0.000 0.438 77 L N 2.929 124.337 121.223 0.308 0.000 2.333 77 L HA 0.822 5.166 4.340 0.007 0.000 0.280 77 L C 0.224 177.180 176.870 0.143 0.000 1.004 77 L CA -0.584 54.360 54.840 0.173 0.000 0.820 77 L CB 1.933 44.052 42.059 0.100 0.000 1.247 77 L HN 0.625 nan 8.230 nan 0.000 0.416 78 T N 0.612 115.246 114.554 0.134 0.000 2.786 78 T HA 0.342 4.696 4.350 0.007 0.000 0.316 78 T C -1.330 173.473 174.700 0.171 0.000 1.503 78 T CA -0.408 61.777 62.100 0.140 0.000 1.019 78 T CB 1.765 70.703 68.868 0.117 0.000 1.415 78 T HN 0.419 nan 8.240 nan 0.000 0.496 79 S N 1.753 117.573 115.700 0.201 0.000 2.474 79 S HA 0.223 4.697 4.470 0.007 0.000 0.320 79 S C 0.856 175.533 174.600 0.128 0.000 1.067 79 S CA -0.514 57.807 58.200 0.202 0.000 1.127 79 S CB 0.474 63.817 63.200 0.240 0.000 0.971 79 S HN 0.880 nan 8.310 nan 0.000 0.472 80 H N 2.267 121.405 119.070 0.113 0.000 2.489 80 H HA -0.099 4.462 4.556 0.007 0.000 0.293 80 H C 1.261 176.649 175.328 0.100 0.000 1.066 80 H CA 1.875 57.981 56.048 0.096 0.000 1.305 80 H CB -0.274 29.521 29.762 0.055 0.000 1.386 80 H HN 0.569 nan 8.280 nan 0.000 0.551 81 D N 0.150 120.267 120.400 -0.471 0.000 2.350 81 D HA -0.138 4.506 4.640 0.007 0.000 0.216 81 D C 1.511 177.782 176.300 -0.047 0.000 0.968 81 D CA 1.009 54.865 54.000 -0.239 0.000 0.894 81 D CB -0.626 40.012 40.800 -0.269 0.000 0.909 81 D HN 0.708 nan 8.370 nan 0.000 0.520 82 C N -3.633 115.688 119.300 0.035 0.000 3.882 82 C HA 0.772 5.236 4.460 0.007 0.000 0.340 82 C C 1.672 176.878 174.990 0.360 0.000 1.563 82 C CA -0.082 58.972 59.018 0.062 0.000 1.870 82 C CB -0.128 27.555 27.740 -0.095 0.000 2.795 82 C HN 0.422 nan 8.230 nan 0.000 0.692 83 G N 0.579 109.590 108.800 0.352 0.000 2.198 83 G HA2 0.383 4.347 3.960 0.007 0.000 0.257 83 G HA3 0.383 4.347 3.960 0.007 0.000 0.257 83 G C 0.340 175.455 174.900 0.357 0.000 1.042 83 G CA 0.335 45.651 45.100 0.360 0.000 0.791 83 G HN 1.903 nan 8.290 nan 0.000 0.502 84 G N -1.797 107.227 108.800 0.373 0.000 2.548 84 G HA2 0.657 4.621 3.960 0.007 0.000 0.301 84 G HA3 0.657 4.621 3.960 0.007 0.000 0.301 84 G C -1.170 173.775 174.900 0.075 0.000 1.349 84 G CA -0.480 44.578 45.100 -0.069 0.000 0.792 84 G HN 0.992 nan 8.290 nan 0.000 0.481 85 L N 1.578 122.767 121.223 -0.057 0.000 2.331 85 L HA 0.660 5.005 4.340 0.007 0.000 0.278 85 L C 1.031 177.960 176.870 0.099 0.000 1.106 85 L CA 0.258 55.114 54.840 0.027 0.000 0.824 85 L CB 0.986 43.026 42.059 -0.031 0.000 1.142 85 L HN 0.937 nan 8.230 nan 0.000 