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 1opd_1_A DATA FIRST_RESID 1 DATA SEQUENCE MFEQEVTITA PNGLHTRPAA QFVKEAKGFT SEITVTSNGK SASAKDLFKL DATA SEQUENCE QTLGLTQGTV VTISAEGEDE QKAVEHLVKL MAELE 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.391 176.300 0.151 0.000 1.140 1 M CA 0.000 55.352 55.300 0.086 0.000 0.988 1 M CB 0.000 32.627 32.600 0.044 0.000 1.302 2 F N 3.757 123.699 119.950 -0.012 0.000 2.578 2 F HA 0.848 6.230 4.527 1.426 0.000 0.311 2 F C -1.356 174.436 175.800 -0.013 0.000 1.094 2 F CA 0.083 58.075 58.000 -0.015 0.000 0.923 2 F CB 1.632 40.617 39.000 -0.024 0.000 1.230 2 F HN 0.753 nan 8.300 nan 0.000 0.450 3 E N 3.930 123.713 120.200 -0.695 0.000 2.413 3 E HA 0.527 5.741 4.350 1.440 0.000 0.277 3 E C -2.074 174.241 176.600 -0.475 0.000 0.958 3 E CA -1.096 55.071 56.400 -0.389 0.000 0.779 3 E CB 2.803 32.378 29.700 -0.208 0.000 1.278 3 E HN 0.665 nan 8.360 nan 0.000 0.456 4 Q N 0.516 120.195 119.800 -0.201 0.000 2.391 4 Q HA 0.271 5.475 4.340 1.440 0.000 0.279 4 Q C -1.619 174.348 176.000 -0.055 0.000 1.028 4 Q CA -0.564 55.160 55.803 -0.131 0.000 0.836 4 Q CB 2.604 31.313 28.738 -0.049 0.000 1.414 4 Q HN 0.600 nan 8.270 nan 0.000 0.397 5 E N 0.721 120.894 120.200 -0.047 0.000 2.248 5 E HA 0.632 5.846 4.350 1.440 0.000 0.272 5 E C -1.500 175.093 176.600 -0.012 0.000 1.008 5 E CA -0.670 55.713 56.400 -0.028 0.000 0.856 5 E CB 2.392 32.073 29.700 -0.031 0.000 1.120 5 E HN 0.308 nan 8.360 nan 0.000 0.397 6 V N 1.598 121.505 119.914 -0.011 0.000 3.048 6 V HA 0.338 5.322 4.120 1.440 0.000 0.303 6 V C -1.291 174.791 176.094 -0.020 0.000 1.214 6 V CA -0.410 61.886 62.300 -0.008 0.000 0.984 6 V CB 2.633 34.460 31.823 0.008 0.000 1.054 6 V HN 0.700 nan 8.190 nan 0.000 0.430 7 T N 6.771 121.314 114.554 -0.017 0.000 2.767 7 T HA 0.554 5.768 4.350 1.440 0.000 0.284 7 T C -0.011 174.674 174.700 -0.025 0.000 0.973 7 T CA -0.060 62.027 62.100 -0.022 0.000 0.996 7 T CB 0.817 69.676 68.868 -0.015 0.000 0.927 7 T HN 0.533 nan 8.240 nan 0.000 0.456 8 I N 3.904 124.453 120.570 -0.036 0.000 2.436 8 I HA 0.092 5.126 4.170 1.440 0.000 0.289 8 I C 1.659 177.765 176.117 -0.018 0.000 1.083 8 I CA 0.005 61.283 61.300 -0.038 0.000 1.372 8 I CB 0.788 38.755 38.000 -0.054 0.000 1.408 8 I HN 0.809 nan 8.210 nan 0.000 0.516 9 T N 1.876 116.425 114.554 -0.008 0.000 3.054 9 T HA 0.332 5.545 4.350 1.440 0.000 0.255 9 T C 0.710 175.416 174.700 0.010 0.000 1.035 9 T CA -0.290 61.810 62.100 0.000 0.000 0.941 9 T CB 0.296 69.165 68.868 0.002 0.000 1.026 9 T HN 0.532 nan 8.240 nan 0.000 0.533 10 A N 3.052 125.884 122.820 0.020 0.000 2.462 10 A HA 0.556 5.740 4.320 1.440 0.000 0.243 10 A C -2.458 175.151 177.584 0.041 0.000 1.076 10 A CA -1.387 50.677 52.037 0.046 0.000 0.773 10 A CB -0.250 18.799 19.000 0.083 0.000 1.010 10 A HN 0.252 nan 8.150 nan 0.000 0.493 11 P HA 0.086 nan 4.420 nan 0.000 0.264 11 P C 0.032 177.321 177.300 -0.018 0.000 1.183 