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 2xux_1_Y DATA FIRST_RESID 2 DATA SEQUENCE RVKMHVKKGD TVLVASGKYK GRVGKVKEVL PKKYAVIVEG VNIVKKAVRV DATA SEQUENCE SPKYPQGGFI EKEAPLHASK VRPICPACGK PTRVRKKFLE NGKKIRVCAK DATA SEQUENCE CGGALD 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 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.320 176.300 0.034 0.000 0.893 2 R CA 0.000 56.117 56.100 0.027 0.000 0.921 2 R CB 0.000 30.312 30.300 0.021 0.000 0.687 3 V N 3.674 123.609 119.914 0.036 0.000 2.666 3 V HA -0.409 3.711 4.120 -0.000 0.000 0.147 3 V C 1.536 177.671 176.094 0.068 0.000 0.450 3 V CA 2.425 64.749 62.300 0.041 0.000 1.232 3 V CB -1.529 30.309 31.823 0.025 0.000 1.437 3 V HN 0.784 nan 8.190 nan 0.000 1.056 4 K N -0.498 119.958 120.400 0.093 0.000 2.361 4 K HA 0.289 4.609 4.320 -0.000 0.000 0.194 4 K C 0.719 177.497 176.600 0.296 0.000 1.032 4 K CA 0.102 56.489 56.287 0.167 0.000 1.048 4 K CB 0.218 32.807 32.500 0.147 0.000 0.842 4 K HN 0.532 nan 8.250 nan 0.000 0.526 5 M N 2.668 122.360 119.600 0.153 0.000 2.248 5 M HA 0.017 4.497 4.480 -0.000 0.000 0.343 5 M C -0.397 175.993 176.300 0.150 0.000 1.243 5 M CA 0.639 55.969 55.300 0.050 0.000 1.025 5 M CB -0.163 32.440 32.600 0.005 0.000 1.759 5 M HN 0.365 nan 8.290 nan 0.000 0.452 6 H N -1.254 117.875 119.070 0.099 0.000 2.990 6 H HA 0.453 5.009 4.556 -0.000 0.000 0.336 6 H C 0.523 175.886 175.328 0.059 0.000 1.306 6 H CA -1.277 54.843 56.048 0.120 0.000 1.118 6 H CB 0.131 30.042 29.762 0.248 0.000 1.856 6 H HN 0.283 nan 8.280 nan 0.000 0.538 7 V N -1.026 118.993 119.914 0.175 0.000 2.279 7 V HA -0.404 3.716 4.120 -0.000 0.000 0.258 7 V C 0.550 176.660 176.094 0.027 0.000 1.078 7 V CA 2.386 64.740 62.300 0.091 0.000 1.096 7 V CB -1.234 30.653 31.823 0.107 0.000 0.740 7 V HN 0.727 nan 8.190 nan 0.000 0.465 8 K N 0.175 120.591 120.400 0.026 0.000 2.354 8 K HA 0.726 5.046 4.320 -0.000 0.000 0.238 8 K C -0.065 176.483 176.600 -0.087 0.000 1.068 8 K CA -0.726 55.549 56.287 -0.021 0.000 0.925 8 K CB 1.022 33.524 32.500 0.003 0.000 1.286 8 K HN 0.661 nan 8.250 nan 0.000 0.500 9 K N -2.037 118.326 120.400 -0.062 0.000 1.928 9 K HA 0.426 4.746 4.320 -0.000 0.000 0.251 9 K C -0.280 176.297 176.600 -0.039 0.000 0.713 9 K CA -1.038 55.205 56.287 -0.073 0.000 0.547 9 K CB -0.031 32.426 32.500 -0.072 0.000 1.755 9 K HN 0.476 nan 8.250 nan 0.000 0.536 10 G N 1.569 110.349 108.800 -0.033 0.000 2.985 10 G HA2 0.361 4.321 3.960 -0.000 0.000 0.282 10 G HA3 0.361 4.321 3.960 -0.000 0.000 0.282 10 G C -0.898 173.991 174.900 -0.018 0.000 0.791 10 G CA 0.406 45.492 45.100 -0.022 0.000 1.934 10 G HN 0.608 nan 8.290 nan 0.000 0.563 11 D N -0.860 119.530 120.400 -0.016 0.000 3.455 11 D HA 0.405 5.045 4.640 -0.000 0.000 0.320 11 D C -0.151 176.144 176.300 -0.008 0.000 1.401 11 D CA -0.487 53.506 54.000 -0.011 0.000 0.982 11 D CB 0.237 41.030 40.800 -0.010 0.000 1.397 11 D HN -0.028 nan 8.370 nan 0.000 0.607 12 T N -0.379 114.172 114.554 -0.005 0.000 2.922 12 T HA 0.633 4.983 4.350 -0.000 0.000 0.285 12 T C -0.501 174.199 174.700 -0.000 0.000 1.005 12 T CA -0.472 61.627 62.100 -0.002 0.000 1.061 12 T CB 1.377 70.245 68.868 0.000 0.000 1.007 12 T HN 0.431 nan 8.240 nan 0.000 0.502 13 V N 1.633 121.548 119.914 0.002 0.000 3.230 13 V HA 0.727 4.847 4.120 -0.000 0.000 0.302 13 V C -1.974 174.125 176.094 0.009 0.000 1.421 13 V CA -0.930 61.373 62.300 0.005 0.000 1.065 13 V CB 2.409 34.233 31.823 0.002 0.000 1.097 13 V HN 0.724 nan 8.190 nan 0.000 0.460 14 L N 1.690 122.920 121.223 0.011 0.000 2.362 14 L HA 0.793 5.133 4.340 -0.000 0.000 0.271 14 L C -0.936 175.946 176.870 0.020 