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 3if4_1_A DATA FIRST_RESID -1 DATA SEQUENCE QGXKQEFVAA IEIDGTGRIH VTPGESQFPY IYREAXEVSW NESTRSLHSP DATA SEQUENCE VPREWSYAQW LQQIFAAASE QGVKLVLGPN TRWVNVPNEL RAELTHAAAA 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 -1 Q C 0.000 175.994 176.000 -0.011 0.000 1.003 -1 Q CA 0.000 55.797 55.803 -0.010 0.000 1.022 -1 Q CB 0.000 28.733 28.738 -0.009 0.000 1.108 3 Q N 2.793 122.567 119.800 -0.043 0.000 2.293 3 Q HA 0.188 4.527 4.340 -0.000 0.000 0.251 3 Q C -1.183 174.757 176.000 -0.099 0.000 0.930 3 Q CA 0.101 55.858 55.803 -0.077 0.000 0.893 3 Q CB 1.137 29.808 28.738 -0.111 0.000 1.215 3 Q HN 0.617 nan 8.270 nan 0.000 0.425 4 E N 3.015 123.149 120.200 -0.109 0.000 2.352 4 E HA 0.250 4.600 4.350 -0.000 0.000 0.280 4 E C -1.541 175.021 176.600 -0.064 0.000 0.930 4 E CA -0.673 55.686 56.400 -0.068 0.000 0.765 4 E CB 0.879 30.607 29.700 0.046 0.000 1.219 4 E HN 0.430 nan 8.360 nan 0.000 0.434 5 F N 1.922 121.906 119.950 0.056 0.000 2.429 5 F HA 0.192 4.719 4.527 -0.000 0.000 0.348 5 F C 0.382 176.224 175.800 0.070 0.000 1.109 5 F CA -0.263 57.770 58.000 0.054 0.000 1.232 5 F CB 1.154 40.181 39.000 0.045 0.000 1.157 5 F HN 0.182 nan 8.300 nan 0.000 0.564 6 V N 4.821 124.924 119.914 0.314 0.000 2.455 6 V HA 0.205 4.325 4.120 -0.000 0.000 0.273 6 V C 0.882 177.077 176.094 0.169 0.000 1.045 6 V CA 0.164 62.587 62.300 0.207 0.000 0.976 6 V CB 0.665 32.583 31.823 0.158 0.000 0.993 6 V HN 0.999 nan 8.190 nan 0.000 0.475 7 A N 4.480 127.385 122.820 0.143 0.000 1.970 7 A HA 0.602 4.922 4.320 -0.000 0.000 0.216 7 A C 1.042 178.665 177.584 0.066 0.000 1.170 7 A CA 1.118 53.209 52.037 0.090 0.000 0.645 7 A CB 0.070 19.124 19.000 0.090 0.000 0.816 7 A HN 1.244 nan 8.150 nan 0.000 0.447 8 A N -0.795 122.074 122.820 0.081 0.000 2.589 8 A HA 0.599 4.919 4.320 -0.000 0.000 0.296 8 A C -1.309 176.322 177.584 0.078 0.000 1.062 8 A CA -0.463 51.612 52.037 0.063 0.000 0.686 8 A CB 0.852 19.877 19.000 0.043 0.000 1.282 8 A HN 0.121 nan 8.150 nan 0.000 0.404 9 I N 1.416 122.025 120.570 0.065 0.000 2.406 9 I HA 0.584 4.754 4.170 -0.000 0.000 0.290 9 I C -0.118 176.036 176.117 0.063 0.000 0.999 9 I CA -0.118 61.227 61.300 0.074 0.000 1.124 9 I CB 1.386 39.424 38.000 0.064 0.000 1.289 9 I HN 0.941 nan 8.210 nan 0.000 0.441 10 E N 6.755 127.007 120.200 0.087 0.000 2.290 10 E HA 0.513 4.863 4.350 -0.000 0.000 0.274 10 E C -1.679 174.986 176.600 0.108 0.000 0.889 10 E CA -0.576 55.860 56.400 0.060 0.000 0.760 10 E CB 2.239 31.938 29.700 -0.002 0.000 1.206 10 E HN 0.512 nan 8.360 nan 0.000 0.419 11 I N 4.873 125.486 120.570 0.071 0.000 2.304 11 I HA 0.177 4.347 4.170 -0.000 0.000 0.291 11 I C 0.176 176.323 176.117 0.050 0.000 1.018 11 I CA -0.699 60.653 61.300 0.085 0.000 1.260 11 I CB 0.608 38.640 38.000 0.053 0.000 1.390 11 I HN 0.613 nan 8.210 nan 0.000 0.475 12 D N 4.833 125.277 120.400 0.074 0.000 2.447 12 D HA 0.091 4.731 4.640 -0.000 0.000 0.265 12 D C 1.410 177.707 176.300 -0.005 0.000 1.250 12 D CA -0.476 53.515 54.000 -0.015 0.000 1.046 12 D CB 0.471 41.232 40.800 -0.065 0.000 1.095 12 D HN 0.513 nan 8.370 nan 0.000 0.555 13 G N -1.820 106.963 108.800 -0.028 0.000 2.471 13 