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 2xko_1_D DATA FIRST_RESID 4 DATA SEQUENCE ENYLNHPTFG LLYQICSFGD XKELFATLYA QRLFFLVAFD ARGTRFEPIG DATA SEQUENCE RNEARMLVDN RLRQLRRDAS LQEYNQLQQV FKQTFL 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 4 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.363 176.600 -0.395 0.000 1.382 4 E CA 0.000 56.203 56.400 -0.328 0.000 0.976 4 E CB 0.000 29.652 29.700 -0.080 0.000 0.812 5 N N 0.441 118.928 118.700 -0.354 0.000 2.487 5 N HA 0.418 5.168 4.740 0.017 0.000 0.292 5 N C -1.542 173.860 175.510 -0.180 0.000 1.108 5 N CA -0.092 52.864 53.050 -0.156 0.000 0.956 5 N CB 0.759 39.232 38.487 -0.022 0.000 1.176 5 N HN 0.135 nan 8.380 nan 0.000 0.484 6 Y N 1.345 121.831 120.300 0.310 0.000 2.570 6 Y HA 0.717 5.277 4.550 0.017 0.000 0.345 6 Y C -0.868 175.242 175.900 0.349 0.000 1.014 6 Y CA -1.031 57.294 58.100 0.375 0.000 1.063 6 Y CB 1.856 40.452 38.460 0.227 0.000 1.272 6 Y HN 0.444 nan 8.280 nan 0.000 0.477 7 L N 2.104 123.605 121.223 0.463 0.000 2.549 7 L HA 0.436 4.786 4.340 0.017 0.000 0.259 7 L C -1.675 175.297 176.870 0.171 0.000 0.934 7 L CA -0.476 54.483 54.840 0.198 0.000 0.865 7 L CB 1.904 43.873 42.059 -0.151 0.000 1.352 7 L HN 0.595 nan 8.230 nan 0.000 0.410 8 N N 2.428 121.205 118.700 0.128 0.000 2.420 8 N HA 0.194 4.944 4.740 0.017 0.000 0.249 8 N C -1.051 174.464 175.510 0.009 0.000 1.033 8 N CA -0.252 52.847 53.050 0.083 0.000 0.944 8 N CB 0.382 38.905 38.487 0.060 0.000 1.113 8 N HN 0.507 nan 8.380 nan 0.000 0.502 9 H N 4.772 123.712 119.070 -0.216 0.000 2.722 9 H HA 0.181 4.746 4.556 0.015 0.000 0.328 9 H C -1.536 173.590 175.328 -0.337 0.000 1.067 9 H CA -1.499 54.209 56.048 -0.566 0.000 1.447 9 H CB 1.326 30.683 29.762 -0.677 0.000 1.469 9 H HN 0.402 nan 8.280 nan 0.000 0.544 10 P HA -0.110 nan 4.420 nan 0.000 0.218 10 P C 1.026 178.310 177.300 -0.026 0.000 1.148 10 P CA 1.380 64.443 63.100 -0.061 0.000 0.822 10 P CB 0.403 32.037 31.700 -0.111 0.000 0.784 11 T N -2.036 112.547 114.554 0.049 0.000 3.004 11 T HA 0.116 4.477 4.350 0.017 0.000 0.243 11 T C 1.162 175.564 174.700 -0.497 0.000 1.020 11 T CA 0.732 62.643 62.100 -0.315 0.000 1.145 11 T CB -0.536 67.989 68.868 -0.570 0.000 0.876 11 T HN -0.026 nan 8.240 nan 0.000 0.449 12 F N 1.455 121.169 119.950 -0.393 0.000 2.776 12 F HA 0.437 4.970 4.527 0.011 0.000 0.300 12 F C 1.805 177.517 175.800 -0.148 0.000 1.116 12 F CA 0.123 57.920 58.000 -0.337 0.000 1.375 12 F CB -0.342 38.340 39.000 -0.529 0.000 1.109 12 F HN 0.372 nan 8.300 nan 0.000 0.585 13 G N 0.800 109.619 108.800 0.032 0.000 2.584 13 G HA2 -0.277 3.693 3.960 0.017 0.000 0.229 13 G HA3 -0.277 3.693 3.960 0.017 0.000 0.229 13 G C -0.856 174.107 174.900 0.104 0.000 1.320 13 G CA -0.742 44.391 45.100 0.055 0.000 0.891 13 G HN 0.062 nan 8.290 nan 0.000 0.573 14 L N 0.680 121.979 121.223 0.126 0.000 2.455 