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 3bn4_1_F DATA FIRST_RESID 3 DATA SEQUENCE IAVGMIETLG FPAVVEAADS MVKAARVTLV GYEKIGSGRV TVIVRGDVSE DATA SEQUENCE VQASVTAGIE NIRRVNGGEV LSNHIIARPH ENLEYVLPIR YT 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 3 I HA 0.000 nan 4.170 nan 0.000 0.288 3 I C 0.000 176.140 176.117 0.039 0.000 1.063 3 I CA 0.000 61.327 61.300 0.045 0.000 1.566 3 I CB 0.000 38.051 38.000 0.086 0.000 1.214 4 A N 4.783 127.616 122.820 0.022 0.000 2.448 4 A HA 0.595 4.908 4.320 -0.013 0.000 0.239 4 A C -0.462 177.124 177.584 0.002 0.000 1.080 4 A CA -0.081 51.959 52.037 0.004 0.000 0.779 4 A CB 1.000 19.992 19.000 -0.012 0.000 1.026 4 A HN 0.593 nan 8.150 nan 0.000 0.499 5 V N 0.929 120.836 119.914 -0.012 0.000 2.656 5 V HA 0.782 4.894 4.120 -0.013 0.000 0.307 5 V C 0.272 176.345 176.094 -0.034 0.000 1.051 5 V CA 0.424 62.713 62.300 -0.018 0.000 0.893 5 V CB 1.742 33.563 31.823 -0.003 0.000 0.999 5 V HN 1.421 nan 8.190 nan 0.000 0.426 6 G N 5.790 114.572 108.800 -0.031 0.000 2.482 6 G HA2 0.766 4.718 3.960 -0.013 0.000 0.317 6 G HA3 0.766 4.718 3.960 -0.013 0.000 0.317 6 G C -1.294 173.599 174.900 -0.010 0.000 1.241 6 G CA -0.796 44.285 45.100 -0.032 0.000 0.967 6 G HN 0.729 nan 8.290 nan 0.000 0.482 7 M N 1.244 120.849 119.600 0.009 0.000 2.371 7 M HA 0.455 4.927 4.480 -0.013 0.000 0.287 7 M C -1.319 174.999 176.300 0.030 0.000 1.149 7 M CA -0.340 54.975 55.300 0.026 0.000 0.929 7 M CB 3.003 35.634 32.600 0.051 0.000 1.683 7 M HN 0.282 nan 8.290 nan 0.000 0.470 8 I N 1.591 122.173 120.570 0.020 0.000 2.499 8 I HA 0.389 4.551 4.170 -0.013 0.000 0.288 8 I C -0.702 175.427 176.117 0.020 0.000 1.048 8 I CA -0.468 60.842 61.300 0.017 0.000 1.062 8 I CB 2.213 40.214 38.000 0.000 0.000 1.238 8 I HN 0.675 nan 8.210 nan 0.000 0.426 9 E N 5.241 125.454 120.200 0.023 0.000 2.158 9 E HA 0.541 4.883 4.350 -0.013 0.000 0.271 9 E C -0.946 175.665 176.600 0.019 0.000 0.911 9 E CA -0.462 55.953 56.400 0.026 0.000 0.767 9 E CB 1.582 31.298 29.700 0.027 0.000 1.120 9 E HN 0.675 nan 8.360 nan 0.000 0.405 10 T N 1.357 115.924 114.554 0.021 0.000 2.930 10 T HA 0.403 4.745 4.350 -0.013 0.000 0.290 10 T C -0.281 174.437 174.700 0.030 0.000 1.052 10 T CA -0.980 61.129 62.100 0.015 0.000 1.017 10 T CB 1.018 69.883 68.868 -0.004 0.000 1.137 10 T HN 0.436 nan 8.240 nan 0.000 0.511 11 L N 2.054 123.293 121.223 0.026 0.000 2.261 11 L HA 0.582 4.914 4.340 -0.013 0.000 0.289 11 L C 0.530 177.425 176.870 0.041 0.000 1.059 11 L CA 0.537 55.398 54.840 0.035 0.000 0.816 11 L CB -0.170 41.904 42.059 0.025 0.000 1.191 11 L HN 1.346 nan 8.230 nan 0.000 0.431 12 G N 3.179 112.020 108.800 0.069 0.000 2.770 12 G HA2 -0.257 3.695 3.960 -0.013 0.000 0.686 12 G HA3 -0.257 3.695 3.960 -0.013 0.000 0.686 12 G C -0.588 174.380 174.900 0.114 0.000 1.180 12 G CA -0.206 44.948 45.100 0.089 0.000 0.767 12 G HN 0.607 nan 8.290 nan 0.000 0.646 13 F N 3.317 123.273 119.950 0.009 0.000 2.234 13 F HA 0.198 4.717 4.527 -0.013 0.000 0.296 13 F C 0.185 175.973 175.800 -0.020 0.000 1.089 13 F CA 1.713 59.712 58.000 -0.001 0.000 1.343 13 F CB -0.380 38.619 39.000 -0.001 0.000 1.040 13 F HN 0.373 nan 8.300 nan 0.000 