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 2qba_1_V DATA FIRST_RESID 1 DATA SEQUENCE MFTINAEVRK EQGKGASRRL RAANKFPAII YGGKEAPLAI ELDHDKVMNM DATA SEQUENCE QAKAEFYSEV LTIVVDGKEI KVKAQDVQRH PYKPKLQHID FVRA 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 0.000 176.216 176.300 -0.140 0.000 1.140 1 M CA 0.000 55.141 55.300 -0.266 0.000 0.988 1 M CB 0.000 32.331 32.600 -0.448 0.000 1.302 2 F N 0.526 120.471 119.950 -0.008 0.000 2.576 2 F HA -0.105 4.422 4.527 -0.000 0.000 0.316 2 F C 0.317 176.100 175.800 -0.029 0.000 1.063 2 F CA 1.222 59.227 58.000 0.008 0.000 1.093 2 F CB -2.341 36.661 39.000 0.004 0.000 1.399 2 F HN 0.645 nan 8.300 nan 0.000 0.819 3 T N 0.033 114.663 114.554 0.127 0.000 2.727 3 T HA 0.639 4.989 4.350 -0.000 0.000 0.295 3 T C 0.317 175.052 174.700 0.058 0.000 0.915 3 T CA -0.589 61.542 62.100 0.051 0.000 1.066 3 T CB 0.836 69.717 68.868 0.022 0.000 0.891 3 T HN 0.386 nan 8.240 nan 0.000 0.516 4 I N 5.196 125.770 120.570 0.007 0.000 2.313 4 I HA 0.203 4.373 4.170 -0.000 0.000 0.286 4 I C 0.369 176.472 176.117 -0.022 0.000 1.091 4 I CA -0.981 60.317 61.300 -0.002 0.000 1.216 4 I CB 0.137 38.086 38.000 -0.085 0.000 1.434 4 I HN 0.703 nan 8.210 nan 0.000 0.487 5 N N 6.153 124.855 118.700 0.004 0.000 2.525 5 N HA 0.682 5.422 4.740 -0.000 0.000 0.271 5 N C -0.413 175.094 175.510 -0.005 0.000 1.194 5 N CA -0.328 52.721 53.050 -0.003 0.000 0.964 5 N CB 2.364 40.855 38.487 0.007 0.000 1.126 5 N HN 0.600 nan 8.380 nan 0.000 0.452 6 A N 0.427 123.240 122.820 -0.012 0.000 5.650 6 A HA 0.658 4.978 4.320 -0.000 0.000 0.194 6 A C -1.597 175.979 177.584 -0.013 0.000 0.895 6 A CA -0.506 51.520 52.037 -0.018 0.000 0.804 6 A CB 0.657 19.641 19.000 -0.027 0.000 2.103 6 A HN 0.907 nan 8.150 nan 0.000 1.022 7 E N -0.971 119.220 120.200 -0.014 0.000 2.411 7 E HA 0.454 4.804 4.350 -0.000 0.000 0.279 7 E C -1.466 175.133 176.600 -0.002 0.000 1.132 7 E CA -0.914 55.482 56.400 -0.006 0.000 0.876 7 E CB 0.877 30.575 29.700 -0.004 0.000 1.335 7 E HN 0.653 nan 8.360 nan 0.000 0.436 8 V N 1.517 121.433 119.914 0.004 0.000 2.740 8 V HA 0.143 4.263 4.120 -0.000 0.000 0.303 8 V C 0.755 176.855 176.094 0.009 0.000 1.054 8 V CA -0.243 62.062 62.300 0.010 0.000 1.106 8 V CB 0.443 32.272 31.823 0.011 0.000 0.957 8 V HN 0.476 nan 8.190 nan 0.000 0.486 9 R N 3.338 123.847 120.500 0.014 0.000 2.401 9 R HA 0.080 4.420 4.340 -0.000 0.000 0.299 9 R C 1.320 177.628 176.300 0.013 0.000 1.064 9 R CA 0.024 56.133 56.100 0.015 0.000 1.000 9 R CB 0.392 30.705 30.300 0.023 0.000 0.973 9 R HN 0.718 nan 8.270 nan 0.000 0.438 10 K N 2.378 122.785 120.400 0.011 0.000 2.062 10 K HA -0.110 4.210 4.320 -0.000 0.000 0.205 10 K C -0.149 176.457 176.600 0.010 0.000 1.051 10 K CA 1.358 57.651 56.287 0.010 0.000 0.941 10 K CB 0.450 32.956 32.500 0.009 0.000 0.719 10 K HN 0.604 nan 8.250 nan 0.000 0.440 11 E N -1.185 119.021 120.200 0.011 0.000 2.442 11 E HA 0.167 4.517 4.350 -0.000 0.000 0.261 11 E C -1.234 175.373 176.600 0.012 0.000 0.935 11 E CA -0.949 55.457 56.400 0.010 0.000 0.856 11 E CB 1.536 31.242 29.700 0.009 0.000 1.571 11 E HN 0.165 nan 8.360 nan 0.000 0.431 12 Q N -0.781 119.024 119.800 0.008 0.000 2.707 12 Q HA 0.672 5.012 4.340 -0.000 0.000 0.307 12 Q C -0.487 