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 2hz5_1_A DATA FIRST_RESID 5 DATA SEQUENCE EETLKRLQSQ KGVQGIIVVN TEGIPIKSTM DNPTTTQYAS LMHSFILKAR DATA SEQUENCE STVRDIDPQN DLTFLRIRSK KNEIMVAPXX XYFLIVIQNP 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 5 E HA 0.000 nan 4.350 nan 0.000 0.291 5 E C 0.000 176.601 176.600 0.001 0.000 1.382 5 E CA 0.000 56.400 56.400 0.000 0.000 0.976 5 E CB 0.000 29.700 29.700 0.000 0.000 0.812 6 E N 1.522 121.724 120.200 0.003 0.000 2.072 6 E HA -0.106 4.245 4.350 0.001 0.000 0.190 6 E C 1.377 177.980 176.600 0.005 0.000 0.982 6 E CA 2.529 58.931 56.400 0.004 0.000 0.803 6 E CB 0.045 29.747 29.700 0.004 0.000 0.755 6 E HN 0.681 nan 8.360 nan 0.000 0.453 7 T N -0.559 114.000 114.554 0.008 0.000 2.867 7 T HA -0.085 4.265 4.350 0.001 0.000 0.268 7 T C 1.937 176.643 174.700 0.010 0.000 1.057 7 T CA 0.858 62.964 62.100 0.010 0.000 1.136 7 T CB -0.258 68.619 68.868 0.015 0.000 0.874 7 T HN 0.065 nan 8.240 nan 0.000 0.466 8 L N 0.897 122.125 121.223 0.008 0.000 2.017 8 L HA -0.056 4.284 4.340 0.001 0.000 0.208 8 L C 2.790 179.661 176.870 0.002 0.000 1.073 8 L CA 1.871 56.714 54.840 0.005 0.000 0.745 8 L CB -0.775 41.284 42.059 -0.001 0.000 0.894 8 L HN 0.368 nan 8.230 nan 0.000 0.432 9 K N -0.401 119.999 120.400 0.001 0.000 2.032 9 K HA -0.202 4.118 4.320 0.001 0.000 0.209 9 K C 2.190 178.791 176.600 0.002 0.000 1.048 9 K CA 1.445 57.732 56.287 0.000 0.000 0.927 9 K CB -0.092 32.409 32.500 0.000 0.000 0.712 9 K HN 0.245 nan 8.250 nan 0.000 0.441 10 R N 0.277 120.779 120.500 0.004 0.000 2.075 10 R HA -0.115 4.226 4.340 0.001 0.000 0.232 10 R C 2.284 178.589 176.300 0.007 0.000 1.126 10 R CA 0.952 57.055 56.100 0.005 0.000 0.963 10 R CB -0.267 30.037 30.300 0.006 0.000 0.858 10 R HN 0.097 nan 8.270 nan 0.000 0.435 11 L N 0.950 122.179 121.223 0.009 0.000 2.072 11 L HA -0.131 4.209 4.340 0.001 0.000 0.205 11 L C 2.290 179.165 176.870 0.008 0.000 1.079 11 L CA 1.772 56.619 54.840 0.013 0.000 0.752 11 L CB -0.590 41.480 42.059 0.019 0.000 0.906 11 L HN 0.038 nan 8.230 nan 0.000 0.436 12 Q N -0.271 119.531 119.800 0.003 0.000 2.181 12 Q HA -0.188 4.152 4.340 0.001 0.000 0.205 12 Q C 2.183 178.182 176.000 -0.002 0.000 0.980 12 Q CA 2.120 57.921 55.803 -0.003 0.000 0.862 12 Q CB -0.447 28.287 28.738 -0.007 0.000 0.905 12 Q HN 0.686 nan 8.270 nan 0.000 0.429 13 S N -0.969 114.731 115.700 0.001 0.000 2.562 13 S HA 0.053 4.524 4.470 0.001 0.000 0.221 13 S C 0.490 175.092 174.600 0.003 0.000 0.975 13 S CA -0.386 57.814 58.200 0.001 0.000 0.918 13 S CB -0.024 63.177 63.200 0.001 0.000 0.772 13 S HN 0.252 nan 8.310 nan 0.000 0.531 14 Q N 2.417 122.220 119.800 0.005 0.000 2.361 14 Q HA 0.130 4.470 4.340 0.001 0.000 0.276 14 Q C -0.052 175.951 176.000 0.006 0.000 1.022 14 Q CA 0.272 56.079 55.803 0.007 0.000 0.898 14 Q CB 0.422 29.167 28.738 0.011 0.000 1.246 14 Q HN 0.516 nan 8.270 nan 0.000 0.410 15 K N 