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 3o8v_1_A DATA FIRST_RESID 3 DATA SEQUENCE LTVEVRGSNG AFYKGFIKDV HEDSLTVVFE NNWQPERQVP FNEVRLPPPP DATA SEQUENCE XXXXXXSEGD EVEVYSRXXX XXPCGWWLAK VRMMKGEFYV IEYXXXXXXY DATA SEQUENCE NEIVTFERLR PVNQNKTVK 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 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.942 176.870 0.119 0.000 1.165 3 L CA 0.000 54.872 54.840 0.053 0.000 0.813 3 L CB 0.000 42.085 42.059 0.044 0.000 0.961 4 T N 3.212 117.818 114.554 0.087 0.000 2.913 4 T HA 0.715 5.065 4.350 -0.001 0.000 0.297 4 T C -0.452 174.299 174.700 0.085 0.000 1.029 4 T CA -0.217 61.954 62.100 0.118 0.000 1.104 4 T CB 1.440 70.361 68.868 0.087 0.000 0.964 4 T HN 0.494 nan 8.240 nan 0.000 0.532 5 V N 1.637 121.608 119.914 0.095 0.000 3.242 5 V HA 0.422 4.542 4.120 -0.001 0.000 0.298 5 V C -1.359 174.806 176.094 0.118 0.000 1.352 5 V CA -0.904 61.441 62.300 0.075 0.000 1.052 5 V CB 2.782 34.630 31.823 0.041 0.000 1.101 5 V HN 0.930 nan 8.190 nan 0.000 0.446 6 E N 0.910 121.206 120.200 0.160 0.000 2.248 6 E HA 0.707 5.057 4.350 -0.001 0.000 0.267 6 E C -1.724 175.151 176.600 0.458 0.000 0.877 6 E CA -0.558 56.031 56.400 0.315 0.000 0.759 6 E CB 2.630 32.499 29.700 0.281 0.000 1.182 6 E HN 0.370 nan 8.360 nan 0.000 0.418 7 V N 2.724 122.903 119.914 0.442 0.000 2.540 7 V HA 0.364 4.484 4.120 -0.001 0.000 0.302 7 V C -0.081 175.928 176.094 -0.141 0.000 1.035 7 V CA -0.840 61.596 62.300 0.227 0.000 0.873 7 V CB 1.754 33.717 31.823 0.234 0.000 0.992 7 V HN 0.579 nan 8.190 nan 0.000 0.428 8 R N 2.602 122.780 120.500 -0.537 0.000 2.316 8 R HA 0.457 4.797 4.340 -0.001 0.000 0.314 8 R C 0.535 176.594 176.300 -0.402 0.000 1.069 8 R CA 0.012 55.507 56.100 -1.008 0.000 0.959 8 R CB 0.753 30.510 30.300 -0.905 0.000 0.987 8 R HN 0.973 nan 8.270 nan 0.000 0.446 9 G N 1.055 109.669 108.800 -0.311 0.000 2.634 9 G HA2 -0.025 3.935 3.960 -0.001 0.000 0.255 9 G HA3 -0.025 3.935 3.960 -0.001 0.000 0.255 9 G C 0.899 175.666 174.900 -0.222 0.000 1.205 9 G CA -0.224 44.715 45.100 -0.269 0.000 0.884 9 G HN 0.782 nan 8.290 nan 0.000 0.549 10 S N -0.095 115.492 115.700 -0.188 0.000 2.469 10 S HA -0.180 4.290 4.470 -0.001 0.000 0.238 10 S C 1.661 176.211 174.600 -0.083 0.000 0.998 10 S CA 1.196 59.324 58.200 -0.121 0.000 0.957 10 S CB -0.299 62.837 63.200 -0.106 0.000 0.764 10 S HN 0.737 nan 8.310 nan 0.000 0.514 11 N N 1.356 120.000 118.700 -0.093 0.000 2.449 11 N HA 0.223 4.963 4.740 -0.001 0.000 0.191 11 N C 1.245 176.721 175.510 -0.057 0.000 1.161 11 N CA 0.601 53.646 53.050 -0.009 0.000 0.863 11 N CB -0.740 37.801 38.487 0.091 0.000 0.980 11 N HN 0.521 nan 8.380 nan 0.000 0.458 12 G N -1.562 107.160 108.800 -0.129 0.000 2.189 12 G HA2 -0.268 3.691 3.960 -0.001 0.000 0.267 12 G HA3 -0.268 3.691 3.960 -0.001 0.000 0.267 12 G C 0.311 175.061 174.900 -0.250 0.000 0.975 12 G CA 0.478 45.504 45.100 -0.124 0.000 0.644 12 G HN 0.877 nan 8.290 nan 0.000 0.537 13 A N -0.642 121.851 122.820 -0.545 0.000 2.271 13 A HA 0.803 5.123 4.320 -0.001 0.000 0.288 13 A C -0.473 176.843 177.584 -0.447 0.000 1.094 13 A CA -0.358 51.243 52.037 -0.727 0.000 0.828 13 A CB 0.652 18.515 19.000 -1.895 0.000 1.091 13 A HN 0.606 nan 8.150 nan 0.000 0.493 14 F N 0.267 120.006 119.950 -0.352 0.000 2.426 14 F HA 