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 1qgw_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 3.194 122.795 119.600 0.001 0.000 2.390 2 M HA 0.127 4.607 4.480 0.000 0.000 0.353 2 M C -0.228 176.074 176.300 0.002 0.000 1.623 2 M CA 0.684 55.985 55.300 0.002 0.000 1.065 2 M CB -0.879 31.722 32.600 0.002 0.000 2.025 2 M HN 0.940 nan 8.290 nan 0.000 0.461 6 A N 1.031 123.854 122.820 0.005 0.000 2.979 6 A HA -0.193 4.127 4.320 0.000 0.000 0.260 6 A C 0.156 177.743 177.584 0.006 0.000 1.282 6 A CA 1.601 53.642 52.037 0.006 0.000 0.971 6 A CB -2.501 16.503 19.000 0.007 0.000 1.124 6 A HN 0.719 nan 8.150 nan 0.000 0.826 7 K N -0.271 120.132 120.400 0.005 0.000 2.174 7 K HA 0.677 4.997 4.320 0.000 0.000 0.275 7 K C 0.147 176.750 176.600 0.005 0.000 1.015 7 K CA 0.491 56.781 56.287 0.005 0.000 0.933 7 K CB 1.339 33.842 32.500 0.005 0.000 1.025 7 K HN 1.132 nan 8.250 nan 0.000 0.463 8 A N 3.141 125.964 122.820 0.004 0.000 2.606 8 A HA 0.520 4.840 4.320 0.000 0.000 0.293 8 A C -2.817 174.768 177.584 0.003 0.000 1.082 8 A CA -1.646 50.393 52.037 0.003 0.000 0.685 8 A CB 1.096 20.098 19.000 0.003 0.000 1.284 8 A HN 0.413 nan 8.150 nan 0.000 0.408 9 P HA 0.145 nan 4.420 nan 0.000 0.263 9 P C -0.867 176.432 177.300 -0.001 0.000 1.195 9 P CA 0.383 63.484 63.100 0.002 0.000 0.762 9 P CB 0.367 32.067 31.700 0.001 0.000 0.799 10 Q N 3.403 123.203 119.800 0.000 0.000 2.372 10 Q HA 0.425 4.765 4.340 0.000 0.000 0.259 10 Q C -0.929 175.065 176.000 -0.009 0.000 0.993 10 Q CA -0.547 55.253 55.803 -0.005 0.000 0.854 10 Q CB 0.389 29.127 28.738 0.000 0.000 1.231 10 Q HN 0.423 nan 8.270 nan 0.000 0.462 11 I N 2.991 123.548 120.570 -0.023 0.000 2.359 11 I HA 0.331 4.501 4.170 0.000 0.000 0.294 11 I C -0.359 175.710 176.117 -0.081 0.000 0.987 11 I CA -0.390 60.889 61.300 -0.034 0.000 1.225 11 I CB 2.030 40.010 38.000 -0.033 0.000 1.366 11 I HN 0.504 nan 8.210 nan 0.000 0.466 12 T N 6.488 120.976 114.554 -0.111 0.000 2.809 12 T HA 0.510 4.860 4.350 0.000 0.000 0.284 12 T C -0.270 174.215 174.700 -0.358 0.000 0.992 12 T CA -0.425 61.488 62.100 -0.311 0.000 0.957 12 T CB 1.267 69.849 68.868 -0.477 0.000 0.942 12 T HN 0.151 nan 8.240 nan 0.000 0.439 13 I N 3.938 124.288 120.570 -0.366 0.000 2.312 13 I HA 0.366 4.536 4.170 0.000 0.000 0.290 13 I C -0.802 175.116 176.117 -0.331 0.000 1.008 13 I CA -0.974 60.193 61.300 -0.221 0.000 1.226 13 I CB 0.354 38.289 38.000 -0.108 0.000 1.371 13 I HN 0.614 