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 2ox5_1_A DATA FIRST_RESID 1 DATA SEQUENCE ADDAKPRVKV PSSAKAGETV TVKALISHKX ESGQRKDADG KLIPRSIINR DATA SEQUENCE FTCELNGVNV VDVAIDPAVS TNPYFEFDAK VDAAGEFKFT WYDDDGSVYE DATA SEQUENCE DVKPIAVA 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 0.244 1 A C 0.000 177.643 177.584 0.099 0.000 1.274 1 A CA 0.000 52.142 52.037 0.174 0.000 0.836 1 A CB 0.000 19.086 19.000 0.143 0.000 0.831 2 D N 1.406 121.810 120.400 0.007 0.000 2.362 2 D HA 0.380 5.020 4.640 0.000 0.000 0.242 2 D C -0.240 176.005 176.300 -0.093 0.000 1.132 2 D CA 0.883 54.868 54.000 -0.026 0.000 0.907 2 D CB 0.548 41.331 40.800 -0.028 0.000 1.195 2 D HN 0.538 nan 8.370 nan 0.000 0.429 3 D N -0.337 120.007 120.400 -0.094 0.000 2.772 3 D HA -0.185 4.455 4.640 0.000 0.000 0.233 3 D C -0.398 175.774 176.300 -0.213 0.000 1.143 3 D CA 0.703 54.625 54.000 -0.129 0.000 0.700 3 D CB -1.225 39.510 40.800 -0.109 0.000 1.076 3 D HN 0.427 nan 8.370 nan 0.000 0.430 4 A N 1.100 123.733 122.820 -0.313 0.000 2.922 4 A HA 0.337 4.657 4.320 0.000 0.000 0.298 4 A C 0.672 177.964 177.584 -0.488 0.000 1.588 4 A CA -0.414 51.296 52.037 -0.546 0.000 1.288 4 A CB 0.110 18.397 19.000 -1.188 0.000 1.130 4 A HN 0.208 nan 8.150 nan 0.000 0.557 5 K N 1.705 121.900 120.400 -0.342 0.000 2.213 5 K HA 0.673 4.993 4.320 0.000 0.000 0.270 5 K C -3.235 173.168 176.600 -0.329 0.000 1.002 5 K CA -1.823 54.304 56.287 -0.267 0.000 0.868 5 K CB 1.215 33.617 32.500 -0.163 0.000 1.093 5 K HN 0.157 nan 8.250 nan 0.000 0.454 6 P HA 0.167 nan 4.420 nan 0.000 0.274 6 P C -1.240 175.942 177.300 -0.196 0.000 1.231 6 P CA -0.540 62.323 63.100 -0.395 0.000 0.790 6 P CB 0.700 32.252 31.700 -0.248 0.000 0.951 7 R N 1.811 122.213 120.500 -0.164 0.000 2.500 7 R HA 0.516 4.856 4.340 0.000 0.000 0.299 7 R C -1.871 174.371 176.300 -0.096 0.000 1.038 7 R CA -0.572 55.469 56.100 -0.099 0.000 0.903 7 R CB 1.023 31.274 30.300 -0.082 0.000 1.177 7 R HN 0.234 nan 8.270 nan 0.000 0.455 8 V N 4.115 123.953 119.914 -0.126 0.000 2.604 8 V HA 0.441 4.562 4.120 0.000 0.000 0.305 8 V C -0.595 175.417 176.094 -0.136 0.000 1.043 8 V CA -0.822 61.346 62.300 -0.222 0.000 0.888 8 V CB 2.021 33.550 31.823 -0.490 0.000 0.995 8 V HN 0.628 nan 8.190 nan 0.000 0.429 9 K N 3.409 123.729 120.400 -0.132 0.000 2.483 9 K HA 0.789 5.109 4.320 0.000 0.000 0.256 9 K C -1.739 174.792 176.600 -0.115 0.000 0.961 9 K CA -0.316 55.920 56.287 -0.085 0.000 0.873 9 K CB 1.636 34.106 32.500 -0.049 0.000 1.107 9 K HN 0.507 nan 8.250 nan 0.000 0.432 10 V N 4.605 124.469 119.914 -0.082 0.000 2.851 10 V HA 0.406 4.526 4.120 0.000 0.000 0.307 10 V C -2.379 173.709 176.094 -0.010 0.000 1.129 10 V CA -1.974 60.265 62.300 -0.101 0.000 0.932 10 V CB 1.621 33.324 31.823 -0.200 0.000 1.024 10 V HN 0.771 nan 8.190 nan 0.000 0.426 11 P HA 0.060 nan 4.420 nan 0.000 0.264 11 P C 0.852 178.204 177.300 0.087 0.000 1.183 11 P CA 0.266 63.393 63.100 0.045 0.000 0.763 11 P CB 0.541 32.271 31.700 0.051 0.000 0.807 12 S N 0.552 116.298 115.700 0.077 0.000 2.561 12 S HA 0.099 4.569 4.470 0.000 0.000 0.225 12 S C 0.624 175.280 174.600 0.093 0.000 0.977 12 S CA 0.350 58.607 58.200 0.094 0.000 0.926 12 S CB -0.464 62.778 63.200 0.070 0.000 0.769 12 S HN 0.600 nan 8.310 nan 0.000 0.533 13 S N -0.454 115.295 115.700 0.082 0.000 2.570 13 S HA 0.865 5.335 4.470 0.000 0.000 0.270 13 S C -0.987 173.654 174.600 0.069 0.000 1.149 13 S CA -0.382 57.860 58.200 0.070 0.000 0.837 13 S CB 1.431 64.661 63.200 0.049 0.000 1.124 13 S HN 1.169 nan 8.310 nan 0.000 0.465 14 A N 0.962 123.818 122.820 