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 1xf6_1_A DATA FIRST_RESID 1 DATA SEQUENCE AMDXSAKAPQ ITIFDHRGCS RAPKESTGGK AGGQDDEMMV KVASTKVTVS DATA SEQUENCE ESDAAKKLQE FITFEKGIDG PFTSKN 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 A HA 0.000 nan 4.320 nan 0.000 0.000 1 A C 0.000 177.585 177.584 0.001 0.000 0.000 1 A CA 0.000 52.038 52.037 0.001 0.000 0.000 1 A CB 0.000 19.001 19.000 0.001 0.000 0.000 2 M N 3.096 122.697 119.600 0.001 0.000 2.356 2 M HA 0.177 4.657 4.480 -0.000 0.000 0.348 2 M C -0.270 176.031 176.300 0.002 0.000 1.595 2 M CA 0.535 55.836 55.300 0.002 0.000 1.095 2 M CB -0.816 31.785 32.600 0.001 0.000 1.963 2 M HN 0.940 nan 8.290 nan 0.000 0.459 6 A N 1.011 123.834 122.820 0.005 0.000 2.945 6 A HA -0.206 4.114 4.320 -0.000 0.000 0.263 6 A C 0.177 177.764 177.584 0.005 0.000 1.293 6 A CA 1.675 53.716 52.037 0.006 0.000 0.944 6 A CB -2.486 16.518 19.000 0.006 0.000 1.093 6 A HN 0.725 nan 8.150 nan 0.000 0.786 7 K N -0.246 120.157 120.400 0.005 0.000 2.218 7 K HA 0.651 4.971 4.320 -0.000 0.000 0.276 7 K C 0.161 176.764 176.600 0.004 0.000 1.022 7 K CA 0.533 56.823 56.287 0.005 0.000 0.946 7 K CB 1.263 33.766 32.500 0.005 0.000 1.000 7 K HN 1.088 nan 8.250 nan 0.000 0.468 8 A N 3.478 126.300 122.820 0.004 0.000 2.606 8 A HA 0.548 4.868 4.320 -0.000 0.000 0.293 8 A C -2.810 174.775 177.584 0.002 0.000 1.082 8 A CA -1.638 50.401 52.037 0.003 0.000 0.685 8 A CB 1.142 20.143 19.000 0.002 0.000 1.284 8 A HN 0.408 nan 8.150 nan 0.000 0.408 9 P HA 0.207 nan 4.420 nan 0.000 0.268 9 P C -0.922 176.376 177.300 -0.002 0.000 1.204 9 P CA 0.256 63.356 63.100 0.001 0.000 0.768 9 P CB 0.471 32.171 31.700 0.000 0.000 0.842 10 Q N 3.134 122.933 119.800 -0.002 0.000 2.357 10 Q HA 0.450 4.790 4.340 -0.000 0.000 0.266 10 Q C -1.072 174.921 176.000 -0.012 0.000 1.021 10 Q CA -0.528 55.270 55.803 -0.007 0.000 0.784 10 Q CB 0.487 29.224 28.738 -0.003 0.000 1.243 10 Q HN 0.403 nan 8.270 nan 0.000 0.465 11 I N 2.957 123.511 120.570 -0.027 0.000 2.392 11 I HA 0.368 4.538 4.170 -0.000 0.000 0.295 11 I C -0.391 175.673 176.117 -0.088 0.000 0.985 11 I CA -0.470 60.806 61.300 -0.039 0.000 1.221 11 I CB 2.063 40.042 38.000 -0.036 0.000 1.366 11 I HN 0.518 nan 8.210 nan 0.000 0.467 12 T N 6.713 121.193 114.554 -0.124 0.000 2.840 12 T HA 0.559 4.909 4.350 -0.000 0.000 0.287 12 T C -0.248 174.233 174.700 -0.365 0.000 0.991 12 T CA -0.358 61.542 62.100 -0.333 0.000 0.964 12 T CB 1.202 69.760 68.868 -0.517 0.000 0.954 12 T HN 0.259 nan 8.240 nan 