nan 8.210 nan 0.000 0.468 14 F N 4.126 123.967 119.950 -0.183 0.000 2.311 14 F HA 0.233 4.760 4.527 -0.001 0.000 0.371 14 F C 0.631 176.280 175.800 -0.253 0.000 1.083 14 F CA -0.947 56.796 58.000 -0.428 0.000 1.113 14 F CB 0.592 39.174 39.000 -0.696 0.000 1.349 14 F HN 0.346 nan 8.300 nan 0.000 0.470 15 D N 2.902 123.357 120.400 0.091 0.000 2.494 15 D HA 0.077 4.717 4.640 0.000 0.000 0.217 15 D C 0.078 176.570 176.300 0.320 0.000 1.153 15 D CA 0.014 54.104 54.000 0.149 0.000 0.954 15 D CB -0.135 40.727 40.800 0.105 0.000 1.034 15 D HN 0.644 nan 8.370 nan 0.000 0.518 16 H N 2.879 122.006 119.070 0.096 0.000 2.490 16 H HA 0.226 4.783 4.556 0.001 0.000 0.285 16 H C 0.178 175.530 175.328 0.041 0.000 1.127 16 H CA -0.688 55.405 56.048 0.075 0.000 0.993 16 H CB 0.536 30.351 29.762 0.088 0.000 1.653 16 H HN 0.039 nan 8.280 nan 0.000 0.557 17 R N 0.315 120.901 120.500 0.144 0.000 2.502 17 R HA 0.009 4.349 4.340 0.000 0.000 0.292 17 R C 1.048 177.381 176.300 0.054 0.000 0.998 17 R CA 1.012 57.160 56.100 0.079 0.000 1.056 17 R CB 0.337 30.673 30.300 0.059 0.000 0.939 17 R HN 0.706 nan 8.270 nan 0.000 0.411 18 G N 1.913 110.736 108.800 0.038 0.000 2.179 18 G HA2 -0.334 3.626 3.960 0.000 0.000 0.260 18 G HA3 -0.334 3.626 3.960 0.000 0.000 0.260 18 G C 0.361 175.266 174.900 0.009 0.000 0.977 18 G CA 0.041 45.153 45.100 0.019 0.000 0.641 18 G HN 0.740 nan 8.290 nan 0.000 0.533 19 C N 2.441 121.750 119.300 0.016 0.000 2.648 19 C HA 0.569 5.029 4.460 0.000 0.000 0.419 19 C C 2.350 177.339 174.990 -0.003 0.000 1.352 19 C CA 0.834 59.844 59.018 -0.014 0.000 1.816 19 C CB 0.149 27.882 27.740 -0.011 0.000 2.598 19 C HN 1.089 nan 8.230 nan 0.000 0.598 20 S N 4.656 120.348 115.700 -0.013 0.000 2.522 20 S HA 0.012 4.482 4.470 0.000 0.000 0.227 20 S C 0.992 175.590 174.600 -0.003 0.000 0.986 20 S CA 0.148 58.344 58.200 -0.007 0.000 0.929 20 S CB -0.213 62.982 63.200 -0.009 0.000 0.769 20 S HN 0.838 nan 8.310 nan 0.000 0.529 21 R N 2.772 123.271 120.500 -0.002 0.000 2.288 21 R HA 0.459 4.799 4.340 0.000 0.000 0.330 21 R C -0.168 176.136 176.300 0.007 0.000 1.069 21 R CA 0.165 56.268 56.100 0.004 0.000 0.941 21 R CB -0.017 30.291 30.300 0.013 0.000 0.998 21 R HN 0.372 nan 8.270 nan 0.000 0.452 22 A N 7.334 130.153 122.820 -0.002 0.000 2.477 22 A HA 0.342 4.662 4.320 0.000 0.000 0.246 22 A C -1.925 175.647 177.584 -0.020 0.000 1.078 22 A CA -1.151 50.881 52.037 -0.007 0.000 0.770 22 A CB -0.138 18.856 19.000 -0.009 0.000 1.011 22 A HN 0.565 nan 8.150 nan 0.000 0.494 23 P HA 0.159 nan 4.420 nan 0.000 0.268 23 P C -0.051 177.218 177.300 -0.052 0.000 1.204 23 P CA 0.144 63.210 63.100 -0.056 0.000 0.768 23 P CB 0.473 32.141 31.700 -0.054 0.000 0.842 24 K N 0.877 121.236 120.400 -0.067 0.000 2.582 24 K HA 0.224 4.544 4.320 0.000 0.000 0.204 24 K C 0.181 176.748 176.600 -0.057 0.000 1.221 24 K CA -0.105 56.151 56.287 -0.051 0.000 1.048 24 K CB 0.370 32.847 32.500 -0.039 0.000 1.011 24 K HN 0.016 nan 8.250 nan 0.000 0.597 25 E N 1.376 121.528 120.200 -0.080 0.000 2.511 25 E HA 0.059 4.409 4.350 0.000 0.000 0.209 25 E C -0.011 176.552 176.600 -0.062 0.000 0.986 25 E CA 0.027 56.381 56.400 -0.076 0.000 0.974 25 E CB 1.124 30.756 29.700 -0.114 0.000 1.030 25 E HN 0.419 nan 8.360 nan 0.000 0.490 26 S N -0.470 115.195 115.700 -0.059 0.000 2.614 26 S HA 0.225 4.695 4.470 0.000 0.000 0.265 26 S C 1.024 175.607 174.600 -0.028 0.000 1.303 26 S CA 0.192 58.367 58.200 -0.042 0.000 1.000 26 S CB 1.279 64.456 63.200 -0.039 0.000 0.935 26 S HN 0.153 nan 8.310 nan 0.000 0.551 27 T N -4.062 110.480 114.554 -0.020 0.000 3.041 27 T HA 0.362 4.712 4.350 0.000 0.000 0.276 27 T C 1.063 175.757 174.700 -0.010 0.000 0.948 27 T CA 0.144 62.235 62.100 -0.014 0.000 0.885 27 T CB -0.118 68.744 68.868 -0.011 0.000 1.175 27 T HN 0.847 nan 8.240 nan 0.000 0.529 28 G N 0.549 109.343 108.800 -0.010 0.000 3.575 28 G HA2 0.575 4.535 3.960 0.000 0.000 0.273 28 G HA3 0.575 4.535 3.960 0.000 0.000 0.273 28 G C 0.846 175.742 174.900 -0.007 0.000 1.053 28 G CA 0.050 45.145 45.100 -0.007 0.000 0.803 28 G HN 0.976 nan 8.290 nan 0.000 0.528 29 G N 0.437 109.232 108.800 -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 -0.604 174.291 174.900 -0.007 0.000 1.353 29 G CA -0.773 44.323 45.100 -0.007 0.000 0.872 29 G HN 0.341 nan 8.290 nan 0.000 0.557 30 K N 0.118 120.515 120.400 -0.005 0.000 2.164 30 K HA 0.679 4.999 4.320 0.000 0.000 0.258 30 K C 1.106 177.704 176.600 -0.002 0.000 0.951 30 K CA -0.068 56.217 56.287 -0.004 0.000 0.844 30 K CB 1.660 34.158 32.500 -0.004 0.000 1.099 30 K HN 0.973 nan 8.250 nan 0.000 0.435 31 A N 1.192 124.012 122.820 -0.001 0.000 2.123 31 A HA 0.164 4.484 4.320 0.000 0.000 0.214 31 A C 1.101 178.686 177.584 0.002 0.000 1.152 31 A CA 1.060 53.098 52.037 0.001 0.000 0.728 31 A CB -0.390 18.612 19.000 0.002 0.000 0.814 31 A HN 0.958 nan 8.150 nan 0.000 0.464 32 G N -1.914 106.887 108.800 0.001 0.000 2.225 