0.060 0.000 2.612 14 A HA 0.804 5.124 4.320 0.000 0.000 0.293 14 A C -1.110 176.498 177.584 0.039 0.000 1.075 14 A CA -0.881 51.189 52.037 0.056 0.000 0.680 14 A CB 1.354 20.400 19.000 0.077 0.000 1.279 14 A HN 0.994 nan 8.150 nan 0.000 0.411 15 K N 0.997 121.417 120.400 0.034 0.000 2.295 15 K HA 0.618 4.938 4.320 0.000 0.000 0.270 15 K C 0.354 176.968 176.600 0.023 0.000 1.011 15 K CA 0.532 56.834 56.287 0.025 0.000 0.953 15 K CB 0.940 33.453 32.500 0.023 0.000 0.956 15 K HN 1.297 nan 8.250 nan 0.000 0.477 16 A N 2.584 125.413 122.820 0.016 0.000 2.524 16 A HA 0.419 4.739 4.320 0.000 0.000 0.250 16 A C 1.136 178.728 177.584 0.013 0.000 1.078 16 A CA 0.688 52.731 52.037 0.011 0.000 0.761 16 A CB -1.074 17.929 19.000 0.005 0.000 1.012 16 A HN 1.194 nan 8.150 nan 0.000 0.500 17 G N 1.336 110.145 108.800 0.015 0.000 2.175 17 G HA2 -0.218 3.742 3.960 0.000 0.000 0.244 17 G HA3 -0.218 3.742 3.960 0.000 0.000 0.244 17 G C 0.188 175.104 174.900 0.027 0.000 0.982 17 G CA 0.399 45.509 45.100 0.017 0.000 0.641 17 G HN 1.060 nan 8.290 nan 0.000 0.527 18 E N 0.911 121.131 120.200 0.034 0.000 2.366 18 E HA 0.476 4.826 4.350 0.000 0.000 0.266 18 E C -0.038 176.596 176.600 0.057 0.000 1.051 18 E CA -0.048 56.377 56.400 0.041 0.000 0.884 18 E CB 0.434 30.159 29.700 0.042 0.000 1.006 18 E HN 0.101 nan 8.360 nan 0.000 0.417 19 T N 3.066 117.653 114.554 0.055 0.000 2.794 19 T HA 0.310 4.660 4.350 0.000 0.000 0.296 19 T C -0.467 174.273 174.700 0.067 0.000 0.949 19 T CA -0.583 61.556 62.100 0.066 0.000 1.101 19 T CB 0.691 69.592 68.868 0.054 0.000 0.905 19 T HN 0.374 nan 8.240 nan 0.000 0.516 20 V N 1.410 121.375 119.914 0.086 0.000 2.680 20 V HA 0.716 4.836 4.120 0.000 0.000 0.309 20 V C 0.023 176.123 176.094 0.009 0.000 1.052 20 V CA -0.857 61.478 62.300 0.058 0.000 0.908 20 V CB 1.852 33.731 31.823 0.094 0.000 1.001 20 V HN 0.740 nan 8.190 nan 0.000 0.431 21 T N 3.870 118.400 114.554 -0.039 0.000 2.817 21 T HA 0.579 4.929 4.350 0.000 0.000 0.293 21 T C -0.122 174.447 174.700 -0.219 0.000 0.964 21 T CA -0.131 61.904 62.100 -0.109 0.000 1.085 21 T CB 1.185 70.011 68.868 -0.069 0.000 0.921 21 T HN 0.724 nan 8.240 nan 0.000 0.502 22 V N 4.645 124.304 119.914 -0.424 0.000 2.513 22 V HA 0.496 4.616 4.120 0.000 0.000 0.299 22 V C -0.084 175.643 176.094 -0.612 0.000 1.035 22 V CA -0.841 61.115 62.300 -0.573 0.000 0.889 22 V CB 1.676 33.007 31.823 -0.821 0.000 0.988 22 V HN 0.754 nan 8.190 nan 0.000 0.440 23 K N 3.185 123.357 120.400 -0.380 0.000 2.507 23 K HA 0.830 5.151 4.320 0.000 0.000 0.252 23 K C -0.914 175.522 176.600 -0.274 0.000 0.943 23 K CA -0.442 55.643 56.287 -0.337 0.000 0.808 23 K CB 2.419 34.857 32.500 -0.103 0.000 1.142 23 K HN 0.797 nan 8.250 nan 0.000 0.426 24 A N 3.801 126.433 122.820 -0.312 0.000 2.353 24 A HA 0.673 4.993 4.320 0.000 0.000 0.299 24 A C -1.549 175.987 177.584 -0.079 0.000 1.089 24 A CA -0.684 51.280 52.037 -0.121 0.000 0.736 24 A CB 0.870 19.928 19.000 0.096 0.000 1.195 24 A HN 0.743 nan 8.150 nan 0.000 0.447 25 L N 2.731 123.969 121.223 0.025 0.000 2.350 25 L HA 0.917 5.257 4.340 0.000 0.000 0.260 25 L C -1.367 175.401 176.870 -0.170 0.000 1.015 25 L CA -0.955 53.884 54.840 -0.002 0.000 0.821 25 L CB 1.887 43.978 42.059 0.055 0.000 1.370 25 L HN 0.765 nan 8.230 nan 0.000 0.416 26 I N 1.487 121.883 120.570 -0.290 0.000 2.722 26 I HA 0.381 4.551 4.170 0.000 0.000 0.295 26 I C -0.613 175.324 176.117 -0.301 0.000 1.161 26 I CA -0.445 60.541 61.300 -0.523 0.000 1.032 26 I CB 2.481 39.795 38.000 -1.142 0.000 1.244 26 I HN 0.763 nan 8.210 nan 0.000 0.421 27 S N 6.080 