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 2uxc_1_J DATA FIRST_RESID 3 DATA SEQUENCE KIRIKLRGFD HKTLDASAQK IVEAARRSGA QVSGPIPLPT RVRRFTVIRG DATA SEQUENCE PFKHKDSREH FELRTHNRLV DIINPNRKTI EQLMTLDLPT GVEIEIKTV 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.601 176.600 0.001 0.000 0.988 3 K CA 0.000 56.288 56.287 0.001 0.000 0.838 3 K CB 0.000 32.501 32.500 0.001 0.000 1.064 4 I N 2.123 122.694 120.570 0.001 0.000 2.605 4 I HA 0.222 4.392 4.170 0.000 0.000 0.276 4 I C -0.269 175.849 176.117 0.002 0.000 1.161 4 I CA -0.631 60.670 61.300 0.001 0.000 1.064 4 I CB 1.328 39.328 38.000 0.000 0.000 1.238 4 I HN 0.209 nan 8.210 nan 0.000 0.487 5 R N 6.158 126.659 120.500 0.002 0.000 2.449 5 R HA 0.446 4.786 4.340 0.000 0.000 0.296 5 R C -0.234 176.067 176.300 0.002 0.000 1.047 5 R CA 0.375 56.477 56.100 0.003 0.000 1.018 5 R CB 0.574 30.876 30.300 0.003 0.000 0.962 5 R HN 0.608 nan 8.270 nan 0.000 0.428 6 I N 0.077 120.649 120.570 0.003 0.000 2.769 6 I HA 0.279 4.449 4.170 0.000 0.000 0.272 6 I C -0.685 175.434 176.117 0.004 0.000 1.408 6 I CA -0.878 60.423 61.300 0.002 0.000 0.925 6 I CB 1.052 39.052 38.000 0.000 0.000 1.407 6 I HN 0.247 nan 8.210 nan 0.000 0.550 7 K N 4.075 124.479 120.400 0.005 0.000 2.326 7 K HA 0.587 4.907 4.320 0.000 0.000 0.275 7 K C -0.799 175.805 176.600 0.007 0.000 1.018 7 K CA -0.203 56.090 56.287 0.010 0.000 0.962 7 K CB 1.485 33.992 32.500 0.011 0.000 0.953 7 K HN 0.528 nan 8.250 nan 0.000 0.475 8 L N 3.769 125.000 121.223 0.014 0.000 2.346 8 L HA 0.517 4.857 4.340 0.000 0.000 0.276 8 L C -0.257 176.626 176.870 0.023 0.000 1.006 8 L CA -0.809 54.037 54.840 0.010 0.000 0.817 8 L CB 1.612 43.678 42.059 0.011 0.000 1.272 8 L HN 0.624 nan 8.230 nan 0.000 0.421 9 R N 1.767 122.270 120.500 0.006 0.000 2.539 9 R HA 0.745 5.085 4.340 0.000 0.000 0.295 9 R C -0.861 175.419 176.300 -0.034 0.000 1.138 9 R CA -0.579 55.530 56.100 0.015 0.000 0.936 9 R CB 1.474 31.776 30.300 0.005 0.000 1.182 9 R HN 0.660 nan 8.270 nan 0.000 0.459 10 G N 0.953 109.771 108.800 0.031 0.000 2.630 10 G HA2 0.456 4.416 3.960 0.000 0.000 0.296 10 G HA3 0.456 4.416 3.960 0.000 0.000 0.296 10 G C -0.411 174.610 174.900 0.202 0.000 1.285 10 G CA -1.036 44.053 45.100 -0.018 0.000 0.958 10 G HN 0.495 nan 8.290 nan 0.000 0.479 11 F N -0.975 119.051 119.950 0.126 0.000 2.743 11 F HA 0.163 4.690 4.527 -0.000 0.000 0.297 11 F C 0.974 176.925 175.800 0.252 0.000 1.131 11 F CA -0.156 57.938 58.000 0.157 0.000 1.426 11 F CB 0.831 39.883 39.000 0.086 0.000 1.116 11 F HN 0.183 nan 8.300 nan 0.000 0.583 12 D N 0.187 120.802 120.400 0.358 0.000 2.192 12 D HA 0.021 4.661 4.640 0.000 0.000 0.246 12 D C 0.046 176.399 176.300 0.088 0.000 1.042 12 D CA -0.320 53.818 54.000 0.230 0.000 0.847 12 D CB 0.902 41.773 40.800 0.117 0.000 1.186 12 D HN 0.213 nan 8.370 nan 0.000 0.461 13 H N 2.408 121.346 119.070 -0.219 0.000 2.813 13 H HA 0.319 4.875 4.556 -0.000 0.000 0.312 13 H C -0.244 174.990 175.328 -0.157 0.000 1.228 13 H CA -0.156 55.668 56.048 -0.373 0.000 1.154 13 H CB 0.171 29.573 29.762 -0.599 0.000 1.418 13 H HN 0.414 nan 8.280 nan 0.000 0.525 14 K N -1.221 119.011 120.400 -0.281 0.000 2.479 14 K HA -0.035 4.285 4.320 0.000 0.000 0.175 14 K C 1.510 178.041 176.600 -0.116 0.000 1.873 14 K CA 0.593 56.733 56.287 -0.244 0.000 1.147 14 K CB 0.433 32.743 32.500 -0.316 0.000 1.777 14 K HN 0.113 