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 1xg0_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 3.064 122.665 119.600 0.001 0.000 2.390 2 M HA 0.164 4.644 4.480 -0.000 0.000 0.353 2 M C -0.252 176.049 176.300 0.002 0.000 1.623 2 M CA 0.557 55.858 55.300 0.002 0.000 1.065 2 M CB -0.843 31.758 32.600 0.002 0.000 2.025 2 M HN 0.944 nan 8.290 nan 0.000 0.461 6 A N 1.013 123.836 122.820 0.005 0.000 2.945 6 A HA -0.205 4.115 4.320 -0.000 0.000 0.263 6 A C 0.181 177.769 177.584 0.005 0.000 1.293 6 A CA 1.658 53.698 52.037 0.006 0.000 0.944 6 A CB -2.478 16.526 19.000 0.007 0.000 1.093 6 A HN 0.722 nan 8.150 nan 0.000 0.786 7 K N -0.270 120.133 120.400 0.005 0.000 2.218 7 K HA 0.650 4.970 4.320 -0.000 0.000 0.276 7 K C 0.167 176.769 176.600 0.004 0.000 1.022 7 K CA 0.526 56.816 56.287 0.005 0.000 0.946 7 K CB 1.252 33.755 32.500 0.005 0.000 1.000 7 K HN 1.089 nan 8.250 nan 0.000 0.468 8 A N 3.430 126.253 122.820 0.004 0.000 2.587 8 A HA 0.549 4.869 4.320 -0.000 0.000 0.293 8 A C -2.799 174.787 177.584 0.002 0.000 1.087 8 A CA -1.653 50.385 52.037 0.003 0.000 0.692 8 A CB 1.140 20.142 19.000 0.003 0.000 1.291 8 A HN 0.405 nan 8.150 nan 0.000 0.407 9 P HA 0.206 nan 4.420 nan 0.000 0.268 9 P C -0.907 176.392 177.300 -0.002 0.000 1.205 9 P CA 0.249 63.349 63.100 0.001 0.000 0.771 9 P CB 0.445 32.145 31.700 0.000 0.000 0.858 10 Q N 2.735 122.535 119.800 -0.001 0.000 2.339 10 Q HA 0.471 4.811 4.340 -0.000 0.000 0.268 10 Q C -1.149 174.844 176.000 -0.012 0.000 1.027 10 Q CA -0.510 55.288 55.803 -0.007 0.000 0.759 10 Q CB 0.624 29.360 28.738 -0.002 0.000 1.244 10 Q HN 0.397 nan 8.270 nan 0.000 0.464 11 I N 2.732 123.287 120.570 -0.026 0.000 2.392 11 I HA 0.400 4.570 4.170 -0.000 0.000 0.295 11 I C -0.409 175.655 176.117 -0.087 0.000 0.985 11 I CA -0.492 60.785 61.300 -0.038 0.000 1.221 11 I CB 2.143 40.122 38.000 -0.035 0.000 1.366 11 I HN 0.513 nan 8.210 nan 0.000 0.467 12 T N 6.623 121.102 114.554 -0.124 0.000 2.840 12 T HA 0.557 4.907 4.350 -0.000 0.000 0.287 12 T C -0.267 174.211 174.700 -0.370 0.000 0.991 12 T CA -0.356 61.542 62.100 -0.335 0.000 0.964 12 T CB 1.221 69.780 68.868 -0.515 0.000 0.954 12 T HN 0.256 nan 8.240 nan 0.000 0.438 13 I N 3.645 123.994 120.570 -0.369 0.000 2.330 13 I HA 0.377 4.547 4.170 -0.000 0.000 0.289 13 I C -0.944 174.992 176.117 -0.302 0.000 1.001 13 I CA -0.710 60.463 61.300 -0.212 0.000 1.193 13 I CB 0.727 38.667 38.000 -0.100 0.000 1.345 13 I HN 0.586 nan 8.210 nan 