11 P CA 0.637 63.733 63.100 -0.008 0.000 0.763 11 P CB 0.077 31.760 31.700 -0.028 0.000 0.807 12 N N 0.931 119.614 118.700 -0.028 0.000 2.828 12 N HA -0.221 5.383 4.740 1.440 0.000 0.248 12 N C 0.901 176.450 175.510 0.064 0.000 1.044 12 N CA 1.022 54.056 53.050 -0.028 0.000 0.851 12 N CB -1.839 36.556 38.487 -0.152 0.000 1.136 12 N HN 0.823 nan 8.380 nan 0.000 0.572 13 G N 0.268 109.110 108.800 0.069 0.000 2.594 13 G HA2 -0.362 4.462 3.960 1.440 0.000 0.297 13 G HA3 -0.362 4.462 3.960 1.440 0.000 0.297 13 G C -0.094 174.865 174.900 0.099 0.000 1.273 13 G CA 0.158 45.293 45.100 0.058 0.000 0.974 13 G HN 0.307 nan 8.290 nan 0.000 0.552 14 L N 2.795 124.021 121.223 0.004 0.000 2.395 14 L HA 0.282 5.486 4.340 1.440 0.000 0.268 14 L C 1.528 178.386 176.870 -0.020 0.000 1.223 14 L CA -0.181 54.622 54.840 -0.061 0.000 1.093 14 L CB -1.078 40.903 42.059 -0.130 0.000 1.349 14 L HN 0.735 nan 8.230 nan 0.000 0.427 15 H N -1.226 117.829 119.070 -0.025 0.000 2.598 15 H HA 0.166 5.591 4.556 1.449 0.000 0.371 15 H C 1.276 176.601 175.328 -0.004 0.000 1.468 15 H CA -0.321 55.718 56.048 -0.016 0.000 1.454 15 H CB 0.211 29.967 29.762 -0.010 0.000 1.579 15 H HN 0.278 nan 8.280 nan 0.000 0.611 16 T N -1.004 113.598 114.554 0.079 0.000 2.652 16 T HA -0.221 4.993 4.350 1.440 0.000 0.267 16 T C 1.928 176.620 174.700 -0.012 0.000 1.039 16 T CA 1.786 63.901 62.100 0.024 0.000 1.153 16 T CB -0.291 68.605 68.868 0.046 0.000 0.863 16 T HN 0.556 nan 8.240 nan 0.000 0.428 17 R N 1.230 121.720 120.500 -0.016 0.000 2.073 17 R HA -0.053 5.151 4.340 1.440 0.000 0.234 17 R C -0.482 175.768 176.300 -0.083 0.000 1.134 17 R CA 1.355 57.438 56.100 -0.028 0.000 0.952 17 R CB -0.932 29.375 30.300 0.011 0.000 0.850 17 R HN 0.345 nan 8.270 nan 0.000 0.433 18 P HA -0.092 nan 4.420 nan 0.000 0.218 18 P C 0.814 178.090 177.300 -0.039 0.000 1.149 18 P CA 1.734 64.745 63.100 -0.149 0.000 0.817 18 P CB 0.003 31.531 31.700 -0.288 0.000 0.785 19 A N 0.948 123.732 122.820 -0.059 0.000 1.902 19 A HA -0.066 5.118 4.320 1.440 0.000 0.217 19 A C 2.531 180.175 177.584 0.101 0.000 1.181 19 A CA 2.226 54.279 52.037 0.026 0.000 0.623 19 A CB -1.562 17.434 19.000 -0.007 0.000 0.818 19 A HN 0.232 nan 8.150 nan 0.000 0.443 20 A N -0.696 122.156 122.820 0.054 0.000 1.972 20 A HA -0.188 4.996 4.320 1.440 0.000 0.219 20 A C 2.092 179.713 177.584 0.062 0.000 1.169 20 A CA 1.615 53.687 52.037 0.059 0.000 0.635 20 A CB -0.514 18.507 19.000 0.036 0.000 0.810 20 A HN 0.676 nan 8.150 nan 0.000 0.446 21 Q N -1.951 117.886 119.800 0.061 0.000 2.172 21 Q HA -0.087 5.117 4.340 1.440 0.000 0.200 21 Q C 1.849 177.897 176.000 0.081 0.000 0.964 21 Q CA 1.374 57.210 55.803 0.055 0.000 0.855 21 Q CB -0.270 28.497 28.738 0.048 0.000 0.918 21 Q HN 0.744 nan 8.270 nan 0.000 0.444 22 F N 0.679 120.632 119.950 0.004 0.000 2.113 22 F HA -0.191 4.357 4.527 0.034 0.000 0.297 22 F C 1.968 177.792 175.800 0.040 0.000 1.103 