0.495 5.022 4.527 -0.001 0.000 0.348 14 F C -0.729 174.957 175.800 -0.190 0.000 1.124 14 F CA 0.256 58.213 58.000 -0.072 0.000 1.008 14 F CB 1.477 40.495 39.000 0.031 0.000 1.139 14 F HN 0.460 nan 8.300 nan 0.000 0.452 15 Y N 2.716 123.142 120.300 0.210 0.000 2.377 15 Y HA 0.334 4.884 4.550 -0.001 0.000 0.339 15 Y C 0.249 176.360 175.900 0.351 0.000 1.011 15 Y CA -1.103 57.143 58.100 0.243 0.000 1.093 15 Y CB 1.490 40.029 38.460 0.132 0.000 1.201 15 Y HN 0.412 nan 8.280 nan 0.000 0.455 16 K N 1.773 122.442 120.400 0.448 0.000 2.295 16 K HA 0.585 4.905 4.320 -0.001 0.000 0.270 16 K C 0.005 176.788 176.600 0.306 0.000 1.011 16 K CA 0.176 56.679 56.287 0.361 0.000 0.953 16 K CB 0.438 33.150 32.500 0.353 0.000 0.956 16 K HN 0.982 nan 8.250 nan 0.000 0.477 17 G N 1.766 110.672 108.800 0.177 0.000 2.489 17 G HA2 0.502 4.462 3.960 -0.001 0.000 0.305 17 G HA3 0.502 4.462 3.960 -0.001 0.000 0.305 17 G C -1.792 173.154 174.900 0.076 0.000 1.311 17 G CA -0.882 44.209 45.100 -0.016 0.000 0.813 17 G HN 0.592 nan 8.290 nan 0.000 0.480 18 F N -1.481 118.398 119.950 -0.118 0.000 2.626 18 F HA 0.804 5.331 4.527 -0.000 0.000 0.311 18 F C -0.848 174.876 175.800 -0.128 0.000 1.088 18 F CA -1.674 56.273 58.000 -0.088 0.000 0.949 18 F CB 1.281 40.252 39.000 -0.047 0.000 1.322 18 F HN 0.409 nan 8.300 nan 0.000 0.461 19 I N 3.058 123.697 120.570 0.116 0.000 2.337 19 I HA 0.235 4.404 4.170 -0.001 0.000 0.291 19 I C 1.015 177.200 176.117 0.113 0.000 1.046 19 I CA -0.181 61.118 61.300 -0.001 0.000 1.324 19 I CB 1.450 39.449 38.000 -0.002 0.000 1.409 19 I HN 0.829 nan 8.210 nan 0.000 0.494 20 K N 3.287 123.684 120.400 -0.006 0.000 2.202 20 K HA 0.066 4.386 4.320 -0.001 0.000 0.201 20 K C -0.012 176.586 176.600 -0.003 0.000 1.051 20 K CA 0.816 57.146 56.287 0.072 0.000 0.977 20 K CB 0.461 32.969 32.500 0.013 0.000 0.792 20 K HN 0.587 nan 8.250 nan 0.000 0.469 21 D N -0.747 119.592 120.400 -0.102 0.000 2.661 21 D HA 0.265 4.905 4.640 -0.001 0.000 0.228 21 D C -1.643 174.451 176.300 -0.344 0.000 1.210 21 D CA -0.498 53.398 54.000 -0.173 0.000 0.826 21 D CB 2.530 43.242 40.800 -0.147 0.000 1.542 21 D HN -0.222 nan 8.370 nan 0.000 0.447 22 V N 2.991 122.717 119.914 -0.312 0.000 2.547 22 V HA 0.533 4.653 4.120 -0.001 0.000 0.299 22 V C -0.177 175.709 176.094 -0.347 0.000 1.040 22 V CA -0.655 61.476 62.300 -0.281 0.000 0.913 22 V CB 1.671 33.475 31.823 -0.031 0.000 0.992 22 V HN 0.542 nan 8.190 nan 0.000 0.449 23 H N 1.952 121.064 119.070 0.071 0.000 2.812 23 H HA 0.565 5.121 4.556 -0.001 0.000 0.355 23 H C 1.188 176.649 175.328 0.222 0.000 1.207 23 H CA -0.060 56.046 56.048 0.097 0.000 1.217 23 H CB 1.224 31.006 29.762 0.033 0.000 1.874 23 H HN 0.642 nan 8.280 nan 0.000 0.581 24 E N 0.784 121.165 120.200 0.303 0.000 2.068 24 E HA -0.231 4.119 4.350 -0.001 0.000 0.207 24 E C 0.797 177.614 176.600 0.362 0.000 1.032 24 E CA 2.357 58.896 56.400 0.232 0.000 0.839 24 E CB -0.681 29.101 29.700 0.137 0.000 0.758 24 E HN 0.756 nan 8.360 nan 0.000 0.457 25 D N -2.260 118.382 120.400 0.403 0.000 2.500 25 D HA 0.227 4.866 4.640 -0.001 0.000 0.217 25 D C 0.132 176.636 176.300 0.340 0.000 1.159 25 D CA 0.348 54.661 54.000 0.521 0.000 0.828 25 D CB 0.375 41.323 40.800 0.247 0.000 1.039 25 D HN 0.287 nan 8.370 nan 0.000 0.512 26 S N -0.430 115.289 