0.000 1.002 14 L CA -0.252 54.598 54.840 0.017 0.000 0.818 14 L CB 2.017 44.085 42.059 0.015 0.000 1.298 14 L HN 0.421 nan 8.230 nan 0.000 0.420 15 V N 5.081 125.013 119.914 0.029 0.000 2.406 15 V HA 0.559 4.679 4.120 -0.000 0.000 0.272 15 V C 0.907 177.024 176.094 0.038 0.000 1.043 15 V CA 0.265 62.587 62.300 0.036 0.000 0.915 15 V CB 0.783 32.641 31.823 0.059 0.000 0.988 15 V HN 0.957 nan 8.190 nan 0.000 0.466 16 A N 3.420 126.257 122.820 0.028 0.000 2.535 16 A HA 0.335 4.655 4.320 -0.000 0.000 0.273 16 A C 1.548 179.148 177.584 0.026 0.000 1.267 16 A CA 0.448 52.499 52.037 0.023 0.000 0.940 16 A CB 0.020 19.028 19.000 0.014 0.000 1.101 16 A HN 0.835 nan 8.150 nan 0.000 0.521 17 S N -0.448 115.275 115.700 0.038 0.000 2.184 17 S HA 0.497 4.967 4.470 -0.000 0.000 0.159 17 S C 1.374 176.004 174.600 0.049 0.000 1.364 17 S CA 0.739 58.962 58.200 0.039 0.000 2.236 17 S CB -0.667 62.560 63.200 0.045 0.000 0.365 17 S HN 0.598 nan 8.310 nan 0.000 0.359 18 G N 0.204 109.048 108.800 0.073 0.000 2.560 18 G HA2 0.270 4.230 3.960 -0.000 0.000 0.212 18 G HA3 0.270 4.230 3.960 -0.000 0.000 0.212 18 G C 1.006 175.959 174.900 0.089 0.000 2.038 18 G CA -0.131 45.011 45.100 0.069 0.000 0.728 18 G HN 0.524 nan 8.290 nan 0.000 0.784 19 K N -0.576 119.903 120.400 0.131 0.000 2.144 19 K HA -0.135 4.185 4.320 -0.000 0.000 0.209 19 K C 0.247 176.875 176.600 0.046 0.000 1.047 19 K CA 1.407 57.769 56.287 0.125 0.000 0.927 19 K CB -0.226 32.444 32.500 0.283 0.000 0.716 19 K HN 0.366 nan 8.250 nan 0.000 0.454 20 Y N 0.571 120.872 120.300 0.001 0.000 2.635 20 Y HA 0.183 4.733 4.550 -0.000 0.000 0.373 20 Y C -0.067 175.833 175.900 0.000 0.000 1.000 20 Y CA -1.136 56.964 58.100 -0.000 0.000 1.219 20 Y CB 0.496 38.956 38.460 -0.000 0.000 1.294 20 Y HN -0.299 nan 8.280 nan 0.000 0.612 21 K N 2.065 122.520 120.400 0.091 0.000 2.054 21 K HA 0.271 4.591 4.320 -0.000 0.000 0.242 21 K C 0.329 176.956 176.600 0.046 0.000 1.157 21 K CA 0.456 56.778 56.287 0.058 0.000 1.079 21 K CB -0.805 31.712 32.500 0.027 0.000 1.331 21 K HN 0.835 nan 8.250 nan 0.000 0.317 22 G N 3.946 112.782 108.800 0.060 0.000 2.940 22 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.273 22 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.273 22 G C 0.115 175.042 174.900 0.046 0.000 1.030 22 G CA -0.565 44.561 45.100 0.044 0.000 1.066 22 G HN 0.587 nan 8.290 nan 0.000 0.466 23 R N 0.448 120.985 120.500 0.061 0.000 2.541 23 R HA 0.299 4.639 4.340 -0.000 0.000 0.332 23 R C 1.118 177.443 176.300 0.041 0.000 0.951 23 R CA 0.394 56.526 56.100 0.055 0.000 1.136 23 R CB 0.463 30.817 30.300 0.090 0.000 1.449 23 R HN 1.322 nan 8.270 nan 0.000 0.531 24 V N 0.855 120.790 119.914 0.035 0.000 3.858 24 V HA -0.231 3.889 4.120 -0.000 0.000 0.532 24 V C 0.680 176.787 176.094 0.022 0.000 0.683 24 V CA 1.296 63.611 62.300 0.024 0.000 2.076 24 V CB -0.895 30.938 31.823 0.017 0.000 2.467 24 V HN 0.528 nan 8.190 nan 0.000 0.517 25 G N 3.671 112.481 108.800 0.016 0.000 3.086 25 G HA2 0.675 4.635 3.960 -0.000 0.000 0.282 25 G HA3 0.675 4.635 3.960 -0.000 0.000 0.282 25 G C -0.684 174.219 174.900 0.004 0.000 1.343 25 G CA -0.469 44.637 45.100 0.011 0.000 0.895 25 G HN 0.813 nan 8.290 nan 0.000 0.557 26 K N -1.050 119.350 120.400 0.001 0.000 2.731 26 K HA 0.531 4.851 4.320 -0.000 0.000 0.284 26 K C 0.588 177.184 176.600 -0.007 0.000 1.027 26 K CA -0.563 55.722 56.287 -0.003 0.000 1.040 26 K CB 0.500 32.998 32.500 -0.003 0.000 1.334 26 K HN 0.187 nan 8.250 nan 0.000 0.498 27 V N 1.976 121.885 119.914 -0.009 0.000 2.975 27 V HA -0.159 3.961 4.120 -0.000 0.000 0.300 27 V C 0.759 176.844 176.094 -0.016 