121.613 115.700 -0.278 0.000 2.488 27 S HA 0.381 4.851 4.470 0.000 0.000 0.278 27 S C -0.492 174.025 174.600 -0.139 0.000 1.259 27 S CA -0.089 58.002 58.200 -0.181 0.000 1.061 27 S CB 0.267 63.364 63.200 -0.172 0.000 0.910 27 S HN 0.710 nan 8.310 nan 0.000 0.491 28 H N 1.507 120.478 119.070 -0.165 0.000 3.129 28 H HA 0.285 4.841 4.556 0.000 0.000 0.342 28 H C -0.664 174.630 175.328 -0.058 0.000 1.092 28 H CA -0.581 55.400 56.048 -0.112 0.000 1.310 28 H CB 1.345 31.057 29.762 -0.082 0.000 1.932 28 H HN 0.704 nan 8.280 nan 0.000 0.507 32 S N 2.590 118.325 115.700 0.058 0.000 2.470 32 S HA 0.310 4.780 4.470 0.000 0.000 0.225 32 S C 1.665 176.294 174.600 0.048 0.000 1.006 32 S CA 0.927 59.160 58.200 0.055 0.000 0.934 32 S CB 0.268 63.494 63.200 0.044 0.000 0.778 32 S HN 1.499 nan 8.310 nan 0.000 0.517 33 G N 0.651 109.476 108.800 0.042 0.000 2.195 33 G HA2 -0.218 3.742 3.960 0.000 0.000 0.246 33 G HA3 -0.218 3.742 3.960 0.000 0.000 0.246 33 G C 0.852 175.769 174.900 0.028 0.000 0.984 33 G CA 0.388 45.509 45.100 0.035 0.000 0.633 33 G HN 0.462 nan 8.290 nan 0.000 0.525 34 Q N -0.480 119.336 119.800 0.026 0.000 2.352 34 Q HA 0.207 4.547 4.340 0.000 0.000 0.212 34 Q C 1.300 177.310 176.000 0.017 0.000 0.888 34 Q CA 0.045 55.861 55.803 0.021 0.000 0.934 34 Q CB 0.582 29.333 28.738 0.021 0.000 1.093 34 Q HN 0.664 nan 8.270 nan 0.000 0.523 35 R N 1.609 122.120 120.500 0.018 0.000 2.340 35 R HA 0.165 4.505 4.340 0.000 0.000 0.300 35 R C -0.518 175.788 176.300 0.011 0.000 1.069 35 R CA -0.007 56.101 56.100 0.013 0.000 0.984 35 R CB 0.578 30.886 30.300 0.013 0.000 1.003 35 R HN -0.185 nan 8.270 nan 0.000 0.459 36 K N 3.220 123.625 120.400 0.009 0.000 2.172 36 K HA 0.093 4.413 4.320 0.000 0.000 0.276 36 K C -0.318 176.285 176.600 0.006 0.000 1.013 36 K CA -0.794 55.498 56.287 0.007 0.000 0.913 36 K CB 1.048 33.551 32.500 0.006 0.000 1.055 36 K HN 0.669 nan 8.250 nan 0.000 0.461 37 D N 1.462 121.866 120.400 0.006 0.000 2.440 37 D HA 0.099 4.739 4.640 0.000 0.000 0.269 37 D C 0.985 177.286 176.300 0.003 0.000 1.249 37 D CA -0.356 53.647 54.000 0.004 0.000 1.055 37 D CB 0.265 41.067 40.800 0.004 0.000 1.104 37 D HN 0.379 nan 8.370 nan 0.000 0.561 38 A N -0.254 122.567 122.820 0.001 0.000 1.883 38 A HA -0.200 4.120 4.320 0.000 0.000 0.217 38 A C 1.509 179.094 177.584 0.002 0.000 1.186 38 A CA 1.918 53.955 52.037 0.001 0.000 0.624 38 A CB -0.888 18.112 19.000 -0.000 0.000 0.822 38 A HN 0.588 nan 8.150 nan 0.000 0.444 39 D N -0.984 119.418 120.400 0.002 0.000 2.352 39 D HA 0.273 4.914 4.640 0.000 0.000 0.232 39 D C 1.341 177.643 176.300 0.003 0.000 1.055 39 D CA 1.082 55.084 54.000 0.003 0.000 0.891 39 D CB -0.367 40.435 40.800 0.003 0.000 0.897 39 D HN 0.669 nan 8.370 nan 0.000 0.529 40 G N 0.938 109.740 108.800 0.004 0.000 2.162 40 G HA2 -0.323 3.637 3.960 0.000 0.000 0.260 40 G HA3 -0.323 3.637 3.960 0.000 0.000 0.260 40 G C 0.451 175.354 174.900 0.006 0.000 0.976 40 G CA 0.221 45.323 45.100 0.004 0.000 0.655 40 G HN 0.418 nan 8.290 nan 0.000 0.533 41 K N 0.598 121.002 120.400 0.006 0.000 2.174 41 K HA 0.554 4.874 4.320 0.000 0.000 0.275 41 K C 0.741 177.347 176.600 0.009 0.000 1.015 41 K CA -0.853 55.439 56.287 0.008 0.000 0.933 41 K CB 0.372 32.877 32.500 0.008 0.000 1.025 41 K HN 0.193 nan 8.250 nan 0.000 0.463 42 L N 5.178 126.408 121.223 0.011 0.000 2.455 42 L HA 0.109 4.449 4.340 0.000 0.000 0.272 42 L C 0.363 177.242 176.870 0.015 0.000 1.174 42 L CA -0.091 54.757 54.840 0.013 0.000 0.869 42 L CB 0.272 42.340 42.059 0.015 0.000 1.130 42 L HN 0.537 nan 8.230 nan 0.000 0.474 43 I N 