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 3da7_1_H DATA FIRST_RESID 2 DATA SEQUENCE KKAVINGEQI RSISDLHQTL KKELALPEYY GENLDALWDC LTGWVEYPLV DATA SEQUENCE LEWRQFEQSK QLTENGAESV LQVFREAKAE GCDITIILS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.599 176.600 -0.002 0.000 0.988 2 K CA 0.000 56.279 56.287 -0.013 0.000 0.838 2 K CB 0.000 32.480 32.500 -0.034 0.000 1.064 3 K N 0.667 121.061 120.400 -0.010 0.000 2.541 3 K HA 0.710 5.029 4.320 -0.001 0.000 0.250 3 K C -1.466 175.119 176.600 -0.025 0.000 0.950 3 K CA -0.363 55.917 56.287 -0.011 0.000 0.805 3 K CB 1.874 34.367 32.500 -0.011 0.000 1.166 3 K HN 0.731 nan 8.250 nan 0.000 0.430 4 A N 3.636 126.435 122.820 -0.035 0.000 2.260 4 A HA 0.575 4.895 4.320 -0.001 0.000 0.308 4 A C -0.904 176.623 177.584 -0.095 0.000 1.254 4 A CA -0.630 51.368 52.037 -0.064 0.000 0.874 4 A CB 0.873 19.834 19.000 -0.065 0.000 1.153 4 A HN 0.465 nan 8.150 nan 0.000 0.527 5 V N 4.496 124.354 119.914 -0.093 0.000 2.435 5 V HA 0.394 4.513 4.120 -0.001 0.000 0.290 5 V C -0.186 175.821 176.094 -0.146 0.000 1.030 5 V CA -0.268 61.976 62.300 -0.093 0.000 0.881 5 V CB 1.416 33.208 31.823 -0.052 0.000 0.983 5 V HN 0.738 nan 8.190 nan 0.000 0.445 6 I N 4.206 124.664 120.570 -0.186 0.000 2.382 6 I HA 0.386 4.555 4.170 -0.001 0.000 0.286 6 I C -0.360 175.711 176.117 -0.077 0.000 1.002 6 I CA -0.494 60.658 61.300 -0.245 0.000 1.135 6 I CB 1.648 39.261 38.000 -0.646 0.000 1.288 6 I HN 0.615 nan 8.210 nan 0.000 0.448 7 N N 4.695 123.373 118.700 -0.038 0.000 2.602 7 N HA 0.170 4.910 4.740 -0.001 0.000 0.238 7 N C 1.405 176.948 175.510 0.056 0.000 1.084 7 N CA -0.129 52.937 53.050 0.025 0.000 0.952 7 N CB 1.399 39.893 38.487 0.012 0.000 1.244 7 N HN 0.825 nan 8.380 nan 0.000 0.512 8 G N 1.894 110.779 108.800 0.141 0.000 2.469 8 G HA2 -0.334 3.625 3.960 -0.001 0.000 0.220 8 G HA3 -0.334 3.625 3.960 -0.001 0.000 0.220 8 G C 1.379 176.338 174.900 0.099 0.000 1.136 8 G CA 0.658 45.872 45.100 0.189 0.000 0.759 8 G HN 0.627 nan 8.290 nan 0.000 0.562 9 E N 0.393 120.635 120.200 0.070 0.000 2.478 9 E HA -0.062 4.287 4.350 -0.001 0.000 0.198 9 E C 1.748 178.366 176.600 0.030 0.000 1.046 9 E CA 0.801 57.226 56.400 0.042 0.000 0.870 9 E CB -0.137 29.583 29.700 0.034 0.000 0.818 9 E HN 0.451 nan 8.360 nan 0.000 0.527 10 Q N -0.001 119.817 119.800 0.029 0.000 2.281 10 Q HA 0.243 4.582 4.340 -0.001 0.000 0.215 10 Q C 0.098 176.107 176.000 0.015 0.000 0.867 10 Q CA -0.191 55.622 55.803 0.017 0.000 0.940 10 Q CB 0.669 29.413 28.738 0.010 0.000 1.111 10 Q HN 0.179 nan 8.270 nan 0.000 0.513 11 I N 1.389 121.973 120.570 0.023 0.000 2.618 11 I HA -0.051 4.118 4.170 -0.001 0.000 0.284 11 I C 1.197 177.327 176.117 0.022 0.000 1.146 11 I CA 0.779 62.092 61.300 0.022 0.000 1.425 11 I CB 0.700 38.723 38.000 0.040 0.000 1.383 11 I HN 0.267 nan 8.210 nan 0.000 0.562 12 R N 3.439 123.951 120.500 0.021 0.000 2.206 12 R HA 0.129 4.468 4.340 -0.001 0.000 0.198 12 R C 0.326 176.641 176.300 0.024 0.000 0.986 12 R CA 0.411 56.523 56.100 0.020 0.000 1.029 12 R CB 0.321 30.632 30.300 0.018 0.000 