0.000 1.186 27 V CA 0.998 63.291 62.300 -0.012 0.000 1.311 27 V CB 0.294 32.110 31.823 -0.012 0.000 0.917 27 V HN 0.732 nan 8.190 nan 0.000 0.512 28 K N 1.466 121.855 120.400 -0.019 0.000 2.358 28 K HA 0.230 4.550 4.320 -0.000 0.000 0.197 28 K C 0.241 176.825 176.600 -0.026 0.000 1.025 28 K CA -0.028 56.244 56.287 -0.025 0.000 1.104 28 K CB 0.172 32.656 32.500 -0.026 0.000 0.855 28 K HN 0.650 nan 8.250 nan 0.000 0.531 29 E N 0.726 120.914 120.200 -0.020 0.000 2.328 29 E HA -0.163 4.187 4.350 -0.000 0.000 0.233 29 E C -0.538 176.052 176.600 -0.017 0.000 1.219 29 E CA 0.424 56.814 56.400 -0.017 0.000 0.717 29 E CB -2.117 27.572 29.700 -0.018 0.000 1.210 29 E HN 0.111 nan 8.360 nan 0.000 0.381 30 V N 0.771 120.677 119.914 -0.013 0.000 2.975 30 V HA -0.227 3.893 4.120 -0.000 0.000 0.300 30 V C 1.909 178.008 176.094 0.008 0.000 1.186 30 V CA 0.478 62.778 62.300 -0.000 0.000 1.311 30 V CB 0.227 32.064 31.823 0.024 0.000 0.917 30 V HN 0.267 nan 8.190 nan 0.000 0.512 31 L N 5.210 126.440 121.223 0.012 0.000 2.004 31 L HA 0.088 4.428 4.340 -0.000 0.000 0.205 31 L C 0.165 177.064 176.870 0.049 0.000 1.089 31 L CA 1.893 56.744 54.840 0.018 0.000 0.756 31 L CB -2.376 39.684 42.059 0.002 0.000 0.900 31 L HN 0.669 nan 8.230 nan 0.000 0.440 32 P HA 0.093 nan 4.420 nan 0.000 0.269 32 P C 1.126 178.491 177.300 0.108 0.000 1.478 32 P CA 0.143 63.318 63.100 0.124 0.000 1.045 32 P CB 0.401 32.308 31.700 0.345 0.000 1.512 33 K N 1.616 122.056 120.400 0.067 0.000 2.113 33 K HA -0.114 4.206 4.320 -0.000 0.000 0.208 33 K C 1.538 178.161 176.600 0.040 0.000 1.047 33 K CA 1.224 57.541 56.287 0.051 0.000 0.928 33 K CB 0.074 32.592 32.500 0.030 0.000 0.716 33 K HN 0.004 nan 8.250 nan 0.000 0.446 34 K N -0.324 120.089 120.400 0.021 0.000 2.404 34 K HA -0.060 4.260 4.320 -0.000 0.000 0.194 34 K C -0.592 176.011 176.600 0.005 0.000 1.023 34 K CA -0.131 56.153 56.287 -0.004 0.000 1.094 34 K CB 0.167 32.648 32.500 -0.032 0.000 0.841 34 K HN 0.197 nan 8.250 nan 0.000 0.523 35 Y N 0.686 120.897 120.300 -0.149 0.000 2.983 35 Y HA -0.373 4.177 4.550 -0.000 0.000 0.185 35 Y C -0.477 175.256 175.900 -0.278 0.000 1.476 35 Y CA 0.329 58.289 58.100 -0.234 0.000 0.866 35 Y CB -1.222 37.084 38.460 -0.257 0.000 1.331 35 Y HN 0.265 nan 8.280 nan 0.000 0.403 36 A N 0.563 123.205 122.820 -0.298 0.000 2.529 36 A HA 0.924 5.244 4.320 -0.000 0.000 0.296 36 A C -0.336 177.147 177.584 -0.168 0.000 1.205 36 A CA -0.272 51.611 52.037 -0.257 0.000 0.671 36 A CB 0.883 19.776 19.000 -0.178 0.000 1.301 36 A HN 1.265 nan 8.150 nan 0.000 0.450 37 V N -3.457 116.387 119.914 -0.116 0.000 5.269 37 V HA 0.880 5.000 4.120 -0.000 0.000 0.294 37 V C 0.358 176.414 176.094 -0.064 0.000 1.520 37 V CA 0.449 62.704 62.300 -0.075 0.000 0.796 37 V CB 0.753 32.538 31.823 -0.063 0.000 1.354 37 V HN 1.551 nan 8.190 nan 0.000 0.438 38 I N -3.092 117.444 120.570 -0.056 0.000 3.918 38 I HA 0.326 4.496 4.170 -0.000 0.000 0.272 38 I C 1.134 177.217 176.117 -0.056 0.000 1.070 38 I CA 1.726 62.992 61.300 -0.057 0.000 1.366 38 I CB 0.545 38.519 38.000 -0.044 0.000 1.983 38 I HN 0.725 nan 8.210 nan 0.000 0.392 39 V N 1.940 121.830 119.914 -0.040 0.000 0.689 39 V HA -0.409 3.711 4.120 -0.000 0.000 0.092 39 V C 0.882 176.957 176.094 -0.031 0.000 0.795 39 V CA 2.407 64.690 62.300 -0.030 0.000 3.101 39 V CB -1.394 30.414 31.823 -0.025 0.000 0.198 39 V HN 0.633 nan 8.190 nan 0.000 0.107 40 E N 0.568 120.750 120.200 -0.030 0.000 2.753 40 E HA 0.302 4.652 4.350 -0.000 0.000 0.218 40 E C 0.931 177.501 176.600 -0.051 0.000 0.956 40 E CA 0.737 57.126 56.400 -0.020 0.000 1.244 40 E CB 0.547 30.259 29.700 0.020 0.000 