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 3bqt_1_A DATA FIRST_RESID 5 DATA SEQUENCE NLSELPNIGK VLEQDLIKAG IKTPVELKDV GSKEAFLRIW ENDSSVCXSE DATA SEQUENCE LYALEGAVQG IRWHGLDEAK KIELKKFHQS LE 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 5 N HA 0.000 nan 4.740 nan 0.000 0.220 5 N C 0.000 175.521 175.510 0.018 0.000 1.280 5 N CA 0.000 53.059 53.050 0.015 0.000 0.885 5 N CB 0.000 38.495 38.487 0.013 0.000 1.341 6 L N 1.034 122.269 121.223 0.020 0.000 2.376 6 L HA 0.288 4.629 4.340 0.001 0.000 0.219 6 L C 1.563 178.449 176.870 0.027 0.000 1.133 6 L CA 1.310 56.164 54.840 0.023 0.000 0.816 6 L CB -0.662 41.412 42.059 0.024 0.000 0.933 6 L HN 0.235 nan 8.230 nan 0.000 0.449 7 S N -0.764 114.951 115.700 0.025 0.000 2.474 7 S HA -0.053 4.418 4.470 0.001 0.000 0.235 7 S C 0.794 175.411 174.600 0.028 0.000 0.997 7 S CA 0.483 58.699 58.200 0.027 0.000 0.949 7 S CB -0.257 62.957 63.200 0.024 0.000 0.766 7 S HN 0.588 nan 8.310 nan 0.000 0.517 8 E N 0.193 120.408 120.200 0.025 0.000 3.262 8 E HA 0.579 4.930 4.350 0.001 0.000 0.257 8 E C -0.807 175.810 176.600 0.028 0.000 1.195 8 E CA -1.096 55.318 56.400 0.024 0.000 1.160 8 E CB 0.215 29.926 29.700 0.019 0.000 1.416 8 E HN -0.074 nan 8.360 nan 0.000 0.630 9 L N 0.944 122.183 121.223 0.026 0.000 2.794 9 L HA -0.116 4.225 4.340 0.001 0.000 0.613 9 L C -2.397 174.497 176.870 0.039 0.000 1.002 9 L CA -0.074 54.784 54.840 0.029 0.000 1.323 9 L CB -1.013 41.065 42.059 0.031 0.000 1.787 9 L HN 0.463 nan 8.230 nan 0.000 0.859 10 P HA 0.161 nan 4.420 nan 0.000 0.271 10 P C 0.486 177.836 177.300 0.083 0.000 1.233 10 P CA 0.721 63.853 63.100 0.053 0.000 0.789 10 P CB 0.477 32.199 31.700 0.038 0.000 0.951 11 N N -2.465 116.302 118.700 0.111 0.000 2.921 11 N HA -0.214 4.527 4.740 0.001 0.000 0.205 11 N C 0.326 175.918 175.510 0.135 0.000 0.945 11 N CA 0.895 54.047 53.050 0.170 0.000 1.048 11 N CB -1.684 36.936 38.487 0.221 0.000 0.981 11 N HN 0.507 nan 8.380 nan 0.000 0.590 12 I N 1.749 122.376 120.570 0.095 0.000 2.322 12 I HA 0.367 4.538 4.170 0.001 0.000 0.292 12 I C 1.016 177.174 176.117 0.068 0.000 1.060 12 I CA -0.339 61.008 61.300 0.078 0.000 1.309 12 I CB 0.083 38.120 38.000 0.061 0.000 1.415 12 I HN 0.195 nan 8.210 nan 0.000 0.492 13 G N 6.037 114.879 108.800 0.070 0.000 2.651 13 G HA2 0.123 4.084 3.960 0.001 0.000 0.260 13 G HA3 0.123 4.084 3.960 0.001 0.000 0.260 13 G C 0.594 175.521 174.900 0.046 0.000 1.216 13 G CA -0.549 44.587 45.100 0.060 0.000 0.913 13 G HN 0.702 nan 8.290 nan 0.000 0.535 14 K N -0.269 120.155 120.400 0.039 0.000 2.211 14 K HA -0.025 4.295 4.320 0.001 0.000 0.203 14 K C 1.947 178.564 176.600 0.027 0.000 1.050 14 K CA 0.550 56.855 56.287 0.030 0.000 0.945 14 K CB -0.847 31.669 32.500 0.026 0.000 0.732 14 K HN 0.229 nan 8.250 nan 0.000 0.451 15 V N 0.783 120.714 119.914 0.029 0.000 3.590 15 V HA 0.034 4.154 4.120 0.001 0.000 0.265 15 V C 1.821 177.929 176.094 0.025 0.000 1.239 15 V CA 0.241 62.555 62.300 0.023 0.000 1.117 15 V CB -0.235 31.601 31.823 0.022 0.000 0.818 15 V HN 0.074 nan 8.190 nan 0.000 0.451 16 L N 1.443 122.686 121.223 0.034 0.000 2.049 16 L HA -0.065 4.276 4.340 0.001 0.000 0.203 16 L C 2.501 179.391 176.870 0.033 0.000 1.074 16 L CA 2.187 57.050 54.840 0.038 0.000 0.749 16 L CB -0.487 41.602 42.059 0.050 0.000 0.907 16 L HN 0.526 nan 8.230 nan 0.000 0.439 17 E N -1.419 118.801 120.200 0.033 0.000 2.333 17 E HA -0.268 4.083 4.350 0.001 0.000 0.198 17 E C 1.944 178.557 176.600 0.021 0.000 1.007 17 E CA 0.875 57.292 56.400 0.028 0.000 0.845 17 E CB -0.326 29.390 29.700 0.028 0.000 0.766 17 E HN 0.474 nan 8.360 nan 0.000 0.507 18 Q N 1.163 120.973 119.800 0.018 0.000 1.993 18 Q HA -0.163 4.178 4.340 0.001 0.000 0.202 18 Q C 1.829 177.834 176.000 0.008 0.000 0.984 18 Q CA 1.931 57.741 55.803 0.011 0.000 0.837 18 Q CB -0.268 28.475 28.738 0.009 0.000 0.902 18 Q HN 0.304 nan 8.270 nan 0.000 0.423 19 D N -1.034 119.370 120.400 0.006 0.000 2.277 19 D HA -0.093 4.548 4.640 0.001 0.000 0.208 19 D C 1.631 177.936 176.300 0.007 0.000 0.962 19 D CA 0.156 54.156 54.000 0.000 0.000 0.865 19 D CB 0.256 41.050 40.800 -0.009 0.000 0.939 19 D HN 0.149 nan 8.370 nan 0.000 0.510 20 L N 1.206 122.439 121.223 0.017 0.000 1.989 20 L HA -0.136 4.205 4.340 0.001 0.000 0.211 20 L C 2.464 179.345 176.870 0.018 0.000 1.071 20 L CA 1.254 56.108 54.840 0.024 0.000 0.749 20 L CB -0.992 41.086 42.059 0.031 0.000 0.890 20 L HN 0.092 nan 8.230 nan 0.000 0.431 21 I N -0.699 119.881 120.570 0.015 0.000 2.151 21 I HA -0.394 3.777 4.170 0.001 0.000 0.243 21 I C 2.448 178.570 176.117 0.008 0.000 1.080 21 I CA 1.374 62.681 61.300 0.012 0.000 1.339 21 I CB -0.384 37.622 38.000 0.010 0.000 1.039 21 I HN 0.318 nan 8.210 nan 0.000 0.409 22 K N 0.891 121.293 120.400 0.004 0.000 2.063 22 K HA -0.171 4.150 4.320 0.001 0.000 0.208 22 K C 1.993 178.594 176.600 0.002 0.000 1.048 22 K CA 1.650 57.936 56.287 -0.001 0.000 0.928 22 K CB -0.358 32.137 32.500 -0.008 0.000 0.713 22 K HN 0.332 nan 8.250 nan 0.000 0.442 23 A N 0.630 123.453 122.820 0.006 0.000 2.248 23 A HA 0.097 4.418 4.320 0.001 0.000 0.210 23 A C 1.313 178.906 177.584 0.016 0.000 1.174 23 A CA 1.045 53.089 52.037 0.012 0.000 0.750 23 A CB -0.569 18.443 19.000 0.019 0.000 0.780 23 A HN 0.492 nan 8.150 nan 0.000 0.478 24 G N -1.167 107.641 108.800 0.013 0.000 2.132 24 G HA2 -0.202 3.759 3.960 0.001 0.000 0.228 24 G HA3 -0.202 3.759 3.960 0.001 0.000 0.228 24 G C -0.018 174.892 