175.513 176.000 -0.001 0.000 0.934 12 Q CA -0.370 55.436 55.803 0.006 0.000 0.753 12 Q CB 1.414 30.154 28.738 0.004 0.000 1.478 12 Q HN 0.812 nan 8.270 nan 0.000 0.458 13 G N 0.336 109.131 108.800 -0.008 0.000 2.662 13 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.686 13 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.686 13 G C -0.035 174.859 174.900 -0.010 0.000 1.271 13 G CA -0.097 44.995 45.100 -0.012 0.000 0.816 13 G HN 0.894 nan 8.290 nan 0.000 0.608 14 K N 0.023 120.415 120.400 -0.014 0.000 2.089 14 K HA -0.148 4.172 4.320 -0.000 0.000 0.210 14 K C 2.651 179.251 176.600 -0.001 0.000 1.048 14 K CA 2.971 59.252 56.287 -0.010 0.000 0.926 14 K CB -0.809 31.685 32.500 -0.011 0.000 0.714 14 K HN 0.989 nan 8.250 nan 0.000 0.448 15 G N 0.330 109.130 108.800 -0.000 0.000 2.701 15 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.215 15 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.215 15 G C 1.550 176.455 174.900 0.008 0.000 1.297 15 G CA 1.443 46.545 45.100 0.004 0.000 0.807 15 G HN 0.492 nan 8.290 nan 0.000 0.608 16 A N 0.441 123.266 122.820 0.008 0.000 1.869 16 A HA -0.148 4.172 4.320 -0.000 0.000 0.218 16 A C 2.720 180.316 177.584 0.020 0.000 1.203 16 A CA 3.000 55.045 52.037 0.013 0.000 0.638 16 A CB -1.126 17.881 19.000 0.012 0.000 0.831 16 A HN 0.415 nan 8.150 nan 0.000 0.450 17 S N -0.782 114.931 115.700 0.021 0.000 2.368 17 S HA -0.265 4.205 4.470 -0.000 0.000 0.226 17 S C 2.085 176.708 174.600 0.040 0.000 1.044 17 S CA 1.956 60.177 58.200 0.035 0.000 1.062 17 S CB -0.393 62.823 63.200 0.026 0.000 0.931 17 S HN 0.583 nan 8.310 nan 0.000 0.440 18 R N 1.073 121.589 120.500 0.026 0.000 2.120 18 R HA 0.073 4.413 4.340 -0.000 0.000 0.234 18 R C 2.413 178.727 176.300 0.024 0.000 1.123 18 R CA 1.191 57.306 56.100 0.024 0.000 0.975 18 R CB -0.149 30.160 30.300 0.015 0.000 0.866 18 R HN 0.332 nan 8.270 nan 0.000 0.446 19 R N -0.279 120.234 120.500 0.022 0.000 2.092 19 R HA -0.053 4.287 4.340 -0.000 0.000 0.231 19 R C 2.180 178.495 176.300 0.025 0.000 1.119 19 R CA 1.408 57.519 56.100 0.019 0.000 0.970 19 R CB -0.354 29.956 30.300 0.016 0.000 0.864 19 R HN 0.242 nan 8.270 nan 0.000 0.440 20 L N 0.232 121.477 121.223 0.036 0.000 2.017 20 L HA -0.173 4.167 4.340 -0.000 0.000 0.208 20 L C 2.468 179.374 176.870 0.059 0.000 1.073 20 L CA 1.455 56.324 54.840 0.048 0.000 0.745 20 L CB -0.576 41.518 42.059 0.057 0.000 0.894 20 L HN 0.149 nan 8.230 nan 0.000 0.432 21 R N 0.382 120.919 120.500 0.063 0.000 2.159 21 R HA -0.138 4.202 4.340 -0.000 0.000 0.237 21 R C 2.365 178.660 176.300 -0.009 0.000 1.131 21 R CA 1.191 57.316 56.100 0.040 0.000 0.982 21 R CB -0.514 29.802 30.300 0.027 0.000 0.868 21 R HN 0.387 nan 8.270 nan 0.000 0.453 22 A N 1.067 123.888 122.820 0.002 0.000 2.070 22 A HA -0.004 4.316 4.320 -0.000 0.000 0.220 22 A C 1.798 179.379 177.584 -0.004 0.000 1.159 22 A CA 1.524 53.556 52.037 -0.009 0.000 0.656 22 A CB -0.058 18.943 19.000 0.001 0.000 0.800 22 A HN 0.332 nan 8.150 nan 0.000 0.453 23 A N -1.227 121.601 122.820 0.014 0.000 2.713 23 A HA 0.481 4.801 4.320 -0.000 0.000 0.296 23 A C 0.678 178.290 177.584 0.046 0.000 1.255 23 A CA 0.386 52.438 52.037 0.024 0.000 0.955 23 A CB -0.436 18.581 19.000 0.028 0.000 