0.966 12 R HN 0.825 nan 8.270 nan 0.000 0.487 13 S N -1.223 114.496 115.700 0.032 0.000 2.636 13 S HA 0.129 4.598 4.470 -0.001 0.000 0.266 13 S C 0.388 175.021 174.600 0.055 0.000 1.147 13 S CA -0.826 57.398 58.200 0.040 0.000 0.815 13 S CB 0.586 63.810 63.200 0.040 0.000 1.119 13 S HN -0.066 nan 8.310 nan 0.000 0.470 14 I N 2.287 122.899 120.570 0.071 0.000 2.264 14 I HA -0.106 4.063 4.170 -0.001 0.000 0.248 14 I C 2.496 178.708 176.117 0.159 0.000 1.111 14 I CA 2.620 63.982 61.300 0.103 0.000 1.382 14 I CB -0.736 37.340 38.000 0.127 0.000 1.060 14 I HN 0.884 nan 8.210 nan 0.000 0.418 15 S N -0.698 115.087 115.700 0.142 0.000 2.383 15 S HA -0.212 4.257 4.470 -0.001 0.000 0.227 15 S C 1.978 176.662 174.600 0.139 0.000 1.026 15 S CA 1.281 59.576 58.200 0.159 0.000 0.981 15 S CB -0.790 62.463 63.200 0.088 0.000 0.818 15 S HN 0.567 nan 8.310 nan 0.000 0.472 16 D N 1.061 121.511 120.400 0.084 0.000 2.178 16 D HA -0.052 4.587 4.640 -0.001 0.000 0.202 16 D C 1.798 178.120 176.300 0.037 0.000 0.974 16 D CA 0.764 54.797 54.000 0.055 0.000 0.841 16 D CB -0.394 40.426 40.800 0.034 0.000 0.953 16 D HN 0.362 nan 8.370 nan 0.000 0.478 17 L N 0.211 121.446 121.223 0.020 0.000 2.046 17 L HA -0.131 4.209 4.340 -0.001 0.000 0.208 17 L C 2.065 178.904 176.870 -0.051 0.000 1.077 17 L CA 1.852 56.658 54.840 -0.057 0.000 0.747 17 L CB -0.875 41.135 42.059 -0.082 0.000 0.896 17 L HN 0.194 nan 8.230 nan 0.000 0.432 18 H N -0.307 118.821 119.070 0.097 0.000 2.423 18 H HA -0.079 4.476 4.556 -0.001 0.000 0.297 18 H C 2.082 177.516 175.328 0.176 0.000 1.075 18 H CA 1.716 57.877 56.048 0.188 0.000 1.342 18 H CB 0.124 30.003 29.762 0.196 0.000 1.395 18 H HN 0.604 nan 8.280 nan 0.000 0.530 19 Q N -0.498 119.423 119.800 0.201 0.000 2.245 19 Q HA -0.045 4.294 4.340 -0.001 0.000 0.201 19 Q C 1.992 178.014 176.000 0.037 0.000 0.955 19 Q CA 1.192 57.065 55.803 0.116 0.000 0.870 19 Q CB 0.116 28.901 28.738 0.079 0.000 0.945 19 Q HN 0.320 nan 8.270 nan 0.000 0.461 20 T N 1.833 116.390 114.554 0.005 0.000 2.737 20 T HA -0.060 4.289 4.350 -0.001 0.000 0.265 20 T C 1.963 176.619 174.700 -0.072 0.000 1.038 20 T CA 0.741 62.811 62.100 -0.050 0.000 1.144 20 T CB -0.183 68.629 68.868 -0.092 0.000 0.866 20 T HN 0.153 nan 8.240 nan 0.000 0.434 21 L N 0.913 122.098 121.223 -0.064 0.000 2.012 21 L HA -0.166 4.173 4.340 -0.001 0.000 0.210 21 L C 2.745 179.530 176.870 -0.142 0.000 1.073 21 L CA 1.585 56.383 54.840 -0.070 0.000 0.748 21 L CB -0.570 41.497 42.059 0.013 0.000 0.891 21 L HN 0.238 nan 8.230 nan 0.000 0.431 22 K N 0.561 120.857 120.400 -0.172 0.000 2.074 22 K HA -0.279 4.040 4.320 -0.001 0.000 0.209 22 K C 2.219 178.716 176.600 -0.171 0.000 1.048 22 K CA 1.858 57.978 56.287 -0.279 0.000 0.926 22 K CB 0.053 32.484 32.500 -0.114 0.000 0.713 22 K HN 0.010 nan 8.250 nan 0.000 0.444 23 K N 0.643 120.986 120.400 -0.096 0.000 2.007 23 K HA -0.088 4.231 4.320 -0.001 0.000 0.206 23 K C 2.028 178.588 176.600 -0.066 0.000 1.047 23 K CA 1.484 57.729 56.287 -0.070 0.000 0.937 23 K CB 0.063 32.535 32.500 -0.048 0.000 0.718 23 K HN 