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.219 13 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.219 13 G C 1.319 176.211 174.900 -0.012 0.000 1.125 13 G CA 1.069 46.156 45.100 -0.021 0.000 0.775 13 G HN 0.583 nan 8.290 nan 0.000 0.548 14 T N -0.757 113.792 114.554 -0.007 0.000 3.107 14 T HA 0.382 4.732 4.350 -0.000 0.000 0.249 14 T C 1.776 176.479 174.700 0.005 0.000 1.096 14 T CA 1.236 63.332 62.100 -0.006 0.000 1.012 14 T CB -0.341 68.519 68.868 -0.014 0.000 0.977 14 T HN 0.996 nan 8.240 nan 0.000 0.527 15 G N 1.587 110.398 108.800 0.018 0.000 2.176 15 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.232 15 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.232 15 G C 0.114 175.036 174.900 0.037 0.000 0.986 15 G CA -0.292 44.823 45.100 0.025 0.000 0.643 15 G HN 0.562 nan 8.290 nan 0.000 0.522 16 R N -0.054 120.475 120.500 0.047 0.000 2.490 16 R HA 0.580 4.920 4.340 -0.000 0.000 0.280 16 R C 0.297 176.648 176.300 0.085 0.000 1.077 16 R CA -0.272 55.848 56.100 0.033 0.000 1.065 16 R CB 1.269 31.545 30.300 -0.040 0.000 1.003 16 R HN 0.380 nan 8.270 nan 0.000 0.470 17 I N 2.125 122.716 120.570 0.035 0.000 2.353 17 I HA 0.171 4.341 4.170 -0.000 0.000 0.293 17 I C -0.732 175.393 176.117 0.013 0.000 0.992 17 I CA -0.623 60.722 61.300 0.075 0.000 1.268 17 I CB 0.561 38.593 38.000 0.054 0.000 1.387 17 I HN 0.555 nan 8.210 nan 0.000 0.478 18 H N 5.054 124.159 119.070 0.059 0.000 2.466 18 H HA 0.524 5.080 4.556 -0.000 0.000 0.338 18 H C -0.922 174.445 175.328 0.065 0.000 1.091 18 H CA -0.443 55.651 56.048 0.076 0.000 1.207 18 H CB 1.963 31.747 29.762 0.037 0.000 1.466 18 H HN 0.274 nan 8.280 nan 0.000 0.493 19 V N 3.772 123.786 119.914 0.168 0.000 2.378 19 V HA 0.247 4.367 4.120 -0.000 0.000 0.288 19 V C -0.141 176.059 176.094 0.177 0.000 1.016 19 V CA -0.700 61.684 62.300 0.140 0.000 0.840 19 V CB 1.492 33.371 31.823 0.092 0.000 0.994 19 V HN 0.848 nan 8.190 nan 0.000 0.431 20 T N 8.034 122.688 114.554 0.166 0.000 2.781 20 T HA 0.377 4.727 4.350 -0.000 0.000 0.305 20 T C -2.522 172.308 174.700 0.216 0.000 1.001 20 T CA -1.179 61.030 62.100 0.182 0.000 0.950 20 T CB 1.309 70.247 68.868 0.117 0.000 0.955 20 T HN 0.391 nan 8.240 nan 0.000 0.471 21 P HA 0.199 nan 4.420 nan 0.000 0.272 21 P C 1.213 178.658 177.300 0.242 0.000 1.230 21 P CA -0.274 63.008 63.100 0.302 0.000 0.788 21 P CB 0.528 32.496 31.700 0.447 0.000 0.949 22 G N 1.449 110.375 108.800 0.210 0.000 2.422 22 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.218 22 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.218 22 G C 0.730 175.717 174.900 0.145 0.000 1.140 22 G CA 0.827 46.032 45.100 0.175 0.000 0.775 22 G HN 0.725 nan 8.290 nan 0.000 0.545 23 E N -1.852 118.430 120.200 0.137 0.000 2.652 23 E HA 0.143 4.493 4.350 -0.000 0.000 0.197 23 E C 0.439 177.062 176.600 0.037 0.000 0.936 23 E CA -0.198 56.253 56.400 0.085 0.000 1.638 23 E CB 0.067 29.801 29.700 0.056 0.000 1.884 23 E HN 0.130 nan 8.360 nan 0.000 1.005 24 S N 1.696 117.400 115.700 0.007 0.000 2.592 24 S HA 0.197 4.667 4.470 -0.000 0.000 0.271 24 S C -0.179 174.225 174.600 -0.327 0.000 1.326 24 S CA -0.472 57.592 58.200 -0.226 0.000 1.024 24 S CB 0.854 63.837 63.200 -0.362 0.000 0.921 24 S HN 0.296 