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 3diw_1_A DATA FIRST_RESID 8 DATA SEQUENCE PVTAVVQRVE IHKLRQGENL ILGFSIGGGI DQDPSQNPFS EDKTDKGIYV DATA SEQUENCE TRVSEGGPAE IAGLQIGDKI MQVNGWDMTM VTHDQARKRL TKRSEEVVRL DATA SEQUENCE LVTRQSLQ 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 8 P HA 0.000 nan 4.420 nan 0.000 0.216 8 P C 0.000 177.308 177.300 0.014 0.000 1.155 8 P CA 0.000 63.107 63.100 0.012 0.000 0.800 8 P CB 0.000 31.706 31.700 0.009 0.000 0.726 9 V N -1.233 118.691 119.914 0.015 0.000 2.370 9 V HA 0.847 3.890 4.120 -1.796 0.000 0.283 9 V C -0.046 176.056 176.094 0.014 0.000 1.023 9 V CA -0.412 61.898 62.300 0.017 0.000 0.857 9 V CB 1.158 32.995 31.823 0.024 0.000 0.985 9 V HN 0.720 nan 8.190 nan 0.000 0.443 10 T N 5.156 119.716 114.554 0.011 0.000 2.809 10 T HA 0.726 3.999 4.350 -1.796 0.000 0.296 10 T C 0.238 174.941 174.700 0.006 0.000 1.015 10 T CA 0.050 62.154 62.100 0.007 0.000 0.954 10 T CB 1.207 70.078 68.868 0.005 0.000 0.950 10 T HN 1.243 nan 8.240 nan 0.000 0.450 11 A N 3.330 126.151 122.820 0.002 0.000 2.331 11 A HA 0.646 3.888 4.320 -1.796 0.000 0.283 11 A C 0.151 177.730 177.584 -0.009 0.000 1.142 11 A CA -0.520 51.515 52.037 -0.003 0.000 0.812 11 A CB 0.421 19.416 19.000 -0.008 0.000 1.074 11 A HN 0.672 nan 8.150 nan 0.000 0.497 12 V N 4.101 124.008 119.914 -0.012 0.000 2.385 12 V HA 0.373 3.416 4.120 -1.796 0.000 0.269 12 V C 0.321 176.400 176.094 -0.025 0.000 1.043 12 V CA -0.203 62.088 62.300 -0.015 0.000 0.906 12 V CB 0.779 32.594 31.823 -0.013 0.000 0.995 12 V HN 0.823 nan 8.190 nan 0.000 0.467 13 V N 3.972 123.871 119.914 -0.026 0.000 2.630 13 V HA 0.863 3.905 4.120 -1.796 0.000 0.305 13 V C -0.500 175.575 176.094 -0.032 0.000 1.046 13 V CA -0.528 61.752 62.300 -0.034 0.000 0.934 13 V CB 1.570 33.375 31.823 -0.031 0.000 1.003 13 V HN 0.991 nan 8.190 nan 0.000 0.451 14 Q N 2.870 122.646 119.800 -0.040 0.000 2.501 14 Q HA 0.674 3.937 4.340 -1.796 0.000 0.288 14 Q C -1.346 174.629 176.000 -0.042 0.000 1.051 14 Q CA -1.246 54.535 55.803 -0.036 0.000 0.788 14 Q CB 2.565 31.281 28.738 -0.037 0.000 1.469 14 Q HN 0.780 nan 8.270 nan 0.000 0.416 15 R N 0.277 120.756 120.500 -0.034 0.000 2.598 15 R HA 0.741 4.004 4.340 -1.796 0.000 0.279 15 R C -0.944 175.333 176.300 -0.038 0.000 0.984 15 R CA -0.902 55.178 56.100 -0.033 0.000 0.999 15 R CB 1.874 32.162 30.300 -0.020 0.000 1.114 15 R HN 0.410 nan 8.270 nan 0.000 0.493 16 V N 1.926 121.813 119.914 -0.045 0.000 2.567 16 V HA 0.195 3.238 4.120 -1.796 0.000 0.298 16 V C -0.680 175.396 176.094 -0.031 0.000 1.047 16 V CA -0.790 61.481 62.300 -0.048 0.000 0.880 16 V CB 1.849 33.615 31.823 -0.095 0.000 1.009 16 V HN 0.749 nan 8.190 nan 0.000 0.429 17 E N 5.096 125.299 120.200 0.005 0.000 2.133 17 E HA 0.588 3.861 4.350 -1.796 0.000 0.274 17 E C -1.052 175.592 176.600 0.074 0.000 0.930 17 E CA -0.459 55.953 56.400 0.021 0.000 0.770 17 E CB 2.322 32.052 29.700 0.049 0.000 1.104 17 E HN 0.556 nan 8.360 nan 0.000 0.403 18 I N 2.720 123.312 120.570 0.036 0.000 2.412 18 I HA 0.227 3.319 4.170 -1.796 0.000 0.296 18 I C -0.486 175.664 176.117 0.056 0.000 0.987 18 I CA -0.882 60.477 61.300 0.098 0.000 1.180 18 I CB 0.997 39.049 38.000 0.087 0.000 1.340 18 I HN 0.426 nan 8.210 nan 0.000 0.455 19 H N 5.331 124.415 119.070 0.025 0.000 2.641 19 H HA 0.309 3.787 4.556 -1.797 0.000 0.295 19 H C -0.498 174.846 175.328 0.026 0.000 1.070 19 H CA -0.650 55.410 56.048 0.021 0.000 1.257 19 H CB 0.582 30.352 29.762 0.014 0.000 1.393 19 H HN 0.349 nan 8.280 nan 0.000 0.464 20 K N 2.199 122.648 120.400 0.082 0.000 2.494 20 K HA 0.059 3.301 4.320 -1.796 0.000 0.273 20 K C -0.073 176.564 176.600 0.063 0.000 0.970 20 K CA -0.038 56.285 56.287 0.061 0.000 0.963 20 K CB 1.021 33.535 32.500 