0.100 nan 8.250 nan 0.000 0.438 24 E N 0.327 120.485 120.200 -0.070 0.000 2.110 24 E HA -0.139 4.210 4.350 -0.001 0.000 0.193 24 E C 1.610 178.183 176.600 -0.045 0.000 0.988 24 E CA 1.082 57.447 56.400 -0.059 0.000 0.804 24 E CB 0.029 29.683 29.700 -0.076 0.000 0.745 24 E HN 0.356 nan 8.360 nan 0.000 0.458 25 L N -0.158 121.033 121.223 -0.054 0.000 2.628 25 L HA 0.298 4.637 4.340 -0.001 0.000 0.229 25 L C 0.643 177.520 176.870 0.012 0.000 1.137 25 L CA 0.013 54.841 54.840 -0.021 0.000 0.909 25 L CB -0.056 41.989 42.059 -0.023 0.000 1.137 25 L HN -0.077 nan 8.230 nan 0.000 0.470 26 A N 1.017 123.820 122.820 -0.028 0.000 2.560 26 A HA -0.204 4.115 4.320 -0.001 0.000 0.299 26 A C 0.305 177.855 177.584 -0.057 0.000 1.484 26 A CA 0.501 52.535 52.037 -0.005 0.000 0.749 26 A CB -2.268 16.777 19.000 0.075 0.000 1.072 26 A HN 0.371 nan 8.150 nan 0.000 0.426 27 L N -0.256 120.784 121.223 -0.305 0.000 2.436 27 L HA 0.382 4.721 4.340 -0.001 0.000 0.265 27 L C -1.509 174.931 176.870 -0.717 0.000 1.168 27 L CA -2.121 52.309 54.840 -0.683 0.000 0.815 27 L CB 0.105 41.710 42.059 -0.757 0.000 1.109 27 L HN 0.203 nan 8.230 nan 0.000 0.462 28 P HA -0.062 nan 4.420 nan 0.000 0.267 28 P C 0.247 177.145 177.300 -0.670 0.000 1.201 28 P CA -0.040 62.461 63.100 -0.999 0.000 0.775 28 P CB 0.569 31.336 31.700 -1.556 0.000 0.854 29 E N 1.635 121.564 120.200 -0.452 0.000 2.204 29 E HA -0.215 4.134 4.350 -0.001 0.000 0.195 29 E C 1.198 177.722 176.600 -0.128 0.000 0.990 29 E CA 1.448 57.722 56.400 -0.210 0.000 0.821 29 E CB -0.711 28.930 29.700 -0.099 0.000 0.750 29 E HN 0.601 nan 8.360 nan 0.000 0.477 30 Y N -1.466 118.801 120.300 -0.056 0.000 2.529 30 Y HA 0.145 4.694 4.550 -0.001 0.000 0.290 30 Y C -0.055 175.825 175.900 -0.034 0.000 1.177 30 Y CA -0.927 57.145 58.100 -0.045 0.000 1.305 30 Y CB -1.608 36.821 38.460 -0.053 0.000 1.047 30 Y HN -0.077 nan 8.280 nan 0.000 0.522 31 Y N 2.857 123.014 120.300 -0.238 0.000 2.916 31 Y HA 0.116 4.665 4.550 -0.002 0.000 0.344 31 Y C 1.559 177.441 175.900 -0.030 0.000 1.282 31 Y CA 0.187 58.204 58.100 -0.138 0.000 1.604 31 Y CB 0.760 39.082 38.460 -0.229 0.000 1.207 31 Y HN 0.341 nan 8.280 nan 0.000 0.561 32 G N 3.906 112.387 108.800 -0.531 0.000 2.848 32 G HA2 -0.077 3.883 3.960 -0.001 0.000 0.208 32 G HA3 -0.077 3.883 3.960 -0.001 0.000 0.208 32 G C 0.225 174.721 174.900 -0.673 0.000 1.152 32 G CA 0.353 45.179 45.100 -0.458 0.000 0.789 32 G HN 0.926 nan 8.290 nan 0.000 0.531 33 E N -0.536 118.911 120.200 -1.254 0.000 2.269 33 E HA -0.251 4.098 4.350 -0.001 0.000 0.223 33 E C -0.033 175.903 176.600 -1.107 0.000 1.244 33 E CA 0.687 56.465 56.400 -1.036 0.000 0.713 33 E CB -1.654 27.811 29.700 -0.392 0.000 1.178 33 E HN 0.869 nan 8.360 nan 0.000 0.370 34 N N -1.825 116.310 118.700 -0.942 0.000 2.972 34 N HA 0.411 5.150 4.740 -0.001 0.000 0.262 34 N C 0.280 175.715 175.510 -0.124 0.000 1.478 34 N CA -0.993 51.783 53.050 -0.458 0.000 0.841 34 N CB 0.418 38.766 38.487 -0.232 0.000 1.512 34 N HN -0.065 nan 8.380 nan 0.000 0.548 35 L N -0.673 120.593 121.223 0.072 0.000 2.217 35 