nan 8.310 nan 0.000 0.527 25 Q N 0.185 119.579 119.800 -0.677 0.000 2.345 25 Q HA 0.628 4.968 4.340 -0.000 0.000 0.268 25 Q C -1.645 173.450 176.000 -1.508 0.000 1.054 25 Q CA -0.724 54.490 55.803 -0.982 0.000 0.835 25 Q CB 1.000 29.480 28.738 -0.429 0.000 1.339 25 Q HN 0.555 nan 8.270 nan 0.000 0.447 26 F N 1.211 120.078 119.950 -1.805 0.000 2.542 26 F HA 0.350 4.877 4.527 -0.000 0.000 0.323 26 F C -2.040 173.282 175.800 -0.797 0.000 1.411 26 F CA -2.063 55.348 58.000 -0.981 0.000 1.124 26 F CB 1.321 39.989 39.000 -0.554 0.000 1.331 26 F HN 0.518 nan 8.300 nan 0.000 0.560 27 P HA -0.208 nan 4.420 nan 0.000 0.216 27 P C 0.962 178.452 177.300 0.316 0.000 1.150 27 P CA 1.632 64.690 63.100 -0.069 0.000 0.843 27 P CB 0.054 31.661 31.700 -0.155 0.000 0.787 28 Y N -1.921 118.343 120.300 -0.060 0.000 2.524 28 Y HA 0.199 4.749 4.550 -0.000 0.000 0.266 28 Y C 1.825 177.550 175.900 -0.292 0.000 1.180 28 Y CA -1.497 56.460 58.100 -0.238 0.000 1.244 28 Y CB -1.133 37.189 38.460 -0.229 0.000 1.125 28 Y HN -0.121 nan 8.280 nan 0.000 0.524 29 I N 0.360 120.989 120.570 0.099 0.000 2.248 29 I HA -0.355 3.815 4.170 -0.000 0.000 0.248 29 I C 2.465 178.588 176.117 0.010 0.000 1.107 29 I CA 1.676 63.015 61.300 0.066 0.000 1.373 29 I CB -0.472 37.601 38.000 0.121 0.000 1.055 29 I HN 0.347 nan 8.210 nan 0.000 0.418 30 Y N 0.168 120.518 120.300 0.084 0.000 2.315 30 Y HA -0.144 4.406 4.550 0.000 0.000 0.288 30 Y C 2.223 178.125 175.900 0.004 0.000 1.154 30 Y CA 1.094 59.215 58.100 0.036 0.000 1.229 30 Y CB -1.314 37.171 38.460 0.043 0.000 0.980 30 Y HN 0.024 nan 8.280 nan 0.000 0.540 31 R N 0.719 120.811 120.500 -0.681 0.000 2.285 31 R HA -0.077 4.263 4.340 -0.000 0.000 0.213 31 R C 1.202 177.391 176.300 -0.185 0.000 1.068 31 R CA 0.893 56.706 56.100 -0.478 0.000 1.004 31 R CB -0.185 29.728 30.300 -0.645 0.000 0.873 31 R HN 0.474 nan 8.270 nan 0.000 0.467 32 E N 0.538 120.669 120.200 -0.115 0.000 2.482 32 E HA 0.079 4.429 4.350 -0.000 0.000 0.196 32 E C 0.847 177.432 176.600 -0.025 0.000 1.047 32 E CA 0.500 56.867 56.400 -0.055 0.000 0.869 32 E CB 0.053 29.729 29.700 -0.040 0.000 0.836 32 E HN 0.295 nan 8.360 nan 0.000 0.520 36 V N 1.333 121.247 119.914 -0.001 0.000 2.539 36 V HA 0.629 4.749 4.120 -0.000 0.000 0.292 36 V C 0.425 176.491 176.094 -0.047 0.000 1.045 36 V CA -0.278 61.994 62.300 -0.047 0.000 0.945 36 V CB 1.857 33.651 31.823 -0.049 0.000 0.993 36 V HN 0.079 nan 8.190 nan 0.000 0.464 37 S N 2.715 118.293 115.700 -0.204 0.000 2.634 37 S HA 0.583 5.053 4.470 -0.000 0.000 0.296 37 S C -1.336 173.193 174.600 -0.119 0.000 1.104 37 S CA -0.655 57.436 58.200 -0.181 0.000 0.920 37 S CB 2.219 65.209 63.200 -0.351 0.000 1.111 37 S HN 0.846 nan 8.310 nan 0.000 0.493 38 W N 3.187 124.451 121.300 -0.059 0.000 2.532 38 W HA 0.404 5.064 4.660 -0.000 0.000 0.321 38 W C -1.248 175.356 176.519 0.142 0.000 1.037 38 W CA -0.436 56.950 57.345 0.069 0.000 1.220 38 W CB 1.051 30.618 29.460 0.177 0.000 1.361 38 W HN 0.649 nan 8.180 nan 0.000 0.468 39 N N 4.626 123.108 118.700 -0.362 0.000 2.501 39 N HA -0.013 4.727 4.740 -0.000 0.000 0.245 39 N C 0.571 175.708 175.510 -0.622 0.000 0.974 39 N CA 0.162 53.058 53.050 -0.256 0.000 0.941 39 N CB 1.576 40.078 38.487 