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 3hxa_1_H DATA FIRST_RESID 4 DATA SEQUENCE KAHRLSAEER DQLLPNLRAV GWNELEGRDA IFKQFHFKDF NRAFGFMSRV DATA SEQUENCE ALQAEKLDHH PEWFNVYNKV HITLSTHECA GLSERDINLA SFIEQVAVSM 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.572 176.600 -0.047 0.000 0.988 4 K CA 0.000 56.264 56.287 -0.039 0.000 0.838 4 K CB 0.000 32.480 32.500 -0.033 0.000 1.064 5 A N 1.040 123.825 122.820 -0.057 0.000 2.511 5 A HA 0.637 4.957 4.320 0.000 0.000 0.242 5 A C 0.556 178.107 177.584 -0.055 0.000 1.069 5 A CA 0.948 52.946 52.037 -0.066 0.000 0.763 5 A CB -0.742 18.212 19.000 -0.076 0.000 1.001 5 A HN 2.376 nan 8.150 nan 0.000 0.498 6 H N 1.356 120.394 119.070 -0.054 0.000 2.589 6 H HA 0.716 5.272 4.556 0.000 0.000 0.351 6 H C 0.011 175.315 175.328 -0.040 0.000 1.074 6 H CA -0.393 55.630 56.048 -0.042 0.000 1.203 6 H CB 0.605 30.344 29.762 -0.038 0.000 1.558 6 H HN 1.003 nan 8.280 nan 0.000 0.522 7 R N 2.288 122.771 120.500 -0.028 0.000 2.590 7 R HA 0.289 4.629 4.340 0.000 0.000 0.274 7 R C -0.284 176.003 176.300 -0.021 0.000 1.061 7 R CA -0.238 55.850 56.100 -0.021 0.000 1.081 7 R CB 0.115 30.409 30.300 -0.009 0.000 0.984 7 R HN 0.678 nan 8.270 nan 0.000 0.448 8 L N 3.512 124.723 121.223 -0.020 0.000 2.456 8 L HA 0.084 4.424 4.340 0.000 0.000 0.272 8 L C 0.711 177.575 176.870 -0.011 0.000 1.189 8 L CA -0.055 54.773 54.840 -0.020 0.000 0.846 8 L CB 1.000 43.046 42.059 -0.021 0.000 1.111 8 L HN 0.801 nan 8.230 nan 0.000 0.475 9 S N 1.750 117.444 115.700 -0.011 0.000 2.669 9 S HA 0.413 4.883 4.470 0.000 0.000 0.270 9 S C 1.087 175.685 174.600 -0.003 0.000 1.225 9 S CA -0.268 57.928 58.200 -0.006 0.000 0.991 9 S CB 1.630 64.825 63.200 -0.008 0.000 0.987 9 S HN 0.682 nan 8.310 nan 0.000 0.552 10 A N 0.812 123.632 122.820 -0.000 0.000 1.948 10 A HA -0.013 4.307 4.320 0.000 0.000 0.220 10 A C 2.323 179.907 177.584 0.001 0.000 1.177 10 A CA 2.258 54.296 52.037 0.002 0.000 0.636 10 A CB -1.967 17.034 19.000 0.003 0.000 0.815 10 A HN 1.168 nan 8.150 nan 0.000 0.449 11 E N 0.226 120.425 120.200 -0.002 0.000 2.028 11 E HA -0.200 4.150 4.350 0.000 0.000 0.190 11 E C 1.759 178.356 176.600 -0.005 0.000 0.984 11 E CA 1.328 57.727 56.400 -0.003 0.000 0.800 11 E CB -0.897 28.800 29.700 -0.005 0.000 0.758 11 E HN 0.840 nan 8.360 nan 0.000 0.448 12 E N 0.049 120.244 120.200 -0.009 0.000 2.130 12 E HA -0.209 4.141 4.350 0.000 0.000 0.196 12 E C 2.454 179.046 176.600 -0.012 0.000 0.998 12 E CA 1.215 57.607 56.400 -0.013 0.000 0.806 12 E CB -0.216 29.473 29.700 -0.019 0.000 0.738 12 E HN 0.393 nan 8.360 nan 0.000 0.459 13 R N 0.772 121.267 120.500 -0.007 0.000 2.096 13 R HA -0.122 4.218 4.340 0.000 0.000 0.235 13 R C 1.695 177.996 176.300 0.001 0.000 1.127 13 R CA 1.341 57.439 56.100 -0.003 0.000 0.968 13 R CB -0.073 30.229 30.300 0.004 0.000 0.861 13 R HN 0.153 nan 8.270 nan 0.000 0.440 14 D N 0.318 120.719 120.400 0.002 0.000 2.312 14 D HA -0.097 4.543 4.640 0.000 0.000 0.211 14 D C 1.440 177.741 176.300 0.002 0.000 0.964 14 D CA 0.998 55.001 54.000 0.004 0.000 0.877 14 D CB 0.163 40.966 40.800 0.004 0.000 0.924 14 D HN 0.389 nan 8.370 nan 0.000 0.515 15 Q N -0.621 119.177 119.800 -0.003 0.000 2.408 15 Q HA 0.196 4.537 4.340 0.000 0.000 0.205 15 Q C 1.726 177.722 176.000 -0.008 0.000 0.919 15 Q CA 0.305 56.105 55.803 -0.005 0.000 0.932 15 Q CB 0.975 29.708 28.738 -0.008 0.000 1.058 15 Q HN 0.252 nan 8.270 nan 0.000 0.517 16 L N -1.318 119.899 