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 2q4q_1_B DATA FIRST_RESID 1 DATA SEQUENCE STSPEIASLS WGQXKVKGSN TTYKDCKVWP GGSRTWDXXX XXXXXXXGVQ DATA SEQUENCE PADVKEVVEK GVQTLVIGRG XSEALKVPSS TVEYLKKHGI DVRVLQTEQA DATA SEQUENCE VKEYNALVAQ GVRVGGVFHS TC 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.645 174.600 0.075 0.000 1.055 1 S CA 0.000 58.243 58.200 0.072 0.000 1.107 1 S CB 0.000 63.263 63.200 0.105 0.000 0.593 2 T N 0.332 114.923 114.554 0.062 0.000 2.852 2 T HA 0.735 5.085 4.350 -0.000 0.000 0.281 2 T C 0.214 174.953 174.700 0.066 0.000 0.993 2 T CA -0.779 61.352 62.100 0.051 0.000 0.933 2 T CB 0.757 69.640 68.868 0.025 0.000 1.187 2 T HN 0.382 nan 8.240 nan 0.000 0.559 3 S N 2.874 118.602 115.700 0.046 0.000 2.480 3 S HA 0.494 4.963 4.470 -0.000 0.000 0.286 3 S C -2.236 172.392 174.600 0.047 0.000 1.180 3 S CA -0.952 57.291 58.200 0.072 0.000 1.075 3 S CB 0.657 63.882 63.200 0.041 0.000 0.996 3 S HN 0.666 nan 8.310 nan 0.000 0.487 4 P HA 0.183 nan 4.420 nan 0.000 0.279 4 P C -0.717 176.641 177.300 0.097 0.000 1.239 4 P CA -0.632 62.498 63.100 0.051 0.000 0.789 4 P CB 0.480 32.187 31.700 0.011 0.000 0.933 5 E N 3.212 123.438 120.200 0.043 0.000 2.299 5 E HA 0.204 4.554 4.350 -0.000 0.000 0.272 5 E C -0.189 176.441 176.600 0.051 0.000 1.043 5 E CA -0.561 55.865 56.400 0.043 0.000 0.895 5 E CB 0.164 29.866 29.700 0.003 0.000 1.011 5 E HN 0.361 nan 8.360 nan 0.000 0.432 6 I N 3.597 124.216 120.570 0.082 0.000 2.662 6 I HA -0.091 4.079 4.170 -0.000 0.000 0.285 6 I C 1.306 177.402 176.117 -0.035 0.000 1.161 6 I CA 0.080 61.356 61.300 -0.039 0.000 1.415 6 I CB 0.857 38.770 38.000 -0.145 0.000 1.385 6 I HN 0.819 nan 8.210 nan 0.000 0.552 7 A N 5.358 128.156 122.820 -0.038 0.000 1.854 7 A HA -0.006 4.314 4.320 -0.000 0.000 0.214 7 A C 0.909 178.478 177.584 -0.026 0.000 1.192 7 A CA 1.396 53.420 52.037 -0.021 0.000 0.611 7 A CB -0.066 18.928 19.000 -0.010 0.000 0.832 7 A HN 0.739 nan 8.150 nan 0.000 0.442 8 S N -2.047 113.630 115.700 -0.039 0.000 2.537 8 S HA 0.587 5.056 4.470 -0.000 0.000 0.270 8 S C -1.322 173.248 174.600 -0.050 0.000 1.142 8 S CA -0.605 57.575 58.200 -0.032 0.000 0.870 8 S CB 1.362 64.554 63.200 -0.013 0.000 1.112 8 S HN 0.975 nan 8.310 nan 0.000 0.466 9 L N 2.569 123.770 121.223 -0.037 0.000 2.406 9 L HA 0.831 5.171 4.340 -0.000 0.000 0.270 9 L C -0.553 176.316 176.870 -0.001 0.000 0.982 9 L CA 0.224 55.039 54.840 -0.041 0.000 0.843 9 L CB 1.587 43.617 42.059 -0.050 0.000 1.225 9 L HN 1.096 nan 8.230 nan 0.000 0.412 10 S N 3.351 119.054 115.700 0.006 0.000 2.599 10 S HA 0.461 4.931 4.470 -0.000 0.000 0.287 10 S C -0.766 173.877 174.600 0.072 0.000 1.105 10 S CA -0.810 57.426 58.200 0.060 0.000 0.899 10 S CB 1.117 64.355 63.200 0.063 0.000 1.100 10 S HN 0.763 nan 8.310 nan 0.000 0.482 11 W N 2.450 123.733 121.300 -0.028 0.000 2.534 11 W HA 0.238 4.898 4.660 0.000 0.000 0.340 11 W C 1.041 177.530 176.519 -0.050 0.000 1.352 11 W CA 1.932 59.253 57.345 -0.041 0.000 1.305 11 W CB -0.833 28.608 29.460 -0.033 0.000 1.299 11 W HN 1.641 nan 8.180 nan 0.000 0.572 12 G N 3.969 112.453 108.800 -0.527 0.000 2.305 12 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.287 12 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.287 12 G C -0.214 174.615 174.900 -0.119 0.000 1.036 12 G CA 0.817 45.708 45.100 -0.348 0.000 0.887 12 G HN 0.766 nan 8.290 nan 0.000 0.505 16 V N 2.792 122.776 119.914 0.116 0.000 2.347 16 V HA 0.245 4.365 4.120 -0.000 0.000 0.280 16 V C 0.068 176.181 176.094 0.033 0.000 1.021 16 V CA -0.835 61.482 62.300 0.029 0.000 0.847 16 V CB 1.293 33.110 31.823 -0.010 