0.000 0.461 14 F N 4.290 124.133 119.950 -0.178 0.000 2.307 14 F HA 0.210 4.736 4.527 -0.001 0.000 0.369 14 F C 0.399 176.060 175.800 -0.232 0.000 1.076 14 F CA -0.874 56.879 58.000 -0.411 0.000 1.149 14 F CB 0.443 39.037 39.000 -0.676 0.000 1.410 14 F HN 0.358 nan 8.300 nan 0.000 0.481 15 D N 2.789 123.260 120.400 0.119 0.000 2.494 15 D HA 0.062 4.702 4.640 -0.000 0.000 0.217 15 D C 0.150 176.655 176.300 0.341 0.000 1.153 15 D CA 0.060 54.160 54.000 0.166 0.000 0.954 15 D CB -0.132 40.738 40.800 0.116 0.000 1.034 15 D HN 0.632 nan 8.370 nan 0.000 0.518 16 H N 2.854 121.980 119.070 0.093 0.000 2.490 16 H HA 0.221 4.778 4.556 0.001 0.000 0.285 16 H C 0.183 175.533 175.328 0.038 0.000 1.127 16 H CA -0.685 55.407 56.048 0.072 0.000 0.993 16 H CB 0.529 30.340 29.762 0.081 0.000 1.653 16 H HN 0.038 nan 8.280 nan 0.000 0.557 17 R N 0.349 120.933 120.500 0.141 0.000 2.502 17 R HA 0.003 4.343 4.340 -0.000 0.000 0.292 17 R C 1.039 177.369 176.300 0.049 0.000 0.998 17 R CA 1.020 57.166 56.100 0.076 0.000 1.056 17 R CB 0.316 30.651 30.300 0.059 0.000 0.939 17 R HN 0.710 nan 8.270 nan 0.000 0.411 18 G N 1.951 110.771 108.800 0.034 0.000 2.176 18 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.253 18 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.253 18 G C 0.327 175.229 174.900 0.004 0.000 0.979 18 G CA 0.027 45.137 45.100 0.016 0.000 0.641 18 G HN 0.736 nan 8.290 nan 0.000 0.530 19 C N 2.434 121.739 119.300 0.008 0.000 2.632 19 C HA 0.599 5.059 4.460 -0.000 0.000 0.415 19 C C 2.335 177.321 174.990 -0.006 0.000 1.332 19 C CA 0.776 59.781 59.018 -0.021 0.000 1.874 19 C CB 0.197 27.917 27.740 -0.034 0.000 2.596 19 C HN 1.090 nan 8.230 nan 0.000 0.590 20 S N 4.583 120.274 115.700 -0.015 0.000 2.561 20 S HA -0.002 4.468 4.470 -0.000 0.000 0.225 20 S C 0.987 175.585 174.600 -0.004 0.000 0.977 20 S CA 0.166 58.361 58.200 -0.008 0.000 0.926 20 S CB -0.232 62.962 63.200 -0.010 0.000 0.769 20 S HN 0.842 nan 8.310 nan 0.000 0.533 21 R N 2.750 123.249 120.500 -0.002 0.000 2.288 21 R HA 0.479 4.819 4.340 -0.000 0.000 0.330 21 R C -0.153 176.151 176.300 0.007 0.000 1.069 21 R CA 0.125 56.228 56.100 0.005 0.000 0.941 21 R CB -0.027 30.282 30.300 0.015 0.000 0.998 21 R HN 0.349 nan 8.270 nan 0.000 0.452 22 A N 7.653 130.471 122.820 -0.002 0.000 2.477 22 A HA 0.308 4.628 4.320 -0.000 0.000 0.246 22 A C -1.905 175.667 177.584 -0.020 0.000 1.078 22 A CA -1.084 50.949 52.037 -0.007 0.000 0.770 22 A CB -0.161 18.834 19.000 -0.009 