1.149 23 A HN 0.474 nan 8.150 nan 0.000 0.538 24 N N -0.115 118.605 118.700 0.033 0.000 1.961 24 N HA -0.250 4.490 4.740 -0.000 0.000 0.215 24 N C -0.026 175.622 175.510 0.229 0.000 0.579 24 N CA 2.275 55.374 53.050 0.082 0.000 4.210 24 N CB -1.408 37.153 38.487 0.124 0.000 0.734 24 N HN 0.636 nan 8.380 nan 0.000 0.239 25 K N 1.908 122.418 120.400 0.184 0.000 2.366 25 K HA 0.009 4.329 4.320 -0.000 0.000 0.272 25 K C -0.366 176.352 176.600 0.197 0.000 1.151 25 K CA 0.537 56.922 56.287 0.162 0.000 1.173 25 K CB -0.986 31.552 32.500 0.063 0.000 0.853 25 K HN 0.416 nan 8.250 nan 0.000 0.473 26 F N 3.020 123.034 119.950 0.106 0.000 2.421 26 F HA 0.518 5.045 4.527 -0.000 0.000 0.337 26 F C -2.162 173.698 175.800 0.100 0.000 1.105 26 F CA -3.340 54.722 58.000 0.104 0.000 1.049 26 F CB 0.609 39.704 39.000 0.158 0.000 1.139 26 F HN 0.317 nan 8.300 nan 0.000 0.479 27 P HA 0.479 nan 4.420 nan 0.000 0.274 27 P C -0.833 176.532 177.300 0.109 0.000 1.260 27 P CA 0.056 63.193 63.100 0.060 0.000 0.793 27 P CB 1.542 33.317 31.700 0.124 0.000 1.048 28 A N -0.466 122.425 122.820 0.118 0.000 2.428 28 A HA 0.675 4.995 4.320 -0.000 0.000 0.304 28 A C -1.604 176.050 177.584 0.117 0.000 1.085 28 A CA -0.372 51.669 52.037 0.006 0.000 0.605 28 A CB 0.115 18.952 19.000 -0.272 0.000 1.393 28 A HN 0.477 nan 8.150 nan 0.000 0.541 29 I N -2.508 118.110 120.570 0.079 0.000 3.093 29 I HA 0.814 4.984 4.170 -0.000 0.000 0.308 29 I C -1.005 175.247 176.117 0.226 0.000 1.303 29 I CA -0.808 60.610 61.300 0.197 0.000 0.975 29 I CB 1.763 39.935 38.000 0.287 0.000 1.286 29 I HN 0.550 nan 8.210 nan 0.000 0.459 30 I N 3.270 123.989 120.570 0.249 0.000 2.500 30 I HA 0.565 4.735 4.170 -0.000 0.000 0.286 30 I C -1.455 174.795 176.117 0.222 0.000 1.063 30 I CA -0.478 60.930 61.300 0.180 0.000 1.062 30 I CB 1.635 39.707 38.000 0.120 0.000 1.223 30 I HN 0.779 nan 8.210 nan 0.000 0.435 31 Y N 2.894 123.230 120.300 0.060 0.000 2.625 31 Y HA 0.896 5.446 4.550 -0.000 0.000 0.338 31 Y C 0.012 175.933 175.900 0.034 0.000 1.123 31 Y CA -1.560 56.565 58.100 0.041 0.000 1.046 31 Y CB 2.034 40.518 38.460 0.040 0.000 1.299 31 Y HN 0.643 nan 8.280 nan 0.000 0.464 32 G N 0.215 109.099 108.800 0.139 0.000 2.459 32 G HA2 0.504 4.464 3.960 -0.000 0.000 0.273 32 G HA3 0.504 4.464 3.960 -0.000 0.000 0.273 32 G C -0.316 174.602 174.900 0.032 0.000 1.070 32 G CA -0.172 44.958 45.100 0.050 0.000 1.287 32 G HN 2.210 nan 8.290 nan 0.000 0.642 33 G N 0.262 109.095 108.800 0.054 0.000 2.530 33 G HA2 0.337 4.297 3.960 -0.000 0.000 0.081 33 G HA3 0.337 4.297 3.960 -0.000 0.000 0.081 33 G C 0.589 175.511 174.900 0.037 0.000 1.062 33 G CA 0.515 45.635 45.100 0.032 0.000 1.108 33 G HN 0.578 nan 8.290 nan 0.000 0.466 34 K N 0.839 121.256 120.400 0.028 0.000 2.262 34 K HA 0.193 4.513 4.320 -0.000 0.000 0.200 34 K C 0.875 177.493 176.600 0.030 0.000 1.058 34 K CA 0.656 56.959 56.287 0.026 0.000 0.974 34 K CB 0.208 32.718 32.500 0.017 0.000 0.910 34 K HN 0.674 nan 8.250 nan 0.000 0.484 35 E N 1.752 121.970 120.200 0.031 0.000 2.404 35 E HA 0.315 4.665 4.350 -0.000 0.000 0.261 35 E C -0.522 176.109 176.600 0.051 0.000 1.074 35 E CA -0.547 55.873 56.400 0.034 0.000 0.917 35 E CB 0.707 30.424 29.700 0.029 0.000 0.965 35 E HN 0.082 