174.900 0.016 0.000 1.000 24 G CA 0.211 45.319 45.100 0.014 0.000 0.693 24 G HN 0.601 nan 8.290 nan 0.000 0.515 25 I N 1.583 122.164 120.570 0.018 0.000 2.555 25 I HA 0.287 4.458 4.170 0.001 0.000 0.275 25 I C 0.891 177.019 176.117 0.019 0.000 1.082 25 I CA -0.942 60.370 61.300 0.021 0.000 1.167 25 I CB 0.545 38.561 38.000 0.027 0.000 1.312 25 I HN 0.171 nan 8.210 nan 0.000 0.493 26 K N 2.494 122.904 120.400 0.016 0.000 2.617 26 K HA 0.447 4.768 4.320 0.001 0.000 0.298 26 K C 0.274 176.884 176.600 0.016 0.000 0.984 26 K CA -0.268 56.029 56.287 0.016 0.000 1.299 26 K CB -0.513 31.995 32.500 0.013 0.000 1.608 26 K HN 0.452 nan 8.250 nan 0.000 0.730 27 T N -1.026 113.537 114.554 0.015 0.000 0.591 27 T HA -0.107 4.244 4.350 0.001 0.000 0.770 27 T C -1.961 172.749 174.700 0.016 0.000 0.992 27 T CA 0.006 62.114 62.100 0.014 0.000 4.050 27 T CB -1.010 67.865 68.868 0.012 0.000 2.288 27 T HN 0.404 nan 8.240 nan 0.000 0.397 28 P HA -0.092 nan 4.420 nan 0.000 0.217 28 P C 1.714 179.022 177.300 0.015 0.000 1.148 28 P CA 0.880 63.990 63.100 0.017 0.000 0.834 28 P CB -0.009 31.701 31.700 0.016 0.000 0.783 29 V N -0.634 119.287 119.914 0.012 0.000 3.217 29 V HA -0.108 4.013 4.120 0.001 0.000 0.264 29 V C 2.027 178.128 176.094 0.011 0.000 1.135 29 V CA 1.562 63.868 62.300 0.010 0.000 1.142 29 V CB -0.800 31.028 31.823 0.009 0.000 0.754 29 V HN 0.065 nan 8.190 nan 0.000 0.484 30 E N -0.455 119.752 120.200 0.013 0.000 2.190 30 E HA -0.087 4.264 4.350 0.001 0.000 0.191 30 E C 1.881 178.491 176.600 0.016 0.000 0.978 30 E CA 1.012 57.420 56.400 0.014 0.000 0.839 30 E CB 0.115 29.824 29.700 0.015 0.000 0.787 30 E HN 0.613 nan 8.360 nan 0.000 0.473 31 L N 0.254 121.488 121.223 0.018 0.000 2.446 31 L HA 0.148 4.489 4.340 0.001 0.000 0.219 31 L C 1.615 178.494 176.870 0.016 0.000 1.116 31 L CA 1.182 56.035 54.840 0.021 0.000 0.844 31 L CB 0.141 42.216 42.059 0.026 0.000 0.970 31 L HN -0.135 nan 8.230 nan 0.000 0.457 32 K N 0.125 120.533 120.400 0.012 0.000 2.116 32 K HA -0.057 4.263 4.320 0.001 0.000 0.203 32 K C 0.427 177.029 176.600 0.004 0.000 1.052 32 K CA 1.272 57.563 56.287 0.007 0.000 0.952 32 K CB 0.001 32.505 32.500 0.007 0.000 0.729 32 K HN 0.584 nan 8.250 nan 0.000 0.446 33 D N -0.290 120.113 120.400 0.005 0.000 2.587 33 D HA -0.033 4.608 4.640 0.001 0.000 0.233 33 D C 0.788 177.091 176.300 0.005 0.000 1.213 33 D CA -0.145 53.857 54.000 0.003 0.000 0.827 33 D CB 0.493 41.296 40.800 0.004 0.000 1.006 33 D HN 0.063 nan 8.370 nan 0.000 0.490 34 V N -4.564 115.354 119.914 0.006 0.000 3.359 34 V HA 0.545 4.666 4.120 0.001 0.000 0.270 34 V C 0.983 177.077 176.094 0.000 0.000 1.583 34 V CA 0.449 62.754 62.300 0.009 0.000 1.019 34 V CB -0.094 31.741 31.823 