0.319 120.723 120.400 0.007 0.000 2.504 15 K HA -0.014 4.306 4.320 0.001 0.000 0.278 15 K C 0.853 177.458 176.600 0.008 0.000 1.025 15 K CA 1.163 57.454 56.287 0.007 0.000 1.093 15 K CB -0.177 32.327 32.500 0.007 0.000 0.873 15 K HN 0.809 nan 8.250 nan 0.000 0.483 16 G N 2.225 111.029 108.800 0.007 0.000 2.299 16 G HA2 -0.268 3.692 3.960 0.001 0.000 0.237 16 G HA3 -0.268 3.692 3.960 0.001 0.000 0.237 16 G C -0.004 174.898 174.900 0.003 0.000 1.027 16 G CA 0.051 45.155 45.100 0.007 0.000 0.619 16 G HN 0.571 nan 8.290 nan 0.000 0.513 17 V N 1.762 121.677 119.914 0.001 0.000 2.572 17 V HA 0.283 4.404 4.120 0.001 0.000 0.291 17 V C 1.354 177.437 176.094 -0.017 0.000 1.039 17 V CA 1.260 63.556 62.300 -0.007 0.000 1.055 17 V CB 1.454 33.276 31.823 -0.002 0.000 0.969 17 V HN 0.550 nan 8.190 nan 0.000 0.482 18 Q N 2.855 122.635 119.800 -0.034 0.000 2.402 18 Q HA 0.381 4.721 4.340 0.001 0.000 0.231 18 Q C 0.814 176.779 176.000 -0.058 0.000 0.888 18 Q CA 0.623 56.401 55.803 -0.041 0.000 0.938 18 Q CB 1.252 29.961 28.738 -0.049 0.000 1.086 18 Q HN 0.954 nan 8.270 nan 0.000 0.543 19 G N 0.312 109.065 108.800 -0.078 0.000 2.489 19 G HA2 0.514 4.474 3.960 0.001 0.000 0.291 19 G HA3 0.514 4.474 3.960 0.001 0.000 0.291 19 G C -1.894 172.955 174.900 -0.086 0.000 1.487 19 G CA -0.790 44.260 45.100 -0.084 0.000 0.795 19 G HN 0.033 nan 8.290 nan 0.000 0.513 20 I N 0.386 120.919 120.570 -0.062 0.000 2.533 20 I HA 0.549 4.719 4.170 0.001 0.000 0.290 20 I C -0.646 175.449 176.117 -0.038 0.000 1.056 20 I CA -0.785 60.490 61.300 -0.042 0.000 1.057 20 I CB 2.374 40.365 38.000 -0.016 0.000 1.240 20 I HN 0.300 nan 8.210 nan 0.000 0.423 21 I N 5.911 126.466 120.570 -0.025 0.000 2.533 21 I HA 0.437 4.607 4.170 0.001 0.000 0.290 21 I C -0.817 175.308 176.117 0.014 0.000 1.056 21 I CA -1.021 60.274 61.300 -0.009 0.000 1.057 21 I CB 2.290 40.291 38.000 0.002 0.000 1.240 21 I HN 0.117 nan 8.210 nan 0.000 0.423 22 V N 6.336 126.245 119.914 -0.010 0.000 2.347 22 V HA 0.400 4.520 4.120 0.001 0.000 0.280 22 V C 0.101 176.177 176.094 -0.030 0.000 1.021 22 V CA -0.691 61.595 62.300 -0.023 0.000 0.847 22 V CB 1.506 33.261 31.823 -0.113 0.000 0.990 22 V HN 0.535 nan 8.190 nan 0.000 0.444 23 V N 2.507 122.458 119.914 0.062 0.000 2.732 23 V HA 0.745 4.865 4.120 0.001 0.000 0.310 23 V C -0.004 176.163 176.094 0.122 0.000 1.053 23 V CA -0.852 61.498 62.300 0.084 0.000 0.957 23 V CB 1.815 33.733 31.823 0.159 0.000 1.018 23 V HN 0.873 nan 8.190 nan 0.000 0.452 24 N N 1.461 120.213 118.700 0.088 0.000 2.366 24 N HA 0.203 4.944 4.740 0.001 0.000 0.277 24 N C 1.223 176.877 175.510 0.239 0.000 1.275 24 N CA 0.218 53.381 53.050 0.189 0.000 0.964 24 N CB -0.190 38.377 38.487 0.133 0.000 1.167 24 N HN 0.883 nan 8.380 nan 0.000 0.568 25 T N -2.923 111.761 114.554 0.215 0.000 2.778 25 T HA -0.197 4.153 4.350 0.001 0.000 0.269 25 T C 0.843 175.715 174.700 0.287 0.000 1.050 25 T CA 