0.026 0.000 1.122 39 N HN 0.548 nan 8.380 nan 0.000 0.507 40 E N 2.251 122.239 120.200 -0.353 0.000 2.204 40 E HA -0.117 4.233 4.350 -0.000 0.000 0.194 40 E C 1.590 178.121 176.600 -0.116 0.000 0.989 40 E CA 1.355 57.645 56.400 -0.183 0.000 0.824 40 E CB 0.091 29.881 29.700 0.150 0.000 0.756 40 E HN 0.655 nan 8.360 nan 0.000 0.477 41 S N -1.247 114.395 115.700 -0.096 0.000 2.428 41 S HA -0.120 4.350 4.470 -0.000 0.000 0.230 41 S C 1.934 176.481 174.600 -0.089 0.000 1.014 41 S CA 1.419 59.582 58.200 -0.061 0.000 0.957 41 S CB -0.641 62.533 63.200 -0.043 0.000 0.784 41 S HN 0.347 nan 8.310 nan 0.000 0.499 42 T N -1.822 112.643 114.554 -0.148 0.000 3.054 42 T HA 0.371 4.721 4.350 -0.000 0.000 0.255 42 T C 0.392 174.973 174.700 -0.200 0.000 1.035 42 T CA -0.544 61.469 62.100 -0.145 0.000 0.941 42 T CB -0.511 68.270 68.868 -0.145 0.000 1.026 42 T HN 0.384 nan 8.240 nan 0.000 0.533 43 R N 1.560 121.849 120.500 -0.351 0.000 3.158 43 R HA -0.139 4.201 4.340 -0.000 0.000 0.244 43 R C -0.611 175.310 176.300 -0.633 0.000 0.900 43 R CA 0.727 56.504 56.100 -0.538 0.000 0.618 43 R CB -2.287 28.020 30.300 0.012 0.000 1.061 43 R HN 0.791 nan 8.270 nan 0.000 0.471 44 S N -0.870 114.327 115.700 -0.837 0.000 2.549 44 S HA 0.677 5.147 4.470 -0.000 0.000 0.280 44 S C -0.103 174.449 174.600 -0.079 0.000 1.109 44 S CA -1.277 56.791 58.200 -0.220 0.000 0.905 44 S CB 2.171 65.427 63.200 0.094 0.000 1.081 44 S HN 0.195 nan 8.310 nan 0.000 0.477 45 L N 3.201 124.563 121.223 0.232 0.000 2.371 45 L HA 0.631 4.971 4.340 -0.000 0.000 0.272 45 L C 0.154 177.040 176.870 0.026 0.000 1.124 45 L CA -0.258 54.683 54.840 0.167 0.000 0.816 45 L CB 0.358 42.484 42.059 0.111 0.000 1.129 45 L HN 1.014 nan 8.230 nan 0.000 0.448 46 H N -0.478 118.531 119.070 -0.100 0.000 3.008 46 H HA 0.637 5.193 4.556 -0.000 0.000 0.354 46 H C -0.667 174.558 175.328 -0.172 0.000 1.252 46 H CA -0.979 54.884 56.048 -0.307 0.000 1.117 46 H CB 0.941 30.210 29.762 -0.822 0.000 1.857 46 H HN 0.491 nan 8.280 nan 0.000 0.547 47 S N 0.527 116.240 115.700 0.022 0.000 2.686 47 S HA 0.619 5.089 4.470 -0.000 0.000 0.270 47 S C -2.393 172.290 174.600 0.139 0.000 1.194 47 S CA -1.182 57.045 58.200 0.045 0.000 0.990 47 S CB 1.055 64.269 63.200 0.024 0.000 1.029 47 S HN 0.623 nan 8.310 nan 0.000 0.560 48 P HA 0.304 nan 4.420 nan 0.000 0.279 48 P C -0.723 176.605 177.300 0.046 0.000 1.282 48 P CA -0.812 62.335 63.100 0.079 0.000 0.788 48 P CB 0.172 31.906 31.700 0.058 0.000 1.139 49 V N 2.252 122.181 119.914 0.025 0.000 2.655 49 V HA 0.101 4.221 4.120 -0.000 0.000 0.300 49 V C -1.524 174.580 176.094 0.016 0.000 1.044 49 V CA -0.846 61.461 62.300 0.011 0.000 1.095 49 V CB -0.488 31.332 31.823 -0.006 0.000 0.952 49 V HN 0.637 nan 8.190 nan 0.000 0.485 50 P HA 0.319 nan 4.420 nan 0.000 0.271 50 P C -0.797 176.513 177.300 0.017 0.000 1.233 50 P CA -0.346 62.770 63.100 0.027 0.000 0.789 50 P CB 0.533 32.249 31.700 0.027 0.000 0.951 51 R N -0.973 119.546 120.500 0.032 0.000 2.736 51 R HA 0.302 4.642 4.340 -0.000 0.000 0.250 51 R C -0.978 175.358 176.300 0.060 0.000 1.098 51 R CA -0.863 55.247 56.100 0.017 0.000 0.978 51 R CB 0.752 31.032 30.300 -0.033 0.000 1.263 51 R HN 0.327 nan 8.270 nan 0.000 0.460 52 E