0.020 0.000 0.831 34 V HN 0.438 nan 8.190 nan 0.000 0.426 35 G N 1.682 110.480 108.800 -0.003 0.000 2.888 35 G HA2 -0.199 3.762 3.960 0.001 0.000 0.441 35 G HA3 -0.199 3.762 3.960 0.001 0.000 0.441 35 G C 0.735 175.628 174.900 -0.012 0.000 1.461 35 G CA 0.710 45.800 45.100 -0.017 0.000 0.897 35 G HN 1.658 nan 8.290 nan 0.000 0.547 36 S N 0.167 115.848 115.700 -0.031 0.000 2.353 36 S HA -0.159 4.312 4.470 0.001 0.000 0.222 36 S C 2.097 176.687 174.600 -0.015 0.000 1.035 36 S CA 1.970 60.159 58.200 -0.019 0.000 1.025 36 S CB -0.370 62.798 63.200 -0.053 0.000 0.902 36 S HN 0.928 nan 8.310 nan 0.000 0.440 37 K N 1.053 121.351 120.400 -0.170 0.000 2.020 37 K HA -0.141 4.180 4.320 0.001 0.000 0.212 37 K C 2.331 178.975 176.600 0.074 0.000 1.050 37 K CA 1.471 57.594 56.287 -0.272 0.000 0.929 37 K CB -0.411 31.700 32.500 -0.649 0.000 0.714 37 K HN 0.324 nan 8.250 nan 0.000 0.443 38 E N 0.785 121.008 120.200 0.039 0.000 2.038 38 E HA -0.148 4.203 4.350 0.001 0.000 0.195 38 E C 2.121 178.795 176.600 0.123 0.000 1.000 38 E CA 1.419 57.874 56.400 0.092 0.000 0.803 38 E CB -0.349 29.380 29.700 0.048 0.000 0.750 38 E HN 0.332 nan 8.360 nan 0.000 0.448 39 A N 0.663 123.546 122.820 0.105 0.000 1.883 39 A HA -0.206 4.115 4.320 0.001 0.000 0.217 39 A C 2.185 179.860 177.584 0.152 0.000 1.186 39 A CA 1.536 53.636 52.037 0.106 0.000 0.624 39 A CB -0.960 18.092 19.000 0.087 0.000 0.822 39 A HN 0.312 nan 8.150 nan 0.000 0.444 40 F N 0.258 120.244 119.950 0.060 0.000 2.043 40 F HA -0.234 4.294 4.527 0.001 0.000 0.297 40 F C 1.911 177.810 175.800 0.165 0.000 1.121 40 F CA 2.059 60.121 58.000 0.103 0.000 1.199 40 F CB -0.568 38.498 39.000 0.108 0.000 0.968 40 F HN 0.161 nan 8.300 nan 0.000 0.478 41 L N 0.870 122.252 121.223 0.264 0.000 1.997 41 L HA -0.276 4.065 4.340 0.001 0.000 0.216 41 L C 2.636 179.594 176.870 0.146 0.000 1.074 41 L CA 1.875 56.813 54.840 0.164 0.000 0.763 41 L CB -1.135 41.052 42.059 0.212 0.000 0.890 41 L HN 0.122 nan 8.230 nan 0.000 0.434 42 R N -0.430 120.139 120.500 0.114 0.000 2.115 42 R HA -0.221 4.120 4.340 0.001 0.000 0.239 42 R C 2.267 178.599 176.300 0.054 0.000 1.133 42 R CA 2.175 58.325 56.100 0.084 0.000 0.935 42 R CB -1.384 28.954 30.300 0.063 0.000 0.853 42 R HN 0.486 nan 8.270 nan 0.000 0.433 43 I N -0.612 119.969 120.570 0.018 0.000 2.454 43 I HA -0.193 3.978 4.170 0.001 0.000 0.254 43 I C 2.195 178.292 176.117 -0.034 0.000 1.156 43 I CA 1.272 62.560 61.300 -0.021 0.000 1.433 43 I CB -0.250 37.727 38.000 -0.039 0.000 1.082 43 I HN 0.207 nan 8.210 nan 0.000 0.432 44 W N 1.945 123.076 121.300 -0.282 0.000 2.402 44 W HA -0.118 4.543 4.660 0.001 0.000 0.286 44 W C 2.237 178.663 176.519 -0.155 0.000 1.221 44 W CA 1.711 58.880 57.345 -0.292 0.000 1.257 44 W CB -0.105 29.108 29.460 -0.412 0.000 1.120 44 W HN 0.159 nan 8.180 nan 0.000 0.551 45 E N 0.031 120.286 120.200 0.092 0.000 2.171 45 E HA -0.257 4.094 4.350 0.001 0.000 0.197 45 E C 1.735 178.235 176.600 -0.166 0.000 0.997 45 E CA 1.677 58.058 56.400 -0.031 0.000 0.810 45 E CB -0.108 29.625 29.700 0.055 0.000 0.738 45 E HN 0.316 nan 8.360 nan 0.000 0.467 46 N N 0.840 119.460 118.700 -0.134 0.000 2.202 46 N HA -0.045 4.696 4.740 0.001 0.000 0.191 46 N C -0.157 175.230 175.510 -0.206 0.000 1.054 46 N CA 1.110 54.078 53.050 -0.137 0.000 0.877 46 N CB -0.408 38.031 38.487 -0.081 0.000 1.057 46 N HN 0.136 nan 8.380 nan 0.000 0.456 47 D N -0.836 119.447 120.400 -0.196 0.000 2.329 47 D HA 0.284 4.925 4.640 0.001 0.000 0.232 47 D C 0.382 176.472 176.300 -0.350 0.000 1.088 47 D CA -0.441 53.424 54.000 -0.225 0.000 0.835 47 D CB 1.844 42.566 40.800 -0.129 0.000 1.078 47 D HN -0.036 nan 8.370 nan 0.000 0.495 48 S N 2.163 117.567 115.700 -0.494 0.000 2.462 48 S HA -0.224 4.247 4.470 0.001 0.000 0.243 48 S C 1.741 176.204 174.600 -0.228 0.000 1.003 48 S CA 1.506 59.288 58.200 -0.696 0.000 0.970 48 S CB -0.455 62.439 63.200 -0.510 0.000 0.762 48 S HN 0.569 nan 8.310 nan 0.000 0.510 49 S N 0.197 115.825 115.700 -0.120 0.000 2.515 49 S HA 0.114 4.585 4.470 0.001 0.000 0.231 49 S C 0.811 175.453 174.600 0.069 0.000 0.987 49 S CA 0.037 58.237 58.200 0.001 0.000 0.936 49 S CB -0.610 62.578 63.200 -0.019 0.000 0.766 49 S HN 0.256 nan 8.310 nan 0.000 0.528 50 V N 0.991 120.945 119.914 0.067 0.000 3.524 50 V HA 0.220 4.341 4.120 0.001 0.000 0.303 50 V C 0.899 177.138 176.094 0.241 0.000 1.130 50 V CA 0.110 62.466 62.300 0.093 0.000 1.225 50 V CB 0.575 32.367 31.823 -0.051 0.000 1.056 50 V HN 0.803 nan 8.190 nan 0.000 0.495 54 E N 2.346 122.486 120.200 -0.100 0.000 2.153 54 E HA 0.017 4.368 4.350 0.001 0.000 0.194 54 E C 1.825 178.435 176.600 0.016 0.000 0.988 54 E CA 0.831 57.246 56.400 0.026 0.000 0.811 54 E CB -0.195 29.602 29.700 0.161 0.000 0.746 54 E HN 0.438 nan 8.360 nan 0.000 0.466 55 L N -0.433 120.707 121.223 -0.137 0.000 1.989 55 L HA -0.240 4.101 4.340 0.001 0.000 0.211 55 L C 1.958 178.708 176.870 -0.201 0.000 1.071 55 L CA 1.360 56.001 54.840 -0.333 0.000 0.749 55 L CB -0.203 41.376 42.059 -0.799 0.000 0.890 55 L HN 0.229 nan 8.230 nan 0.000 0.431 56 Y N -0.312 119.746 120.300 -0.402 0.000 2.181 56 Y HA -0.216 4.335 4.550 0.001 0.000 0.288 56 Y C 2.618 178.342 175.900 -0.293 0.000 1.146 56 Y CA 0.690 58.525 58.100 -0.442 0.000 1.164 56 Y CB -1.322 36.525 38.460 -1.022 0.000 0.982 56 Y HN 0.234 nan 8.280 nan 0.000 0.515 57 A N 0.102 122.824 122.820 -0.164 0.000 1.908 57 A HA -0.173 4.148 4.320 0.001 0.000 0.218 57 A C 2.415 