115.700 0.032 0.000 2.634 26 S HA 0.806 5.275 4.470 -0.001 0.000 0.296 26 S C -0.664 173.573 174.600 -0.605 0.000 1.104 26 S CA -0.822 57.202 58.200 -0.292 0.000 0.920 26 S CB 1.790 65.043 63.200 0.089 0.000 1.111 26 S HN 0.101 nan 8.310 nan 0.000 0.493 27 L N 0.584 121.457 121.223 -0.584 0.000 2.354 27 L HA 0.636 4.976 4.340 -0.001 0.000 0.264 27 L C -0.325 176.374 176.870 -0.285 0.000 1.008 27 L CA -0.716 53.853 54.840 -0.451 0.000 0.819 27 L CB 1.712 43.531 42.059 -0.401 0.000 1.339 27 L HN 0.477 nan 8.230 nan 0.000 0.420 28 T N 1.933 116.315 114.554 -0.287 0.000 2.753 28 T HA 0.510 4.859 4.350 -0.001 0.000 0.297 28 T C -0.257 174.292 174.700 -0.251 0.000 0.981 28 T CA -0.498 61.492 62.100 -0.185 0.000 0.956 28 T CB 0.879 69.689 68.868 -0.097 0.000 0.936 28 T HN 0.492 nan 8.240 nan 0.000 0.463 29 V N 2.441 122.160 119.914 -0.324 0.000 2.483 29 V HA 0.879 4.998 4.120 -0.001 0.000 0.295 29 V C 0.100 175.781 176.094 -0.688 0.000 1.035 29 V CA -0.965 61.007 62.300 -0.547 0.000 0.896 29 V CB 1.433 32.854 31.823 -0.669 0.000 0.986 29 V HN 0.625 nan 8.190 nan 0.000 0.447 30 V N 5.242 124.614 119.914 -0.903 0.000 2.630 30 V HA 0.719 4.839 4.120 -0.001 0.000 0.305 30 V C -0.731 174.851 176.094 -0.854 0.000 1.046 30 V CA -0.569 61.256 62.300 -0.791 0.000 0.934 30 V CB 1.496 32.948 31.823 -0.617 0.000 1.003 30 V HN 0.773 nan 8.190 nan 0.000 0.451 31 F N 2.659 122.485 119.950 -0.208 0.000 2.399 31 F HA 0.475 5.002 4.527 -0.000 0.000 0.334 31 F C 1.119 176.947 175.800 0.047 0.000 1.097 31 F CA -0.361 57.611 58.000 -0.048 0.000 1.076 31 F CB 1.331 40.334 39.000 0.005 0.000 1.162 31 F HN 0.555 nan 8.300 nan 0.000 0.495 32 E N 2.690 123.073 120.200 0.306 0.000 2.515 32 E HA 0.057 4.406 4.350 -0.001 0.000 0.315 32 E C -1.093 175.666 176.600 0.265 0.000 1.523 32 E CA -0.141 56.428 56.400 0.281 0.000 1.704 32 E CB -0.493 29.372 29.700 0.275 0.000 1.395 32 E HN 0.689 nan 8.360 nan 0.000 0.490 33 N N -0.958 117.892 118.700 0.249 0.000 2.846 33 N HA -0.076 4.664 4.740 -0.001 0.000 0.248 33 N C -0.257 175.341 175.510 0.147 0.000 1.097 33 N CA -0.667 52.502 53.050 0.199 0.000 1.013 33 N CB 0.162 38.798 38.487 0.248 0.000 1.686 33 N HN -0.095 nan 8.380 nan 0.000 0.520 34 N N 0.634 119.366 118.700 0.053 0.000 2.635 34 N HA -0.097 4.642 4.740 -0.001 0.000 0.191 34 N C -0.075 175.408 175.510 -0.046 0.000 1.155 34 N CA 0.711 53.741 53.050 -0.033 0.000 0.927 34 N CB 0.053 38.456 38.487 -0.139 0.000 0.976 34 N HN 0.721 nan 8.380 nan 0.000 0.448 35 W N 0.663 121.956 121.300 -0.011 0.000 2.443 35 W HA 0.026 4.685 4.660 -0.001 0.000 0.296 35 W C 0.517 176.965 176.519 -0.118 0.000 1.202 35 W CA 0.017 57.324 57.345 -0.063 0.000 1.312 35 W CB 0.433 29.846 29.460 -0.078 0.000 1.120 35 W HN 0.030 nan 8.180 nan 0.000 0.536 36 Q N 0.178 120.028 119.800 0.083 0.000 2.312 36 Q HA 0.308 4.647 4.340 -0.001 0.000 0.263 36 Q C -2.381 173.631 176.000 0.021 0.000 0.995 36 Q CA -2.316 53.403 55.803 -0.139 0.000 0.853 36 Q CB 1.533 29.855 28.738 -0.694 0.000 1.300 36 Q HN -0.270 nan 8.270 nan 0.000 0.448 37 P HA 0.062 nan 4.420 nan 0.000 0.278 37 P C -0.611 176.825 177.300 0.226 0.000 1.266 37 P CA -0.689 62.484 63.100 0.121 0.000 0.807 37 P CB 0.634 32.370 31.700 0.060 0.000 1.094 38 E N 0.840 121.119 120.200 0.131 0.000 2.508 38 E HA -0.041 4.308 