0.022 0.000 0.913 20 K HN 0.423 nan 8.250 nan 0.000 0.502 21 L N 3.036 124.286 121.223 0.045 0.000 2.272 21 L HA 0.253 3.516 4.340 -1.796 0.000 0.289 21 L C -0.479 176.403 176.870 0.020 0.000 1.032 21 L CA -0.575 54.286 54.840 0.035 0.000 0.810 21 L CB 0.638 42.715 42.059 0.030 0.000 1.205 21 L HN 0.522 nan 8.230 nan 0.000 0.422 22 R N 4.756 125.267 120.500 0.018 0.000 2.233 22 R HA 0.256 3.518 4.340 -1.796 0.000 0.334 22 R C -0.903 175.401 176.300 0.007 0.000 1.037 22 R CA -0.601 55.505 56.100 0.009 0.000 0.920 22 R CB 0.936 31.241 30.300 0.009 0.000 1.137 22 R HN 0.540 nan 8.270 nan 0.000 0.492 23 Q N 2.270 122.072 119.800 0.003 0.000 2.655 23 Q HA 0.198 3.461 4.340 -1.796 0.000 0.228 23 Q C 0.898 176.897 176.000 -0.001 0.000 1.186 23 Q CA 0.107 55.911 55.803 0.002 0.000 1.004 23 Q CB 1.486 30.225 28.738 0.001 0.000 1.242 23 Q HN 0.953 nan 8.270 nan 0.000 0.558 24 G N 3.300 112.100 108.800 -0.000 0.000 2.595 24 G HA2 -0.383 2.499 3.960 -1.796 0.000 0.297 24 G HA3 -0.383 2.499 3.960 -1.796 0.000 0.297 24 G C 0.413 175.311 174.900 -0.004 0.000 1.181 24 G CA 0.459 45.558 45.100 -0.002 0.000 0.963 24 G HN 0.636 nan 8.290 nan 0.000 0.541 25 E N 0.821 121.018 120.200 -0.006 0.000 2.437 25 E HA 0.329 3.601 4.350 -1.796 0.000 0.195 25 E C 0.325 176.918 176.600 -0.011 0.000 1.029 25 E CA -0.085 56.310 56.400 -0.009 0.000 0.948 25 E CB 0.176 29.871 29.700 -0.009 0.000 1.082 25 E HN 0.275 nan 8.360 nan 0.000 0.456 26 N N 1.226 119.920 118.700 -0.010 0.000 2.626 26 N HA 0.229 3.891 4.740 -1.796 0.000 0.242 26 N C -1.667 173.836 175.510 -0.013 0.000 1.005 26 N CA -0.565 52.477 53.050 -0.013 0.000 0.905 26 N CB 0.884 39.364 38.487 -0.010 0.000 1.128 26 N HN 0.050 nan 8.380 nan 0.000 0.512 27 L N 3.960 125.172 121.223 -0.019 0.000 2.305 27 L HA 0.533 3.795 4.340 -1.796 0.000 0.281 27 L C -0.054 176.801 176.870 -0.026 0.000 1.085 27 L CA -0.029 54.799 54.840 -0.019 0.000 0.813 27 L CB 0.791 42.835 42.059 -0.024 0.000 1.157 27 L HN 0.439 nan 8.230 nan 0.000 0.436 28 I N 3.949 124.511 120.570 -0.014 0.000 2.545 28 I HA 0.271 3.363 4.170 -1.796 0.000 0.292 28 I C 0.439 176.558 176.117 0.003 0.000 1.040 28 I CA -0.431 60.858 61.300 -0.018 0.000 1.068 28 I CB 2.115 40.112 38.000 -0.006 0.000 1.251 28 I HN 0.541 nan 8.210 nan 0.000 0.424 29 L N 3.588 124.801 121.223 -0.017 0.000 2.537 29 L HA 0.341 3.604 4.340 -1.796 0.000 0.224 29 L C 1.262 178.226 176.870 0.157 0.000 1.065 29 L CA 0.424 55.306 54.840 0.070 0.000 0.860 29 L CB 0.169 42.231 42.059 0.005 0.000 1.086 29 L HN 1.030 nan 8.230 nan 0.000 0.482 30 G N 1.469 110.306 108.800 0.061 0.000 2.248 30 G HA2 -0.291 2.592 3.960 -1.796 0.000 0.263 30 G HA3 -0.291 2.592 3.960 -1.796 0.000 0.263 30 G C -0.211 174.828 174.900 0.231 0.000 1.082 30 G CA 0.319 45.484 45.100 0.110 0.000 0.863 30 G HN 0.364 nan 8.290 nan 0.000 0.495 31 F N -1.798 118.157 119.950 0.008 0.000 2.719 31 F HA 0.800 4.249 4.527 -1.797 0.000 0.309 31 F C -0.493 175.319 175.800 0.020 0.000 1.138 31 F CA -1.080 56.927 58.000 0.011 0.000 0.943 31 F CB 0.724 39.725 39.000 0.001 0.000 1.304 31 F HN 0.176 nan 8.300 nan 0.000 0.445 32 S N 2.536 118.356 115.700 0.200 0.000 2.537 32 S HA 0.838 4.230 4.470 -1.796 0.000 0.301 32 S C -0.558 174.185 174.600 0.237 0.000 1.092 32 S CA -0.713 57.546 58.200 0.099 0.000 1.048 32 S CB 1.528 64.798 63.200 0.117 0.000 1.053 32 S HN 0.811 nan 8.310 nan 0.000 0.501 33 I N -0.735 119.932 120.570 0.162 0.000 2.569 33 I HA 0.990 4.083 4.170 -1.796 0.000 0.296 33 I C 0.019 176.328 176.117 0.321 0.000 1.028 33 I CA -0.882 60.559 61.300 0.235 0.000 1.082 33 I CB 1.854 39.934 38.000 0.133 0.000 1.264 33 I HN 0.674 nan 8.210 nan 0.000 0.429 34 G N 2.183 111.197 108.800 0.357 0.000 2.605 34 G HA2 0.785 3.667 3.960 -1.796 