N 2.381 122.613 120.200 0.053 0.000 2.408 52 E HA -0.030 4.320 4.350 -0.000 0.000 0.259 52 E C -0.624 176.066 176.600 0.150 0.000 1.110 52 E CA -0.444 56.019 56.400 0.105 0.000 0.929 52 E CB 0.954 30.700 29.700 0.077 0.000 0.971 52 E HN 0.426 nan 8.360 nan 0.000 0.438 53 W N 2.071 123.392 121.300 0.035 0.000 2.303 53 W HA 0.120 4.780 4.660 0.000 0.000 0.318 53 W C -0.463 176.061 176.519 0.008 0.000 1.362 53 W CA 0.195 57.571 57.345 0.052 0.000 1.234 53 W CB 1.133 30.581 29.460 -0.021 0.000 1.248 53 W HN 0.316 nan 8.180 nan 0.000 0.546 54 S N 5.306 120.740 115.700 -0.443 0.000 2.672 54 S HA 0.247 4.717 4.470 -0.000 0.000 0.291 54 S C 0.186 174.571 174.600 -0.359 0.000 1.145 54 S CA -0.598 57.436 58.200 -0.277 0.000 1.013 54 S CB 0.706 63.810 63.200 -0.161 0.000 1.017 54 S HN 0.416 nan 8.310 nan 0.000 0.487 55 Y N 3.357 123.631 120.300 -0.044 0.000 2.181 55 Y HA -0.046 4.504 4.550 -0.000 0.000 0.288 55 Y C 2.644 178.553 175.900 0.015 0.000 1.146 55 Y CA 1.815 59.942 58.100 0.046 0.000 1.164 55 Y CB -0.656 37.896 38.460 0.153 0.000 0.982 55 Y HN 0.856 nan 8.280 nan 0.000 0.515 56 A N 0.085 122.984 122.820 0.131 0.000 1.865 56 A HA -0.313 4.007 4.320 -0.000 0.000 0.217 56 A C 2.136 179.683 177.584 -0.061 0.000 1.191 56 A CA 2.163 54.222 52.037 0.037 0.000 0.623 56 A CB -0.882 18.136 19.000 0.029 0.000 0.826 56 A HN 0.549 nan 8.150 nan 0.000 0.444 57 Q N -1.788 117.927 119.800 -0.142 0.000 2.061 57 Q HA -0.253 4.087 4.340 -0.000 0.000 0.204 57 Q C 2.012 177.814 176.000 -0.331 0.000 0.984 57 Q CA 1.843 57.481 55.803 -0.275 0.000 0.846 57 Q CB -0.291 28.208 28.738 -0.400 0.000 0.902 57 Q HN 0.867 nan 8.270 nan 0.000 0.421 58 W N 0.786 121.912 121.300 -0.290 0.000 2.363 58 W HA -0.160 4.500 4.660 -0.000 0.000 0.296 58 W C 2.101 178.553 176.519 -0.112 0.000 1.212 58 W CA 0.632 57.823 57.345 -0.257 0.000 1.260 58 W CB -0.207 29.010 29.460 -0.406 0.000 1.131 58 W HN 0.193 nan 8.180 nan 0.000 0.530 59 L N 0.377 121.661 121.223 0.102 0.000 2.046 59 L HA -0.267 4.073 4.340 -0.000 0.000 0.208 59 L C 2.392 179.161 176.870 -0.168 0.000 1.077 59 L CA 1.892 56.717 54.840 -0.025 0.000 0.747 59 L CB -0.602 41.380 42.059 -0.127 0.000 0.896 59 L HN 0.021 nan 8.230 nan 0.000 0.432 60 Q N -0.898 118.788 119.800 -0.189 0.000 2.124 60 Q HA -0.298 4.042 4.340 -0.000 0.000 0.202 60 Q C 2.224 178.198 176.000 -0.043 0.000 0.977 60 Q CA 1.823 57.528 55.803 -0.163 0.000 0.850 60 Q CB -0.176 28.470 28.738 -0.154 0.000 0.901 60 Q HN 0.528 nan 8.270 nan 0.000 0.429 61 Q N 1.018 120.768 119.800 -0.083 0.000 2.084 61 Q HA -0.152 4.188 4.340 -0.000 0.000 0.202 61 Q C 1.755 177.818 176.000 0.105 0.000 0.978 61 Q CA 1.503 57.267 55.803 -0.065 0.000 0.844 61 Q CB -0.149 28.429 28.738 -0.267 0.000 0.898 61 Q HN 0.418 nan 8.270 nan 0.000 0.426 62 I N -0.490 120.203 120.570 0.206 0.000 2.179 62 I HA -0.232 3.938 4.170 -0.000 0.000 0.242 62 I C 1.612 177.921 176.117 0.321 0.000 1.088 62 I CA 0.818 62.281 61.300 0.272 0.000 1.357 62 I CB -0.309 37.877 38.000 0.310 0.000 1.051 62 I HN 0.191 nan 8.210 nan 0.000 0.409 63 F N 1.155 121.124 119.950 0.031 0.000 2.171 63 F HA -0.194 4.333 4.527 -0.000 0.000 0.300 63 F C 2.600 178.402 175.800 0.003 0.000 1.090 63 F CA 1.079 59.086 