121.223 -0.010 0.000 2.758 16 L HA 0.106 4.446 4.340 0.000 0.000 0.234 16 L C 1.771 178.632 176.870 -0.014 0.000 1.049 16 L CA 0.096 54.925 54.840 -0.018 0.000 0.908 16 L CB 0.108 42.147 42.059 -0.033 0.000 1.362 16 L HN 0.079 nan 8.230 nan 0.000 0.499 17 L N 0.677 121.898 121.223 -0.004 0.000 2.056 17 L HA -0.083 4.257 4.340 0.000 0.000 0.207 17 L C -0.361 176.530 176.870 0.034 0.000 1.078 17 L CA 1.395 56.242 54.840 0.013 0.000 0.749 17 L CB -1.499 40.574 42.059 0.023 0.000 0.901 17 L HN 0.165 nan 8.230 nan 0.000 0.433 18 P HA -0.174 nan 4.420 nan 0.000 0.216 18 P C 1.012 178.338 177.300 0.043 0.000 1.153 18 P CA 1.448 64.569 63.100 0.035 0.000 0.858 18 P CB -0.171 31.543 31.700 0.023 0.000 0.789 19 N N -0.613 118.107 118.700 0.034 0.000 2.149 19 N HA -0.124 4.616 4.740 0.000 0.000 0.188 19 N C 1.718 177.269 175.510 0.069 0.000 1.019 19 N CA 1.088 54.161 53.050 0.039 0.000 0.857 19 N CB -0.568 37.933 38.487 0.023 0.000 0.997 19 N HN 0.219 nan 8.380 nan 0.000 0.426 20 L N 0.814 122.081 121.223 0.073 0.000 2.131 20 L HA -0.022 4.318 4.340 0.000 0.000 0.206 20 L C 2.698 179.715 176.870 0.244 0.000 1.087 20 L CA 0.521 55.450 54.840 0.148 0.000 0.767 20 L CB -0.289 41.775 42.059 0.009 0.000 0.917 20 L HN 0.101 nan 8.230 nan 0.000 0.441 21 R N 0.675 121.272 120.500 0.163 0.000 2.105 21 R HA -0.183 4.157 4.340 0.000 0.000 0.239 21 R C 2.210 178.567 176.300 0.094 0.000 1.135 21 R CA 1.427 57.611 56.100 0.140 0.000 0.967 21 R CB -0.199 30.157 30.300 0.093 0.000 0.861 21 R HN 0.334 nan 8.270 nan 0.000 0.442 22 A N 0.326 123.194 122.820 0.079 0.000 2.070 22 A HA -0.072 4.248 4.320 0.000 0.000 0.220 22 A C 1.749 179.359 177.584 0.043 0.000 1.159 22 A CA 1.429 53.495 52.037 0.048 0.000 0.656 22 A CB -0.078 18.946 19.000 0.041 0.000 0.800 22 A HN 0.326 nan 8.150 nan 0.000 0.453 23 V N -5.130 114.834 119.914 0.083 0.000 3.214 23 V HA 0.641 4.761 4.120 0.000 0.000 0.330 23 V C 1.020 177.096 176.094 -0.030 0.000 1.403 23 V CA 0.533 62.865 62.300 0.054 0.000 1.143 23 V CB -0.565 31.329 31.823 0.119 0.000 1.098 23 V HN 1.179 nan 8.190 nan 0.000 0.463 24 G N -0.778 107.991 108.800 -0.052 0.000 2.255 24 G HA2 -0.212 3.748 3.960 0.000 0.000 0.196 24 G HA3 -0.212 3.748 3.960 0.000 0.000 0.196 24 G C -0.380 174.354 174.900 -0.277 0.000 0.998 24 G CA -0.323 44.636 45.100 -0.236 0.000 0.656 24 G HN 0.502 nan 8.290 nan 0.000 0.490 25 W N 2.722 123.994 121.300 -0.047 0.000 2.388 25 W HA 0.672 5.332 4.660 0.000 0.000 0.308 25 W C 0.240 176.780 176.519 0.035 0.000 1.263 25 W CA -0.577 56.768 57.345 0.001 0.000 1.286 25 W CB 0.532 30.017 29.460 0.041 0.000 1.294 25 W HN -0.028 nan 8.180 nan 0.000 0.493 26 N N 2.523 121.369 118.700 0.243 0.000 2.404 26 N HA 0.279 5.019 4.740 0.000 0.000 0.297 26 N C -0.652 174.999 175.510 0.236 0.000 1.163 26 N CA -0.851 52.317 53.050 0.196 0.000 0.864 26 N CB 1.585 40.153 38.487 0.134 0.000 1.247 26 N HN 0.427 nan 8.380 nan 0.000 0.510 27 E N 0.700 120.997 120.200 0.162 0.000 2.343 27 E HA 0.306 4.656 4.350 0.000 0.000 0.269 27 E C -0.193 176.471 176.600 0.107 0.000 1.047 27 E CA -0.385 56.100 56.400 0.142 0.000 0.874 27 E CB 1.300 31.059 29.700 0.098 0.000 1.033 27 E HN 0.249 nan 8.360 nan 0.000 0.409 28 L N 1.966 123.247 121.223 0.096 0.000 2.375 28 L HA 0.287 4.627 4.340 0.000 0.000 0.271 28 L C 0.780 177.663 176.870 0.020 0.000 1.107 28 L CA -0.443 54.417 54.840 0.034 0.000 0.806 28 L CB 0.729 42.803 42.059 0.024 0.000 1.146 28 L HN 0.638 nan 