1.629 63.881 62.100 0.253 0.000 1.137 25 T CB -0.576 68.376 68.868 0.139 0.000 0.860 25 T HN 0.682 nan 8.240 nan 0.000 0.468 26 E N 0.937 121.187 120.200 0.083 0.000 2.489 26 E HA 0.382 4.732 4.350 0.001 0.000 0.193 26 E C 1.528 177.777 176.600 -0.586 0.000 1.057 26 E CA 0.128 56.468 56.400 -0.100 0.000 0.866 26 E CB -0.199 29.471 29.700 -0.051 0.000 0.916 26 E HN 0.647 nan 8.360 nan 0.000 0.500 27 G N 1.399 109.866 108.800 -0.554 0.000 2.148 27 G HA2 -0.246 3.715 3.960 0.001 0.000 0.254 27 G HA3 -0.246 3.715 3.960 0.001 0.000 0.254 27 G C 0.188 174.977 174.900 -0.185 0.000 0.981 27 G CA -0.289 44.483 45.100 -0.547 0.000 0.670 27 G HN 0.190 nan 8.290 nan 0.000 0.528 28 I N 1.744 122.244 120.570 -0.117 0.000 2.471 28 I HA 0.232 4.402 4.170 0.001 0.000 0.286 28 I C -1.891 174.207 176.117 -0.031 0.000 1.079 28 I CA -2.703 58.563 61.300 -0.058 0.000 1.398 28 I CB 0.644 38.618 38.000 -0.044 0.000 1.403 28 I HN -0.115 nan 8.210 nan 0.000 0.530 29 P HA 0.167 nan 4.420 nan 0.000 0.271 29 P C 0.914 178.185 177.300 -0.048 0.000 1.233 29 P CA 0.036 63.123 63.100 -0.021 0.000 0.764 29 P CB 0.378 32.075 31.700 -0.004 0.000 0.825 30 I N 0.517 121.034 120.570 -0.088 0.000 3.941 30 I HA 0.367 4.537 4.170 0.001 0.000 0.321 30 I C 0.413 176.465 176.117 -0.108 0.000 1.284 30 I CA 0.250 61.480 61.300 -0.116 0.000 1.226 30 I CB 0.205 38.085 38.000 -0.200 0.000 1.045 30 I HN 0.147 nan 8.210 nan 0.000 0.420 31 K N 0.872 121.217 120.400 -0.091 0.000 2.572 31 K HA 0.522 4.842 4.320 0.001 0.000 0.263 31 K C -1.580 174.993 176.600 -0.045 0.000 0.932 31 K CA -0.396 55.850 56.287 -0.069 0.000 0.838 31 K CB 2.332 34.778 32.500 -0.090 0.000 1.366 31 K HN 0.052 nan 8.250 nan 0.000 0.425 32 S N 0.815 116.496 115.700 -0.031 0.000 2.535 32 S HA 0.253 4.724 4.470 0.001 0.000 0.272 32 S C -0.060 174.528 174.600 -0.021 0.000 1.149 32 S CA -0.177 58.009 58.200 -0.023 0.000 0.888 32 S CB 1.432 64.623 63.200 -0.015 0.000 1.110 32 S HN 0.712 nan 8.310 nan 0.000 0.463 33 T N 1.507 116.047 114.554 -0.023 0.000 3.086 33 T HA 0.417 4.767 4.350 0.001 0.000 0.250 33 T C 0.601 175.289 174.700 -0.019 0.000 1.074 33 T CA -0.078 62.010 62.100 -0.019 0.000 0.988 33 T CB -0.388 68.468 68.868 -0.020 0.000 0.988 33 T HN 0.523 nan 8.240 nan 0.000 0.530 34 M N 2.475 122.063 119.600 -0.019 0.000 2.705 34 M HA 0.417 4.897 4.480 0.001 0.000 0.311 34 M C -0.320 175.979 176.300 -0.001 0.000 1.214 34 M CA -1.191 54.100 55.300 -0.014 0.000 0.920 34 M CB 1.249 33.834 32.600 -0.024 0.000 1.687 34 M HN 0.172 nan 8.290 nan 0.000 0.481 35 D N 0.734 121.138 120.400 0.006 0.000 2.390 35 D HA -0.072 4.568 4.640 0.001 0.000 0.236 35 D C 0.086 176.397 176.300 0.019 0.000 1.189 35 D CA -0.100 53.907 54.000 0.012 0.000 0.887 35 D CB 0.755 41.564 40.800 0.016 0.000 1.198 35 D HN 0.629 nan 8.370 nan 0.000 0.444 36 N N 0.786 119.496 118.700 0.016 0.000 2.084 36 N HA -0.088 4.653 4.740 0.001 0.000 0.190 