22 F CA 1.017 59.033 58.000 0.026 0.000 1.248 22 F CB -0.150 38.858 39.000 0.014 0.000 0.999 22 F HN -0.210 nan 8.300 nan 0.000 0.475 23 V N 0.753 120.721 119.914 0.090 0.000 2.343 23 V HA -0.306 4.678 4.120 1.440 0.000 0.247 23 V C 2.490 178.549 176.094 -0.058 0.000 1.051 23 V CA 2.236 64.543 62.300 0.012 0.000 1.036 23 V CB -0.718 31.163 31.823 0.095 0.000 0.654 23 V HN 0.309 nan 8.190 nan 0.000 0.451 24 K N 0.060 120.436 120.400 -0.039 0.000 2.057 24 K HA -0.274 4.910 4.320 1.440 0.000 0.207 24 K C 2.197 178.730 176.600 -0.112 0.000 1.049 24 K CA 2.077 58.329 56.287 -0.059 0.000 0.931 24 K CB -0.069 32.408 32.500 -0.037 0.000 0.714 24 K HN 0.531 nan 8.250 nan 0.000 0.440 25 E N 0.115 120.237 120.200 -0.131 0.000 2.077 25 E HA -0.159 5.055 4.350 1.440 0.000 0.193 25 E C 1.662 178.162 176.600 -0.166 0.000 0.989 25 E CA 1.346 57.652 56.400 -0.157 0.000 0.800 25 E CB -0.148 29.494 29.700 -0.096 0.000 0.746 25 E HN 0.389 nan 8.360 nan 0.000 0.452 26 A N 0.927 123.632 122.820 -0.192 0.000 1.902 26 A HA -0.201 4.983 4.320 1.440 0.000 0.217 26 A C 2.049 179.629 177.584 -0.008 0.000 1.181 26 A CA 1.731 53.734 52.037 -0.058 0.000 0.623 26 A CB -0.457 18.426 19.000 -0.196 0.000 0.818 26 A HN 0.187 nan 8.150 nan 0.000 0.443 27 K N -0.682 119.673 120.400 -0.075 0.000 2.281 27 K HA -0.107 5.077 4.320 1.440 0.000 0.203 27 K C 1.818 178.340 176.600 -0.130 0.000 1.046 27 K CA 0.800 57.046 56.287 -0.067 0.000 0.938 27 K CB -0.347 32.116 32.500 -0.060 0.000 0.737 27 K HN 0.505 nan 8.250 nan 0.000 0.458 28 G N 0.460 109.099 108.800 -0.270 0.000 2.534 28 G HA2 -0.102 4.722 3.960 1.440 0.000 0.217 28 G HA3 -0.102 4.722 3.960 1.440 0.000 0.217 28 G C 0.171 174.725 174.900 -0.577 0.000 1.128 28 G CA 0.182 45.011 45.100 -0.451 0.000 0.784 28 G HN 0.020 nan 8.290 nan 0.000 0.542 29 F N -0.681 119.212 119.950 -0.094 0.000 2.397 29 F HA 0.428 5.809 4.527 1.423 0.000 0.331 29 F C 1.586 177.352 175.800 -0.057 0.000 1.090 29 F CA -0.639 57.310 58.000 -0.085 0.000 1.065 29 F CB 1.631 40.578 39.000 -0.089 0.000 1.184 29 F HN -0.214 nan 8.300 nan 0.000 0.499 30 T N 0.291 114.933 114.554 0.147 0.000 2.857 30 T HA -0.072 5.142 4.350 1.440 0.000 0.266 30 T C 0.885 175.626 174.700 0.068 0.000 1.048 30 T CA 0.839 62.981 62.100 0.071 0.000 1.139 30 T CB -0.073 68.826 68.868 0.052 0.000 0.874 30 T HN 0.473 nan 8.240 nan 0.000 0.455 31 S N 2.139 117.889 115.700 0.082 0.000 2.566 31 S HA 0.030 5.363 4.470 1.440 0.000 0.280 31 S C 0.170 174.802 174.600 0.054 0.000 1.343 31 S CA -0.271 57.961 58.200 0.053 0.000 1.036 31 S CB 0.508 63.726 63.200 0.030 0.000 0.866 31 S HN 0.382 nan 8.310 nan 0.000 0.526 32 E N 1.777 122.003 120.200 0.042 0.000 2.344 32 E HA 0.188 5.402 4.350 1.440 0.000 0.270 32 E C -0.967 175.661 176.600 0.047 0.000 1.021 32 E CA 0.162 56.587 56.400 0.043 0.000 0.887 32 E CB 0.308 30.030 29.700 0.036 0.000 0.997 32 E HN 0.462 nan 8.360 nan 0.000 0.429 33 I N 3.202 