8.230 nan 0.000 0.447 29 E N 0.808 121.004 120.200 -0.007 0.000 2.289 29 E HA 0.439 4.790 4.350 0.000 0.000 0.278 29 E C 0.970 177.570 176.600 -0.000 0.000 1.032 29 E CA -0.024 56.375 56.400 -0.002 0.000 0.854 29 E CB 0.943 30.635 29.700 -0.013 0.000 1.046 29 E HN 0.929 nan 8.360 nan 0.000 0.409 30 G N 1.329 110.134 108.800 0.009 0.000 2.162 30 G HA2 -0.264 3.696 3.960 0.000 0.000 0.260 30 G HA3 -0.264 3.696 3.960 0.000 0.000 0.260 30 G C 0.459 175.371 174.900 0.019 0.000 0.976 30 G CA 0.645 45.751 45.100 0.011 0.000 0.655 30 G HN 0.937 nan 8.290 nan 0.000 0.533 31 R N -0.237 120.280 120.500 0.027 0.000 2.561 31 R HA 0.376 4.716 4.340 0.000 0.000 0.266 31 R C -1.966 174.366 176.300 0.053 0.000 1.091 31 R CA -0.678 55.446 56.100 0.040 0.000 0.927 31 R CB 0.977 31.303 30.300 0.043 0.000 1.240 31 R HN 0.042 nan 8.270 nan 0.000 0.449 32 D N 2.796 123.229 120.400 0.056 0.000 2.508 32 D HA 0.443 5.083 4.640 0.000 0.000 0.224 32 D C -1.323 175.026 176.300 0.082 0.000 1.171 32 D CA 0.429 54.466 54.000 0.061 0.000 1.006 32 D CB 0.597 41.426 40.800 0.048 0.000 1.073 32 D HN 0.651 nan 8.370 nan 0.000 0.513 33 A N 2.719 125.601 122.820 0.103 0.000 2.612 33 A HA 0.632 4.952 4.320 0.000 0.000 0.293 33 A C -0.768 176.933 177.584 0.193 0.000 1.075 33 A CA -0.912 51.212 52.037 0.144 0.000 0.680 33 A CB 0.857 19.951 19.000 0.156 0.000 1.279 33 A HN 0.440 nan 8.150 nan 0.000 0.411 34 I N -1.618 119.107 120.570 0.258 0.000 2.750 34 I HA 0.964 5.134 4.170 0.000 0.000 0.308 34 I C -0.783 175.695 176.117 0.601 0.000 1.016 34 I CA -0.854 60.676 61.300 0.383 0.000 1.098 34 I CB 1.908 40.116 38.000 0.347 0.000 1.279 34 I HN 0.699 nan 8.210 nan 0.000 0.454 35 F N 3.501 123.696 119.950 0.410 0.000 2.601 35 F HA 0.709 5.236 4.527 0.000 0.000 0.309 35 F C -1.291 174.458 175.800 -0.083 0.000 1.089 35 F CA -0.550 57.604 58.000 0.257 0.000 0.940 35 F CB 1.904 40.982 39.000 0.130 0.000 1.273 35 F HN 0.726 nan 8.300 nan 0.000 0.450 36 K N 3.926 123.513 120.400 -1.355 0.000 2.557 36 K HA 0.341 4.661 4.320 0.000 0.000 0.257 36 K C -1.962 173.816 176.600 -1.369 0.000 0.933 36 K CA -0.649 54.743 56.287 -1.492 0.000 0.820 36 K CB 2.048 33.306 32.500 -2.071 0.000 1.330 36 K HN 0.821 nan 8.250 nan 0.000 0.432 37 Q N 2.758 121.882 119.800 -1.126 0.000 2.241 37 Q HA 0.404 4.744 4.340 0.000 0.000 0.254 37 Q C -1.211 174.396 176.000 -0.655 0.000 0.917 37 Q CA -0.470 54.921 55.803 -0.687 0.000 0.919 37 Q CB 1.271 29.631 28.738 -0.630 0.000 1.237 37 Q HN 0.323 nan 8.270 nan 0.000 0.434 38 F N 1.346 121.263 119.950 -0.055 0.000 2.477 38 F HA 0.352 4.879 4.527 0.000 0.000 0.335 38 F C -0.010 175.746 175.800 -0.072 0.000 1.130 38 F CA -0.595 57.261 58.000 -0.239 0.000 0.948 38 F CB 1.354 40.160 39.000 -0.322 0.000 1.154 38 F HN 0.469 nan 8.300 nan 0.000 0.439 39 H N 3.482 122.334 119.070 -0.364 0.000 2.469 39 H HA 0.520 5.076 4.556 0.000 0.000 0.342 39 H C -0.996 174.000 175.328 -0.553 0.000 1.115 39 H CA -0.805 55.094 56.048 -0.249 0.000 1.204 39 H CB 1.908 31.612 29.762 -0.096 0.000 1.492 39 H HN 0.426 nan 8.280 nan 0.000 0.499 40 F N 0.110 120.067 119.950 0.012 0.000 2.631 40 F HA 0.307 4.834 4.527 0.000 0.000 0.350 40 F C 1.534 177.306 175.800 -0.045 0.000 1.080 40 F CA -0.730 57.237 58.000 -0.054 0.000 1.026 40 F CB 0.556 39.478 39.000 -0.131 0.000 1.347 40 F HN 0.514 nan 8.300 nan 0.000 0.501 41 K N -0.376 120.120 120.400 0.159 0.000 2.097 41 K HA 0.061 4.381 4.320 0.000 0.000 0.205 41 K C 0.059 