0.000 0.990 16 V HN 0.552 nan 8.190 nan 0.000 0.444 17 K N 3.411 123.816 120.400 0.008 0.000 2.511 17 K HA 0.376 4.696 4.320 -0.000 0.000 0.280 17 K C 0.970 177.577 176.600 0.011 0.000 1.008 17 K CA 1.444 57.736 56.287 0.009 0.000 1.050 17 K CB 0.014 32.518 32.500 0.006 0.000 0.889 17 K HN 1.173 nan 8.250 nan 0.000 0.484 18 G N 1.577 110.384 108.800 0.011 0.000 2.167 18 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.194 18 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.194 18 G C -0.275 174.635 174.900 0.017 0.000 1.027 18 G CA 0.060 45.168 45.100 0.013 0.000 0.717 18 G HN 0.769 nan 8.290 nan 0.000 0.501 19 S N -1.349 114.359 115.700 0.013 0.000 2.537 19 S HA 0.602 5.071 4.470 -0.000 0.000 0.271 19 S C 0.769 175.353 174.600 -0.026 0.000 1.148 19 S CA 0.454 58.655 58.200 0.003 0.000 0.868 19 S CB 1.467 64.683 63.200 0.027 0.000 1.115 19 S HN 0.516 nan 8.310 nan 0.000 0.461 20 N N 2.161 120.837 118.700 -0.040 0.000 2.083 20 N HA -0.048 4.692 4.740 -0.000 0.000 0.190 20 N C 1.308 176.769 175.510 -0.082 0.000 1.047 20 N CA 2.567 55.587 53.050 -0.049 0.000 0.845 20 N CB -0.770 37.694 38.487 -0.038 0.000 1.025 20 N HN 0.837 nan 8.380 nan 0.000 0.428 21 T N -2.464 112.014 114.554 -0.127 0.000 4.483 21 T HA 0.172 4.522 4.350 -0.000 0.000 0.446 21 T C 1.069 175.631 174.700 -0.230 0.000 1.072 21 T CA 0.914 62.907 62.100 -0.178 0.000 1.041 21 T CB -0.705 68.022 68.868 -0.235 0.000 1.422 21 T HN 0.538 nan 8.240 nan 0.000 0.476 22 T N -3.118 111.238 114.554 -0.331 0.000 2.551 22 T HA 0.670 5.020 4.350 -0.000 0.000 0.249 22 T C -1.711 172.644 174.700 -0.576 0.000 0.851 22 T CA -0.910 61.012 62.100 -0.298 0.000 1.149 22 T CB 0.716 69.505 68.868 -0.132 0.000 1.456 22 T HN 0.716 nan 8.240 nan 0.000 0.514 23 Y N -1.256 119.020 120.300 -0.040 0.000 2.620 23 Y HA 0.593 5.143 4.550 -0.000 0.000 0.331 23 Y C 0.520 176.393 175.900 -0.044 0.000 1.173 23 Y CA -1.138 56.939 58.100 -0.039 0.000 1.076 23 Y CB 2.302 40.727 38.460 -0.057 0.000 1.336 23 Y HN 0.801 nan 8.280 nan 0.000 0.459 24 K N 0.008 120.505 120.400 0.161 0.000 2.353 24 K HA 0.230 4.550 4.320 -0.000 0.000 0.206 24 K C -0.840 175.772 176.600 0.020 0.000 1.191 24 K CA 0.459 56.768 56.287 0.037 0.000 0.897 24 K CB 0.606 33.108 32.500 0.004 0.000 1.283 24 K HN 0.637 nan 8.250 nan 0.000 0.477 25 D N 0.335 120.787 120.400 0.086 0.000 2.649 25 D HA 0.324 4.964 4.640 -0.000 0.000 0.249 25 D C -1.331 175.067 176.300 0.164 0.000 1.112 25 D CA -0.402 53.672 54.000 0.123 0.000 0.850 25 D CB 1.754 42.602 40.800 0.080 0.000 1.399 25 D HN 0.363 nan 8.370 nan 0.000 0.503 26 C N 0.567 119.943 119.300 0.127 0.000 3.171 26 C HA 0.763 5.223 4.460 -0.000 0.000 0.308 26 C C -1.158 173.837 174.990 0.008 0.000 1.334 26 C CA -0.983 57.950 59.018 -0.142 0.000 1.473 26 C CB 1.512 28.802 27.740 -0.749 0.000 1.866 26 C HN 0.536 nan 8.230 nan 0.000 0.465 27 K N 1.821 122.112 120.400 -0.182 0.000 2.675 27 K HA 0.517 4.837 4.320 -0.000 0.000 0.224 27 K C -0.713 175.663 176.600 -0.373 0.000 1.003 27 K CA -0.215 55.979 56.287 -0.155 0.000 1.034 27 K CB 1.933 34.373 32.500 -0.100 0.000 1.218 27 K HN 0.735 nan 8.250 nan 0.000 0.507 28 V N 3.173 122.869 119.914 -0.363 0.000 2.686 28 V HA 0.621 4.741 4.120 -0.000 0.000 0.295 28 V C -1.231 174.744 176.094 -0.198 0.000 1.057 28 V CA 0.017 61.999 62.300 -0.531 0.000 1.012 28 V CB 0.271 31.843 31.823 -0.418 0.000 1.006 28 V HN 0.742 nan 8.190 nan 0.000 0.477 29 W N 2.977 124.291 121.300 0.024 0.000 2.961 29 W HA 0.696 5.356 4.660 -0.000 0.000 0.368 29 W C -3.166 173.388 176.519 0.058 0.000 1.213 29 W CA -2.762 54.607 57.345 0.041 0.000 