nan 8.250 nan 0.000 0.558 15 T N 1.233 115.744 114.554 -0.072 0.000 2.951 15 T HA 0.103 4.453 4.350 0.000 0.000 0.268 15 T C 1.504 176.187 174.700 -0.028 0.000 1.073 15 T CA 0.931 63.011 62.100 -0.033 0.000 1.134 15 T CB 0.131 68.999 68.868 -0.001 0.000 0.884 15 T HN 0.060 nan 8.240 nan 0.000 0.479 16 L N -0.292 120.915 121.223 -0.026 0.000 2.269 16 L HA 0.180 4.520 4.340 0.000 0.000 0.200 16 L C 2.137 178.992 176.870 -0.025 0.000 1.069 16 L CA 0.570 55.403 54.840 -0.012 0.000 0.804 16 L CB -0.262 41.809 42.059 0.019 0.000 0.987 16 L HN 0.055 nan 8.230 nan 0.000 0.468 17 D N 0.692 121.063 120.400 -0.047 0.000 2.403 17 D HA -0.090 4.550 4.640 0.000 0.000 0.227 17 D C 1.586 177.857 176.300 -0.047 0.000 0.995 17 D CA 1.050 55.021 54.000 -0.049 0.000 0.928 17 D CB 0.460 41.213 40.800 -0.078 0.000 0.887 17 D HN 0.344 nan 8.370 nan 0.000 0.529 18 A N -0.030 122.762 122.820 -0.046 0.000 1.969 18 A HA 0.004 4.324 4.320 0.000 0.000 0.205 18 A C 2.069 179.637 177.584 -0.027 0.000 1.364 18 A CA 0.579 52.593 52.037 -0.038 0.000 0.756 18 A CB -0.325 18.649 19.000 -0.043 0.000 0.988 18 A HN 0.136 nan 8.150 nan 0.000 0.490 19 S N -0.156 115.529 115.700 -0.025 0.000 2.493 19 S HA -0.001 4.469 4.470 0.000 0.000 0.243 19 S C 1.614 176.205 174.600 -0.015 0.000 0.991 19 S CA 1.649 59.837 58.200 -0.020 0.000 0.957 19 S CB -0.281 62.907 63.200 -0.020 0.000 0.756 19 S HN 0.809 nan 8.310 nan 0.000 0.521 20 A N -0.234 122.577 122.820 -0.014 0.000 2.167 20 A HA 0.321 4.641 4.320 0.000 0.000 0.208 20 A C 1.841 179.419 177.584 -0.010 0.000 1.198 20 A CA 0.504 52.536 52.037 -0.009 0.000 0.863 20 A CB -0.397 18.600 19.000 -0.004 0.000 0.904 20 A HN 0.484 nan 8.150 nan 0.000 0.484 21 Q N 0.844 120.635 119.800 -0.014 0.000 2.436 21 Q HA -0.003 4.337 4.340 0.000 0.000 0.209 21 Q C 1.504 177.497 176.000 -0.012 0.000 0.965 21 Q CA 1.547 57.342 55.803 -0.014 0.000 0.910 21 Q CB -0.309 28.418 28.738 -0.019 0.000 0.980 21 Q HN 0.703 nan 8.270 nan 0.000 0.491 22 K N -0.544 119.849 120.400 -0.012 0.000 1.995 22 K HA -0.018 4.302 4.320 0.000 0.000 0.207 22 K C 1.639 178.234 176.600 -0.008 0.000 1.041 22 K CA 1.149 57.430 56.287 -0.010 0.000 0.942 22 K CB -0.147 32.346 32.500 -0.011 0.000 0.731 22 K HN 0.090 nan 8.250 nan 0.000 0.439 23 I N 1.526 122.092 120.570 -0.007 0.000 2.800 23 I HA -0.210 3.960 4.170 0.000 0.000 0.266 23 I C 1.921 178.036 176.117 -0.004 0.000 1.249 23 I CA 0.945 62.241 61.300 -0.005 0.000 1.458 23 I CB -0.471 37.526 38.000 -0.005 0.000 1.093 23 I HN -0.025 nan 8.210 nan 0.000 0.466 24 V N 0.011 119.922 119.914 -0.005 0.000 2.256 24 V HA -0.186 3.934 4.120 0.000 0.000 0.240 24 V C 2.179 178.271 176.094 -0.003 0.000 1.036 24 V CA 1.770 64.068 62.300 -0.004 0.000 1.008 24 V CB -0.420 31.401 31.823 -0.004 0.000 0.648 24 V HN 0.415 nan 8.190 nan 0.000 0.453 25 E N 0.153 120.351 120.200 -0.005 0.000 2.340 25 E HA 0.143 4.493 4.350 0.000 0.000 0.194 25 E C 1.833 178.431 176.600 -0.004 0.000 0.996 25 E CA 0.710 57.108 56.400 -0.004 0.000 0.869 25 E CB -0.095 29.602 29.700 -0.005 0.000 0.835 25 E HN 0.502 nan 8.360 nan 0.000 0.493 26 A N 0.737 123.554 122.820 -0.005 0.000 2.250 26 A HA 0.260 4.580 4.320 0.000 0.000 0.208 26 A C 1.597 179.178 177.584 -0.004 0.000 1.254 26 A CA 0.981 53.015 52.037 -0.005 0.000 0.858 26 A CB -0.262 18.735 19.000 -0.006 0.000 0.820 26 A HN 0.248 nan 8.150 nan 0.000 