4.350 -0.001 0.000 0.266 38 E C -0.210 176.446 176.600 0.094 0.000 1.010 38 E CA 0.803 57.239 56.400 0.058 0.000 0.955 38 E CB 0.274 29.976 29.700 0.002 0.000 0.946 38 E HN 0.254 nan 8.360 nan 0.000 0.454 39 R N 0.911 121.445 120.500 0.056 0.000 2.643 39 R HA 0.262 4.602 4.340 -0.001 0.000 0.269 39 R C -0.959 175.338 176.300 -0.006 0.000 1.037 39 R CA -0.613 55.522 56.100 0.058 0.000 0.894 39 R CB 1.460 31.848 30.300 0.146 0.000 1.238 39 R HN 0.535 nan 8.270 nan 0.000 0.459 40 Q N 1.420 121.224 119.800 0.006 0.000 2.286 40 Q HA 0.524 4.864 4.340 -0.001 0.000 0.257 40 Q C -0.360 175.616 176.000 -0.039 0.000 0.941 40 Q CA -0.389 55.412 55.803 -0.003 0.000 0.912 40 Q CB 1.046 29.807 28.738 0.039 0.000 1.192 40 Q HN 0.411 nan 8.270 nan 0.000 0.410 41 V N 3.189 123.040 119.914 -0.104 0.000 2.735 41 V HA 0.655 4.775 4.120 -0.001 0.000 0.310 41 V C -2.472 173.512 176.094 -0.183 0.000 1.061 41 V CA -2.233 60.002 62.300 -0.108 0.000 0.913 41 V CB 2.077 33.837 31.823 -0.105 0.000 1.005 41 V HN 0.922 nan 8.190 nan 0.000 0.428 42 P HA 0.228 nan 4.420 nan 0.000 0.271 42 P C 0.504 177.784 177.300 -0.033 0.000 1.216 42 P CA -0.080 62.989 63.100 -0.053 0.000 0.771 42 P CB 0.572 32.297 31.700 0.043 0.000 0.864 43 F N 1.418 121.385 119.950 0.028 0.000 2.236 43 F HA -0.221 4.305 4.527 -0.001 0.000 0.302 43 F C 2.112 177.936 175.800 0.040 0.000 1.073 43 F CA 1.388 59.405 58.000 0.028 0.000 1.336 43 F CB -1.032 37.981 39.000 0.022 0.000 1.040 43 F HN 0.393 nan 8.300 nan 0.000 0.507 44 N N 0.535 119.371 118.700 0.228 0.000 2.449 44 N HA -0.082 4.658 4.740 -0.001 0.000 0.191 44 N C 0.573 176.161 175.510 0.131 0.000 1.161 44 N CA 0.594 53.737 53.050 0.155 0.000 0.863 44 N CB -0.250 38.309 38.487 0.119 0.000 0.980 44 N HN 0.462 nan 8.380 nan 0.000 0.458 45 E N 0.130 120.400 120.200 0.117 0.000 2.583 45 E HA 0.220 4.570 4.350 -0.001 0.000 0.213 45 E C -0.748 175.941 176.600 0.148 0.000 0.989 45 E CA -0.127 56.325 56.400 0.086 0.000 0.991 45 E CB 1.249 30.958 29.700 0.015 0.000 1.040 45 E HN 0.050 nan 8.360 nan 0.000 0.481 46 V N 1.856 121.882 119.914 0.186 0.000 2.709 46 V HA 0.511 4.631 4.120 -0.001 0.000 0.308 46 V C -0.354 175.851 176.094 0.185 0.000 1.062 46 V CA -0.919 61.492 62.300 0.186 0.000 0.901 46 V CB 1.988 33.864 31.823 0.089 0.000 1.003 46 V HN 0.176 nan 8.190 nan 0.000 0.425 47 R N 3.084 123.681 120.500 0.162 0.000 2.817 47 R HA 0.780 5.120 4.340 -0.001 0.000 0.268 47 R C -1.942 174.373 176.300 0.025 0.000 1.027 47 R CA -0.977 55.155 56.100 0.054 0.000 0.928 47 R CB 1.531 31.795 30.300 -0.059 0.000 1.228 47 R HN 0.398 nan 8.270 nan 0.000 0.469 48 L N 2.373 123.588 121.223 -0.013 0.000 2.395 48 L HA 0.397 4.736 4.340 -0.001 0.000 0.269 48 L C -1.895 174.935 176.870 -0.066 0.000 1.133 48 L CA -1.587 53.239 54.840 -0.022 0.000 0.812 48 L CB 0.539 42.584 42.059 -0.023 0.000 1.125 48 L HN 0.580 nan 8.230 nan 0.000 0.452 49 P HA 0.141 nan 4.420 nan 0.000 0.271 49 P C -2.749 174.473 177.300 -0.129 0.000 1.244 49 P CA -1.151 61.888 63.100 -0.103 0.000 0.793 49 P CB -0.296 31.371 31.700 -0.054 0.000 0.984 50 P HA 0.316 nan 4.420 nan 0.000 0.279 50 P C -1.967 175.259 177.300 -0.122 0.000 1.252 50 P CA -1.450 61.552 63.100 -0.164 0.000 0.811 50 P CB -1.009 30.559 31.700 -0.220 0.000 1.035 51 P HA 0.349 nan 4.420 nan 0.000 