14 L HA 0.610 4.961 4.340 0.017 0.000 0.272 14 L C 0.572 177.611 176.870 0.282 0.000 1.174 14 L CA 0.409 55.362 54.840 0.189 0.000 0.869 14 L CB 0.222 42.374 42.059 0.156 0.000 1.130 14 L HN 0.516 nan 8.230 nan 0.000 0.474 15 L N 5.282 126.719 121.223 0.357 0.000 2.319 15 L HA 0.549 4.900 4.340 0.017 0.000 0.267 15 L C -1.078 176.187 176.870 0.657 0.000 1.011 15 L CA -1.084 54.028 54.840 0.452 0.000 0.818 15 L CB 1.662 43.948 42.059 0.379 0.000 1.316 15 L HN 0.587 nan 8.230 nan 0.000 0.432 16 Y N -0.791 119.736 120.300 0.378 0.000 2.499 16 Y HA 0.491 5.053 4.550 0.019 0.000 0.347 16 Y C -0.510 175.247 175.900 -0.237 0.000 0.987 16 Y CA -1.235 56.893 58.100 0.047 0.000 1.044 16 Y CB 1.120 39.468 38.460 -0.187 0.000 1.245 16 Y HN 0.549 nan 8.280 nan 0.000 0.461 17 Q N 3.146 122.473 119.800 -0.787 0.000 2.304 17 Q HA 0.243 4.593 4.340 0.017 0.000 0.260 17 Q C -0.068 175.529 176.000 -0.672 0.000 0.965 17 Q CA -0.320 54.699 55.803 -1.307 0.000 0.898 17 Q CB 0.832 28.899 28.738 -1.118 0.000 1.196 17 Q HN 0.938 nan 8.270 nan 0.000 0.402 18 I N 2.715 122.943 120.570 -0.569 0.000 2.628 18 I HA 0.031 4.212 4.170 0.017 0.000 0.255 18 I C 1.031 177.009 176.117 -0.232 0.000 1.119 18 I CA 0.777 61.903 61.300 -0.290 0.000 1.448 18 I CB -1.017 36.908 38.000 -0.125 0.000 1.133 18 I HN 0.809 nan 8.210 nan 0.000 0.438 19 C N -2.266 116.835 119.300 -0.333 0.000 3.197 19 C HA 0.589 5.059 4.460 0.017 0.000 0.343 19 C C -0.073 174.607 174.990 -0.517 0.000 1.291 19 C CA -1.017 57.791 59.018 -0.348 0.000 1.191 19 C CB 0.813 28.377 27.740 -0.293 0.000 1.444 19 C HN 0.128 nan 8.230 nan 0.000 0.468 20 S N 0.083 115.535 115.700 -0.414 0.000 2.652 20 S HA 0.833 5.314 4.470 0.017 0.000 0.270 20 S C -0.176 174.093 174.600 -0.552 0.000 1.243 20 S CA -0.128 57.859 58.200 -0.355 0.000 0.999 20 S CB 0.775 63.909 63.200 -0.109 0.000 0.973 20 S HN 0.685 nan 8.310 nan 0.000 0.544 21 F N 0.374 120.357 119.950 0.056 0.000 2.268 21 F HA 0.529 5.067 4.527 0.018 0.000 0.262 21 F C 1.140 176.965 175.800 0.042 0.000 0.910 21 F CA 0.512 58.538 58.000 0.043 0.000 1.142 21 F CB -0.381 38.641 39.000 0.037 0.000 1.229 21 F HN 0.768 nan 8.300 nan 0.000 0.781 22 G N 0.926 109.880 108.800 0.256 0.000 3.160 22 G HA2 0.383 4.354 3.960 0.017 0.000 0.573 22 G HA3 0.383 4.354 3.960 0.017 0.000 0.573 22 G C -0.544 174.435 174.900 0.132 0.000 1.286 22 G CA -0.547 44.646 45.100 0.155 0.000 1.151 22 G HN 0.529 nan 8.290 nan 0.000 0.555 26 E N 1.052 121.375 120.200 0.205 0.000 2.367 26 E HA 0.453 4.814 4.350 0.017 0.000 0.273 26 E C -1.049 175.706 176.600 0.258 0.000 0.903 26 E CA -1.299 55.200 56.400 0.166 0.000 0.764 26 E CB 2.703 32.614 29.700 0.352 0.000 1.252 26 E HN 0.272 nan 8.360 nan 0.000 0.446 27 L N 2.257 123.507 121.223 0.044 0.000 2.272 27 L HA 0.509 4.859 4.340 0.017 0.000 0.289 27 L C -1.603 175.315 176.870 0.078 0.000 1.032 