0.443 86 T N 0.189 114.788 114.554 0.075 0.000 2.858 86 T HA 0.424 4.778 4.350 0.007 0.000 0.285 86 T C 0.886 175.561 174.700 -0.042 0.000 1.052 86 T CA -0.796 61.328 62.100 0.041 0.000 1.009 86 T CB 1.102 69.981 68.868 0.019 0.000 1.241 86 T HN 0.540 nan 8.240 nan 0.000 0.542 87 K N -0.112 120.251 120.400 -0.062 0.000 2.209 87 K HA -0.050 4.274 4.320 0.007 0.000 0.204 87 K C 2.440 178.953 176.600 -0.146 0.000 1.048 87 K CA 1.036 57.272 56.287 -0.086 0.000 0.940 87 K CB -0.137 32.320 32.500 -0.073 0.000 0.729 87 K HN 0.464 nan 8.250 nan 0.000 0.451 88 R N 0.953 121.308 120.500 -0.241 0.000 2.096 88 R HA -0.118 4.227 4.340 0.007 0.000 0.235 88 R C 1.756 177.864 176.300 -0.321 0.000 1.127 88 R CA 1.528 57.375 56.100 -0.422 0.000 0.968 88 R CB -0.159 29.592 30.300 -0.915 0.000 0.861 88 R HN 0.260 nan 8.270 nan 0.000 0.440 89 D N 0.035 120.321 120.400 -0.189 0.000 2.144 89 D HA -0.110 4.534 4.640 0.007 0.000 0.200 89 D C 1.965 178.195 176.300 -0.116 0.000 0.978 89 D CA 1.093 55.073 54.000 -0.034 0.000 0.833 89 D CB -0.039 40.779 40.800 0.029 0.000 0.961 89 D HN 0.041 nan 8.370 nan 0.000 0.470 90 V N 1.631 121.468 119.914 -0.128 0.000 2.343 90 V HA -0.255 3.869 4.120 0.007 0.000 0.247 90 V C 2.855 178.875 176.094 -0.125 0.000 1.051 90 V CA 2.517 64.728 62.300 -0.148 0.000 1.036 90 V CB -0.768 30.991 31.823 -0.107 0.000 0.654 90 V HN 0.297 nan 8.190 nan 0.000 0.451 91 K N -0.104 120.238 120.400 -0.098 0.000 2.026 91 K HA -0.182 4.143 4.320 0.007 0.000 0.208 91 K C 2.081 178.669 176.600 -0.020 0.000 1.048 91 K CA 2.008 58.259 56.287 -0.060 0.000 0.929 91 K CB -0.996 31.456 32.500 -0.080 0.000 0.713 91 K HN 0.355 nan 8.250 nan 0.000 0.439 92 L N 0.449 121.650 121.223 -0.036 0.000 2.083 92 L HA 0.101 4.445 4.340 0.007 0.000 0.209 92 L C 2.753 179.647 176.870 0.041 0.000 1.083 92 L CA 2.136 56.989 54.840 0.020 0.000 0.752 92 L CB -0.798 41.275 42.059 0.023 0.000 0.899 92 L HN 0.420 nan 8.230 nan 0.000 0.433 93 A N -1.116 121.634 122.820 -0.117 0.000 1.902 93 A HA -0.256 4.068 4.320 0.007 0.000 0.217 93 A C 2.157 179.713 177.584 -0.046 0.000 1.181 93 A CA 1.793 53.665 52.037 -0.274 0.000 0.623 93 A CB -0.539 17.991 19.000 -0.782 0.000 0.818 93 A HN 0.653 nan 8.150 nan 0.000 0.443 94 Q N -1.882 117.897 119.800 -0.034 0.000 2.124 94 Q HA -0.153 4.192 4.340 0.007 0.000 0.202 94 Q C 1.918 177.970 176.000 0.087 0.000 0.977 94 Q CA 1.568 57.390 55.803 0.032 0.000 0.850 94 Q CB -0.314 28.433 28.738 0.014 0.000 0.901 94 Q HN 0.766 