180.035 177.584 0.060 0.000 1.181 57 A CA 1.702 53.740 52.037 0.002 0.000 0.627 57 A CB -1.119 17.887 19.000 0.009 0.000 0.818 57 A HN 0.451 nan 8.150 nan 0.000 0.445 58 L N -1.166 120.081 121.223 0.039 0.000 2.056 58 L HA -0.157 4.184 4.340 0.001 0.000 0.207 58 L C 2.613 179.506 176.870 0.038 0.000 1.078 58 L CA 1.802 56.672 54.840 0.051 0.000 0.749 58 L CB -0.414 41.686 42.059 0.069 0.000 0.901 58 L HN 0.516 nan 8.230 nan 0.000 0.433 59 E N 0.326 120.543 120.200 0.029 0.000 2.427 59 E HA -0.076 4.274 4.350 0.001 0.000 0.196 59 E C 1.915 178.542 176.600 0.046 0.000 1.028 59 E CA 0.906 57.319 56.400 0.022 0.000 0.864 59 E CB 0.042 29.748 29.700 0.011 0.000 0.813 59 E HN 0.318 nan 8.360 nan 0.000 0.514 60 G N 0.385 109.236 108.800 0.085 0.000 2.394 60 G HA2 -0.178 3.783 3.960 0.001 0.000 0.214 60 G HA3 -0.178 3.783 3.960 0.001 0.000 0.214 60 G C 1.683 176.620 174.900 0.062 0.000 1.176 60 G CA 0.627 45.788 45.100 0.103 0.000 0.786 60 G HN 0.394 nan 8.290 nan 0.000 0.533 61 A N 0.023 122.882 122.820 0.065 0.000 1.978 61 A HA 0.082 4.403 4.320 0.001 0.000 0.220 61 A C 2.523 180.124 177.584 0.029 0.000 1.170 61 A CA 1.789 53.854 52.037 0.047 0.000 0.636 61 A CB -0.464 18.567 19.000 0.051 0.000 0.810 61 A HN 0.265 nan 8.150 nan 0.000 0.448 62 V N -0.101 119.827 119.914 0.023 0.000 2.488 62 V HA -0.087 4.034 4.120 0.001 0.000 0.246 62 V C 1.426 177.523 176.094 0.005 0.000 1.046 62 V CA 0.962 63.269 62.300 0.011 0.000 1.053 62 V CB -0.442 31.384 31.823 0.004 0.000 0.679 62 V HN 0.565 nan 8.190 nan 0.000 0.458 63 Q N -0.183 119.619 119.800 0.005 0.000 2.308 63 Q HA 0.315 4.656 4.340 0.001 0.000 0.207 63 Q C 0.693 176.693 176.000 -0.000 0.000 1.035 63 Q CA 0.447 56.248 55.803 -0.003 0.000 1.008 63 Q CB 0.595 29.328 28.738 -0.008 0.000 1.168 63 Q HN 0.346 nan 8.270 nan 0.000 0.565 64 G N 0.943 109.739 108.800 -0.007 0.000 4.486 64 G HA2 0.424 4.385 3.960 0.001 0.000 0.306 64 G HA3 0.424 4.385 3.960 0.001 0.000 0.306 64 G C 0.164 175.055 174.900 -0.015 0.000 1.331 64 G CA -0.106 44.992 45.100 -0.005 0.000 1.113 64 G HN 0.422 nan 8.290 nan 0.000 0.594 65 I N -4.190 116.368 120.570 -0.021 0.000 3.239 65 I HA 0.674 4.845 4.170 0.001 0.000 0.314 65 I C -0.651 175.427 176.117 -0.064 0.000 1.126 65 I CA -1.763 59.504 61.300 -0.056 0.000 0.973 65 I CB 1.833 39.782 38.000 -0.086 0.000 1.252 65 I HN -0.225 nan 8.210 nan 0.000 0.463 66 R N 2.295 122.696 120.500 -0.164 0.000 2.438 66 R HA 0.129 4.469 4.340 0.001 0.000 0.287 66 R C 0.989 177.086 176.300 -0.338 0.000 1.077 66 R CA -0.350 55.613 56.100 -0.228 0.000 1.034 66 R CB 0.900 30.960 30.300 -0.401 0.000 0.993 66 R HN 0.875 nan 8.270 nan 0.000 0.459 67 W N 5.215 126.390 121.300 -0.208 0.000 2.350 67 W HA -0.220 