36 N C -0.921 174.606 175.510 0.028 0.000 1.030 36 N CA 1.063 54.124 53.050 0.019 0.000 0.849 36 N CB -0.729 37.765 38.487 0.011 0.000 1.012 36 N HN 0.420 nan 8.380 nan 0.000 0.423 37 P HA -0.047 nan 4.420 nan 0.000 0.218 37 P C 1.145 178.479 177.300 0.058 0.000 1.149 37 P CA 1.411 64.530 63.100 0.033 0.000 0.817 37 P CB -0.217 31.497 31.700 0.024 0.000 0.785 38 T N -0.555 114.045 114.554 0.077 0.000 2.812 38 T HA -0.077 4.274 4.350 0.001 0.000 0.264 38 T C 1.885 176.703 174.700 0.196 0.000 1.042 38 T CA 1.879 64.066 62.100 0.146 0.000 1.140 38 T CB -1.218 67.725 68.868 0.125 0.000 0.870 38 T HN 0.170 nan 8.240 nan 0.000 0.445 39 T N 2.101 116.720 114.554 0.108 0.000 2.699 39 T HA -0.135 4.215 4.350 0.001 0.000 0.268 39 T C 2.225 176.993 174.700 0.114 0.000 1.036 39 T CA 1.752 63.908 62.100 0.095 0.000 1.147 39 T CB -0.671 68.223 68.868 0.043 0.000 0.862 39 T HN 0.418 nan 8.240 nan 0.000 0.446 40 T N 1.601 116.203 114.554 0.081 0.000 2.857 40 T HA -0.079 4.271 4.350 0.001 0.000 0.266 40 T C 2.008 176.737 174.700 0.049 0.000 1.048 40 T CA 1.005 63.138 62.100 0.055 0.000 1.139 40 T CB -0.275 68.611 68.868 0.029 0.000 0.874 40 T HN 0.443 nan 8.240 nan 0.000 0.455 41 Q N -0.460 119.372 119.800 0.053 0.000 2.173 41 Q HA -0.204 4.136 4.340 0.001 0.000 0.208 41 Q C 1.558 177.482 176.000 -0.126 0.000 0.989 41 Q CA 1.821 57.594 55.803 -0.050 0.000 0.872 41 Q CB -0.118 28.579 28.738 -0.068 0.000 0.909 41 Q HN 0.651 nan 8.270 nan 0.000 0.420 42 Y N -1.468 118.835 120.300 0.005 0.000 2.464 42 Y HA 0.232 4.782 4.550 0.001 0.000 0.288 42 Y C 2.202 178.118 175.900 0.026 0.000 1.133 42 Y CA 0.426 58.532 58.100 0.010 0.000 1.223 42 Y CB -0.372 38.094 38.460 0.010 0.000 1.187 42 Y HN 0.183 nan 8.280 nan 0.000 0.539 43 A N -0.477 122.453 122.820 0.183 0.000 1.859 43 A HA -0.273 4.047 4.320 0.001 0.000 0.217 43 A C 2.441 180.095 177.584 0.115 0.000 1.198 43 A CA 2.461 54.576 52.037 0.130 0.000 0.629 43 A CB -1.310 17.739 19.000 0.082 0.000 0.830 43 A HN 0.369 nan 8.150 nan 0.000 0.446 44 S N -0.772 114.975 115.700 0.079 0.000 2.355 44 S HA -0.073 4.397 4.470 0.001 0.000 0.222 44 S C 1.946 176.606 174.600 0.100 0.000 1.031 44 S CA 1.467 59.712 58.200 0.076 0.000 0.993 44 S CB -0.488 62.735 63.200 0.038 0.000 0.859 44 S HN 0.445 nan 8.310 nan 0.000 0.453 45 L N 0.772 122.030 121.223 0.058 0.000 2.093 45 L HA -0.033 4.307 4.340 0.001 0.000 0.208 45 L C 2.685 179.606 176.870 0.084 0.000 1.085 45 L CA 0.828 55.691 54.840 0.038 0.000 0.755 45 L CB -0.371 41.666 42.059 -0.038 0.000 0.904 45 L HN 0.347 nan 8.230 nan 0.000 0.435 46 M N -1.085 118.587 119.600 0.119 0.000 2.254 46 M HA -0.176 4.305 4.480 0.001 0.000 0.265 46 M C 2.278 178.651 176.300 0.121 0.000 1.066 46 M CA 1.567 56.963 55.300 0.160 0.000 1.123 46 M CB -1.124 31.582 32.600 0.176 0.000 1.388 46 M HN 0.285 nan 8.290 nan 0.000 0.425 47 H N -0.296 118.788 119.070 0.023 0.000 2.321 47 H HA -0.088 4.468 4.556 0.000 0.000 0.300 47 H C 2.310 177.607 175.328 -0.052 0.000 1.087 47 H CA 2.431 58.460 56.048 -0.033 0.000 1.319 47 H CB -0.036 29.739 29.762 0.021 0.000 1.379 47 H HN 0.257 nan 8.280 nan 0.000 0.501 48 S N -0.944 114.733 115.700 -0.039 0.000 2.365 48 S HA -0.205 4.265 4.470 0.001 0.000 0.225 48 S C 2.032 176.592 174.600 -0.066 0.000 1.039 48 S CA 1.439 59.599 58.200 -0.067 0.000 1.033 48 S CB -0.734 62.493 63.200 0.044 0.000 0.887 48 S HN 0.517 nan 8.310 nan 0.000 0.447 49 F N 1.864 121.727 119.950 -0.144 0.000 2.146 49 F HA 0.080 4.607 4.527 0.000 0.000 0.298 49 F C 1.776 177.457 175.800 -0.199 0.000 1.096 49 F CA 1.155 59.073 58.000 -0.137 0.000 1.275 49 F CB -0.570 38.369 39.000 -0.101 0.000 1.008 49 F HN 0.226 nan 8.300 nan 0.000 0.480 50 I N 0.065 120.353 120.570 -0.470 0.000 2.226 50 I HA -0.325 3.845 4.170 0.001 0.000 0.245 50 I C 2.383 178.136 176.117 -0.607 0.000 1.100 50 I CA 1.204 62.090 61.300 -0.690 0.000 1.374 50 I CB -0.600 36.911 38.000 -0.814 0.000 1.057 50 I HN 0.155 nan 8.210 nan 0.000 0.413 51 L N 0.472 121.386 121.223 -0.515 0.000 2.079 51 L HA -0.233 4.107 4.340 0.001 0.000 0.210 51 L C 2.591 179.310 176.870 -0.251 0.000 1.081 51 L CA 1.245 55.880 54.840 -0.342 0.000 0.752 51 L CB -0.609 41.264 42.059 -0.310 0.000 0.896 51 L HN 0.194 nan 8.230 nan 0.000 0.433 52 K N 0.673 120.914 120.400 -0.264 0.000 2.057 52 K HA -0.079 4.241 4.320 0.001 0.000 0.206 52 K C 2.065 178.519 176.600 -0.244 0.000 1.050 52 K CA 1.455 57.624 56.287 -0.195 0.000 0.935 52 K CB -0.334 32.096 32.500 -0.117 0.000 0.715 52 K HN 0.190 nan 8.250 nan 0.000 0.439 53 A N 0.896 123.459 122.820 -0.427 0.000 1.883 53 A HA -0.197 4.123 4.320 0.001 0.000 0.217 53 A C 2.286 179.738 177.584 -0.220 0.000 1.186 53 A CA 1.926 53.733 52.037 -0.383 0.000 0.624 53 A CB -0.632 18.022 19.000 -0.576 0.000 0.822 53 A HN 0.397 nan 8.150 nan 0.000 0.444 54 R N 0.083 120.457 120.500 -0.210 0.000 2.073 54 R HA -0.138 4.203 4.340 0.001 0.000 0.234 54 R C 2.574 178.832 176.300 -0.069 0.000 1.134 54 R CA 2.033 58.074 56.100 -0.098 0.000 0.952 54 R CB -0.308 29.961 30.300 -0.051 0.000 0.850 54 R HN 0.670 nan 8.270 nan 0.000 0.433 55 S N -0.862 114.788 115.700 -0.082 0.000 2.402 55 S HA -0.095 4.376 4.470 0.001 0.000 0.229 55 S C 1.841 176.414 174.600 -0.046 0.000 1.021 55 S CA 1.565 59.734 58.200 -0.052 0.000 0.974 55 S CB -0.349 62.821 63.200 -0.051 0.000 0.800 55 S HN 0.328 nan 8.310 nan 0.000 0.484 56 T N 2.354 116.871 114.554 -0.062 0.000 2.708 56 T HA -0.015 4.336 4.350 0.001 0.000 0.266 56 T C 1.899 176.580 174.700 -0.033 0.000 1.037 56 T CA 1.386 63.459 62.100 -0.045 0.000 1.146 56 T CB -0.674 68.162 68.868 -0.053 0.000 0.865 56 T HN 0.278 nan 8.240 nan 0.000 0.435 57 V N 1.604 121.495 119.914 -0.038 0.000 2.282 57 V HA -0.248 3.872 4.120 0.001 0.000 0.249 57 V C 2.609 178.696 176.094 -0.012 0.000 1.057 57 V CA 1.810 64.097 62.300 -0.021 0.000 1.032 57 V CB -0.552 31.260 31.823 -0.019 0.000 0.645 57 V HN 0.411 nan 8.190 nan 0.000 0.447 58 R N -0.452 120.040 120.500 -0.014 0.000 2.115 58 R HA -0.102 4.239 4.340 0.001 0.000 0.226 58 R C 2.018 178.314 176.300 -0.008 0.000 1.100 58 R CA 1.347 57.442 56.100 -0.008 0.000 0.980 58 R CB -0.340 29.956 30.300 -0.007 0.000 0.875 58 R HN 0.520 nan 8.270 nan 0.000 0.445 59 D N 0.668 121.062 120.400 -0.011 0.000 2.178 59 D HA -0.089 4.552 4.640 0.001 0.000 0.202 59 D C 1.830 178.126 176.300 -0.006 0.000 0.974 59 D CA 1.016 55.011 54.000 -0.009 0.000 0.841 59 D CB 0.050 40.844 40.800 -0.011 0.000 0.953 59 D HN 0.235 nan 8.370 nan 0.000 0.478 60 I N -0.022 120.545 120.570 -0.006 0.000 2.286 60 I HA -0.135 4.036 4.170 0.001 0.000 0.245 60 I C 0.476 176.592 176.117 -0.001 0.000 1.104 60 I CA 0.797 62.095 61.300 -0.003 0.000 1.397 60 I CB 0.256 38.254 38.000 -0.003 0.000 1.072 60 I HN -0.150 nan 8.210 nan 0.000 0.417 61 D N -0.506 119.893 120.400 -0.001 0.000 2.375 61 D HA 0.199 4.840 4.640 0.001 0.000 0.241 61 D C -1.610 174.690 176.300 -0.000 0.000 1.361 61 D CA -1.472 52.529 54.000 0.000 0.000 0.995 61 D CB 1.940 42.741 40.800 0.002 0.000 1.312 61 D HN -0.167 nan 8.370 nan 0.000 0.576 62 P HA -0.184 nan 4.420 nan 0.000 0.220 62 P C 0.894 178.195 177.300 0.001 0.000 1.144 62 P CA 1.377 64.477 63.100 -0.000 0.000 0.800 62 P CB 0.109 31.809 31.700 -0.000 0.000 0.772 63 Q N -1.979 117.822 119.800 0.001 0.000 2.319 63 Q HA 0.095 4.436 4.340 0.001 0.000 0.202 63 Q C 0.334 176.336 176.000 0.004 0.000 0.896 63 Q CA 0.099 55.903 55.803 0.002 0.000 0.942 63 Q CB 0.026 28.765 28.738 0.002 0.000 1.083 63 Q HN 0.420 nan 8.270 nan 0.000 0.510 64 N N 1.171 119.874 118.700 0.004 0.000 2.476 64 N HA 0.182 4.922 4.740 0.001 0.000 0.276 64 N C -1.109 174.407 175.510 0.009 0.000 1.204 64 N CA -0.084 52.970 53.050 0.007 0.000 0.974 64 N CB 0.996 39.487 38.487 0.007 0.000 1.204 64 N HN -0.172 nan 8.380 nan 0.000 0.543 65 D N 0.962 121.371 120.400 0.015 0.000 2.990 65 D HA 0.135 4.775 4.640 0.001 0.000 0.227 65 D C -0.733 175.585 176.300 0.030 0.000 1.249 65 D CA -0.496 53.517 54.000 0.021 0.000 0.891 65 D CB 2.191 43.004 40.800 0.022 0.000 1.647 65 D HN 0.357 nan 8.370 nan 0.000 0.530 66 L N 2.292 123.534 121.223 0.031 0.000 2.540 66 L HA 0.061 4.401 4.340 0.001 0.000 0.276 66 L C 1.398 178.315 176.870 0.077 0.000 1.212 66 L CA 1.238 56.103 54.840 0.041 0.000 0.893 66 L CB 0.480 42.550 42.059 0.018 0.000 1.138 66 L HN 0.595 nan 8.230 nan 0.000 0.491 67 T N 1.505 116.121 114.554 0.104 0.000 2.954 67 T HA 0.307 4.657 4.350 0.001 0.000 0.252 67 T C -0.014 174.840 174.700 0.257 0.000 0.983 67 T CA -0.133 62.053 62.100 0.145 0.000 0.941 67 T CB -0.044 68.895 68.868 0.118 0.000 1.141 67 T HN 0.356 nan 8.240 nan 0.000 0.500 68 F N 0.310 120.283 119.950 0.037 0.000 2.690 68 F HA 0.643 5.171 4.527 0.001 0.000 0.311 68 F C -2.539 173.279 175.800 0.029 