1.114 40 E HN 0.780 nan 8.360 nan 0.000 0.530 41 G N 1.662 110.382 108.800 -0.134 0.000 2.434 41 G HA2 -0.079 3.881 3.960 -0.000 0.000 0.150 41 G HA3 -0.079 3.881 3.960 -0.000 0.000 0.150 41 G C 0.516 174.869 174.900 -0.912 0.000 1.744 41 G CA -0.060 44.832 45.100 -0.347 0.000 0.973 41 G HN 0.067 nan 8.290 nan 0.000 0.397 42 V N 1.847 121.190 119.914 -0.951 0.000 2.506 42 V HA 0.053 4.173 4.120 -0.000 0.000 0.296 42 V C -0.249 175.598 176.094 -0.412 0.000 1.004 42 V CA 0.495 62.283 62.300 -0.854 0.000 1.150 42 V CB -0.216 31.366 31.823 -0.401 0.000 0.911 42 V HN 0.481 nan 8.190 nan 0.000 0.476 43 N N 5.006 123.561 118.700 -0.241 0.000 2.269 43 N HA 0.829 5.569 4.740 -0.000 0.000 0.304 43 N C -0.698 174.809 175.510 -0.005 0.000 1.072 43 N CA -0.595 52.420 53.050 -0.057 0.000 0.802 43 N CB 2.100 40.605 38.487 0.029 0.000 1.348 43 N HN 0.543 nan 8.380 nan 0.000 0.484 44 I N -0.780 119.773 120.570 -0.028 0.000 3.458 44 I HA 0.483 4.653 4.170 -0.000 0.000 0.316 44 I C -1.027 175.047 176.117 -0.071 0.000 1.202 44 I CA -1.202 60.077 61.300 -0.035 0.000 0.929 44 I CB 1.777 39.754 38.000 -0.039 0.000 1.340 44 I HN -0.005 nan 8.210 nan 0.000 0.481 45 V N 2.187 122.031 119.914 -0.117 0.000 2.349 45 V HA 0.301 4.421 4.120 -0.000 0.000 0.284 45 V C 0.275 176.227 176.094 -0.236 0.000 1.014 45 V CA -0.519 61.652 62.300 -0.216 0.000 0.826 45 V CB 1.257 32.869 31.823 -0.352 0.000 1.009 45 V HN 0.584 nan 8.190 nan 0.000 0.431 46 K N 2.862 123.170 120.400 -0.154 0.000 2.706 46 K HA 0.257 4.577 4.320 -0.000 0.000 0.290 46 K C 0.540 177.080 176.600 -0.100 0.000 1.063 46 K CA 0.209 56.447 56.287 -0.081 0.000 0.967 46 K CB 0.369 32.864 32.500 -0.009 0.000 1.157 46 K HN 0.434 nan 8.250 nan 0.000 0.476 47 K N -0.795 119.648 120.400 0.071 0.000 2.548 47 K HA 0.288 4.608 4.320 -0.000 0.000 0.209 47 K C -1.195 175.588 176.600 0.306 0.000 1.420 47 K CA 0.456 56.912 56.287 0.281 0.000 0.985 47 K CB 0.955 33.632 32.500 0.296 0.000 1.249 47 K HN 0.652 nan 8.250 nan 0.000 0.557 48 A N 1.555 124.469 122.820 0.157 0.000 1.463 48 A HA -0.154 4.166 4.320 -0.000 0.000 0.231 48 A C 0.305 177.931 177.584 0.070 0.000 1.159 48 A CA 0.312 52.382 52.037 0.055 0.000 0.916 48 A CB -1.295 17.770 19.000 0.109 0.000 1.047 48 A HN 0.028 nan 8.150 nan 0.000 0.190 49 V N 3.822 123.731 119.914 -0.009 0.000 3.032 49 V HA 0.083 4.203 4.120 -0.000 0.000 0.307 49 V C 1.533 177.616 176.094 -0.018 0.000 1.097 49 V CA 1.039 63.334 62.300 -0.008 0.000 1.191 49 V CB 0.441 32.245 31.823 -0.033 0.000 0.964 49 V HN 1.098 nan 8.190 nan 0.000 0.494 50 R N 2.475 122.988 120.500 0.020 0.000 4.902 50 R HA 0.224 4.564 4.340 -0.000 0.000 0.201 50 R C -0.618 175.697 176.300 0.024 0.000 2.020 50 R CA -0.169 55.964 56.100 0.055 0.000 1.674 50 R CB -1.499 28.833 30.300 0.053 0.000 1.349 50 R HN 0.342 nan 8.270 nan 0.000 0.813 51 V N 0.873 120.768 119.914 -0.031 0.000 2.421 51 V HA -0.019 4.101 4.120 -0.000 0.000 0.271 51 V C 1.132 177.226 176.094 0.001 0.000 1.031 51 V CA 0.120 62.395 62.300 -0.043 0.000 1.032 51 V CB 0.593 32.351 31.823 -0.108 0.000 1.009 51 V HN 0.618 nan 8.190 nan 0.000 0.477 52 S N 6.076 121.789 115.700 0.022 0.000 2.381 52 S HA -0.191 4.279 4.470 -0.000 0.000 0.230 52 S C -0.090 174.543 174.600 0.055 0.000 1.052 52 S CA 2.230 60.456 58.200 0.043 0.000 1.068 52 S CB -1.201 62.015 63.200 0.028 0.000 0.918 52 S HN 0.775 nan 8.310 nan 0.000 0.448 53 P HA -0.190 nan 4.420 nan 0.000 0.219 53 P C 1.348 178.692 177.300 0.074 0.000 1.153 53 P CA 1.752 64.870 63.100 0.031 0.000 0.865 53 P CB 0.092 31.790 31.700 -0.004 0.000 0.788 54 K N -4.267 116.214 120.400 0.136 0.000 2.567 