0.279 51 P C -2.060 175.194 177.300 -0.077 0.000 1.282 51 P CA -0.987 62.068 63.100 -0.074 0.000 0.788 51 P CB -1.120 30.544 31.700 -0.059 0.000 1.139 60 E N 0.447 120.709 120.200 0.102 0.000 2.604 60 E HA 0.294 4.643 4.350 -0.001 0.000 0.267 60 E C 1.482 178.126 176.600 0.074 0.000 0.970 60 E CA 1.976 58.431 56.400 0.091 0.000 0.956 60 E CB 0.205 29.938 29.700 0.055 0.000 0.939 60 E HN 1.870 nan 8.360 nan 0.000 0.465 61 G N 3.240 112.086 108.800 0.076 0.000 2.225 61 G HA2 -0.242 3.717 3.960 -0.001 0.000 0.254 61 G HA3 -0.242 3.717 3.960 -0.001 0.000 0.254 61 G C -0.042 174.894 174.900 0.061 0.000 0.988 61 G CA 0.199 45.336 45.100 0.061 0.000 0.625 61 G HN 0.597 nan 8.290 nan 0.000 0.527 62 D N 1.138 121.581 120.400 0.071 0.000 2.399 62 D HA 0.379 5.018 4.640 -0.001 0.000 0.241 62 D C 0.404 176.738 176.300 0.057 0.000 1.133 62 D CA 0.165 54.202 54.000 0.061 0.000 0.890 62 D CB 0.729 41.571 40.800 0.068 0.000 1.201 62 D HN 0.270 nan 8.370 nan 0.000 0.432 63 E N 1.185 121.410 120.200 0.042 0.000 2.167 63 E HA 0.319 4.668 4.350 -0.001 0.000 0.284 63 E C -0.477 176.139 176.600 0.027 0.000 1.016 63 E CA -0.463 55.960 56.400 0.037 0.000 0.817 63 E CB 1.148 30.867 29.700 0.031 0.000 1.080 63 E HN 0.293 nan 8.360 nan 0.000 0.397 64 V N 0.808 120.740 119.914 0.029 0.000 3.119 64 V HA 0.621 4.741 4.120 -0.001 0.000 0.311 64 V C -0.271 175.843 176.094 0.034 0.000 1.259 64 V CA -0.938 61.373 62.300 0.019 0.000 1.067 64 V CB 1.836 33.673 31.823 0.025 0.000 1.123 64 V HN 0.543 nan 8.190 nan 0.000 0.463 65 E N -0.623 119.609 120.200 0.054 0.000 2.249 65 E HA 0.779 5.129 4.350 -0.001 0.000 0.263 65 E C -1.617 175.177 176.600 0.324 0.000 0.950 65 E CA -0.756 55.749 56.400 0.175 0.000 0.827 65 E CB 2.410 32.206 29.700 0.160 0.000 1.220 65 E HN 0.698 nan 8.360 nan 0.000 0.411 66 V N 1.975 122.124 119.914 0.392 0.000 2.971 66 V HA 0.290 4.409 4.120 -0.001 0.000 0.309 66 V C -1.889 174.260 176.094 0.091 0.000 1.130 66 V CA -0.644 61.817 62.300 0.268 0.000 0.964 66 V CB 1.646 33.463 31.823 -0.009 0.000 1.029 66 V HN 0.691 nan 8.190 nan 0.000 0.427 67 Y N 4.722 124.791 120.300 -0.385 0.000 2.504 67 Y HA 0.704 5.253 4.550 -0.001 0.000 0.351 67 Y C 0.391 176.149 175.900 -0.237 0.000 0.988 67 Y CA 0.609 58.282 58.100 -0.713 0.000 1.239 67 Y CB 0.641 38.557 38.460 -0.907 0.000 1.128 67 Y HN 0.775 nan 8.280 nan 0.000 0.525 68 S N 2.921 118.415 115.700 -0.343 0.000 2.776 68 S HA 1.009 5.479 4.470 -0.001 0.000 0.292 68 S C -0.501 174.090 174.600 -0.015 0.000 1.187 68 S CA -0.473 57.649 58.200 -0.129 0.000 0.834 68 S CB 1.574 64.753 63.200 -0.034 0.000 1.199 68 S HN 0.733 nan 8.310 nan 0.000 0.514 76 C N 1.147 120.493 119.300 0.077 0.000 2.463 76 C HA 0.929 5.388 4.460 -0.001 0.000 0.380 76 C C 1.142 175.817 174.990 -0.524 0.000 1.264 76 C CA 1.139 59.970 59.018 -0.312 0.000 2.161 76 C CB 0.647 28.022 27.740 -0.609 0.000 2.515 76 C HN 0.931 nan 8.230 nan 0.000 0.565 77 G N 1.369 109.633 108.800 -0.893 0.000 2.606 77 G HA2 0.531 4.490 3.960 -0.001 0.000 0.300 77 G HA3 0.531 4.490 3.960 -0.001 0.000 0.300 77 G C -2.146 172.202 174.900 -0.920 0.000 1.360 77 G CA -0.672 43.752 45.100 -1.126 0.000 0.783 77 G HN 0.685 nan 8.290 nan 0.000 0.484 78 W N 0.372 121.435 121.300 -0.394 0.000 2.332 78 W HA 0.616 5.276 4.660 -0.001 0.000 0.306 