0.484 27 A N -1.038 121.781 122.820 -0.003 0.000 1.937 27 A HA 0.246 4.566 4.320 0.000 0.000 0.198 27 A C 1.833 179.415 177.584 -0.002 0.000 1.635 27 A CA 0.241 52.277 52.037 -0.002 0.000 1.111 27 A CB 0.023 19.022 19.000 -0.002 0.000 1.165 27 A HN 0.343 nan 8.150 nan 0.000 0.460 28 R N 0.400 120.899 120.500 -0.002 0.000 2.152 28 R HA -0.004 4.336 4.340 0.000 0.000 0.232 28 R C 0.761 177.060 176.300 -0.002 0.000 1.117 28 R CA 1.103 57.202 56.100 -0.002 0.000 0.981 28 R CB -0.163 30.136 30.300 -0.002 0.000 0.870 28 R HN 0.337 nan 8.270 nan 0.000 0.451 29 R N 0.229 120.727 120.500 -0.002 0.000 3.081 29 R HA 0.073 4.413 4.340 0.000 0.000 0.280 29 R C 0.298 176.597 176.300 -0.002 0.000 1.372 29 R CA 0.416 56.515 56.100 -0.002 0.000 1.242 29 R CB 0.446 30.744 30.300 -0.003 0.000 1.316 29 R HN 0.195 nan 8.270 nan 0.000 0.585 30 S N -3.692 112.007 115.700 -0.002 0.000 2.848 30 S HA 0.063 4.533 4.470 0.000 0.000 0.163 30 S C 0.276 174.875 174.600 -0.001 0.000 0.810 30 S CA -0.320 57.879 58.200 -0.002 0.000 1.607 30 S CB 0.304 63.503 63.200 -0.002 0.000 1.189 30 S HN 0.367 nan 8.310 nan 0.000 0.610 31 G N 0.891 109.690 108.800 -0.001 0.000 2.687 31 G HA2 0.793 4.753 3.960 0.000 0.000 0.291 31 G HA3 0.793 4.753 3.960 0.000 0.000 0.291 31 G C -0.298 174.602 174.900 -0.001 0.000 1.420 31 G CA -0.112 44.988 45.100 -0.001 0.000 0.796 31 G HN 0.884 nan 8.290 nan 0.000 0.485 32 A N -0.538 122.282 122.820 -0.000 0.000 2.455 32 A HA 0.308 4.628 4.320 0.000 0.000 0.244 32 A C 1.462 179.046 177.584 0.000 0.000 1.099 32 A CA 0.795 52.833 52.037 0.000 0.000 0.786 32 A CB 0.001 19.001 19.000 0.000 0.000 1.051 32 A HN 0.838 nan 8.150 nan 0.000 0.508 33 Q N -0.564 119.236 119.800 0.000 0.000 2.522 33 Q HA 0.026 4.366 4.340 0.000 0.000 0.216 33 Q C -0.010 175.991 176.000 0.001 0.000 0.986 33 Q CA 0.911 56.714 55.803 0.001 0.000 0.901 33 Q CB -0.800 27.939 28.738 0.001 0.000 0.954 33 Q HN 0.787 nan 8.270 nan 0.000 0.502 34 V N -1.262 118.652 119.914 0.001 0.000 3.713 34 V HA -0.291 3.829 4.120 0.000 0.000 0.529 34 V C 0.673 176.768 176.094 0.002 0.000 0.682 34 V CA 0.922 63.223 62.300 0.001 0.000 2.089 34 V CB -0.929 30.895 31.823 0.001 0.000 2.494 34 V HN 0.378 nan 8.190 nan 0.000 0.516 35 S N 1.548 117.249 115.700 0.003 0.000 2.720 35 S HA 0.392 4.862 4.470 0.000 0.000 0.222 35 S C 0.940 175.542 174.600 0.004 0.000 0.958 35 S CA 1.028 59.230 58.200 0.004 0.000 0.943 35 S CB -0.273 62.930 63.200 0.004 0.000 0.779 35 S HN 2.261 nan 8.310 nan 0.000 0.526 36 G N 3.034 111.837 108.800 0.004 0.000 2.953 36 G HA2 -0.210 3.750 3.960 0.000 0.000 0.421 36 G HA3 -0.210 3.750 3.960 0.000 0.000 0.421 36 G C -3.078 171.825 174.900 0.006 0.000 1.531 36 G CA -0.925 44.177 45.100 0.004 0.000 0.971 36 G HN 0.249 nan 8.290 nan 0.000 0.558 37 P HA 0.515 nan 4.420 nan 0.000 0.286 37 P C -0.130 177.178 177.300 0.013 0.000 1.269 37 P CA -0.239 62.866 63.100 0.008 0.000 0.787 37 P CB 0.803 32.507 31.700 0.006 0.000 0.920 38 I N 5.421 126.001 120.570 0.016 0.000 2.404 38 I HA 0.313 4.483 4.170 0.000 0.000 0.293 38 I C -1.214 174.920 176.117 0.027 0.000 0.992 38 I CA -2.940 58.372 61.300 0.019 0.000 1.149 38 I CB 2.007 40.017 38.000 0.017 0.000 1.315 38 I HN 0.149 nan 8.210 nan 0.000 0.446 39 P HA -0.078 nan 4.420 nan 0.000 0.200 39 P C -0.025 177.306 177.300 0.051 0.000 1.007 39 P CA 0.698 63.827 63.100 0.047 0.000 0.916 