4.440 4.660 0.001 0.000 0.289 67 W C 1.216 177.580 176.519 -0.260 0.000 1.215 67 W CA 1.297 58.523 57.345 -0.198 0.000 1.236 67 W CB -0.784 28.627 29.460 -0.082 0.000 1.130 67 W HN 0.758 nan 8.180 nan 0.000 0.541 68 H N 0.303 118.809 119.070 -0.941 0.000 2.492 68 H HA -0.043 4.514 4.556 0.002 0.000 0.296 68 H C 2.192 177.316 175.328 -0.340 0.000 1.095 68 H CA 1.567 57.129 56.048 -0.811 0.000 1.281 68 H CB -1.555 27.733 29.762 -0.791 0.000 1.374 68 H HN 0.285 nan 8.280 nan 0.000 0.545 69 G N 1.359 109.861 108.800 -0.497 0.000 3.042 69 G HA2 0.134 4.095 3.960 0.001 0.000 0.212 69 G HA3 0.134 4.095 3.960 0.001 0.000 0.212 69 G C 0.573 175.380 174.900 -0.154 0.000 1.166 69 G CA -0.404 44.534 45.100 -0.269 0.000 0.767 69 G HN 0.101 nan 8.290 nan 0.000 0.546 70 L N 1.999 123.149 121.223 -0.121 0.000 2.499 70 L HA 0.176 4.517 4.340 0.001 0.000 0.281 70 L C 0.420 177.251 176.870 -0.065 0.000 1.234 70 L CA -0.732 54.066 54.840 -0.069 0.000 0.839 70 L CB 0.756 42.784 42.059 -0.052 0.000 1.104 70 L HN 0.446 nan 8.230 nan 0.000 0.500 71 D N -0.207 120.166 120.400 -0.046 0.000 2.345 71 D HA 0.142 4.782 4.640 0.001 0.000 0.247 71 D C 0.957 177.240 176.300 -0.029 0.000 1.108 71 D CA -0.031 53.947 54.000 -0.035 0.000 0.894 71 D CB 0.606 41.391 40.800 -0.026 0.000 1.203 71 D HN 0.660 nan 8.370 nan 0.000 0.430 72 E N 2.503 122.691 120.200 -0.021 0.000 2.055 72 E HA -0.385 3.966 4.350 0.001 0.000 0.209 72 E C 2.096 178.699 176.600 0.005 0.000 1.036 72 E CA 1.570 57.965 56.400 -0.007 0.000 0.849 72 E CB -0.806 28.893 29.700 -0.001 0.000 0.767 72 E HN 0.524 nan 8.360 nan 0.000 0.461 73 A N 1.765 124.587 122.820 0.003 0.000 1.894 73 A HA -0.333 3.988 4.320 0.001 0.000 0.220 73 A C 2.232 179.824 177.584 0.013 0.000 1.237 73 A CA 2.493 54.535 52.037 0.008 0.000 0.660 73 A CB -0.728 18.273 19.000 0.002 0.000 0.835 73 A HN 0.166 nan 8.150 nan 0.000 0.461 74 K N -0.167 120.235 120.400 0.004 0.000 2.160 74 K HA -0.147 4.174 4.320 0.001 0.000 0.206 74 K C 1.851 178.471 176.600 0.033 0.000 1.047 74 K CA 1.765 58.056 56.287 0.006 0.000 0.930 74 K CB -0.281 32.214 32.500 -0.008 0.000 0.720 74 K HN 0.665 nan 8.250 nan 0.000 0.450 75 K N 0.091 120.511 120.400 0.033 0.000 2.228 75 K HA 0.073 4.394 4.320 0.001 0.000 0.202 75 K C 2.204 178.900 176.600 0.160 0.000 1.051 75 K CA 0.445 56.789 56.287 0.095 0.000 0.960 75 K CB 0.088 32.579 32.500 -0.015 0.000 0.743 75 K HN 0.078 nan 8.250 nan 0.000 0.458 76 I N 1.526 122.152 120.570 0.092 0.000 2.163 76 I HA -0.247 3.924 4.170 0.001 0.000 0.240 76 I C 2.651 178.815 176.117 0.079 0.000 1.081 76 I CA 1.250 62.601 61.300 0.084 0.000 1.353 76 I CB -0.222 37.810 38.000 0.053 0.000 1.054 76 I HN 0.298 nan 8.210 nan 0.000 0.407 77 E N 