0.000 0.438 13 I N 3.653 124.006 120.570 -0.362 0.000 2.330 13 I HA 0.382 4.552 4.170 -0.000 0.000 0.289 13 I C -0.949 174.990 176.117 -0.297 0.000 1.001 13 I CA -0.728 60.447 61.300 -0.207 0.000 1.193 13 I CB 0.758 38.699 38.000 -0.098 0.000 1.345 13 I HN 0.583 nan 8.210 nan 0.000 0.461 14 F N 4.315 124.156 119.950 -0.182 0.000 2.311 14 F HA 0.215 4.742 4.527 -0.001 0.000 0.371 14 F C 0.380 176.033 175.800 -0.246 0.000 1.083 14 F CA -0.880 56.867 58.000 -0.422 0.000 1.113 14 F CB 0.481 39.073 39.000 -0.680 0.000 1.349 14 F HN 0.354 nan 8.300 nan 0.000 0.470 15 D N 2.841 123.303 120.400 0.103 0.000 2.494 15 D HA 0.067 4.707 4.640 -0.000 0.000 0.217 15 D C 0.140 176.637 176.300 0.329 0.000 1.153 15 D CA 0.037 54.131 54.000 0.157 0.000 0.954 15 D CB -0.144 40.723 40.800 0.111 0.000 1.034 15 D HN 0.638 nan 8.370 nan 0.000 0.518 16 H N 2.767 121.892 119.070 0.091 0.000 2.490 16 H HA 0.222 4.779 4.556 0.001 0.000 0.285 16 H C 0.184 175.534 175.328 0.037 0.000 1.127 16 H CA -0.673 55.417 56.048 0.070 0.000 0.993 16 H CB 0.532 30.341 29.762 0.078 0.000 1.653 16 H HN 0.031 nan 8.280 nan 0.000 0.557 17 R N 0.334 120.918 120.500 0.140 0.000 2.502 17 R HA 0.012 4.352 4.340 -0.000 0.000 0.292 17 R C 1.038 177.368 176.300 0.050 0.000 0.998 17 R CA 0.993 57.138 56.100 0.076 0.000 1.056 17 R CB 0.340 30.675 30.300 0.058 0.000 0.939 17 R HN 0.699 nan 8.270 nan 0.000 0.411 18 G N 1.909 110.730 108.800 0.034 0.000 2.176 18 G HA2 -0.327 3.632 3.960 -0.000 0.000 0.253 18 G HA3 -0.327 3.632 3.960 -0.000 0.000 0.253 18 G C 0.321 175.223 174.900 0.003 0.000 0.979 18 G CA 0.033 45.142 45.100 0.015 0.000 0.641 18 G HN 0.735 nan 8.290 nan 0.000 0.530 19 C N 2.367 121.671 119.300 0.007 0.000 2.632 19 C HA 0.609 5.069 4.460 -0.000 0.000 0.415 19 C C 2.354 177.340 174.990 -0.008 0.000 1.332 19 C CA 0.774 59.778 59.018 -0.023 0.000 1.874 19 C CB 0.273 27.988 27.740 -0.040 0.000 2.596 19 C HN 1.085 nan 8.230 nan 0.000 0.590 20 S N 4.543 120.233 115.700 -0.017 0.000 2.522 20 S HA -0.009 4.461 4.470 -0.000 0.000 0.227 20 S C 1.017 175.614 174.600 -0.005 0.000 0.986 20 S CA 0.195 58.390 58.200 -0.009 0.000 0.929 20 S CB -0.229 62.964 63.200 -0.011 0.000 0.769 20 S HN 0.845 nan 8.310 nan 0.000 0.529 21 R N 2.783 123.280 120.500 -0.004 0.000 2.288 21 R HA 0.463 4.802 4.340 -0.000 0.000 0.330 21 R C -0.172 176.132 176.300 0.006 0.000 1.069 21 R CA 0.166 56.268 56.100 0.003 0.000 0.941 21 R CB -0.057 30.250 30.300 0.012 0.000 0.998 21 R HN 0.356 nan 8.270 nan 0.000 0.452 22 A N 