32 G HA2 0.246 4.206 3.960 0.000 0.000 0.264 32 G HA3 0.246 4.206 3.960 0.000 0.000 0.264 32 G C 0.617 175.519 174.900 0.004 0.000 1.060 32 G CA 0.602 45.703 45.100 0.002 0.000 0.833 32 G HN 1.830 nan 8.290 nan 0.000 0.498 33 G N -1.628 107.175 108.800 0.005 0.000 2.494 33 G HA2 0.646 4.606 3.960 0.000 0.000 0.308 33 G HA3 0.646 4.606 3.960 0.000 0.000 0.308 33 G C 0.571 175.476 174.900 0.009 0.000 1.263 33 G CA 0.638 45.742 45.100 0.007 0.000 0.840 33 G HN 0.927 nan 8.290 nan 0.000 0.479 34 Q N -0.339 119.468 119.800 0.012 0.000 2.437 34 Q HA -0.008 4.332 4.340 0.000 0.000 0.210 34 Q C 0.781 176.792 176.000 0.018 0.000 0.972 34 Q CA 1.613 57.426 55.803 0.017 0.000 0.903 34 Q CB 0.001 28.751 28.738 0.020 0.000 0.967 34 Q HN 0.386 nan 8.270 nan 0.000 0.486 35 D N 1.961 122.369 120.400 0.014 0.000 2.265 35 D HA -0.139 4.501 4.640 0.000 0.000 0.208 35 D C 0.757 177.062 176.300 0.008 0.000 0.977 35 D CA 0.944 54.952 54.000 0.012 0.000 0.871 35 D CB -0.091 40.714 40.800 0.009 0.000 0.925 35 D HN 0.368 nan 8.370 nan 0.000 0.485 36 D N 0.423 120.827 120.400 0.006 0.000 2.371 36 D HA -0.056 4.584 4.640 0.000 0.000 0.221 36 D C 0.843 177.144 176.300 0.001 0.000 0.986 36 D CA 0.482 54.482 54.000 -0.000 0.000 0.899 36 D CB 0.051 40.851 40.800 0.000 0.000 0.902 36 D HN 0.417 nan 8.370 nan 0.000 0.530 37 E N -0.664 119.544 120.200 0.014 0.000 2.624 37 E HA 0.228 4.578 4.350 0.000 0.000 0.210 37 E C 0.235 176.860 176.600 0.042 0.000 0.997 37 E CA -0.052 56.366 56.400 0.029 0.000 0.999 37 E CB 0.866 30.593 29.700 0.045 0.000 1.040 37 E HN 0.150 nan 8.360 nan 0.000 0.469 38 M N 1.190 120.802 119.600 0.020 0.000 2.619 38 M HA 0.567 5.047 4.480 0.000 0.000 0.297 38 M C -0.885 175.419 176.300 0.006 0.000 1.229 38 M CA -0.716 54.599 55.300 0.026 0.000 0.860 38 M CB 2.841 35.464 32.600 0.040 0.000 1.741 38 M HN -0.035 nan 8.290 nan 0.000 0.462 39 M N 1.515 121.140 119.600 0.042 0.000 2.414 39 M HA 0.553 5.033 4.480 0.000 0.000 0.287 39 M C -2.215 174.181 176.300 0.160 0.000 1.181 39 M CA -0.682 54.654 55.300 0.060 0.000 0.933 39 M CB 2.215 34.786 32.600 -0.049 0.000 1.732 39 M HN 0.473 nan 8.290 nan 0.000 0.486 40 V N 3.853 123.832 119.914 0.107 0.000 2.370 40 V HA 0.506 4.626 4.120 0.000 0.000 0.283 40 V C -0.538 175.626 176.094 0.117 0.000 1.023 40 V CA -0.627 61.734 62.300 0.102 0.000 0.857 40 V CB 1.567 33.417 31.823 0.045 0.000 0.985 40 V HN 0.769 nan 8.190 nan 0.000 0.443 41 K N 3.997 124.493 