123.804 120.570 0.055 0.000 2.533 33 I HA 0.206 5.240 4.170 1.440 0.000 0.290 33 I C -0.388 175.774 176.117 0.075 0.000 1.056 33 I CA -0.645 60.692 61.300 0.062 0.000 1.057 33 I CB 2.378 40.414 38.000 0.061 0.000 1.240 33 I HN 0.321 nan 8.210 nan 0.000 0.423 34 T N 5.028 119.626 114.554 0.074 0.000 2.841 34 T HA 0.521 5.735 4.350 1.440 0.000 0.283 34 T C -0.447 174.304 174.700 0.084 0.000 1.000 34 T CA -0.506 61.638 62.100 0.073 0.000 0.977 34 T CB 2.196 71.094 68.868 0.050 0.000 0.979 34 T HN 0.159 nan 8.240 nan 0.000 0.446 35 V N 3.493 123.461 119.914 0.089 0.000 2.398 35 V HA 0.560 5.544 4.120 1.440 0.000 0.286 35 V C 0.121 176.235 176.094 0.032 0.000 1.026 35 V CA -0.546 61.796 62.300 0.071 0.000 0.868 35 V CB 1.699 33.566 31.823 0.074 0.000 0.982 35 V HN 0.996 nan 8.190 nan 0.000 0.443 36 T N 3.247 117.810 114.554 0.014 0.000 2.841 36 T HA 0.551 5.765 4.350 1.440 0.000 0.283 36 T C -0.498 174.196 174.700 -0.011 0.000 1.000 36 T CA -0.503 61.599 62.100 0.003 0.000 0.977 36 T CB 1.656 70.525 68.868 0.002 0.000 0.979 36 T HN 0.584 nan 8.240 nan 0.000 0.446 37 S N 2.474 118.166 115.700 -0.013 0.000 2.677 37 S HA 0.449 5.783 4.470 1.440 0.000 0.283 37 S C -0.078 174.513 174.600 -0.016 0.000 1.159 37 S CA -0.572 57.616 58.200 -0.020 0.000 1.001 37 S CB 0.347 63.531 63.200 -0.028 0.000 1.032 37 S HN 0.822 nan 8.310 nan 0.000 0.487 38 N N 3.109 121.800 118.700 -0.015 0.000 2.714 38 N HA -0.196 5.407 4.740 1.440 0.000 0.252 38 N C 0.763 176.267 175.510 -0.009 0.000 1.014 38 N CA 2.086 55.128 53.050 -0.013 0.000 0.735 38 N CB -1.269 37.210 38.487 -0.013 0.000 0.924 38 N HN 1.527 nan 8.380 nan 0.000 0.540 39 G N -0.979 107.817 108.800 -0.008 0.000 2.168 39 G HA2 -0.360 4.464 3.960 1.440 0.000 0.263 39 G HA3 -0.360 4.464 3.960 1.440 0.000 0.263 39 G C -0.002 174.897 174.900 -0.001 0.000 0.977 39 G CA 0.810 45.907 45.100 -0.005 0.000 0.659 39 G HN 0.786 nan 8.290 nan 0.000 0.533 40 K N 0.513 120.912 120.400 -0.002 0.000 2.292 40 K HA 0.647 5.831 4.320 1.440 0.000 0.257 40 K C -0.376 176.227 176.600 0.005 0.000 0.940 40 K CA -0.419 55.870 56.287 0.002 0.000 0.811 40 K CB 1.174 33.673 32.500 -0.002 0.000 1.120 40 K HN 0.097 nan 8.250 nan 0.000 0.428 41 S N 1.186 116.894 115.700 0.013 0.000 2.607 41 S HA 0.867 6.201 4.470 1.440 0.000 0.303 41 S C -1.354 173.265 174.600 0.031 0.000 1.086 41 S CA -0.832 57.381 58.200 0.021 0.000 0.995 41 S CB 1.822 65.036 63.200 0.023 0.000 1.084 41 S HN 0.750 nan 8.310 nan 0.000 0.507 42 A N 0.991 123.836 122.820 0.041 0.000 2.574 42 A HA 0.740 5.924 4.320 1.440 0.000 0.297 42 A C -0.370 177.258 177.584 0.072 0.000 1.062 42 A CA -0.655 51.415 52.037 0.056 0.000 0.686 42 A CB 1.367 20.398 19.000 0.053 0.000 1.285 42 A HN 0.662 nan 8.150 nan 0.000 0.403 43 S N 0.728 116.475 115.700 0.079 0.000 2.533 43 S HA 0.375 5.709 4.470 1.440 0.000 0.282 43 S C 1.358 176.025 174.600 0.113 0.000 1.304 43 S CA 0.234 58.485 58.200 