L HA 0.022 4.361 4.340 -0.001 0.000 0.211 35 L C 0.747 177.714 176.870 0.161 0.000 1.107 35 L CA 1.002 55.950 54.840 0.180 0.000 0.783 35 L CB -0.384 41.765 42.059 0.151 0.000 0.919 35 L HN 0.618 nan 8.230 nan 0.000 0.442 36 D N 0.381 120.836 120.400 0.092 0.000 2.162 36 D HA -0.069 4.570 4.640 -0.001 0.000 0.203 36 D C 2.246 178.643 176.300 0.162 0.000 0.967 36 D CA 1.306 55.381 54.000 0.125 0.000 0.840 36 D CB 0.202 41.038 40.800 0.059 0.000 0.972 36 D HN 0.276 nan 8.370 nan 0.000 0.482 37 A N 1.120 123.977 122.820 0.062 0.000 1.898 37 A HA -0.121 4.198 4.320 -0.001 0.000 0.216 37 A C 2.158 179.919 177.584 0.295 0.000 1.181 37 A CA 0.824 52.902 52.037 0.067 0.000 0.620 37 A CB -0.642 18.190 19.000 -0.281 0.000 0.819 37 A HN 0.211 nan 8.150 nan 0.000 0.442 38 L N -0.736 120.691 121.223 0.340 0.000 2.017 38 L HA -0.150 4.189 4.340 -0.001 0.000 0.208 38 L C 2.301 179.301 176.870 0.216 0.000 1.073 38 L CA 2.206 57.273 54.840 0.378 0.000 0.745 38 L CB -0.771 41.510 42.059 0.370 0.000 0.894 38 L HN 0.693 nan 8.230 nan 0.000 0.432 39 W N 0.529 121.864 121.300 0.059 0.000 2.338 39 W HA -0.295 4.364 4.660 -0.002 0.000 0.304 39 W C 2.125 178.684 176.519 0.067 0.000 1.212 39 W CA 1.923 59.285 57.345 0.029 0.000 1.264 39 W CB -0.320 29.159 29.460 0.032 0.000 1.142 39 W HN 0.408 nan 8.180 nan 0.000 0.512 40 D N -0.096 120.396 120.400 0.154 0.000 2.123 40 D HA -0.191 4.448 4.640 -0.001 0.000 0.196 40 D C 2.208 178.530 176.300 0.038 0.000 0.992 40 D CA 1.986 56.029 54.000 0.072 0.000 0.833 40 D CB -0.620 40.280 40.800 0.166 0.000 0.954 40 D HN 0.042 nan 8.370 nan 0.000 0.455 41 C N -0.296 119.056 119.300 0.086 0.000 2.466 41 C HA 0.068 4.527 4.460 -0.001 0.000 0.278 41 C C 2.840 177.855 174.990 0.042 0.000 1.288 41 C CA 0.008 59.085 59.018 0.098 0.000 1.722 41 C CB -1.064 26.690 27.740 0.024 0.000 2.017 41 C HN 0.419 nan 8.230 nan 0.000 0.488 42 L N -0.144 121.036 121.223 -0.073 0.000 2.131 42 L HA -0.128 4.211 4.340 -0.001 0.000 0.210 42 L C 2.477 179.305 176.870 -0.070 0.000 1.092 42 L CA 1.502 56.304 54.840 -0.063 0.000 0.759 42 L CB -0.755 41.190 42.059 -0.191 0.000 0.903 42 L HN 0.345 nan 8.230 nan 0.000 0.435 43 T N -1.799 112.583 114.554 -0.287 0.000 3.001 43 T HA 0.171 4.520 4.350 -0.001 0.000 0.251 43 T C 1.273 175.889 174.700 -0.141 0.000 1.040 43 T CA 0.765 62.646 62.100 -0.365 0.000 0.985 43 T CB 0.523 68.838 68.868 -0.920 0.000 1.011 43 T HN 0.474 nan 8.240 nan 0.000 0.509 44 G N -1.405 107.369 108.800 -0.043 0.000 3.040 44 G HA2 0.120 4.079 3.960 -0.001 0.000 0.214 44 G HA3 0.120 4.079 3.960 -0.001 0.000 0.214 44 G C 0.984 175.956 174.900 0.120 0.000 1.093 44 G CA -0.164 44.962 45.100 0.042 0.000 0.931 44 G HN 0.439 nan 8.290 nan 0.000 0.632 45 W N 0.924 122.177 121.300 -0.079 0.000 3.298 45 W HA 0.324 4.983 4.660 -0.002 0.000 0.239 45 W C -0.457 175.969 176.519 -0.154 0.000 1.082 45 W CA 0.296 57.585 57.345 -0.093 0.000 1.711 45 W CB 0.313 29.719 29.460 -0.091 0.000 0.944 45 W HN -0.213 nan 8.180 nan 0.000 0.712 46 V N 3.743 123.600 119.914 -0.094 0.000 2.572 46 V HA -0.014 4.105 