1.265 121.500 120.200 0.058 0.000 2.086 77 E HA -0.268 4.083 4.350 0.001 0.000 0.200 77 E C 2.313 178.943 176.600 0.050 0.000 1.012 77 E CA 1.695 58.120 56.400 0.041 0.000 0.812 77 E CB -0.099 29.608 29.700 0.012 0.000 0.743 77 E HN 0.442 nan 8.360 nan 0.000 0.453 78 L N 0.234 121.492 121.223 0.058 0.000 2.093 78 L HA -0.138 4.203 4.340 0.001 0.000 0.208 78 L C 2.718 179.616 176.870 0.047 0.000 1.085 78 L CA 1.145 55.995 54.840 0.017 0.000 0.755 78 L CB -0.332 41.764 42.059 0.062 0.000 0.904 78 L HN 0.034 nan 8.230 nan 0.000 0.435 79 K N 0.224 120.673 120.400 0.082 0.000 2.002 79 K HA -0.168 4.153 4.320 0.001 0.000 0.209 79 K C 2.260 178.908 176.600 0.080 0.000 1.048 79 K CA 1.159 57.481 56.287 0.059 0.000 0.930 79 K CB 0.096 32.653 32.500 0.094 0.000 0.714 79 K HN -0.064 nan 8.250 nan 0.000 0.438 80 K N 0.229 120.675 120.400 0.077 0.000 2.059 80 K HA -0.215 4.105 4.320 0.001 0.000 0.212 80 K C 2.060 178.698 176.600 0.063 0.000 1.050 80 K CA 1.900 58.222 56.287 0.057 0.000 0.927 80 K CB -0.677 31.856 32.500 0.055 0.000 0.714 80 K HN 0.334 nan 8.250 nan 0.000 0.447 81 F N 0.764 120.666 119.950 -0.079 0.000 2.186 81 F HA -0.214 4.314 4.527 0.002 0.000 0.299 81 F C 2.533 178.233 175.800 -0.166 0.000 1.090 81 F CA 1.815 59.746 58.000 -0.116 0.000 1.307 81 F CB -0.264 38.665 39.000 -0.119 0.000 1.019 81 F HN 0.227 nan 8.300 nan 0.000 0.489 82 H N 0.773 119.816 119.070 -0.046 0.000 2.270 82 H HA -0.201 4.356 4.556 0.001 0.000 0.299 82 H C 2.269 177.445 175.328 -0.252 0.000 1.077 82 H CA 2.431 58.319 56.048 -0.266 0.000 1.294 82 H CB -0.607 29.000 29.762 -0.258 0.000 1.371 82 H HN 0.412 nan 8.280 nan 0.000 0.491 83 Q N -0.056 119.616 119.800 -0.215 0.000 2.291 83 Q HA -0.098 4.243 4.340 0.001 0.000 0.206 83 Q C 2.389 178.241 176.000 -0.245 0.000 0.976 83 Q CA 1.855 57.528 55.803 -0.217 0.000 0.875 83 Q CB -0.745 27.970 28.738 -0.038 0.000 0.927 83 Q HN 0.346 nan 8.270 nan 0.000 0.450 84 S N -0.773 114.773 115.700 -0.256 0.000 2.428 84 S HA -0.006 4.465 4.470 0.001 0.000 0.230 84 S C 1.514 175.915 174.600 -0.332 0.000 1.014 84 S CA 0.562 58.618 58.200 -0.239 0.000 0.957 84 S CB -0.271 62.806 63.200 -0.206 0.000 0.784 84 S HN 0.444 nan 8.310 nan 0.000 0.499 85 L N 1.426 122.345 121.223 -0.507 0.000 1.973 85 L HA 0.310 4.651 4.340 0.001 0.000 0.208 85 L C 0.679 177.331 176.870 -0.363 0.000 1.073 85 L CA 2.165 56.672 54.840 -0.556 0.000 0.746 85 L CB -0.587 40.997 42.059 -0.791 0.000 0.891 85 L HN 0.635 nan 8.230 nan 0.000 0.433 86 E N 0.000 119.993 120.200 -0.345 0.000 2.725 86 E HA 0.000 4.351 4.350 0.001 0.000 0.291 86 E CA 0.000 56.302 56.400 -0.163 0.000 0.976 86 E CB 0.000 29.694 29.700 -0.011 0.000 0.812 86 E HN 0.000 nan 8.360 nan 0.000 0.440