0.085 0.000 1.063 43 S CB 0.670 63.915 63.200 0.074 0.000 0.881 43 S HN 1.853 nan 8.310 nan 0.000 0.493 44 A N 5.047 127.946 122.820 0.132 0.000 2.168 44 A HA 0.073 5.257 4.320 1.440 0.000 0.215 44 A C 1.804 179.462 177.584 0.123 0.000 1.152 44 A CA 0.782 52.935 52.037 0.193 0.000 0.716 44 A CB -0.179 18.946 19.000 0.208 0.000 0.794 44 A HN 0.895 nan 8.150 nan 0.000 0.465 45 K N -0.310 120.139 120.400 0.083 0.000 2.404 45 K HA 0.036 5.220 4.320 1.440 0.000 0.194 45 K C -0.496 176.144 176.600 0.067 0.000 1.023 45 K CA 0.158 56.477 56.287 0.055 0.000 1.094 45 K CB 0.324 32.849 32.500 0.040 0.000 0.841 45 K HN 0.272 nan 8.250 nan 0.000 0.523 46 D N 1.189 121.644 120.400 0.093 0.000 2.440 46 D HA 0.039 5.543 4.640 1.440 0.000 0.252 46 D C 0.474 176.854 176.300 0.134 0.000 1.180 46 D CA -0.413 53.652 54.000 0.108 0.000 0.894 46 D CB 1.390 42.256 40.800 0.110 0.000 1.111 46 D HN -0.133 nan 8.370 nan 0.000 0.544 47 L N 4.970 126.271 121.223 0.130 0.000 2.083 47 L HA -0.015 5.188 4.340 1.440 0.000 0.209 47 L C 1.708 178.654 176.870 0.126 0.000 1.083 47 L CA 1.622 56.534 54.840 0.120 0.000 0.752 47 L CB -0.752 41.369 42.059 0.103 0.000 0.899 47 L HN 0.485 nan 8.230 nan 0.000 0.433 48 F N 0.401 120.371 119.950 0.033 0.000 2.102 48 F HA -0.254 5.136 4.527 1.439 0.000 0.298 48 F C 2.554 178.370 175.800 0.027 0.000 1.105 48 F CA 2.299 60.315 58.000 0.026 0.000 1.239 48 F CB -0.214 38.799 39.000 0.021 0.000 0.991 48 F HN 0.059 nan 8.300 nan 0.000 0.474 49 K N 0.337 120.895 120.400 0.264 0.000 2.057 49 K HA -0.133 5.051 4.320 1.440 0.000 0.206 49 K C 2.278 178.894 176.600 0.026 0.000 1.050 49 K CA 1.154 57.528 56.287 0.145 0.000 0.935 49 K CB -0.417 32.188 32.500 0.175 0.000 0.715 49 K HN 0.382 nan 8.250 nan 0.000 0.439 50 L N 1.136 122.386 121.223 0.046 0.000 2.042 50 L HA -0.262 4.942 4.340 1.440 0.000 0.210 50 L C 1.934 178.783 176.870 -0.034 0.000 1.076 50 L CA 1.781 56.637 54.840 0.026 0.000 0.749 50 L CB -0.309 41.796 42.059 0.076 0.000 0.893 50 L HN 0.426 nan 8.230 nan 0.000 0.432 51 Q N -1.134 118.621 119.800 -0.076 0.000 2.364 51 Q HA -0.153 5.051 4.340 1.440 0.000 0.207 51 Q C 1.824 177.735 176.000 -0.150 0.000 0.970 51 Q CA 1.700 57.434 55.803 -0.115 0.000 0.888 51 Q CB -0.038 28.615 28.738 -0.143 0.000 0.951 51 Q HN 0.668 nan 8.270 nan 0.000 0.469 52 T N -1.885 112.564 114.554 -0.175 0.000 3.035 52 T HA -0.037 5.177 4.350 1.440 0.000 0.268 52 T C 1.564 176.217 174.700 -0.078 0.000 1.109 52 T CA 0.282 62.294 62.100 -0.148 0.000 1.119 52 T CB 0.030 68.822 68.868 -0.128 0.000 0.900 52 T HN 0.032 nan 8.240 nan 0.000 0.503 53 L N 1.576 122.763 121.223 -0.061 0.000 2.291 53 L HA 0.349 5.553 4.340 1.440 0.000 0.214 53 L C 1.978 178.821 176.870 -0.046 0.000 1.120 53 L CA 0.987 55.801 54.840 -0.043 0.000 0.799 53 L CB -1.286 40.751 42.059 -0.037 0.000 0.925 53 L HN 0.622 nan 8.230 nan 0.000 0.446 54 G N 0.446 109.215 108.800 -0.053 0.000 2.371 54 