0.000 0.296 34 G HA3 0.785 3.667 3.960 -1.796 0.000 0.296 34 G C -0.369 174.753 174.900 0.370 0.000 1.304 34 G CA -0.592 44.729 45.100 0.368 0.000 0.941 34 G HN 1.437 nan 8.290 nan 0.000 0.475 35 G N -1.428 107.553 108.800 0.302 0.000 2.582 35 G HA2 0.598 3.480 3.960 -1.796 0.000 0.222 35 G HA3 0.598 3.480 3.960 -1.796 0.000 0.222 35 G C 0.301 175.391 174.900 0.317 0.000 1.311 35 G CA 0.586 45.846 45.100 0.267 0.000 0.915 35 G HN 2.895 nan 8.290 nan 0.000 0.528 36 G N -2.258 106.671 108.800 0.214 0.000 2.402 36 G HA2 0.444 3.327 3.960 -1.796 0.000 0.666 36 G HA3 0.444 3.327 3.960 -1.796 0.000 0.666 36 G C 0.835 175.808 174.900 0.122 0.000 1.402 36 G CA 0.303 45.506 45.100 0.172 0.000 0.920 36 G HN 2.306 nan 8.290 nan 0.000 0.651 37 I N -1.473 119.155 120.570 0.096 0.000 2.530 37 I HA -0.040 3.052 4.170 -1.796 0.000 0.257 37 I C 1.772 177.925 176.117 0.060 0.000 1.179 37 I CA 2.062 63.406 61.300 0.073 0.000 1.440 37 I CB -0.213 37.824 38.000 0.061 0.000 1.087 37 I HN 0.496 nan 8.210 nan 0.000 0.440 38 D N 0.637 121.077 120.400 0.066 0.000 2.349 38 D HA -0.035 3.527 4.640 -1.796 0.000 0.224 38 D C 0.546 176.866 176.300 0.033 0.000 1.029 38 D CA 0.143 54.172 54.000 0.048 0.000 0.879 38 D CB -0.058 40.772 40.800 0.051 0.000 0.906 38 D HN 0.599 nan 8.370 nan 0.000 0.528 39 Q N 0.395 120.218 119.800 0.039 0.000 2.257 39 Q HA 0.230 3.493 4.340 -1.796 0.000 0.262 39 Q C -0.814 175.194 176.000 0.014 0.000 0.997 39 Q CA -0.949 54.862 55.803 0.013 0.000 0.873 39 Q CB 1.798 30.538 28.738 0.004 0.000 1.312 39 Q HN -0.054 nan 8.270 nan 0.000 0.450 40 D N 2.699 123.097 120.400 -0.003 0.000 2.358 40 D HA 0.028 3.591 4.640 -1.796 0.000 0.258 40 D C -1.478 174.816 176.300 -0.009 0.000 1.223 40 D CA -1.674 52.322 54.000 -0.006 0.000 0.886 40 D CB 1.049 41.839 40.800 -0.016 0.000 1.120 40 D HN 0.271 nan 8.370 nan 0.000 0.482 41 P HA -0.105 nan 4.420 nan 0.000 0.225 41 P C 1.135 178.414 177.300 -0.035 0.000 1.156 41 P CA 0.445 63.540 63.100 -0.010 0.000 0.787 41 P CB 0.116 31.823 31.700 0.012 0.000 0.802 42 S N -0.119 115.562 115.700 -0.031 0.000 2.440 42 S HA -0.202 3.190 4.470 -1.796 0.000 0.238 42 S C 2.065 176.629 174.600 -0.060 0.000 1.010 42 S CA 0.871 59.048 58.200 -0.039 0.000 0.972 42 S CB -1.074 62.108 63.200 -0.029 0.000 0.774 42 S HN 0.227 nan 8.310 nan 0.000 0.501 43 Q N 1.151 120.911 119.800 -0.066 0.000 2.403 43 Q HA 0.163 3.426 4.340 -1.796 0.000 0.203 43 Q C 0.095 176.017 176.000 -0.130 0.000 0.932 43 Q CA -0.294 55.457 55.803 -0.086 0.000 0.945 43 Q CB 0.022 28.718 28.738 -0.070 0.000 1.045 43 Q HN 0.510 nan 8.270 nan 0.000 0.511 44 N N 1.932 120.546 118.700 -0.143 0.000 2.440 44 N HA -0.018 3.645 4.740 -1.796 0.000 0.265 44 N C -1.957 173.375 175.510 -0.298 0.000 1.239 44 N CA -0.866 52.050 53.050 -0.223 0.000 0.909 44 N CB 1.265 39.598 38.487 -0.256 0.000 1.066 44 N HN 0.152 nan 8.380 nan 0.000 0.474 45 P HA 0.082 nan 4.420 nan 0.000 0.253 45 P C -0.074 176.794 177.300 -0.720 0.000 1.260 45 P CA 0.440 63.172 63.100 -0.612 0.000 0.800 45 P CB 0.066 31.308 31.700 -0.762 0.000 1.162 46 F N -0.551 119.300 119.950 -0.165 0.000 2.577 46 F HA 0.098 3.543 4.527 -1.804 0.000 0.282 46 F C 1.416 177.129 175.800 -0.146 0.000 0.957 46 F CA -0.021 57.905 58.000 -0.123 0.000 1.168 46 F CB -1.203 37.749 39.000 -0.080 0.000 0.958 46 F HN -0.246 nan 8.300 nan 0.000 0.702 47 S N 2.250 117.852 115.700 -0.163 0.000 2.593 47 S HA -0.106 3.286 4.470 -1.796 0.000 0.303 47 S C 0.881 175.488 174.600 0.013 0.000 1.267 47 S CA 0.286 58.413 58.200 -0.121 0.000 1.047 47 S CB 0.627 63.691 63.200 -0.227 0.000 0.777 47 S HN 0.448 nan 8.310 nan 0.000 0.498 48 E N 1.499 121.746 120.200 0.079 0.000 2.021 48 E HA 0.015 3.288 4.350 -1.796 0.000 0.189 48 E C 0.343 176.968 