27 L CA -0.002 54.961 54.840 0.205 0.000 0.810 27 L CB 0.172 42.332 42.059 0.169 0.000 1.205 27 L HN 0.456 nan 8.230 nan 0.000 0.422 28 F N 3.308 123.342 119.950 0.140 0.000 2.618 28 F HA 0.885 5.421 4.527 0.015 0.000 0.332 28 F C 0.215 176.024 175.800 0.014 0.000 1.061 28 F CA -0.284 57.741 58.000 0.041 0.000 0.974 28 F CB 2.123 41.212 39.000 0.148 0.000 1.310 28 F HN 0.600 nan 8.300 nan 0.000 0.491 29 A N 0.036 122.797 122.820 -0.099 0.000 2.594 29 A HA 0.660 4.990 4.320 0.017 0.000 0.291 29 A C -0.880 176.659 177.584 -0.076 0.000 1.105 29 A CA -0.736 51.102 52.037 -0.332 0.000 0.694 29 A CB 0.898 19.384 19.000 -0.856 0.000 1.291 29 A HN 0.695 nan 8.150 nan 0.000 0.410 30 T N -0.084 114.440 114.554 -0.049 0.000 2.919 30 T HA 0.342 4.703 4.350 0.017 0.000 0.302 30 T C 1.033 175.881 174.700 0.246 0.000 1.031 30 T CA -0.204 61.977 62.100 0.134 0.000 1.127 30 T CB 0.609 69.527 68.868 0.084 0.000 0.952 30 T HN 0.696 nan 8.240 nan 0.000 0.540 31 L N 1.592 122.998 121.223 0.305 0.000 2.046 31 L HA 0.106 4.456 4.340 0.017 0.000 0.208 31 L C 1.035 177.999 176.870 0.156 0.000 1.077 31 L CA 1.418 56.414 54.840 0.261 0.000 0.747 31 L CB -0.733 41.463 42.059 0.228 0.000 0.896 31 L HN 0.840 nan 8.230 nan 0.000 0.432 32 Y N 0.264 120.599 120.300 0.059 0.000 2.636 32 Y HA 0.411 4.970 4.550 0.016 0.000 0.341 32 Y C 0.996 176.897 175.900 0.002 0.000 1.169 32 Y CA -0.230 57.884 58.100 0.022 0.000 1.498 32 Y CB -0.412 38.064 38.460 0.027 0.000 1.362 32 Y HN 0.275 nan 8.280 nan 0.000 0.494 33 A N 3.293 126.076 122.820 -0.061 0.000 3.021 33 A HA -0.366 3.964 4.320 0.017 0.000 0.257 33 A C 0.800 178.367 177.584 -0.028 0.000 1.277 33 A CA 1.040 53.041 52.037 -0.060 0.000 1.012 33 A CB -2.280 16.698 19.000 -0.038 0.000 1.147 33 A HN 0.857 nan 8.150 nan 0.000 0.861 34 Q N -2.579 117.191 119.800 -0.050 0.000 2.457 34 Q HA -0.276 4.075 4.340 0.017 0.000 0.283 34 Q C 0.834 176.682 176.000 -0.253 0.000 1.234 34 Q CA 1.576 57.224 55.803 -0.259 0.000 0.877 34 Q CB -1.766 26.776 28.738 -0.327 0.000 1.250 34 Q HN 0.897 nan 8.270 nan 0.000 0.481 35 R N -0.487 119.952 120.500 -0.102 0.000 2.193 35 R HA 0.023 4.374 4.340 0.017 0.000 0.229 35 R C 0.273 176.492 176.300 -0.136 0.000 1.110 35 R CA 0.941 57.007 56.100 -0.056 0.000 0.988 35 R CB 0.098 30.405 30.300 0.013 0.000 0.871 35 R HN 0.284 nan 8.270 nan 0.000 0.458 36 L N -0.215 120.837 121.223 -0.285 0.000 2.422 36 L HA 0.438 4.788 4.340 0.017 0.000 0.264 36 L C -0.971 175.535 176.870 -0.607 0.000 0.984 36 L CA -0.915 53.668 54.840 -0.428 0.000 0.819 36 L CB 1.920 43.629 42.059 -0.583 0.000 1.330 36 L HN -0.206 nan 8.230 nan 0.000 0.410 37 F N 1.509 121.175 119.950 -0.474 0.000 2.522 37 F HA 0.670 5.203 4.527 0.011 0.000 0.324 37 F C -0.554 174.891 175.800 -0.591 0.000 1.077 37 F CA -0.396 57.422 58.000 -0.303 0.000 0.944 37 F CB 1.906 40.837 39.000 -0.115 0.000 