78 W C -0.841 175.563 176.519 -0.192 0.000 1.149 78 W CA -0.437 56.836 57.345 -0.120 0.000 1.271 78 W CB 0.861 30.314 29.460 -0.011 0.000 1.243 78 W HN 0.381 nan 8.180 nan 0.000 0.459 79 W N 3.519 124.870 121.300 0.084 0.000 2.578 79 W HA 0.599 5.259 4.660 -0.001 0.000 0.346 79 W C -0.525 175.997 176.519 0.004 0.000 1.075 79 W CA -1.161 56.200 57.345 0.026 0.000 1.233 79 W CB 0.567 29.985 29.460 -0.070 0.000 1.358 79 W HN -0.110 nan 8.180 nan 0.000 0.574 80 L N 3.197 124.569 121.223 0.249 0.000 2.367 80 L HA 0.602 4.942 4.340 -0.001 0.000 0.275 80 L C 0.445 177.345 176.870 0.050 0.000 1.129 80 L CA -0.135 54.785 54.840 0.133 0.000 0.839 80 L CB 0.037 42.177 42.059 0.135 0.000 1.133 80 L HN 0.563 nan 8.230 nan 0.000 0.453 81 A N 2.280 125.104 122.820 0.006 0.000 2.594 81 A HA 0.916 5.236 4.320 -0.001 0.000 0.291 81 A C -0.803 176.799 177.584 0.031 0.000 1.105 81 A CA -0.555 51.461 52.037 -0.035 0.000 0.694 81 A CB 1.549 20.439 19.000 -0.183 0.000 1.291 81 A HN 0.506 nan 8.150 nan 0.000 0.410 82 K N 0.146 120.581 120.400 0.059 0.000 2.270 82 K HA 0.695 5.015 4.320 -0.001 0.000 0.255 82 K C -0.778 175.879 176.600 0.095 0.000 0.936 82 K CA -0.552 55.779 56.287 0.074 0.000 0.809 82 K CB 1.484 34.029 32.500 0.075 0.000 1.131 82 K HN 1.231 nan 8.250 nan 0.000 0.427 83 V N 4.106 124.084 119.914 0.107 0.000 2.415 83 V HA 0.118 4.238 4.120 -0.001 0.000 0.267 83 V C 1.210 177.378 176.094 0.124 0.000 1.042 83 V CA -0.271 62.119 62.300 0.150 0.000 1.000 83 V CB 0.803 32.745 31.823 0.198 0.000 1.015 83 V HN 0.927 nan 8.190 nan 0.000 0.478 84 R N 3.401 123.974 120.500 0.121 0.000 2.093 84 R HA 0.250 4.589 4.340 -0.001 0.000 0.224 84 R C 0.473 176.820 176.300 0.079 0.000 1.101 84 R CA 0.977 57.132 56.100 0.091 0.000 0.979 84 R CB 0.079 30.428 30.300 0.082 0.000 0.877 84 R HN 0.769 nan 8.270 nan 0.000 0.441 85 M N -0.672 118.983 119.600 0.091 0.000 2.449 85 M HA 0.313 4.793 4.480 -0.001 0.000 0.291 85 M C -1.942 174.384 176.300 0.043 0.000 1.148 85 M CA -0.381 54.953 55.300 0.058 0.000 0.925 85 M CB 1.659 34.283 32.600 0.039 0.000 1.767 85 M HN -0.096 nan 8.290 nan 0.000 0.503 86 M N 3.211 122.798 119.600 -0.022 0.000 2.393 86 M HA 0.814 5.293 4.480 -0.001 0.000 0.316 86 M C -0.680 175.550 176.300 -0.117 0.000 1.087 86 M CA -0.515 54.688 55.300 -0.162 0.000 0.937 86 M CB 1.922 34.358 32.600 -0.273 0.000 1.668 86 M HN 0.774 nan 8.290 nan 0.000 0.438 87 K N 1.632 121.968 120.400 -0.108 0.000 2.571 87 K HA 0.722 5.041 4.320 -0.001 0.000 0.252 87 K C -0.085 176.516 176.600 0.002 0.000 0.956 87 K CA -0.187 56.080 56.287 -0.032 0.000 0.822 87 K CB 1.004 33.520 32.500 0.026 0.000 1.286 87 K HN 1.288 nan 8.250 nan 0.000 0.439 88 G N 0.643 109.412 108.800 -0.052 0.000 2.566 88 G HA2 -0.003 3.956 3.960 -0.001 0.000 0.280 88 G HA3 -0.003 3.956 3.960 -0.001 0.000 0.280 88 G C 1.158 175.911 174.900 -0.245 0.000 1.225 88 G CA 1.437 46.484 45.100 -0.090 0.000 0.966 88 G HN 2.132 nan 8.290 nan 0.000 0.560 89 E N -0.527 119.398 120.200 -0.458 0.000 2.515 89 E HA 0.411 4.761 4.350 -0.001 0.000 0.201 89 E C 0.790 177.090 176.600 -0.499 0.000 1.071 89 E CA 1.410 57.478 56.400 -0.553 0.000 0.880 89 E CB -0.240 29.040 29.700 -0.700 0.000 0.828 89 E HN 0.642 nan 8.360 nan 0.000 0.540 90 F N -0.868 119.016 119.950 -0.109 0.000 2.492 90 F HA 