G HA2 -0.285 4.539 3.960 1.440 0.000 0.299 54 G HA3 -0.285 4.539 3.960 1.440 0.000 0.299 54 G C -0.014 174.863 174.900 -0.039 0.000 1.014 54 G CA 0.077 45.151 45.100 -0.044 0.000 1.097 54 G HN 0.275 nan 8.290 nan 0.000 0.512 55 L N 2.051 123.247 121.223 -0.046 0.000 2.505 55 L HA 0.344 5.548 4.340 1.440 0.000 0.279 55 L C 1.570 178.418 176.870 -0.037 0.000 1.211 55 L CA 0.637 55.446 54.840 -0.051 0.000 1.059 55 L CB -0.551 41.459 42.059 -0.080 0.000 1.340 55 L HN 0.477 nan 8.230 nan 0.000 0.447 56 T N -0.991 113.547 114.554 -0.028 0.000 2.847 56 T HA 0.247 5.461 4.350 1.440 0.000 0.279 56 T C 0.103 174.793 174.700 -0.016 0.000 0.984 56 T CA -0.881 61.209 62.100 -0.017 0.000 0.988 56 T CB 0.909 69.766 68.868 -0.017 0.000 1.040 56 T HN 0.522 nan 8.240 nan 0.000 0.528 57 Q N -0.035 119.760 119.800 -0.008 0.000 2.286 57 Q HA 0.332 5.536 4.340 1.440 0.000 0.290 57 Q C 1.376 177.369 176.000 -0.013 0.000 1.049 57 Q CA 1.272 57.071 55.803 -0.008 0.000 0.923 57 Q CB -0.440 28.295 28.738 -0.004 0.000 1.183 57 Q HN 1.272 nan 8.270 nan 0.000 0.383 58 G N 2.696 111.488 108.800 -0.014 0.000 2.175 58 G HA2 -0.237 4.586 3.960 1.440 0.000 0.244 58 G HA3 -0.237 4.586 3.960 1.440 0.000 0.244 58 G C 0.069 174.958 174.900 -0.019 0.000 0.982 58 G CA 0.171 45.262 45.100 -0.015 0.000 0.641 58 G HN 0.649 nan 8.290 nan 0.000 0.527 59 T N 1.455 115.994 114.554 -0.024 0.000 2.834 59 T HA 0.445 5.659 4.350 1.440 0.000 0.298 59 T C 0.599 175.279 174.700 -0.033 0.000 0.966 59 T CA 0.019 62.102 62.100 -0.029 0.000 1.141 59 T CB 2.112 70.959 68.868 -0.036 0.000 0.905 59 T HN 0.404 nan 8.240 nan 0.000 0.535 60 V N 5.446 125.343 119.914 -0.029 0.000 2.432 60 V HA 0.424 5.408 4.120 1.440 0.000 0.275 60 V C 0.391 176.465 176.094 -0.033 0.000 1.043 60 V CA -0.487 61.796 62.300 -0.029 0.000 0.925 60 V CB 0.950 32.760 31.823 -0.023 0.000 0.985 60 V HN 0.778 nan 8.190 nan 0.000 0.466 61 V N 2.125 122.017 119.914 -0.038 0.000 2.864 61 V HA 0.745 5.729 4.120 1.440 0.000 0.314 61 V C -0.182 175.898 176.094 -0.024 0.000 1.073 61 V CA -0.468 61.811 62.300 -0.036 0.000 0.956 61 V CB 2.085 33.874 31.823 -0.056 0.000 1.023 61 V HN 0.701 nan 8.190 nan 0.000 0.435 62 T N 4.726 119.270 114.554 -0.017 0.000 2.771 62 T HA 0.670 5.884 4.350 1.440 0.000 0.281 62 T C -0.224 174.482 174.700 0.010 0.000 0.982 62 T CA -0.035 62.057 62.100 -0.013 0.000 0.978 62 T CB 0.856 69.710 68.868 -0.023 0.000 0.930 62 T HN 0.621 nan 8.240 nan 0.000 0.447 63 I N 3.669 124.253 120.570 0.025 0.000 2.339 63 I HA 0.390 5.424 4.170 1.440 0.000 0.290 63 I C 0.388 176.530 176.117 0.041 0.000 0.994 63 I CA -0.511 60.829 61.300 0.067 0.000 1.191 63 I CB 1.245 39.318 38.000 0.122 0.000 1.343 63 I HN 0.633 nan 8.210 nan 0.000 0.458 64 S N 4.830 120.558 115.700 0.046 0.000 2.542 64 S HA 0.940 6.274 4.470 1.440 0.000 0.293 64 S C -0.650 173.986 174.600 0.061 0.000 1.089 64 S CA -0.781 57.441 58.200 0.036 0.000 0.961 64 S