5.762 126.342 120.570 0.016 0.000 2.396 43 I HA 0.169 4.339 4.170 0.000 0.000 0.289 43 I C -1.879 174.253 176.117 0.024 0.000 1.056 43 I CA -1.795 59.515 61.300 0.018 0.000 1.365 43 I CB 0.800 38.809 38.000 0.015 0.000 1.407 43 I HN 0.340 nan 8.210 nan 0.000 0.509 44 P HA -0.039 nan 4.420 nan 0.000 0.265 44 P C -0.361 176.965 177.300 0.043 0.000 1.187 44 P CA -0.207 62.912 63.100 0.033 0.000 0.766 44 P CB 0.363 32.083 31.700 0.033 0.000 0.820 45 R N 2.403 122.932 120.500 0.048 0.000 2.640 45 R HA 0.225 4.565 4.340 0.000 0.000 0.270 45 R C -0.579 175.768 176.300 0.078 0.000 1.024 45 R CA 0.637 56.775 56.100 0.062 0.000 1.085 45 R CB -0.052 30.282 30.300 0.058 0.000 0.963 45 R HN 0.411 nan 8.270 nan 0.000 0.426 46 S N 5.972 121.737 115.700 0.108 0.000 2.536 46 S HA 0.341 4.811 4.470 0.000 0.000 0.246 46 S C -0.660 174.081 174.600 0.234 0.000 1.077 46 S CA -0.878 57.412 58.200 0.149 0.000 1.091 46 S CB 0.130 63.414 63.200 0.140 0.000 1.148 46 S HN 0.614 nan 8.310 nan 0.000 0.447 47 I N 1.161 121.838 120.570 0.178 0.000 3.108 47 I HA 0.683 4.853 4.170 0.000 0.000 0.312 47 I C -0.685 175.410 176.117 -0.036 0.000 1.095 47 I CA -1.554 59.814 61.300 0.114 0.000 1.000 47 I CB 1.619 39.678 38.000 0.098 0.000 1.229 47 I HN 0.406 nan 8.210 nan 0.000 0.454 48 I N 3.269 123.694 120.570 -0.241 0.000 2.471 48 I HA 0.071 4.241 4.170 0.000 0.000 0.286 48 I C 1.102 177.296 176.117 0.128 0.000 1.079 48 I CA 0.035 61.319 61.300 -0.027 0.000 1.398 48 I CB 0.483 38.503 38.000 0.033 0.000 1.403 48 I HN 0.746 nan 8.210 nan 0.000 0.530 49 N N 7.169 125.965 118.700 0.160 0.000 2.220 49 N HA 0.081 4.821 4.740 0.000 0.000 0.195 49 N C 0.442 176.031 175.510 0.130 0.000 1.123 49 N CA -0.249 52.879 53.050 0.130 0.000 0.874 49 N CB 1.117 39.656 38.487 0.086 0.000 0.995 49 N HN 0.571 nan 8.380 nan 0.000 0.498 50 R N -0.095 120.534 120.500 0.213 0.000 2.594 50 R HA 0.334 4.674 4.340 0.000 0.000 0.265 50 R C -2.333 174.161 176.300 0.324 0.000 1.070 50 R CA -0.609 55.592 56.100 0.169 0.000 0.909 50 R CB 1.744 32.041 30.300 -0.005 0.000 1.243 50 R HN 0.030 nan 8.270 nan 0.000 0.455 51 F N 2.632 122.549 119.950 -0.055 0.000 2.561 51 F HA 0.559 5.086 4.527 0.000 0.000 0.313 51 F C -1.202 174.430 175.800 -0.279 0.000 1.126 51 F CA -0.230 57.633 58.000 -0.230 0.000 0.918 51 F CB 2.230 41.004 39.000 -0.377 0.000 1.199 51 F HN 0.547 nan 8.300 nan 0.000 0.444 52 T N 2.494 116.401 114.554 -1.078 0.000 2.893 52 T HA 0.613 4.963 4.350 0.000 0.000 0.291 52 T C -1.342 172.565 174.700 -1.322 0.000 1.028 52 T CA -0.845 60.661 62.100 -0.990 0.000 0.995 52 T CB 1.174 69.785 68.868 -0.429 0.000 1.051 52 T HN 0.922 nan 8.240 nan 0.000 0.470 53 C N 2.831 121.566 119.300 -0.942 0.000 2.396 53 C HA 0.737 5.197 4.460 0.000 0.000 0.321 53 C C -0.719 174.037 174.990 -0.389 0.000 1.233 53 C CA -0.264 58.361 59.018 -0.655 0.000 1.440 53 C CB -0.065 27.498 27.740 -0.295 0.000 2.110 53 C HN 1.066 nan 8.230 nan 0.000 0.473 54 E N 3.884 123.879 120.200 -0.343 0.000 2.244 54 E HA 0.574 4.924 4.350 0.000 0.000 0.266 54 E C -1.241 175.237 176.600 -0.204 0.000 0.914 54 E CA -0.632 55.635 56.400 -0.221 0.000 0.794 54 E CB 2.164 31.743 29.700 -0.203 0.000 1.210 54 E HN 0.656 nan 8.360 nan 0.000 0.414 55 L N 2.740 123.830 121.223 -0.223 0.000 2.343 55 L HA 0.387 4.727 4.340 0.000 0.000 0.278 55 L C -0.787 175.904 176.870 -0.298 0.000 0.996 55 L CA -0.270 54.313 54.840 -0.427 0.000 0.831 55 L CB 0.379 42.171 42.059 -0.446 0.000 1.232 55 L HN 0.763 nan 8.230 nan 0.000 0.413 56 N N 3.834 122.364 118.700 -0.282 0.000 2.727 56 N HA -0.233 4.507 4.740 