1.173 29 W CB 0.019 29.478 29.460 -0.002 0.000 1.487 29 W HN 0.314 nan 8.180 nan 0.000 0.585 30 P HA 0.258 nan 4.420 nan 0.000 0.258 30 P C 0.810 178.334 177.300 0.372 0.000 1.214 30 P CA 2.490 65.760 63.100 0.283 0.000 0.872 30 P CB 0.124 31.930 31.700 0.177 0.000 0.890 31 G N 2.279 111.239 108.800 0.266 0.000 2.278 31 G HA2 0.010 3.970 3.960 -0.000 0.000 0.210 31 G HA3 0.010 3.970 3.960 -0.000 0.000 0.210 31 G C 0.338 175.371 174.900 0.223 0.000 1.000 31 G CA -0.216 45.035 45.100 0.251 0.000 0.635 31 G HN 0.886 nan 8.290 nan 0.000 0.495 32 G N -1.317 107.499 108.800 0.026 0.000 2.435 32 G HA2 0.871 4.831 3.960 -0.000 0.000 0.296 32 G HA3 0.871 4.831 3.960 -0.000 0.000 0.296 32 G C -0.464 173.566 174.900 -1.449 0.000 1.240 32 G CA 1.105 45.987 45.100 -0.363 0.000 0.872 32 G HN 1.957 nan 8.290 nan 0.000 0.480 33 S N -1.551 113.341 115.700 -1.346 0.000 2.727 33 S HA 0.859 5.329 4.470 -0.000 0.000 0.278 33 S C -1.115 172.988 174.600 -0.828 0.000 1.186 33 S CA -0.752 56.511 58.200 -1.562 0.000 0.836 33 S CB 2.448 65.113 63.200 -0.891 0.000 1.186 33 S HN 1.041 nan 8.310 nan 0.000 0.499 34 R N -0.354 119.881 120.500 -0.442 0.000 2.561 34 R HA 0.441 4.781 4.340 -0.000 0.000 0.266 34 R C -1.414 174.995 176.300 0.182 0.000 1.091 34 R CA -0.330 55.848 56.100 0.131 0.000 0.927 34 R CB 2.000 32.540 30.300 0.400 0.000 1.240 34 R HN 0.792 nan 8.270 nan 0.000 0.449 35 T N 4.192 119.014 114.554 0.446 0.000 3.826 35 T HA -0.042 4.308 4.350 -0.000 0.000 0.239 35 T C -0.089 174.803 174.700 0.319 0.000 1.007 35 T CA 0.098 62.455 62.100 0.428 0.000 1.171 35 T CB -0.581 68.492 68.868 0.341 0.000 1.153 35 T HN 0.289 nan 8.240 nan 0.000 0.854 36 W N 3.840 125.188 121.300 0.078 0.000 2.377 36 W HA 0.126 4.786 4.660 0.000 0.000 0.341 36 W C -0.389 176.169 176.519 0.064 0.000 1.240 36 W CA -0.125 57.259 57.345 0.066 0.000 1.311 36 W CB 0.039 29.523 29.460 0.040 0.000 1.175 36 W HN 0.463 nan 8.180 nan 0.000 0.571 49 V N 2.220 122.202 119.914 0.113 0.000 2.621 49 V HA 0.035 4.154 4.120 -0.000 0.000 0.300 49 V C 0.324 176.455 176.094 0.062 0.000 1.031 49 V CA 0.363 62.767 62.300 0.174 0.000 1.210 49 V CB 0.102 32.008 31.823 0.139 0.000 0.864 49 V HN 0.661 nan 8.190 nan 0.000 0.477 50 Q N 7.592 127.419 119.800 0.046 0.000 2.306 50 Q HA 0.394 4.734 4.340 -0.000 0.000 0.269 50 Q C -1.537 174.401 176.000 -0.104 0.000 1.053 50 Q CA -2.140 53.644 55.803 -0.031 0.000 0.879 50 Q CB 1.230 29.950 28.738 -0.032 0.000 1.344 50 Q HN 0.343 nan 8.270 nan 0.000 0.464 51 P HA -0.224 nan 4.420 nan 0.000 0.216 51 P C 0.893 177.980 177.300 -0.355 0.000 1.150 51 P CA 2.023 64.826 63.100 -0.494 0.000 0.843 51 P CB 0.095 31.117 31.700 -1.131 0.000 0.787 52 A N 0.845 123.514 122.820 -0.252 0.000 1.917 52 A HA -0.244 4.076 4.320 -0.000 0.000 0.219 52 A C 2.134 179.662 177.584 -0.094 0.000 1.182 52 A CA 2.240 54.192 52.037 -0.142 0.000 0.633 52 A CB -1.420 17.534 19.000 -0.077 0.000 0.819 52 A HN 0.142 nan 8.150 nan 0.000 0.448 53 D N -0.385 119.964 120.400 -0.084 0.000 2.149 53 D HA -0.126 4.514 4.640 -0.000 0.000 0.198 53 D C 1.971 178.102 176.300 -0.282 0.000 0.990 53 D CA 2.110 56.008 54.000 -0.169 0.000 0.839 53 D CB -0.226 40.482 40.800 -0.153 0.000 0.948 53 D HN 0.517 nan 8.370 nan 0.000 0.460 54 V N -1.321 118.490 119.914 -0.171 0.000 3.650 54 V HA 0.111 4.231 4.120 -0.000 0.000 0.271 54 V C 2.059 178.143 176.094 -0.017 0.000 1.281 54 V CA 0.270 62.502 62.300 -0.113 0.000 1.120 54 V CB -0.108 31.689 31.823 -0.043 0.000 0.856 54 V HN -0.069 nan 8.190 nan 0.000 0.443 55 K N 1.443 121.849 120.400 0.010 0.000 2.057 55 K HA -0.243 4.077 4.320 -0.000 