120.400 0.160 0.000 2.206 41 K HA 0.767 5.087 4.320 0.000 0.000 0.264 41 K C -1.601 175.040 176.600 0.069 0.000 0.967 41 K CA -0.468 55.904 56.287 0.141 0.000 0.844 41 K CB 1.937 34.601 32.500 0.274 0.000 1.099 41 K HN 0.486 nan 8.250 nan 0.000 0.441 42 V N 2.893 122.836 119.914 0.048 0.000 2.531 42 V HA 0.673 4.793 4.120 0.000 0.000 0.301 42 V C -0.659 175.451 176.094 0.026 0.000 1.034 42 V CA -0.778 61.538 62.300 0.027 0.000 0.865 42 V CB 1.335 33.168 31.823 0.018 0.000 0.995 42 V HN 0.972 nan 8.190 nan 0.000 0.424 43 A N 2.975 125.807 122.820 0.021 0.000 2.430 43 A HA 0.885 5.205 4.320 0.000 0.000 0.300 43 A C -0.392 177.199 177.584 0.012 0.000 1.124 43 A CA -0.646 51.403 52.037 0.019 0.000 0.766 43 A CB 2.096 21.110 19.000 0.023 0.000 1.328 43 A HN 0.734 nan 8.150 nan 0.000 0.424 44 S N 0.537 116.244 115.700 0.011 0.000 2.498 44 S HA 0.655 5.125 4.470 0.000 0.000 0.324 44 S C -0.305 174.300 174.600 0.009 0.000 1.071 44 S CA 0.119 58.324 58.200 0.008 0.000 1.113 44 S CB -0.125 63.079 63.200 0.007 0.000 0.976 44 S HN 1.325 nan 8.310 nan 0.000 0.462 45 T N 1.542 116.101 114.554 0.008 0.000 2.900 45 T HA 0.509 4.859 4.350 0.000 0.000 0.295 45 T C -0.673 174.031 174.700 0.007 0.000 1.044 45 T CA -1.009 61.095 62.100 0.008 0.000 0.995 45 T CB 1.320 70.194 68.868 0.009 0.000 1.072 45 T HN 0.546 nan 8.240 nan 0.000 0.473 46 K N 1.808 122.212 120.400 0.007 0.000 2.368 46 K HA 0.425 4.745 4.320 0.000 0.000 0.282 46 K C -0.591 176.013 176.600 0.007 0.000 1.035 46 K CA -0.602 55.689 56.287 0.006 0.000 0.973 46 K CB 0.411 32.914 32.500 0.006 0.000 0.957 46 K HN 0.524 nan 8.250 nan 0.000 0.474 47 V N 4.249 124.167 119.914 0.007 0.000 2.432 47 V HA 0.245 4.365 4.120 0.000 0.000 0.275 47 V C 0.076 176.175 176.094 0.008 0.000 1.043 47 V CA -0.489 61.816 62.300 0.008 0.000 0.925 47 V CB 0.932 32.760 31.823 0.008 0.000 0.985 47 V HN 1.006 nan 8.190 nan 0.000 0.466 48 T N 1.685 116.244 114.554 0.008 0.000 2.912 48 T HA 0.770 5.120 4.350 0.000 0.000 0.299 48 T C -1.039 173.666 174.700 0.009 0.000 1.052 48 T CA -0.716 61.389 62.100 0.008 0.000 0.996 48 T CB 1.793 70.665 68.868 0.006 0.000 1.070 48 T HN 0.288 nan 8.240 nan 0.000 0.465 49 V N 3.012 122.931 119.914 0.009 0.000 2.531 49 V HA 0.636 4.757 4.120 0.000 0.000 0.301 49 V C 0.632 176.728 176.094 0.004 0.000 1.034 49 V CA -0.890 61.415 62.300 0.008 0.000 0.865 49 V CB 1.734 33.566 31.823 0.015 0.000 0.995 49 V HN 1.243 nan 8.190 nan 0.000 0.424 50 