1.175 37 F HN 0.093 nan 8.300 nan 0.000 0.468 38 F N 2.657 122.778 119.950 0.285 0.000 2.557 38 F HA 0.427 4.967 4.527 0.021 0.000 0.316 38 F C -0.597 175.367 175.800 0.274 0.000 1.141 38 F CA -0.723 57.430 58.000 0.255 0.000 0.922 38 F CB 1.463 40.643 39.000 0.299 0.000 1.194 38 F HN 0.125 nan 8.300 nan 0.000 0.443 39 L N 4.200 125.638 121.223 0.359 0.000 2.410 39 L HA 0.467 4.817 4.340 0.017 0.000 0.273 39 L C -0.669 176.300 176.870 0.165 0.000 1.144 39 L CA -0.344 54.655 54.840 0.266 0.000 0.863 39 L CB 0.738 42.893 42.059 0.161 0.000 1.140 39 L HN 0.362 nan 8.230 nan 0.000 0.463 40 V N 3.679 123.622 119.914 0.049 0.000 2.540 40 V HA 0.720 4.850 4.120 0.017 0.000 0.302 40 V C -0.090 175.699 176.094 -0.508 0.000 1.035 40 V CA -0.604 61.496 62.300 -0.333 0.000 0.873 40 V CB 1.699 33.231 31.823 -0.485 0.000 0.992 40 V HN 0.829 nan 8.190 nan 0.000 0.428 41 A N 4.502 126.935 122.820 -0.645 0.000 2.371 41 A HA 0.951 5.282 4.320 0.017 0.000 0.311 41 A C -1.290 175.928 177.584 -0.611 0.000 1.068 41 A CA -0.348 51.385 52.037 -0.507 0.000 0.744 41 A CB 0.981 19.846 19.000 -0.225 0.000 1.239 41 A HN 0.571 nan 8.150 nan 0.000 0.435 42 F N 0.722 120.628 119.950 -0.073 0.000 2.523 42 F HA 0.777 5.317 4.527 0.022 0.000 0.329 42 F C 0.307 176.081 175.800 -0.042 0.000 1.061 42 F CA -0.359 57.596 58.000 -0.075 0.000 0.967 42 F CB 2.248 41.217 39.000 -0.052 0.000 1.218 42 F HN 0.719 nan 8.300 nan 0.000 0.480 43 D N -0.706 119.793 120.400 0.165 0.000 2.725 43 D HA 0.472 5.122 4.640 0.017 0.000 0.292 43 D C -0.411 175.924 176.300 0.057 0.000 1.288 43 D CA -0.386 53.662 54.000 0.079 0.000 0.784 43 D CB 1.183 42.006 40.800 0.039 0.000 1.308 43 D HN 0.524 nan 8.370 nan 0.000 0.429 44 A N 0.574 123.416 122.820 0.036 0.000 2.255 44 A HA 0.038 4.369 4.320 0.017 0.000 0.206 44 A C 1.709 179.306 177.584 0.021 0.000 1.193 44 A CA 0.689 52.741 52.037 0.025 0.000 0.794 44 A CB -0.401 18.610 19.000 0.018 0.000 0.794 44 A HN 0.332 nan 8.150 nan 0.000 0.481 45 R N -1.410 119.104 120.500 0.023 0.000 2.087 45 R HA 0.122 4.473 4.340 0.017 0.000 0.213 45 R C 1.591 177.903 176.300 0.021 0.000 1.137 45 R CA 1.570 57.681 56.100 0.018 0.000 1.022 45 R CB 0.019 30.326 30.300 0.013 0.000 0.920 45 R HN 0.495 nan 8.270 nan 0.000 0.451 46 G N -0.943 107.873 108.800 0.026 0.000 3.293 46 G HA2 -0.004 3.967 3.960 0.017 0.000 0.157 46 G HA3 -0.004 3.967 3.960 0.017 0.000 0.157 46 G C -0.326 174.576 174.900 0.004 0.000 1.298 46 G CA -0.252 44.864 45.100 0.026 0.000 0.831 46 G HN 0.137 nan 8.290 nan 0.000 0.902 47 T N 2.839 117.392 114.554 -0.002 0.000 2.794 47 T HA 0.552 4.913 4.350 0.017 0.000 0.296 47 T C -0.028 174.469 174.700 -0.339 0.000 0.949 47 T CA -0.159 61.852 62.100 -0.150 0.000 1.101 47 T CB 0.876 69.702 68.868 -0.070 0.000 0.905 47 T HN 0.529 nan 8.240 nan 0.000 0.516 48 R N 1.976 122.146 120.500 -0.550 0.000 2.686 