176.600 0.041 0.000 0.980 48 E CA 0.796 57.236 56.400 0.067 0.000 0.803 48 E CB -0.079 29.674 29.700 0.088 0.000 0.766 48 E HN 0.748 nan 8.360 nan 0.000 0.449 49 D N 0.447 120.877 120.400 0.050 0.000 2.317 49 D HA 0.065 3.627 4.640 -1.796 0.000 0.234 49 D C -0.016 176.295 176.300 0.019 0.000 1.112 49 D CA -0.322 53.699 54.000 0.036 0.000 0.840 49 D CB 0.779 41.608 40.800 0.049 0.000 1.078 49 D HN -0.132 nan 8.370 nan 0.000 0.486 50 K N 2.057 122.458 120.400 0.001 0.000 2.611 50 K HA -0.013 3.230 4.320 -1.796 0.000 0.193 50 K C 1.294 177.892 176.600 -0.004 0.000 1.026 50 K CA 0.293 56.570 56.287 -0.016 0.000 1.063 50 K CB -0.307 32.178 32.500 -0.024 0.000 0.839 50 K HN 0.496 nan 8.250 nan 0.000 0.505 51 T N -3.226 111.337 114.554 0.015 0.000 3.044 51 T HA 0.038 3.311 4.350 -1.796 0.000 0.260 51 T C 0.317 175.042 174.700 0.042 0.000 1.019 51 T CA -0.524 61.589 62.100 0.023 0.000 0.921 51 T CB 0.209 69.091 68.868 0.023 0.000 1.053 51 T HN -0.115 nan 8.240 nan 0.000 0.533 52 D N 2.526 122.960 120.400 0.057 0.000 2.358 52 D HA 0.099 3.662 4.640 -1.796 0.000 0.258 52 D C 0.620 176.992 176.300 0.119 0.000 1.223 52 D CA 0.000 54.065 54.000 0.108 0.000 0.886 52 D CB 0.978 41.877 40.800 0.166 0.000 1.120 52 D HN 0.303 nan 8.370 nan 0.000 0.482 53 K N 2.777 123.252 120.400 0.125 0.000 2.437 53 K HA 0.228 3.470 4.320 -1.796 0.000 0.205 53 K C 1.021 177.725 176.600 0.174 0.000 1.026 53 K CA -0.561 55.802 56.287 0.126 0.000 1.153 53 K CB 0.731 33.285 32.500 0.089 0.000 0.863 53 K HN 0.339 nan 8.250 nan 0.000 0.502 54 G N 1.510 110.455 108.800 0.241 0.000 2.684 54 G HA2 0.205 3.088 3.960 -1.796 0.000 0.255 54 G HA3 0.205 3.088 3.960 -1.796 0.000 0.255 54 G C 0.012 175.088 174.900 0.293 0.000 1.219 54 G CA -0.568 44.663 45.100 0.218 0.000 0.901 54 G HN 0.072 nan 8.290 nan 0.000 0.548 55 I N 0.585 121.243 120.570 0.147 0.000 2.325 55 I HA 0.260 3.353 4.170 -1.796 0.000 0.291 55 I C -0.708 175.460 176.117 0.085 0.000 1.019 55 I CA -0.514 60.884 61.300 0.163 0.000 1.302 55 I CB 0.236 38.281 38.000 0.076 0.000 1.401 55 I HN 0.305 nan 8.210 nan 0.000 0.485 56 Y N 4.395 124.772 120.300 0.128 0.000 2.429 56 Y HA 0.401 4.966 4.550 0.025 0.000 0.342 56 Y C 0.297 176.261 175.900 0.107 0.000 1.004 56 Y CA -0.970 57.192 58.100 0.104 0.000 1.075 56 Y CB 2.148 40.727 38.460 0.198 0.000 1.214 56 Y HN 0.175 nan 8.280 nan 0.000 0.455 57 V N 2.675 122.652 119.914 0.104 0.000 2.427 57 V HA 0.027 3.070 4.120 -1.796 0.000 0.268 57 V C 0.768 176.889 176.094 0.044 0.000 1.046 57 V CA 0.517 62.870 62.300 0.088 0.000 0.970 57 V CB 0.728 32.497 31.823 -0.089 0.000 1.001 57 V HN 1.072 nan 8.190 nan 0.000 0.476 58 T N 2.710 117.394 114.554 0.217 0.000 3.037 58 T HA 0.293 3.566 4.350 -1.796 0.000 0.252 58 T C 0.681 175.514 174.700 0.222 0.000 1.073 58 T CA -0.007 62.282 62.100 0.316 0.000 1.091 58 T CB 0.338 69.432 68.868 0.376 0.000 0.935 58 T HN 0.541 nan 8.240 nan 0.000 0.488 59 R N -0.187 120.419 120.500 0.176 0.000 2.643 59 R HA 0.699 3.962 4.340 -1.796 0.000 0.269 59 R C -2.129 174.261 176.300 0.151 0.000 1.037 59 R CA -0.756 55.429 56.100 0.142 0.000 0.894 59 R CB 2.818 33.197 30.300 0.130 0.000 1.238 59 R HN 0.030 nan 8.270 nan 0.000 0.459 60 V N 1.626 121.603 119.914 0.106 0.000 2.483 60 V HA 0.314 3.356 4.120 -1.796 0.000 0.297 60 V C -0.366 175.778 176.094 0.083 0.000 1.027 60 V CA -0.824 61.540 62.300 0.106 0.000 0.855 60 V CB 2.010 33.859 31.823 0.044 0.000 0.995 60 V HN 0.806 nan 8.190 nan 0.000 0.424 61 S N 3.612 119.368 115.700 0.093 0.000 2.510 61 S HA 0.146 3.539 4.470 -1.796 0.000 0.279 61 S C 0.189 174.818 174.600 0.049 0.000 1.284 61 S CA -0.169 58.070 58.200 0.064 0.000 1.059 61 S CB 0.505 63.741 63.200 0.061 0.000 0.901 61 S HN 0.827 nan 8.310 nan 0.000 0.491 