39 P CB 0.624 32.352 31.700 0.047 0.000 0.696 40 L N -3.077 118.173 121.223 0.045 0.000 0.684 40 L HA -0.037 4.303 4.340 0.000 0.000 0.369 40 L C -2.447 174.451 176.870 0.047 0.000 1.003 40 L CA -1.125 53.739 54.840 0.040 0.000 1.210 40 L CB -1.258 40.825 42.059 0.039 0.000 0.564 40 L HN 0.223 nan 8.230 nan 0.000 0.337 41 P HA 0.022 nan 4.420 nan 0.000 0.266 41 P C -0.321 176.993 177.300 0.024 0.000 1.186 41 P CA 0.223 63.339 63.100 0.027 0.000 0.767 41 P CB 0.433 32.141 31.700 0.013 0.000 0.820 42 T N 3.345 117.904 114.554 0.009 0.000 2.837 42 T HA 0.260 4.610 4.350 0.000 0.000 0.285 42 T C 0.528 175.195 174.700 -0.054 0.000 0.984 42 T CA -0.548 61.529 62.100 -0.038 0.000 1.049 42 T CB 0.517 69.311 68.868 -0.123 0.000 0.947 42 T HN 0.234 nan 8.240 nan 0.000 0.472 43 R N 2.734 123.205 120.500 -0.049 0.000 2.235 43 R HA 0.362 4.702 4.340 0.000 0.000 0.338 43 R C -0.641 175.623 176.300 -0.059 0.000 1.087 43 R CA -0.342 55.734 56.100 -0.039 0.000 0.948 43 R CB 0.464 30.758 30.300 -0.011 0.000 1.099 43 R HN 0.372 nan 8.270 nan 0.000 0.483 44 V N 4.324 124.194 119.914 -0.073 0.000 2.546 44 V HA 0.316 4.436 4.120 0.000 0.000 0.284 44 V C 0.589 176.628 176.094 -0.092 0.000 1.050 44 V CA -0.441 61.809 62.300 -0.083 0.000 0.981 44 V CB 1.339 33.113 31.823 -0.082 0.000 0.990 44 V HN 0.627 nan 8.190 nan 0.000 0.474 45 R N 4.190 124.633 120.500 -0.095 0.000 2.451 45 R HA 0.552 4.892 4.340 0.000 0.000 0.307 45 R C -0.741 175.415 176.300 -0.240 0.000 0.965 45 R CA -0.850 55.137 56.100 -0.188 0.000 0.865 45 R CB 1.888 32.104 30.300 -0.141 0.000 1.174 45 R HN 0.580 nan 8.270 nan 0.000 0.455 46 R N 2.258 122.549 120.500 -0.348 0.000 2.573 46 R HA 0.484 4.824 4.340 0.000 0.000 0.272 46 R C -0.582 175.407 176.300 -0.518 0.000 1.009 46 R CA -0.550 55.396 56.100 -0.256 0.000 1.059 46 R CB 0.744 30.896 30.300 -0.246 0.000 1.112 46 R HN 0.372 nan 8.270 nan 0.000 0.517 47 F N -0.686 119.299 119.950 0.058 0.000 2.557 47 F HA 0.291 4.818 4.527 0.000 0.000 0.316 47 F C -0.101 175.768 175.800 0.115 0.000 1.141 47 F CA -0.566 57.497 58.000 0.105 0.000 0.922 47 F CB 2.404 41.522 39.000 0.196 0.000 1.194 47 F HN 0.198 nan 8.300 nan 0.000 0.443 48 T N 3.495 118.183 114.554 0.224 0.000 2.864 48 T HA 0.582 4.932 4.350 0.000 0.000 0.310 48 T C -0.529 174.228 174.700 0.095 0.000 1.040 48 T CA -0.514 61.706 62.100 0.200 0.000 0.977 48 T CB 0.991 70.008 68.868 0.248 0.000 0.976 48 T HN 0.228 nan 8.240 nan 0.000 0.459 49 V N 4.096 124.018 119.914 0.013 0.000 2.667 49 V HA 0.478 4.598 4.120 0.000 0.000 0.308 49 V C 0.376 176.445 176.094 -0.043 0.000 1.048 49 V CA -1.163 61.144 62.300 0.012 0.000 0.928 49 V CB 1.987 33.842 31.823 0.052 0.000 1.004 49 V HN 0.807 nan 8.190 nan 0.000 0.444 50 I N 4.582 125.144 120.570 -0.012 0.000 2.578 50 I HA 0.109 4.279 4.170 0.000 0.000 0.286 50 I C 1.829 177.937 176.117 -0.016 0.000 1.126 50 I CA 0.053 61.341 61.300 -0.019 0.000 1.380 50 I CB 0.109 38.111 38.000 0.003 0.000 1.408 50 I HN 0.691 nan 8.210 nan 0.000 0.532 51 R N 4.462 124.934 120.500 -0.047 0.000 2.168 51 R HA -0.183 4.157 4.340 0.000 0.000 0.242 51 R C 1.092 177.397 176.300 0.008 0.000 1.123 51 R CA 1.712 57.788 56.100 -0.040 0.000 0.928 51 R CB -0.631 29.633 30.300 -0.061 0.000 0.873 51 R HN 0.792 nan 8.270 nan 0.000 0.434 52 G N 1.002 109.820 108.800 0.030 0.000 2.462 52 G HA2 0.412 4.372 3.960 0.000 0.000 