S N 2.812 118.511 115.700 -0.001 0.000 2.593 50 S HA 0.256 4.726 4.470 0.000 0.000 0.269 50 S C 0.834 175.430 174.600 -0.006 0.000 1.334 50 S CA -0.325 57.873 58.200 -0.003 0.000 1.015 50 S CB 1.033 64.230 63.200 -0.006 0.000 0.912 50 S HN 0.743 nan 8.310 nan 0.000 0.541 51 E N 1.073 121.270 120.200 -0.005 0.000 2.110 51 E HA -0.145 4.205 4.350 0.000 0.000 0.193 51 E C 2.283 178.874 176.600 -0.016 0.000 0.988 51 E CA 1.476 57.871 56.400 -0.008 0.000 0.804 51 E CB -0.252 29.445 29.700 -0.005 0.000 0.745 51 E HN 0.897 nan 8.360 nan 0.000 0.458 52 S N 1.233 116.922 115.700 -0.018 0.000 2.383 52 S HA -0.168 4.302 4.470 0.000 0.000 0.227 52 S C 1.527 176.105 174.600 -0.036 0.000 1.026 52 S CA 1.217 59.402 58.200 -0.025 0.000 0.981 52 S CB -0.152 63.035 63.200 -0.021 0.000 0.818 52 S HN 0.084 nan 8.310 nan 0.000 0.472 53 D N 2.425 122.806 120.400 -0.033 0.000 2.144 53 D HA 0.122 4.762 4.640 0.000 0.000 0.200 53 D C 2.270 178.531 176.300 -0.064 0.000 0.978 53 D CA 1.361 55.334 54.000 -0.045 0.000 0.833 53 D CB -0.696 40.087 40.800 -0.030 0.000 0.961 53 D HN 0.527 nan 8.370 nan 0.000 0.470 54 A N 0.900 123.692 122.820 -0.046 0.000 1.940 54 A HA -0.080 4.240 4.320 0.000 0.000 0.219 54 A C 2.284 179.818 177.584 -0.084 0.000 1.176 54 A CA 2.136 54.142 52.037 -0.052 0.000 0.631 54 A CB -0.654 18.340 19.000 -0.011 0.000 0.814 54 A HN 0.234 nan 8.150 nan 0.000 0.446 55 A N -0.151 122.629 122.820 -0.067 0.000 1.933 55 A HA -0.148 4.172 4.320 0.000 0.000 0.218 55 A C 2.092 179.609 177.584 -0.112 0.000 1.175 55 A CA 1.722 53.715 52.037 -0.073 0.000 0.628 55 A CB -0.402 18.568 19.000 -0.049 0.000 0.814 55 A HN 0.552 nan 8.150 nan 0.000 0.444 56 K N -0.356 119.974 120.400 -0.116 0.000 2.057 56 K HA -0.135 4.185 4.320 0.000 0.000 0.207 56 K C 1.921 178.377 176.600 -0.241 0.000 1.049 56 K CA 1.357 57.559 56.287 -0.140 0.000 0.931 56 K CB -0.107 32.327 32.500 -0.109 0.000 0.714 56 K HN 0.192 nan 8.250 nan 0.000 0.440 57 K N 0.997 121.199 120.400 -0.330 0.000 2.057 57 K HA -0.099 4.221 4.320 0.000 0.000 0.206 57 K C 2.125 178.169 176.600 -0.926 0.000 1.050 57 K CA 0.740 56.606 56.287 -0.702 0.000 0.935 57 K CB -0.514 31.570 32.500 -0.693 0.000 0.715 57 K HN 0.083 nan 8.250 nan 0.000 0.439 58 L N 2.007 122.953 121.223 -0.461 0.000 2.079 58 L HA -0.171 4.169 4.340 0.000 0.000 0.210 58 L C 2.434 179.200 176.870 -0.174 0.000 1.081 58 L CA 1.798 56.508 54.840 -0.217 0.000 0.752 58 L CB -0.491 41.526 42.059 -0.068 0.000 0.896 58 L HN 0.198 nan 8.230 nan 0.000 0.433 59 Q N -0.043 119.650 119.800 -0.179 0.000 2.226 59 Q HA -0.230 4.110 4.340 0.000 0.000 0.204 59 Q C 1.925 177.845 176.000 -0.133 0.000 0.975 59 Q CA 1.951 57.676 55.803 -0.130 0.000 0.866 59 Q CB -0.010 28.663 28.738 -0.108 0.000 0.915 59 Q HN 0.730 nan 8.270 nan 0.000 0.440 60 E N -0.744 119.342 120.200 -0.189 0.000 2.046 60 E HA -0.101 4.249 4.350 0.000 0.000 0.190 60 E C 1.850 178.465 176.600 0.025 0.000 0.982 60 E CA 0.772 57.106 56.400 -0.110 0.000 0.800 60 E CB -0.089 29.522 29.700 -0.148 0.000 0.756 60 E HN 0.286 nan 8.360 nan 0.000 0.449 61 F N 0.780 120.693 119.950 -0.060 0.000 2.234 61 F HA -0.061 4.466 4.527 -0.000 0.000 0.299 61 F C 2.199 177.875 175.800 -0.207 0.000 1.087 61 F CA 0.375 58.343 58.000 -0.054 0.000 1.340 61 F CB -0.576 38.423 39.000 -0.000 0.000 1.031 61 F HN 0.015 nan 8.300 nan 0.000 0.500 62 I N 0.349 120.853 120.570 -0.110 0.000 3.176 62 I HA -0.187 3.983 4.170 0.000 0.000 0.275 62 I C 1.859 177.445 176.117 -0.884 0.000 1.298 62 I CA 1.317 62.357 61.300 -0.434 0.000 1.445 62 I CB -0.281 37.599 38.000 -0.200 0.000 1.075 62 I HN 0.198 nan 8.210 nan 0.000 0.482 63 T N -3.235 110.982 114.554 -0.561 0.000 3.086 63 T HA 0.111 4.461 4.350 0.000 0.000 0.250 63 T C 0.609 175.166 174.700 -0.239 0.000 1.074 63 T CA -0.323 61.534 62.100 -0.404 0.000 0.988 63 T CB -0.249 68.536 68.868 -0.138 0.000 0.988 63 T HN 0.195 nan 8.240 nan 0.000 0.530 64 F N 1.176 121.199 119.950 0.122 0.000 3.040 64 F HA -0.127 4.400 4.527 -0.000 0.000 0.298 64 F C 0.303 176.225 175.800 0.204 0.000 0.948 64 F CA -0.303 57.783 58.000 0.142 0.000 1.022 64 F CB -2.578 36.500 39.000 0.130 0.000 1.023 64 F HN 0.296 nan 8.300 nan 0.000 0.742 65 E N 0.938 121.295 120.200 0.261 0.000 2.302 65 E HA 0.739 5.089 4.350 0.000 0.000 0.255 65 E C 0.399 177.128 176.600 0.215 0.000 1.099 65 E CA -0.732 55.792 56.400 0.208 0.000 0.929 65 E CB 1.930 31.695 29.700 0.107 0.000 1.203 65 E HN 0.476 nan 8.360 nan 0.000 0.459 66 K N -1.693 118.805 120.400 0.163 0.000 2.499 66 K HA 0.681 5.001 4.320 0.000 0.000 0.277 66 K C 0.176 176.833 176.600 0.095 0.000 1.025 66 K CA -1.064 55.311 56.287 0.147 0.000 0.900 66 K CB 1.006 33.623 32.500 0.194 0.000 1.494 66 K HN 0.436 nan 8.250 nan 0.000 0.442 67 G N 0.049 108.899 108.800 0.082 0.000 2.525 67 G HA2 0.244 4.204 3.960 0.000 0.000 0.287 67 G HA3 0.244 4.204 3.960 0.000 0.000 0.287 67 G C 0.752 175.681 174.900 