48 R HA 0.709 5.059 4.340 0.017 0.000 0.283 48 R C -1.641 174.301 176.300 -0.596 0.000 0.978 48 R CA -0.961 54.904 56.100 -0.391 0.000 0.897 48 R CB 1.458 31.662 30.300 -0.160 0.000 1.192 48 R HN 0.404 nan 8.270 nan 0.000 0.457 49 F N 0.406 120.294 119.950 -0.103 0.000 2.507 49 F HA 0.407 4.942 4.527 0.013 0.000 0.325 49 F C 0.068 175.957 175.800 0.148 0.000 1.116 49 F CA -0.786 57.204 58.000 -0.017 0.000 0.930 49 F CB 2.466 41.363 39.000 -0.170 0.000 1.146 49 F HN 0.552 nan 8.300 nan 0.000 0.447 50 E N 5.304 125.737 120.200 0.388 0.000 2.191 50 E HA 0.393 4.753 4.350 0.017 0.000 0.263 50 E C -2.768 174.050 176.600 0.363 0.000 0.881 50 E CA -2.572 54.014 56.400 0.310 0.000 0.757 50 E CB 2.161 31.957 29.700 0.161 0.000 1.147 50 E HN 0.166 nan 8.360 nan 0.000 0.414 51 P HA 0.196 nan 4.420 nan 0.000 0.272 51 P C -0.469 176.808 177.300 -0.039 0.000 1.223 51 P CA -0.017 63.051 63.100 -0.053 0.000 0.784 51 P CB 0.647 32.287 31.700 -0.100 0.000 0.923 52 I N -2.472 118.037 120.570 -0.102 0.000 2.913 52 I HA 0.712 4.893 4.170 0.017 0.000 0.302 52 I C -0.004 176.090 176.117 -0.038 0.000 1.246 52 I CA -1.215 60.061 61.300 -0.039 0.000 1.010 52 I CB 2.013 40.010 38.000 -0.006 0.000 1.259 52 I HN 0.310 nan 8.210 nan 0.000 0.434 53 G N 2.472 111.250 108.800 -0.037 0.000 2.606 53 G HA2 0.228 4.199 3.960 0.017 0.000 0.252 53 G HA3 0.228 4.199 3.960 0.017 0.000 0.252 53 G C 0.423 175.292 174.900 -0.053 0.000 1.206 53 G CA -0.440 44.648 45.100 -0.020 0.000 0.861 53 G HN 0.999 nan 8.290 nan 0.000 0.561 54 R N 0.261 120.765 120.500 0.006 0.000 2.096 54 R HA -0.112 4.238 4.340 0.017 0.000 0.235 54 R C 1.989 178.204 176.300 -0.141 0.000 1.127 54 R CA 1.693 57.764 56.100 -0.049 0.000 0.968 54 R CB -0.168 30.225 30.300 0.154 0.000 0.861 54 R HN 0.591 nan 8.270 nan 0.000 0.440 55 N N 0.685 119.325 118.700 -0.100 0.000 2.188 55 N HA -0.198 4.553 4.740 0.017 0.000 0.184 55 N C 1.540 176.941 175.510 -0.182 0.000 1.018 55 N CA 1.471 54.439 53.050 -0.136 0.000 0.858 55 N CB -0.193 38.246 38.487 -0.079 0.000 0.989 55 N HN 0.490 nan 8.380 nan 0.000 0.426 56 E N 0.771 120.880 120.200 -0.152 0.000 2.158 56 E HA 0.026 4.387 4.350 0.017 0.000 0.191 56 E C 1.830 178.317 176.600 -0.187 0.000 0.982 56 E CA 0.707 57.020 56.400 -0.145 0.000 0.823 56 E CB 0.029 29.670 29.700 -0.099 0.000 0.766 56 E HN 0.280 nan 8.360 nan 0.000 0.468 57 A N 1.540 124.208 122.820 -0.253 0.000 1.902 57 A HA -0.198 4.132 4.320 0.017 0.000 0.217 57 A C 2.200 179.556 177.584 -0.380 0.000 1.181 57 A CA 1.592 53.460 52.037 -0.281 0.000 0.623 57 A CB -0.600 18.034 19.000 -0.609 0.000 0.818 57 A HN 0.263 nan 8.150 nan 0.000 0.443 58 R N -0.644 119.395 120.500 -0.768 0.000 2.094 58 R HA -0.171 4.179 4.340 0.017 0.000 0.239 58 R C 2.159 178.213 176.300 -0.411 0.000 1.137 58 R CA 2.307 57.685 56.100 -1.204 0.000 0.943 58 R CB -0.380 29.289 30.300 -1.051 