7.710 130.528 122.820 -0.003 0.000 2.477 22 A HA 0.316 4.636 4.320 -0.000 0.000 0.246 22 A C -1.915 175.657 177.584 -0.020 0.000 1.078 22 A CA -1.129 50.904 52.037 -0.008 0.000 0.770 22 A CB -0.140 18.854 19.000 -0.010 0.000 1.011 22 A HN 0.592 nan 8.150 nan 0.000 0.494 23 P HA 0.159 nan 4.420 nan 0.000 0.268 23 P C -0.265 177.003 177.300 -0.053 0.000 1.204 23 P CA 0.131 63.197 63.100 -0.056 0.000 0.768 23 P CB 0.532 32.200 31.700 -0.053 0.000 0.842 24 K N 0.744 121.104 120.400 -0.066 0.000 2.603 24 K HA 0.252 4.572 4.320 -0.000 0.000 0.195 24 K C 0.185 176.753 176.600 -0.054 0.000 1.213 24 K CA -0.170 56.087 56.287 -0.049 0.000 1.084 24 K CB 0.370 32.848 32.500 -0.037 0.000 0.981 24 K HN 0.027 nan 8.250 nan 0.000 0.577 25 E N 1.375 121.529 120.200 -0.076 0.000 2.490 25 E HA 0.045 4.395 4.350 -0.000 0.000 0.209 25 E C 0.060 176.625 176.600 -0.060 0.000 0.971 25 E CA 0.047 56.403 56.400 -0.074 0.000 0.988 25 E CB 1.050 30.685 29.700 -0.108 0.000 1.029 25 E HN 0.404 nan 8.360 nan 0.000 0.496 26 S N -0.290 115.375 115.700 -0.058 0.000 2.614 26 S HA 0.221 4.691 4.470 -0.000 0.000 0.265 26 S C 1.006 175.590 174.600 -0.027 0.000 1.303 26 S CA 0.192 58.367 58.200 -0.041 0.000 1.000 26 S CB 1.264 64.441 63.200 -0.038 0.000 0.935 26 S HN 0.158 nan 8.310 nan 0.000 0.551 27 T N -3.701 110.841 114.554 -0.019 0.000 3.087 27 T HA 0.373 4.723 4.350 -0.000 0.000 0.283 27 T C 1.006 175.700 174.700 -0.010 0.000 0.956 27 T CA 0.129 62.221 62.100 -0.014 0.000 0.894 27 T CB -0.097 68.764 68.868 -0.011 0.000 1.160 27 T HN 0.854 nan 8.240 nan 0.000 0.532 28 G N 0.456 109.251 108.800 -0.010 0.000 3.575 28 G HA2 0.576 4.536 3.960 -0.000 0.000 0.273 28 G HA3 0.576 4.536 3.960 -0.000 0.000 0.273 28 G C 0.859 175.755 174.900 -0.007 0.000 1.053 28 G CA 0.050 45.146 45.100 -0.007 0.000 0.803 28 G HN 0.995 nan 8.290 nan 0.000 0.528 29 G N 0.448 109.243 108.800 -0.009 0.000 2.681 29 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.220 29 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.220 29 G C -0.630 174.266 174.900 -0.007 0.000 1.353 29 G CA -0.755 44.341 45.100 -0.007 0.000 0.872 29 G HN 0.335 nan 8.290 nan 0.000 0.557 30 K N 0.156 120.553 120.400 -0.005 0.000 2.182 30 K HA 0.675 4.995 4.320 -0.000 0.000 0.262 30 K C 1.122 177.721 176.600 -0.002 0.000 0.957 30 K CA -0.052 56.232 56.287 -0.004 0.000 0.842 30 K CB 1.616 34.114 32.500 -0.004 0.000 1.099 30 K HN 0.959 nan 8.250 nan 0.000 0.438 31 A N 1.352 124.171 122.820 -0.001 0.000 2.123 31 A HA 0.150 4.470 4.320 -0.000 0.000 0.214 31 A C 1.109 178.694 177.584 0.001 0.000 1.152 31 A CA 1.134 53.171 52.037 0.001 0.000 0.728 31 A CB -0.399 18.602 19.000 0.002 0.000 0.814 31 A HN 0.959 nan 8.150 nan 0.000 0.464 32 G N -2.002 106.798 108.800 0.001 0.000 2.225 32 G HA2 0.259 4.219 3.960 -0.000 0.000 0.264 32 G HA3 0.259 4.219 3.960 -0.000 0.000 0.264 32 G C 0.627 175.529 174.900 0.003 0.000 1.060 32 G CA 0.604 45.706 45.100 0.002 0.000 0.833 32 G HN 1.864 nan 8.290 nan 0.000 0.498 33 G N -1.646 107.157 108.800 0.005 0.000 2.427 33 G HA2 0.644 4.603 3.960 -0.000 0.000 0.306 33 G HA3 0.644 4.603 3.960 -0.000 0.000 0.306 33 G C 0.600 175.506 174.900 0.009 0.000 1.280 33 G CA 0.666 45.770 45.100 0.007 0.000 0.837 33 G HN 0.948 nan 8.290 nan 0.000 0.482 34 Q N -0.369 119.438 119.800 0.012 0.000 2.291 34 Q HA -0.052 4.288 4.340 -0.000 0.000 0.205 34 Q C 0.947 176.958 176.000 0.018 0.000 0.970 34 Q CA 1.879 57.692 55.803 0.017 0.000 0.876 34 Q CB -0.097 28.653 28.738 0.020 0.000 0.935 34 Q HN 0.369 nan 8.270 nan 0.000 0.455 35 D N 1.892 122.300 120.400 0.014 0.000 2.265 35 D HA -0.148 4.492 4.640 -0.000 0.000 0.208 35 D C 0.865 177.169 176.300 0.007 0.000 0.977 35 D CA 1.076 55.083 54.000 0.012 0.000 0.871 35 D CB -0.194 40.611 40.800 0.009 0.000 0.925 35 D HN 0.363 nan 8.370 nan 0.000 0.485 36 D N 0.329 120.732 120.400 0.005 0.000 2.371 36 D HA -0.068 4.572 4.640 -0.000 0.000 0.221 36 D C 0.832 177.132 176.300 0.000 0.000 0.986 36 D CA 0.524 54.523 54.000 -0.001 0.000 0.899 36 D CB 0.041 40.841 40.800 -0.000 0.000 0.902 36 D HN 0.425 nan 8.370 nan 0.000 0.530 37 E N -0.688 119.520 120.200 0.013 0.000 2.624 37 E HA 0.220 4.570 4.350 -0.000 0.000 0.210 37 E C 0.232 176.857 176.600 0.041 0.000 0.997 37 E CA -0.054 56.363 56.400 0.028 0.000 0.999 37 E CB 0.851 30.577 29.700 0.043 0.000 1.040 37 E HN 0.168 nan 8.360 nan 0.000 0.469 38 M N 1.137 120.748 119.600 0.019 0.000 2.619 38 M HA 0.572 5.052 4.480 -0.000 0.000 0.297 38 M C -0.826 175.475 176.300 0.002 0.000 1.229 38 M CA -0.735 54.580 55.300 0.025 0.000 0.860 38 M CB 2.839 35.463 32.600 0.040 0.000 1.741 38 M HN -0.046 nan 8.290 nan 0.000 0.462 39 M N 1.410 121.032 119.600 0.037 0.000 2.414 39 M HA 0.553 5.032 4.480 -0.000 0.000 0.287 39 M C -2.239 174.157 176.300 0.160 0.000 1.181 39 M CA -0.673 54.659 55.300 0.054 0.000 0.933 39 M CB 2.195 34.760 32.600 -0.059 0.000 1.732 39 M HN 0.473 nan 8.290 nan 0.000 0.486 40 V N 3.809 123.788 119.914 0.109 0.000 2.398 40 V HA 0.525 4.645 4.120 -0.000 0.000 0.286 40 V