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 3gs4_1_B DATA FIRST_RESID 10 DATA SEQUENCE CPLMVKVLDA VRGSPAINVA VHVFRKAADD TWEPFASGKT SESGELHGLT DATA SEQUENCE TEEEFVEGIY KVEIDTKSYW KALGISPFHE HAEVVFTAND XXXRRYTIAA DATA SEQUENCE LLSPYSYSTT AVVTN 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 10 C HA 0.000 nan 4.460 nan 0.000 0.325 10 C C 0.000 174.984 174.990 -0.010 0.000 1.270 10 C CA 0.000 59.020 59.018 0.004 0.000 1.963 10 C CB 0.000 27.759 27.740 0.031 0.000 2.134 11 P HA 0.135 nan 4.420 nan 0.000 0.236 11 P C -0.017 177.219 177.300 -0.107 0.000 1.177 11 P CA 0.515 63.619 63.100 0.007 0.000 0.773 11 P CB 0.411 32.173 31.700 0.103 0.000 0.878 12 L N -0.199 120.867 121.223 -0.262 0.000 2.476 12 L HA 0.581 4.922 4.340 0.000 0.000 0.269 12 L C -1.119 175.621 176.870 -0.215 0.000 0.965 12 L CA -0.687 53.965 54.840 -0.314 0.000 0.845 12 L CB 2.036 43.681 42.059 -0.690 0.000 1.259 12 L HN -0.239 nan 8.230 nan 0.000 0.403 13 M N 4.987 124.479 119.600 -0.179 0.000 2.591 13 M HA 0.698 5.179 4.480 0.000 0.000 0.306 13 M C -1.814 174.357 176.300 -0.215 0.000 1.190 13 M CA -0.662 54.491 55.300 -0.245 0.000 0.889 13 M CB 2.325 34.760 32.600 -0.275 0.000 1.728 13 M HN 0.397 nan 8.290 nan 0.000 0.458 14 V N 3.408 123.174 119.914 -0.246 0.000 2.656 14 V HA 0.562 4.682 4.120 0.000 0.000 0.307 14 V C -0.861 175.122 176.094 -0.185 0.000 1.051 14 V CA -0.831 61.361 62.300 -0.180 0.000 0.893 14 V CB 2.155 33.893 31.823 -0.142 0.000 0.999 14 V HN 0.867 nan 8.190 nan 0.000 0.426 15 K N 3.400 123.717 120.400 -0.139 0.000 2.471 15 K HA 0.790 5.110 4.320 0.000 0.000 0.252 15 K C -1.828 174.710 176.600 -0.104 0.000 0.938 15 K CA -0.414 55.804 56.287 -0.116 0.000 0.796 15 K CB 2.078 34.524 32.500 -0.090 0.000 1.161 15 K HN 0.464 nan 8.250 nan 0.000 0.425 16 V N 5.490 125.332 119.914 -0.119 0.000 2.604 16 V HA 0.535 4.655 4.120 0.000 0.000 0.305 16 V C -0.615 175.393 176.094 -0.143 0.000 1.043 16 V CA -0.875 61.336 62.300 -0.147 0.000 0.888 16 V CB 1.493 33.183 31.823 -0.220 0.000 0.995 16 V HN 0.714 nan 8.190 nan 0.000 0.429 17 L N 2.857 124.011 121.223 -0.115 0.000 2.341 17 L HA 0.650 4.991 4.340 0.000 0.000 0.267 17 L C -0.960 175.874 176.870 -0.060 0.000 1.009 17 L CA -0.592 54.206 54.840 -0.070 0.000 0.819 17 L CB 2.383 44.434 42.059 -0.013 0.000 1.323 17 L HN 0.588 nan 8.230 nan 0.000 0.425 18 D N 1.165 121.559 120.400 -0.011 0.000 2.392 18 D HA 0.381 5.021 4.640 0.000 0.000 0.228 18 D C 0.322 176.728 176.300 0.176 0.000 1.074 18 D CA -0.347 53.705 54.000 0.088 0.000 0.838 18 D CB 2.245 43.108 40.800 0.104 0.000 1.067 18 D HN 0.606 nan 8.370 nan 0.000 0.511 19 A N 3.313 126.284 122.820 0.251 0.000 2.169 19 A HA 0.055 4.376 4.320 0.000 0.000 0.212 19 A C 1.863 179.568 177.584 0.201 0.000 1.153 19 A CA 0.369 52.525 52.037 0.198 0.000 0.756 19 A CB 0.143 19.252 19.000 0.181 0.000 0.813 19 A HN 0.479 nan 8.150 nan 0.000 0.471 20 V N -0.467 119.622 119.914 0.291 0.000 2.446 20 V HA -0.081 4.039 4.120 0.000 0.000 0.244 20 V C 2.390 178.593 176.094 0.181 0.000 1.039 20 V CA 1.743 64.186 62.300 0.238 0.000 1.045 20 V CB -0.537 31.490 31.823 0.340 0.000 0.681 20 V HN 0.513 nan 8.190 nan 0.000 0.459 21 R N -0.348 120.268 120.500 0.193 0.000 2.282 21 R HA 0.289 4.630 4.340 0.000 0.000 0.195 21 R C 1.282 177.642 176.300 0.100 0.000 0.909 21 R CA 0.647 56.828 56.100 0.135 0.000 1.039 21 R CB 0.581 30.964 30.300 0.138 0.000 1.015 21 R HN 0.539 nan 8.270 nan 0.000 0.513 22 G N 2.218 111.079 108.800 0.102 0.000 2.326 22 G HA2 -0.260 3.701 3.960 0.000 0.000 0.286 22 G HA3 -0.260 3.701 3.960 0.000 0.000 0.286 22 G C -0.241 174.692 174.900 0.056 0.000 1.096 22 G CA 0.496 45.639 45.100 0.071 0.000 1.003 22 G HN 0.427 nan 8.290 nan 0.000 0.503 23 S N -1.538 114.197 115.700 0.057 0.000 2.596 23 S HA 0.862 