0.498 14 P HA -0.161 nan 4.420 nan 0.000 0.216 14 P C 1.537 178.725 177.300 -0.186 0.000 1.150 14 P CA 2.260 65.284 63.100 -0.126 0.000 0.837 14 P CB -0.315 31.380 31.700 -0.008 0.000 0.786 15 A N -0.754 121.993 122.820 -0.123 0.000 1.972 15 A HA -0.132 4.180 4.320 -0.013 0.000 0.219 15 A C 2.398 179.889 177.584 -0.154 0.000 1.169 15 A CA 1.449 53.423 52.037 -0.106 0.000 0.635 15 A CB -1.618 17.350 19.000 -0.053 0.000 0.810 15 A HN 0.100 nan 8.150 nan 0.000 0.446 16 V N -0.230 119.550 119.914 -0.224 0.000 2.548 16 V HA -0.170 3.942 4.120 -0.013 0.000 0.249 16 V C 2.502 178.403 176.094 -0.321 0.000 1.055 16 V CA 1.890 64.049 62.300 -0.235 0.000 1.065 16 V CB -0.169 31.538 31.823 -0.194 0.000 0.681 16 V HN 0.386 nan 8.190 nan 0.000 0.462 17 V N -0.057 119.569 119.914 -0.480 0.000 2.358 17 V HA -0.211 3.902 4.120 -0.013 0.000 0.246 17 V C 2.471 178.435 176.094 -0.217 0.000 1.047 17 V CA 2.170 64.231 62.300 -0.398 0.000 1.035 17 V CB -0.678 30.872 31.823 -0.455 0.000 0.658 17 V HN 0.626 nan 8.190 nan 0.000 0.452 18 E N 1.145 121.239 120.200 -0.177 0.000 2.047 18 E HA -0.158 4.184 4.350 -0.013 0.000 0.191 18 E C 2.156 178.700 176.600 -0.093 0.000 0.987 18 E CA 1.713 58.047 56.400 -0.111 0.000 0.799 18 E CB -0.641 29.006 29.700 -0.088 0.000 0.752 18 E HN 0.447 nan 8.360 nan 0.000 0.449 19 A N 1.168 123.931 122.820 -0.096 0.000 1.884 19 A HA -0.223 4.089 4.320 -0.013 0.000 0.219 19 A C 2.521 180.063 177.584 -0.071 0.000 1.197 19 A CA 2.992 54.986 52.037 -0.072 0.000 0.637 19 A CB -1.406 17.555 19.000 -0.065 0.000 0.827 19 A HN 0.439 nan 8.150 nan 0.000 0.450 20 A N -0.488 122.276 122.820 -0.094 0.000 1.877 20 A HA -0.210 4.102 4.320 -0.013 0.000 0.216 20 A C 1.869 179.413 177.584 -0.067 0.000 1.186 20 A CA 2.311 54.300 52.037 -0.080 0.000 0.620 20 A CB -0.865 18.072 19.000 -0.104 0.000 0.822 20 A HN 0.584 nan 8.150 nan 0.000 0.443 21 D N -0.636 119.718 120.400 -0.076 0.000 2.092 21 D HA -0.121 4.511 4.640 -0.013 0.000 0.193 21 D C 2.190 178.463 176.300 -0.044 0.000 0.994 21 D CA 1.868 55.832 54.000 -0.059 0.000 0.828 21 D CB -0.126 40.636 40.800 -0.063 0.000 0.963 21 D HN 0.319 nan 8.370 nan 0.000 0.450 22 S N -0.811 114.862 115.700 -0.045 0.000 2.370 22 S HA -0.190 4.272 4.470 -0.013 0.000 0.226 22 S C 2.045 176.627 174.600 -0.030 0.000 1.033 22 S CA 1.237 59.416 58.200 -0.035 0.000 1.011 22 S CB -0.286 62.893 63.200 -0.035 0.000 0.852 22 S HN 0.323 nan 8.310 nan 0.000 0.457 23 M N 0.879 120.459 119.600 -0.033 0.000 2.065 23 M HA -0.121 4.352 4.480 -0.013 0.000 0.259 23 M C 2.255 178.540 176.300 -0.025 0.000 1.069 23 M CA 1.574 56.857 55.300 -0.028 0.000 1.110 23 M CB -0.748 31.834 32.600 -0.031 0.000 1.328 23 M HN 0.380 nan 8.290 nan 0.000 0.405 24 V N -2.198 117.700 119.914 -0.027 0.000 2.759 24 V HA -0.148 3.965 4.120 -0.013 0.000 0.256 24 V C 1.769 177.853 176.094 -0.016 0.000 1.080 24 V CA 1.517 63.805 62.300 -0.020 0.000 1.101 24 V CB -0.938 30.872 31.823 -0.021 0.000 0.698 24 V HN 0.411 nan 8.190 nan 0.000 0.477 25 K N 0.929 121.318 120.400 -0.019 0.000 2.262 25 K HA 0.340 4.652 4.320 -0.013 0.000 0.200 25 K C 2.275 178.868 176.600 -0.013 0.000 1.049 25 K CA 1.032 57.310 56.287 -0.015 