0.000 1.011 22 A HN 0.601 nan 8.150 nan 0.000 0.494 23 P HA 0.179 nan 4.420 nan 0.000 0.268 23 P C -0.320 176.949 177.300 -0.052 0.000 1.205 23 P CA 0.076 63.143 63.100 -0.056 0.000 0.771 23 P CB 0.594 32.263 31.700 -0.053 0.000 0.858 24 K N 0.665 121.025 120.400 -0.067 0.000 2.603 24 K HA 0.248 4.568 4.320 -0.000 0.000 0.195 24 K C 0.182 176.749 176.600 -0.055 0.000 1.213 24 K CA -0.183 56.074 56.287 -0.050 0.000 1.084 24 K CB 0.330 32.808 32.500 -0.037 0.000 0.981 24 K HN 0.022 nan 8.250 nan 0.000 0.577 25 E N 1.378 121.531 120.200 -0.078 0.000 2.473 25 E HA 0.048 4.398 4.350 -0.000 0.000 0.204 25 E C 0.077 176.640 176.600 -0.062 0.000 0.994 25 E CA 0.056 56.410 56.400 -0.075 0.000 0.945 25 E CB 1.049 30.683 29.700 -0.111 0.000 0.990 25 E HN 0.409 nan 8.360 nan 0.000 0.493 26 S N -0.265 115.400 115.700 -0.060 0.000 2.600 26 S HA 0.213 4.682 4.470 -0.000 0.000 0.265 26 S C 1.012 175.595 174.600 -0.028 0.000 1.325 26 S CA 0.208 58.383 58.200 -0.042 0.000 1.002 26 S CB 1.236 64.413 63.200 -0.040 0.000 0.921 26 S HN 0.160 nan 8.310 nan 0.000 0.554 27 T N -3.706 110.836 114.554 -0.020 0.000 3.087 27 T HA 0.380 4.730 4.350 -0.000 0.000 0.283 27 T C 0.970 175.664 174.700 -0.010 0.000 0.956 27 T CA 0.119 62.211 62.100 -0.014 0.000 0.894 27 T CB -0.083 68.778 68.868 -0.011 0.000 1.160 27 T HN 0.866 nan 8.240 nan 0.000 0.532 28 G N 0.391 109.185 108.800 -0.010 0.000 3.651 28 G HA2 0.579 4.539 3.960 -0.000 0.000 0.279 28 G HA3 0.579 4.539 3.960 -0.000 0.000 0.279 28 G C 0.862 175.758 174.900 -0.007 0.000 1.024 28 G CA 0.062 45.158 45.100 -0.007 0.000 0.813 28 G HN 0.987 nan 8.290 nan 0.000 0.518 29 G N 0.492 109.287 108.800 -0.009 0.000 2.681 29 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.220 29 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.220 29 G C -0.636 174.259 174.900 -0.007 0.000 1.353 29 G CA -0.687 44.409 45.100 -0.008 0.000 0.872 29 G HN 0.353 nan 8.290 nan 0.000 0.557 30 K N 0.152 120.549 120.400 -0.005 0.000 2.221 30 K HA 0.679 4.999 4.320 -0.000 0.000 0.258 30 K C 1.110 177.709 176.600 -0.002 0.000 0.944 30 K CA -0.085 56.199 56.287 -0.004 0.000 0.823 30 K CB 1.643 34.141 32.500 -0.004 0.000 1.113 30 K HN 0.956 nan 8.250 nan 0.000 0.431 31 A N 1.349 124.168 122.820 -0.001 0.000 2.067 31 A HA 0.131 4.451 4.320 -0.000 0.000 0.217 31 A C 1.119 178.704 177.584 0.002 0.000 1.156 31 A CA 1.236 53.273 52.037 0.001 0.000 0.683 31 A CB -0.446 18.556 19.000 0.003 0.000 0.808 31 A HN 0.980 nan 