0.000 0.207 55 K C 2.182 178.731 176.600 -0.084 0.000 1.049 55 K CA 1.976 58.278 56.287 0.025 0.000 0.931 55 K CB -0.172 32.336 32.500 0.014 0.000 0.714 55 K HN 0.653 nan 8.250 nan 0.000 0.440 56 E N 0.066 120.193 120.200 -0.121 0.000 2.267 56 E HA -0.163 4.187 4.350 -0.000 0.000 0.197 56 E C 1.540 177.976 176.600 -0.274 0.000 0.998 56 E CA 1.014 57.275 56.400 -0.231 0.000 0.830 56 E CB 0.218 29.787 29.700 -0.218 0.000 0.751 56 E HN 0.173 nan 8.360 nan 0.000 0.491 57 V N -0.214 119.638 119.914 -0.102 0.000 2.379 57 V HA -0.156 3.964 4.120 -0.000 0.000 0.243 57 V C 2.290 178.344 176.094 -0.065 0.000 1.035 57 V CA 1.030 63.329 62.300 -0.002 0.000 1.035 57 V CB 0.039 31.888 31.823 0.044 0.000 0.673 57 V HN 0.174 nan 8.190 nan 0.000 0.457 58 V N 0.465 120.316 119.914 -0.105 0.000 2.469 58 V HA -0.294 3.826 4.120 -0.000 0.000 0.251 58 V C 2.382 178.382 176.094 -0.156 0.000 1.064 58 V CA 2.055 64.257 62.300 -0.164 0.000 1.066 58 V CB -0.817 30.823 31.823 -0.304 0.000 0.667 58 V HN 0.648 nan 8.190 nan 0.000 0.461 59 E N -0.081 120.022 120.200 -0.161 0.000 2.017 59 E HA -0.203 4.146 4.350 -0.000 0.000 0.193 59 E C 2.234 178.751 176.600 -0.138 0.000 0.997 59 E CA 1.025 57.332 56.400 -0.154 0.000 0.804 59 E CB -0.251 29.336 29.700 -0.188 0.000 0.757 59 E HN 0.389 nan 8.360 nan 0.000 0.448 60 K N 0.097 120.390 120.400 -0.179 0.000 2.293 60 K HA -0.103 4.216 4.320 -0.000 0.000 0.204 60 K C 0.737 177.314 176.600 -0.039 0.000 1.045 60 K CA 1.028 57.240 56.287 -0.124 0.000 0.933 60 K CB -0.643 31.785 32.500 -0.120 0.000 0.736 60 K HN 0.353 nan 8.250 nan 0.000 0.463 61 G N 0.963 109.738 108.800 -0.041 0.000 3.313 61 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.563 61 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.563 61 G C -0.276 174.631 174.900 0.012 0.000 1.037 61 G CA 0.015 45.104 45.100 -0.018 0.000 0.848 61 G HN 0.298 nan 8.290 nan 0.000 0.416 62 V N 0.167 120.085 119.914 0.007 0.000 3.040 62 V HA 0.854 4.974 4.120 -0.000 0.000 0.312 62 V C 0.977 177.078 176.094 0.011 0.000 1.115 62 V CA 0.097 62.413 62.300 0.027 0.000 0.998 62 V CB 1.990 33.843 31.823 0.051 0.000 1.042 62 V HN 0.892 nan 8.190 nan 0.000 0.433 63 Q N 0.826 120.636 119.800 0.016 0.000 2.324 63 Q HA 0.270 4.609 4.340 -0.000 0.000 0.207 63 Q C 0.335 176.340 176.000 0.008 0.000 0.928 63 Q CA 0.979 56.786 55.803 0.007 0.000 0.890 63 Q CB 0.669 29.410 28.738 0.005 0.000 1.001 63 Q HN 0.941 nan 8.270 nan 0.000 0.517 64 T N 0.664 115.230 114.554 0.020 0.000 2.876 64 T HA 0.554 4.904 4.350 -0.000 0.000 0.289 64 T C -1.547 173.181 174.700 0.046 0.000 1.014 64 T CA -0.583 61.532 62.100 0.025 0.000 0.986 64 T CB 1.856 70.740 68.868 0.026 0.000 1.021 64 T HN 0.221 nan 8.240 nan 0.000 0.458 65 L N 3.069 124.309 121.223 0.028 0.000 2.406 65 L HA 0.719 5.059 4.340 -0.000 0.000 0.272 65 L C -1.309 175.554 176.870 -0.012 0.000 0.980 65 L CA -0.778 54.072 54.840 0.017 0.000 0.831 65 L CB 1.265 43.310 42.059 -0.024 0.000 1.253 65 L HN 0.424 nan 8.230 nan 0.000 0.406 66 V N 6.111 126.016 119.914 -0.016 0.000 2.427 66 V HA 0.412 4.531 4.120 -0.000 0.000 0.286 66 V C 0.156 176.045 176.094 -0.342 0.000 1.034 66 V CA -0.292 61.954 62.300 -0.090 0.000 0.893 66 V CB 1.635 33.495 31.823 0.062 0.000 0.982 66 V HN 0.553 nan 8.190 nan 0.000 0.452 67 I N 4.061 124.471 120.570 -0.268 0.000 2.354 67 I HA 0.425 4.595 4.170 -0.000 0.000 0.286 67 I C 0.870 176.834 176.117 -0.255 0.000 1.007 67 I CA -0.182 60.928 61.300 -0.316 0.000 1.167 67 I CB 1.499 39.399 38.000 -0.166 0.000 1.320 67 I HN 0.738 nan 8.210 nan 0.000 0.458 68 G N 5.428 114.006 108.800 -0.370 0.000 