58.000 0.011 0.000 1.293 63 F CB -1.194 37.808 39.000 0.004 0.000 1.013 63 F HN 0.025 nan 8.300 nan 0.000 0.486 64 A N -0.261 122.674 122.820 0.191 0.000 1.930 64 A HA 0.018 4.338 4.320 -0.000 0.000 0.217 64 A C 2.460 180.081 177.584 0.061 0.000 1.175 64 A CA 1.590 53.681 52.037 0.090 0.000 0.627 64 A CB -1.196 17.828 19.000 0.040 0.000 0.815 64 A HN 0.275 nan 8.150 nan 0.000 0.443 65 A N -0.041 122.824 122.820 0.075 0.000 1.902 65 A HA 0.165 4.485 4.320 -0.000 0.000 0.217 65 A C 2.484 180.091 177.584 0.038 0.000 1.181 65 A CA 2.021 54.093 52.037 0.059 0.000 0.623 65 A CB -0.972 18.078 19.000 0.084 0.000 0.818 65 A HN 1.037 nan 8.150 nan 0.000 0.443 66 A N 0.204 123.043 122.820 0.032 0.000 1.933 66 A HA -0.078 4.242 4.320 -0.000 0.000 0.218 66 A C 2.497 180.068 177.584 -0.022 0.000 1.175 66 A CA 2.243 54.272 52.037 -0.013 0.000 0.628 66 A CB -0.886 18.074 19.000 -0.067 0.000 0.814 66 A HN 1.018 nan 8.150 nan 0.000 0.444 67 S N -0.392 115.304 115.700 -0.007 0.000 2.423 67 S HA -0.124 4.346 4.470 -0.000 0.000 0.231 67 S C 1.526 176.124 174.600 -0.003 0.000 1.014 67 S CA 1.222 59.417 58.200 -0.009 0.000 0.965 67 S CB -0.317 62.889 63.200 0.010 0.000 0.785 67 S HN 0.521 nan 8.310 nan 0.000 0.495 68 E N 1.497 121.700 120.200 0.005 0.000 2.204 68 E HA -0.041 4.309 4.350 -0.000 0.000 0.194 68 E C 1.379 177.979 176.600 0.000 0.000 0.989 68 E CA 0.827 57.229 56.400 0.004 0.000 0.824 68 E CB -0.252 29.454 29.700 0.010 0.000 0.756 68 E HN 0.764 nan 8.360 nan 0.000 0.477 69 Q N -0.476 119.322 119.800 -0.003 0.000 2.211 69 Q HA 0.250 4.590 4.340 -0.000 0.000 0.231 69 Q C 0.303 176.294 176.000 -0.015 0.000 0.865 69 Q CA 0.214 56.013 55.803 -0.007 0.000 0.997 69 Q CB 0.793 29.529 28.738 -0.005 0.000 1.101 69 Q HN 0.282 nan 8.270 nan 0.000 0.468 70 G N 0.333 109.123 108.800 -0.016 0.000 2.160 70 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.244 70 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.244 70 G C -0.158 174.723 174.900 -0.031 0.000 1.022 70 G CA 0.022 45.110 45.100 -0.020 0.000 0.741 70 G HN 0.249 nan 8.290 nan 0.000 0.508 71 V N 0.198 120.086 119.914 -0.043 0.000 2.482 71 V HA 0.477 4.597 4.120 -0.000 0.000 0.295 71 V C 0.263 176.301 176.094 -0.093 0.000 1.026 71 V CA -0.925 61.335 62.300 -0.067 0.000 0.856 71 V CB 1.913 33.689 31.823 -0.078 0.000 1.001 71 V HN 0.375 nan 8.190 nan 0.000 0.424 72 K N 5.884 126.229 120.400 -0.090 0.000 2.266 72 K HA 0.539 4.859 4.320 -0.000 0.000 0.274 72 K C -0.689 175.803 176.600 -0.180 0.000 1.090 72 K CA -0.479 55.745 56.287 -0.104 0.000 0.925 72 K CB 0.489 32.960 32.500 -0.049 0.000 1.225 72 K HN 0.629 nan 8.250 nan 0.000 0.458 73 L N 4.465 125.468 121.223 -0.367 0.000 2.417 73 L HA 0.302 4.642 4.340 -0.000 0.000 0.268 73 L C -0.036 176.596 176.870 -0.397 0.000 1.158 73 L CA -0.592 53.909 54.840 -0.564 0.000 0.819 73 L CB 1.191 42.550 42.059 -1.168 0.000 1.112 73 L HN 0.445 nan 8.230 nan 0.000 0.458 74 V N 1.013 120.811 119.914 -0.193 0.000 2.971 74 V HA 0.517 4.637 4.120 -0.000 0.000 0.309 74 V C -0.546 175.588 176.094 0.068 0.000 1.130 74 V CA -1.009 61.310 62.300 0.030 0.000 0.964 74 V CB 1.899 33.737 31.823 0.026 0.000 1.029 74 V HN 0.535 nan 8.190 nan 0.000 0.427 75 L N 