8.150 nan 0.000 0.455 32 G N -2.123 106.678 108.800 0.001 0.000 2.225 32 G HA2 0.258 4.218 3.960 -0.000 0.000 0.264 32 G HA3 0.258 4.218 3.960 -0.000 0.000 0.264 32 G C 0.644 175.546 174.900 0.004 0.000 1.060 32 G CA 0.626 45.727 45.100 0.002 0.000 0.833 32 G HN 1.883 nan 8.290 nan 0.000 0.498 33 G N -1.641 107.162 108.800 0.005 0.000 2.428 33 G HA2 0.638 4.597 3.960 -0.000 0.000 0.305 33 G HA3 0.638 4.597 3.960 -0.000 0.000 0.305 33 G C 0.592 175.498 174.900 0.009 0.000 1.260 33 G CA 0.660 45.764 45.100 0.007 0.000 0.853 33 G HN 0.964 nan 8.290 nan 0.000 0.480 34 Q N -0.361 119.446 119.800 0.012 0.000 2.364 34 Q HA -0.041 4.299 4.340 -0.000 0.000 0.207 34 Q C 0.896 176.907 176.000 0.019 0.000 0.970 34 Q CA 1.849 57.662 55.803 0.017 0.000 0.888 34 Q CB -0.076 28.674 28.738 0.020 0.000 0.951 34 Q HN 0.365 nan 8.270 nan 0.000 0.469 35 D N 1.874 122.283 120.400 0.014 0.000 2.265 35 D HA -0.139 4.500 4.640 -0.000 0.000 0.208 35 D C 0.792 177.097 176.300 0.008 0.000 0.977 35 D CA 0.986 54.994 54.000 0.013 0.000 0.871 35 D CB -0.163 40.642 40.800 0.009 0.000 0.925 35 D HN 0.362 nan 8.370 nan 0.000 0.485 36 D N 0.327 120.731 120.400 0.006 0.000 2.378 36 D HA -0.060 4.580 4.640 -0.000 0.000 0.227 36 D C 0.781 177.081 176.300 0.001 0.000 1.012 36 D CA 0.486 54.486 54.000 -0.000 0.000 0.905 36 D CB 0.055 40.855 40.800 -0.000 0.000 0.895 36 D HN 0.423 nan 8.370 nan 0.000 0.532 37 E N -0.668 119.541 120.200 0.014 0.000 2.693 37 E HA 0.224 4.574 4.350 -0.000 0.000 0.214 37 E C 0.236 176.861 176.600 0.042 0.000 0.990 37 E CA -0.047 56.370 56.400 0.029 0.000 1.047 37 E CB 0.858 30.584 29.700 0.044 0.000 1.039 37 E HN 0.155 nan 8.360 nan 0.000 0.475 38 M N 1.127 120.739 119.600 0.020 0.000 2.619 38 M HA 0.576 5.056 4.480 -0.000 0.000 0.297 38 M C -0.862 175.440 176.300 0.004 0.000 1.229 38 M CA -0.750 54.566 55.300 0.028 0.000 0.860 38 M CB 2.832 35.458 32.600 0.043 0.000 1.741 38 M HN -0.041 nan 8.290 nan 0.000 0.462 39 M N 1.366 120.990 119.600 0.039 0.000 2.471 39 M HA 0.562 5.041 4.480 -0.000 0.000 0.284 39 M C -2.243 174.155 176.300 0.163 0.000 1.203 39 M CA -0.675 54.659 55.300 0.056 0.000 0.915 39 M CB 2.229 34.792 32.600 -0.062 0.000 1.734 39 M HN 0.478 nan 8.290 nan 0.000 0.485 40 V N 3.761 123.742 119.914 0.112 0.000 2.417 40 V HA 0.526 4.646 4.120 -0.000 0.000 0.291 40 V C -0.586 175.580 176.094 0.121 0.000 1.024 40 V CA -0.634 61.729 62.300 0.106 0.000 0.861 40 V CB 1.648 33.500 31.823 0.047 0.000 0.985 40 V