2.546 68 G HA2 0.267 4.227 3.960 -0.000 0.000 0.320 68 G HA3 0.267 4.227 3.960 -0.000 0.000 0.320 68 G C 0.723 175.644 174.900 0.035 0.000 0.984 68 G CA -0.656 44.388 45.100 -0.093 0.000 1.183 68 G HN 0.821 nan 8.290 nan 0.000 0.443 69 R N 2.343 122.869 120.500 0.044 0.000 2.541 69 R HA 0.504 4.844 4.340 -0.000 0.000 0.245 69 R C 0.877 177.245 176.300 0.113 0.000 1.154 69 R CA 0.129 56.273 56.100 0.073 0.000 1.179 69 R CB -0.234 30.089 30.300 0.039 0.000 1.189 69 R HN 0.830 nan 8.270 nan 0.000 0.526 73 E N 0.323 120.583 120.200 0.100 0.000 3.799 73 E HA -0.350 4.000 4.350 -0.000 0.000 0.320 73 E C 1.521 178.166 176.600 0.074 0.000 0.760 73 E CA 0.804 57.254 56.400 0.083 0.000 1.153 73 E CB -2.221 27.518 29.700 0.065 0.000 1.589 73 E HN 0.897 nan 8.360 nan 0.000 0.448 74 A N 1.152 124.023 122.820 0.085 0.000 1.893 74 A HA -0.219 4.101 4.320 -0.000 0.000 0.222 74 A C 1.295 178.896 177.584 0.028 0.000 1.309 74 A CA 1.872 53.947 52.037 0.064 0.000 0.681 74 A CB -0.531 18.520 19.000 0.084 0.000 0.842 74 A HN 0.330 nan 8.150 nan 0.000 0.468 75 L N 0.225 121.451 121.223 0.004 0.000 2.706 75 L HA 0.003 4.343 4.340 -0.000 0.000 0.282 75 L C 0.634 177.490 176.870 -0.023 0.000 1.219 75 L CA 0.945 55.742 54.840 -0.072 0.000 0.935 75 L CB -0.429 41.511 42.059 -0.199 0.000 1.204 75 L HN 0.476 nan 8.230 nan 0.000 0.491 76 K N 3.307 123.694 120.400 -0.022 0.000 2.138 76 K HA 0.501 4.821 4.320 -0.000 0.000 0.251 76 K C -1.204 175.401 176.600 0.008 0.000 1.015 76 K CA -0.610 55.676 56.287 -0.002 0.000 0.917 76 K CB 0.770 33.268 32.500 -0.003 0.000 1.021 76 K HN 0.474 nan 8.250 nan 0.000 0.485 77 V N 5.138 125.060 119.914 0.012 0.000 2.498 77 V HA 0.239 4.359 4.120 -0.000 0.000 0.283 77 V C -2.264 173.838 176.094 0.013 0.000 1.015 77 V CA -1.480 60.829 62.300 0.015 0.000 0.867 77 V CB 1.066 32.897 31.823 0.012 0.000 1.025 77 V HN 0.880 nan 8.190 nan 0.000 0.441 78 P HA 0.112 nan 4.420 nan 0.000 0.271 78 P C 1.115 178.426 177.300 0.017 0.000 1.220 78 P CA 0.107 63.213 63.100 0.011 0.000 0.768 78 P CB 1.396 33.100 31.700 0.006 0.000 0.848 79 S N 2.071 117.782 115.700 0.017 0.000 2.441 79 S HA -0.226 4.244 4.470 -0.000 0.000 0.242 79 S C 1.851 176.471 174.600 0.033 0.000 1.018 79 S CA 1.499 59.713 58.200 0.022 0.000 0.988 79 S CB -1.286 61.925 63.200 0.018 0.000 0.778 79 S HN 0.632 nan 8.310 nan 0.000 0.498 80 S N 2.043 117.760 115.700 0.029 0.000 2.353 80 S HA -0.201 4.268 4.470 -0.000 0.000 0.222 80 S C 1.939 176.581 174.600 0.070 0.000 1.035 80 S CA 1.707 59.929 58.200 0.037 0.000 1.025 80 S CB -1.856 61.351 63.200 0.011 0.000 0.902 80 S HN 0.543 nan 8.310 nan 0.000 0.440 81 T N 2.558 117.143 114.554 0.052 0.000 2.624 81 T HA -0.124 4.226 4.350 -0.000 0.000 0.268 81 T C 1.929 176.721 174.700 0.152 0.000 1.041 81 T CA 1.826 63.980 62.100 0.089 0.000 1.159 81 T CB -0.899 67.993 68.868 0.041 0.000 0.863 81 T HN 0.302 nan 8.240 nan 0.000 0.434 82 V N 1.707 121.671 119.914 0.084 0.000 2.255 82 V HA -0.162 3.958 4.120 -0.000 0.000 0.247 82 V C 2.641 178.781 176.094 0.075 0.000 1.051 82 V CA 1.715 64.052 62.300 0.063 0.000 1.018 82 V CB -0.589 31.255 31.823 0.034 0.000 0.641 82 V HN 0.424 nan 8.190 nan 0.000 0.445 83 E N -0.622 119.627 120.200 0.082 0.000 2.265 83 E HA -0.229 4.121 4.350 -0.000 0.000 0.196 83 E C 1.935 178.608 176.600 0.121 0.000 0.996 83 E CA 1.351 57.796 56.400 0.075 0.000 0.832 83 E CB -0.419 29.319 29.700 0.063 0.000 0.756 83 E HN 0.847 nan 8.360 nan 0.000 0.491 84 Y N 0.859 121.181 120.300 0.038 0.000 2.337 84 Y HA -0.041 4.508 4.550 -0.000 0.000 0.293 84 Y C 1.954 177.949 175.900 0.158 0.000 1.123 84 