4.120 -0.001 0.000 0.291 46 V C 0.123 175.839 176.094 -0.631 0.000 1.039 46 V CA 0.532 62.623 62.300 -0.349 0.000 1.055 46 V CB 0.816 32.427 31.823 -0.353 0.000 0.969 46 V HN -0.022 nan 8.190 nan 0.000 0.482 47 E N 3.262 123.117 120.200 -0.574 0.000 2.266 47 E HA 0.435 4.785 4.350 -0.001 0.000 0.277 47 E C -1.469 174.792 176.600 -0.565 0.000 1.018 47 E CA -0.333 55.793 56.400 -0.456 0.000 0.840 47 E CB 1.278 30.805 29.700 -0.288 0.000 1.082 47 E HN 0.589 nan 8.360 nan 0.000 0.395 48 Y N 0.755 121.023 120.300 -0.053 0.000 2.587 48 Y HA 0.348 4.898 4.550 -0.001 0.000 0.337 48 Y C -1.772 174.112 175.900 -0.026 0.000 1.065 48 Y CA -2.364 55.721 58.100 -0.027 0.000 1.126 48 Y CB 0.329 38.778 38.460 -0.019 0.000 1.279 48 Y HN 0.447 nan 8.280 nan 0.000 0.489 49 P HA 0.350 nan 4.420 nan 0.000 0.272 49 P C -1.607 175.801 177.300 0.180 0.000 1.230 49 P CA -0.406 62.813 63.100 0.197 0.000 0.788 49 P CB 0.698 32.457 31.700 0.098 0.000 0.949 50 L N 1.478 122.851 121.223 0.249 0.000 2.438 50 L HA 0.416 4.756 4.340 -0.001 0.000 0.270 50 L C -1.331 175.619 176.870 0.135 0.000 0.972 50 L CA -0.660 54.289 54.840 0.182 0.000 0.831 50 L CB 2.165 44.393 42.059 0.281 0.000 1.273 50 L HN 0.071 nan 8.230 nan 0.000 0.405 51 V N 5.680 125.636 119.914 0.070 0.000 2.370 51 V HA 0.387 4.506 4.120 -0.001 0.000 0.279 51 V C -0.294 175.807 176.094 0.012 0.000 1.029 51 V CA -0.489 61.836 62.300 0.041 0.000 0.870 51 V CB 1.369 33.206 31.823 0.023 0.000 0.984 51 V HN 0.642 nan 8.190 nan 0.000 0.451 52 L N 5.157 126.374 121.223 -0.011 0.000 2.259 52 L HA 0.470 4.810 4.340 -0.001 0.000 0.288 52 L C 0.190 177.031 176.870 -0.048 0.000 1.051 52 L CA 0.270 55.052 54.840 -0.096 0.000 0.824 52 L CB 0.888 42.793 42.059 -0.258 0.000 1.206 52 L HN 0.768 nan 8.230 nan 0.000 0.429 53 E N 5.223 125.401 120.200 -0.037 0.000 1.993 53 E HA 0.048 4.398 4.350 -0.001 0.000 0.271 53 E C -1.368 175.272 176.600 0.067 0.000 1.008 53 E CA -0.523 55.889 56.400 0.020 0.000 0.814 53 E CB 0.449 30.155 29.700 0.009 0.000 1.098 53 E HN 0.629 nan 8.360 nan 0.000 0.407 54 W N 6.700 127.960 121.300 -0.066 0.000 2.292 54 W HA 0.274 4.936 4.660 0.003 0.000 0.352 54 W C -0.546 175.995 176.519 0.037 0.000 0.962 54 W CA -1.064 56.273 57.345 -0.014 0.000 1.496 54 W CB 0.155 29.612 29.460 -0.004 0.000 1.381 54 W HN 0.519 nan 8.180 nan 0.000 0.363 55 R N 4.520 125.225 120.500 0.343 0.000 2.539 55 R HA 0.065 4.405 4.340 -0.001 0.000 0.275 55 R C 0.789 177.263 176.300 0.291 0.000 1.077 55 R CA -0.258 55.985 56.100 0.238 0.000 1.097 55 R CB 0.482 30.859 30.300 0.128 0.000 1.018 55 R HN 0.335 nan 8.270 nan 0.000 0.483 56 Q N 1.887 121.800 119.800 0.187 0.000 2.431 56 Q HA -0.286 4.053 4.340 -0.001 0.000 0.344 56 Q C 0.120 176.217 176.000 0.161 0.000 1.384 56 Q CA 0.725 56.614 55.803 0.143 0.000 0.984 56 Q CB -2.043 26.753 28.738 0.096 0.000 1.204 56 Q HN 0.770 nan 8.270 nan 0.000 0.392 57 F N 1.508 121.433 119.950 -0.042 0.000 2.095 57 F HA -0.193 4.332 4.527 -0.003 0.000 0.298 57 F C 1.920 177.608 175.800 -0.186 0.000 1.104 57 F CA 2.265 60.088 58.000 -0.295 0.000 