0.000 0.979 25 K CB -0.185 32.304 32.500 -0.018 0.000 0.773 25 K HN 0.530 nan 8.250 nan 0.000 0.474 26 A N 1.083 123.895 122.820 -0.014 0.000 2.067 26 A HA 0.266 4.578 4.320 -0.013 0.000 0.217 26 A C 0.814 178.393 177.584 -0.010 0.000 1.156 26 A CA 1.068 53.098 52.037 -0.012 0.000 0.683 26 A CB 0.053 19.044 19.000 -0.014 0.000 0.808 26 A HN 0.272 nan 8.150 nan 0.000 0.455 27 A N -1.373 121.442 122.820 -0.009 0.000 2.536 27 A HA 0.631 4.944 4.320 -0.013 0.000 0.293 27 A C -0.949 176.633 177.584 -0.002 0.000 1.119 27 A CA -0.943 51.091 52.037 -0.006 0.000 0.654 27 A CB 0.314 19.310 19.000 -0.007 0.000 1.291 27 A HN 0.201 nan 8.150 nan 0.000 0.439 28 R N 0.490 120.992 120.500 0.002 0.000 3.266 28 R HA 0.421 4.753 4.340 -0.013 0.000 0.224 28 R C -0.190 176.118 176.300 0.013 0.000 1.525 28 R CA 0.070 56.175 56.100 0.008 0.000 1.364 28 R CB -0.314 29.992 30.300 0.011 0.000 1.276 28 R HN 0.736 nan 8.270 nan 0.000 0.660 29 V N -2.234 117.685 119.914 0.008 0.000 3.001 29 V HA 0.633 4.745 4.120 -0.013 0.000 0.314 29 V C -0.119 175.977 176.094 0.003 0.000 1.099 29 V CA -0.821 61.483 62.300 0.006 0.000 0.989 29 V CB 2.401 34.218 31.823 -0.010 0.000 1.040 29 V HN 0.259 nan 8.190 nan 0.000 0.434 30 T N 4.148 118.699 114.554 -0.006 0.000 2.797 30 T HA 0.563 4.906 4.350 -0.013 0.000 0.279 30 T C -0.464 174.183 174.700 -0.089 0.000 0.991 30 T CA -0.199 61.882 62.100 -0.031 0.000 0.979 30 T CB 1.255 70.115 68.868 -0.013 0.000 0.943 30 T HN 0.876 nan 8.240 nan 0.000 0.444 31 L N 5.592 126.774 121.223 -0.067 0.000 2.418 31 L HA 0.284 4.616 4.340 -0.013 0.000 0.274 31 L C 0.979 177.788 176.870 -0.102 0.000 1.135 31 L CA 0.387 55.185 54.840 -0.070 0.000 0.870 31 L CB 0.429 42.464 42.059 -0.040 0.000 1.154 31 L HN 0.599 nan 8.230 nan 0.000 0.462 32 V N 2.021 121.854 119.914 -0.136 0.000 3.645 32 V HA 0.750 4.862 4.120 -0.013 0.000 0.275 32 V C 0.636 176.688 176.094 -0.070 0.000 1.356 32 V CA 0.542 62.736 62.300 -0.177 0.000 1.051 32 V CB -0.265 31.343 31.823 -0.358 0.000 0.828 32 V HN 0.894 nan 8.190 nan 0.000 0.441 33 G N -0.020 108.774 108.800 -0.010 0.000 2.547 33 G HA2 0.569 4.521 3.960 -0.013 0.000 0.291 33 G HA3 0.569 4.521 3.960 -0.013 0.000 0.291 33 G C -1.971 173.021 174.900 0.153 0.000 1.471 33 G CA -0.242 44.892 45.100 0.057 0.000 0.798 33 G HN 0.924 nan 8.290 nan 0.000 0.504 34 Y N -0.629 119.672 120.300 0.002 0.000 2.433 34 Y HA 0.837 5.380 4.550 -0.012 0.000 0.337 34 Y C -1.063 174.855 175.900 0.031 0.000 1.026 34 Y CA -1.309 56.805 58.100 0.024 0.000 1.037 34 Y CB 2.603 41.096 38.460 0.056 0.000 1.245 34 Y HN 0.638 nan 8.280 nan 0.000 0.443 35 E N 3.376 123.548 120.200 -0.047 0.000 2.234 35 E HA 0.468 4.811 4.350 -0.013 0.000 0.266 35 E C -1.862 174.707 176.600 -0.051 0.000 0.877 35 E CA -0.836 55.491 56.400 -0.120 0.000 0.758 35 E CB 1.551 31.223 29.700 -0.046 0.000 1.170 35 E HN 0.674 nan 8.360 nan 0.000 0.415 36 K N 4.558 124.902 120.400 -0.093 0.000 2.244 36 K HA 0.449 4.762 4.320 -0.013 0.000 0.260 36 K C 0.367 176.954 176.600 -0.021 0.000 0.951 36 K CA -0.367 55.910 56.287 -0.017 0.000 0.826 36 K CB 1.453 33.943 32.500 -0.016 0.000 1.108 36 K HN 0.637 nan 8.250 nan 0.000 0.433 37 I N -1.454 