nan 8.270 nan 0.000 0.429 95 F N 1.262 121.216 119.950 0.007 0.000 2.113 95 F HA -0.144 4.387 4.527 0.007 0.000 0.297 95 F C 1.867 177.706 175.800 0.065 0.000 1.103 95 F CA 1.070 59.079 58.000 0.015 0.000 1.248 95 F CB -0.133 38.849 39.000 -0.030 0.000 0.999 95 F HN -0.073 nan 8.300 nan 0.000 0.475 96 I N 0.412 121.027 120.570 0.074 0.000 2.194 96 I HA -0.292 3.883 4.170 0.007 0.000 0.246 96 I C 2.332 178.524 176.117 0.126 0.000 1.093 96 I CA 1.355 62.707 61.300 0.086 0.000 1.355 96 I CB -0.523 37.675 38.000 0.330 0.000 1.046 96 I HN 0.170 nan 8.210 nan 0.000 0.413 97 E N 1.009 121.339 120.200 0.218 0.000 2.110 97 E HA -0.206 4.148 4.350 0.007 0.000 0.193 97 E C 2.135 178.778 176.600 0.072 0.000 0.988 97 E CA 1.180 57.730 56.400 0.250 0.000 0.804 97 E CB -0.145 29.712 29.700 0.260 0.000 0.745 97 E HN 0.518 nan 8.360 nan 0.000 0.458 98 K N 0.523 120.877 120.400 -0.077 0.000 2.025 98 K HA -0.057 4.267 4.320 0.007 0.000 0.207 98 K C 2.208 178.704 176.600 -0.172 0.000 1.049 98 K CA 1.171 57.373 56.287 -0.141 0.000 0.933 98 K CB -0.165 32.202 32.500 -0.223 0.000 0.714 98 K HN 0.033 nan 8.250 nan 0.000 0.438 99 A N 1.560 124.173 122.820 -0.346 0.000 1.908 99 A HA -0.142 4.182 4.320 0.007 0.000 0.218 99 A C 2.355 180.026 177.584 0.145 0.000 1.181 99 A CA 1.936 53.870 52.037 -0.173 0.000 0.627 99 A CB -0.707 18.109 19.000 -0.306 0.000 0.818 99 A HN 0.351 nan 8.150 nan 0.000 0.445 100 A N -0.711 122.222 122.820 0.189 0.000 2.015 100 A HA 0.294 4.619 4.320 0.007 0.000 0.219 100 A C 2.138 179.767 177.584 0.075 0.000 1.163 100 A CA 1.658 53.755 52.037 0.100 0.000 0.646 100 A CB -0.555 18.474 19.000 0.049 0.000 0.806 100 A HN 1.082 nan 8.150 nan 0.000 0.448 101 A N -1.719 121.135 122.820 0.057 0.000 2.308 101 A HA 0.456 4.780 4.320 0.007 0.000 0.217 101 A C 1.008 178.607 177.584 0.026 0.000 1.216 101 A CA 0.847 52.903 52.037 0.032 0.000 0.864 101 A CB -0.421 18.595 19.000 0.026 0.000 0.902 101 A HN 0.877 nan 8.150 nan 0.000 0.499 102 S N -3.210 112.510 115.700 0.033 0.000 3.748 102 S HA -0.164 4.310 4.470 0.007 0.000 0.329 102 S C 0.101 174.705 174.600 0.006 0.000 1.104 102 S CA 0.819 59.034 58.200 0.025 0.000 0.954 102 S CB -2.916 60.303 63.200 0.031 0.000 0.910 102 S HN 1.679 nan 8.310 nan 0.000 0.494 103 L N 0.000 121.214 121.223 -0.015 0.000 2.949 103 L HA 0.000 4.344 4.340 0.007 0.000 0.249 103 L CA 0.000 54.832 54.840 -0.014 0.000 0.813 103 L CB 0.000 42.053 42.059 -0.011 0.000 0.961 103 L HN 0.000 nan 8.230 nan 0.000 0.502