54 K HA 0.081 4.401 4.320 -0.000 0.000 0.199 54 K C -0.181 176.681 176.600 0.437 0.000 1.412 54 K CA 0.032 56.491 56.287 0.288 0.000 1.020 54 K CB 0.607 33.335 32.500 0.380 0.000 1.487 54 K HN -0.178 nan 8.250 nan 0.000 0.531 55 Y N 2.958 123.268 120.300 0.017 0.000 2.804 55 Y HA 0.267 4.817 4.550 0.000 0.000 0.330 55 Y C -1.946 173.964 175.900 0.017 0.000 1.092 55 Y CA -3.425 54.687 58.100 0.021 0.000 1.315 55 Y CB 0.638 39.115 38.460 0.029 0.000 1.188 55 Y HN 0.118 nan 8.280 nan 0.000 0.512 56 P HA -0.260 nan 4.420 nan 0.000 0.218 56 P C -0.001 177.349 177.300 0.083 0.000 1.152 56 P CA 1.530 64.682 63.100 0.087 0.000 0.857 56 P CB 1.023 32.755 31.700 0.053 0.000 0.787 57 Q N -4.327 115.531 119.800 0.096 0.000 2.849 57 Q HA 0.393 4.733 4.340 -0.000 0.000 0.267 57 Q C 0.102 176.145 176.000 0.070 0.000 0.957 57 Q CA 0.093 55.940 55.803 0.074 0.000 0.856 57 Q CB 0.195 28.957 28.738 0.040 0.000 1.740 57 Q HN 0.157 nan 8.270 nan 0.000 0.441 58 G N 0.906 109.741 108.800 0.057 0.000 2.228 58 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.270 58 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.270 58 G C 0.579 175.543 174.900 0.107 0.000 0.976 58 G CA 0.564 45.690 45.100 0.044 0.000 0.636 58 G HN 1.306 nan 8.290 nan 0.000 0.542 59 G N -0.985 107.919 108.800 0.174 0.000 2.241 59 G HA2 0.342 4.302 3.960 -0.000 0.000 0.235 59 G HA3 0.342 4.302 3.960 -0.000 0.000 0.235 59 G C 0.102 175.232 174.900 0.384 0.000 1.127 59 G CA 0.936 46.205 45.100 0.283 0.000 0.867 59 G HN 1.189 nan 8.290 nan 0.000 0.473 60 F N 1.785 121.802 119.950 0.112 0.000 2.991 60 F HA 0.294 4.821 4.527 -0.000 0.000 0.315 60 F C -0.224 175.614 175.800 0.063 0.000 1.263 60 F CA -1.046 57.004 58.000 0.083 0.000 0.886 60 F CB -0.648 38.383 39.000 0.051 0.000 1.589 60 F HN 0.469 nan 8.300 nan 0.000 0.488 61 I N 0.586 121.199 120.570 0.073 0.000 2.797 61 I HA 0.542 4.712 4.170 -0.000 0.000 0.307 61 I C -0.724 175.381 176.117 -0.019 0.000 1.033 61 I CA -0.163 61.115 61.300 -0.037 0.000 1.071 61 I CB 1.901 39.883 38.000 -0.029 0.000 1.255 61 I HN 0.114 nan 8.210 nan 0.000 0.445 62 E N 4.118 124.289 120.200 -0.049 0.000 2.442 62 E HA 0.395 4.745 4.350 -0.000 0.000 0.271 62 E C -1.331 175.253 176.600 -0.027 0.000 1.002 62 E CA -0.538 55.848 56.400 -0.023 0.000 0.864 62 E CB 2.335 32.010 29.700 -0.041 0.000 1.573 62 E HN 0.607 nan 8.360 nan 0.000 0.456 63 K N 0.466 120.854 120.400 -0.021 0.000 2.552 63 K HA 0.343 4.663 4.320 -0.000 0.000 0.288 63 K C -0.066 176.515 176.600 -0.032 0.000 0.976 63 K CA -0.580 55.694 56.287 -0.022 0.000 1.407 63 K CB -0.045 32.445 32.500 -0.017 0.000 1.832 63 K HN 0.286 nan 8.250 nan 0.000 0.806 64 E N -0.079 120.097 120.200 -0.040 0.000 2.292 64 E HA 0.469 4.819 4.350 -0.000 0.000 0.258 64 E C -0.963 175.594 176.600 -0.073 0.000 1.115 64 E CA -0.760 55.599 56.400 -0.067 0.000 0.929 64 E CB 1.136 30.793 29.700 -0.071 0.000 1.161 64 E HN 0.540 nan 8.360 nan 0.000 0.453 65 A N 0.958 123.715 122.820 -0.105 0.000 2.337 65 A HA 0.509 4.829 4.320 -0.000 0.000 0.331 65 A C -1.959 175.569 177.584 -0.094 0.000 1.137 65 A CA -1.603 50.379 52.037 -0.092 0.000 0.807 65 A CB 0.513 19.453 19.000 -0.100 0.000 1.250 65 A HN 0.427 nan 8.150 nan 0.000 0.468 66 P HA -0.171 nan 4.420 nan 0.000 0.216 66 P C 0.203 177.453 177.300 -0.083 0.000 1.167 66 P CA 1.701 64.756 63.100 -0.076 0.000 0.933 66 P CB -0.169 31.489 31.700 -0.070 0.000 0.793 67 L N -3.784 117.393 121.223 -0.077 0.000 0.626 67 L HA -0.182 4.158 4.340 -0.000 0.000 0.357 67 L C -0.070 176.783 176.870 -0.028 0.000 1.004 67 L CA 0.391 55.200 54.840 -0.052 0.000 1.223 67 L CB -0.849 41.165 