119.117 120.570 0.002 0.000 4.147 37 I HA 0.386 4.549 4.170 -0.013 0.000 0.329 37 I C 0.367 176.487 176.117 0.004 0.000 1.424 37 I CA -0.419 60.880 61.300 -0.002 0.000 1.127 37 I CB 0.561 38.561 38.000 0.000 0.000 1.128 37 I HN 0.744 nan 8.210 nan 0.000 0.417 38 G N 0.854 109.660 108.800 0.011 0.000 2.756 38 G HA2 -0.176 3.776 3.960 -0.013 0.000 0.678 38 G HA3 -0.176 3.776 3.960 -0.013 0.000 0.678 38 G C 0.166 175.076 174.900 0.017 0.000 1.349 38 G CA -0.371 44.736 45.100 0.012 0.000 0.847 38 G HN 0.530 nan 8.290 nan 0.000 0.548 39 S N -1.286 114.424 115.700 0.016 0.000 3.521 39 S HA 0.077 4.539 4.470 -0.013 0.000 0.328 39 S C 2.748 177.363 174.600 0.026 0.000 1.165 39 S CA 2.304 60.514 58.200 0.017 0.000 0.941 39 S CB -1.313 61.895 63.200 0.013 0.000 0.951 39 S HN 2.940 nan 8.310 nan 0.000 0.539 40 G N -0.014 108.806 108.800 0.034 0.000 2.168 40 G HA2 -0.331 3.622 3.960 -0.013 0.000 0.263 40 G HA3 -0.331 3.622 3.960 -0.013 0.000 0.263 40 G C -0.137 174.799 174.900 0.060 0.000 0.977 40 G CA 0.607 45.737 45.100 0.049 0.000 0.659 40 G HN 0.730 nan 8.290 nan 0.000 0.533 41 R N -0.083 120.448 120.500 0.051 0.000 2.265 41 R HA 0.579 4.911 4.340 -0.013 0.000 0.319 41 R C 0.033 176.374 176.300 0.070 0.000 1.006 41 R CA -0.061 56.070 56.100 0.051 0.000 0.880 41 R CB 1.925 32.245 30.300 0.033 0.000 1.077 41 R HN 0.583 nan 8.270 nan 0.000 0.454 42 V N -0.825 119.141 119.914 0.087 0.000 2.841 42 V HA 0.632 4.745 4.120 -0.013 0.000 0.310 42 V C -0.460 175.693 176.094 0.098 0.000 1.090 42 V CA -0.749 61.628 62.300 0.127 0.000 0.930 42 V CB 2.223 34.180 31.823 0.224 0.000 1.014 42 V HN 0.646 nan 8.190 nan 0.000 0.425 43 T N 3.454 118.068 114.554 0.101 0.000 2.863 43 T HA 0.743 5.086 4.350 -0.013 0.000 0.285 43 T C -0.260 174.500 174.700 0.100 0.000 1.009 43 T CA -0.514 61.630 62.100 0.073 0.000 0.989 43 T CB 1.721 70.618 68.868 0.048 0.000 1.004 43 T HN 1.322 nan 8.240 nan 0.000 0.455 44 V N 0.838 120.790 119.914 0.063 0.000 2.581 44 V HA 0.816 4.928 4.120 -0.013 0.000 0.303 44 V C -0.749 175.361 176.094 0.025 0.000 1.041 44 V CA -1.040 61.295 62.300 0.058 0.000 0.907 44 V CB 1.160 32.990 31.823 0.012 0.000 0.994 44 V HN 0.826 nan 8.190 nan 0.000 0.442 45 I N 4.427 125.006 120.570 0.014 0.000 2.466 45 I HA 0.700 4.862 4.170 -0.013 0.000 0.289 45 I C -0.190 175.900 176.117 -0.046 0.000 1.026 45 I CA -0.830 60.462 61.300 -0.013 0.000 1.078 45 I CB 2.046 40.035 38.000 -0.018 0.000 1.249 45 I HN 0.762 nan 8.210 nan 0.000 0.429 46 V N 3.150 123.033 119.914 -0.052 0.000 3.046 46 V HA 0.783 4.895 4.120 -0.013 0.000 0.316 46 V C -0.595 175.450 176.094 -0.082 0.000 1.104 46 V CA -0.730 61.524 62.300 -0.075 0.000 1.006 46 V CB 2.169 33.962 31.823 -0.050 0.000 1.058 46 V HN 0.652 nan 8.190 nan 0.000 0.440 47 R N 0.942 121.382 120.500 -0.100 0.000 2.807 47 R HA 0.943 5.276 4.340 -0.013 0.000 0.276 47 R C -0.000 176.309 176.300 0.016 0.000 0.979 47 R CA 0.007 56.078 56.100 -0.048 0.000 0.928 47 R CB 1.662 31.909 30.300 -0.087 0.000 1.191 47 R HN 1.571 nan 8.270 nan 0.000 0.471 48 G N 0.753 109.578 108.800 0.042 0.000 2.317 48 G HA2 0.114 4.066 3.960 -0.013 0.000 0.293 48 G HA3 0.114 4.066 3.960 -0.013 0.000 0.293 