0.660 5.186 4.527 -0.001 0.000 0.327 90 F C -0.352 175.300 175.800 -0.247 0.000 1.079 90 F CA -1.642 56.336 58.000 -0.036 0.000 0.967 90 F CB 1.623 40.626 39.000 0.005 0.000 1.169 90 F HN 0.047 nan 8.300 nan 0.000 0.472 91 Y N 0.569 121.046 120.300 0.296 0.000 2.406 91 Y HA 0.570 5.119 4.550 -0.001 0.000 0.340 91 Y C -0.711 175.287 175.900 0.163 0.000 0.975 91 Y CA -1.318 56.895 58.100 0.187 0.000 1.056 91 Y CB 1.864 40.424 38.460 0.166 0.000 1.210 91 Y HN 0.189 nan 8.280 nan 0.000 0.448 92 V N 5.744 125.807 119.914 0.248 0.000 2.385 92 V HA 0.363 4.483 4.120 -0.001 0.000 0.269 92 V C 0.018 176.226 176.094 0.190 0.000 1.043 92 V CA -0.444 61.961 62.300 0.175 0.000 0.906 92 V CB 0.176 32.062 31.823 0.105 0.000 0.995 92 V HN 0.619 nan 8.190 nan 0.000 0.467 93 I N 2.036 122.723 120.570 0.195 0.000 2.863 93 I HA 0.858 5.027 4.170 -0.001 0.000 0.311 93 I C -0.379 175.867 176.117 0.215 0.000 1.026 93 I CA -0.663 60.749 61.300 0.186 0.000 1.077 93 I CB 1.922 40.015 38.000 0.155 0.000 1.262 93 I HN 0.569 nan 8.210 nan 0.000 0.461 94 E N 1.669 121.993 120.200 0.207 0.000 2.312 94 E HA 0.506 4.856 4.350 -0.001 0.000 0.267 94 E C -1.713 175.092 176.600 0.343 0.000 0.894 94 E CA -0.710 55.851 56.400 0.268 0.000 0.773 94 E CB 1.837 31.629 29.700 0.153 0.000 1.241 94 E HN 0.650 nan 8.360 nan 0.000 0.432 103 N N 1.701 120.301 118.700 -0.166 0.000 2.235 103 N HA 0.600 5.340 4.740 -0.001 0.000 0.293 103 N C -1.654 173.845 175.510 -0.017 0.000 1.083 103 N CA -0.441 52.599 53.050 -0.017 0.000 0.801 103 N CB 2.916 41.401 38.487 -0.002 0.000 1.559 103 N HN 0.844 nan 8.380 nan 0.000 0.472 104 E N 0.486 120.738 120.200 0.087 0.000 2.375 104 E HA 0.526 4.875 4.350 -0.001 0.000 0.280 104 E C -1.285 175.389 176.600 0.123 0.000 0.972 104 E CA -0.486 55.963 56.400 0.083 0.000 0.782 104 E CB 2.121 31.889 29.700 0.114 0.000 1.229 104 E HN 0.476 nan 8.360 nan 0.000 0.439 105 I N 2.655 123.278 120.570 0.089 0.000 2.304 105 I HA 0.579 4.749 4.170 -0.001 0.000 0.291 105 I C 0.287 176.532 176.117 0.214 0.000 1.018 105 I CA -0.300 61.074 61.300 0.123 0.000 1.260 105 I CB 0.442 38.426 38.000 -0.027 0.000 1.390 105 I HN 0.368 nan 8.210 nan 0.000 0.475 106 V N 2.404 122.510 119.914 0.319 0.000 3.164 106 V HA 0.968 5.087 4.120 -0.001 0.000 0.313 106 V C 0.214 176.582 176.094 0.458 0.000 1.188 106 V CA -0.123 62.370 62.300 0.320 0.000 1.058 106 V CB 1.416 33.366 31.823 0.211 0.000 1.110 106 V HN 1.314 nan 8.190 nan 0.000 0.453 107 T N -2.380 112.372 114.554 0.330 0.000 2.932 107 T HA 0.513 4.863 4.350 -0.001 0.000 0.289 107 T C 0.582 175.422 174.700 0.234 0.000 1.039 107 T CA -0.231 62.070 62.100 0.336 0.000 1.024 107 T CB 1.355 70.344 68.868 0.202 0.000 1.090 107 T HN 0.790 nan 8.240 nan 0.000 0.496 108 F N 2.408 122.425 119.950 0.111 0.000 2.101 108 F HA -0.248 4.278 4.527 -0.001 0.000 0.298 108 F C 2.243 178.014 175.800 -0.049 0.000 1.076 108 F CA 2.492 60.462 58.000 -0.050 0.000 1.248 108 F CB -0.435 38.612 39.000 0.078 0.000 0.999 108 F HN 0.800 nan 8.300 nan 0.000 0.488 109 E N -0.336 119.857 120.200 -0.011 0.000 2.418 109 E HA -0.157 4.192 4.350 -0.001 0.000 0.197 109 E C 1.828 178.387 176.600 -0.068 0.000 1.026 109 E CA 0.769 57.095 56.400 -0.122 0.000 0.862 109 E CB -0.604 29.076 29.700 -0.034 0.000 0.799 109 E HN 0.477 nan 8.360 