0.319 52 G HA3 0.412 4.372 3.960 0.000 0.000 0.319 52 G C -2.298 172.667 174.900 0.109 0.000 1.171 52 G CA -1.096 44.047 45.100 0.072 0.000 0.920 52 G HN 0.092 nan 8.290 nan 0.000 0.499 53 P HA 0.261 nan 4.420 nan 0.000 0.277 53 P C -0.076 177.366 177.300 0.236 0.000 1.276 53 P CA -0.480 62.710 63.100 0.149 0.000 0.788 53 P CB 0.505 32.284 31.700 0.131 0.000 1.114 54 F N 0.308 120.275 119.950 0.028 0.000 1.908 54 F HA -0.322 4.205 4.527 0.000 0.000 0.183 54 F C 1.369 177.146 175.800 -0.039 0.000 0.998 54 F CA 1.799 59.798 58.000 -0.002 0.000 0.668 54 F CB -0.741 38.255 39.000 -0.008 0.000 0.962 54 F HN 0.839 nan 8.300 nan 0.000 0.739 55 K N 3.643 123.673 120.400 -0.616 0.000 2.140 55 K HA -0.339 3.981 4.320 0.000 0.000 0.322 55 K C 0.061 176.524 176.600 -0.228 0.000 1.645 55 K CA 1.110 57.061 56.287 -0.560 0.000 0.779 55 K CB -0.808 31.171 32.500 -0.869 0.000 0.959 55 K HN 1.339 nan 8.250 nan 0.000 0.857 56 H N -1.220 117.771 119.070 -0.131 0.000 2.819 56 H HA -0.084 4.472 4.556 -0.000 0.000 0.315 56 H C 0.584 175.870 175.328 -0.070 0.000 1.242 56 H CA 1.531 57.538 56.048 -0.069 0.000 1.157 56 H CB -1.572 28.171 29.762 -0.032 0.000 1.451 56 H HN 0.641 nan 8.280 nan 0.000 0.430 57 K N -0.254 120.143 120.400 -0.004 0.000 2.611 57 K HA 0.014 4.334 4.320 0.000 0.000 0.193 57 K C 0.347 176.938 176.600 -0.015 0.000 1.026 57 K CA 1.252 57.527 56.287 -0.021 0.000 1.063 57 K CB 0.346 32.816 32.500 -0.051 0.000 0.839 57 K HN 0.070 nan 8.250 nan 0.000 0.505 58 D N -0.216 120.184 120.400 -0.001 0.000 2.424 58 D HA 0.071 4.711 4.640 0.000 0.000 0.220 58 D C 0.405 176.681 176.300 -0.039 0.000 1.150 58 D CA 0.139 54.128 54.000 -0.018 0.000 0.831 58 D CB 0.768 41.563 40.800 -0.009 0.000 0.981 58 D HN 0.416 nan 8.370 nan 0.000 0.500 59 S N -1.006 114.664 115.700 -0.050 0.000 3.214 59 S HA 0.346 4.816 4.470 0.000 0.000 0.182 59 S C 1.181 175.699 174.600 -0.137 0.000 0.728 59 S CA -0.033 58.116 58.200 -0.086 0.000 0.814 59 S CB 1.321 64.474 63.200 -0.077 0.000 0.859 59 S HN -0.025 nan 8.310 nan 0.000 0.647 60 R N 0.927 121.347 120.500 -0.133 0.000 1.234 60 R HA -0.163 4.177 4.340 0.000 0.000 0.032 60 R C -0.110 176.013 176.300 -0.295 0.000 0.957 60 R CA 1.901 57.887 56.100 -0.190 0.000 1.983 60 R CB -1.948 28.226 30.300 -0.210 0.000 0.180 60 R HN 0.922 nan 8.270 nan 0.000 0.729 61 E N 0.426 120.399 120.200 -0.378 0.000 7.670 61 E HA -0.220 4.130 4.350 0.000 0.000 0.463 61 E C -1.342 174.939 176.600 -0.532 0.000 0.435 61 E CA 1.030 57.177 56.400 -0.421 0.000 0.770 61 E CB -0.313 29.173 29.700 -0.356 0.000 0.972 61 E HN 0.581 nan 8.360 nan 0.000 0.272 62 H N 3.028 121.922 119.070 -0.292 0.000 2.472 62 H HA 0.593 5.149 4.556 0.000 0.000 0.338 62 H C -0.486 174.772 175.328 -0.115 0.000 1.133 62 H CA -0.599 55.315 56.048 -0.223 0.000 1.216 62 H CB 0.951 30.674 29.762 -0.067 0.000 1.497 62 H HN 0.262 nan 8.280 nan 0.000 0.500 63 F N 1.691 121.787 119.950 0.243 0.000 2.529 63 F HA 0.246 4.773 4.527 -0.000 0.000 0.320 63 F C -0.230 175.702 175.800 0.220 0.000 1.118 63 F CA -0.930 57.181 58.000 0.185 0.000 0.915 63 F CB 1.992 41.092 39.000 0.165 0.000 1.161 63 F HN 0.589 nan 8.300 nan 0.000 0.445 64 E N 3.948 124.347 120.200 0.331 0.000 2.266 64 E HA 0.480 4.830 4.350 0.000 0.000 0.268 64 E C -1.826 174.841 176.600 0.112 0.000 0.879 64 E CA -0.976 55.539 56.400 0.193 0.000 0.762 64 E CB 3.103 32.848 