nan 8.360 nan 0.000 0.433 36 A N 3.269 126.116 122.820 0.046 0.000 2.332 36 A HA 0.296 4.616 4.320 -0.000 0.000 0.258 36 A C -2.068 175.562 177.584 0.078 0.000 1.087 36 A CA -1.497 50.572 52.037 0.054 0.000 0.802 36 A CB -0.334 18.687 19.000 0.035 0.000 1.042 36 A HN 0.566 nan 8.150 nan 0.000 0.489 37 P HA 0.077 nan 4.420 nan 0.000 0.250 37 P C -0.625 176.737 177.300 0.102 0.000 1.161 37 P CA 0.148 63.328 63.100 0.134 0.000 0.863 37 P CB -0.129 31.619 31.700 0.080 0.000 0.827 38 L N 4.077 125.364 121.223 0.108 0.000 2.418 38 L HA 0.356 4.696 4.340 -0.000 0.000 0.274 38 L C 0.159 177.081 176.870 0.087 0.000 1.135 38 L CA -0.236 54.651 54.840 0.079 0.000 0.870 38 L CB -0.143 41.954 42.059 0.064 0.000 1.154 38 L HN 0.324 nan 8.230 nan 0.000 0.462 39 A N 7.804 130.664 122.820 0.066 0.000 2.343 39 A HA 0.536 4.856 4.320 -0.000 0.000 0.305 39 A C -0.026 177.586 177.584 0.048 0.000 1.308 39 A CA -0.576 51.499 52.037 0.064 0.000 0.949 39 A CB -0.578 18.451 19.000 0.048 0.000 1.148 39 A HN 0.725 nan 8.150 nan 0.000 0.545 40 I N -0.200 120.400 120.570 0.050 0.000 3.100 40 I HA 0.753 4.923 4.170 -0.000 0.000 0.312 40 I C -0.301 175.806 176.117 -0.017 0.000 1.063 40 I CA -1.140 60.173 61.300 0.021 0.000 1.031 40 I CB 1.684 39.705 38.000 0.035 0.000 1.243 40 I HN 0.738 nan 8.210 nan 0.000 0.483 41 E N 3.267 123.435 120.200 -0.053 0.000 3.284 41 E HA 0.395 4.745 4.350 -0.000 0.000 0.277 41 E C -0.781 175.722 176.600 -0.162 0.000 1.218 41 E CA -0.647 55.688 56.400 -0.108 0.000 0.925 41 E CB 0.104 29.777 29.700 -0.045 0.000 1.409 41 E HN 0.645 nan 8.360 nan 0.000 0.388 42 L N -1.131 119.926 121.223 -0.278 0.000 2.473 42 L HA 0.361 4.701 4.340 -0.000 0.000 0.268 42 L C 0.646 177.358 176.870 -0.264 0.000 1.215 42 L CA -0.624 54.068 54.840 -0.247 0.000 0.823 42 L CB 0.377 42.306 42.059 -0.217 0.000 1.099 42 L HN 0.293 nan 8.230 nan 0.000 0.483 43 D N -0.867 119.513 120.400 -0.033 0.000 2.339 43 D HA -0.017 4.623 4.640 -0.000 0.000 0.245 43 D C 0.342 176.874 176.300 0.386 0.000 1.115 43 D CA -0.040 54.037 54.000 0.130 0.000 0.917 43 D CB 1.226 42.090 40.800 0.106 0.000 1.192 43 D HN 0.781 nan 8.370 nan 0.000 0.428 44 H N 2.112 121.414 119.070 0.387 0.000 2.273 44 H HA -0.045 4.511 4.556 -0.000 0.000 0.311 44 H C 1.136 176.549 175.328 0.142 0.000 1.057 44 H CA 1.652 57.921 56.048 0.369 0.000 1.360 44 H CB 0.092 29.952 29.762 0.163 0.000 1.414 44 H HN 0.453 nan 8.280 nan 0.000 0.516 45 D N 0.452 120.969 120.400 0.195 0.000 2.248 45 D HA -0.212 4.428 4.640 -0.000 0.000 0.191 45 D C 1.829 178.136 176.300 0.013 0.000 1.013 45 D CA 1.634 55.682 54.000 0.080 0.000 0.883 45 D CB 0.002 40.854 40.800 0.087 0.000 0.915 45 D HN 0.262 nan 8.370 nan 0.000 0.448 46 K N 0.326 120.752 120.400 0.043 0.000 1.992 46 K HA -0.010 4.310 4.320 -0.000 0.000 0.210 46 K C 2.302 178.892 176.600 -0.018 0.000 1.036 46 K CA 0.227 56.531 56.287 0.027 0.000 0.946 46 K CB -0.903 31.631 32.500 0.058 0.000 0.742 46 K HN -0.065 nan 8.250 nan 0.000 0.442 47 V N 1.457 121.386 119.914 0.025 0.000 2.453 47 V HA -0.286 3.834 4.120 -0.000 0.000 0.252 47 V C 2.268 178.208 176.094 -0.257 0.000 1.068 47 V CA 1.932 64.212 62.300 -0.033 0.000 1.070 47 V CB -0.553 31.423 31.823 0.255 0.000 0.664 47 V HN 0.354 