62 E N 1.627 121.849 120.200 0.037 0.000 2.415 62 E HA 0.223 3.496 4.350 -1.796 0.000 0.263 62 E C 1.211 177.826 176.600 0.025 0.000 0.995 62 E CA 0.638 57.055 56.400 0.028 0.000 0.915 62 E CB 0.051 29.765 29.700 0.023 0.000 0.951 62 E HN 0.957 nan 8.360 nan 0.000 0.449 63 G N 2.923 111.736 108.800 0.021 0.000 2.189 63 G HA2 -0.268 2.614 3.960 -1.796 0.000 0.267 63 G HA3 -0.268 2.614 3.960 -1.796 0.000 0.267 63 G C 0.432 175.347 174.900 0.025 0.000 0.975 63 G CA 0.157 45.268 45.100 0.019 0.000 0.644 63 G HN 0.837 nan 8.290 nan 0.000 0.537 64 G N -0.171 108.651 108.800 0.036 0.000 2.502 64 G HA2 0.677 3.560 3.960 -1.796 0.000 0.305 64 G HA3 0.677 3.560 3.960 -1.796 0.000 0.305 64 G C -0.325 174.608 174.900 0.055 0.000 1.190 64 G CA -0.305 44.824 45.100 0.048 0.000 0.933 64 G HN 0.089 nan 8.290 nan 0.000 0.503 65 P HA -0.142 nan 4.420 nan 0.000 0.216 65 P C 1.880 179.230 177.300 0.083 0.000 1.150 65 P CA 1.850 64.998 63.100 0.081 0.000 0.837 65 P CB 0.141 31.903 31.700 0.103 0.000 0.786 66 A N 0.446 123.332 122.820 0.111 0.000 1.933 66 A HA -0.207 3.036 4.320 -1.796 0.000 0.218 66 A C 2.422 180.011 177.584 0.008 0.000 1.175 66 A CA 1.754 53.829 52.037 0.063 0.000 0.628 66 A CB -1.358 17.726 19.000 0.140 0.000 0.814 66 A HN 0.257 nan 8.150 nan 0.000 0.444 67 E N -0.581 119.636 120.200 0.029 0.000 2.031 67 E HA -0.206 3.067 4.350 -1.796 0.000 0.193 67 E C 1.773 178.372 176.600 -0.001 0.000 0.994 67 E CA 1.472 57.878 56.400 0.009 0.000 0.800 67 E CB -0.227 29.485 29.700 0.020 0.000 0.752 67 E HN 0.446 nan 8.360 nan 0.000 0.447 68 I N 0.830 121.404 120.570 0.007 0.000 2.614 68 I HA -0.118 2.975 4.170 -1.796 0.000 0.258 68 I C 1.924 178.038 176.117 -0.006 0.000 1.189 68 I CA 1.235 62.534 61.300 -0.002 0.000 1.462 68 I CB -0.193 37.804 38.000 -0.005 0.000 1.092 68 I HN 0.201 nan 8.210 nan 0.000 0.442 69 A N -0.338 122.484 122.820 0.002 0.000 2.119 69 A HA 0.380 3.623 4.320 -1.796 0.000 0.216 69 A C 1.959 179.529 177.584 -0.024 0.000 1.152 69 A CA 0.767 52.806 52.037 0.003 0.000 0.708 69 A CB -0.773 18.239 19.000 0.021 0.000 0.805 69 A HN 0.768 nan 8.150 nan 0.000 0.460 70 G N -1.706 107.072 108.800 -0.036 0.000 2.163 70 G HA2 -0.165 2.718 3.960 -1.796 0.000 0.213 70 G HA3 -0.165 2.718 3.960 -1.796 0.000 0.213 70 G C 0.127 174.979 174.900 -0.080 0.000 0.991 70 G CA 0.067 45.138 45.100 -0.049 0.000 0.653 70 G HN 0.430 nan 8.290 nan 0.000 0.518 71 L N 0.722 121.877 121.223 -0.114 0.000 2.456 71 L HA 0.369 3.632 4.340 -1.796 0.000 0.272 71 L C 0.562 177.349 176.870 -0.138 0.000 1.189 71 L CA 0.451 55.183 54.840 -0.180 0.000 0.846 71 L CB 0.706 42.579 42.059 -0.310 0.000 1.111 71 L HN 0.358 nan 8.230 nan 0.000 0.475 72 Q N 3.812 123.523 119.800 -0.148 0.000 2.375 72 Q HA 0.445 3.707 4.340 -1.796 0.000 0.271 72 Q C -0.735 175.173 176.000 -0.152 0.000 1.074 72 Q CA -0.923 54.809 55.803 -0.118 0.000 0.808 72 Q CB 2.929 31.609 28.738 -0.097 0.000 1.327 72 Q HN 0.537 nan 8.270 nan 0.000 0.441 73 I N 1.252 121.743 120.570 -0.132 0.000 2.775 73 I HA -0.084 3.009 4.170 -1.796 0.000 0.290 73 I C 1.254 177.139 176.117 -0.385 0.000 1.203 73 I CA 1.568 62.743 61.300 -0.208 0.000 1.433 73 I CB 0.109 38.047 38.000 -0.103 0.000 1.354 73 I HN 1.088 nan 8.210 nan 0.000 0.579 74 G N 3.954 112.332 108.800 -0.704 0.000 2.213 74 G HA2 -0.210 2.672 3.960 -1.796 0.000 0.236 74 G HA3 -0.210 2.672 3.960 -1.796 0.000 0.236 74 G C 0.009 174.764 174.900 -0.241 0.000 0.991 74 G CA -0.402 44.267 45.100 -0.720 0.000 0.629 74 G HN 0.595 nan 8.290 nan 0.000 0.517 75 D N 0.904 121.164 120.400 -0.233 0.000 2.414 75 D HA 0.467 4.030 4.640 -1.796 0.000 0.242 75 D C 0.560 176.672 176.300 -0.314 0.000 1.129 75 D CA 0.419 54.290 54.000 -0.214 0.000 0.885 75 D CB 1.323 41.997 40.800 -0.210 