C -0.568 175.596 176.094 0.118 0.000 1.026 40 V CA -0.624 61.738 62.300 0.104 0.000 0.868 40 V CB 1.611 33.461 31.823 0.046 0.000 0.982 40 V HN 0.769 nan 8.190 nan 0.000 0.443 41 K N 3.916 124.410 120.400 0.156 0.000 2.221 41 K HA 0.788 5.107 4.320 -0.000 0.000 0.258 41 K C -1.670 174.969 176.600 0.065 0.000 0.944 41 K CA -0.477 55.892 56.287 0.138 0.000 0.823 41 K CB 2.006 34.666 32.500 0.267 0.000 1.113 41 K HN 0.484 nan 8.250 nan 0.000 0.431 42 V N 2.747 122.689 119.914 0.046 0.000 2.577 42 V HA 0.656 4.776 4.120 -0.000 0.000 0.303 42 V C -0.705 175.404 176.094 0.025 0.000 1.042 42 V CA -0.815 61.500 62.300 0.025 0.000 0.872 42 V CB 1.357 33.190 31.823 0.017 0.000 0.998 42 V HN 0.969 nan 8.190 nan 0.000 0.423 43 A N 2.913 125.744 122.820 0.019 0.000 2.386 43 A HA 0.899 5.219 4.320 -0.000 0.000 0.308 43 A C -0.354 177.236 177.584 0.011 0.000 1.128 43 A CA -0.649 51.399 52.037 0.018 0.000 0.789 43 A CB 2.082 21.094 19.000 0.021 0.000 1.325 43 A HN 0.781 nan 8.150 nan 0.000 0.437 44 S N 0.517 116.223 115.700 0.010 0.000 2.498 44 S HA 0.652 5.122 4.470 -0.000 0.000 0.324 44 S C -0.298 174.307 174.600 0.008 0.000 1.071 44 S CA 0.132 58.337 58.200 0.007 0.000 1.113 44 S CB -0.056 63.148 63.200 0.007 0.000 0.976 44 S HN 1.381 nan 8.310 nan 0.000 0.462 45 T N 1.521 116.079 114.554 0.007 0.000 2.906 45 T HA 0.515 4.865 4.350 -0.000 0.000 0.295 45 T C -0.638 174.066 174.700 0.006 0.000 1.061 45 T CA -0.996 61.108 62.100 0.007 0.000 1.000 45 T CB 1.302 70.175 68.868 0.008 0.000 1.103 45 T HN 0.552 nan 8.240 nan 0.000 0.486 46 K N 1.751 122.154 120.400 0.006 0.000 2.368 46 K HA 0.407 4.727 4.320 -0.000 0.000 0.282 46 K C -0.613 175.991 176.600 0.006 0.000 1.035 46 K CA -0.563 55.728 56.287 0.006 0.000 0.973 46 K CB 0.382 32.885 32.500 0.006 0.000 0.957 46 K HN 0.524 nan 8.250 nan 0.000 0.474 47 V N 4.301 124.219 119.914 0.006 0.000 2.432 47 V HA 0.249 4.369 4.120 -0.000 0.000 0.275 47 V C 0.107 176.206 176.094 0.008 0.000 1.043 47 V CA -0.479 61.825 62.300 0.007 0.000 0.925 47 V CB 0.959 32.786 31.823 0.008 0.000 0.985 47 V HN 1.010 nan 8.190 nan 0.000 0.466 48 T N 1.685 116.244 114.554 0.008 0.000 2.909 48 T HA 0.780 5.130 4.350 -0.000 0.000 0.299 48 T C -1.079 173.625 174.700 0.008 0.000 1.073 48 T CA -0.729 61.376 62.100 0.008 0.000 0.999 48 T CB 1.874 70.745 68.868 0.006 0.000 1.098 48 T HN 0.284 nan 8.240 nan 0.000 0.477 49 V N 2.848 122.767 119.914 0.009 0.000 2.531 49 V HA 0.631 4.751 4.120 -0.000 0.000 0.301 49 V C 0.572 176.668 176.094 0.004 