5.332 4.470 0.000 0.000 0.270 23 S C -3.156 171.455 174.600 0.018 0.000 1.155 23 S CA -1.436 56.788 58.200 0.040 0.000 0.827 23 S CB 2.832 66.063 63.200 0.052 0.000 1.130 23 S HN 0.118 nan 8.310 nan 0.000 0.467 24 P HA 0.326 nan 4.420 nan 0.000 0.267 24 P C -0.903 176.366 177.300 -0.052 0.000 1.200 24 P CA -0.002 63.080 63.100 -0.030 0.000 0.772 24 P CB 0.232 31.921 31.700 -0.018 0.000 0.855 25 A N 4.299 127.025 122.820 -0.157 0.000 2.279 25 A HA 0.403 4.724 4.320 0.000 0.000 0.306 25 A C 0.115 177.590 177.584 -0.181 0.000 1.300 25 A CA -0.450 51.401 52.037 -0.309 0.000 0.925 25 A CB -0.739 17.772 19.000 -0.816 0.000 1.152 25 A HN 0.456 nan 8.150 nan 0.000 0.544 26 I N 1.653 122.224 120.570 0.002 0.000 2.499 26 I HA 0.198 4.368 4.170 0.000 0.000 0.296 26 I C 0.556 176.704 176.117 0.051 0.000 0.992 26 I CA -0.419 60.892 61.300 0.018 0.000 1.297 26 I CB 0.924 38.946 38.000 0.036 0.000 1.410 26 I HN 0.857 nan 8.210 nan 0.000 0.507 27 N N 1.879 120.585 118.700 0.010 0.000 2.735 27 N HA -0.144 4.597 4.740 0.000 0.000 0.248 27 N C -0.989 174.535 175.510 0.023 0.000 1.083 27 N CA 0.218 53.277 53.050 0.015 0.000 0.703 27 N CB -0.763 37.741 38.487 0.028 0.000 1.005 27 N HN 0.242 nan 8.380 nan 0.000 0.550 28 V N 0.482 120.378 119.914 -0.029 0.000 2.406 28 V HA 0.637 4.758 4.120 0.000 0.000 0.272 28 V C 0.842 176.905 176.094 -0.051 0.000 1.043 28 V CA -0.468 61.799 62.300 -0.055 0.000 0.915 28 V CB 1.351 33.054 31.823 -0.200 0.000 0.988 28 V HN 0.341 nan 8.190 nan 0.000 0.466 29 A N 5.421 128.235 122.820 -0.010 0.000 2.401 29 A HA 0.666 4.986 4.320 0.000 0.000 0.259 29 A C -0.398 177.181 177.584 -0.007 0.000 1.103 29 A CA -0.222 51.809 52.037 -0.010 0.000 0.789 29 A CB 0.577 19.622 19.000 0.075 0.000 1.035 29 A HN 0.707 nan 8.150 nan 0.000 0.491 30 V N 3.601 123.461 119.914 -0.090 0.000 2.577 30 V HA 0.380 4.500 4.120 0.000 0.000 0.303 30 V C -1.056 174.915 176.094 -0.206 0.000 1.042 30 V CA -0.515 61.739 62.300 -0.077 0.000 0.872 30 V CB 1.669 33.428 31.823 -0.107 0.000 0.998 30 V HN 0.995 nan 8.190 nan 0.000 0.423 31 H N 2.021 121.015 119.070 -0.127 0.000 2.529 31 H HA 0.734 5.291 4.556 0.001 0.000 0.348 31 H C -0.562 174.551 175.328 -0.357 0.000 1.079 31 H CA -0.479 55.401 56.048 -0.281 0.000 1.198 31 H CB 2.053 31.637 29.762 -0.296 0.000 1.521 31 H HN 0.448 nan 8.280 nan 0.000 0.514 32 V N 4.265 123.980 119.914 -0.331 0.000 2.547 32 V HA 0.449 4.569 4.120 0.000 0.000 0.299 32 V C -0.687 175.188 176.094 -0.365 0.000 1.040 32 V CA -0.678 61.534 62.300 -0.147 0.000 0.913 32 V CB 0.931 32.840 31.823 0.143 0.000 0.992 32 V HN 0.543 nan 8.190 nan 0.000 0.449 33 F N 2.416 122.472 119.950 0.177 0.000 2.576 33 F HA 0.770 5.298 4.527 0.001 0.000 0.313 33 F C 0.171 176.073 175.800 0.171 0.000 1.078 33 F CA -0.993 57.134 58.000 0.210 0.000 0.921 33 F CB 1.907 40.982 39.000 0.126 0.000 1.232 33 F HN 0.494 nan 8.300 nan 0.000 0.459 34 R N 0.863 121.532 120.500 0.281 0.000 2.589 34 R HA 0.567 4.908 4.340 0.000 0.000 0.293 34 R C -1.040 175.287 176.300 0.046 0.000 0.963 34 R CA -1.083 54.928 56.100 -0.149 0.000 0.905 34 R CB 1.828 31.794 30.300 -0.557 0.000 1.144 34 R HN 0.609 nan 8.270 nan 0.000 0.459 35 K N 2.159 122.426 120.400 -0.221 0.000 2.339 35 K HA 0.336 4.657 4.320 0.000 0.000 0.286 35 K C -0.633 175.754 176.600 -0.356 0.000 1.050 35 K CA -0.236 55.727 56.287 -0.540 0.000 0.956 35 K CB 1.048 33.052 32.500 -0.827 0.000 0.990 35 K HN 0.755 nan 8.250 nan 0.000 0.475 36 A N 3.186 125.829 122.820 -0.295 0.000 2.252 36 A HA 0.500 4.821 4.320 0.000 0.000 0.305 36 A C 0.996 178.460 177.584 -0.200 0.000 1.097 36 A CA 0.107 52.029 52.037 -0.192 0.000 0.849 36 A CB 0.829 19.758 19.000 -0.118 0.000 1.142 36 A HN 0.925 nan 8.150 nan 0.000 0.499 37 A N -0.487 122.248 122.820 -0.141 0.000 2.076 37 A HA 0.103 