48 G C -1.722 173.195 174.900 0.029 0.000 1.287 48 G CA -0.914 44.213 45.100 0.045 0.000 0.850 48 G HN 0.362 nan 8.290 nan 0.000 0.515 49 D N -0.663 119.750 120.400 0.021 0.000 2.399 49 D HA 0.297 4.929 4.640 -0.013 0.000 0.241 49 D C 1.606 177.907 176.300 0.001 0.000 1.133 49 D CA 0.260 54.266 54.000 0.011 0.000 0.890 49 D CB 2.038 42.842 40.800 0.008 0.000 1.201 49 D HN 0.420 nan 8.370 nan 0.000 0.432 50 V N 2.390 122.302 119.914 -0.004 0.000 2.392 50 V HA -0.264 3.848 4.120 -0.013 0.000 0.249 50 V C 1.926 178.012 176.094 -0.015 0.000 1.059 50 V CA 2.701 64.993 62.300 -0.013 0.000 1.051 50 V CB -0.481 31.333 31.823 -0.015 0.000 0.658 50 V HN 0.719 nan 8.190 nan 0.000 0.455 51 S N -0.691 115.004 115.700 -0.010 0.000 2.368 51 S HA -0.196 4.266 4.470 -0.013 0.000 0.225 51 S C 1.854 176.448 174.600 -0.009 0.000 1.030 51 S CA 1.337 59.532 58.200 -0.009 0.000 0.999 51 S CB -0.594 62.602 63.200 -0.006 0.000 0.844 51 S HN 0.696 nan 8.310 nan 0.000 0.459 52 E N 1.390 121.586 120.200 -0.006 0.000 2.051 52 E HA -0.040 4.302 4.350 -0.013 0.000 0.192 52 E C 2.426 179.020 176.600 -0.010 0.000 0.991 52 E CA 1.122 57.518 56.400 -0.005 0.000 0.799 52 E CB -0.965 28.735 29.700 0.000 0.000 0.748 52 E HN 0.452 nan 8.360 nan 0.000 0.449 53 V N 1.552 121.458 119.914 -0.012 0.000 2.392 53 V HA -0.269 3.844 4.120 -0.013 0.000 0.249 53 V C 2.565 178.644 176.094 -0.025 0.000 1.059 53 V CA 1.979 64.267 62.300 -0.020 0.000 1.051 53 V CB -0.499 31.310 31.823 -0.024 0.000 0.658 53 V HN 0.216 nan 8.190 nan 0.000 0.455 54 Q N 0.533 120.318 119.800 -0.025 0.000 2.119 54 Q HA -0.103 4.229 4.340 -0.013 0.000 0.201 54 Q C 2.078 178.067 176.000 -0.019 0.000 0.972 54 Q CA 2.097 57.885 55.803 -0.026 0.000 0.847 54 Q CB -0.525 28.198 28.738 -0.024 0.000 0.903 54 Q HN 0.593 nan 8.270 nan 0.000 0.433 55 A N -0.584 122.226 122.820 -0.015 0.000 1.898 55 A HA -0.123 4.190 4.320 -0.013 0.000 0.216 55 A C 2.283 179.859 177.584 -0.014 0.000 1.181 55 A CA 1.664 53.694 52.037 -0.013 0.000 0.620 55 A CB -1.075 17.918 19.000 -0.010 0.000 0.819 55 A HN 0.448 nan 8.150 nan 0.000 0.442 56 S N -0.528 115.163 115.700 -0.016 0.000 2.356 56 S HA -0.138 4.324 4.470 -0.013 0.000 0.223 56 S C 1.926 176.515 174.600 -0.019 0.000 1.032 56 S CA 1.804 59.994 58.200 -0.018 0.000 1.005 56 S CB -0.488 62.701 63.200 -0.019 0.000 0.867 56 S HN 0.287 nan 8.310 nan 0.000 0.449 57 V N 2.013 121.915 119.914 -0.019 0.000 2.307 57 V HA -0.136 3.977 4.120 -0.013 0.000 0.245 57 V C 2.955 179.041 176.094 -0.013 0.000 1.045 57 V CA 2.146 64.436 62.300 -0.017 0.000 1.024 57 V CB -1.581 30.230 31.823 -0.019 0.000 0.651 57 V HN 0.861 nan 8.190 nan 0.000 0.449 58 T N -0.778 113.768 114.554 -0.013 0.000 2.759 58 T HA -0.173 4.169 4.350 -0.013 0.000 0.269 58 T C 1.891 176.584 174.700 -0.011 0.000 1.042 58 T CA 1.616 63.710 62.100 -0.010 0.000 1.140 58 T CB -0.484 68.378 68.868 -0.009 0.000 0.864 58 T HN 0.461 nan 8.240 nan 0.000 0.455 59 A N 1.738 124.550 122.820 -0.013 0.000 1.930 59 A HA 0.320 4.632 4.320 -0.013 0.000 0.217 59 A C 2.734 180.307 177.584 -0.018 0.000 1.175 59 A CA 1.502 53.530 52.037 -0.015 0.000 0.627 59 A CB -1.588 17.403 19.000 -0.016 0.000 0.815 