29.700 0.075 0.000 1.199 64 E HN 0.650 nan 8.360 nan 0.000 0.422 65 L N 4.225 125.501 121.223 0.088 0.000 2.502 65 L HA 0.368 4.708 4.340 0.000 0.000 0.247 65 L C -0.589 176.195 176.870 -0.145 0.000 1.180 65 L CA -0.694 54.090 54.840 -0.094 0.000 0.956 65 L CB 0.315 42.334 42.059 -0.068 0.000 1.282 65 L HN 0.694 nan 8.230 nan 0.000 0.470 66 R N 0.892 121.309 120.500 -0.139 0.000 2.267 66 R HA 0.307 4.647 4.340 0.000 0.000 0.319 66 R C -0.574 175.620 176.300 -0.177 0.000 1.067 66 R CA -0.402 55.594 56.100 -0.173 0.000 0.936 66 R CB 0.441 30.607 30.300 -0.224 0.000 1.006 66 R HN 0.247 nan 8.270 nan 0.000 0.452 67 T N 4.553 119.053 114.554 -0.090 0.000 2.762 67 T HA 0.146 4.496 4.350 0.000 0.000 0.303 67 T C -0.220 174.440 174.700 -0.067 0.000 0.977 67 T CA -0.501 61.645 62.100 0.076 0.000 0.961 67 T CB -0.019 68.944 68.868 0.158 0.000 0.944 67 T HN 0.433 nan 8.240 nan 0.000 0.481 68 H N 3.283 122.444 119.070 0.153 0.000 2.607 68 H HA 0.361 4.917 4.556 -0.000 0.000 0.367 68 H C 0.220 175.593 175.328 0.076 0.000 1.181 68 H CA -0.292 55.818 56.048 0.103 0.000 1.402 68 H CB 0.849 30.682 29.762 0.118 0.000 1.474 68 H HN 0.475 nan 8.280 nan 0.000 0.596 69 N N 1.492 120.299 118.700 0.179 0.000 2.229 69 N HA 0.325 5.065 4.740 0.000 0.000 0.298 69 N C -0.283 175.279 175.510 0.087 0.000 1.114 69 N CA -0.747 52.365 53.050 0.103 0.000 0.776 69 N CB 2.614 41.142 38.487 0.068 0.000 1.501 69 N HN 0.385 nan 8.380 nan 0.000 0.474 70 R N 0.756 121.291 120.500 0.058 0.000 2.888 70 R HA 0.497 4.837 4.340 0.000 0.000 0.266 70 R C 0.275 176.592 176.300 0.028 0.000 1.020 70 R CA -0.728 55.397 56.100 0.042 0.000 0.963 70 R CB 1.496 31.815 30.300 0.032 0.000 1.197 70 R HN 0.399 nan 8.270 nan 0.000 0.481 71 L N 0.228 121.464 121.223 0.022 0.000 3.031 71 L HA 0.216 4.556 4.340 0.000 0.000 0.167 71 L C 1.001 177.877 176.870 0.011 0.000 1.203 71 L CA 0.879 55.729 54.840 0.016 0.000 0.857 71 L CB -0.406 41.662 42.059 0.016 0.000 1.368 71 L HN 0.507 nan 8.230 nan 0.000 0.534 72 V N -0.377 119.543 119.914 0.010 0.000 0.674 72 V HA -0.315 3.805 4.120 0.000 0.000 0.092 72 V C -0.234 175.863 176.094 0.005 0.000 1.037 72 V CA 1.250 63.554 62.300 0.006 0.000 3.152 72 V CB -1.236 30.589 31.823 0.004 0.000 0.332 72 V HN 0.658 nan 8.190 nan 0.000 0.304 73 D N 0.283 120.685 120.400 0.004 0.000 4.520 73 D HA -0.108 4.532 4.640 0.000 0.000 0.245 73 D C -0.636 175.666 176.300 0.002 0.000 1.068 73 D CA 1.129 55.131 54.000 0.003 0.000 1.211 73 D CB -0.628 40.174 40.800 0.004 0.000 0.818 73 D HN 0.757 nan 8.370 nan 0.000 0.392 74 I N 3.467 124.038 120.570 0.001 0.000 2.363 74 I HA 0.187 4.357 4.170 0.000 0.000 0.292 74 I C 1.417 177.535 176.117 0.001 0.000 1.075 74 I CA -0.603 60.697 61.300 0.001 0.000 1.333 74 I CB 0.645 38.645 38.000 -0.000 0.000 1.415 74 I HN 0.393 nan 8.210 nan 0.000 0.502 75 I N 8.163 128.734 120.570 0.001 0.000 2.683 75 I HA -0.015 4.155 4.170 0.000 0.000 0.286 75 I C -0.306 175.812 176.117 0.001 0.000 1.175 75 I CA 0.371 61.671 61.300 0.001 0.000 1.429 75 I CB -0.099 37.902 38.000 0.001 0.000 1.371 75 I HN 0.761 nan 8.210 nan 0.000 0.569 76 N N 6.320 125.020 118.700 0.001 0.000 2.552 76 N HA -0.087 4.653 4.740 0.000 0.000 0.276 76 N C -2.431 173.079 175.510 -0.000 0.000 1.526 76 N CA -0.087 52.964 53.050 0.000 0.000 1.048 76 N CB -0.680 37.807 38.487 0.000 0.000 0.866 76 N HN 0.492 nan 8.380 nan 