4.424 4.320 0.000 0.000 0.220 37 A C 1.528 179.038 177.584 -0.123 0.000 1.160 37 A CA 2.423 54.386 52.037 -0.123 0.000 0.653 37 A CB -1.219 17.729 19.000 -0.087 0.000 0.801 37 A HN 1.173 nan 8.150 nan 0.000 0.455 38 D N -2.474 117.850 120.400 -0.126 0.000 2.328 38 D HA 0.339 4.980 4.640 0.000 0.000 0.221 38 D C 0.818 177.023 176.300 -0.159 0.000 1.072 38 D CA 1.575 55.505 54.000 -0.118 0.000 0.850 38 D CB -1.149 nan 40.800 nan 0.000 0.922 38 D HN 1.327 nan 8.370 nan 0.000 0.516 39 D N -1.123 119.140 120.400 -0.228 0.000 3.006 39 D HA -0.133 4.507 4.640 0.000 0.000 0.205 39 D C 0.941 176.985 176.300 -0.425 0.000 1.075 39 D CA 1.676 55.483 54.000 -0.322 0.000 1.000 39 D CB -2.717 37.944 40.800 -0.233 0.000 1.097 39 D HN 1.201 nan 8.370 nan 0.000 0.426 40 T N -3.975 110.376 114.554 -0.339 0.000 2.902 40 T HA 0.533 4.883 4.350 0.000 0.000 0.280 40 T C -0.050 174.418 174.700 -0.388 0.000 0.992 40 T CA -0.372 61.546 62.100 -0.303 0.000 1.015 40 T CB 1.234 70.030 68.868 -0.120 0.000 1.044 40 T HN 0.609 nan 8.240 nan 0.000 0.520 41 W N 1.363 122.610 121.300 -0.087 0.000 2.308 41 W HA 0.379 5.039 4.660 -0.001 0.000 0.311 41 W C 0.276 176.840 176.519 0.074 0.000 1.088 41 W CA -0.823 56.484 57.345 -0.064 0.000 1.309 41 W CB 0.780 30.084 29.460 -0.260 0.000 1.229 41 W HN 0.521 nan 8.180 nan 0.000 0.427 42 E N 4.466 124.878 120.200 0.354 0.000 2.229 42 E HA 0.212 4.562 4.350 0.000 0.000 0.283 42 E C -2.164 174.728 176.600 0.487 0.000 1.030 42 E CA -2.070 54.526 56.400 0.326 0.000 0.836 42 E CB 0.665 30.480 29.700 0.192 0.000 1.068 42 E HN 0.001 nan 8.360 nan 0.000 0.401 43 P HA -0.066 nan 4.420 nan 0.000 0.265 43 P C -0.361 177.070 177.300 0.218 0.000 1.187 43 P CA 0.436 63.679 63.100 0.240 0.000 0.766 43 P CB 0.307 32.108 31.700 0.169 0.000 0.820 44 F N 2.679 122.587 119.950 -0.070 0.000 2.334 44 F HA 0.590 5.117 4.527 0.000 0.000 0.269 44 F C -0.287 175.493 175.800 -0.033 0.000 0.879 44 F CA 0.518 58.529 58.000 0.018 0.000 1.102 44 F CB 0.232 39.313 39.000 0.135 0.000 1.032 44 F HN 0.364 nan 8.300 nan 0.000 0.782 45 A N 0.000 122.754 122.820 -0.111 0.000 2.604 45 A HA 0.711 5.032 4.320 0.000 0.000 0.295 45 A C -1.140 176.309 177.584 -0.225 0.000 1.067 45 A CA 0.137 52.044 52.037 -0.217 0.000 0.683 45 A CB 0.959 19.844 19.000 -0.192 0.000 1.281 45 A HN 0.572 nan 8.150 nan 0.000 0.407 46 S N -0.386 115.159 115.700 -0.258 0.000 2.588 46 S HA 0.971 5.442 4.470 0.000 0.000 0.269 46 S C -0.237 174.194 174.600 -0.282 0.000 1.157 46 S CA -0.094 57.884 58.200 -0.370 0.000 0.824 46 S CB 1.272 64.097 63.200 -0.626 0.000 1.126 46 S HN 2.601 nan 8.310 nan 0.000 0.464 47 G N 0.421 109.049 108.800 -0.287 0.000 2.428 47 G HA2 0.563 4.523 3.960 0.000 0.000 0.304 47 G HA3 0.563 4.523 3.960 0.000 0.000 0.304 47 G C -2.294 172.508 174.900 -0.163 0.000 1.303 47 G CA -0.918 44.069 45.100 -0.189 0.000 0.825 47 G HN 0.719 nan 8.290 nan 0.000 0.484 48 K N 0.620 120.956 120.400 -0.106 0.000 2.259 48 K HA 0.578 4.899 4.320 0.000 0.000 0.252 48 K C 0.153 176.714 176.600 -0.065 0.000 0.936 48 K CA -0.589 55.652 56.287 -0.077 0.000 0.810 48 K CB 1.921 34.391 32.500 -0.050 0.000 1.143 48 K HN 0.783 nan 8.250 nan 0.000 0.427 49 T N -0.667 113.846 114.554 -0.069 0.000 2.932 49 T HA 0.036 4.387 4.350 0.000 0.000 0.312 49 T C 0.852 175.531 174.700 -0.035 0.000 1.071 49 T CA -0.663 61.399 62.100 -0.063 0.000 1.128 49 T CB 0.818 69.630 68.868 -0.092 0.000 0.984 49 T HN 0.588 nan 8.240 nan 0.000 0.549 50 S N 1.740 117.431 115.700 -0.015 0.000 2.625 50 S HA 0.178 4.649 4.470 0.000 0.000 0.262 50 S C 1.208 175.805 174.600 -0.005 0.000 1.223 50 S CA -0.755 57.443 58.200 -0.002 0.000 0.993 50 S CB 0.307 63.519 63.200 0.020 0.000 1.051 50 S HN 0.729 nan 8.310 nan 0.000 0.562 51 E N 0.804 121.003 120.200 -0.002 0.000 2.267 51 E HA -0.090 4.260 4.350 0.000 0.000 0.197 51 E C 1.897 178.498 176.600 0.000 0.000 0.998 51 E CA 1.446 57.846 56.400 -0.000 0.000 0.830 51 E CB -0.582 29.117 29.700 -0.001 0.000 0.751 51 E HN 0.762 nan 8.360 nan 0.000 0.491 52 S N -1.115 114.587 115.700 0.004 0.000 2.597 52 S HA 0.298 4.769 4.470 0.000 0.000 0.224 52 S C 1.391 175.989 174.600 -0.004 0.000 0.955 52 S CA 0.401 58.605 58.200 0.007 0.000 0.933 52 S CB 0.292 63.504 63.200 0.020 0.000 0.788 52 S HN 0.242 nan 8.310 nan 0.000 0.488 53 G N 0.609 109.396 108.800 -0.022 0.000 2.153 53 G HA2 -0.244 3.716 3.960 0.000 0.000 0.252 53 G HA3 -0.244 3.716 3.960 0.000 0.000 0.252 53 G C -0.283 174.579 174.900 -0.064 0.000 0.994 53 G CA 0.374 45.439 45.100 -0.059 0.000 0.698 53 G HN 0.635 nan 8.290 nan 0.000 0.521 54 E N -1.253 118.933 120.200 -0.024 0.000 2.235 54 E HA 0.743 5.093 4.350 0.000 0.000 0.265 54 E C -0.872 175.698 176.600 -0.050 0.000 0.940 54 E CA -1.120 55.249 56.400 -0.052 0.000 0.819 54 E CB 2.181 31.925 29.700 0.073 0.000 1.206 54 E HN 0.197 nan 8.360 nan 0.000 0.409 55 L N 2.243 123.357 121.223 -0.183 0.000 2.446 55 L HA 0.374 4.714 4.340 0.000 0.000 0.268 55 L C -1.680 175.033 176.870 -0.262 0.000 0.975 55 L CA -0.208 54.554 54.840 -0.130 0.000 0.848 55 L CB 0.895 42.875 42.059 -0.131 0.000 1.225 55 L HN 0.559 nan 8.230 nan 0.000 0.410 56 H N 2.653 121.678 119.070 -0.075 0.000 2.710 56 H HA 0.767 5.324 4.556 0.001 0.000 0.361 56 H C 0.820 176.100 175.328 -0.080 0.000 1.175 56 H CA -0.170 55.833 56.048 -0.074 0.000 1.206 56 H CB 1.895 31.621 29.762 -0.060 0.000 1.750 56 H HN 0.744 nan 8.280 nan 0.000 0.553 57 G N 0.286 109.114 108.800 0.047 0.000 2.143 57 G HA2 -0.285 3.676 3.960 0.000 0.000 0.248 57 G HA3 -0.285 3.676 3.960 0.000 0.000 0.248 57 G C 0.872 175.733 174.900 -0.066 0.000 0.991 57 G CA 0.602 45.695 45.100 -0.012 0.000 0.689 57 G HN 0.527 nan 8.290 nan 0.000 0.522 58 L N 0.010 121.177 121.223 -0.093 0.000 2.017 58 L HA 0.093 4.434 4.340 0.000 0.000 0.208 58 L C 2.043 178.822 176.870 -0.152 0.000 1.073 58 L CA 2.160 56.923 54.840 -0.127 0.000 0.745 58 L CB -0.528 41.457 42.059 -0.123 0.000 0.894 58 L HN 0.626 nan 8.230 nan 0.000 0.432 59 T N -4.433 110.046 114.554 -0.125 0.000 2.669 59 T HA 0.561 4.912 4.350 0.000 0.000 0.283 59 T C -0.315 174.364 174.700 -0.035 0.000 1.019 59 T CA -0.381 61.667 62.100 -0.087 0.000 1.039 59 T CB 1.739 70.620 68.868 0.021 0.000 1.374 59 T HN 0.108 nan 8.240 nan 0.000 0.523 60 T N -2.088 112.486 114.554 0.033 0.000 2.916 60 T HA 0.507 4.857 4.350 0.000 0.000 0.292 60 T C 0.643 175.428 174.700 0.141 0.000 1.064 60 T CA -0.926 61.211 62.100 0.060 0.000 1.011 60 T CB 1.987 70.883 68.868 0.047 0.000 1.152 60 T HN 0.632 nan 8.240 nan 0.000 0.510 61 E N 0.466 120.745 120.200 0.133 0.000 2.110 61 E HA -0.172 4.178 4.350 0.000 0.000 0.193 61 E C 1.613 178.322 176.600 0.182 0.000 0.988 61 E CA 1.351 57.859 56.400 0.181 0.000 0.804 61 E CB -0.119 29.659 29.700 0.130 0.000 0.745 61 E HN 0.727 nan 8.360 nan 0.000 0.458 62 E N 1.322 121.603 120.200 0.136 0.000 2.058 62 E HA -0.219 4.132 4.350 0.000 0.000 0.194 62 E C 1.927 178.624 176.600 0.162 0.000 0.997 62 E CA 1.288 57.760 56.400 0.120 0.000 0.801 62 E CB -0.125 29.626 29.700 0.085 0.000 0.746 62 E HN 0.295 nan 8.360 nan 0.000 0.450 63 E N -0.651 119.673 120.200 0.207 0.000 2.112 63 E HA -0.087 4.264 4.350 0.000 0.000 0.190 63 E C 0.094 176.979 176.600 0.474 0.000 0.979 63 E CA 0.092 56.668 56.400 0.293 0.000 0.814 63 E CB 0.050 29.887 29.700 0.229 0.000 0.762 63 E HN 0.173 nan 8.360 nan 0.000 0.460 64 F N 3.074 123.173 119.950 0.249 0.000 2.669 64 F HA 0.124 4.651 4.527 0.000 0.000 0.353 64 F C 0.060 175.946 175.800 0.143 0.000 1.192 64 F CA -0.972 57.149 58.000 0.201 0.000 1.317 64 F CB -0.388 38.668 39.000 0.093 0.000 1.652 64 F HN -0.229 nan 8.300 nan 0.000 0.608 65 V N -0.062 119.879 119.914 0.045 0.000 3.051 65 V HA 0.226 4.346 4.120 0.000 0.000 0.306 65 V C 0.554 176.557 176.094 -0.152 0.000 1.083 65 V CA -1.143 61.135 62.300 -0.037 0.000 1.104 65 V CB 0.483 32.320 31.823 0.024 0.000 1.027 65 V HN 0.441 nan 8.190 nan 0.000 0.483 66 E N 1.524 121.658 120.200 -0.110 0.000 2.534 66 E HA 0.421 4.771 4.350 0.000 0.000 0.264 66 E C 0.450 176.984 176.600 -0.110 0.000 0.981 66 E CA 1.310 57.651 56.400 -0.098 0.000 0.948 66 E CB 0.237 29.909 29.700 -0.048 0.000 0.934 66 E HN 1.309 nan 8.360 nan 0.000 0.459 67 G N 1.366 110.096 108.800 -0.117 0.000 2.356 67 G HA2 0.149 4.109 3.960 0.000 0.000 0.300 67 G HA3 0.149 4.109 3.960 0.000 0.000 0.300 67 G C -1.278 173.453 174.900 -0.282 0.000 1.331 67 G CA -1.112 43.841 45.100 -0.244 0.000 0.905 67 G HN 0.388 nan 8.290 nan 0.000 0.587 68 I N 0.573 120.917 120.570 -0.376 0.000 2.353 68 I HA 0.499 4.669 4.170 0.000 0.000 0.293 68 I C -0.688 175.186 176.117 -0.404 0.000 0.992 68 I CA -0.616 60.523 61.300 -0.269 0.000 1.268 68 I CB 1.264 39.187 38.000 -0.128 0.000 1.387 68 I HN 0.422 nan 8.210 nan 0.000 0.478 69 Y N 4.557 124.622 120.300 -0.391 0.000 2.524 69 Y HA 0.497 5.047 4.550 0.001 0.000 0.344 69 Y C -0.112 175.584 175.900 -0.339 0.000 1.012 69 Y CA -0.860 57.014 58.100 -0.376 0.000 1.068 69 Y CB 2.019 40.045 38.460 -0.724 0.000 1.249 69 Y HN 0.397 nan 8.280 nan 0.000 0.468 70 K N 1.497 121.828 120.400 -0.115 0.000 2.345 70 K HA 0.763 5.083 4.320 0.000 0.000 0.255 70 K C -2.099 174.526 176.600 0.043 0.000 0.934 70 K CA -0.624 55.508 56.287 -0.258 0.000 0.801 70 K CB 1.454 33.340 32.500 -1.022 0.000 1.137 70 K HN 0.506 nan 8.250 nan 0.000 0.424 71 V N 3.848 123.823 119.914 0.102 0.000 2.378 71 V HA 0.287 4.407 4.120 0.000 0.000 0.288 71 V C -0.615 175.511 176.094 0.052 0.000 1.016 71 V CA -0.691 61.679 62.300 0.115 0.000 0.840 71 V CB 1.247 33.162 31.823 0.153 0.000 0.994 71 V HN 0.850 nan 8.190 nan 0.000 0.431 72 E N 5.226 125.462 120.200 0.060 0.000 2.151 72 E HA 0.596 4.947 4.350 0.000 0.000 0.275 72 E C -1.289 175.307 176.600 -0.007 0.000 0.936 72 E CA -0.612 55.778 56.400 -0.017 0.000 0.777 72 E CB 1.385 31.058 29.700 -0.045 0.000 1.108 72 E HN 0.663 nan 8.360 nan 0.000 0.401 73 I N 3.869 124.418 120.570 -0.036 0.000 2.355 73 I HA 0.125 4.295 4.170 0.000 0.000 0.288 73 I C -0.287 175.830 176.117 -0.000 0.000 0.999 73 I CA -0.752 60.521 61.300 -0.044 0.000 1.163 73 I CB 1.499 39.431 38.000 -0.114 0.000 1.316 73 I HN 0.507 nan 8.210 nan 0.000 0.454 74 D N 4.967 125.385 120.400 0.029 0.000 2.608 74 D HA 0.003 4.643 4.640 0.000 0.000 0.224 74 D C 1.503 177.844 176.300 0.068 0.000 1.123 74 D CA -0.034 54.012 54.000 0.076 0.000 1.030 74 D CB 0.548 41.401 40.800 0.088 0.000 1.093 74 D HN 0.678 nan 8.370 nan 0.000 0.497 75 T N -0.337 114.263 114.554 0.077 0.000 2.867 75 T HA -0.151 4.200 4.350 0.000 0.000 0.268 75 T C 1.803 176.658 174.700 0.258 0.000 1.057 75 T CA 0.783 62.949 62.100 0.110 0.000 1.136 75 T CB 0.041 69.003 68.868 0.158 0.000 0.874 75 T HN 0.240 nan 8.240 nan 0.000 0.466 76 K N 1.046 121.587 120.400 0.235 0.000 2.002 76 K HA -0.093 4.228 4.320 0.000 0.000 0.209 76 K C 2.651 179.368 176.600 0.197 0.000 1.048 76 K CA 1.598 58.026 56.287 0.236 0.000 0.930 76 K CB -0.365 32.218 32.500 0.139 0.000 0.714 76 K HN 0.347 nan 8.250 nan 0.000 0.438 77 S N 0.156 115.937 115.700 0.135 0.000 2.370 77 S HA -0.203 4.268 4.470 0.000 0.000 0.226 77 S C 1.600 176.241 174.600 0.069 0.000 1.033 77 S CA 1.458 59.714 58.200 0.093 0.000 1.011 77 S CB -0.557 62.688 63.200 0.076 0.000 0.852 77 S HN 0.400 nan 8.310 nan 0.000 0.457 78 Y N 1.044 121.298 120.300 -0.076 0.000 2.053 78 Y HA -0.277 4.273 4.550 0.000 0.000 0.277 78 Y C 1.966 177.749 175.900 -0.195 0.000 1.159 78 Y CA 1.570 