HN 0.768 nan 8.190 nan 0.000 0.436 41 K N 3.907 124.402 120.400 0.159 0.000 2.221 41 K HA 0.782 5.102 4.320 -0.000 0.000 0.258 41 K C -1.669 174.971 176.600 0.066 0.000 0.944 41 K CA -0.476 55.895 56.287 0.140 0.000 0.823 41 K CB 1.996 34.658 32.500 0.271 0.000 1.113 41 K HN 0.482 nan 8.250 nan 0.000 0.431 42 V N 2.881 122.822 119.914 0.046 0.000 2.577 42 V HA 0.641 4.761 4.120 -0.000 0.000 0.303 42 V C -0.637 175.472 176.094 0.025 0.000 1.042 42 V CA -0.791 61.524 62.300 0.026 0.000 0.872 42 V CB 1.305 33.138 31.823 0.017 0.000 0.998 42 V HN 0.973 nan 8.190 nan 0.000 0.423 43 A N 3.028 125.860 122.820 0.020 0.000 2.387 43 A HA 0.910 5.229 4.320 -0.000 0.000 0.303 43 A C -0.332 177.259 177.584 0.011 0.000 1.145 43 A CA -0.659 51.388 52.037 0.018 0.000 0.801 43 A CB 2.075 21.088 19.000 0.021 0.000 1.342 43 A HN 0.773 nan 8.150 nan 0.000 0.440 44 S N 0.380 116.086 115.700 0.010 0.000 2.594 44 S HA 0.654 5.124 4.470 -0.000 0.000 0.322 44 S C -0.383 174.222 174.600 0.008 0.000 1.085 44 S CA 0.123 58.328 58.200 0.008 0.000 1.116 44 S CB 0.024 63.228 63.200 0.007 0.000 0.979 44 S HN 1.398 nan 8.310 nan 0.000 0.465 45 T N 1.425 115.984 114.554 0.007 0.000 2.906 45 T HA 0.522 4.872 4.350 -0.000 0.000 0.295 45 T C -0.628 174.076 174.700 0.006 0.000 1.061 45 T CA -0.991 61.113 62.100 0.007 0.000 1.000 45 T CB 1.303 70.176 68.868 0.008 0.000 1.103 45 T HN 0.549 nan 8.240 nan 0.000 0.486 46 K N 1.687 122.090 120.400 0.006 0.000 2.412 46 K HA 0.401 4.721 4.320 -0.000 0.000 0.281 46 K C -0.608 175.996 176.600 0.006 0.000 1.027 46 K CA -0.545 55.745 56.287 0.006 0.000 0.989 46 K CB 0.345 32.849 32.500 0.006 0.000 0.935 46 K HN 0.522 nan 8.250 nan 0.000 0.475 47 V N 4.269 124.186 119.914 0.006 0.000 2.432 47 V HA 0.256 4.376 4.120 -0.000 0.000 0.275 47 V C 0.085 176.184 176.094 0.008 0.000 1.043 47 V CA -0.507 61.797 62.300 0.007 0.000 0.925 47 V CB 0.989 32.816 31.823 0.008 0.000 0.985 47 V HN 1.007 nan 8.190 nan 0.000 0.466 48 T N 1.683 116.242 114.554 0.008 0.000 2.912 48 T HA 0.778 5.128 4.350 -0.000 0.000 0.299 48 T C -1.071 173.634 174.700 0.008 0.000 1.052 48 T CA -0.721 61.384 62.100 0.007 0.000 0.996 48 T CB 1.847 70.718 68.868 0.006 0.000 1.070 48 T HN 0.286 nan 8.240 nan 0.000 0.465 49 V N 2.952 122.871 119.914 0.008 0.000 2.531 49 V HA 0.630 4.750 4.120 -0.000 0.000 0.301 49 V C 0.593 176.689 176.094 0.003 0.000 1.034 49 V CA -0.876 61.428 62.300 0.007 0.000 0.865 49 V CB 1.781 33.612 31.823 0.013 0.000 0.995 49 