CB 2.499 65.707 63.200 0.012 0.000 1.062 64 S HN 0.729 nan 8.310 nan 0.000 0.483 65 A N 0.863 123.731 122.820 0.080 0.000 2.498 65 A HA 0.852 6.036 4.320 1.440 0.000 0.298 65 A C -1.178 176.447 177.584 0.069 0.000 1.075 65 A CA -0.661 51.416 52.037 0.066 0.000 0.714 65 A CB 1.866 20.893 19.000 0.045 0.000 1.299 65 A HN 0.868 nan 8.150 nan 0.000 0.407 66 E N 0.373 120.602 120.200 0.049 0.000 2.265 66 E HA 0.623 5.837 4.350 1.440 0.000 0.262 66 E C -0.184 176.435 176.600 0.032 0.000 0.889 66 E CA 0.484 56.910 56.400 0.043 0.000 0.789 66 E CB 1.320 31.043 29.700 0.037 0.000 1.221 66 E HN 1.784 nan 8.360 nan 0.000 0.414 67 G N 3.032 111.848 108.800 0.026 0.000 2.343 67 G HA2 -0.054 4.770 3.960 1.440 0.000 0.289 67 G HA3 -0.054 4.770 3.960 1.440 0.000 0.289 67 G C -0.027 174.879 174.900 0.010 0.000 1.295 67 G CA -0.137 44.974 45.100 0.020 0.000 0.869 67 G HN 0.453 nan 8.290 nan 0.000 0.522 68 E N -0.569 119.637 120.200 0.010 0.000 2.268 68 E HA -0.093 5.120 4.350 1.440 0.000 0.195 68 E C 0.898 177.494 176.600 -0.008 0.000 0.995 68 E CA 1.811 58.212 56.400 0.003 0.000 0.836 68 E CB 0.075 29.780 29.700 0.009 0.000 0.763 68 E HN 0.424 nan 8.360 nan 0.000 0.491 69 D N -0.596 119.800 120.400 -0.007 0.000 2.720 69 D HA -0.062 5.442 4.640 1.440 0.000 0.285 69 D C 0.863 177.102 176.300 -0.101 0.000 1.359 69 D CA -0.082 53.899 54.000 -0.031 0.000 0.818 69 D CB -0.337 40.487 40.800 0.041 0.000 1.108 69 D HN 0.421 nan 8.370 nan 0.000 0.474 70 E N 0.285 120.437 120.200 -0.081 0.000 2.118 70 E HA -0.344 4.870 4.350 1.440 0.000 0.195 70 E C 1.686 178.173 176.600 -0.188 0.000 0.992 70 E CA 0.897 57.248 56.400 -0.083 0.000 0.804 70 E CB -0.210 29.496 29.700 0.010 0.000 0.741 70 E HN 0.355 nan 8.360 nan 0.000 0.458 71 Q N 1.498 121.075 119.800 -0.373 0.000 2.046 71 Q HA -0.189 5.015 4.340 1.440 0.000 0.200 71 Q C 2.293 178.021 176.000 -0.453 0.000 0.975 71 Q CA 1.579 56.897 55.803 -0.809 0.000 0.836 71 Q CB -0.053 28.178 28.738 -0.844 0.000 0.896 71 Q HN 0.288 nan 8.270 nan 0.000 0.428 72 K N -0.145 120.082 120.400 -0.288 0.000 2.057 72 K HA -0.150 5.034 4.320 1.440 0.000 0.207 72 K C 1.952 178.337 176.600 -0.358 0.000 1.049 72 K CA 1.168 57.350 56.287 -0.176 0.000 0.931 72 K CB -0.186 32.265 32.500 -0.081 0.000 0.714 72 K HN 0.231 nan 8.250 nan 0.000 0.440 73 A N 0.945 123.360 122.820 -0.674 0.000 1.877 73 A HA -0.138 5.046 4.320 1.440 0.000 0.216 73 A C 2.236 179.503 177.584 -0.527 0.000 1.186 73 A CA 1.893 53.189 52.037 -1.235 0.000 0.620 73 A CB -0.860 17.629 19.000 -0.852 0.000 0.822 73 A HN 0.326 nan 8.150 nan 0.000 0.443 74 V N -0.580 119.223 119.914 -0.186 0.000 2.719 74 V HA -0.111 4.873 4.120 1.440 0.000 0.252 74 V C 2.050 178.186 176.094 0.070 0.000 1.065 74 V CA 2.368 64.684 62.300 0.026 0.000 1.086 74 V CB -0.344 31.605 31.823 0.209 0.000 0.700 74 V HN 0.661 nan 8.190 nan 0.000 0.467 75 E N -0.505 119.719 120.200 0.041 0.000 2.110 75 E HA -0.277 