0.000 0.850 58 R HN 0.550 nan 8.270 nan 0.000 0.433 59 M N 0.038 119.484 119.600 -0.256 0.000 2.213 59 M HA -0.151 4.339 4.480 0.017 0.000 0.263 59 M C 2.099 178.345 176.300 -0.089 0.000 1.062 59 M CA 0.991 56.212 55.300 -0.131 0.000 1.105 59 M CB -0.183 32.346 32.600 -0.117 0.000 1.385 59 M HN 0.184 nan 8.290 nan 0.000 0.417 60 L N -0.172 120.997 121.223 -0.091 0.000 2.017 60 L HA -0.136 4.214 4.340 0.017 0.000 0.208 60 L C 2.320 179.290 176.870 0.166 0.000 1.073 60 L CA 1.544 56.360 54.840 -0.041 0.000 0.745 60 L CB -0.541 41.504 42.059 -0.025 0.000 0.894 60 L HN 0.053 nan 8.230 nan 0.000 0.432 61 V N -0.960 119.078 119.914 0.207 0.000 2.453 61 V HA -0.267 3.863 4.120 0.017 0.000 0.247 61 V C 2.163 178.349 176.094 0.153 0.000 1.048 61 V CA 1.673 64.149 62.300 0.292 0.000 1.049 61 V CB -0.656 31.417 31.823 0.416 0.000 0.672 61 V HN 0.455 nan 8.190 nan 0.000 0.457 62 D N 0.684 121.124 120.400 0.067 0.000 2.106 62 D HA -0.213 4.438 4.640 0.017 0.000 0.191 62 D C 2.016 178.288 176.300 -0.046 0.000 0.997 62 D CA 1.789 55.728 54.000 -0.101 0.000 0.834 62 D CB -0.107 40.633 40.800 -0.101 0.000 0.956 62 D HN 0.352 nan 8.370 nan 0.000 0.448 63 N N -0.024 118.669 118.700 -0.012 0.000 2.061 63 N HA -0.209 4.542 4.740 0.017 0.000 0.193 63 N C 1.787 177.329 175.510 0.053 0.000 1.030 63 N CA 0.949 53.999 53.050 0.000 0.000 0.856 63 N CB -0.452 38.017 38.487 -0.031 0.000 1.023 63 N HN 0.108 nan 8.380 nan 0.000 0.424 64 R N 1.145 121.721 120.500 0.127 0.000 2.105 64 R HA 0.042 4.392 4.340 0.017 0.000 0.239 64 R C 2.128 178.497 176.300 0.115 0.000 1.135 64 R CA 1.027 57.237 56.100 0.184 0.000 0.967 64 R CB -0.823 29.669 30.300 0.320 0.000 0.861 64 R HN 0.285 nan 8.270 nan 0.000 0.442 65 L N -0.154 121.107 121.223 0.064 0.000 2.046 65 L HA -0.120 4.230 4.340 0.017 0.000 0.208 65 L C 2.596 179.576 176.870 0.183 0.000 1.077 65 L CA 1.637 56.516 54.840 0.064 0.000 0.747 65 L CB -0.360 41.633 42.059 -0.110 0.000 0.896 65 L HN 0.194 nan 8.230 nan 0.000 0.432 66 R N -0.326 120.227 120.500 0.090 0.000 2.103 66 R HA -0.224 4.126 4.340 0.017 0.000 0.242 66 R C 2.280 178.615 176.300 0.059 0.000 1.142 66 R CA 1.685 57.824 56.100 0.064 0.000 0.960 66 R CB -0.368 29.942 30.300 0.017 0.000 0.858 66 R HN 0.543 nan 8.270 nan 0.000 0.439 67 Q N 0.331 120.173 119.800 0.069 0.000 2.083 67 Q HA -0.067 4.283 4.340 0.017 0.000 0.198 67 Q C 2.286 178.330 176.000 0.073 0.000 0.969 67 Q CA 1.002 56.841 55.803 0.061 0.000 0.838 67 Q CB -0.066 28.714 28.738 0.071 0.000 0.900 67 Q HN 0.345 nan 8.270 nan 0.000 0.436 68 L N 0.390 121.685 121.223 0.120 0.000 2.046 68 L HA -0.193 4.158 4.340 0.017 0.000 0.208 68 L C 2.690 179.618 176.870 0.097 0.000 1.077 68 L CA 1.222 56.148 54.840 0.144 0.000 0.747 68 L CB -0.424 41.767 42.059 0.221 0.000 0.896 68 L HN 0.200 nan 8.230 nan 0.000 0.432 69 R N 0.273 120.816 120.500 0.072 0.000 