59 A HN 0.614 nan 8.150 nan 0.000 0.443 60 G N 0.382 109.170 108.800 -0.020 0.000 2.459 60 G HA2 -0.239 3.713 3.960 -0.013 0.000 0.217 60 G HA3 -0.239 3.713 3.960 -0.013 0.000 0.217 60 G C 1.506 176.393 174.900 -0.021 0.000 1.183 60 G CA 1.250 46.336 45.100 -0.024 0.000 0.776 60 G HN 0.468 nan 8.290 nan 0.000 0.552 61 I N 0.315 120.876 120.570 -0.014 0.000 2.264 61 I HA -0.147 4.015 4.170 -0.013 0.000 0.248 61 I C 2.687 178.798 176.117 -0.011 0.000 1.111 61 I CA 1.386 62.680 61.300 -0.010 0.000 1.382 61 I CB -0.168 37.829 38.000 -0.004 0.000 1.060 61 I HN 0.251 nan 8.210 nan 0.000 0.418 62 E N 0.643 120.836 120.200 -0.012 0.000 2.072 62 E HA -0.177 4.165 4.350 -0.013 0.000 0.190 62 E C 1.796 178.387 176.600 -0.014 0.000 0.982 62 E CA 0.986 57.379 56.400 -0.011 0.000 0.803 62 E CB 0.119 29.812 29.700 -0.010 0.000 0.755 62 E HN 0.410 nan 8.360 nan 0.000 0.453 63 N N 0.426 119.115 118.700 -0.018 0.000 2.331 63 N HA -0.069 4.664 4.740 -0.013 0.000 0.180 63 N C 1.527 177.022 175.510 -0.025 0.000 1.019 63 N CA 0.565 53.601 53.050 -0.022 0.000 0.881 63 N CB -0.038 38.434 38.487 -0.026 0.000 0.972 63 N HN 0.180 nan 8.380 nan 0.000 0.435 64 I N 0.813 121.368 120.570 -0.026 0.000 2.657 64 I HA -0.219 3.944 4.170 -0.013 0.000 0.261 64 I C 1.582 177.686 176.117 -0.021 0.000 1.212 64 I CA 0.872 62.154 61.300 -0.028 0.000 1.453 64 I CB -0.033 37.951 38.000 -0.027 0.000 1.092 64 I HN 0.121 nan 8.210 nan 0.000 0.452 65 R N 0.928 121.418 120.500 -0.017 0.000 2.316 65 R HA -0.051 4.282 4.340 -0.013 0.000 0.202 65 R C 1.395 177.687 176.300 -0.012 0.000 1.029 65 R CA 0.481 56.574 56.100 -0.012 0.000 1.018 65 R CB -0.198 30.096 30.300 -0.010 0.000 0.888 65 R HN 0.497 nan 8.270 nan 0.000 0.471 66 R N -0.146 120.345 120.500 -0.015 0.000 2.552 66 R HA 0.227 4.559 4.340 -0.013 0.000 0.314 66 R C -0.419 175.871 176.300 -0.017 0.000 1.041 66 R CA -0.204 55.887 56.100 -0.015 0.000 1.076 66 R CB 0.430 30.721 30.300 -0.015 0.000 1.290 66 R HN -0.147 nan 8.270 nan 0.000 0.563 67 V N 2.498 122.401 119.914 -0.019 0.000 2.407 67 V HA 0.118 4.230 4.120 -0.013 0.000 0.278 67 V C -0.262 175.825 176.094 -0.012 0.000 1.037 67 V CA -0.936 61.352 62.300 -0.020 0.000 0.900 67 V CB 1.218 33.024 31.823 -0.029 0.000 0.983 67 V HN 0.292 nan 8.190 nan 0.000 0.459 68 N N 3.983 122.678 118.700 -0.008 0.000 2.438 68 N HA 0.291 5.024 4.740 -0.013 0.000 0.267 68 N C 1.174 176.684 175.510 0.000 0.000 1.222 68 N CA 1.147 54.195 53.050 -0.003 0.000 0.930 68 N CB 0.942 39.429 38.487 -0.001 0.000 1.083 68 N HN 1.092 nan 8.380 nan 0.000 0.476 69 G N 0.832 109.633 108.800 0.001 0.000 2.159 69 G HA2 -0.204 3.748 3.960 -0.013 0.000 0.256 69 G HA3 -0.204 3.748 3.960 -0.013 0.000 0.256 69 G C 0.522 175.425 174.900 0.003 0.000 0.977 69 G CA -0.005 45.098 45.100 0.005 0.000 0.652 69 G HN 0.849 nan 8.290 nan 0.000 0.531 70 G N -0.437 108.361 108.800 -0.003 0.000 2.467 70 G HA2 0.538 4.490 3.960 -0.013 0.000 0.257 70 G HA3 0.538 4.490 3.960 -0.013 0.000 0.257 70 G C -0.297 174.601 174.900 -0.004 0.000 1.227 70 G CA 0.557 45.652 45.100 -0.007 0.000 0.835 70 G HN 0.637 nan 8.290 nan 0.000 0.556 71 E N 0.915 121.114 120.200 -0.003 0.000 2.321 71 E HA 0.364 