2.997 124.316 121.223 0.160 0.000 2.350 75 L HA 0.827 5.167 4.340 -0.000 0.000 0.275 75 L C 0.911 177.843 176.870 0.102 0.000 1.099 75 L CA 0.271 55.192 54.840 0.134 0.000 0.808 75 L CB 1.226 43.410 42.059 0.209 0.000 1.149 75 L HN 1.031 nan 8.230 nan 0.000 0.442 76 G N 1.545 110.394 108.800 0.081 0.000 2.600 76 G HA2 0.519 4.479 3.960 -0.000 0.000 0.303 76 G HA3 0.519 4.479 3.960 -0.000 0.000 0.303 76 G C -2.330 172.635 174.900 0.109 0.000 1.253 76 G CA -1.039 44.106 45.100 0.075 0.000 0.974 76 G HN 0.381 nan 8.290 nan 0.000 0.483 77 P HA -0.054 nan 4.420 nan 0.000 0.220 77 P C 0.951 178.313 177.300 0.103 0.000 1.148 77 P CA 0.994 64.154 63.100 0.100 0.000 0.803 77 P CB 0.176 31.916 31.700 0.066 0.000 0.782 78 N N -2.042 116.702 118.700 0.073 0.000 2.322 78 N HA 0.017 4.757 4.740 -0.000 0.000 0.194 78 N C -0.230 175.309 175.510 0.048 0.000 1.126 78 N CA 0.156 53.241 53.050 0.058 0.000 0.845 78 N CB -0.376 38.129 38.487 0.031 0.000 0.976 78 N HN -0.014 nan 8.380 nan 0.000 0.475 79 T N 1.610 116.200 114.554 0.059 0.000 2.829 79 T HA 0.034 4.384 4.350 -0.000 0.000 0.293 79 T C 0.497 175.154 174.700 -0.071 0.000 0.970 79 T CA 0.251 62.318 62.100 -0.055 0.000 1.168 79 T CB 0.368 69.180 68.868 -0.095 0.000 0.911 79 T HN 0.112 nan 8.240 nan 0.000 0.535 80 R N 2.497 122.904 120.500 -0.156 0.000 2.265 80 R HA 0.239 4.579 4.340 -0.000 0.000 0.314 80 R C -1.007 175.177 176.300 -0.193 0.000 1.053 80 R CA -0.425 55.639 56.100 -0.059 0.000 0.931 80 R CB 0.747 31.030 30.300 -0.028 0.000 1.024 80 R HN 0.586 nan 8.270 nan 0.000 0.457 81 W N 3.290 124.599 121.300 0.014 0.000 2.329 81 W HA 0.355 5.015 4.660 -0.000 0.000 0.312 81 W C -0.683 175.837 176.519 0.002 0.000 1.054 81 W CA -0.591 56.760 57.345 0.009 0.000 1.245 81 W CB 1.282 30.745 29.460 0.005 0.000 1.255 81 W HN 0.119 nan 8.180 nan 0.000 0.436 82 V N 4.484 124.493 119.914 0.160 0.000 2.334 82 V HA 0.188 4.308 4.120 -0.000 0.000 0.281 82 V C 0.423 176.568 176.094 0.085 0.000 1.016 82 V CA -0.911 61.448 62.300 0.097 0.000 0.832 82 V CB 1.077 32.927 31.823 0.046 0.000 0.999 82 V HN 0.720 nan 8.190 nan 0.000 0.439 83 N N 3.722 122.466 118.700 0.072 0.000 2.776 83 N HA -0.163 4.577 4.740 -0.000 0.000 0.249 83 N C -0.640 174.894 175.510 0.040 0.000 1.111 83 N CA 0.839 53.914 53.050 0.043 0.000 0.711 83 N CB -0.682 37.820 38.487 0.025 0.000 1.065 83 N HN 0.456 nan 8.380 nan 0.000 0.556 84 V N 1.445 121.409 119.914 0.083 0.000 2.313 84 V HA 0.435 4.554 4.120 -0.000 0.000 0.278 84 V C -1.711 174.387 176.094 0.007 0.000 1.017 84 V CA -1.291 61.053 62.300 0.073 0.000 0.823 84 V CB 1.329 33.303 31.823 0.252 0.000 1.010 84 V HN 0.096 nan 8.190 nan 0.000 0.443 85 P HA 0.126 nan 4.420 nan 0.000 0.267 85 P C 0.992 178.242 177.300 -0.084 0.000 1.201 85 P CA 0.229 63.303 63.100 -0.044 0.000 0.775 85 P CB 0.556 32.237 31.700 -0.031 0.000 0.854 86 N N 0.843 119.490 118.700 -0.090 0.000 2.036 86 N HA -0.286 4.454 4.740 -0.000 0.000 0.199 86 N C 1.595 177.028 175.510 -0.128 0.000 1.036 86 N CA 1.388 54.364 53.050 -0.124 0.000 0.870 86 N CB -0.178 38.255 38.487 -0.089 0.000 1.055 86 N HN 0.646 nan 8.380 nan 0.000 0.436 87 E N 0.666 120.818 120.200 -0.080 0.000 2.028 87 E HA -0.182 4.168 4.350 -0.000 0.000 