2.083 69 R HA -0.171 4.179 4.340 0.017 0.000 0.237 69 R C 2.503 178.727 176.300 -0.127 0.000 1.137 69 R CA 1.598 57.572 56.100 -0.210 0.000 0.951 69 R CB -0.024 30.111 30.300 -0.276 0.000 0.851 69 R HN 0.296 nan 8.270 nan 0.000 0.434 70 R N -0.640 119.828 120.500 -0.053 0.000 2.075 70 R HA -0.021 4.329 4.340 0.017 0.000 0.226 70 R C 1.014 177.299 176.300 -0.025 0.000 1.114 70 R CA 1.381 57.457 56.100 -0.040 0.000 0.972 70 R CB 0.126 30.414 30.300 -0.020 0.000 0.869 70 R HN 0.299 nan 8.270 nan 0.000 0.437 71 D N -1.206 119.192 120.400 -0.004 0.000 2.474 71 D HA 0.233 4.884 4.640 0.017 0.000 0.213 71 D C 0.031 176.339 176.300 0.012 0.000 1.120 71 D CA 0.182 54.185 54.000 0.004 0.000 0.836 71 D CB 1.205 42.014 40.800 0.014 0.000 1.019 71 D HN 0.147 nan 8.370 nan 0.000 0.507 72 A N 0.703 123.533 122.820 0.018 0.000 2.726 72 A HA 0.638 4.969 4.320 0.017 0.000 0.248 72 A C -0.062 177.536 177.584 0.023 0.000 1.249 72 A CA -0.361 51.693 52.037 0.028 0.000 0.846 72 A CB 0.787 19.816 19.000 0.049 0.000 1.391 72 A HN 0.017 nan 8.150 nan 0.000 0.497 73 S N -0.933 114.789 115.700 0.036 0.000 2.601 73 S HA 0.427 4.907 4.470 0.017 0.000 0.271 73 S C 0.924 175.558 174.600 0.057 0.000 1.305 73 S CA -0.395 57.825 58.200 0.033 0.000 1.022 73 S CB 0.488 63.708 63.200 0.033 0.000 0.940 73 S HN 0.584 nan 8.310 nan 0.000 0.525 74 L N 1.215 122.462 121.223 0.040 0.000 2.042 74 L HA -0.191 4.159 4.340 0.017 0.000 0.210 74 L C 3.115 180.053 176.870 0.115 0.000 1.076 74 L CA 1.969 56.851 54.840 0.070 0.000 0.749 74 L CB -0.548 41.532 42.059 0.036 0.000 0.893 74 L HN 0.919 nan 8.230 nan 0.000 0.432 75 Q N 0.088 119.931 119.800 0.072 0.000 2.061 75 Q HA -0.281 4.069 4.340 0.017 0.000 0.204 75 Q C 2.026 178.067 176.000 0.068 0.000 0.984 75 Q CA 2.068 57.908 55.803 0.061 0.000 0.846 75 Q CB 0.015 28.776 28.738 0.038 0.000 0.902 75 Q HN 0.519 nan 8.270 nan 0.000 0.421 76 E N -0.740 119.505 120.200 0.074 0.000 2.072 76 E HA -0.217 4.143 4.350 0.017 0.000 0.191 76 E C 1.738 178.384 176.600 0.077 0.000 0.985 76 E CA 1.237 57.674 56.400 0.061 0.000 0.801 76 E CB -0.261 29.474 29.700 0.059 0.000 0.750 76 E HN 0.452 nan 8.360 nan 0.000 0.452 77 Y N 2.035 122.336 120.300 0.002 0.000 2.128 77 Y HA -0.291 4.270 4.550 0.018 0.000 0.284 77 Y C 1.895 177.798 175.900 0.004 0.000 1.154 77 Y CA 1.759 59.859 58.100 -0.000 0.000 1.149 77 Y CB -0.039 38.417 38.460 -0.007 0.000 0.976 77 Y HN 0.007 nan 8.280 nan 0.000 0.505 78 N N 0.235 118.985 118.700 0.084 0.000 2.142 78 N HA -0.167 4.584 4.740 0.017 0.000 0.186 78 N C 1.772 177.255 175.510 -0.045 0.000 1.023 78 N CA 1.596 54.651 53.050 0.008 0.000 0.852 78 N CB -0.478 38.057 38.487 0.079 0.000 0.998 78 N HN 0.563 nan 8.380 nan 0.000 0.424 79 Q N 0.136 119.924 119.800 -0.020 0.000 2.030 79 Q HA -0.109 4.242 4.340 0.017 0.000 0.204 79 Q C 1.963 177.937 176.000 -0.043 0.000 0.986 