Y CA 0.944 59.094 58.100 0.084 0.000 1.201 84 Y CB -0.181 38.309 38.460 0.051 0.000 1.011 84 Y HN -0.078 nan 8.280 nan 0.000 0.545 85 L N 0.098 121.308 121.223 -0.022 0.000 2.044 85 L HA -0.140 4.200 4.340 -0.000 0.000 0.205 85 L C 2.211 179.050 176.870 -0.051 0.000 1.075 85 L CA 1.458 56.228 54.840 -0.118 0.000 0.747 85 L CB -0.507 41.530 42.059 -0.037 0.000 0.903 85 L HN 0.015 nan 8.230 nan 0.000 0.435 86 K N 0.316 120.704 120.400 -0.020 0.000 2.442 86 K HA -0.171 4.149 4.320 -0.000 0.000 0.198 86 K C 1.865 178.431 176.600 -0.057 0.000 1.042 86 K CA 0.648 56.919 56.287 -0.026 0.000 0.958 86 K CB -0.036 32.457 32.500 -0.012 0.000 0.766 86 K HN 0.162 nan 8.250 nan 0.000 0.474 87 K N 0.512 120.867 120.400 -0.075 0.000 2.525 87 K HA -0.080 4.240 4.320 -0.000 0.000 0.192 87 K C 0.060 176.380 176.600 -0.466 0.000 1.029 87 K CA 0.921 57.090 56.287 -0.198 0.000 1.029 87 K CB 0.194 32.611 32.500 -0.139 0.000 0.814 87 K HN 0.231 nan 8.250 nan 0.000 0.503 88 H N -1.585 117.379 119.070 -0.177 0.000 2.665 88 H HA 0.228 4.784 4.556 -0.000 0.000 0.248 88 H C 0.112 175.371 175.328 -0.114 0.000 1.175 88 H CA 0.188 56.137 56.048 -0.164 0.000 0.952 88 H CB 1.380 30.994 29.762 -0.246 0.000 1.883 88 H HN 0.288 nan 8.280 nan 0.000 0.623 89 G N 1.497 110.279 108.800 -0.030 0.000 2.356 89 G HA2 -0.298 3.661 3.960 -0.000 0.000 0.296 89 G HA3 -0.298 3.661 3.960 -0.000 0.000 0.296 89 G C -0.049 174.844 174.900 -0.012 0.000 1.022 89 G CA 0.343 45.429 45.100 -0.023 0.000 0.961 89 G HN 0.431 nan 8.290 nan 0.000 0.510 90 I N -0.053 120.509 120.570 -0.015 0.000 2.392 90 I HA 0.233 4.402 4.170 -0.000 0.000 0.295 90 I C 0.022 176.131 176.117 -0.013 0.000 0.985 90 I CA -0.848 60.442 61.300 -0.017 0.000 1.221 90 I CB 1.473 39.452 38.000 -0.034 0.000 1.366 90 I HN 0.016 nan 8.210 nan 0.000 0.467 91 D N 6.075 126.472 120.400 -0.006 0.000 2.338 91 D HA 0.183 4.822 4.640 -0.000 0.000 0.255 91 D C -0.775 175.524 176.300 -0.001 0.000 1.237 91 D CA -0.030 53.969 54.000 -0.002 0.000 0.883 91 D CB 1.100 41.901 40.800 0.002 0.000 1.087 91 D HN 0.054 nan 8.370 nan 0.000 0.485 92 V N 5.742 125.654 119.914 -0.004 0.000 2.427 92 V HA 0.458 4.578 4.120 -0.000 0.000 0.286 92 V C 0.368 176.460 176.094 -0.002 0.000 1.034 92 V CA -0.761 61.534 62.300 -0.007 0.000 0.893 92 V CB 1.608 33.425 31.823 -0.008 0.000 0.982 92 V HN 0.379 nan 8.190 nan 0.000 0.452 93 R N 3.523 124.020 120.500 -0.006 0.000 2.476 93 R HA 0.576 4.916 4.340 -0.000 0.000 0.305 93 R C -1.391 174.898 176.300 -0.018 0.000 0.965 93 R CA -0.617 55.483 56.100 0.001 0.000 0.867 93 R CB 1.905 32.218 30.300 0.021 0.000 1.176 93 R HN 0.462 nan 8.270 nan 0.000 0.447 94 V N 5.848 125.756 119.914 -0.009 0.000 2.304 94 V HA 0.463 4.582 4.120 -0.000 0.000 0.278 94 V C -0.079 176.017 176.094 0.003 0.000 1.018 94 V CA -0.474 61.817 62.300 -0.015 0.000 0.814 94 V CB 1.024 32.843 31.823 -0.007 0.000 1.021 94 V HN 0.530 nan 8.190 nan 0.000 0.440 95 L N 2.309 123.535 121.223 0.006 0.000 2.303 95 L HA 0.574 4.914 4.340 -0.000 0.000 0.256 95 L C 0.030 176.926 176.870 0.044 0.000 1.034 95 L CA -0.768 54.091 54.840 0.031 0.000 0.832 95 L CB 1.614 43.703 42.059 0.049 0.000 1.403 95 L HN 0.423 nan 8.230 nan 0.000 0.419 96 Q N 0.452 120.286 119.800 0.057 0.000 2.274 96 Q HA 0.016 4.356 4.340 -0.000 0.000 0.280 96 Q C 0.525 176.580 176.000 0.091 0.000 1.047 96 Q CA 0.482 56.327 55.803 0.070 0.000 0.907 96 Q CB 1.306 30.086 28.738 0.069 0.000 1.171 96 Q HN 0.809 nan 8.270 nan 0.000 0.381 97 T N 4.272 118.888 114.554 0.103 0.000 2.656 97 T HA -0.293 4.057 4.350 -0.000 0.000 0.262 97 T C 1.196 175.995 174.700 