0.000 0.000 0.249 56 N C 0.896 176.325 175.510 -0.136 0.000 1.048 56 N CA 0.595 53.536 53.050 -0.182 0.000 0.714 56 N CB -0.734 37.651 38.487 -0.169 0.000 0.959 56 N HN 1.103 nan 8.380 nan 0.000 0.544 57 G N -2.377 106.342 108.800 -0.135 0.000 2.179 57 G HA2 -0.306 3.654 3.960 0.000 0.000 0.260 57 G HA3 -0.306 3.654 3.960 0.000 0.000 0.260 57 G C 0.052 174.889 174.900 -0.106 0.000 0.977 57 G CA 0.307 45.342 45.100 -0.107 0.000 0.641 57 G HN 0.403 nan 8.290 nan 0.000 0.533 58 V N 1.561 121.404 119.914 -0.118 0.000 2.459 58 V HA 0.441 4.561 4.120 0.000 0.000 0.295 58 V C 0.641 176.666 176.094 -0.115 0.000 1.029 58 V CA -1.116 61.122 62.300 -0.103 0.000 0.874 58 V CB 1.779 33.550 31.823 -0.088 0.000 0.985 58 V HN 0.423 nan 8.190 nan 0.000 0.438 59 N N 2.857 121.488 118.700 -0.115 0.000 2.492 59 N HA 0.086 4.826 4.740 0.000 0.000 0.262 59 N C 0.575 176.017 175.510 -0.113 0.000 1.202 59 N CA 0.029 52.995 53.050 -0.140 0.000 0.926 59 N CB 1.819 40.216 38.487 -0.149 0.000 1.078 59 N HN 0.411 nan 8.380 nan 0.000 0.454 60 V N 3.471 123.310 119.914 -0.123 0.000 2.403 60 V HA 0.113 4.233 4.120 0.000 0.000 0.239 60 V C 0.622 176.607 176.094 -0.183 0.000 1.041 60 V CA 0.606 62.868 62.300 -0.064 0.000 1.051 60 V CB 0.146 32.029 31.823 0.100 0.000 0.704 60 V HN 0.532 nan 8.190 nan 0.000 0.472 61 V N -0.067 119.627 119.914 -0.367 0.000 3.012 61 V HA 0.598 4.718 4.120 0.000 0.000 0.307 61 V C -2.262 173.568 176.094 -0.440 0.000 1.166 61 V CA -0.543 61.498 62.300 -0.432 0.000 0.974 61 V CB 2.323 33.739 31.823 -0.679 0.000 1.040 61 V HN 0.459 nan 8.190 nan 0.000 0.428 62 D N 3.356 123.558 120.400 -0.330 0.000 2.593 62 D HA 0.558 5.198 4.640 0.000 0.000 0.251 62 D C -1.339 174.815 176.300 -0.244 0.000 1.140 62 D CA -0.038 53.782 54.000 -0.300 0.000 0.855 62 D CB 2.066 42.729 40.800 -0.228 0.000 1.267 62 D HN 0.337 nan 8.370 nan 0.000 0.532 63 V N 2.461 122.228 119.914 -0.245 0.000 2.409 63 V HA 0.708 4.828 4.120 0.000 0.000 0.291 63 V C 0.347 176.358 176.094 -0.138 0.000 1.020 63 V CA -1.084 61.079 62.300 -0.227 0.000 0.848 63 V CB 1.331 32.880 31.823 -0.457 0.000 0.990 63 V HN 0.722 nan 8.190 nan 0.000 0.430 64 A N 6.717 129.483 122.820 -0.090 0.000 2.302 64 A HA 0.779 5.099 4.320 0.000 0.000 0.295 64 A C -0.378 177.211 177.584 0.010 0.000 1.235 64 A CA -0.226 51.787 52.037 -0.040 0.000 0.876 64 A CB -0.054 18.922 19.000 -0.039 0.000 1.133 64 A HN 0.793 nan 8.150 nan 0.000 0.533 65 I N 2.833 123.438 120.570 0.058 0.000 2.377 65 I HA 0.315 4.485 4.170 0.000 0.000 0.293 65 I C -0.575 175.608 176.117 0.110 0.000 0.987 65 I CA -0.596 60.782 61.300 0.130 0.000 1.185 65 I CB 1.742 39.875 38.000 0.223 0.000 1.341 65 I HN 0.585 nan 8.210 nan 0.000 0.455 66 D N 6.443 126.910 120.400 0.112 0.000 2.392 66 D HA 0.298 4.939 4.640 0.000 0.000 0.246 66 D C -1.927 174.429 176.300 0.093 0.000 1.013 66 D CA -1.526 52.526 54.000 0.086 0.000 0.993 66 D CB 1.472 42.312 40.800 0.067 0.000 1.219 66 D HN 0.172 nan 8.370 nan 0.000 0.538 67 P HA -0.061 nan 4.420 nan 0.000 0.223 67 P C 0.746 178.087 177.300 0.068 0.000 1.144 67 P CA 0.956 64.101 63.100 0.074 0.000 0.783 67 P CB 0.218 31.955 31.700 0.061 0.000 0.771 68 A N -1.077 121.783 122.820 0.066 0.000 2.167 68 A HA 0.043 4.363 4.320 0.000 0.000 0.214 68 A C 0.984 178.607 177.584 0.065 0.000 1.151 68 A CA 0.253 52.325 52.037 0.058 0.000 0.735 68 A CB -0.781 18.251 19.000 0.053 0.000 0.802 68 A HN 0.006 nan 8.150 nan 0.000 0.467 69 V N 1.455 121.422 119.914 0.088 0.000 2.740 69 V HA 0.090 4.210 4.120 0.000 0.000 0.303 69 V C 0.884 177.008 176.094 0.050 0.000 1.054 69 