nan 8.190 nan 0.000 0.461 48 M N 1.040 120.442 119.600 -0.330 0.000 2.267 48 M HA -0.148 4.332 4.480 -0.000 0.000 0.263 48 M C 1.676 177.814 176.300 -0.270 0.000 1.063 48 M CA 1.769 56.805 55.300 -0.440 0.000 1.090 48 M CB -0.703 31.585 32.600 -0.521 0.000 1.392 48 M HN 0.411 nan 8.290 nan 0.000 0.422 49 N N -0.806 117.781 118.700 -0.189 0.000 2.387 49 N HA 0.050 4.790 4.740 -0.000 0.000 0.176 49 N C 1.675 177.103 175.510 -0.137 0.000 1.022 49 N CA 1.384 54.363 53.050 -0.118 0.000 0.883 49 N CB -0.382 38.075 38.487 -0.049 0.000 1.019 49 N HN 0.453 nan 8.380 nan 0.000 0.435 50 M N 1.175 120.660 119.600 -0.192 0.000 2.149 50 M HA -0.217 4.263 4.480 -0.000 0.000 0.261 50 M C 2.010 177.987 176.300 -0.538 0.000 1.064 50 M CA 1.605 56.770 55.300 -0.224 0.000 1.102 50 M CB -0.425 32.062 32.600 -0.188 0.000 1.369 50 M HN 0.128 nan 8.290 nan 0.000 0.408 51 Q N 0.582 119.882 119.800 -0.834 0.000 2.297 51 Q HA 0.044 4.384 4.340 -0.000 0.000 0.204 51 Q C 1.823 177.803 176.000 -0.035 0.000 0.962 51 Q CA 1.559 56.937 55.803 -0.709 0.000 0.879 51 Q CB -0.835 27.551 28.738 -0.586 0.000 0.947 51 Q HN 0.415 nan 8.270 nan 0.000 0.462 52 A N 0.998 123.768 122.820 -0.083 0.000 1.908 52 A HA -0.119 4.201 4.320 -0.000 0.000 0.218 52 A C 1.334 178.960 177.584 0.069 0.000 1.181 52 A CA 1.118 53.154 52.037 -0.001 0.000 0.627 52 A CB -0.350 18.638 19.000 -0.019 0.000 0.818 52 A HN 0.134 nan 8.150 nan 0.000 0.445 53 K N 0.829 121.293 120.400 0.107 0.000 2.349 53 K HA 0.426 4.746 4.320 -0.000 0.000 0.289 53 K C 1.151 177.899 176.600 0.247 0.000 1.064 53 K CA 0.426 56.820 56.287 0.179 0.000 0.947 53 K CB 0.840 33.500 32.500 0.267 0.000 1.007 53 K HN 0.202 nan 8.250 nan 0.000 0.478 54 A N 4.620 127.562 122.820 0.204 0.000 2.054 54 A HA -0.218 4.102 4.320 -0.000 0.000 0.223 54 A C 1.678 179.443 177.584 0.302 0.000 1.169 54 A CA 1.918 54.089 52.037 0.225 0.000 0.655 54 A CB -0.280 18.791 19.000 0.118 0.000 0.812 54 A HN 0.839 nan 8.150 nan 0.000 0.462 55 E N -1.390 118.991 120.200 0.301 0.000 2.267 55 E HA -0.150 4.200 4.350 -0.000 0.000 0.197 55 E C 1.374 178.111 176.600 0.228 0.000 0.998 55 E CA 0.831 57.443 56.400 0.352 0.000 0.830 55 E CB -0.443 29.580 29.700 0.538 0.000 0.751 55 E HN 0.728 nan 8.360 nan 0.000 0.491 56 F N -0.770 119.065 119.950 -0.193 0.000 2.451 56 F HA -0.140 4.387 4.527 -0.000 0.000 0.299 56 F C 0.501 176.019 175.800 -0.470 0.000 1.101 56 F CA 0.938 58.521 58.000 -0.695 0.000 1.436 56 F CB 0.188 38.762 39.000 -0.711 0.000 1.074 56 F HN 0.034 nan 8.300 nan 0.000 0.553 57 Y N -1.159 119.127 120.300 -0.024 0.000 2.720 57 Y HA 0.310 4.860 4.550 -0.000 0.000 0.277 57 Y C 1.245 177.130 175.900 -0.025 0.000 1.144 57 Y CA -0.203 57.880 58.100 -0.028 0.000 1.221 57 Y CB 0.030 38.527 38.460 0.062 0.000 1.163 57 Y HN -0.047 nan 8.280 nan 0.000 0.537 58 S N -1.870 113.876 115.700 0.077 0.000 2.761 58 S HA 0.025 4.495 4.470 -0.000 0.000 0.273 58 S C 0.248 174.871 174.600 0.038 0.000 1.073 58 S CA -0.329 57.913 58.200 0.071 0.000 1.048 58 S CB 1.031 64.294 63.200 0.104 0.000 0.955 58 S HN 0.283 nan 8.310 nan 0.000 0.500 59 E N 1.957 122.189 120.200 0.052 0.000 2.250 59 E HA 0.337 4.687 4.350 -0.000 0.000 0.265 59 E C -0.753 175.833 176.600 -0.023 0.000 1.033 59 