176.686 176.600 0.046 0.000 1.050 41 K CA 2.228 58.569 56.287 0.090 0.000 0.938 41 K CB -1.055 31.491 32.500 0.076 0.000 0.718 41 K HN 0.782 nan 8.250 nan 0.000 0.442 42 D N -4.624 115.743 120.400 -0.055 0.000 2.768 42 D HA 0.221 4.861 4.640 0.000 0.000 0.327 42 D C 0.340 176.364 176.300 -0.460 0.000 1.302 42 D CA -0.613 53.191 54.000 -0.327 0.000 0.897 42 D CB -0.270 40.487 40.800 -0.071 0.000 1.420 42 D HN -0.076 nan 8.370 nan 0.000 0.494 43 F N 0.847 120.293 119.950 -0.839 0.000 2.186 43 F HA -0.035 4.492 4.527 0.000 0.000 0.299 43 F C 1.864 177.533 175.800 -0.219 0.000 1.090 43 F CA 1.742 59.451 58.000 -0.485 0.000 1.307 43 F CB -0.254 38.559 39.000 -0.312 0.000 1.019 43 F HN 0.434 nan 8.300 nan 0.000 0.489 44 N N 1.036 119.642 118.700 -0.157 0.000 2.061 44 N HA -0.242 4.498 4.740 0.000 0.000 0.193 44 N C 1.998 177.350 175.510 -0.263 0.000 1.030 44 N CA 1.809 54.751 53.050 -0.180 0.000 0.856 44 N CB -0.211 38.252 38.487 -0.039 0.000 1.023 44 N HN 0.382 nan 8.380 nan 0.000 0.424 45 R N 0.193 120.542 120.500 -0.252 0.000 2.073 45 R HA 0.064 4.404 4.340 0.000 0.000 0.229 45 R C 2.409 178.319 176.300 -0.651 0.000 1.120 45 R CA 1.121 57.036 56.100 -0.308 0.000 0.967 45 R CB -0.351 29.863 30.300 -0.144 0.000 0.862 45 R HN 0.233 nan 8.270 nan 0.000 0.436 46 A N 0.739 123.120 122.820 -0.731 0.000 1.908 46 A HA -0.194 4.126 4.320 0.000 0.000 0.218 46 A C 1.910 179.120 177.584 -0.623 0.000 1.181 46 A CA 1.193 52.689 52.037 -0.901 0.000 0.627 46 A CB -0.552 18.201 19.000 -0.411 0.000 0.818 46 A HN 0.324 nan 8.150 nan 0.000 0.445 47 F N 0.794 120.239 119.950 -0.841 0.000 2.367 47 F HA 0.124 4.651 4.527 0.000 0.000 0.298 47 F C 2.291 177.824 175.800 -0.444 0.000 1.094 47 F CA 0.857 58.416 58.000 -0.734 0.000 1.409 47 F CB -0.464 37.899 39.000 -1.060 0.000 1.064 47 F HN 0.216 nan 8.300 nan 0.000 0.528 48 G N -0.270 108.318 108.800 -0.355 0.000 2.418 48 G HA2 -0.334 3.626 3.960 0.000 0.000 0.217 48 G HA3 -0.334 3.626 3.960 0.000 0.000 0.217 48 G C 1.659 176.402 174.900 -0.263 0.000 1.158 48 G CA 0.851 45.797 45.100 -0.256 0.000 0.771 48 G HN 0.434 nan 8.290 nan 0.000 0.545 49 F N 1.295 120.948 119.950 -0.494 0.000 2.102 49 F HA -0.019 4.508 4.527 0.000 0.000 0.298 49 F C 2.712 178.326 175.800 -0.309 0.000 1.105 49 F CA 1.761 59.516 58.000 -0.408 0.000 1.239 49 F CB -0.203 38.394 39.000 -0.672 0.000 0.991 49 F HN 0.081 nan 8.300 nan 0.000 0.474 50 M N 0.331 119.610 119.600 -0.535 0.000 2.159 50 M HA -0.201 4.279 4.480 0.000 0.000 0.263 50 M C 2.445 178.469 176.300 -0.459 0.000 1.063 50 M CA 1.946 56.864 55.300 -0.636 0.000 1.110 50 M CB -0.665 31.326 32.600 -1.015 0.000 1.374 50 M HN 0.415 nan 8.290 nan 0.000 0.411 51 S N 0.502 115.836 115.700 -0.610 0.000 2.368 51 S HA -0.136 4.334 4.470 0.000 0.000 0.225 51 S C 1.916 176.408 174.600 -0.180 0.000 1.030 51 S CA 0.997 58.964 58.200 -0.388 0.000 0.999 51 S CB -0.546 62.449 63.200 -0.342 0.000 0.844 51 S HN 0.467 nan 8.310 nan 0.000 0.459 52 R N 0.518 120.921 120.500 -0.162 0.000 2.092 52 R HA 0.064 4.404 4.340 0.000 0.000 0.231 52 R C 2.313 178.638 176.300 0.042 0.000 1.119 52 R CA 1.324 57.405 56.100 -0.032 0.000 0.970 52 R CB -0.647 29.646 30.300 -0.011 0.000 0.864 52 R HN 0.363 nan 8.270 nan 0.000 0.440 53 V N 0.893 120.763 119.914 -0.073 0.000 2.453 53 V HA -0.181 3.939 4.120 0.000 0.000 0.247 53 V C 2.405 178.445 176.094 -0.090 0.000 1.048 53 V CA 1.796 64.068 62.300 -0.046 0.000 1.049 53 V CB -0.565 31.145 31.823 -0.190 0.000 0.672 53 V HN 0.370 nan 8.190 nan 0.000 0.457 54 A N 0.048 122.867 122.820 -0.003 0.000 1.877 54 A HA -0.165 4.155 4.320 0.000 0.000 0.216 54 A C 2.224 179.767 177.584 -0.068 0.000 1.186 54 A CA 1.782 53.823 52.037 0.007 0.000 0.620 54 A CB -0.562 18.484 19.000 0.077 0.000 0.822 54 A HN 0.484 nan 8.150 nan 0.000 0.443 55 L N -1.163 120.016 121.223 -0.075 0.000 2.012 55 L HA -0.267 4.074 4.340 0.000 0.000 0.210 55 L C 2.900 179.657 176.870 -0.189 0.000 1.073 55 L CA 1.911 56.694 54.840 -0.095 0.000 0.748 55 L CB -0.459 41.560 42.059 -0.067 0.000 0.891 55 L HN 0.476 nan 8.230 nan 0.000 0.431 56 Q N -0.098 119.520 119.800 -0.303 0.000 2.167 56 Q HA -0.121 4.219 4.340 0.000 0.000 0.202 56 Q C 2.159 177.914 176.000 -0.408 0.000 0.970 56 Q CA 1.679 57.161 55.803 -0.535 0.000 0.855 56 Q CB -0.172 27.875 28.738 -1.152 0.000 0.911 56 Q HN 0.439 nan 8.270 nan 0.000 0.438 57 A N 0.357 122.965 122.820 -0.353 0.000 1.933 57 A HA -0.177 4.143 4.320 0.000 0.000 0.218 57 A C 1.930 179.254 177.584 -0.434 0.000 1.175 57 A CA 1.648 53.415 52.037 -0.450 0.000 0.628 57 A CB -0.469 18.245 19.000 -0.476 0.000 0.814 57 A HN 0.343 nan 8.150 nan 0.000 0.444 58 E N -0.420 119.647 120.200 -0.222 0.000 2.158 58 E HA -0.115 4.235 4.350 0.000 0.000 0.191 58 E C 1.944 178.474 176.600 -0.117 0.000 0.982 58 E CA 1.017 57.360 56.400 -0.095 0.000 0.823 58 E CB -0.188 29.503 29.700 -0.014 0.000 0.766 58 E HN 0.745 nan 8.360 nan 0.000 0.468 59 K N 0.700 121.000 120.400 -0.166 0.000 2.097 59 K HA -0.050 4.270 4.320 0.000 0.000 0.205 59 K C 1.909 178.418 176.600 -0.151 0.000 1.050 59 K CA 0.788 56.982 56.287 -0.155 0.000 0.938 59 K CB 0.081 32.459 32.500 -0.203 0.000 0.718 59 K HN 0.066 nan 8.250 nan 0.000 0.442 60 L N 0.098 121.205 121.223 -0.193 0.000 2.554 60 L HA 0.060 4.400 4.340 0.000 0.000 0.225 60 L C 0.135 176.936 176.870 -0.116 0.000 1.104 60 L CA 0.017 54.762 54.840 -0.158 0.000 0.866 60 L CB -0.044 41.907 42.059 -0.181 0.000 1.047 60 L HN 0.262 nan 8.230 nan 0.000 0.468 61 D N 0.681 120.996 120.400 -0.142 0.000 2.689 61 D HA -0.287 4.353 4.640 0.000 0.000 0.237 61 D C -0.222 176.050 176.300 -0.047 0.000 1.148 61 D CA 0.824 54.786 54.000 -0.063 0.000 0.656 61 D CB -1.025 39.790 40.800 0.025 0.000 1.050 61 D HN 0.500 nan 8.370 nan 0.000 0.426 62 H N -0.224 118.589 119.070 -0.430 0.000 2.877 62 H HA 0.564 5.120 4.556 0.000 0.000 0.347 62 H C -1.080 173.900 175.328 -0.579 0.000 1.042 62 H CA -0.634 55.234 56.048 -0.300 0.000 1.276 62 H CB 0.844 30.485 29.762 -0.201 0.000 1.681 62 H HN 0.172 nan 8.280 nan 0.000 0.521 63 H N 4.519 123.279 119.070 -0.515 0.000 2.524 63 H HA 0.385 4.941 4.556 0.000 0.000 0.353 63 H C -2.319 172.697 175.328 -0.520 0.000 1.136 63 H CA -1.903 53.878 56.048 -0.445 0.000 1.193 63 H CB 1.465 31.057 29.762 -0.283 0.000 1.558 63 H HN 0.493 nan 8.280 nan 0.000 0.515 64 P HA 0.130 nan 4.420 nan 0.000 0.281 64 P C -0.831 176.260 177.300 -0.349 0.000 1.249 64 P CA -0.638 62.176 63.100 -0.476 0.000 0.810 64 P CB 1.420 32.636 31.700 -0.807 0.000 1.008 65 E N 2.064 122.236 120.200 -0.046 0.000 2.028 65 E HA 0.250 4.600 4.350 0.000 0.000 0.266 65 E C -0.749 176.070 176.600 0.365 0.000 0.962 65 E CA -0.447 56.039 56.400 0.143 0.000 0.784 65 E CB 0.314 30.119 29.700 0.175 0.000 1.114 65 E HN 0.417 nan 8.360 nan 0.000 0.414 66 W N 3.212 124.655 121.300 0.238 0.000 2.864 66 W HA 0.622 5.282 4.660 0.000 0.000 0.343 66 W C -1.652 175.067 176.519 0.334 0.000 