0.000 1.111 68 F CA -1.381 56.644 58.000 0.042 0.000 1.003 68 F CB 1.410 40.432 39.000 0.036 0.000 1.283 68 F HN 0.004 nan 8.300 nan 0.000 0.442 69 L N 5.467 126.283 121.223 -0.679 0.000 2.408 69 L HA 0.641 4.982 4.340 0.001 0.000 0.268 69 L C -1.035 175.481 176.870 -0.589 0.000 0.986 69 L CA -0.809 53.780 54.840 -0.419 0.000 0.820 69 L CB 2.375 44.279 42.059 -0.257 0.000 1.303 69 L HN 0.682 nan 8.230 nan 0.000 0.411 70 R N 3.535 123.913 120.500 -0.204 0.000 2.476 70 R HA 0.656 4.996 4.340 0.001 0.000 0.305 70 R C -1.701 174.610 176.300 0.018 0.000 0.965 70 R CA -0.600 55.453 56.100 -0.078 0.000 0.867 70 R CB 1.419 31.776 30.300 0.094 0.000 1.176 70 R HN 0.514 nan 8.270 nan 0.000 0.447 71 I N 4.243 124.828 120.570 0.024 0.000 2.382 71 I HA 0.409 4.579 4.170 0.001 0.000 0.285 71 I C 0.061 176.185 176.117 0.012 0.000 1.007 71 I CA -0.403 60.913 61.300 0.027 0.000 1.142 71 I CB 1.550 39.550 38.000 0.001 0.000 1.289 71 I HN 0.400 nan 8.210 nan 0.000 0.453 72 R N 4.892 125.401 120.500 0.014 0.000 2.407 72 R HA 0.787 5.127 4.340 0.001 0.000 0.303 72 R C -0.475 175.825 176.300 -0.001 0.000 0.981 72 R CA -0.216 55.893 56.100 0.014 0.000 0.905 72 R CB 1.360 31.675 30.300 0.025 0.000 1.099 72 R HN 0.824 nan 8.270 nan 0.000 0.459 73 S N 2.282 117.982 115.700 -0.000 0.000 2.740 73 S HA 0.353 4.823 4.470 0.001 0.000 0.300 73 S C 0.388 174.988 174.600 -0.000 0.000 1.147 73 S CA -1.029 57.166 58.200 -0.009 0.000 0.871 73 S CB 1.697 64.886 63.200 -0.017 0.000 1.173 73 S HN 0.541 nan 8.310 nan 0.000 0.510 74 K N 1.030 121.427 120.400 -0.004 0.000 2.063 74 K HA -0.023 4.297 4.320 0.001 0.000 0.208 74 K C 1.498 178.101 176.600 0.005 0.000 1.048 74 K CA 1.503 57.790 56.287 -0.001 0.000 0.928 74 K CB -0.360 32.138 32.500 -0.005 0.000 0.713 74 K HN 0.590 nan 8.250 nan 0.000 0.442 75 K N 0.227 120.631 120.400 0.007 0.000 2.334 75 K HA -0.013 4.307 4.320 0.001 0.000 0.195 75 K C 0.674 177.287 176.600 0.022 0.000 1.045 75 K CA 0.395 56.690 56.287 0.014 0.000 1.004 75 K CB 0.221 32.730 32.500 0.015 0.000 0.837 75 K HN 0.264 nan 8.250 nan 0.000 0.510 76 N N -0.149 118.566 118.700 0.025 0.000 3.449 76 N HA 0.101 4.842 4.740 0.001 0.000 0.312 76 N C -1.786 173.741 175.510 0.028 0.000 1.557 76 N CA -0.859 52.210 53.050 0.031 0.000 0.864 76 N CB 1.211 39.728 38.487 0.050 0.000 1.799 76 N HN -0.101 nan 8.380 nan 0.000 0.554 77 E N -0.461 119.757 120.200 0.029 0.000 2.321 77 E HA 0.592 4.942 4.350 0.001 0.000 0.278 77 E C -1.531 175.083 176.600 0.023 0.000 0.902 77 E CA -0.612 55.805 56.400 0.028 0.000 0.758 77 E CB 1.765 31.485 29.700 0.032 0.000 1.213 77 E HN 0.547 nan 8.360 nan 0.000 0.426 78 I N 4.502 125.085 120.570 0.022 0.000 2.436 78 I HA 0.387 4.557 4.170 0.001 0.000 0.289 78 I C -0.251 175.853 176.117 -0.022 0.000 1.010 78 I CA -0.620 60.687 61.300 0.011 0.000 1.098 78 I CB 1.581 39.611 38.000 0.050 0.000 1.266 78 I HN 0.413 nan 8.210 nan 0.000 