V CA -0.110 62.241 62.300 0.085 0.000 1.106 69 V CB 1.111 33.026 31.823 0.154 0.000 0.957 69 V HN 0.420 nan 8.190 nan 0.000 0.486 70 S N 2.829 118.536 115.700 0.012 0.000 2.584 70 S HA 0.113 4.583 4.470 0.000 0.000 0.270 70 S C 0.519 175.124 174.600 0.007 0.000 1.346 70 S CA -0.467 57.733 58.200 0.001 0.000 1.018 70 S CB 0.427 63.611 63.200 -0.027 0.000 0.899 70 S HN 0.898 nan 8.310 nan 0.000 0.542 71 T N 4.187 118.748 114.554 0.013 0.000 2.872 71 T HA -0.059 4.291 4.350 0.000 0.000 0.292 71 T C 0.333 175.026 174.700 -0.011 0.000 1.036 71 T CA 0.421 62.529 62.100 0.015 0.000 1.136 71 T CB -0.367 68.499 68.868 -0.004 0.000 1.052 71 T HN 0.686 nan 8.240 nan 0.000 0.512 72 N N 1.058 119.758 118.700 -0.000 0.000 2.610 72 N HA -0.109 4.631 4.740 0.000 0.000 0.271 72 N C -2.715 172.761 175.510 -0.057 0.000 1.146 72 N CA 0.052 53.079 53.050 -0.039 0.000 0.711 72 N CB -0.902 37.547 38.487 -0.063 0.000 0.883 72 N HN 0.439 nan 8.380 nan 0.000 0.548 73 P HA 0.027 nan 4.420 nan 0.000 0.268 73 P C -0.545 176.581 177.300 -0.290 0.000 1.204 73 P CA 0.262 63.264 63.100 -0.163 0.000 0.768 73 P CB 0.425 32.119 31.700 -0.010 0.000 0.842 74 Y N 3.773 123.668 120.300 -0.675 0.000 2.376 74 Y HA 0.612 5.162 4.550 0.000 0.000 0.340 74 Y C -1.485 173.861 175.900 -0.923 0.000 0.965 74 Y CA -0.970 56.790 58.100 -0.568 0.000 1.078 74 Y CB 1.258 39.533 38.460 -0.309 0.000 1.193 74 Y HN 0.185 nan 8.280 nan 0.000 0.452 75 F N 4.296 123.852 119.950 -0.658 0.000 2.556 75 F HA 0.436 4.963 4.527 0.000 0.000 0.314 75 F C -0.520 174.989 175.800 -0.485 0.000 1.106 75 F CA -0.854 56.904 58.000 -0.402 0.000 0.911 75 F CB 2.145 41.027 39.000 -0.197 0.000 1.190 75 F HN 0.479 nan 8.300 nan 0.000 0.448 76 E N 4.016 124.194 120.200 -0.037 0.000 2.272 76 E HA 0.698 5.048 4.350 0.000 0.000 0.269 76 E C -1.694 174.988 176.600 0.137 0.000 0.877 76 E CA -0.557 55.747 56.400 -0.161 0.000 0.755 76 E CB 2.071 31.727 29.700 -0.073 0.000 1.192 76 E HN 0.516 nan 8.360 nan 0.000 0.422 77 F N 0.272 120.252 119.950 0.050 0.000 3.122 77 F HA 0.511 5.038 4.527 0.000 0.000 0.325 77 F C -1.668 174.169 175.800 0.061 0.000 1.162 77 F CA -1.179 56.863 58.000 0.070 0.000 0.876 77 F CB 0.967 40.022 39.000 0.093 0.000 1.429 77 F HN 0.099 nan 8.300 nan 0.000 0.484 78 D N 1.073 121.632 120.400 0.265 0.000 2.649 78 D HA 0.594 5.234 4.640 0.000 0.000 0.249 78 D C -1.076 175.359 176.300 0.226 0.000 1.112 78 D CA -0.274 53.812 54.000 0.144 0.000 0.850 78 D CB 2.195 43.058 40.800 0.104 0.000 1.399 78 D HN 0.934 nan 8.370 nan 0.000 0.503 79 A N 1.889 124.836 122.820 0.211 0.000 2.337 79 A HA 0.483 4.803 4.320 0.000 0.000 0.329 79 A C -0.152 177.544 177.584 0.186 0.000 1.146 79 A CA -0.798 51.399 52.037 0.267 0.000 0.800 79 A CB 1.389 20.680 19.000 0.484 0.000 1.220 79 A HN 0.399 nan 8.150 nan 0.000 0.472 80 K N 2.314 122.792 120.400 0.131 0.000 2.262 80 K HA 0.474 4.794 4.320 0.000 0.000 0.282 80 K C -1.260 175.376 176.600 0.059 0.000 1.066 80 K CA -0.290 56.046 56.287 0.083 0.000 0.901 80 K CB 0.664 33.195 32.500 0.051 0.000 1.089 80 K HN 0.409 nan 8.250 nan 0.000 0.476 81 V N 5.564 125.516 119.914 0.063 0.000 2.320 81 V HA 0.053 4.173 4.120 0.000 0.000 0.265 81 V C 0.208 176.302 176.094 0.001 0.000 1.048 81 V CA -0.360 61.955 62.300 0.024 0.000 0.865 81 V CB 0.888 32.752 31.823 0.068 0.000 1.043 81 V HN 0.834 nan 8.190 nan 0.000 0.474 82 D N 3.244 123.629 120.400 -0.025 0.000 2.305 82 D HA 0.330 4.970 4.640 0.000 0.000 0.206 82 D C 0.748 177.031 176.300 -0.027 0.000 0.974 82 D CA 0.974 54.961 54.000 -0.021 0.000 0.871 82 D CB 1.051 41.837 40.800 -0.024 0.000 0.947 82 D HN 0.660 nan 8.370 nan 0.000 0.516 83 A N -0.197 122.596 122.820 -0.044 0.000 2.612 83 A HA 0.678 4.998 4.320 0.000 0.000 0.293 83 A C -1.002 176.548 177.584 -0.056 0.000 1.075 83 A CA -0.389 51.622 52.037 -0.043 0.000 0.680 83 A CB 0.980 19.953 19.000 -0.044 0.000 1.279 83 A HN 0.026 nan 8.150 nan 0.000 0.411 84 A N -0.325 122.471 122.820 -0.039 0.000 2.483 84 A HA 0.680 5.000 4.320 0.000 0.000 0.238 84 A C 1.053 178.599 177.584 -0.063 0.000 1.070 84 A CA 1.227 53.241 52.037 -0.038 0.000 0.770 84 A CB -0.076 18.914 19.000 -0.017 0.000 1.008 84 A HN 2.763 nan 8.150 nan 0.000 0.497 85 G N 0.442 109.200 108.800 -0.069 0.000 2.563 85 G HA2 0.452 4.413 3.960 0.000 0.000 0.068 85 G HA3 0.452 4.413 3.960 0.000 0.000 0.068 85 G C -0.770 174.083 174.900 -0.077 0.000 1.001 85 G CA 0.171 45.223 45.100 -0.080 0.000 1.188 85 G HN 1.453 nan 8.290 nan 0.000 0.512 86 E N -0.648 119.468 120.200 -0.140 0.000 2.372 86 E HA 0.616 4.966 4.350 0.000 0.000 0.279 86 E C -1.776 174.682 176.600 -0.235 0.000 0.946 86 E CA -0.947 55.400 56.400 -0.088 0.000 0.769 86 E CB 1.722 31.425 29.700 0.005 0.000 1.230 86 E HN 0.233 nan 8.360 nan 0.000 0.442 87 F N 1.425 121.352 119.950 -0.039 0.000 2.399 87 F HA 0.363 4.890 4.527 0.000 0.000 0.342 87 F C 0.679 176.322 175.800 -0.262 0.000 1.106 87 F CA -0.217 57.653 58.000 -0.216 0.000 1.196 87 F CB 1.332 40.185 39.000 -0.245 0.000 1.163 87 F HN 0.364 nan 8.300 nan 0.000 0.547 88 K N 3.927 124.171 120.400 -0.259 0.000 2.413 88 K HA 0.495 4.815 4.320 0.000 0.000 0.257 88 K C -1.868 174.481 176.600 -0.418 0.000 0.946 88 K CA -0.452 55.722 56.287 -0.188 0.000 0.823 88 K CB 0.718 33.150 32.500 -0.113 0.000 1.109 88 K HN 0.434 nan 8.250 nan 0.000 0.427 89 F N 1.912 121.847 119.950 -0.026 0.000 2.436 89 F HA 0.389 4.916 4.527 0.000 0.000 0.340 89 F C 0.081 175.687 175.800 -0.323 0.000 1.113 89 F CA -0.551 57.284 58.000 -0.275 0.000 1.022 89 F CB 2.295 41.206 39.000 -0.149 0.000 1.128 89 F HN 0.296 nan 8.300 nan 0.000 0.466 90 T N 2.380 116.677 114.554 -0.429 0.000 2.886 90 T HA 0.365 4.715 4.350 0.000 0.000 0.292 90 T C -1.295 173.224 174.700 -0.301 0.000 1.012 90 T CA -0.773 61.171 62.100 -0.261 0.000 0.982 90 T CB 1.257 69.947 68.868 -0.297 0.000 1.018 90 T HN 0.432 nan 8.240 nan 0.000 0.451 91 W N 2.208 123.524 121.300 0.028 0.000 2.656 91 W HA 0.452 5.112 4.660 0.000 0.000 0.327 91 W C -1.424 175.021 176.519 -0.123 0.000 1.041 91 W CA -0.905 56.554 57.345 0.190 0.000 1.229 91 W CB 1.540 31.262 29.460 0.436 0.000 1.397 91 W HN 0.631 nan 8.180 nan 0.000 0.479 92 Y N 1.788 122.240 120.300 0.253 0.000 2.328 92 Y HA 0.137 4.687 4.550 0.000 0.000 0.337 92 Y C 0.490 176.438 175.900 0.080 0.000 0.966 92 Y CA -0.396 57.749 58.100 0.075 0.000 1.136 92 Y CB 0.968 39.446 38.460 0.031 0.000 1.170 92 Y HN 0.184 nan 8.280 nan 0.000 0.470 93 D N 2.249 122.711 120.400 0.104 0.000 2.210 93 D HA 0.034 4.674 4.640 0.000 0.000 0.249 93 D C 0.427 176.801 176.300 0.123 0.000 1.062 93 D CA -0.049 54.029 54.000 0.131 0.000 0.891 93 D CB 1.436 42.328 40.800 0.154 0.000 1.186 93 D HN 0.646 nan 8.370 nan 0.000 0.432 94 D N 1.266 121.741 120.400 0.126 0.000 2.203 94 D HA -0.216 4.424 4.640 0.000 0.000 0.199 94 D C 1.136 177.494 176.300 0.097 0.000 0.997 94 D CA 1.157 55.220 54.000 0.105 0.000 0.863 94 D CB 0.043 40.909 40.800 0.110 0.000 0.928 94 D HN 0.600 nan 8.370 nan 0.000 0.458 95 D N -1.440 119.030 120.400 0.117 0.000 2.336 95 D HA 0.102 4.742 4.640 0.000 0.000 0.229 95 D C 1.491 177.831 176.300 0.066 0.000 1.061 95 D CA 0.896 54.954 54.000 0.096 0.000 0.875 95 