1.232 57 F CB 0.230 38.915 39.000 -0.524 0.000 0.987 57 F HN 0.150 nan 8.300 nan 0.000 0.475 58 E N 0.509 120.632 120.200 -0.129 0.000 2.058 58 E HA -0.261 4.089 4.350 -0.001 0.000 0.194 58 E C 2.205 178.687 176.600 -0.196 0.000 0.997 58 E CA 1.725 58.012 56.400 -0.189 0.000 0.801 58 E CB -0.814 28.861 29.700 -0.042 0.000 0.746 58 E HN 0.625 nan 8.360 nan 0.000 0.450 59 Q N 0.467 120.209 119.800 -0.097 0.000 2.124 59 Q HA -0.117 4.222 4.340 -0.001 0.000 0.202 59 Q C 2.275 178.230 176.000 -0.076 0.000 0.977 59 Q CA 1.729 57.495 55.803 -0.061 0.000 0.850 59 Q CB -0.242 28.491 28.738 -0.010 0.000 0.901 59 Q HN 0.287 nan 8.270 nan 0.000 0.429 60 S N 0.614 116.265 115.700 -0.082 0.000 2.419 60 S HA -0.134 4.335 4.470 -0.001 0.000 0.233 60 S C 1.659 176.188 174.600 -0.120 0.000 1.016 60 S CA 0.922 59.114 58.200 -0.014 0.000 0.974 60 S CB -0.035 63.310 63.200 0.242 0.000 0.786 60 S HN 0.237 nan 8.310 nan 0.000 0.492 61 K N 1.093 121.302 120.400 -0.319 0.000 2.025 61 K HA -0.029 4.290 4.320 -0.001 0.000 0.207 61 K C 2.680 179.201 176.600 -0.131 0.000 1.049 61 K CA 1.583 57.703 56.287 -0.278 0.000 0.933 61 K CB -0.267 31.997 32.500 -0.394 0.000 0.714 61 K HN 0.501 nan 8.250 nan 0.000 0.438 62 Q N 0.315 120.048 119.800 -0.112 0.000 2.135 62 Q HA -0.148 4.191 4.340 -0.001 0.000 0.204 62 Q C 1.624 177.604 176.000 -0.033 0.000 0.981 62 Q CA 0.984 56.751 55.803 -0.059 0.000 0.856 62 Q CB -0.054 28.654 28.738 -0.049 0.000 0.902 62 Q HN 0.128 nan 8.270 nan 0.000 0.425 63 L N 0.190 121.397 121.223 -0.028 0.000 2.552 63 L HA -0.025 4.314 4.340 -0.001 0.000 0.227 63 L C 1.584 178.460 176.870 0.010 0.000 1.146 63 L CA 1.470 56.309 54.840 -0.003 0.000 0.858 63 L CB -0.289 41.775 42.059 0.009 0.000 0.969 63 L HN 0.302 nan 8.230 nan 0.000 0.451 64 T N -5.800 108.757 114.554 0.005 0.000 3.337 64 T HA 0.376 4.725 4.350 -0.001 0.000 0.299 64 T C 0.654 175.366 174.700 0.020 0.000 0.998 64 T CA 0.509 62.625 62.100 0.026 0.000 0.948 64 T CB 0.006 68.903 68.868 0.048 0.000 1.170 64 T HN 0.176 nan 8.240 nan 0.000 0.508 65 E N 1.616 121.818 120.200 0.004 0.000 2.476 65 E HA -0.328 4.021 4.350 -0.001 0.000 0.251 65 E C 0.701 177.302 176.600 0.002 0.000 1.130 65 E CA 1.080 57.482 56.400 0.003 0.000 0.736 65 E CB -3.018 26.691 29.700 0.014 0.000 1.298 65 E HN 0.763 nan 8.360 nan 0.000 0.400 66 N N -3.328 115.363 118.700 -0.016 0.000 2.909 66 N HA -0.244 4.496 4.740 -0.001 0.000 0.242 66 N C 1.606 177.125 175.510 0.015 0.000 0.975 66 N CA 1.927 54.967 53.050 -0.017 0.000 0.921 66 N CB -1.476 37.007 38.487 -0.007 0.000 1.112 66 N HN 1.400 nan 8.380 nan 0.000 0.581 67 G N 0.334 109.157 108.800 0.037 0.000 2.422 67 G HA2 -0.041 3.918 3.960 -0.001 0.000 0.218 67 G HA3 -0.041 3.918 3.960 -0.001 0.000 0.218 67 G C 1.606 176.580 174.900 0.124 0.000 1.146 67 G CA 1.665 46.814 45.100 0.082 0.000 0.769 67 G HN 0.550 nan 8.290 nan 0.000 0.547 68 A N 0.831 123.716 122.820 0.107 0.000 1.958 68 A HA -0.153 4.167 4.320 -0.001 0.000 0.221 68 A C 2.178 179.877 177.584 0.193 0.000 1.178 68 A CA 2.401 54.561 52.037 0.205 0.000 0.642 68 