4.706 4.350 -0.013 0.000 0.281 71 E C -1.278 175.323 176.600 0.000 0.000 0.910 71 E CA -0.671 55.729 56.400 0.000 0.000 0.770 71 E CB 2.348 32.051 29.700 0.005 0.000 1.225 71 E HN 0.294 nan 8.360 nan 0.000 0.417 72 V N 5.898 125.812 119.914 -0.000 0.000 2.546 72 V HA 0.191 4.303 4.120 -0.013 0.000 0.284 72 V C 0.999 177.097 176.094 0.007 0.000 1.050 72 V CA -0.035 62.267 62.300 0.002 0.000 0.981 72 V CB 1.297 33.121 31.823 0.001 0.000 0.990 72 V HN 0.786 nan 8.190 nan 0.000 0.474 73 L N 3.067 124.296 121.223 0.010 0.000 2.362 73 L HA 0.265 4.598 4.340 -0.013 0.000 0.204 73 L C 0.839 177.716 176.870 0.011 0.000 1.060 73 L CA 0.572 55.418 54.840 0.010 0.000 0.827 73 L CB 0.554 42.620 42.059 0.013 0.000 1.027 73 L HN 0.832 nan 8.230 nan 0.000 0.474 74 S N -0.417 115.292 115.700 0.015 0.000 2.615 74 S HA 0.553 5.016 4.470 -0.013 0.000 0.269 74 S C -1.459 173.160 174.600 0.032 0.000 1.161 74 S CA -0.924 57.287 58.200 0.019 0.000 0.817 74 S CB 2.320 65.526 63.200 0.010 0.000 1.131 74 S HN 0.291 nan 8.310 nan 0.000 0.467 75 N N 0.079 118.810 118.700 0.052 0.000 2.859 75 N HA 0.547 5.279 4.740 -0.013 0.000 0.250 75 N C -1.798 173.806 175.510 0.157 0.000 1.341 75 N CA -0.495 52.600 53.050 0.075 0.000 0.881 75 N CB 1.670 40.185 38.487 0.045 0.000 1.516 75 N HN 0.940 nan 8.380 nan 0.000 0.503 76 H N -0.593 118.477 119.070 0.000 0.000 3.043 76 H HA 0.603 5.151 4.556 -0.013 0.000 0.317 76 H C -1.680 173.650 175.328 0.002 0.000 1.321 76 H CA -0.331 55.718 56.048 0.002 0.000 1.243 76 H CB 1.212 30.976 29.762 0.004 0.000 1.924 76 H HN 0.647 nan 8.280 nan 0.000 0.527 77 I N 4.478 124.691 120.570 -0.595 0.000 2.582 77 I HA 0.407 4.570 4.170 -0.013 0.000 0.292 77 I C -0.596 175.210 176.117 -0.518 0.000 1.066 77 I CA -0.744 60.325 61.300 -0.385 0.000 1.053 77 I CB 2.046 39.914 38.000 -0.220 0.000 1.241 77 I HN 0.386 nan 8.210 nan 0.000 0.421 78 I N 4.524 124.961 120.570 -0.222 0.000 2.410 78 I HA 0.350 4.512 4.170 -0.013 0.000 0.286 78 I C 1.021 177.107 176.117 -0.051 0.000 1.009 78 I CA -0.207 61.030 61.300 -0.104 0.000 1.111 78 I CB 2.042 40.048 38.000 0.010 0.000 1.262 78 I HN 0.741 nan 8.210 nan 0.000 0.443 79 A N 6.210 129.005 122.820 -0.041 0.000 1.902 79 A HA 0.023 4.335 4.320 -0.013 0.000 0.217 79 A C 1.204 178.788 177.584 -0.000 0.000 1.181 79 A CA 1.322 53.346 52.037 -0.021 0.000 0.623 79 A CB -0.041 18.949 19.000 -0.016 0.000 0.818 79 A HN 0.721 nan 8.150 nan 0.000 0.443 80 R N -0.015 120.492 120.500 0.012 0.000 2.734 80 R HA 0.275 4.608 4.340 -0.013 0.000 0.268 80 R C -2.952 173.373 176.300 0.042 0.000 1.785 80 R CA -1.387 54.726 56.100 0.021 0.000 1.461 80 R CB 1.281 31.591 30.300 0.016 0.000 1.308 80 R HN 0.304 nan 8.270 nan 0.000 0.586 81 P HA -0.028 nan 4.420 nan 0.000 0.271 81 P C -0.598 176.768 177.300 0.109 0.000 1.218 81 P CA -0.141 63.010 63.100 0.085 0.000 0.780 81 P CB 0.744 32.488 31.700 0.073 0.000 0.901 82 H N 2.011 121.108 119.070 0.045 0.000 2.790 82 H HA 0.016 4.562 4.556 -0.016 0.000 0.358 82 H C 0.837 176.205 175.328 0.068 0.000 1.103 82 H CA 0.414 56.493 56.048 0.050 0.000 1.426 82 H CB 0.969 30.759 29.762 0.047 0.000 1.424 82 H HN 0.371 nan 8.280 nan 0.000 0.599 83 E N 2.723 