V HN 1.253 nan 8.190 nan 0.000 0.424 50 S N 2.844 118.543 115.700 -0.002 0.000 2.593 50 S HA 0.248 4.718 4.470 -0.000 0.000 0.269 50 S C 0.854 175.450 174.600 -0.008 0.000 1.334 50 S CA -0.300 57.898 58.200 -0.005 0.000 1.015 50 S CB 1.016 64.212 63.200 -0.007 0.000 0.912 50 S HN 0.745 nan 8.310 nan 0.000 0.541 51 E N 1.194 121.390 120.200 -0.007 0.000 2.110 51 E HA -0.157 4.193 4.350 -0.000 0.000 0.193 51 E C 2.317 178.907 176.600 -0.018 0.000 0.988 51 E CA 1.527 57.921 56.400 -0.009 0.000 0.804 51 E CB -0.278 29.419 29.700 -0.006 0.000 0.745 51 E HN 0.905 nan 8.360 nan 0.000 0.458 52 S N 1.360 117.049 115.700 -0.019 0.000 2.368 52 S HA -0.188 4.281 4.470 -0.000 0.000 0.225 52 S C 1.554 176.131 174.600 -0.037 0.000 1.030 52 S CA 1.347 59.532 58.200 -0.026 0.000 0.999 52 S CB -0.221 62.966 63.200 -0.022 0.000 0.844 52 S HN 0.091 nan 8.310 nan 0.000 0.459 53 D N 2.435 122.815 120.400 -0.034 0.000 2.117 53 D HA 0.102 4.742 4.640 -0.000 0.000 0.198 53 D C 2.279 178.538 176.300 -0.068 0.000 0.982 53 D CA 1.401 55.373 54.000 -0.047 0.000 0.828 53 D CB -0.718 40.063 40.800 -0.032 0.000 0.967 53 D HN 0.541 nan 8.370 nan 0.000 0.464 54 A N 0.907 123.697 122.820 -0.050 0.000 1.933 54 A HA -0.055 4.264 4.320 -0.000 0.000 0.218 54 A C 2.290 179.821 177.584 -0.089 0.000 1.175 54 A CA 2.091 54.094 52.037 -0.057 0.000 0.628 54 A CB -0.650 18.341 19.000 -0.015 0.000 0.814 54 A HN 0.231 nan 8.150 nan 0.000 0.444 55 A N -0.029 122.749 122.820 -0.070 0.000 1.902 55 A HA -0.164 4.156 4.320 -0.000 0.000 0.217 55 A C 2.104 179.619 177.584 -0.114 0.000 1.181 55 A CA 1.771 53.763 52.037 -0.075 0.000 0.623 55 A CB -0.415 18.555 19.000 -0.050 0.000 0.818 55 A HN 0.556 nan 8.150 nan 0.000 0.443 56 K N -0.334 119.995 120.400 -0.119 0.000 2.057 56 K HA -0.128 4.192 4.320 -0.000 0.000 0.207 56 K C 1.964 178.420 176.600 -0.241 0.000 1.049 56 K CA 1.333 57.535 56.287 -0.141 0.000 0.931 56 K CB -0.131 32.303 32.500 -0.110 0.000 0.714 56 K HN 0.207 nan 8.250 nan 0.000 0.440 57 K N 1.087 121.286 120.400 -0.336 0.000 2.057 57 K HA -0.128 4.191 4.320 -0.000 0.000 0.207 57 K C 2.160 178.207 176.600 -0.922 0.000 1.049 57 K CA 0.839 56.694 56.287 -0.720 0.000 0.931 57 K CB -0.586 31.471 32.500 -0.737 0.000 0.714 57 K HN 0.088 nan 8.250 nan 0.000 0.440 58 L N 2.059 123.008 121.223 -0.457 0.000 2.042 58 L HA -0.183 4.157 4.340 -0.000 0.000 0.210 58 L C 2.450 179.218 176.870 -0.170 0.000 1.076 58 L CA 1.830 56.543 54.840 -0.213 0.000 0.749 58 L CB -0.563 41.454 42.059 -0.071 0.000 0.893 58 L HN 0.214 nan 8.230 nan 0.000 0.432 59 Q N -0.109 119.585 119.800 -0.176 0.000 2.226 59 Q HA -0.223 4.117 4.340 -0.000 0.000 0.204 59 Q C 1.921 177.847 176.000 -0.124 0.000 0.975 59 Q CA 1.882 57.610 55.803 -0.124 0.000 0.866 59 Q CB 0.003 28.679 28.738 -0.103 0.000 0.915 59 Q HN 0.732 nan 8.270 nan 0.000 0.440 60 E N -0.892 119.200 120.200 -0.179 0.000 2.051 60 E HA -0.067 4.283 4.350 -0.000 0.000 0.189 60 E C 1.953 178.581 176.600 0.047 0.000 0.979 60 E CA 0.784 57.128 56.400 -0.094 0.000 0.803 60 E CB -0.173 29.450 29.700 -0.127 0.000 0.761 60 E HN 0.409 nan 8.360 nan 0.000 0.451 61 F N 0.800 120.716 119.950 -0.057 0.000 2.234 61 F HA -0.085 4.442 4.527 -0.000 0.000 0.299 61 F C 2.414 178.095 175.800 -0.198 0.000 1.087 61 F CA -0.014 57.957 58.000 -0.050 0.000 1.340 61 F CB 0.013 39.015 39.000 0.004 0.000 1.031 61 F HN 0.018 nan 8.300 nan 0.000 0.500 62 I N 0.956 121.472 120.570 -0.091 0.000 2.916 62 I HA -0.210 3.960 4.170 -0.000 0.000 0.267 62 I C 2.179 177.767 176.117 -0.882 0.000 1.263 62 I CA 1.361 62.419 61.300 -0.404 0.000 1.471 62 I CB -0.152 37.737 38.000 -0.183 0.000 1.089 62 I HN 0.157 nan 8.210 nan 0.000 0.468 63 T N -3.261 110.956 114.554 -0.561 0.000 3.060 63 T HA 0.118 4.468 4.350 -0.000 0.000 0.249 63 T C 0.819 175.344 174.700 -0.293 0.000 1.079 63 T CA -0.177 61.670 62.100 -0.421 0.000 1.013 63 T CB -0.437 68.343 68.868 -0.147 0.000 0.975 63 T HN 0.354 nan 8.240 nan 0.000 0.518 64 F N 1.014 121.037 119.950 0.121 0.000 3.071 64 F HA -0.157 4.370 4.527 -0.000 0.000 0.295 64 F C 0.371 176.295 175.800 0.206 0.000 0.919 64 F CA -0.188 57.897 58.000 0.142 0.000 1.050 64 F CB -2.047 37.031 39.000 0.130 0.000 1.040 64 F HN 0.248 nan 8.300 nan 0.000 0.692 65 E N 1.417 121.766 120.200 0.248 0.000 2.302 65 E HA 0.704 5.054 4.350 -0.000 0.000 0.255 65 E C 0.171 176.895 176.600 0.206 0.000 1.099 65 E CA -0.690 55.828 56.400 0.196 0.000 0.929 65 E CB 1.813 31.574 29.700 0.102 0.000 1.203 65 E HN 0.477 nan 8.360 nan 0.000 0.459 66 K N -1.755 118.738 120.400 0.156 0.000 2.499 66 K HA 0.672 4.992 4.320 -0.000 0.000 0.277 66 K C 0.165 176.821 176.600 0.093 0.000 1.025 66 K CA -1.062 55.310 56.287 0.141 0.000 0.900 66 K CB 0.932 33.545 32.500 0.188 0.000 1.494 66 K HN 0.434 nan 8.250 nan 0.000 0.442 67 G N 0.065 108.913 108.800 0.080 0.000 2.535 67 G HA2 0.237 4.197 3.960 -0.000 0.000 0.282 67 G HA3 0.237 4.197 3.960 -0.000 0.000 0.282 67 G C 0.794 175.723 174.900 