0.000 1.034 49 V CA -0.873 61.431 62.300 0.007 0.000 0.865 49 V CB 1.811 33.642 31.823 0.014 0.000 0.995 49 V HN 1.258 nan 8.190 nan 0.000 0.424 50 S N 2.840 118.539 115.700 -0.002 0.000 2.593 50 S HA 0.250 4.720 4.470 -0.000 0.000 0.269 50 S C 0.849 175.445 174.600 -0.007 0.000 1.334 50 S CA -0.309 57.889 58.200 -0.004 0.000 1.015 50 S CB 1.024 64.219 63.200 -0.007 0.000 0.912 50 S HN 0.746 nan 8.310 nan 0.000 0.541 51 E N 1.058 121.254 120.200 -0.006 0.000 2.110 51 E HA -0.142 4.208 4.350 -0.000 0.000 0.193 51 E C 2.113 178.703 176.600 -0.017 0.000 0.988 51 E CA 1.236 57.631 56.400 -0.008 0.000 0.804 51 E CB -0.272 29.425 29.700 -0.005 0.000 0.745 51 E HN 0.732 nan 8.360 nan 0.000 0.458 52 S N 0.937 116.626 115.700 -0.018 0.000 2.359 52 S HA -0.201 4.268 4.470 -0.000 0.000 0.224 52 S C 1.551 176.129 174.600 -0.036 0.000 1.035 52 S CA 1.715 59.900 58.200 -0.025 0.000 1.018 52 S CB -0.191 62.997 63.200 -0.020 0.000 0.876 52 S HN 0.156 nan 8.310 nan 0.000 0.448 53 D N 1.161 121.542 120.400 -0.033 0.000 2.144 53 D HA 0.056 4.696 4.640 -0.000 0.000 0.200 53 D C 2.226 178.486 176.300 -0.065 0.000 0.978 53 D CA 1.250 55.223 54.000 -0.045 0.000 0.833 53 D CB -0.673 40.109 40.800 -0.031 0.000 0.961 53 D HN 0.488 nan 8.370 nan 0.000 0.470 54 A N 0.923 123.715 122.820 -0.047 0.000 1.933 54 A HA -0.059 4.260 4.320 -0.000 0.000 0.218 54 A C 2.290 179.823 177.584 -0.085 0.000 1.175 54 A CA 2.088 54.093 52.037 -0.053 0.000 0.628 54 A CB -0.649 18.344 19.000 -0.013 0.000 0.814 54 A HN 0.231 nan 8.150 nan 0.000 0.444 55 A N -0.044 122.736 122.820 -0.068 0.000 1.902 55 A HA -0.163 4.157 4.320 -0.000 0.000 0.217 55 A C 2.101 179.617 177.584 -0.113 0.000 1.181 55 A CA 1.763 53.755 52.037 -0.074 0.000 0.623 55 A CB -0.412 18.559 19.000 -0.049 0.000 0.818 55 A HN 0.557 nan 8.150 nan 0.000 0.443 56 K N -0.338 119.991 120.400 -0.118 0.000 2.057 56 K HA -0.130 4.190 4.320 -0.000 0.000 0.207 56 K C 1.947 178.403 176.600 -0.240 0.000 1.049 56 K CA 1.337 57.540 56.287 -0.140 0.000 0.931 56 K CB -0.132 32.303 32.500 -0.108 0.000 0.714 56 K HN 0.201 nan 8.250 nan 0.000 0.440 57 K N 1.065 121.267 120.400 -0.330 0.000 2.057 57 K HA -0.122 4.198 4.320 -0.000 0.000 0.207 57 K C 2.145 178.192 176.600 -0.923 0.000 1.049 57 K CA 0.809 56.675 56.287 -0.702 0.000 0.931 57 K CB -0.542 31.540 32.500 -0.698 0.000 0.714 57 K HN 0.088 nan 8.250 nan 0.000 0.440 58 L N 2.021 122.968 121.223 -0.460 0.000 2.042 58 L HA -0.172 4.168 4.340 -0.000 0.000 0.210 58 L C 2.440 179.204 176.870 -0.176 0.000 1.076 58 L CA 1.811 56.520 54.840 -0.218 0.000 0.749 58 L CB -0.554 41.462 42.059 -0.072 0.000 0.893 58 L HN 0.204 nan 8.230 nan 0.000 0.432 59 Q N -0.067 119.625 119.800 -0.180 0.000 2.226 59 Q HA -0.224 4.115 4.340 -0.000 0.000 0.204 59 Q C 1.915 177.837 176.000 -0.130 0.000 0.975 59 Q CA 1.894 57.620 55.803 -0.128 0.000 0.866 59 Q CB -0.001 28.674 28.738 -0.106 0.000 0.915 59 Q HN 0.728 nan 8.270 nan 0.000 0.440 60 E N -0.853 119.234 120.200 -0.188 0.000 2.046 60 E HA -0.076 4.274 4.350 -0.000 0.000 0.190 60 E C 1.977 178.597 176.600 0.033 0.000 0.982 60 E CA 0.843 57.179 56.400 -0.105 0.000 0.800 60 E CB -0.199 29.417 29.700 -0.139 0.000 0.756 60 E HN 0.409 nan 8.360 nan 0.000 0.449 61 F N 0.828 120.741 119.950 -0.061 0.000 2.186 61 F HA -0.107 4.420 4.527 -0.000 0.000 0.299 61 F C 2.440 178.114 175.800 -0.209 0.000 1.090 61 F CA 0.019 57.987 58.000 -0.054 0.000 1.307 61 F CB -0.021 38.980 39.000 0.001 0.000 1.019 61 F HN 0.020 nan 8.300 nan 0.000 0.489 62 I N 0.935 121.445 120.570 -0.100 0.000 2.916 62 I HA -0.215 3.955 4.170 -0.000 0.000 0.267 62 I C 2.159 177.735 176.117 -0.902 0.000 1.263 62 I CA 1.403 62.453 61.300 -0.418 0.000 1.471 62 I CB -0.156 37.732 38.000 -0.187 0.000 1.089 62 I HN 0.161 nan 8.210 nan 0.000 0.468 63 T N -3.281 110.928 114.554 -0.574 0.000 3.060 63 T HA 0.124 4.474 4.350 -0.000 0.000 0.249 63 T C 0.809 175.336 174.700 -0.289 0.000 1.079 63 T CA -0.217 61.629 62.100 -0.424 0.000 1.013 63 T CB -0.469 68.309 68.868 -0.151 0.000 0.975 63 T HN 0.348 nan 8.240 nan 0.000 0.518 64 F N 1.051 121.075 119.950 0.122 0.000 3.071 64 F HA -0.161 4.366 4.527 -0.000 0.000 0.295 64 F C 0.389 176.312 175.800 0.205 0.000 0.919 64 F CA -0.172 57.914 58.000 0.143 0.000 1.050 64 F CB -2.024 37.055 39.000 0.131 0.000 1.040 64 F HN 0.249 nan 8.300 nan 0.000 0.692 65 E N 1.384 121.731 120.200 0.245 0.000 2.302 65 E HA 0.687 5.037 4.350 -0.000 0.000 0.255 65 E C 0.188 176.913 176.600 0.209 0.000 1.099 65 E CA -0.696 55.823 56.400 0.198 0.000 0.929 65 E CB 1.777 31.538 29.700 0.101 0.000 1.203 65 E HN 0.481 nan 8.360 nan 0.000 0.459 66 K N -1.721 118.776 120.400 0.161 0.000 2.469 66 K HA 0.686 5.006 4.320 -0.000 0.000 0.268 66 K C 0.206 176.863 176.600 0.094 0.000 1.027 66 K CA -1.071 55.302 56.287 0.144 0.000 0.893 66 K CB 0.969 33.585 32.500 0.193 0.000 1.460 66 K HN 0.428 nan 8.250 nan 0.000 0.449 67 G N 0.059 108.908 108.800 0.081 0.000 2.535 67 G HA2 0.230 4.190 3.960 -0.000 0.000 0.282 67 G HA3 0.230 4.190 3.960 -0.000 