59.536 58.100 -0.223 0.000 1.125 78 Y CB -0.754 37.444 38.460 -0.437 0.000 0.969 78 Y HN 0.302 nan 8.280 nan 0.000 0.492 79 W N 0.533 121.839 121.300 0.011 0.000 2.358 79 W HA -0.180 4.480 4.660 -0.000 0.000 0.303 79 W C 2.332 178.804 176.519 -0.078 0.000 1.208 79 W CA 0.847 58.158 57.345 -0.056 0.000 1.274 79 W CB -0.246 29.265 29.460 0.085 0.000 1.138 79 W HN -0.131 nan 8.180 nan 0.000 0.515 80 K N 0.480 120.988 120.400 0.180 0.000 2.074 80 K HA -0.155 4.166 4.320 0.000 0.000 0.209 80 K C 2.055 178.669 176.600 0.025 0.000 1.048 80 K CA 1.692 58.035 56.287 0.094 0.000 0.926 80 K CB -1.410 31.135 32.500 0.075 0.000 0.713 80 K HN 0.182 nan 8.250 nan 0.000 0.444 81 A N 0.605 123.400 122.820 -0.040 0.000 2.070 81 A HA -0.063 4.258 4.320 0.000 0.000 0.220 81 A C 2.053 179.583 177.584 -0.091 0.000 1.159 81 A CA 1.031 53.023 52.037 -0.075 0.000 0.656 81 A CB -0.424 18.509 19.000 -0.112 0.000 0.800 81 A HN 0.225 nan 8.150 nan 0.000 0.453 82 L N -1.535 119.623 121.223 -0.108 0.000 2.592 82 L HA 0.224 4.565 4.340 0.000 0.000 0.227 82 L C 1.559 178.447 176.870 0.030 0.000 1.127 82 L CA 0.494 55.298 54.840 -0.060 0.000 0.884 82 L CB -0.039 41.962 42.059 -0.096 0.000 1.065 82 L HN 0.541 nan 8.230 nan 0.000 0.457 83 G N 1.196 110.023 108.800 0.045 0.000 2.137 83 G HA2 -0.271 3.689 3.960 0.000 0.000 0.237 83 G HA3 -0.271 3.689 3.960 0.000 0.000 0.237 83 G C -0.011 174.936 174.900 0.079 0.000 1.002 83 G CA -0.098 45.035 45.100 0.054 0.000 0.702 83 G HN 0.290 nan 8.290 nan 0.000 0.515 84 I N 0.767 121.414 120.570 0.128 0.000 2.433 84 I HA 0.465 4.635 4.170 0.000 0.000 0.292 84 I C 0.553 176.738 176.117 0.113 0.000 1.001 84 I CA -0.777 60.597 61.300 0.124 0.000 1.119 84 I CB 2.099 40.206 38.000 0.178 0.000 1.289 84 I HN 0.089 nan 8.210 nan 0.000 0.438 85 S N 7.792 123.531 115.700 0.066 0.000 2.422 85 S HA 0.402 4.872 4.470 0.000 0.000 0.283 85 S C -2.140 172.465 174.600 0.009 0.000 1.163 85 S CA -1.126 57.111 58.200 0.062 0.000 1.054 85 S CB 0.162 63.411 63.200 0.081 0.000 0.967 85 S HN 0.366 nan 8.310 nan 0.000 0.499 86 P HA 0.328 nan 4.420 nan 0.000 0.286 86 P C 0.228 177.326 177.300 -0.336 0.000 1.292 86 P CA -0.723 62.257 63.100 -0.199 0.000 0.842 86 P CB 0.759 32.472 31.700 0.022 0.000 1.207 87 F N 0.127 119.647 119.950 -0.717 0.000 2.243 87 F HA 0.144 4.672 4.527 0.001 0.000 0.287 87 F C 0.892 176.409 175.800 -0.472 0.000 1.067 87 F CA 0.761 58.261 58.000 -0.834 0.000 1.304 87 F CB -0.594 37.651 39.000 -1.259 0.000 1.087 87 F HN 0.258 nan 8.300 nan 0.000 0.513 88 H N 0.765 119.773 119.070 -0.103 0.000 2.562 88 H HA 0.149 4.706 4.556 0.000 0.000 0.352 88 H C 1.193 176.437 175.328 -0.141 0.000 1.125 88 H CA -0.021 55.963 56.048 -0.107 0.000 1.379 88 H CB 0.706 30.581 29.762 0.188 0.000 1.464 88 H HN 0.089 nan 8.280 nan 0.000 0.563 89 E N 1.504 121.632 120.200 -0.120 0.000 2.107 89 E HA -0.075 4.275 4.350 0.000 0.000 0.191 89 E C 0.389 176.988 176.600 -0.002 0.000 0.982 89 E CA 1.181 57.511 56.400 -0.118 0.000 0.809 89 E CB 0.152 29.716 29.700 -0.227 0.000 0.756 89 E HN 0.775 nan 8.360 nan 0.000 0.459 90 H N -3.355 115.757 119.070 0.070 0.000 2.887 90 H HA 0.622 5.178 4.556 -0.000 0.000 0.290 90 H C -1.405 173.864 175.328 -0.098 0.000 1.429 90 H CA -0.821 55.229 56.048 0.002 0.000 1.137 90 H CB 0.856 30.609 29.762 -0.015 0.000 1.824 90 H HN -0.061 nan 8.280 nan 0.000 0.520 91 A N 1.276 124.058 122.820 -0.063 0.000 2.303 91 A HA 0.440 4.760 4.320 0.000 0.000 0.320 91 A C -0.395 177.162 177.584 -0.045 0.000 1.192 91 A CA -0.724 51.065 52.037 -0.414 0.000 0.821 91 A CB 1.009 19.387 19.000 -1.038 0.000 1.188 91 A HN 0.538 nan 8.150 nan 0.000 0.492 92 E N 1.467 121.720 120.200 0.088 0.000 2.183 92 E HA 0.516 4.866 4.350 0.000 0.000 0.271 92 E C -1.279 175.380 176.600 0.099 0.000 0.919 92 E CA -0.611 