D CB -0.070 40.802 40.800 0.121 0.000 0.904 95 D HN 0.238 nan 8.370 nan 0.000 0.525 96 G N -0.647 108.185 108.800 0.054 0.000 2.213 96 G HA2 -0.267 3.693 3.960 0.000 0.000 0.236 96 G HA3 -0.267 3.693 3.960 0.000 0.000 0.236 96 G C 0.415 175.307 174.900 -0.014 0.000 0.991 96 G CA 0.179 45.299 45.100 0.033 0.000 0.629 96 G HN 0.448 nan 8.290 nan 0.000 0.517 97 S N -0.503 115.162 115.700 -0.057 0.000 2.585 97 S HA 0.568 5.038 4.470 0.000 0.000 0.273 97 S C 0.206 174.542 174.600 -0.441 0.000 1.339 97 S CA 0.061 58.134 58.200 -0.213 0.000 1.028 97 S CB 2.292 65.371 63.200 -0.202 0.000 0.906 97 S HN 0.893 nan 8.310 nan 0.000 0.528 98 V N 2.668 122.274 119.914 -0.514 0.000 2.577 98 V HA 0.399 4.519 4.120 0.000 0.000 0.303 98 V C -1.526 174.269 176.094 -0.498 0.000 1.042 98 V CA -0.766 61.211 62.300 -0.538 0.000 0.872 98 V CB 1.006 32.632 31.823 -0.329 0.000 0.998 98 V HN 0.784 nan 8.190 nan 0.000 0.423 99 Y N 2.005 122.349 120.300 0.075 0.000 2.387 99 Y HA 0.743 5.293 4.550 0.000 0.000 0.336 99 Y C 0.305 176.395 175.900 0.316 0.000 1.067 99 Y CA -1.123 57.086 58.100 0.180 0.000 1.114 99 Y CB 1.441 40.002 38.460 0.169 0.000 1.208 99 Y HN 0.582 nan 8.280 nan 0.000 0.458 100 E N 1.408 121.864 120.200 0.427 0.000 2.340 100 E HA 0.335 4.685 4.350 0.000 0.000 0.273 100 E C -1.767 175.096 176.600 0.439 0.000 0.891 100 E CA -0.962 55.670 56.400 0.387 0.000 0.757 100 E CB 2.697 32.510 29.700 0.188 0.000 1.231 100 E HN 0.575 nan 8.360 nan 0.000 0.439 101 D N 1.640 122.354 120.400 0.523 0.000 2.819 101 D HA 0.398 5.038 4.640 0.000 0.000 0.232 101 D C -1.559 175.030 176.300 0.482 0.000 1.160 101 D CA -0.520 53.763 54.000 0.471 0.000 0.858 101 D CB 2.257 43.375 40.800 0.529 0.000 1.610 101 D HN 0.162 nan 8.370 nan 0.000 0.481 102 V N 3.175 123.299 119.914 0.351 0.000 2.540 102 V HA 0.440 4.560 4.120 0.000 0.000 0.302 102 V C -0.294 175.989 176.094 0.315 0.000 1.035 102 V CA -0.740 61.743 62.300 0.305 0.000 0.873 102 V CB 1.948 33.877 31.823 0.176 0.000 0.992 102 V HN 0.495 nan 8.190 nan 0.000 0.428 103 K N 6.329 126.960 120.400 0.386 0.000 2.545 103 K HA 0.594 4.914 4.320 0.000 0.000 0.252 103 K C -2.909 173.877 176.600 0.309 0.000 0.948 103 K CA -1.800 54.700 56.287 0.355 0.000 0.827 103 K CB 2.332 35.106 32.500 0.457 0.000 1.128 103 K HN 0.346 nan 8.250 nan 0.000 0.429 104 P HA 0.131 nan 4.420 nan 0.000 0.271 104 P C -0.967 176.438 177.300 0.175 0.000 1.218 104 P CA -0.251 62.935 63.100 0.144 0.000 0.780 104 P CB 0.638 32.398 31.700 0.098 0.000 0.901 105 I N 0.890 121.531 120.570 0.118 0.000 2.569 105 I HA 0.633 4.803 4.170 0.000 0.000 0.290 105 I C -0.997 175.153 176.117 0.056 0.000 1.088 105 I CA -0.938 60.437 61.300 0.124 0.000 1.047 105 I CB 1.709 39.820 38.000 0.184 0.000 1.237 105 I HN 0.333 nan 8.210 nan 0.000 0.421 106 A N 6.466 129.321 122.820 0.060 0.000 2.306 106 A HA 0.751 5.071 4.320 0.000 0.000 0.330 106 A C -1.130 176.473 177.584 0.033 0.000 1.146 106 A CA -0.495 51.563 52.037 0.036 0.000 0.827 106 A CB 1.497 20.518 19.000 0.036 0.000 1.178 106 A HN 0.472 nan 8.150 nan 0.000 0.490 107 V N 2.233 122.158 119.914 0.019 0.000 2.370 107 V HA 0.569 4.689 4.120 0.000 0.000 0.283 107 V C 0.835 176.939 176.094 0.017 0.000 1.023 107 V CA 0.687 62.998 62.300 0.017 0.000 0.857 107 V CB 0.026 31.853 31.823 0.006 0.000 0.985 107 V HN 2.194 nan 8.190 nan 0.000 0.443 108 A N 0.000 122.833 122.820 0.021 0.000 2.254 108 A HA 0.000 4.320 4.320 0.000 0.000 0.244 108 A CA 0.000 52.048 52.037 0.018 0.000 0.836 108 A CB 0.000 19.009 19.000 0.014 0.000 0.831 108 A HN 0.000 nan 8.150 nan 0.000 0.486