A CB -0.420 18.568 19.000 -0.020 0.000 0.816 68 A HN 0.408 nan 8.150 nan 0.000 0.453 69 E N 0.701 120.953 120.200 0.087 0.000 2.110 69 E HA -0.138 4.212 4.350 -0.001 0.000 0.193 69 E C 2.262 178.972 176.600 0.184 0.000 0.988 69 E CA 1.829 58.321 56.400 0.154 0.000 0.804 69 E CB -0.354 29.397 29.700 0.085 0.000 0.745 69 E HN 0.705 nan 8.360 nan 0.000 0.458 70 S N -0.996 114.806 115.700 0.170 0.000 2.406 70 S HA -0.068 4.401 4.470 -0.001 0.000 0.228 70 S C 2.131 176.880 174.600 0.247 0.000 1.020 70 S CA 0.941 59.244 58.200 0.171 0.000 0.965 70 S CB -0.485 62.796 63.200 0.136 0.000 0.798 70 S HN 0.111 nan 8.310 nan 0.000 0.488 71 V N 2.118 122.227 119.914 0.325 0.000 2.358 71 V HA -0.095 4.024 4.120 -0.001 0.000 0.246 71 V C 2.476 178.952 176.094 0.637 0.000 1.047 71 V CA 1.632 64.201 62.300 0.448 0.000 1.035 71 V CB -0.974 31.117 31.823 0.446 0.000 0.658 71 V HN 0.474 nan 8.190 nan 0.000 0.452 72 L N 0.515 122.104 121.223 0.610 0.000 2.012 72 L HA -0.222 4.117 4.340 -0.001 0.000 0.210 72 L C 2.457 179.547 176.870 0.367 0.000 1.073 72 L CA 2.417 57.551 54.840 0.490 0.000 0.748 72 L CB -0.955 41.193 42.059 0.149 0.000 0.891 72 L HN 0.396 nan 8.230 nan 0.000 0.431 73 Q N -0.738 119.219 119.800 0.261 0.000 2.135 73 Q HA -0.150 4.189 4.340 -0.001 0.000 0.204 73 Q C 2.018 178.143 176.000 0.208 0.000 0.981 73 Q CA 2.330 58.243 55.803 0.183 0.000 0.856 73 Q CB -0.530 28.281 28.738 0.121 0.000 0.902 73 Q HN 0.458 nan 8.270 nan 0.000 0.425 74 V N 0.040 120.104 119.914 0.251 0.000 2.295 74 V HA -0.231 3.888 4.120 -0.001 0.000 0.246 74 V C 1.907 178.159 176.094 0.262 0.000 1.049 74 V CA 1.962 64.408 62.300 0.243 0.000 1.024 74 V CB -0.731 31.215 31.823 0.205 0.000 0.648 74 V HN 0.331 nan 8.190 nan 0.000 0.447 75 F N -0.076 120.040 119.950 0.276 0.000 2.171 75 F HA -0.116 4.410 4.527 -0.002 0.000 0.300 75 F C 2.648 178.558 175.800 0.183 0.000 1.090 75 F CA 1.387 59.526 58.000 0.232 0.000 1.293 75 F CB -0.367 38.768 39.000 0.226 0.000 1.013 75 F HN -0.042 nan 8.300 nan 0.000 0.486 76 R N 0.434 121.136 120.500 0.336 0.000 2.092 76 R HA -0.115 4.224 4.340 -0.001 0.000 0.231 76 R C 1.976 178.386 176.300 0.182 0.000 1.119 76 R CA 1.269 57.491 56.100 0.204 0.000 0.970 76 R CB -0.556 29.828 30.300 0.140 0.000 0.864 76 R HN 0.410 nan 8.270 nan 0.000 0.440 77 E N 0.006 120.339 120.200 0.222 0.000 2.158 77 E HA -0.041 4.308 4.350 -0.001 0.000 0.191 77 E C 1.924 178.771 176.600 0.412 0.000 0.982 77 E CA 0.772 57.316 56.400 0.241 0.000 0.823 77 E CB 0.041 29.810 29.700 0.115 0.000 0.766 77 E HN 0.269 nan 8.360 nan 0.000 0.468 78 A N 1.849 124.931 122.820 0.436 0.000 1.873 78 A HA -0.226 4.094 4.320 -0.001 0.000 0.215 78 A C 2.055 179.672 177.584 0.055 0.000 1.186 78 A CA 1.514 53.658 52.037 0.179 0.000 0.616 78 A CB -0.354 18.652 19.000 0.010 0.000 0.823 78 A HN 0.043 nan 8.150 nan 0.000 0.442 79 K N -0.318 120.131 120.400 0.082 0.000 2.044 79 K HA -0.175 4.144 4.320 -0.001 0.000 0.210 79 K C 2.145 178.762 176.600 0.027 0.000 1.049 79 K CA 1.436 57.739 56.287 0.026 0.000 0.927 79 K CB -0.349 32.194 32.500 