E CA -0.298 56.140 56.400 0.063 0.000 0.888 59 E CB 1.547 31.367 29.700 0.201 0.000 1.151 59 E HN -0.009 nan 8.360 nan 0.000 0.412 60 V N 5.332 125.231 119.914 -0.026 0.000 2.242 60 V HA 0.059 4.179 4.120 -0.000 0.000 0.242 60 V C 0.566 176.603 176.094 -0.095 0.000 1.240 60 V CA -0.059 62.192 62.300 -0.081 0.000 1.211 60 V CB -1.192 30.592 31.823 -0.065 0.000 1.338 60 V HN 0.477 nan 8.190 nan 0.000 0.499 61 L N 3.599 124.707 121.223 -0.191 0.000 2.640 61 L HA 0.020 4.360 4.340 -0.000 0.000 0.300 61 L C 1.012 177.769 176.870 -0.188 0.000 1.259 61 L CA 0.651 55.361 54.840 -0.217 0.000 0.879 61 L CB -0.224 41.489 42.059 -0.577 0.000 1.125 61 L HN 0.697 nan 8.230 nan 0.000 0.507 62 T N 0.460 114.954 114.554 -0.101 0.000 3.042 62 T HA 0.588 4.938 4.350 -0.000 0.000 0.356 62 T C -0.339 174.284 174.700 -0.127 0.000 1.233 62 T CA -0.748 61.289 62.100 -0.105 0.000 1.038 62 T CB -0.116 68.722 68.868 -0.051 0.000 1.089 62 T HN 0.239 nan 8.240 nan 0.000 0.531 63 I N 3.305 123.750 120.570 -0.208 0.000 2.416 63 I HA 0.297 4.467 4.170 -0.000 0.000 0.288 63 I C 0.034 176.084 176.117 -0.111 0.000 1.051 63 I CA -0.450 60.730 61.300 -0.200 0.000 1.375 63 I CB 1.268 39.078 38.000 -0.318 0.000 1.407 63 I HN 0.390 nan 8.210 nan 0.000 0.516 64 V N 7.613 127.485 119.914 -0.071 0.000 2.334 64 V HA 0.611 4.731 4.120 -0.000 0.000 0.281 64 V C -0.141 175.933 176.094 -0.032 0.000 1.016 64 V CA -0.603 61.670 62.300 -0.044 0.000 0.832 64 V CB 1.352 33.157 31.823 -0.030 0.000 0.999 64 V HN 0.560 nan 8.190 nan 0.000 0.439 65 V N 0.966 120.863 119.914 -0.028 0.000 3.007 65 V HA 0.708 4.828 4.120 -0.000 0.000 0.311 65 V C 0.553 176.640 176.094 -0.012 0.000 1.120 65 V CA -0.175 62.115 62.300 -0.017 0.000 0.980 65 V CB 1.870 33.684 31.823 -0.014 0.000 1.033 65 V HN 0.837 nan 8.190 nan 0.000 0.429 66 D N 1.365 121.761 120.400 -0.007 0.000 2.758 66 D HA -0.252 4.388 4.640 -0.000 0.000 0.191 66 D C 1.204 177.501 176.300 -0.005 0.000 1.036 66 D CA 2.815 56.813 54.000 -0.004 0.000 1.030 66 D CB -1.165 39.633 40.800 -0.003 0.000 1.109 66 D HN 2.467 nan 8.370 nan 0.000 0.430 67 G N 0.545 109.340 108.800 -0.008 0.000 2.316 67 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.203 67 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.203 67 G C 0.564 175.457 174.900 -0.011 0.000 0.999 67 G CA 0.961 46.056 45.100 -0.008 0.000 0.649 67 G HN 0.803 nan 8.290 nan 0.000 0.489 68 K N 0.613 121.005 120.400 -0.013 0.000 2.959 68 K HA 0.682 5.002 4.320 -0.000 0.000 0.336 68 K C 0.243 176.829 176.600 -0.023 0.000 0.984 68 K CA 0.448 56.725 56.287 -0.016 0.000 1.325 68 K CB 0.333 32.825 32.500 -0.014 0.000 1.390 68 K HN 0.521 nan 8.250 nan 0.000 0.615 69 E N -0.327 119.857 120.200 -0.027 0.000 2.416 69 E HA 0.194 4.544 4.350 -0.000 0.000 0.280 69 E C -0.122 176.451 176.600 -0.044 0.000 1.055 69 E CA -0.720 55.657 56.400 -0.039 0.000 0.825 69 E CB 1.109 30.787 29.700 -0.037 0.000 1.312 69 E HN 0.601 nan 8.360 nan 0.000 0.452 70 I N -1.543 118.989 120.570 -0.063 0.000 4.147 70 I HA 0.311 4.481 4.170 -0.000 0.000 0.278 70 I C -0.260 175.806 176.117 -0.086 0.000 1.133 70 I CA -0.043 61.217 61.300 -0.068 0.000 1.317 70 I CB -0.967 36.989 38.000 -0.074 0.000 1.688 70 I HN 0.637 nan 8.210 nan 0.000 