0.049 0.000 1.350 67 G CA -0.838 44.297 45.100 0.058 0.000 1.039 67 G HN 0.458 nan 8.290 nan 0.000 0.513 68 I N -0.076 120.515 120.570 0.035 0.000 2.202 68 I HA -0.024 4.146 4.170 0.000 0.000 0.242 68 I C 0.892 177.028 176.117 0.032 0.000 1.091 68 I CA 0.654 61.971 61.300 0.028 0.000 1.368 68 I CB -1.001 37.011 38.000 0.020 0.000 1.058 68 I HN 0.245 nan 8.210 nan 0.000 0.410 69 D N 0.952 121.371 120.400 0.032 0.000 2.382 69 D HA 0.404 5.044 4.640 0.000 0.000 0.240 69 D C 0.652 176.975 176.300 0.039 0.000 1.146 69 D CA 1.120 55.138 54.000 0.030 0.000 0.897 69 D CB 0.960 41.775 40.800 0.024 0.000 1.197 69 D HN 0.379 nan 8.370 nan 0.000 0.432 70 G N 1.377 110.198 108.800 0.035 0.000 2.712 70 G HA2 -0.097 3.863 3.960 0.000 0.000 0.686 70 G HA3 -0.097 3.863 3.960 0.000 0.000 0.686 70 G C -2.677 172.257 174.900 0.057 0.000 1.321 70 G CA -0.998 44.124 45.100 0.037 0.000 0.813 70 G HN 0.440 nan 8.290 nan 0.000 0.599 71 P HA 0.445 nan 4.420 nan 0.000 0.272 71 P C -0.464 176.912 177.300 0.126 0.000 1.223 71 P CA -0.392 62.755 63.100 0.078 0.000 0.784 71 P CB 0.660 32.384 31.700 0.039 0.000 0.923 72 F N 2.822 122.772 119.950 -0.000 0.000 2.438 72 F HA 0.222 4.749 4.527 -0.000 0.000 0.360 72 F C 1.129 176.923 175.800 -0.009 0.000 1.118 72 F CA 0.247 58.248 58.000 0.001 0.000 1.164 72 F CB 0.399 39.404 39.000 0.008 0.000 1.131 72 F HN 0.336 nan 8.300 nan 0.000 0.527 73 T N 0.460 114.738 114.554 -0.461 0.000 3.040 73 T HA 0.165 4.515 4.350 0.000 0.000 0.266 73 T C 0.792 175.160 174.700 -0.553 0.000 1.005 73 T CA -0.048 61.816 62.100 -0.393 0.000 0.906 73 T CB -0.254 68.489 68.868 -0.208 0.000 1.082 73 T HN 0.463 nan 8.240 nan 0.000 0.531 74 S N 1.418 116.566 115.700 -0.920 0.000 2.568 74 S HA 0.230 4.700 4.470 0.000 0.000 0.282 74 S C 0.893 175.159 174.600 -0.556 0.000 1.338 74 S CA -0.400 57.382 58.200 -0.698 0.000 1.045 74 S CB 0.891 63.716 63.200 -0.626 0.000 0.873 74 S HN 0.548 nan 8.310 nan 0.000 0.516 75 K N 2.940 123.139 120.400 -0.336 0.000 2.372 75 K HA 0.189 4.509 4.320 0.000 0.000 0.200 75 K C 0.049 176.563 176.600 -0.143 0.000 1.022 75 K CA -0.117 56.056 56.287 -0.190 0.000 1.125 75 K CB 0.022 32.434 32.500 -0.147 0.000 0.855 75 K HN 0.531 nan 8.250 nan 0.000 0.524 76 N N 0.000 118.567 118.700 -0.222 0.000 1.763 76 N HA 0.000 4.740 4.740 0.000 0.000 0.220 76 N CA 0.000 52.959 53.050 -0.152 0.000 0.885 76 N CB 0.000 38.195 38.487 -0.487 0.000 1.341 76 N HN 0.000 nan 8.380 nan 0.000 0.667