0.164 0.000 1.070 97 T CA 2.463 64.654 62.100 0.151 0.000 1.160 97 T CB -0.032 68.903 68.868 0.111 0.000 0.855 97 T HN 0.689 nan 8.240 nan 0.000 0.456 98 E N 0.756 121.021 120.200 0.108 0.000 2.023 98 E HA -0.185 4.165 4.350 -0.000 0.000 0.196 98 E C 2.599 179.262 176.600 0.104 0.000 1.003 98 E CA 1.331 57.786 56.400 0.091 0.000 0.809 98 E CB -0.244 29.500 29.700 0.075 0.000 0.755 98 E HN 0.609 nan 8.360 nan 0.000 0.449 99 Q N 0.359 120.217 119.800 0.096 0.000 2.152 99 Q HA -0.193 4.146 4.340 -0.000 0.000 0.206 99 Q C 2.222 178.299 176.000 0.128 0.000 0.985 99 Q CA 1.377 57.235 55.803 0.092 0.000 0.863 99 Q CB -0.267 28.515 28.738 0.074 0.000 0.904 99 Q HN 0.263 nan 8.270 nan 0.000 0.422 100 A N 0.366 123.283 122.820 0.161 0.000 1.940 100 A HA -0.149 4.171 4.320 -0.000 0.000 0.219 100 A C 2.329 180.153 177.584 0.401 0.000 1.176 100 A CA 1.450 53.628 52.037 0.234 0.000 0.631 100 A CB -0.606 18.515 19.000 0.202 0.000 0.814 100 A HN 0.225 nan 8.150 nan 0.000 0.446 101 V N -0.170 119.934 119.914 0.318 0.000 2.379 101 V HA -0.220 3.900 4.120 -0.000 0.000 0.245 101 V C 2.424 178.623 176.094 0.174 0.000 1.044 101 V CA 2.269 64.676 62.300 0.179 0.000 1.036 101 V CB -0.598 31.212 31.823 -0.022 0.000 0.664 101 V HN 0.543 nan 8.190 nan 0.000 0.453 102 K N 0.013 120.489 120.400 0.127 0.000 2.057 102 K HA -0.218 4.102 4.320 -0.000 0.000 0.206 102 K C 2.202 178.862 176.600 0.100 0.000 1.050 102 K CA 1.728 58.070 56.287 0.091 0.000 0.935 102 K CB -0.155 32.384 32.500 0.065 0.000 0.715 102 K HN 0.476 nan 8.250 nan 0.000 0.439 103 E N 0.187 120.463 120.200 0.127 0.000 2.077 103 E HA -0.239 4.110 4.350 -0.000 0.000 0.193 103 E C 1.894 178.572 176.600 0.130 0.000 0.989 103 E CA 1.163 57.629 56.400 0.110 0.000 0.800 103 E CB -0.131 29.637 29.700 0.114 0.000 0.746 103 E HN 0.346 nan 8.360 nan 0.000 0.452 104 Y N 1.167 121.530 120.300 0.106 0.000 2.181 104 Y HA -0.172 4.378 4.550 -0.000 0.000 0.288 104 Y C 1.793 177.725 175.900 0.053 0.000 1.146 104 Y CA 1.850 60.020 58.100 0.118 0.000 1.164 104 Y CB -0.153 38.458 38.460 0.251 0.000 0.982 104 Y HN 0.071 nan 8.280 nan 0.000 0.515 105 N N 0.469 119.179 118.700 0.017 0.000 2.396 105 N HA -0.093 4.647 4.740 -0.000 0.000 0.180 105 N C 1.862 177.305 175.510 -0.112 0.000 1.028 105 N CA 1.075 54.070 53.050 -0.092 0.000 0.893 105 N CB -0.404 38.097 38.487 0.024 0.000 0.967 105 N HN 0.552 nan 8.380 nan 0.000 0.440 106 A N 1.219 124.002 122.820 -0.062 0.000 1.872 106 A HA -0.008 4.312 4.320 -0.000 0.000 0.214 106 A C 2.334 179.869 177.584 -0.082 0.000 1.187 106 A CA 0.730 52.737 52.037 -0.050 0.000 0.614 106 A CB -0.654 18.337 19.000 -0.014 0.000 0.826 106 A HN 0.173 nan 8.150 nan 0.000 0.442 107 L N -0.324 120.833 121.223 -0.110 0.000 2.046 107 L HA -0.166 4.174 4.340 -0.000 0.000 0.208 107 L C 2.501 179.273 176.870 -0.164 0.000 1.077 107 L CA 1.120 55.889 54.840 -0.119 0.000 0.747 107 L CB -0.658 41.332 42.059 -0.115 0.000 0.896 107 L HN 0.244 nan 8.230 nan 0.000 0.432 108 V N 0.051 119.800 119.914 -0.276 0.000 2.358 108 V HA -0.260 3.860 4.120 -0.000 0.000 0.246 108 V C 2.754 178.764 176.094 -0.139 0.000 1.047 108 V CA 1.733 63.880 62.300 -0.255 0.000 1.035 108 V CB -0.884 30.713 31.823 -0.375 0.000 0.658 108 V HN 0.464 nan 8.190 nan 0.000 0.452 109 A N 0.991 123.740 122.820 -0.117 0.000 1.858 109 A HA -0.287 4.032 4.320 -0.000 0.000 0.216 109 A C 2.224 179.776 177.584 -0.054 0.000 1.190 109 A CA 1.919 53.915 52.037 -0.069 0.000 0.617 109 A CB -0.637 18.332 19.000 -0.052 0.000 0.827 109 A HN 0.740 nan 8.150 nan 0.000 0.443 110 Q N -0.984 118.784 119.800 -0.054 0.000 2.500 110 Q HA 