0.000 1.198 75 D HN 0.474 nan 8.370 nan 0.000 0.437 76 K N 2.144 122.296 120.400 -0.413 0.000 2.213 76 K HA 0.365 3.608 4.320 -1.796 0.000 0.270 76 K C -0.732 175.670 176.600 -0.331 0.000 1.002 76 K CA -0.426 55.473 56.287 -0.645 0.000 0.868 76 K CB 0.505 32.553 32.500 -0.753 0.000 1.093 76 K HN 0.337 nan 8.250 nan 0.000 0.454 77 I N 6.729 127.150 120.570 -0.248 0.000 2.337 77 I HA 0.045 3.138 4.170 -1.796 0.000 0.291 77 I C 0.922 176.983 176.117 -0.092 0.000 1.046 77 I CA -0.407 60.814 61.300 -0.132 0.000 1.324 77 I CB 1.031 38.994 38.000 -0.061 0.000 1.409 77 I HN 0.666 nan 8.210 nan 0.000 0.494 78 M N 4.260 123.816 119.600 -0.072 0.000 2.447 78 M HA 0.121 3.524 4.480 -1.796 0.000 0.266 78 M C 0.578 176.878 176.300 -0.000 0.000 1.120 78 M CA 1.090 56.367 55.300 -0.038 0.000 1.166 78 M CB -0.320 32.256 32.600 -0.040 0.000 1.349 78 M HN 0.628 nan 8.290 nan 0.000 0.463 79 Q N -0.038 119.765 119.800 0.006 0.000 2.435 79 Q HA 0.531 3.794 4.340 -1.796 0.000 0.282 79 Q C -2.081 173.950 176.000 0.051 0.000 1.020 79 Q CA -0.430 55.401 55.803 0.045 0.000 0.820 79 Q CB 3.030 31.790 28.738 0.038 0.000 1.436 79 Q HN -0.001 nan 8.270 nan 0.000 0.395 80 V N 3.890 123.864 119.914 0.101 0.000 2.488 80 V HA 0.327 3.369 4.120 -1.796 0.000 0.293 80 V C -0.754 175.432 176.094 0.153 0.000 1.027 80 V CA -0.769 61.582 62.300 0.085 0.000 0.862 80 V CB 1.469 33.320 31.823 0.047 0.000 1.008 80 V HN 0.977 nan 8.190 nan 0.000 0.428 81 N N 4.086 122.856 118.700 0.117 0.000 2.725 81 N HA -0.222 3.441 4.740 -1.796 0.000 0.251 81 N C 1.261 176.922 175.510 0.252 0.000 1.031 81 N CA 1.793 54.937 53.050 0.156 0.000 0.720 81 N CB -0.988 37.587 38.487 0.147 0.000 0.930 81 N HN 1.554 nan 8.380 nan 0.000 0.543 82 G N -2.657 106.235 108.800 0.153 0.000 2.284 82 G HA2 -0.339 2.543 3.960 -1.796 0.000 0.247 82 G HA3 -0.339 2.543 3.960 -1.796 0.000 0.247 82 G C -0.059 174.869 174.900 0.048 0.000 1.012 82 G CA 0.333 45.474 45.100 0.068 0.000 0.618 82 G HN 0.332 nan 8.290 nan 0.000 0.521 83 W N 2.570 123.863 121.300 -0.011 0.000 2.311 83 W HA 0.566 4.144 4.660 -1.804 0.000 0.310 83 W C 0.532 177.045 176.519 -0.010 0.000 1.274 83 W CA -0.689 56.651 57.345 -0.009 0.000 1.215 83 W CB 0.566 30.021 29.460 -0.008 0.000 1.227 83 W HN 0.147 nan 8.180 nan 0.000 0.523 84 D N 3.332 123.836 120.400 0.174 0.000 2.399 84 D HA -0.000 3.562 4.640 -1.796 0.000 0.241 84 D C 0.352 176.730 176.300 0.130 0.000 1.133 84 D CA 0.501 54.566 54.000 0.109 0.000 0.890 84 D CB 1.019 41.855 40.800 0.059 0.000 1.201 84 D HN 0.294 nan 8.370 nan 0.000 0.432 85 M N 2.232 121.880 119.600 0.080 0.000 2.327 85 M HA -0.026 3.377 4.480 -1.796 0.000 0.365 85 M C 1.619 177.947 176.300 0.047 0.000 0.992 85 M CA 0.027 55.366 55.300 0.064 0.000 0.985 85 M CB -0.066 32.561 32.600 0.044 0.000 1.673 85 M HN 0.507 nan 8.290 nan 0.000 0.586 86 T N -1.410 113.170 114.554 0.043 0.000 2.904 86 T HA 0.022 3.295 4.350 -1.796 0.000 0.267 86 T C 1.045 175.778 174.700 0.054 0.000 1.059 86 T CA 0.896 63.019 62.100 0.039 0.000 1.137 86 T CB 0.181 69.066 68.868 0.030 0.000 0.879 86 T HN 0.167 nan 8.240 nan 0.000 0.467 87 M N 2.726 122.360 119.600 0.057 0.000 2.693 87 M HA 0.450 3.853 4.480 -1.796 0.000 0.224 87 M C -0.801 175.537 176.300 0.063 0.000 1.149 87 M CA -1.085 54.250 55.300 0.059 0.000 0.622 87 M CB 0.902 33.532 32.600 0.049 0.000 1.443 87 M HN 0.280 nan 8.290 nan 0.000 0.431 88 V N -1.433 118.521 119.914 0.067 0.000 3.046 88 V HA 0.905 3.947 4.120 -1.796 0.000 0.316 88 V C 0.437 176.571 176.094 0.066 0.000 1.104 88 V CA -0.780 61.559 62.300 0.064 0.000 1.006 88 V CB 1.368 33.227 31.823 0.059 0.000 1.058 88 V HN 0.608 nan 8.190 nan 0.000 0.440 89 T N -1.746 112.845 114.554 0.061 0.000 2.788 89 T HA 0.247 3.520 4.350 -1.796 0.000 