0.073 0.000 0.713 79 K HN 0.382 nan 8.250 nan 0.000 0.443 80 A N 1.166 124.031 122.820 0.075 0.000 1.972 80 A HA -0.162 4.157 4.320 -0.001 0.000 0.219 80 A C 1.711 179.334 177.584 0.064 0.000 1.169 80 A CA 1.510 53.586 52.037 0.065 0.000 0.635 80 A CB -0.347 18.699 19.000 0.077 0.000 0.810 80 A HN 0.429 nan 8.150 nan 0.000 0.446 81 E N -1.725 118.534 120.200 0.098 0.000 2.482 81 E HA 0.132 4.481 4.350 -0.001 0.000 0.196 81 E C 1.083 177.690 176.600 0.012 0.000 1.047 81 E CA 0.497 56.950 56.400 0.089 0.000 0.869 81 E CB -0.062 29.745 29.700 0.179 0.000 0.836 81 E HN 0.772 nan 8.360 nan 0.000 0.520 82 G N 0.697 109.478 108.800 -0.032 0.000 2.183 82 G HA2 -0.205 3.755 3.960 -0.001 0.000 0.168 82 G HA3 -0.205 3.755 3.960 -0.001 0.000 0.168 82 G C 0.189 174.986 174.900 -0.171 0.000 1.008 82 G CA -0.283 44.773 45.100 -0.073 0.000 0.677 82 G HN 0.221 nan 8.290 nan 0.000 0.498 83 C N 1.619 120.755 119.300 -0.274 0.000 2.629 83 C HA 0.427 4.887 4.460 -0.001 0.000 0.410 83 C C 0.856 175.550 174.990 -0.493 0.000 1.339 83 C CA -0.383 58.254 59.018 -0.635 0.000 1.810 83 C CB 0.592 27.794 27.740 -0.896 0.000 2.549 83 C HN 0.473 nan 8.230 nan 0.000 0.589 84 D N 3.493 123.620 120.400 -0.454 0.000 2.489 84 D HA 0.215 4.854 4.640 -0.001 0.000 0.237 84 D C -0.158 176.110 176.300 -0.052 0.000 1.212 84 D CA 0.328 54.236 54.000 -0.154 0.000 1.058 84 D CB -0.225 40.558 40.800 -0.028 0.000 1.098 84 D HN 0.462 nan 8.370 nan 0.000 0.509 85 I N 2.028 122.574 120.570 -0.041 0.000 2.389 85 I HA 0.161 4.331 4.170 -0.001 0.000 0.288 85 I C 0.230 176.388 176.117 0.068 0.000 0.999 85 I CA -0.679 60.673 61.300 0.086 0.000 1.129 85 I CB 2.075 40.163 38.000 0.147 0.000 1.288 85 I HN -0.075 nan 8.210 nan 0.000 0.444 86 T N 7.201 121.798 114.554 0.071 0.000 2.733 86 T HA 0.533 4.882 4.350 -0.001 0.000 0.294 86 T C 0.009 174.731 174.700 0.036 0.000 0.956 86 T CA -0.209 61.916 62.100 0.042 0.000 0.987 86 T CB 0.481 69.368 68.868 0.032 0.000 0.920 86 T HN 0.270 nan 8.240 nan 0.000 0.470 87 I N 4.402 124.985 120.570 0.022 0.000 2.321 87 I HA 0.423 4.592 4.170 -0.001 0.000 0.291 87 I C -0.152 175.954 176.117 -0.018 0.000 0.998 87 I CA -0.669 60.632 61.300 0.001 0.000 1.227 87 I CB 1.159 39.161 38.000 0.003 0.000 1.368 87 I HN 0.464 nan 8.210 nan 0.000 0.466 88 I N 7.368 127.934 120.570 -0.007 0.000 2.354 88 I HA 0.297 4.466 4.170 -0.001 0.000 0.286 88 I C -0.417 175.699 176.117 -0.002 0.000 1.007 88 I CA -0.411 60.885 61.300 -0.007 0.000 1.167 88 I CB 0.996 39.005 38.000 0.014 0.000 1.320 88 I HN 0.344 nan 8.210 nan 0.000 0.458 89 L N 5.924 127.093 121.223 -0.089 0.000 2.270 89 L HA 0.378 4.718 4.340 -0.001 0.000 0.286 89 L C 0.372 177.210 176.870 -0.055 0.000 1.059 89 L CA 0.116 54.854 54.840 -0.170 0.000 0.839 89 L CB 0.941 42.731 42.059 -0.447 0.000 1.221 89 L HN 0.592 nan 8.230 nan 0.000 0.431 90 S N 0.000 115.727 115.700 0.045 0.000 2.498 90 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 90 S CA 0.000 58.235 58.200 0.059 0.000 1.107 90 S CB 0.000 63.240 63.200 0.067 0.000 0.593 90 S HN 0.000 nan 8.310 nan 0.000 0.517