0.000 0.282 67 G C 0.799 175.728 174.900 0.049 0.000 1.350 67 G CA -0.849 44.285 45.100 0.058 0.000 1.039 67 G HN 0.471 nan 8.290 nan 0.000 0.509 68 I N -0.112 120.479 120.570 0.035 0.000 2.202 68 I HA -0.038 4.131 4.170 -0.000 0.000 0.242 68 I C 0.892 177.029 176.117 0.033 0.000 1.091 68 I CA 0.717 62.034 61.300 0.028 0.000 1.368 68 I CB -1.031 36.980 38.000 0.020 0.000 1.058 68 I HN 0.250 nan 8.210 nan 0.000 0.410 69 D N 0.984 121.403 120.400 0.032 0.000 2.382 69 D HA 0.397 5.036 4.640 -0.000 0.000 0.240 69 D C 0.680 177.004 176.300 0.039 0.000 1.146 69 D CA 1.159 55.177 54.000 0.030 0.000 0.897 69 D CB 0.883 41.697 40.800 0.024 0.000 1.197 69 D HN 0.393 nan 8.370 nan 0.000 0.432 70 G N 1.410 110.231 108.800 0.035 0.000 2.730 70 G HA2 -0.101 3.859 3.960 -0.000 0.000 0.686 70 G HA3 -0.101 3.859 3.960 -0.000 0.000 0.686 70 G C -2.645 172.289 174.900 0.057 0.000 1.343 70 G CA -0.958 44.164 45.100 0.037 0.000 0.826 70 G HN 0.448 nan 8.290 nan 0.000 0.582 71 P HA 0.465 nan 4.420 nan 0.000 0.274 71 P C -0.530 176.846 177.300 0.126 0.000 1.237 71 P CA -0.447 62.700 63.100 0.078 0.000 0.793 71 P CB 0.668 32.392 31.700 0.040 0.000 0.977 72 F N 2.398 122.348 119.950 0.001 0.000 2.413 72 F HA 0.249 4.775 4.527 -0.000 0.000 0.359 72 F C 1.092 176.887 175.800 -0.008 0.000 1.122 72 F CA 0.144 58.146 58.000 0.002 0.000 1.160 72 F CB 0.431 39.436 39.000 0.009 0.000 1.146 72 F HN 0.322 nan 8.300 nan 0.000 0.514 73 T N 0.474 114.749 114.554 -0.465 0.000 3.040 73 T HA 0.174 4.524 4.350 -0.000 0.000 0.266 73 T C 0.787 175.152 174.700 -0.559 0.000 1.005 73 T CA -0.034 61.828 62.100 -0.395 0.000 0.906 73 T CB -0.232 68.511 68.868 -0.208 0.000 1.082 73 T HN 0.460 nan 8.240 nan 0.000 0.531 74 S N 1.225 116.360 115.700 -0.942 0.000 2.579 74 S HA 0.280 4.750 4.470 -0.000 0.000 0.275 74 S C 0.869 175.152 174.600 -0.528 0.000 1.345 74 S CA -0.488 57.294 58.200 -0.696 0.000 1.031 74 S CB 1.019 63.838 63.200 -0.636 0.000 0.892 74 S HN 0.529 nan 8.310 nan 0.000 0.529 75 K N 2.090 122.295 120.400 -0.325 0.000 2.373 75 K HA 0.218 4.538 4.320 -0.000 0.000 0.202 75 K C -0.217 176.305 176.600 -0.129 0.000 1.025 75 K CA -0.047 56.130 56.287 -0.183 0.000 1.115 75 K CB 0.001 32.413 32.500 -0.145 0.000 0.858 75 K HN 0.586 nan 8.250 nan 0.000 0.525 76 N N 0.000 118.584 118.700 -0.193 0.000 1.763 76 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 76 N CA 0.000 52.964 53.050 -0.143 0.000 0.885 76 N CB 0.000 38.186 38.487 -0.501 0.000 1.341 76 N HN 0.000 nan 8.380 nan 0.000 0.667