nan 0.000 0.518 110 R N 0.276 120.776 120.500 -0.001 0.000 2.427 110 R HA 0.369 4.709 4.340 -0.001 0.000 0.262 110 R C 0.167 176.552 176.300 0.141 0.000 0.943 110 R CA -0.039 56.095 56.100 0.057 0.000 1.081 110 R CB 0.451 30.803 30.300 0.087 0.000 1.166 110 R HN 0.058 nan 8.270 nan 0.000 0.534 111 L N 0.611 121.891 121.223 0.095 0.000 2.350 111 L HA 0.607 4.946 4.340 -0.001 0.000 0.260 111 L C -0.576 176.302 176.870 0.014 0.000 1.015 111 L CA -1.103 53.790 54.840 0.089 0.000 0.821 111 L CB 2.245 44.229 42.059 -0.125 0.000 1.370 111 L HN 0.054 nan 8.230 nan 0.000 0.416 112 R N 0.704 121.198 120.500 -0.011 0.000 2.728 112 R HA 0.544 4.884 4.340 -0.001 0.000 0.274 112 R C -3.242 172.999 176.300 -0.099 0.000 1.032 112 R CA -1.569 54.451 56.100 -0.134 0.000 0.866 112 R CB 1.434 31.533 30.300 -0.335 0.000 1.263 112 R HN 0.145 nan 8.270 nan 0.000 0.475 113 P HA 0.067 nan 4.420 nan 0.000 0.272 113 P C -0.232 176.995 177.300 -0.121 0.000 1.230 113 P CA -0.573 62.484 63.100 -0.072 0.000 0.788 113 P CB 0.470 32.137 31.700 -0.055 0.000 0.949 114 V N 1.981 121.842 119.914 -0.088 0.000 2.644 114 V HA -0.083 4.036 4.120 -0.001 0.000 0.305 114 V C 1.162 177.158 176.094 -0.163 0.000 1.053 114 V CA 0.175 62.407 62.300 -0.112 0.000 1.186 114 V CB -0.720 31.063 31.823 -0.067 0.000 0.895 114 V HN 0.588 nan 8.190 nan 0.000 0.490 115 N N 4.723 123.282 118.700 -0.234 0.000 2.429 115 N HA -0.035 4.705 4.740 -0.001 0.000 0.271 115 N C 0.978 176.371 175.510 -0.195 0.000 1.272 115 N CA 0.265 53.162 53.050 -0.255 0.000 0.921 115 N CB 0.971 39.248 38.487 -0.350 0.000 1.128 115 N HN 0.587 nan 8.380 nan 0.000 0.481 116 Q N 1.696 121.407 119.800 -0.148 0.000 2.297 116 Q HA 0.038 4.378 4.340 -0.001 0.000 0.204 116 Q C -0.225 175.711 176.000 -0.107 0.000 0.962 116 Q CA 0.500 56.238 55.803 -0.109 0.000 0.879 116 Q CB -0.150 28.540 28.738 -0.080 0.000 0.947 116 Q HN 0.577 nan 8.270 nan 0.000 0.462 117 N N 1.971 120.595 118.700 -0.126 0.000 2.292 117 N HA -0.031 4.708 4.740 -0.001 0.000 0.242 117 N C 0.255 175.707 175.510 -0.098 0.000 1.243 117 N CA 0.606 53.593 53.050 -0.104 0.000 0.851 117 N CB 0.325 38.745 38.487 -0.112 0.000 1.093 117 N HN 0.163 nan 8.380 nan 0.000 0.450 118 K N 0.088 120.454 120.400 -0.057 0.000 2.090 118 K HA 0.464 4.783 4.320 -0.001 0.000 0.249 118 K C 0.834 177.430 176.600 -0.006 0.000 0.995 118 K CA -0.565 55.704 56.287 -0.030 0.000 0.914 118 K CB -0.096 32.396 32.500 -0.013 0.000 1.057 118 K HN 0.709 nan 8.250 nan 0.000 0.462 119 T N -2.057 112.516 114.554 0.032 0.000 2.689 119 T HA 0.385 4.734 4.350 -0.001 0.000 0.308 119 T C 0.511 175.252 174.700 0.069 0.000 1.021 119 T CA -0.431 61.715 62.100 0.076 0.000 0.973 119 T CB 0.628 69.571 68.868 0.126 0.000 1.113 119 T HN 0.388 nan 8.240 nan 0.000 0.522 120 V N 1.532 121.512 119.914 0.110 0.000 2.607 120 V HA 0.642 4.761 4.120 -0.001 0.000 0.289 120 V C 0.973 177.098 176.094 0.052 0.000 1.053 120 V CA -0.338 62.025 62.300 0.105 0.000 0.996 120 V CB 0.393 32.343 31.823 0.211 0.000 0.995 120 V HN 1.308 nan 8.190 nan 0.000 0.476 121 K N 0.000 120.388 120.400 -0.021 0.000 2.780 121 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 121 K CA 0.000 56.235 56.287 -0.087 0.000 0.838 121 K CB 0.000 32.465 32.500 -0.059 0.000 1.064 121 K HN 0.000 nan 8.250 nan 0.000 0.543