122.925 120.200 0.002 0.000 2.209 83 E HA -0.192 4.150 4.350 -0.013 0.000 0.196 83 E C 1.845 178.647 176.600 0.337 0.000 0.993 83 E CA 1.236 57.720 56.400 0.139 0.000 0.819 83 E CB -0.122 29.611 29.700 0.056 0.000 0.745 83 E HN 0.716 nan 8.360 nan 0.000 0.477 84 N N -0.178 118.812 118.700 0.484 0.000 2.149 84 N HA -0.192 4.540 4.740 -0.013 0.000 0.188 84 N C 1.314 176.983 175.510 0.266 0.000 1.019 84 N CA 0.551 53.809 53.050 0.346 0.000 0.857 84 N CB 0.002 38.606 38.487 0.196 0.000 0.997 84 N HN 0.032 nan 8.380 nan 0.000 0.426 85 L N 1.593 122.943 121.223 0.212 0.000 2.127 85 L HA -0.158 4.175 4.340 -0.013 0.000 0.211 85 L C 2.210 179.137 176.870 0.096 0.000 1.089 85 L CA 1.412 56.329 54.840 0.128 0.000 0.757 85 L CB -0.485 41.638 42.059 0.106 0.000 0.899 85 L HN 0.236 nan 8.230 nan 0.000 0.434 86 E N -1.282 118.967 120.200 0.082 0.000 2.153 86 E HA -0.213 4.130 4.350 -0.013 0.000 0.194 86 E C 1.962 178.451 176.600 -0.185 0.000 0.988 86 E CA 1.360 57.713 56.400 -0.079 0.000 0.811 86 E CB -0.249 29.336 29.700 -0.193 0.000 0.746 86 E HN 0.571 nan 8.360 nan 0.000 0.466 87 Y N -0.530 119.799 120.300 0.048 0.000 2.511 87 Y HA 0.003 4.556 4.550 0.004 0.000 0.279 87 Y C 2.009 177.925 175.900 0.027 0.000 1.157 87 Y CA 0.164 58.286 58.100 0.037 0.000 1.300 87 Y CB 0.630 39.112 38.460 0.037 0.000 1.052 87 Y HN -0.154 nan 8.280 nan 0.000 0.529 88 V N -1.335 118.662 119.914 0.138 0.000 3.137 88 V HA 0.129 4.241 4.120 -0.013 0.000 0.236 88 V C 0.331 176.451 176.094 0.044 0.000 1.260 88 V CA 0.111 62.462 62.300 0.086 0.000 1.244 88 V CB 0.402 32.271 31.823 0.078 0.000 1.016 88 V HN -0.052 nan 8.190 nan 0.000 0.477 89 L N 2.389 123.633 121.223 0.035 0.000 2.343 89 L HA 0.418 4.750 4.340 -0.013 0.000 0.275 89 L C -2.048 174.820 176.870 -0.002 0.000 1.056 89 L CA -1.591 53.258 54.840 0.015 0.000 0.804 89 L CB 1.100 43.171 42.059 0.020 0.000 1.203 89 L HN 0.073 nan 8.230 nan 0.000 0.440 90 P HA 0.066 nan 4.420 nan 0.000 0.225 90 P C 0.450 177.731 177.300 -0.032 0.000 1.768 90 P CA 0.298 63.381 63.100 -0.027 0.000 0.943 90 P CB -0.458 31.219 31.700 -0.038 0.000 1.936 91 I N -1.822 118.730 120.570 -0.031 0.000 4.025 91 I HA 0.289 4.451 4.170 -0.013 0.000 0.336 91 I C 0.830 176.905 176.117 -0.070 0.000 1.390 91 I CA -0.729 60.546 61.300 -0.042 0.000 1.099 91 I CB 0.020 38.011 38.000 -0.015 0.000 1.049 91 I HN -0.087 nan 8.210 nan 0.000 0.394 92 R N 0.229 120.693 120.500 -0.061 0.000 2.719 92 R HA 0.308 4.641 4.340 -0.013 0.000 0.233 92 R C -0.587 175.676 176.300 -0.060 0.000 1.257 92 R CA -0.552 55.533 56.100 -0.025 0.000 1.109 92 R CB 0.203 30.494 30.300 -0.015 0.000 1.447 92 R HN -0.010 nan 8.270 nan 0.000 0.537 93 Y N 1.407 121.680 120.300 -0.044 0.000 2.487 93 Y HA 0.062 4.605 4.550 -0.013 0.000 0.339 93 Y C 0.083 175.968 175.900 -0.025 0.000 1.191 93 Y CA 0.739 58.822 58.100 -0.027 0.000 1.279 93 Y CB -1.158 37.286 38.460 -0.026 0.000 1.122 93 Y HN 0.798 nan 8.280 nan 0.000 0.500 94 T N 0.000 114.592 114.554 0.063 0.000 3.816 94 T HA 0.000 4.342 4.350 -0.013 0.000 0.228 94 T CA 0.000 62.121 62.100 0.035 0.000 1.349 94 T CB 0.000 68.886 68.868 0.030 0.000 0.612 94 T HN 0.000 nan 8.240 nan 0.000 0.658