0.287 89 T C 0.934 175.686 174.700 0.086 0.000 1.007 89 T CA 0.931 63.078 62.100 0.078 0.000 1.005 89 T CB 0.491 69.400 68.868 0.067 0.000 1.012 89 T HN 0.963 nan 8.240 nan 0.000 0.530 90 H N 0.119 119.207 119.070 0.031 0.000 2.319 90 H HA -0.092 3.382 4.556 -1.803 0.000 0.299 90 H C 1.908 177.244 175.328 0.012 0.000 1.092 90 H CA 2.558 58.624 56.048 0.029 0.000 1.302 90 H CB -0.417 29.361 29.762 0.027 0.000 1.373 90 H HN 0.884 nan 8.280 nan 0.000 0.497 91 D N -0.480 119.959 120.400 0.066 0.000 2.097 91 D HA -0.160 3.403 4.640 -1.796 0.000 0.195 91 D C 2.143 178.411 176.300 -0.053 0.000 0.989 91 D CA 1.425 55.425 54.000 0.001 0.000 0.827 91 D CB -0.078 40.741 40.800 0.031 0.000 0.966 91 D HN 0.523 nan 8.370 nan 0.000 0.456 92 Q N -0.289 119.493 119.800 -0.030 0.000 2.096 92 Q HA -0.143 3.120 4.340 -1.796 0.000 0.204 92 Q C 2.278 178.229 176.000 -0.083 0.000 0.982 92 Q CA 1.442 57.218 55.803 -0.045 0.000 0.850 92 Q CB -0.233 28.505 28.738 -0.000 0.000 0.901 92 Q HN 0.375 nan 8.270 nan 0.000 0.422 93 A N 1.452 124.220 122.820 -0.086 0.000 1.883 93 A HA -0.270 2.972 4.320 -1.796 0.000 0.217 93 A C 2.038 179.534 177.584 -0.147 0.000 1.186 93 A CA 1.794 53.769 52.037 -0.104 0.000 0.624 93 A CB -0.652 18.275 19.000 -0.122 0.000 0.822 93 A HN 0.305 nan 8.150 nan 0.000 0.444 94 R N -0.096 120.284 120.500 -0.201 0.000 2.083 94 R HA -0.177 3.085 4.340 -1.796 0.000 0.237 94 R C 2.135 178.344 176.300 -0.153 0.000 1.137 94 R CA 2.011 57.998 56.100 -0.189 0.000 0.951 94 R CB -0.311 29.880 30.300 -0.182 0.000 0.851 94 R HN 0.520 nan 8.270 nan 0.000 0.434 95 K N -0.200 120.115 120.400 -0.142 0.000 2.063 95 K HA -0.118 3.124 4.320 -1.796 0.000 0.208 95 K C 2.228 178.703 176.600 -0.208 0.000 1.048 95 K CA 1.443 57.638 56.287 -0.154 0.000 0.928 95 K CB -0.076 32.339 32.500 -0.143 0.000 0.713 95 K HN 0.190 nan 8.250 nan 0.000 0.442 96 R N 0.615 120.972 120.500 -0.237 0.000 2.120 96 R HA -0.067 3.195 4.340 -1.796 0.000 0.234 96 R C 1.977 178.149 176.300 -0.212 0.000 1.123 96 R CA 1.004 56.914 56.100 -0.316 0.000 0.975 96 R CB -0.321 29.818 30.300 -0.268 0.000 0.866 96 R HN 0.260 nan 8.270 nan 0.000 0.446 97 L N 0.652 121.790 121.223 -0.141 0.000 2.607 97 L HA 0.062 3.325 4.340 -1.796 0.000 0.228 97 L C 0.838 177.646 176.870 -0.104 0.000 1.123 97 L CA 0.489 55.278 54.840 -0.085 0.000 0.890 97 L CB 0.304 42.333 42.059 -0.049 0.000 1.103 97 L HN 0.109 nan 8.230 nan 0.000 0.468 98 T N -4.274 110.205 114.554 -0.126 0.000 3.448 98 T HA 0.224 3.496 4.350 -1.796 0.000 0.271 98 T C 0.155 174.793 174.700 -0.103 0.000 1.002 98 T CA -0.720 61.314 62.100 -0.109 0.000 0.995 98 T CB -0.004 68.798 68.868 -0.110 0.000 1.153 98 T HN -0.192 nan 8.240 nan 0.000 0.510 99 K N 2.145 122.479 120.400 -0.109 0.000 2.292 99 K HA 0.314 3.556 4.320 -1.796 0.000 0.290 99 K C 1.193 177.753 176.600 -0.067 0.000 1.083 99 K CA -0.342 55.885 56.287 -0.100 0.000 0.918 99 K CB 0.896 33.326 32.500 -0.117 0.000 1.089 99 K HN 0.414 nan 8.250 nan 0.000 0.473 100 R N 0.581 121.048 120.500 -0.056 0.000 2.139 100 R HA -0.148 3.114 4.340 -1.796 0.000 0.243 100 R C 1.750 178.032 176.300 -0.031 0.000 1.145 100 R CA 1.781 57.858 56.100 -0.040 0.000 0.976 100 R CB -0.203 30.077 30.300 -0.034 0.000 0.866 100 R HN 0.630 nan 8.270 nan 0.000 0.449 101 S N 0.390 116.071 115.700 -0.031 0.000 2.555 101 S HA -0.038 3.355 4.470 -1.796 0.000 0.230 101 S C 0.353 174.941 174.600 -0.021 0.000 0.978 101 S CA 0.224 58.412 58.200 -0.021 0.000 0.934 101 S CB 0.029 63.219 63.200 -0.016 0.000 0.766 101 S HN 0.270 nan 8.310 nan 0.000 0.533 102 E N 0.711 120.893 120.200 -0.030 0.000 2.175 102 E HA 0.326 3.598 4.350 -1.796 0.000 0.278 102 E C 0.175 176.754 176.600 -0.035 0.000 0.969 102 E CA -0.366 56.015 56.400 -0.032 0.000 