55.847 56.400 0.097 0.000 0.781 92 E CB 2.277 32.057 29.700 0.132 0.000 1.140 92 E HN 0.309 nan 8.360 nan 0.000 0.402 93 V N 2.860 122.829 119.914 0.090 0.000 2.443 93 V HA 0.294 4.415 4.120 0.000 0.000 0.293 93 V C -0.435 175.799 176.094 0.234 0.000 1.021 93 V CA -0.789 61.611 62.300 0.165 0.000 0.848 93 V CB 1.869 33.783 31.823 0.151 0.000 0.998 93 V HN 0.390 nan 8.190 nan 0.000 0.424 94 V N 6.619 126.681 119.914 0.246 0.000 2.487 94 V HA 0.754 4.874 4.120 0.000 0.000 0.298 94 V C -0.619 175.673 176.094 0.330 0.000 1.028 94 V CA -0.555 61.868 62.300 0.205 0.000 0.860 94 V CB 1.409 33.313 31.823 0.135 0.000 0.991 94 V HN 0.834 nan 8.190 nan 0.000 0.427 95 F N 1.078 121.112 119.950 0.141 0.000 2.693 95 F HA 0.759 5.287 4.527 0.001 0.000 0.309 95 F C -0.521 175.359 175.800 0.134 0.000 1.129 95 F CA -0.853 57.221 58.000 0.123 0.000 0.948 95 F CB 1.440 40.502 39.000 0.103 0.000 1.315 95 F HN 0.232 nan 8.300 nan 0.000 0.447 96 T N 2.139 116.813 114.554 0.199 0.000 2.767 96 T HA 0.675 5.025 4.350 0.000 0.000 0.288 96 T C -0.053 174.769 174.700 0.205 0.000 0.963 96 T CA -0.199 61.953 62.100 0.086 0.000 1.019 96 T CB 1.148 70.067 68.868 0.085 0.000 0.923 96 T HN 0.905 nan 8.240 nan 0.000 0.468 97 A N 3.340 126.186 122.820 0.042 0.000 2.354 97 A HA 0.634 4.954 4.320 0.000 0.000 0.281 97 A C 0.553 178.167 177.584 0.050 0.000 1.174 97 A CA -0.589 51.425 52.037 -0.038 0.000 0.828 97 A CB -0.611 18.043 19.000 -0.576 0.000 1.099 97 A HN 1.035 nan 8.150 nan 0.000 0.516 98 N N 1.302 120.122 118.700 0.199 0.000 2.296 98 N HA 0.634 5.374 4.740 0.000 0.000 0.294 98 N C -0.491 175.109 175.510 0.150 0.000 1.033 98 N CA 0.033 53.163 53.050 0.133 0.000 0.839 98 N CB 1.526 40.089 38.487 0.128 0.000 1.395 98 N HN 1.076 nan 8.380 nan 0.000 0.479 104 R N 1.252 121.662 120.500 -0.151 0.000 2.265 104 R HA 0.462 4.802 4.340 0.000 0.000 0.319 104 R C -0.896 175.278 176.300 -0.211 0.000 1.006 104 R CA -0.266 55.785 56.100 -0.080 0.000 0.880 104 R CB 0.101 30.371 30.300 -0.049 0.000 1.077 104 R HN 0.356 nan 8.270 nan 0.000 0.454 105 Y N 0.356 120.624 120.300 -0.054 0.000 2.331 105 Y HA 0.276 4.827 4.550 0.001 0.000 0.338 105 Y C 0.522 176.327 175.900 -0.158 0.000 0.992 105 Y CA -0.383 57.651 58.100 -0.111 0.000 1.121 105 Y CB 2.032 40.416 38.460 -0.126 0.000 1.184 105 Y HN 0.327 nan 8.280 nan 0.000 0.469 106 T N 5.455 119.990 114.554 -0.032 0.000 2.772 106 T HA 0.435 4.785 4.350 0.000 0.000 0.288 106 T C -0.389 174.256 174.700 -0.092 0.000 0.994 106 T CA -0.524 61.530 62.100 -0.077 0.000 0.951 106 T CB 0.217 69.038 68.868 -0.077 0.000 0.933 106 T HN 0.265 nan 8.240 nan 0.000 0.447 107 I N 3.659 124.160 120.570 -0.116 0.000 2.297 107 I HA 0.501 4.671 4.170 0.000 0.000 0.291 107 I C 0.603 176.667 176.117 -0.087 0.000 1.033 107 I CA -0.818 60.413 61.300 -0.116 0.000 1.253 107 I CB 0.266 38.191 38.000 -0.125 0.000 1.396 107 I HN 0.619 nan 8.210 nan 0.000 0.476 108 A N 5.776 128.559 122.820 -0.063 0.000 2.325 108 A HA 0.917 5.238 4.320 0.000 0.000 0.333 108 A C -0.301 177.269 177.584 -0.024 0.000 1.155 108 A CA -0.509 51.498 52.037 -0.049 0.000 0.814 108 A CB 1.374 20.352 19.000 -0.037 0.000 1.206 108 A HN 0.797 nan 8.150 nan 0.000 0.482 109 A N 1.333 124.135 122.820 -0.031 0.000 2.398 109 A HA 0.632 4.953 4.320 0.000 0.000 0.301 109 A C -1.276 176.313 177.584 0.008 0.000 1.041 109 A CA -0.393 51.642 52.037 -0.003 0.000 0.711 109 A CB 1.076 20.039 19.000 -0.062 0.000 1.240 109 A HN 1.539 nan 8.150 nan 0.000 0.420 110 L N 3.506 124.774 121.223 0.074 0.000 2.298 110 L HA 0.682 5.022 4.340 0.000 0.000 0.284 110 L C -1.244 175.729 176.870 0.171 0.000 1.013 110 L CA -0.219 54.676 54.840 0.090 0.000 0.824 110 L CB 0.838 42.950 42.059 0.089 0.000 1.221 110 L HN 0.613 nan 8.230 nan 0.000 0.418 111 L N 4.607 125.943 121.223 