0.287 4.627 4.340 -0.000 0.000 0.213 110 Q C 0.776 176.753 176.000 -0.039 0.000 0.974 110 Q CA 0.655 56.435 55.803 -0.039 0.000 0.918 110 Q CB -0.644 28.073 28.738 -0.033 0.000 0.980 110 Q HN 1.198 nan 8.270 nan 0.000 0.505 111 G N 0.020 108.789 108.800 -0.053 0.000 2.734 111 G HA2 -0.121 3.839 3.960 -0.000 0.000 0.277 111 G HA3 -0.121 3.839 3.960 -0.000 0.000 0.277 111 G C -0.552 174.323 174.900 -0.042 0.000 1.099 111 G CA -0.031 45.041 45.100 -0.046 0.000 1.218 111 G HN 0.229 nan 8.290 nan 0.000 0.554 112 V N 1.496 121.375 119.914 -0.058 0.000 3.040 112 V HA 0.593 4.712 4.120 -0.000 0.000 0.312 112 V C 0.760 176.832 176.094 -0.038 0.000 1.115 112 V CA -1.255 61.019 62.300 -0.043 0.000 0.998 112 V CB 2.155 33.950 31.823 -0.046 0.000 1.042 112 V HN 0.506 nan 8.190 nan 0.000 0.433 113 R N 1.405 121.899 120.500 -0.011 0.000 2.608 113 R HA 0.459 4.799 4.340 -0.000 0.000 0.277 113 R C -0.713 175.604 176.300 0.028 0.000 1.341 113 R CA 0.026 56.134 56.100 0.013 0.000 1.199 113 R CB 0.932 31.245 30.300 0.021 0.000 1.156 113 R HN 0.430 nan 8.270 nan 0.000 0.558 114 V N 1.530 121.462 119.914 0.030 0.000 2.715 114 V HA 0.862 4.982 4.120 -0.000 0.000 0.310 114 V C -0.047 176.203 176.094 0.260 0.000 1.054 114 V CA -0.369 61.984 62.300 0.089 0.000 0.928 114 V CB 1.956 33.778 31.823 -0.002 0.000 1.007 114 V HN 0.738 nan 8.190 nan 0.000 0.437 115 G N 2.611 111.579 108.800 0.280 0.000 2.818 115 G HA2 0.906 4.865 3.960 -0.000 0.000 0.286 115 G HA3 0.906 4.865 3.960 -0.000 0.000 0.286 115 G C -0.391 174.626 174.900 0.195 0.000 1.364 115 G CA -0.429 44.845 45.100 0.290 0.000 0.938 115 G HN 1.587 nan 8.290 nan 0.000 0.490 116 G N -2.243 106.574 108.800 0.029 0.000 2.368 116 G HA2 0.621 4.581 3.960 -0.000 0.000 0.293 116 G HA3 0.621 4.581 3.960 -0.000 0.000 0.293 116 G C -1.451 173.253 174.900 -0.327 0.000 1.467 116 G CA 0.276 45.242 45.100 -0.225 0.000 0.804 116 G HN 1.862 nan 8.290 nan 0.000 0.535 117 V N -1.832 117.678 119.914 -0.674 0.000 2.577 117 V HA 0.933 5.053 4.120 -0.000 0.000 0.303 117 V C -1.194 174.539 176.094 -0.601 0.000 1.042 117 V CA -1.176 60.791 62.300 -0.555 0.000 0.872 117 V CB 0.993 32.307 31.823 -0.848 0.000 0.998 117 V HN 0.689 nan 8.190 nan 0.000 0.423 118 F N 2.873 122.854 119.950 0.052 0.000 2.579 118 F HA 0.780 5.307 4.527 -0.000 0.000 0.324 118 F C -0.201 175.791 175.800 0.320 0.000 1.058 118 F CA -0.753 57.328 58.000 0.136 0.000 0.944 118 F CB 2.016 40.996 39.000 -0.033 0.000 1.245 118 F HN 0.846 nan 8.300 nan 0.000 0.477 119 H N -0.536 118.683 119.070 0.249 0.000 2.823 119 H HA 0.340 4.895 4.556 -0.001 0.000 0.332 119 H C -0.049 175.245 175.328 -0.057 0.000 0.980 119 H CA -0.990 55.087 56.048 0.049 0.000 1.286 119 H CB 1.694 31.449 29.762 -0.012 0.000 1.541 119 H HN 0.476 nan 8.280 nan 0.000 0.521 120 S N 2.106 117.538 115.700 -0.447 0.000 2.671 120 S HA 0.105 4.574 4.470 -0.000 0.000 0.220 120 S C 0.610 174.624 174.600 -0.976 0.000 0.951 120 S CA 0.286 58.179 58.200 -0.511 0.000 0.932 120 S CB -0.372 62.621 63.200 -0.345 0.000 0.777 120 S HN 0.739 nan 8.310 nan 0.000 0.508 121 T N -2.664 111.094 114.554 -1.328 0.000 2.669 121 T HA 0.549 4.898 4.350 -0.000 0.000 0.283 121 T C 0.497 174.730 174.700 -0.778 0.000 1.019 121 T CA -0.705 60.417 62.100 -1.629 0.000 1.039 121 T CB 0.500 68.629 68.868 -1.232 0.000 1.374 121 T HN 0.164 nan 8.240 nan 0.000 0.523 122 C N 0.000 119.119 119.300 -0.302 0.000 2.653 122 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 122 C CA 0.000 59.105 59.018 0.145 0.000 1.963 122 C CB 0.000 27.912 27.740 0.286 0.000 2.134 122 C HN 0.000 nan 8.230 nan 0.000 0.568