0.048 0.000 1.350 67 G CA -0.848 44.286 45.100 0.057 0.000 1.039 67 G HN 0.468 nan 8.290 nan 0.000 0.509 68 I N -0.111 120.480 120.570 0.035 0.000 2.202 68 I HA -0.039 4.131 4.170 -0.000 0.000 0.242 68 I C 0.891 177.027 176.117 0.032 0.000 1.091 68 I CA 0.717 62.034 61.300 0.028 0.000 1.368 68 I CB -1.018 36.993 38.000 0.019 0.000 1.058 68 I HN 0.249 nan 8.210 nan 0.000 0.410 69 D N 0.976 121.395 120.400 0.032 0.000 2.382 69 D HA 0.399 5.039 4.640 -0.000 0.000 0.240 69 D C 0.666 176.989 176.300 0.039 0.000 1.146 69 D CA 1.149 55.167 54.000 0.030 0.000 0.897 69 D CB 0.893 41.707 40.800 0.024 0.000 1.197 69 D HN 0.390 nan 8.370 nan 0.000 0.432 70 G N 1.424 110.245 108.800 0.035 0.000 2.712 70 G HA2 -0.099 3.861 3.960 -0.000 0.000 0.686 70 G HA3 -0.099 3.861 3.960 -0.000 0.000 0.686 70 G C -2.634 172.300 174.900 0.057 0.000 1.321 70 G CA -0.964 44.158 45.100 0.037 0.000 0.813 70 G HN 0.445 nan 8.290 nan 0.000 0.599 71 P HA 0.448 nan 4.420 nan 0.000 0.272 71 P C -0.485 176.891 177.300 0.127 0.000 1.230 71 P CA -0.421 62.726 63.100 0.078 0.000 0.788 71 P CB 0.618 32.341 31.700 0.039 0.000 0.949 72 F N 2.376 122.326 119.950 -0.000 0.000 2.413 72 F HA 0.239 4.766 4.527 -0.000 0.000 0.359 72 F C 1.113 176.907 175.800 -0.009 0.000 1.122 72 F CA 0.112 58.112 58.000 0.001 0.000 1.160 72 F CB 0.361 39.366 39.000 0.008 0.000 1.146 72 F HN 0.314 nan 8.300 nan 0.000 0.514 73 T N 0.438 114.721 114.554 -0.451 0.000 3.044 73 T HA 0.164 4.514 4.350 -0.000 0.000 0.260 73 T C 0.838 175.203 174.700 -0.557 0.000 1.019 73 T CA -0.010 61.855 62.100 -0.392 0.000 0.921 73 T CB -0.221 68.523 68.868 -0.207 0.000 1.053 73 T HN 0.459 nan 8.240 nan 0.000 0.533 74 S N 0.990 116.131 115.700 -0.930 0.000 2.579 74 S HA 0.258 4.728 4.470 -0.000 0.000 0.275 74 S C 0.790 175.062 174.600 -0.548 0.000 1.345 74 S CA -0.380 57.395 58.200 -0.708 0.000 1.031 74 S CB 0.608 63.430 63.200 -0.630 0.000 0.892 74 S HN 0.447 nan 8.310 nan 0.000 0.529 75 K N 2.093 122.294 120.400 -0.332 0.000 2.373 75 K HA 0.256 4.575 4.320 -0.000 0.000 0.202 75 K C 0.052 176.571 176.600 -0.135 0.000 1.025 75 K CA -0.137 56.038 56.287 -0.188 0.000 1.115 75 K CB 0.210 32.621 32.500 -0.149 0.000 0.858 75 K HN 0.461 nan 8.250 nan 0.000 0.525 76 N N 0.000 118.579 118.700 -0.201 0.000 1.763 76 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 76 N CA 0.000 52.965 53.050 -0.141 0.000 0.885 76 N CB 0.000 38.188 38.487 -0.498 0.000 1.341 76 N HN 0.000 nan 8.380 nan 0.000 0.667