42.059 -0.074 0.000 0.120 67 L HN 0.288 nan 8.230 nan 0.000 0.114 68 H N 3.975 123.014 119.070 -0.050 0.000 2.790 68 H HA 0.407 4.963 4.556 -0.000 0.000 0.358 68 H C 0.966 176.245 175.328 -0.082 0.000 1.103 68 H CA 0.748 56.771 56.048 -0.042 0.000 1.426 68 H CB 1.469 31.230 29.762 -0.002 0.000 1.424 68 H HN 0.754 nan 8.280 nan 0.000 0.599 69 A N 3.134 126.108 122.820 0.256 0.000 2.167 69 A HA -0.073 4.247 4.320 -0.000 0.000 0.214 69 A C 2.077 179.705 177.584 0.073 0.000 1.151 69 A CA 1.047 53.069 52.037 -0.024 0.000 0.735 69 A CB -0.033 18.656 19.000 -0.519 0.000 0.802 69 A HN 0.561 nan 8.150 nan 0.000 0.467 70 S N -0.881 114.933 115.700 0.191 0.000 2.634 70 S HA 0.131 4.601 4.470 -0.000 0.000 0.221 70 S C 1.161 175.727 174.600 -0.056 0.000 0.952 70 S CA 0.103 58.288 58.200 -0.024 0.000 0.930 70 S CB -0.331 62.747 63.200 -0.203 0.000 0.780 70 S HN 0.558 nan 8.310 nan 0.000 0.498 71 K N 0.823 121.219 120.400 -0.007 0.000 2.374 71 K HA 0.199 4.519 4.320 -0.000 0.000 0.202 71 K C 0.243 176.848 176.600 0.009 0.000 1.040 71 K CA 0.091 56.376 56.287 -0.003 0.000 1.085 71 K CB 1.191 33.698 32.500 0.013 0.000 0.873 71 K HN 0.407 nan 8.250 nan 0.000 0.539 72 V N -0.632 119.289 119.914 0.011 0.000 2.732 72 V HA 0.555 4.675 4.120 -0.000 0.000 0.310 72 V C -0.726 175.376 176.094 0.013 0.000 1.053 72 V CA -1.076 61.230 62.300 0.010 0.000 0.957 72 V CB 1.583 33.409 31.823 0.004 0.000 1.018 72 V HN 0.067 nan 8.190 nan 0.000 0.452 73 R N 3.413 123.921 120.500 0.013 0.000 2.628 73 R HA 0.548 4.888 4.340 -0.000 0.000 0.288 73 R C -2.729 173.578 176.300 0.012 0.000 0.980 73 R CA -1.896 54.212 56.100 0.014 0.000 0.891 73 R CB 2.341 32.649 30.300 0.013 0.000 1.188 73 R HN 0.582 nan 8.270 nan 0.000 0.450 74 P HA -0.047 nan 4.420 nan 0.000 0.279 74 P C -0.285 177.019 177.300 0.007 0.000 1.343 74 P CA 0.240 63.345 63.100 0.009 0.000 0.940 74 P CB 0.922 32.627 31.700 0.009 0.000 1.231 75 I N -2.617 117.957 120.570 0.006 0.000 2.744 75 I HA 0.354 4.524 4.170 -0.000 0.000 0.285 75 I C -1.951 174.168 176.117 0.004 0.000 1.530 75 I CA -0.256 61.047 61.300 0.005 0.000 1.064 75 I CB 0.939 38.943 38.000 0.006 0.000 1.429 75 I HN 0.642 nan 8.210 nan 0.000 0.425 76 C N 7.271 126.573 119.300 0.004 0.000 3.175 76 C HA 0.395 4.855 4.460 -0.000 0.000 0.399 76 C C -2.613 172.378 174.990 0.003 0.000 1.053 76 C CA -0.350 58.670 59.018 0.003 0.000 1.102 76 C CB 1.807 29.549 27.740 0.003 0.000 1.488 76 C HN 0.751 nan 8.230 nan 0.000 0.580 77 P HA -0.033 nan 4.420 nan 0.000 0.016 77 P C 0.143 177.445 177.300 0.002 0.000 0.541 77 P CA 2.372 65.473 63.100 0.002 0.000 1.033 77 P CB -0.647 31.054 31.700 0.002 0.000 1.901 78 A N -1.863 120.958 122.820 0.003 0.000 4.354 78 A HA 0.287 4.607 4.320 -0.000 0.000 0.145 78 A C 0.327 177.914 177.584 0.004 0.000 1.208 78 A CA 0.001 52.040 52.037 0.003 0.000 1.177 78 A CB -0.765 18.237 19.000 0.003 0.000 1.473 78 A HN 0.518 nan 8.150 nan 0.000 0.712 79 C N -0.869 118.434 119.300 0.004 0.000 2.942 79 C HA 0.826 5.286 4.460 -0.000 0.000 0.353 79 C C 2.217 177.211 174.990 0.006 0.000 2.933 79 C CA 1.063 60.085 59.018 0.005 0.000 1.840 79 C CB 0.445 28.188 27.740 0.005 0.000 2.833 79 C HN 2.209 nan 8.230 nan 0.000 0.440 80 G N -0.299 108.505 108.800 0.007 0.000 2.575 80 G HA2 0.057 4.017 3.960 -0.000 0.000 0.215 80 G HA3 0.057 4.017 3.960 -0.000 0.000 0.215 80 G C 0.392 175.297 174.900 0.009 0.000 1.262 80 G CA 1.006 46.111 45.100 0.008 0.000 0.807 80 G HN 1.241 nan 8.290 nan 0.000 0.567 81 K N -0.206 120.199 120.400 0.009 0.000 7.076 81 K HA -0.122 4.198 4.320 -0.000 0.000 0.747 81 K C -2.619 173.988 176.600 0.011 0.000 2.505 