79 Q CA 1.079 56.869 55.803 -0.022 0.000 0.843 79 Q CB -0.231 28.500 28.738 -0.011 0.000 0.904 79 Q HN 0.184 nan 8.270 nan 0.000 0.420 80 L N 0.900 122.080 121.223 -0.071 0.000 2.131 80 L HA -0.224 4.127 4.340 0.017 0.000 0.210 80 L C 2.335 179.170 176.870 -0.058 0.000 1.092 80 L CA 1.860 56.662 54.840 -0.062 0.000 0.759 80 L CB -0.561 41.453 42.059 -0.076 0.000 0.903 80 L HN 0.268 nan 8.230 nan 0.000 0.435 81 Q N -1.211 118.477 119.800 -0.188 0.000 2.079 81 Q HA -0.289 4.062 4.340 0.017 0.000 0.200 81 Q C 2.212 178.224 176.000 0.020 0.000 0.974 81 Q CA 1.747 57.449 55.803 -0.168 0.000 0.840 81 Q CB -0.134 28.385 28.738 -0.365 0.000 0.898 81 Q HN 0.583 nan 8.270 nan 0.000 0.430 82 Q N 0.180 119.979 119.800 -0.002 0.000 2.084 82 Q HA -0.125 4.225 4.340 0.017 0.000 0.202 82 Q C 1.960 177.994 176.000 0.057 0.000 0.978 82 Q CA 2.048 57.869 55.803 0.030 0.000 0.844 82 Q CB -0.339 28.404 28.738 0.009 0.000 0.898 82 Q HN 0.330 nan 8.270 nan 0.000 0.426 83 V N 0.450 120.397 119.914 0.055 0.000 2.407 83 V HA -0.207 3.923 4.120 0.017 0.000 0.248 83 V C 2.006 178.173 176.094 0.122 0.000 1.055 83 V CA 1.863 64.201 62.300 0.062 0.000 1.049 83 V CB -0.749 31.099 31.823 0.041 0.000 0.662 83 V HN 0.435 nan 8.190 nan 0.000 0.455 84 F N 1.125 121.109 119.950 0.057 0.000 2.134 84 F HA -0.187 4.350 4.527 0.017 0.000 0.299 84 F C 2.461 178.358 175.800 0.162 0.000 1.097 84 F CA 2.278 60.388 58.000 0.183 0.000 1.264 84 F CB -0.130 38.938 39.000 0.113 0.000 1.001 84 F HN 0.004 nan 8.300 nan 0.000 0.479 85 K N -0.087 120.474 120.400 0.269 0.000 2.155 85 K HA -0.171 4.160 4.320 0.017 0.000 0.203 85 K C 1.974 178.591 176.600 0.029 0.000 1.052 85 K CA 1.486 57.869 56.287 0.160 0.000 0.948 85 K CB -0.118 32.470 32.500 0.146 0.000 0.728 85 K HN 0.397 nan 8.250 nan 0.000 0.448 86 Q N -0.682 119.118 119.800 -0.000 0.000 2.172 86 Q HA -0.056 4.295 4.340 0.017 0.000 0.200 86 Q C 1.574 177.506 176.000 -0.114 0.000 0.964 86 Q CA 1.620 57.397 55.803 -0.042 0.000 0.855 86 Q CB 0.345 29.066 28.738 -0.028 0.000 0.918 86 Q HN 0.277 nan 8.270 nan 0.000 0.444 87 T N -0.671 113.751 114.554 -0.219 0.000 3.010 87 T HA 0.057 4.418 4.350 0.017 0.000 0.252 87 T C 0.747 175.042 174.700 -0.674 0.000 1.047 87 T CA 0.751 62.559 62.100 -0.486 0.000 1.140 87 T CB 0.113 68.520 68.868 -0.767 0.000 0.885 87 T HN 0.137 nan 8.240 nan 0.000 0.464 88 F N -0.103 119.683 119.950 -0.272 0.000 2.778 88 F HA 0.502 5.037 4.527 0.014 0.000 0.314 88 F C 0.655 176.327 175.800 -0.214 0.000 1.073 88 F CA -0.428 57.364 58.000 -0.346 0.000 1.218 88 F CB 0.283 38.811 39.000 -0.787 0.000 1.037 88 F HN -0.029 nan 8.300 nan 0.000 0.594 89 L N 0.000 121.219 121.223 -0.007 0.000 2.949 89 L HA 0.000 4.350 4.340 0.017 0.000 0.249 89 L CA 0.000 54.867 54.840 0.045 0.000 0.813 89 L CB 0.000 42.121 42.059 0.103 0.000 0.961 89 L HN 0.000 nan 8.230 nan 0.000 0.502