1.109 66 W CA -2.346 55.180 57.345 0.301 0.000 1.192 66 W CB -0.150 29.459 29.460 0.248 0.000 1.426 66 W HN 0.255 nan 8.180 nan 0.000 0.529 67 F N 3.637 123.830 119.950 0.405 0.000 2.520 67 F HA 0.551 5.078 4.527 0.000 0.000 0.322 67 F C -0.689 175.160 175.800 0.083 0.000 1.103 67 F CA -0.622 57.499 58.000 0.201 0.000 0.926 67 F CB 1.410 40.533 39.000 0.205 0.000 1.154 67 F HN 0.555 nan 8.300 nan 0.000 0.453 68 N N 4.966 123.145 118.700 -0.869 0.000 2.287 68 N HA 0.556 5.296 4.740 0.000 0.000 0.289 68 N C -2.446 172.568 175.510 -0.827 0.000 1.066 68 N CA -0.428 52.222 53.050 -0.666 0.000 0.841 68 N CB 2.559 40.865 38.487 -0.302 0.000 1.599 68 N HN 0.659 nan 8.380 nan 0.000 0.476 69 V N 5.796 125.410 119.914 -0.500 0.000 2.577 69 V HA 0.345 4.465 4.120 0.000 0.000 0.294 69 V C -0.105 175.996 176.094 0.013 0.000 1.052 69 V CA -0.113 62.038 62.300 -0.248 0.000 0.891 69 V CB 0.111 31.837 31.823 -0.163 0.000 1.017 69 V HN 0.951 nan 8.190 nan 0.000 0.436 70 Y N 5.595 125.850 120.300 -0.075 0.000 2.798 70 Y HA -0.419 4.131 4.550 0.000 0.000 0.472 70 Y C 1.605 177.621 175.900 0.193 0.000 1.128 70 Y CA 2.821 60.944 58.100 0.037 0.000 2.775 70 Y CB -0.805 37.637 38.460 -0.029 0.000 1.152 70 Y HN 0.832 nan 8.280 nan 0.000 0.616 71 N N 2.094 120.660 118.700 -0.222 0.000 2.398 71 N HA 0.052 4.793 4.740 0.000 0.000 0.188 71 N C -0.622 174.907 175.510 0.032 0.000 1.122 71 N CA 0.769 53.712 53.050 -0.178 0.000 0.866 71 N CB -0.062 38.336 38.487 -0.148 0.000 0.970 71 N HN 0.565 nan 8.380 nan 0.000 0.462 72 K N 0.626 121.008 120.400 -0.030 0.000 2.159 72 K HA 0.526 4.846 4.320 0.000 0.000 0.266 72 K C -1.031 175.615 176.600 0.076 0.000 0.975 72 K CA -0.739 55.522 56.287 -0.043 0.000 0.865 72 K CB 2.810 35.170 32.500 -0.233 0.000 1.087 72 K HN -0.190 nan 8.250 nan 0.000 0.446 73 V N 3.617 123.731 119.914 0.333 0.000 2.524 73 V HA 0.181 4.301 4.120 0.000 0.000 0.297 73 V C -1.166 175.353 176.094 0.708 0.000 1.035 73 V CA -1.024 61.520 62.300 0.406 0.000 0.867 73 V CB 1.210 33.338 31.823 0.509 0.000 1.004 73 V HN 0.711 nan 8.190 nan 0.000 0.426 74 H N 4.784 124.141 119.070 0.479 0.000 2.504 74 H HA 0.668 5.224 4.556 0.000 0.000 0.322 74 H C -0.420 175.184 175.328 0.459 0.000 1.055 74 H CA -0.930 55.358 56.048 0.400 0.000 1.231 74 H CB 1.541 31.648 29.762 0.575 0.000 1.417 74 H HN 0.525 nan 8.280 nan 0.000 0.472 75 I N 2.647 123.438 120.570 0.369 0.000 2.406 75 I HA 0.261 4.431 4.170 0.000 0.000 0.290 75 I C -0.055 176.338 176.117 0.459 0.000 0.999 75 I CA -0.454 61.140 61.300 0.490 0.000 1.124 75 I CB 1.901 40.269 38.000 0.615 0.000 1.289 75 I HN 0.387 nan 8.210 nan 0.000 0.441 76 T N 7.093 121.967 114.554 0.533 0.000 2.807 76 T HA 0.648 4.998 4.350 0.000 0.000 0.279 76 T C -0.399 174.515 174.700 0.358 0.000 0.993 76 T CA -0.487 61.930 62.100 0.529 0.000 0.970 76 T CB 1.353 70.501 68.868 0.467 0.000 0.950 76 T HN 0.279 nan 8.240 nan 0.000 0.441 77 L N 2.365 123.792 121.223 0.340 0.000 2.362 77 L HA 0.838 5.178 4.340 0.000 0.000 0.275 77 L C -0.054 176.925 176.870 0.182 0.000 0.998 77 L CA -0.622 54.338 54.840 0.201 0.000 0.820 77 L CB 2.027 44.162 42.059 0.127 0.000 1.270 77 L HN 0.640 nan 8.230 nan 0.000 0.415 78 S N 0.593 116.394 115.700 0.169 0.000 2.578 78 S HA 0.514 4.984 4.470 0.000 0.000 0.272 78 S C -1.226 173.504 174.600 0.218 0.000 1.145 78 S CA -0.445 57.855 58.200 0.166 0.000 0.835 78 S CB 2.099 65.383 63.200 0.141 0.000 1.104 78 S HN 0.517 nan 8.310 nan 0.000 