0.796 102 E CB 1.497 31.174 29.700 -0.039 0.000 1.104 102 E HN 0.193 nan 8.360 nan 0.000 0.395 103 E N 2.067 122.243 120.200 -0.040 0.000 2.201 103 E HA 0.024 3.296 4.350 -1.796 0.000 0.193 103 E C -0.194 176.351 176.600 -0.092 0.000 0.957 103 E CA 0.460 56.835 56.400 -0.042 0.000 0.858 103 E CB 0.642 30.327 29.700 -0.026 0.000 0.816 103 E HN 0.255 nan 8.360 nan 0.000 0.475 104 V N 1.597 121.427 119.914 -0.140 0.000 2.370 104 V HA 0.359 3.402 4.120 -1.796 0.000 0.283 104 V C -0.569 175.450 176.094 -0.125 0.000 1.023 104 V CA -0.865 61.292 62.300 -0.239 0.000 0.857 104 V CB 1.537 33.155 31.823 -0.342 0.000 0.985 104 V HN 0.003 nan 8.190 nan 0.000 0.443 105 V N 7.438 127.299 119.914 -0.089 0.000 2.328 105 V HA 0.505 3.548 4.120 -1.796 0.000 0.278 105 V C 0.180 176.258 176.094 -0.027 0.000 1.021 105 V CA -0.521 61.761 62.300 -0.031 0.000 0.838 105 V CB 1.172 33.005 31.823 0.016 0.000 0.999 105 V HN 0.895 nan 8.190 nan 0.000 0.447 106 R N 6.037 126.527 120.500 -0.018 0.000 2.221 106 R HA 0.577 3.839 4.340 -1.796 0.000 0.327 106 R C -1.323 174.975 176.300 -0.003 0.000 1.033 106 R CA -0.584 55.508 56.100 -0.013 0.000 0.887 106 R CB 1.200 31.497 30.300 -0.006 0.000 1.057 106 R HN 0.477 nan 8.270 nan 0.000 0.455 107 L N 3.486 124.695 121.223 -0.022 0.000 2.342 107 L HA 0.484 3.746 4.340 -1.796 0.000 0.271 107 L C -0.447 176.400 176.870 -0.039 0.000 1.008 107 L CA -0.509 54.312 54.840 -0.033 0.000 0.818 107 L CB 1.649 43.663 42.059 -0.075 0.000 1.296 107 L HN 0.462 nan 8.230 nan 0.000 0.427 108 L N 3.504 124.706 121.223 -0.035 0.000 2.298 108 L HA 0.725 3.987 4.340 -1.796 0.000 0.284 108 L C -0.575 176.257 176.870 -0.064 0.000 1.013 108 L CA -0.711 54.105 54.840 -0.040 0.000 0.824 108 L CB 1.648 43.693 42.059 -0.023 0.000 1.221 108 L HN 0.496 nan 8.230 nan 0.000 0.418 109 V N 0.316 120.181 119.914 -0.081 0.000 3.126 109 V HA 0.766 3.808 4.120 -1.796 0.000 0.314 109 V C -0.580 175.454 176.094 -0.099 0.000 1.138 109 V CA -0.539 61.694 62.300 -0.111 0.000 1.034 109 V CB 2.158 33.894 31.823 -0.144 0.000 1.075 109 V HN 0.656 nan 8.190 nan 0.000 0.442 110 T N 1.329 115.811 114.554 -0.120 0.000 2.921 110 T HA 0.609 3.882 4.350 -1.796 0.000 0.297 110 T C 0.064 174.707 174.700 -0.096 0.000 1.013 110 T CA -0.248 61.797 62.100 -0.091 0.000 0.990 110 T CB 1.365 70.188 68.868 -0.074 0.000 1.023 110 T HN 1.135 nan 8.240 nan 0.000 0.447 111 R N 3.334 123.796 120.500 -0.063 0.000 2.590 111 R HA 0.411 3.674 4.340 -1.796 0.000 0.410 111 R C 0.018 176.308 176.300 -0.016 0.000 1.010 111 R CA -0.677 55.395 56.100 -0.047 0.000 1.155 111 R CB 0.468 30.732 30.300 -0.060 0.000 1.455 111 R HN 0.526 nan 8.270 nan 0.000 0.567 112 Q N 0.804 120.596 119.800 -0.013 0.000 2.386 112 Q HA 0.378 3.640 4.340 -1.796 0.000 0.274 112 Q C -1.665 174.337 176.000 0.003 0.000 1.011 112 Q CA -0.531 55.272 55.803 -0.000 0.000 0.867 112 Q CB 2.592 31.326 28.738 -0.006 0.000 1.409 112 Q HN 0.137 nan 8.270 nan 0.000 0.395 113 S N 1.633 117.341 115.700 0.013 0.000 2.681 113 S HA 0.567 3.959 4.470 -1.796 0.000 0.299 113 S C -1.123 173.482 174.600 0.009 0.000 1.113 113 S CA -0.636 57.572 58.200 0.014 0.000 1.013 113 S CB 1.098 64.312 63.200 0.023 0.000 1.076 113 S HN 0.570 nan 8.310 nan 0.000 0.534 114 L N 3.347 124.575 121.223 0.008 0.000 2.282 114 L HA 0.470 3.733 4.340 -1.796 0.000 0.287 114 L C -0.358 176.517 176.870 0.007 0.000 1.075 114 L CA 0.999 55.843 54.840 0.006 0.000 0.839 114 L CB -1.401 40.660 42.059 0.003 0.000 1.219 114 L HN 0.822 nan 8.230 nan 0.000 0.434 115 Q N 0.000 119.805 119.800 0.008 0.000 2.315 115 Q HA 0.000 3.262 4.340 -1.796 0.000 0.214 115 Q CA 0.000 55.808 55.803 0.008 0.000 1.022 115 Q CB 0.000 28.743 28.738 0.008 0.000 1.108 115 Q HN 0.000 nan 8.270 nan 0.000 0.481