81 K CA -0.136 56.157 56.287 0.009 0.000 1.814 81 K CB -0.379 32.125 32.500 0.007 0.000 2.142 81 K HN 0.138 nan 8.250 nan 0.000 0.274 82 P HA -0.091 nan 4.420 nan 0.000 0.266 82 P C -0.475 176.835 177.300 0.015 0.000 1.186 82 P CA 0.276 63.386 63.100 0.017 0.000 0.767 82 P CB 0.409 32.119 31.700 0.017 0.000 0.820 83 T N 1.176 115.741 114.554 0.018 0.000 2.749 83 T HA 0.409 4.759 4.350 -0.000 0.000 0.295 83 T C 0.022 174.731 174.700 0.014 0.000 0.936 83 T CA -0.711 61.397 62.100 0.014 0.000 1.060 83 T CB 0.812 69.688 68.868 0.012 0.000 0.904 83 T HN 0.272 nan 8.240 nan 0.000 0.500 84 R N 2.084 122.591 120.500 0.011 0.000 2.810 84 R HA 0.804 5.144 4.340 -0.000 0.000 0.245 84 R C -1.211 175.095 176.300 0.011 0.000 1.168 84 R CA -0.896 55.211 56.100 0.012 0.000 1.096 84 R CB 1.339 31.645 30.300 0.010 0.000 1.259 84 R HN 0.612 nan 8.270 nan 0.000 0.518 85 V N 0.783 120.704 119.914 0.011 0.000 2.841 85 V HA 0.537 4.657 4.120 -0.000 0.000 0.310 85 V C -0.696 175.406 176.094 0.013 0.000 1.090 85 V CA -0.943 61.364 62.300 0.012 0.000 0.930 85 V CB 1.833 33.663 31.823 0.012 0.000 1.014 85 V HN 0.725 nan 8.190 nan 0.000 0.425 86 R N 1.878 122.387 120.500 0.015 0.000 2.778 86 R HA 0.511 4.851 4.340 -0.000 0.000 0.277 86 R C 1.007 177.323 176.300 0.027 0.000 0.977 86 R CA -0.745 55.367 56.100 0.019 0.000 0.950 86 R CB 1.843 32.153 30.300 0.016 0.000 1.165 86 R HN 0.860 nan 8.270 nan 0.000 0.474 87 K N 1.348 121.770 120.400 0.037 0.000 2.314 87 K HA 0.041 4.361 4.320 -0.000 0.000 0.198 87 K C 0.001 176.643 176.600 0.070 0.000 1.045 87 K CA 0.424 56.740 56.287 0.050 0.000 0.988 87 K CB 0.290 32.825 32.500 0.058 0.000 0.783 87 K HN 0.533 nan 8.250 nan 0.000 0.484 88 K N -1.320 119.128 120.400 0.081 0.000 3.553 88 K HA -0.220 4.100 4.320 -0.000 0.000 0.303 88 K C 0.041 176.772 176.600 0.218 0.000 1.327 88 K CA 0.960 57.311 56.287 0.106 0.000 0.983 88 K CB -2.122 30.421 32.500 0.072 0.000 1.275 88 K HN 0.347 nan 8.250 nan 0.000 0.453 89 F N -1.898 118.052 119.950 -0.001 0.000 2.748 89 F HA -0.336 4.191 4.527 -0.000 0.000 0.370 89 F C 0.463 176.263 175.800 -0.001 0.000 0.620 89 F CA 2.152 60.151 58.000 -0.000 0.000 1.233 89 F CB -1.167 37.833 39.000 -0.000 0.000 1.708 89 F HN 0.257 nan 8.300 nan 0.000 0.298 90 L N -5.514 115.732 121.223 0.039 0.000 4.293 90 L HA 0.366 4.706 4.340 -0.000 0.000 0.441 90 L C 0.964 177.826 176.870 -0.014 0.000 0.914 90 L CA 0.006 54.817 54.840 -0.049 0.000 1.791 90 L CB -0.231 41.774 42.059 -0.090 0.000 2.207 90 L HN -0.077 nan 8.230 nan 0.000 0.614 91 E N 1.165 121.375 120.200 0.018 0.000 4.286 91 E HA 0.478 4.828 4.350 -0.000 0.000 0.240 91 E C -0.804 175.807 176.600 0.018 0.000 1.038 91 E CA -0.445 55.962 56.400 0.013 0.000 1.074 91 E CB 0.171 29.879 29.700 0.013 0.000 2.386 91 E HN 0.185 nan 8.360 nan 0.000 0.487 92 N N -0.785 117.927 118.700 0.019 0.000 5.837 92 N HA 0.364 5.104 4.740 -0.000 0.000 0.135 92 N C -1.518 173.999 175.510 0.012 0.000 0.998 92 N CA 0.333 53.392 53.050 0.016 0.000 1.161 92 N CB 1.214 39.707 38.487 0.010 0.000 1.475 92 N HN 0.487 nan 8.380 nan 0.000 1.103 93 G N 0.957 109.765 108.800 0.013 0.000 2.642 93 G HA2 0.565 4.525 3.960 -0.000 0.000 0.293 93 G HA3 0.565 4.525 3.960 -0.000 0.000 0.293 93 G C -1.040 173.864 174.900 0.007 0.000 1.341 93 G CA -0.895 44.210 45.100 0.008 0.000 0.916 93 G HN 0.476 nan 8.290 nan 0.000 0.474 94 K N 0.864 121.267 120.400 0.004 0.000 3.045 94 K HA 0.355 4.675 4.320 -0.000 0.000 0.214 94 K C 0.108 176.710 176.600 0.005 0.000 1.213 94 K CA -0.640 55.649 56.287 0.004 0.000 1.111 94 K CB 0.860 33.360 32.500 -0.000 0.000 1.454 94 K HN 0.197 nan 8.250 