0.191 87 E C 2.104 178.669 176.600 -0.059 0.000 0.988 87 E CA 0.669 57.031 56.400 -0.063 0.000 0.799 87 E CB -0.058 29.622 29.700 -0.033 0.000 0.755 87 E HN 0.169 nan 8.360 nan 0.000 0.447 88 L N 1.944 123.143 121.223 -0.040 0.000 2.081 88 L HA -0.211 4.128 4.340 -0.000 0.000 0.212 88 L C 2.435 179.277 176.870 -0.046 0.000 1.080 88 L CA 1.745 56.576 54.840 -0.014 0.000 0.754 88 L CB -0.644 41.402 42.059 -0.022 0.000 0.893 88 L HN 0.085 nan 8.230 nan 0.000 0.433 89 R N -0.569 119.838 120.500 -0.154 0.000 2.081 89 R HA -0.117 4.223 4.340 -0.000 0.000 0.235 89 R C 2.074 178.156 176.300 -0.364 0.000 1.131 89 R CA 1.400 57.257 56.100 -0.405 0.000 0.960 89 R CB -0.437 29.489 30.300 -0.622 0.000 0.856 89 R HN 0.534 nan 8.270 nan 0.000 0.436 90 A N 0.721 123.411 122.820 -0.217 0.000 1.858 90 A HA -0.189 4.131 4.320 -0.000 0.000 0.216 90 A C 2.054 179.621 177.584 -0.028 0.000 1.190 90 A CA 1.576 53.538 52.037 -0.125 0.000 0.617 90 A CB -0.555 18.389 19.000 -0.094 0.000 0.827 90 A HN 0.486 nan 8.150 nan 0.000 0.443 91 E N -0.322 119.871 120.200 -0.011 0.000 2.110 91 E HA -0.145 4.205 4.350 -0.000 0.000 0.193 91 E C 1.917 178.572 176.600 0.092 0.000 0.988 91 E CA 0.940 57.364 56.400 0.040 0.000 0.804 91 E CB -0.177 29.544 29.700 0.034 0.000 0.745 91 E HN 0.631 nan 8.360 nan 0.000 0.458 92 L N 0.076 121.359 121.223 0.099 0.000 2.093 92 L HA -0.138 4.202 4.340 -0.000 0.000 0.208 92 L C 2.531 179.511 176.870 0.183 0.000 1.085 92 L CA 1.218 56.156 54.840 0.163 0.000 0.755 92 L CB -0.392 41.846 42.059 0.298 0.000 0.904 92 L HN 0.200 nan 8.230 nan 0.000 0.435 93 T N -2.050 112.615 114.554 0.185 0.000 2.708 93 T HA -0.248 4.102 4.350 -0.000 0.000 0.266 93 T C 1.887 176.662 174.700 0.125 0.000 1.037 93 T CA 1.300 63.515 62.100 0.193 0.000 1.146 93 T CB -0.331 68.604 68.868 0.111 0.000 0.865 93 T HN 0.403 nan 8.240 nan 0.000 0.435 94 H N 0.995 120.081 119.070 0.026 0.000 2.389 94 H HA 0.107 4.663 4.556 -0.000 0.000 0.299 94 H C 2.343 177.667 175.328 -0.007 0.000 1.081 94 H CA 1.416 57.469 56.048 0.009 0.000 1.345 94 H CB -0.187 29.574 29.762 -0.002 0.000 1.393 94 H HN 0.347 nan 8.280 nan 0.000 0.520 95 A N 0.856 123.714 122.820 0.063 0.000 1.972 95 A HA -0.027 4.293 4.320 -0.000 0.000 0.219 95 A C 2.576 180.071 177.584 -0.149 0.000 1.169 95 A CA 1.409 53.428 52.037 -0.031 0.000 0.635 95 A CB -0.744 18.246 19.000 -0.017 0.000 0.810 95 A HN 0.533 nan 8.150 nan 0.000 0.446 96 A N -0.815 121.915 122.820 -0.151 0.000 2.067 96 A HA 0.407 4.727 4.320 -0.000 0.000 0.217 96 A C 2.253 179.801 177.584 -0.060 0.000 1.156 96 A CA 1.445 53.363 52.037 -0.198 0.000 0.683 96 A CB -0.487 18.435 19.000 -0.131 0.000 0.808 96 A HN 0.830 nan 8.150 nan 0.000 0.455 97 A N -0.107 122.651 122.820 -0.104 0.000 1.911 97 A HA 0.595 4.915 4.320 -0.000 0.000 0.212 97 A C 1.644 179.135 177.584 -0.156 0.000 1.189 97 A CA 0.946 52.917 52.037 -0.111 0.000 0.639 97 A CB -0.810 18.103 19.000 -0.146 0.000 0.839 97 A HN 0.834 nan 8.150 nan 0.000 0.449 98 A N 0.000 122.659 122.820 -0.269 0.000 2.254 98 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 98 A CA 0.000 51.916 52.037 -0.202 0.000 0.836 98 A CB 0.000 18.851 19.000 -0.249 0.000 0.831 98 A HN 0.000 nan 8.150 nan 0.000 0.486