0.434 79 M N 5.950 125.524 119.600 -0.044 0.000 2.472 79 M HA 0.648 5.128 4.480 0.001 0.000 0.331 79 M C -1.019 175.179 176.300 -0.171 0.000 1.170 79 M CA -0.929 54.272 55.300 -0.165 0.000 1.009 79 M CB 2.554 35.151 32.600 -0.005 0.000 1.672 79 M HN 0.223 nan 8.290 nan 0.000 0.453 80 V N 1.676 121.378 119.914 -0.353 0.000 2.623 80 V HA 0.785 4.905 4.120 0.001 0.000 0.304 80 V C -0.805 175.198 176.094 -0.151 0.000 1.054 80 V CA -0.809 61.395 62.300 -0.161 0.000 0.882 80 V CB 1.797 33.547 31.823 -0.121 0.000 1.002 80 V HN 0.944 nan 8.190 nan 0.000 0.424 81 A N 6.341 129.223 122.820 0.105 0.000 2.335 81 A HA 0.945 5.265 4.320 0.001 0.000 0.304 81 A C -2.755 174.991 177.584 0.270 0.000 1.118 81 A CA -1.741 50.432 52.037 0.227 0.000 0.757 81 A CB 1.369 20.549 19.000 0.299 0.000 1.188 81 A HN 0.611 nan 8.150 nan 0.000 0.460 87 F N 2.155 122.233 119.950 0.213 0.000 2.507 87 F HA 0.630 5.157 4.527 0.000 0.000 0.325 87 F C -0.487 175.370 175.800 0.096 0.000 1.116 87 F CA -0.861 57.215 58.000 0.127 0.000 0.930 87 F CB 1.751 40.811 39.000 0.100 0.000 1.146 87 F HN 0.271 nan 8.300 nan 0.000 0.447 88 L N 5.151 126.525 121.223 0.253 0.000 2.264 88 L HA 0.615 4.955 4.340 0.001 0.000 0.289 88 L C -0.899 176.049 176.870 0.130 0.000 1.044 88 L CA -0.095 54.839 54.840 0.157 0.000 0.807 88 L CB 0.348 42.486 42.059 0.132 0.000 1.192 88 L HN 0.471 nan 8.230 nan 0.000 0.425 89 I N 5.823 126.444 120.570 0.085 0.000 2.389 89 I HA 0.428 4.598 4.170 0.001 0.000 0.288 89 I C -0.869 175.249 176.117 0.001 0.000 0.999 89 I CA -0.764 60.562 61.300 0.042 0.000 1.129 89 I CB 1.832 39.858 38.000 0.043 0.000 1.288 89 I HN 0.236 nan 8.210 nan 0.000 0.444 90 V N 7.405 127.314 119.914 -0.007 0.000 2.409 90 V HA 0.473 4.594 4.120 0.001 0.000 0.291 90 V C -0.093 175.965 176.094 -0.059 0.000 1.020 90 V CA -0.495 61.792 62.300 -0.022 0.000 0.848 90 V CB 1.786 33.626 31.823 0.027 0.000 0.990 90 V HN 0.472 nan 8.190 nan 0.000 0.430 91 I N 5.663 126.162 120.570 -0.119 0.000 2.377 91 I HA 0.616 4.786 4.170 0.001 0.000 0.293 91 I C 0.056 176.125 176.117 -0.080 0.000 0.987 91 I CA -0.021 61.189 61.300 -0.151 0.000 1.185 91 I CB 1.526 39.308 38.000 -0.364 0.000 1.341 91 I HN 0.838 nan 8.210 nan 0.000 0.455 92 Q N 4.017 123.795 119.800 -0.036 0.000 2.590 92 Q HA 0.500 4.840 4.340 0.001 0.000 0.295 92 Q C -1.461 174.542 176.000 0.005 0.000 0.973 92 Q CA -1.180 54.616 55.803 -0.011 0.000 0.768 92 Q CB 1.121 29.863 28.738 0.007 0.000 1.479 92 Q HN 0.372 nan 8.270 nan 0.000 0.419 93 N N 1.366 120.071 118.700 0.008 0.000 2.416 93 N HA 0.246 4.986 4.740 0.001 0.000 0.246 93 N C -2.238 173.283 175.510 0.018 0.000 1.260 93 N CA -0.907 52.151 53.050 0.013 0.000 0.897 93 N CB -0.194 38.300 38.487 0.012 0.000 1.110 93 N HN 0.419 nan 8.380 nan 0.000 0.439 94 P HA 0.000 nan 4.420 nan 0.000 0.216 94 P CA 0.000 63.113 63.100 0.021 0.000 0.800 94 P CB 0.000 31.710 31.700 0.017 0.000 0.726