0.458 79 T N 2.594 117.265 114.554 0.195 0.000 2.770 79 T HA 0.270 4.620 4.350 0.000 0.000 0.297 79 T C 0.788 175.570 174.700 0.136 0.000 0.997 79 T CA -0.206 62.024 62.100 0.216 0.000 0.949 79 T CB 0.651 69.578 68.868 0.098 0.000 0.941 79 T HN 0.781 nan 8.240 nan 0.000 0.457 80 H N 1.718 120.841 119.070 0.088 0.000 2.495 80 H HA 0.114 4.670 4.556 0.000 0.000 0.287 80 H C 1.905 177.261 175.328 0.046 0.000 1.033 80 H CA 1.468 57.550 56.048 0.057 0.000 1.307 80 H CB 0.090 29.880 29.762 0.046 0.000 1.401 80 H HN 0.578 nan 8.280 nan 0.000 0.555 81 E N 1.215 121.081 120.200 -0.557 0.000 2.153 81 E HA -0.125 4.225 4.350 0.000 0.000 0.194 81 E C 2.040 178.534 176.600 -0.177 0.000 0.988 81 E CA 1.314 57.450 56.400 -0.441 0.000 0.811 81 E CB -0.992 28.538 29.700 -0.283 0.000 0.746 81 E HN 0.889 nan 8.360 nan 0.000 0.466 82 C N -2.984 116.258 119.300 -0.097 0.000 3.115 82 C HA 0.851 5.311 4.460 0.000 0.000 0.277 82 C C 1.514 176.500 174.990 -0.008 0.000 1.460 82 C CA -0.474 58.518 59.018 -0.044 0.000 1.789 82 C CB -0.843 26.873 27.740 -0.039 0.000 2.674 82 C HN 1.483 nan 8.230 nan 0.000 0.582 83 A N 0.004 122.831 122.820 0.012 0.000 2.415 83 A HA 0.321 4.641 4.320 0.000 0.000 0.292 83 A C 0.959 178.569 177.584 0.045 0.000 1.452 83 A CA 1.629 53.695 52.037 0.047 0.000 0.750 83 A CB -1.555 17.470 19.000 0.042 0.000 1.099 83 A HN 2.606 nan 8.150 nan 0.000 0.391 84 G N -1.807 107.024 108.800 0.051 0.000 2.323 84 G HA2 0.504 4.464 3.960 0.000 0.000 0.291 84 G HA3 0.504 4.464 3.960 0.000 0.000 0.291 84 G C -0.759 174.168 174.900 0.045 0.000 1.278 84 G CA -0.558 44.570 45.100 0.047 0.000 0.860 84 G HN 0.927 nan 8.290 nan 0.000 0.504 85 L N 1.491 122.734 121.223 0.034 0.000 2.380 85 L HA 0.564 4.904 4.340 0.000 0.000 0.273 85 L C 0.970 177.830 176.870 -0.015 0.000 1.138 85 L CA -0.070 54.782 54.840 0.019 0.000 0.832 85 L CB 1.279 43.349 42.059 0.019 0.000 1.124 85 L HN 0.841 nan 8.230 nan 0.000 0.454 86 S N 0.382 116.053 115.700 -0.049 0.000 2.732 86 S HA 0.518 4.988 4.470 0.000 0.000 0.293 86 S C 0.674 175.200 174.600 -0.122 0.000 1.159 86 S CA -0.082 58.067 58.200 -0.085 0.000 0.847 86 S CB 1.576 64.711 63.200 -0.108 0.000 1.169 86 S HN 0.584 nan 8.310 nan 0.000 0.501 87 E N 0.565 120.689 120.200 -0.125 0.000 2.209 87 E HA -0.115 4.236 4.350 0.000 0.000 0.196 87 E C 1.899 178.385 176.600 -0.191 0.000 0.993 87 E CA 1.641 57.962 56.400 -0.130 0.000 0.819 87 E CB -0.871 28.765 29.700 -0.106 0.000 0.745 87 E HN 0.708 nan 8.360 nan 0.000 0.477 88 R N 0.293 120.618 120.500 -0.292 0.000 2.081 88 R HA -0.090 4.250 4.340 0.000 0.000 0.235 88 R C 2.082 178.107 176.300 -0.458 0.000 1.131 88 R CA 1.524 57.327 56.100 -0.495 0.000 0.960 88 R CB -0.127 29.627 30.300 -0.911 0.000 0.856 88 R HN 0.461 nan 8.270 nan 0.000 0.436 89 D N 0.592 120.801 120.400 -0.319 0.000 2.117 89 D HA -0.109 4.531 4.640 0.000 0.000 0.198 89 D C 1.978 178.177 176.300 -0.169 0.000 0.982 89 D CA 0.920 54.856 54.000 -0.107 0.000 0.828 89 D CB 0.021 40.807 40.800 -0.023 0.000 0.967 89 D HN 0.102 nan 8.370 nan 0.000 0.464 90 I N 1.819 122.288 120.570 -0.168 0.000 2.179 90 I HA -0.212 3.959 4.170 0.000 0.000 0.242 90 I C 1.980 178.006 176.117 -0.151 0.000 1.088 90 I CA 0.998 62.196 61.300 -0.170 0.000 1.357 90 I CB -1.097 36.831 38.000 -0.120 0.000 1.051 90 I HN -0.033 nan 8.210 nan 0.000 0.409 91 N N 0.973 119.596 118.700 -0.128 0.000 2.084 91 N HA -0.176 4.564 4.740 0.000 0.000 0.190 91 N C 1.863 177.344 175.510 -0.049 0.000 1.030 91 N CA 1.033 54.032 53.050 -0.086 0.000 0.849 91 N CB -0.605 37.819 38.487 -0.105 0.000 1.012 91 N HN 0.211 nan 8.380 nan 0.000 0.423 92 L N 1.026 122.208 121.223 -0.069 0.000 2.093 92 L HA 0.053 4.393 4.340 0.000 0.000 0.208 92 L C 2.029 178.885 176.870 -0.022 0.000 1.085 92 L CA 1.394 56.223 54.840 -0.018 0.000 0.755 92 L CB -1.003 41.062 42.059 0.011 0.000 0.904 92 L HN 0.130 nan 8.230 nan 0.000 0.435 93 A N -1.510 121.188 122.820 -0.203 0.000 1.902 93 A HA -0.178 4.142 4.320 0.000 0.000 0.217 93 A C 2.379 179.874 177.584 -0.147 0.000 1.181 93 A CA 1.952 53.725 52.037 -0.440 0.000 0.623 93 A CB -0.885 17.508 19.000 -1.011 0.000 0.818 93 A HN 0.516 nan 8.150 nan 0.000 0.443 94 S N -1.303 114.345 115.700 -0.087 0.000 2.402 94 S HA -0.086 4.384 4.470 0.000 0.000 0.229 94 S C 1.618 176.265 174.600 0.078 0.000 1.021 94 S CA 1.288 59.494 58.200 0.010 0.000 0.974 94 S CB -0.449 62.751 63.200 0.000 0.000 0.800 94 S HN 0.618 nan 8.310 nan 0.000 0.484 95 F N 2.213 122.150 119.950 -0.021 0.000 2.146 95 F HA 0.016 4.543 4.527 0.000 0.000 0.298 95 F C 1.813 177.638 175.800 0.041 0.000 1.096 95 F CA 0.968 58.964 58.000 -0.007 0.000 1.275 95 F CB -0.349 38.620 39.000 -0.051 0.000 1.008 95 F HN 0.088 nan 8.300 nan 0.000 0.480 96 I N 0.214 120.865 120.570 0.134 0.000 2.208 96 I HA -0.284 3.886 4.170 0.000 0.000 0.245 96 I C 2.333 178.571 176.117 0.201 0.000 1.097 96 I CA 1.259 62.644 61.300 0.141 0.000 1.363 96 I CB -0.507 37.685 38.000 0.320 0.000 1.051 96 I HN 0.131 nan 8.210 nan 0.000 0.413 97 E N 0.700 121.061 120.200 0.268 0.000 2.077 97 E HA -0.247 4.103 4.350 0.000 0.000 0.193 97 E C 2.174 178.839 176.600 0.108 0.000 0.989 97 E CA 1.304 57.876 56.400 0.287 0.000 0.800 97 E CB -0.322 29.542 29.700 0.273 0.000 0.746 97 E HN 0.619 nan 8.360 nan 0.000 0.452 98 Q N 0.219 119.992 119.800 -0.046 0.000 2.096 98 Q HA -0.118 4.222 4.340 0.000 0.000 0.204 98 Q C 2.403 178.320 176.000 -0.137 0.000 0.982 98 Q CA 1.550 57.275 55.803 -0.129 0.000 0.850 98 Q CB -0.188 28.387 28.738 -0.272 0.000 0.901 98 Q HN 0.123 nan 8.270 nan 0.000 0.422 99 V N 1.182 120.964 119.914 -0.220 0.000 2.295 99 V HA -0.282 3.839 4.120 0.000 0.000 0.246 99 V C 2.341 178.523 176.094 0.146 0.000 1.049 99 V CA 1.853 64.106 62.300 -0.077 0.000 1.024 99 V CB -1.111 30.658 31.823 -0.090 0.000 0.648 99 V HN 0.412 nan 8.190 nan 0.000 0.447 100 A N -0.195 122.770 122.820 0.241 0.000 1.902 100 A HA -0.162 4.158 4.320 0.000 0.000 0.217 100 A C 2.400 180.058 177.584 0.122 0.000 1.181 100 A CA 2.134 54.294 52.037 0.206 0.000 0.623 100 A CB -0.715 18.437 19.000 0.254 0.000 0.818 100 A HN 0.336 nan 8.150 nan 0.000 0.443 101 V N 0.908 120.880 119.914 0.096 0.000 2.343 101 V HA -0.229 3.891 4.120 0.000 0.000 0.247 101 V C 2.962 179.080 176.094 0.040 0.000 1.051 101 V CA 2.355 64.688 62.300 0.055 0.000 1.036 101 V CB -0.861 30.988 31.823 0.043 0.000 0.654 101 V HN 0.821 nan 8.190 nan 0.000 0.451 102 S N -1.215 114.505 115.700 0.032 0.000 2.447 102 S HA 0.018 4.488 4.470 0.000 0.000 0.233 102 S C 0.972 175.597 174.600 0.041 0.000 1.006 102 S CA 0.696 58.910 58.200 0.023 0.000 0.957 102 S CB -0.280 62.920 63.200 0.000 0.000 0.773 102 S HN 0.480 nan 8.310 nan 0.000 0.507 103 M N 0.000 119.644 119.600 0.073 0.000 2.572 103 M HA 0.000 4.480 4.480 0.000 0.000 0.227 103 M CA 0.000 55.355 55.300 0.092 0.000 0.988 103 M CB 0.000 32.695 32.600 0.158 0.000 1.302 103 M HN 0.000 nan 8.290 nan 0.000 0.411