0.432 71 K N 2.813 123.142 120.400 -0.119 0.000 6.536 71 K HA -0.040 4.280 4.320 -0.000 0.000 0.703 71 K C -0.503 176.012 176.600 -0.142 0.000 1.892 71 K CA 0.672 56.880 56.287 -0.131 0.000 1.651 71 K CB -0.818 31.629 32.500 -0.088 0.000 1.852 71 K HN 0.531 nan 8.250 nan 0.000 0.324 72 V N -1.269 118.522 119.914 -0.205 0.000 3.156 72 V HA 0.628 4.748 4.120 -0.000 0.000 0.310 72 V C -0.190 175.776 176.094 -0.214 0.000 1.234 72 V CA -1.170 61.021 62.300 -0.182 0.000 1.065 72 V CB 2.110 33.835 31.823 -0.163 0.000 1.088 72 V HN 0.455 nan 8.190 nan 0.000 0.451 73 K N 0.449 120.758 120.400 -0.152 0.000 2.132 73 K HA 0.801 5.121 4.320 -0.000 0.000 0.241 73 K C -0.395 176.161 176.600 -0.074 0.000 1.000 73 K CA -0.260 55.938 56.287 -0.149 0.000 0.911 73 K CB 1.882 34.323 32.500 -0.099 0.000 1.093 73 K HN 1.064 nan 8.250 nan 0.000 0.460 74 A N 2.362 125.112 122.820 -0.117 0.000 2.621 74 A HA 0.076 4.396 4.320 -0.000 0.000 0.329 74 A C 0.826 178.410 177.584 -0.001 0.000 1.458 74 A CA -0.398 51.622 52.037 -0.029 0.000 1.052 74 A CB 0.464 19.292 19.000 -0.286 0.000 1.142 74 A HN 0.626 nan 8.150 nan 0.000 0.523 75 Q N 0.764 120.559 119.800 -0.009 0.000 1.856 75 Q HA -0.110 4.230 4.340 -0.000 0.000 0.233 75 Q C 0.218 176.252 176.000 0.058 0.000 0.995 75 Q CA 1.603 57.410 55.803 0.007 0.000 0.877 75 Q CB 0.005 28.729 28.738 -0.024 0.000 0.937 75 Q HN 0.824 nan 8.270 nan 0.000 0.423 76 D N -1.615 118.814 120.400 0.048 0.000 2.654 76 D HA 0.526 5.166 4.640 -0.000 0.000 0.255 76 D C -1.363 174.972 176.300 0.058 0.000 1.101 76 D CA -0.700 53.348 54.000 0.080 0.000 1.116 76 D CB 1.940 42.795 40.800 0.091 0.000 1.348 76 D HN -0.004 nan 8.370 nan 0.000 0.609 77 V N 0.271 120.237 119.914 0.085 0.000 3.048 77 V HA 0.386 4.506 4.120 -0.000 0.000 0.303 77 V C -1.889 174.251 176.094 0.078 0.000 1.214 77 V CA -0.432 61.911 62.300 0.072 0.000 0.984 77 V CB 2.083 33.993 31.823 0.145 0.000 1.054 77 V HN 0.503 nan 8.190 nan 0.000 0.430 78 Q N 5.819 125.667 119.800 0.080 0.000 2.607 78 Q HA 0.439 4.779 4.340 -0.000 0.000 0.247 78 Q C -0.299 175.726 176.000 0.041 0.000 1.033 78 Q CA -0.571 55.281 55.803 0.080 0.000 0.769 78 Q CB 1.507 30.329 28.738 0.140 0.000 1.169 78 Q HN 0.787 nan 8.270 nan 0.000 0.508 79 R N -0.252 120.258 120.500 0.017 0.000 2.574 79 R HA 0.353 4.693 4.340 -0.000 0.000 0.266 79 R C -0.028 176.276 176.300 0.007 0.000 1.157 79 R CA -0.747 55.356 56.100 0.005 0.000 1.187 79 R CB 0.435 30.736 30.300 0.002 0.000 1.179 79 R HN 0.383 nan 8.270 nan 0.000 0.600 80 H N 0.088 119.108 119.070 -0.082 0.000 2.629 80 H HA 0.104 4.660 4.556 -0.000 0.000 0.357 80 H C -1.631 173.635 175.328 -0.104 0.000 1.121 80 H CA -1.260 54.711 56.048 -0.128 0.000 1.406 80 H CB 1.206 30.838 29.762 -0.217 0.000 1.456 80 H HN 0.342 nan 8.280 nan 0.000 0.579 81 P HA -0.173 nan 4.420 nan 0.000 0.216 81 P C -0.425 176.992 177.300 0.195 0.000 1.150 81 P CA 1.843 64.892 63.100 -0.085 0.000 0.843 81 P CB 0.096 31.735 31.700 -0.102 0.000 0.787 82 Y N -5.514 114.951 120.300 0.275 0.000 2.795 82 Y HA 0.460 5.010 4.550 -0.000 0.000 0.274 82 Y C -0.067 175.922 175.900 0.148 0.000 1.035 82 Y CA -0.806 57.403 58.100 0.182 0.000 1.252 82 Y CB -0.074 38.456 38.460 0.118 0.000 1.399 82 Y HN -0.352 nan 8.280 