0.188 0.000 2.307 111 L HA 0.663 5.003 4.340 0.000 0.000 0.284 111 L C -0.098 177.111 176.870 0.565 0.000 1.023 111 L CA -0.358 54.704 54.840 0.370 0.000 0.810 111 L CB 1.673 43.901 42.059 0.282 0.000 1.231 111 L HN 0.632 nan 8.230 nan 0.000 0.423 112 S N 2.147 118.155 115.700 0.513 0.000 2.599 112 S HA 0.448 4.918 4.470 0.000 0.000 0.294 112 S C -2.019 172.571 174.600 -0.017 0.000 1.094 112 S CA -1.042 57.333 58.200 0.291 0.000 0.931 112 S CB 2.344 65.640 63.200 0.159 0.000 1.093 112 S HN 0.362 nan 8.310 nan 0.000 0.488 113 P HA -0.084 nan 4.420 nan 0.000 0.216 113 P C 0.027 177.252 177.300 -0.125 0.000 1.150 113 P CA 1.459 64.138 63.100 -0.702 0.000 0.843 113 P CB 0.051 31.423 31.700 -0.545 0.000 0.787 114 Y N -2.059 118.193 120.300 -0.079 0.000 2.660 114 Y HA 0.478 5.029 4.550 0.001 0.000 0.254 114 Y C 0.523 176.466 175.900 0.072 0.000 1.176 114 Y CA -0.163 57.921 58.100 -0.026 0.000 1.195 114 Y CB 0.591 38.959 38.460 -0.152 0.000 1.190 114 Y HN -0.190 nan 8.280 nan 0.000 0.535 115 S N 0.257 116.146 115.700 0.314 0.000 2.535 115 S HA 0.627 5.097 4.470 0.000 0.000 0.272 115 S C -1.814 172.940 174.600 0.257 0.000 1.149 115 S CA -0.509 57.821 58.200 0.218 0.000 0.888 115 S CB 0.671 63.931 63.200 0.100 0.000 1.110 115 S HN 0.197 nan 8.310 nan 0.000 0.463 116 Y N 0.526 120.868 120.300 0.071 0.000 2.571 116 Y HA 0.839 5.389 4.550 0.000 0.000 0.341 116 Y C -0.640 175.270 175.900 0.016 0.000 1.076 116 Y CA -0.882 57.244 58.100 0.042 0.000 1.029 116 Y CB 1.031 39.494 38.460 0.004 0.000 1.308 116 Y HN 0.634 nan 8.280 nan 0.000 0.461 117 S N 0.910 116.735 115.700 0.209 0.000 2.566 117 S HA 0.823 5.293 4.470 0.000 0.000 0.298 117 S C -0.953 173.767 174.600 0.200 0.000 1.083 117 S CA -0.581 57.693 58.200 0.124 0.000 0.978 117 S CB 1.969 65.204 63.200 0.059 0.000 1.073 117 S HN 1.057 nan 8.310 nan 0.000 0.491 118 T N 1.119 115.764 114.554 0.151 0.000 2.912 118 T HA 0.712 5.063 4.350 0.000 0.000 0.299 118 T C -1.318 173.417 174.700 0.058 0.000 1.052 118 T CA -0.239 61.929 62.100 0.114 0.000 0.996 118 T CB 1.612 70.565 68.868 0.142 0.000 1.070 118 T HN 0.797 nan 8.240 nan 0.000 0.465 119 T N 2.813 117.381 114.554 0.024 0.000 2.912 119 T HA 0.748 5.099 4.350 0.000 0.000 0.299 119 T C -0.851 173.834 174.700 -0.025 0.000 1.052 119 T CA -0.625 61.478 62.100 0.004 0.000 0.996 119 T CB 1.587 70.457 68.868 0.003 0.000 1.070 119 T HN 0.854 nan 8.240 nan 0.000 0.465 120 A N 2.227 125.027 122.820 -0.033 0.000 2.288 120 A HA 0.732 5.052 4.320 0.000 0.000 0.320 120 A C -0.460 177.094 177.584 -0.050 0.000 1.217 120 A CA -0.592 51.407 52.037 -0.062 0.000 0.840 120 A CB 0.576 19.533 19.000 -0.071 0.000 1.179 120 A HN 0.679 nan 8.150 nan 0.000 0.504 121 V N 3.951 123.827 119.914 -0.063 0.000 2.313 121 V HA 0.340 4.460 4.120 0.000 0.000 0.278 121 V C -0.376 175.655 176.094 -0.105 0.000 1.017 121 V CA -0.423 61.837 62.300 -0.067 0.000 0.823 121 V CB 1.119 32.909 31.823 -0.055 0.000 1.010 121 V HN 0.602 nan 8.190 nan 0.000 0.443 122 V N 5.053 124.888 119.914 -0.130 0.000 2.357 122 V HA 0.729 4.849 4.120 0.000 0.000 0.284 122 V C 0.310 176.295 176.094 -0.182 0.000 1.018 122 V CA -0.189 61.968 62.300 -0.239 0.000 0.841 122 V CB 1.583 33.232 31.823 -0.289 0.000 0.991 122 V HN 1.014 nan 8.190 nan 0.000 0.437 123 T N 1.343 115.788 114.554 -0.181 0.000 2.841 123 T HA 0.604 4.954 4.350 0.000 0.000 0.296 123 T C -0.693 173.950 174.700 -0.095 0.000 1.166 123 T CA -0.951 61.083 62.100 -0.111 0.000 1.007 123 T CB 2.385 71.208 68.868 -0.075 0.000 1.253 123 T HN 0.380 nan 8.240 nan 0.000 0.511 124 N N 0.000 118.664 118.700 -0.061 0.000 1.763 124 N HA 0.000 4.740 4.740 0.000 0.000 0.220 124 N CA 0.000 53.026 53.050 -0.039 0.000 0.885 124 N CB 0.000 38.469 38.487 -0.029 0.000 1.341 124 N HN 0.000 nan 8.380 nan 0.000 0.667