0.000 0.477 77 P HA -0.055 nan 4.420 nan 0.000 0.238 77 P C 0.117 177.416 177.300 -0.001 0.000 1.679 77 P CA 0.186 63.285 63.100 -0.000 0.000 1.080 77 P CB -0.218 31.482 31.700 -0.000 0.000 1.961 78 N N 2.031 120.731 118.700 -0.001 0.000 2.207 78 N HA 0.028 4.768 4.740 0.000 0.000 0.223 78 N C 1.440 176.949 175.510 -0.001 0.000 1.339 78 N CA 0.144 53.194 53.050 -0.001 0.000 0.889 78 N CB 0.904 39.391 38.487 -0.001 0.000 1.128 78 N HN 0.310 nan 8.380 nan 0.000 0.456 79 R N -0.039 120.461 120.500 -0.001 0.000 2.144 79 R HA 0.061 4.401 4.340 0.000 0.000 0.195 79 R C 1.655 177.954 176.300 -0.002 0.000 1.077 79 R CA 0.023 56.122 56.100 -0.002 0.000 1.120 79 R CB -0.305 29.995 30.300 -0.001 0.000 1.060 79 R HN 0.288 nan 8.270 nan 0.000 0.520 80 K N 1.054 121.453 120.400 -0.002 0.000 2.362 80 K HA -0.021 4.299 4.320 0.000 0.000 0.200 80 K C 1.430 178.029 176.600 -0.002 0.000 1.046 80 K CA 1.557 57.843 56.287 -0.002 0.000 0.952 80 K CB -0.180 32.319 32.500 -0.002 0.000 0.753 80 K HN 0.040 nan 8.250 nan 0.000 0.466 81 T N 0.586 115.139 114.554 -0.002 0.000 2.857 81 T HA 0.026 4.376 4.350 0.000 0.000 0.266 81 T C 1.545 176.244 174.700 -0.003 0.000 1.048 81 T CA 1.180 63.278 62.100 -0.002 0.000 1.139 81 T CB -0.116 68.751 68.868 -0.002 0.000 0.874 81 T HN 0.166 nan 8.240 nan 0.000 0.455 82 I N 0.905 121.473 120.570 -0.003 0.000 3.083 82 I HA -0.062 4.108 4.170 0.000 0.000 0.273 82 I C 2.183 178.298 176.117 -0.003 0.000 1.297 82 I CA 0.709 62.008 61.300 -0.003 0.000 1.452 82 I CB -0.243 37.756 38.000 -0.003 0.000 1.078 82 I HN 0.173 nan 8.210 nan 0.000 0.484 83 E N 1.236 121.434 120.200 -0.003 0.000 2.011 83 E HA -0.184 4.166 4.350 0.000 0.000 0.191 83 E C 2.075 178.672 176.600 -0.004 0.000 0.979 83 E CA 1.005 57.404 56.400 -0.003 0.000 0.822 83 E CB -0.431 29.267 29.700 -0.003 0.000 0.782 83 E HN 0.473 nan 8.360 nan 0.000 0.459 84 Q N 0.414 120.212 119.800 -0.004 0.000 2.515 84 Q HA -0.109 4.231 4.340 0.000 0.000 0.215 84 Q C 0.426 176.423 176.000 -0.005 0.000 0.983 84 Q CA 0.844 56.645 55.803 -0.004 0.000 0.905 84 Q CB -0.160 28.575 28.738 -0.004 0.000 0.961 84 Q HN 0.235 nan 8.270 nan 0.000 0.503 85 L N 0.395 121.615 121.223 -0.005 0.000 2.999 85 L HA 0.338 4.678 4.340 0.000 0.000 0.263 85 L C 0.332 177.199 176.870 -0.005 0.000 1.320 85 L CA -0.304 54.533 54.840 -0.005 0.000 0.913 85 L CB 0.556 42.612 42.059 -0.005 0.000 1.296 85 L HN 0.136 nan 8.230 nan 0.000 0.546 86 M N -0.844 118.753 119.600 -0.005 0.000 2.532 86 M HA 0.227 4.707 4.480 0.000 0.000 0.244 86 M C 0.567 176.864 176.300 -0.006 0.000 1.390 86 M CA 1.173 56.470 55.300 -0.005 0.000 1.132 86 M CB 1.047 33.644 32.600 -0.005 0.000 1.466 86 M HN 0.033 nan 8.290 nan 0.000 0.550 87 T N -0.022 114.528 114.554 -0.006 0.000 4.645 87 T HA 0.338 4.688 4.350 0.000 0.000 0.311 87 T C 0.012 174.707 174.700 -0.007 0.000 0.904 87 T CA -0.173 61.923 62.100 -0.007 0.000 0.907 87 T CB -0.197 68.667 68.868 -0.006 0.000 0.959 87 T HN 0.092 nan 8.240 nan 0.000 0.417 88 L N 2.024 123.242 121.223 -0.008 0.000 2.872 88 L HA 0.271 4.611 4.340 0.000 0.000 0.245 88 L C 0.959 177.823 176.870 -0.009 0.000 1.211 88 L CA -0.482 54.353 54.840 -0.008 0.000 1.013 88 L CB -0.129 41.926 42.059 -0.007 0.000 1.326 88 L HN 0.452 nan 8.230 nan 0.000 0.525 89 D N 0.340 120.734 120.400 -0.010 0.000 2.352 89 D HA 0.040 4.680 4.640 0.000 0.000 0.238 89 D C 