nan 0.000 0.579 83 K N 2.820 123.149 120.400 -0.117 0.000 2.206 83 K HA 0.407 4.727 4.320 -0.000 0.000 0.264 83 K C -2.856 173.660 176.600 -0.140 0.000 0.967 83 K CA -2.089 54.004 56.287 -0.324 0.000 0.844 83 K CB 1.403 33.341 32.500 -0.936 0.000 1.099 83 K HN -0.175 nan 8.250 nan 0.000 0.441 84 P HA -0.093 nan 4.420 nan 0.000 0.248 84 P C -1.358 175.925 177.300 -0.028 0.000 1.550 84 P CA 0.526 63.603 63.100 -0.038 0.000 1.252 84 P CB -0.240 31.443 31.700 -0.029 0.000 1.869 85 K N 0.669 121.065 120.400 -0.008 0.000 2.685 85 K HA 0.439 4.759 4.320 -0.000 0.000 0.290 85 K C -1.359 175.263 176.600 0.037 0.000 1.018 85 K CA -1.063 55.274 56.287 0.084 0.000 0.860 85 K CB 0.574 33.113 32.500 0.065 0.000 1.498 85 K HN -0.056 nan 8.250 nan 0.000 0.390 86 L N 0.136 121.392 121.223 0.055 0.000 2.440 86 L HA 0.465 4.805 4.340 -0.000 0.000 0.262 86 L C 0.693 177.491 176.870 -0.120 0.000 1.072 86 L CA -0.667 54.085 54.840 -0.146 0.000 0.798 86 L CB 0.900 42.655 42.059 -0.507 0.000 1.307 86 L HN 0.842 nan 8.230 nan 0.000 0.475 87 Q N -1.620 118.148 119.800 -0.052 0.000 2.286 87 Q HA 0.154 4.494 4.340 -0.000 0.000 0.243 87 Q C -0.829 175.391 176.000 0.366 0.000 0.752 87 Q CA -0.167 55.705 55.803 0.116 0.000 0.950 87 Q CB 1.453 30.244 28.738 0.088 0.000 1.253 87 Q HN 0.684 nan 8.270 nan 0.000 0.492 88 H N -0.019 119.176 119.070 0.209 0.000 3.159 88 H HA 0.382 4.938 4.556 -0.000 0.000 0.313 88 H C -1.930 173.460 175.328 0.104 0.000 1.071 88 H CA -0.825 55.354 56.048 0.218 0.000 1.451 88 H CB 0.567 30.396 29.762 0.111 0.000 2.075 88 H HN 0.061 nan 8.280 nan 0.000 0.443 89 I N 1.966 122.258 120.570 -0.464 0.000 2.493 89 I HA 0.426 4.596 4.170 -0.000 0.000 0.298 89 I C -0.528 175.089 176.117 -0.834 0.000 0.998 89 I CA -0.777 60.193 61.300 -0.549 0.000 1.137 89 I CB 1.724 39.422 38.000 -0.504 0.000 1.310 89 I HN 0.492 nan 8.210 nan 0.000 0.445 90 D N 5.261 125.362 120.400 -0.497 0.000 2.396 90 D HA 0.381 5.021 4.640 -0.000 0.000 0.225 90 D C -1.028 175.113 176.300 -0.264 0.000 1.121 90 D CA 0.260 54.107 54.000 -0.255 0.000 0.853 90 D CB 0.324 41.157 40.800 0.055 0.000 1.043 90 D HN 0.330 nan 8.370 nan 0.000 0.500 91 F N 1.905 121.781 119.950 -0.124 0.000 2.391 91 F HA 0.399 4.926 4.527 -0.000 0.000 0.359 91 F C 0.281 175.894 175.800 -0.312 0.000 1.122 91 F CA -0.881 57.006 58.000 -0.187 0.000 1.120 91 F CB 1.022 39.941 39.000 -0.135 0.000 1.142 91 F HN -0.031 nan 8.300 nan 0.000 0.483 92 V N 4.719 124.544 119.914 -0.149 0.000 2.628 92 V HA 0.490 4.610 4.120 -0.000 0.000 0.306 92 V C -0.137 175.853 176.094 -0.174 0.000 1.045 92 V CA -0.994 61.107 62.300 -0.332 0.000 0.905 92 V CB 2.122 33.676 31.823 -0.448 0.000 0.997 92 V HN 0.708 nan 8.190 nan 0.000 0.436 93 R N 2.603 123.014 120.500 -0.148 0.000 2.541 93 R HA 0.867 5.207 4.340 -0.000 0.000 0.254 93 R C 0.031 176.288 176.300 -0.072 0.000 1.130 93 R CA -0.317 55.728 56.100 -0.093 0.000 1.152 93 R CB 0.461 30.724 30.300 -0.062 0.000 1.222 93 R HN 0.768 nan 8.270 nan 0.000 0.579 94 A N 0.000 122.789 122.820 -0.051 0.000 2.254 94 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 94 A CA 0.000 52.016 52.037 -0.035 0.000 0.836 94 A CB 0.000 18.981 19.000 -0.032 0.000 0.831 94 A HN 0.000 nan 8.150 nan 0.000 0.486