nan 0.000 0.498 95 K N 1.360 121.763 120.400 0.006 0.000 2.518 95 K HA 0.037 4.357 4.320 -0.000 0.000 0.276 95 K C 0.280 176.883 176.600 0.005 0.000 0.974 95 K CA 0.095 56.386 56.287 0.005 0.000 0.986 95 K CB 0.513 33.016 32.500 0.005 0.000 0.901 95 K HN 0.366 nan 8.250 nan 0.000 0.497 96 I N 2.045 122.618 120.570 0.005 0.000 2.836 96 I HA -0.019 4.151 4.170 -0.000 0.000 0.285 96 I C 1.081 177.202 176.117 0.005 0.000 1.174 96 I CA 0.093 61.396 61.300 0.005 0.000 1.405 96 I CB 0.328 38.331 38.000 0.005 0.000 1.385 96 I HN 0.446 nan 8.210 nan 0.000 0.594 97 R N 5.210 125.713 120.500 0.006 0.000 2.429 97 R HA 0.350 4.690 4.340 -0.000 0.000 0.302 97 R C -0.958 175.344 176.300 0.004 0.000 1.268 97 R CA -0.048 56.055 56.100 0.006 0.000 1.090 97 R CB -0.118 30.186 30.300 0.007 0.000 1.102 97 R HN 0.598 nan 8.270 nan 0.000 0.522 98 V N 3.582 123.498 119.914 0.003 0.000 6.962 98 V HA -0.230 3.890 4.120 -0.000 0.000 0.371 98 V C 0.101 176.196 176.094 0.002 0.000 0.383 98 V CA 0.547 62.848 62.300 0.002 0.000 0.793 98 V CB -2.376 29.448 31.823 0.002 0.000 0.451 98 V HN 0.952 nan 8.190 nan 0.000 1.058 99 C N -0.364 118.936 119.300 0.001 0.000 4.981 99 C HA 0.505 4.965 4.460 -0.000 0.000 0.318 99 C C 1.596 176.587 174.990 0.001 0.000 2.031 99 C CA 1.196 60.215 59.018 0.002 0.000 1.768 99 C CB -0.750 26.992 27.740 0.002 0.000 1.832 99 C HN 2.780 nan 8.230 nan 0.000 0.468 100 A N 1.729 124.550 122.820 0.002 0.000 6.243 100 A HA -0.035 4.285 4.320 -0.000 0.000 0.382 100 A C 0.603 178.188 177.584 0.002 0.000 1.885 100 A CA 2.074 54.112 52.037 0.002 0.000 1.128 100 A CB -1.540 17.460 19.000 0.000 0.000 1.259 100 A HN 1.814 nan 8.150 nan 0.000 0.486 101 K N -2.540 117.862 120.400 0.003 0.000 5.393 101 K HA -0.200 4.120 4.320 -0.000 0.000 0.381 101 K C 1.000 177.602 176.600 0.003 0.000 1.015 101 K CA 0.721 57.010 56.287 0.003 0.000 1.190 101 K CB -2.053 30.448 32.500 0.002 0.000 1.752 101 K HN 1.905 nan 8.250 nan 0.000 0.409 102 C N 0.294 119.596 119.300 0.003 0.000 2.432 102 C HA 0.043 4.503 4.460 -0.000 0.000 0.277 102 C C 1.787 176.777 174.990 0.000 0.000 1.249 102 C CA 2.062 61.081 59.018 0.002 0.000 1.725 102 C CB -0.697 27.044 27.740 0.002 0.000 2.028 102 C HN 1.044 nan 8.230 nan 0.000 0.477 103 G N -0.948 107.852 108.800 0.000 0.000 4.025 103 G HA2 0.265 4.225 3.960 -0.000 0.000 0.195 103 G HA3 0.265 4.225 3.960 -0.000 0.000 0.195 103 G C 1.504 176.404 174.900 -0.001 0.000 1.546 103 G CA 1.023 46.122 45.100 -0.001 0.000 1.007 103 G HN 1.604 nan 8.290 nan 0.000 0.388 104 G N 1.720 110.518 108.800 -0.002 0.000 2.985 104 G HA2 0.121 4.081 3.960 -0.000 0.000 0.362 104 G HA3 0.121 4.081 3.960 -0.000 0.000 0.362 104 G C 1.892 176.791 174.900 -0.002 0.000 1.381 104 G CA 3.330 48.428 45.100 -0.002 0.000 1.360 104 G HN 2.747 nan 8.290 nan 0.000 0.810 105 A N -2.590 120.230 122.820 0.000 0.000 6.082 105 A HA 0.032 4.352 4.320 -0.000 0.000 0.269 105 A C 1.551 179.135 177.584 -0.001 0.000 2.078 105 A CA 2.226 54.263 52.037 0.000 0.000 0.711 105 A CB -1.269 17.731 19.000 -0.000 0.000 1.114 105 A HN 2.458 nan 8.150 nan 0.000 0.371 106 L N -2.343 118.879 121.223 -0.001 0.000 5.060 106 L HA -0.245 4.095 4.340 -0.000 0.000 0.408 106 L C 0.223 177.093 176.870 -0.001 0.000 0.917 106 L CA 1.776 56.614 54.840 -0.002 0.000 1.627 106 L CB -1.589 40.468 42.059 -0.003 0.000 1.732 106 L HN 1.370 nan 8.230 nan 0.000 0.611 107 D N 0.000 120.400 120.400 0.001 0.000 6.856 107 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 107 D CA 0.000 54.001 54.000 0.002 0.000 0.868 107 D CB 0.000 40.801 40.800 0.003 0.000 0.688 107 D HN 0.000 nan 8.370 nan 0.000 0.683