0.741 177.034 176.300 -0.013 0.000 1.286 89 D CA 0.009 54.001 54.000 -0.012 0.000 0.923 89 D CB 1.873 42.665 40.800 -0.013 0.000 1.146 89 D HN 0.077 nan 8.370 nan 0.000 0.471 90 L N -2.507 118.707 121.223 -0.015 0.000 3.857 90 L HA 0.132 4.472 4.340 0.000 0.000 0.369 90 L C -1.996 174.864 176.870 -0.017 0.000 1.105 90 L CA -0.674 54.157 54.840 -0.015 0.000 1.360 90 L CB 0.268 42.318 42.059 -0.015 0.000 1.813 90 L HN 0.324 nan 8.230 nan 0.000 0.630 91 P HA 0.216 nan 4.420 nan 0.000 0.277 91 P C -0.176 177.111 177.300 -0.022 0.000 1.240 91 P CA 0.195 63.282 63.100 -0.022 0.000 0.798 91 P CB 2.131 33.816 31.700 -0.025 0.000 0.979 92 T N -0.279 114.261 114.554 -0.022 0.000 3.026 92 T HA 0.184 4.534 4.350 0.000 0.000 0.245 92 T C 1.171 175.852 174.700 -0.033 0.000 1.004 92 T CA 0.602 62.689 62.100 -0.022 0.000 1.069 92 T CB -0.011 68.849 68.868 -0.014 0.000 1.005 92 T HN 0.611 nan 8.240 nan 0.000 0.472 93 G N 1.852 110.630 108.800 -0.036 0.000 4.649 93 G HA2 0.557 4.517 3.960 0.000 0.000 0.312 93 G HA3 0.557 4.517 3.960 0.000 0.000 0.312 93 G C -0.645 174.196 174.900 -0.099 0.000 1.403 93 G CA -0.135 44.926 45.100 -0.065 0.000 1.248 93 G HN 0.254 nan 8.290 nan 0.000 0.581 94 V N -0.383 119.476 119.914 -0.091 0.000 3.130 94 V HA 0.590 4.710 4.120 0.000 0.000 0.310 94 V C -0.843 175.198 176.094 -0.088 0.000 1.158 94 V CA -0.996 61.251 62.300 -0.089 0.000 1.029 94 V CB 2.638 34.431 31.823 -0.049 0.000 1.057 94 V HN 0.443 nan 8.190 nan 0.000 0.436 95 E N 1.568 121.720 120.200 -0.080 0.000 2.272 95 E HA 0.716 5.066 4.350 0.000 0.000 0.269 95 E C -1.866 174.711 176.600 -0.039 0.000 0.877 95 E CA -0.607 55.755 56.400 -0.063 0.000 0.755 95 E CB 2.114 31.769 29.700 -0.075 0.000 1.192 95 E HN 0.619 nan 8.360 nan 0.000 0.422 96 I N 3.022 123.575 120.570 -0.028 0.000 2.497 96 I HA 0.269 4.439 4.170 0.000 0.000 0.284 96 I C -0.471 175.638 176.117 -0.013 0.000 1.060 96 I CA -0.544 60.745 61.300 -0.018 0.000 1.071 96 I CB 1.839 39.829 38.000 -0.016 0.000 1.216 96 I HN 0.352 nan 8.210 nan 0.000 0.442 97 E N 5.809 126.004 120.200 -0.009 0.000 2.249 97 E HA 0.521 4.871 4.350 0.000 0.000 0.280 97 E C -1.079 175.518 176.600 -0.004 0.000 1.016 97 E CA -0.884 55.512 56.400 -0.007 0.000 0.830 97 E CB 2.024 31.721 29.700 -0.004 0.000 1.081 97 E HN 0.369 nan 8.360 nan 0.000 0.395 98 I N 2.019 122.587 120.570 -0.004 0.000 2.354 98 I HA 0.362 4.532 4.170 0.000 0.000 0.292 98 I C -0.306 175.810 176.117 -0.002 0.000 0.989 98 I CA -0.655 60.643 61.300 -0.003 0.000 1.188 98 I CB 1.278 39.276 38.000 -0.004 0.000 1.342 98 I HN 0.216 nan 8.210 nan 0.000 0.457 99 K N 4.497 124.896 120.400 -0.001 0.000 3.157 99 K HA 0.557 4.877 4.320 0.000 0.000 0.173 99 K C 0.006 176.606 176.600 0.000 0.000 1.127 99 K CA 0.149 56.436 56.287 0.000 0.000 0.849 99 K CB 0.818 33.318 32.500 0.001 0.000 1.038 99 K HN 0.946 nan 8.250 nan 0.000 0.603 100 T N -0.556 113.998 114.554 -0.000 0.000 2.748 100 T HA 0.697 5.047 4.350 0.000 0.000 0.304 100 T C 0.498 175.199 174.700 0.000 0.000 1.041 100 T CA 0.463 62.563 62.100 0.000 0.000 1.033 100 T CB 0.233 69.100 68.868 -0.000 0.000 0.995 100 T HN 0.473 nan 8.240 nan 0.000 0.536 101 V N 0.000 119.914 119.914 0.001 0.000 2.409 101 V HA 0.000 4.120 4.120 0.000 0.000 0.244 101 V CA 0.000 nan 62.300 nan 0.000 1.235 101 V CB 0.000 nan 31.823 nan 0.000 1.184 101 V HN 0.000 nan 8.190 nan 0.000 0.556