4.937 4.350 1.440 0.000 0.193 75 E C 2.109 178.721 176.600 0.020 0.000 0.988 75 E CA 1.697 58.126 56.400 0.048 0.000 0.804 75 E CB -0.402 29.294 29.700 -0.006 0.000 0.745 75 E HN 0.831 nan 8.360 nan 0.000 0.458 76 H N -0.275 118.757 119.070 -0.064 0.000 2.357 76 H HA -0.107 5.307 4.556 1.429 0.000 0.301 76 H C 2.170 177.530 175.328 0.054 0.000 1.082 76 H CA 1.137 57.191 56.048 0.010 0.000 1.342 76 H CB 0.275 30.079 29.762 0.070 0.000 1.389 76 H HN 0.176 nan 8.280 nan 0.000 0.511 77 L N 0.203 121.512 121.223 0.143 0.000 2.093 77 L HA -0.116 5.088 4.340 1.440 0.000 0.208 77 L C 2.634 179.656 176.870 0.253 0.000 1.085 77 L CA 0.847 55.800 54.840 0.189 0.000 0.755 77 L CB -0.855 41.271 42.059 0.112 0.000 0.904 77 L HN 0.032 nan 8.230 nan 0.000 0.435 78 V N -0.745 119.266 119.914 0.162 0.000 2.295 78 V HA -0.296 4.688 4.120 1.440 0.000 0.246 78 V C 2.615 178.768 176.094 0.097 0.000 1.049 78 V CA 1.527 63.901 62.300 0.123 0.000 1.024 78 V CB -0.357 31.519 31.823 0.088 0.000 0.648 78 V HN 0.326 nan 8.190 nan 0.000 0.447 79 K N -0.303 120.140 120.400 0.073 0.000 2.063 79 K HA -0.177 5.007 4.320 1.440 0.000 0.208 79 K C 1.897 178.543 176.600 0.076 0.000 1.048 79 K CA 1.441 57.756 56.287 0.046 0.000 0.928 79 K CB -0.661 31.837 32.500 -0.002 0.000 0.713 79 K HN 0.319 nan 8.250 nan 0.000 0.442 80 L N 0.201 121.499 121.223 0.126 0.000 2.017 80 L HA -0.118 5.085 4.340 1.440 0.000 0.208 80 L C 2.182 179.149 176.870 0.160 0.000 1.073 80 L CA 1.838 56.772 54.840 0.156 0.000 0.745 80 L CB -0.573 41.614 42.059 0.213 0.000 0.894 80 L HN 0.267 nan 8.230 nan 0.000 0.432 81 M N -0.306 119.408 119.600 0.190 0.000 2.149 81 M HA -0.135 5.209 4.480 1.440 0.000 0.261 81 M C 2.069 178.387 176.300 0.029 0.000 1.064 81 M CA 2.058 57.406 55.300 0.081 0.000 1.102 81 M CB -0.546 32.071 32.600 0.029 0.000 1.369 81 M HN 0.314 nan 8.290 nan 0.000 0.408 82 A N -0.247 122.598 122.820 0.042 0.000 2.066 82 A HA -0.138 5.046 4.320 1.440 0.000 0.218 82 A C 1.948 179.548 177.584 0.026 0.000 1.157 82 A CA 1.634 53.685 52.037 0.025 0.000 0.670 82 A CB -0.884 18.131 19.000 0.025 0.000 0.804 82 A HN 0.789 nan 8.150 nan 0.000 0.453 83 E N -0.781 119.442 120.200 0.039 0.000 2.473 83 E HA 0.223 5.437 4.350 1.440 0.000 0.204 83 E C 0.027 176.649 176.600 0.038 0.000 0.994 83 E CA -0.440 55.981 56.400 0.036 0.000 0.945 83 E CB -0.249 29.474 29.700 0.038 0.000 0.990 83 E HN 0.461 nan 8.360 nan 0.000 0.493 84 L N 3.483 124.730 121.223 0.040 0.000 2.453 84 L HA 0.060 5.264 4.340 1.440 0.000 0.272 84 L C 0.486 177.371 176.870 0.025 0.000 1.182 84 L CA -0.408 54.449 54.840 0.029 0.000 0.858 84 L CB 0.465 42.535 42.059 0.017 0.000 1.120 84 L HN 0.200 nan 8.230 nan 0.000 0.474 85 E N 0.000 120.220 120.200 0.034 0.000 2.725 85 E HA 0.000 5.214 4.350 1.440 0.000 0.291 85 E CA 0.000 56.450 56.400 0.084 0.000 0.976 85 E CB 0.000 29.749 29.700 0.082 0.000 0.812 85 E HN 0.000 nan 8.360 nan 0.000 0.440