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 3bpd_1_F DATA FIRST_RESID 0 DATA SEQUENCE SLKGLRRLVL DVLKPHEPKT IVFALKLSEL ENVDGVNIHL SEIDQATENI DATA SEQUENCE KITILGNNLD YEQIKGVIED XGGVIHSVDE VVAGKIIVES VE 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.604 174.600 0.006 0.000 1.055 0 S CA 0.000 58.203 58.200 0.005 0.000 1.107 0 S CB 0.000 63.203 63.200 0.005 0.000 0.593 1 L N 5.889 127.115 121.223 0.006 0.000 2.597 1 L HA 0.369 4.709 4.340 0.000 0.000 0.271 1 L C 0.526 177.400 176.870 0.006 0.000 1.157 1 L CA 0.450 55.294 54.840 0.006 0.000 0.928 1 L CB -0.536 41.526 42.059 0.006 0.000 1.216 1 L HN 0.701 nan 8.230 nan 0.000 0.481 2 K N 2.080 122.485 120.400 0.008 0.000 2.617 2 K HA 0.785 5.105 4.320 0.000 0.000 0.293 2 K C 0.004 176.610 176.600 0.010 0.000 1.034 2 K CA -0.342 55.950 56.287 0.008 0.000 0.884 2 K CB 1.498 34.002 32.500 0.007 0.000 1.541 2 K HN 0.520 nan 8.250 nan 0.000 0.409 3 G N 0.381 109.187 108.800 0.010 0.000 2.593 3 G HA2 -0.211 3.750 3.960 0.000 0.000 0.237 3 G HA3 -0.211 3.750 3.960 0.000 0.000 0.237 3 G C -0.706 174.202 174.900 0.013 0.000 1.312 3 G CA -0.200 44.908 45.100 0.013 0.000 0.896 3 G HN 0.567 nan 8.290 nan 0.000 0.574 4 L N 1.042 122.277 121.223 0.020 0.000 2.416 4 L HA 0.370 4.710 4.340 0.000 0.000 0.272 4 L C 1.809 178.694 176.870 0.025 0.000 1.161 4 L CA -0.259 54.595 54.840 0.023 0.000 0.845 4 L CB 0.768 42.851 42.059 0.041 0.000 1.119 4 L HN 0.626 nan 8.230 nan 0.000 0.464 5 R N 1.866 122.379 120.500 0.020 0.000 2.412 5 R HA 0.285 4.625 4.340 0.000 0.000 0.212 5 R C 0.259 176.573 176.300 0.023 0.000 0.878 5 R CA 0.063 56.175 56.100 0.020 0.000 1.022 5 R CB 0.916 31.224 30.300 0.013 0.000 1.265 5 R HN 0.562 nan 8.270 nan 0.000 0.620 6 R N 0.333 120.847 120.500 0.024 0.000 2.566 6 R HA 0.480 4.820 4.340 0.000 0.000 0.271 6 R C -1.729 174.590 176.300 0.032 0.000 1.071 6 R CA -0.423 55.693 56.100 0.028 0.000 0.915 6 R CB 1.485 31.796 30.300 0.019 0.000 1.228 6 R HN -0.093 nan 8.270 nan 0.000 0.449 7 L N 3.368 124.619 121.223 0.047 0.000 2.401 7 L HA 0.604 4.944 4.340 0.000 0.000 0.266 7 L C -0.949 175.954 176.870 0.056 0.000 0.991 7 L CA -1.161 53.713 54.840 0.057 0.000 0.818 7 L CB 2.516 44.638 42.059 0.106 0.000 1.321 7 L HN 0.280 nan 8.230 nan 0.000 0.413 8 V N 4.394 124.337 119.914 0.048 0.000 2.326 8 V HA 0.418 4.538 4.120 0.000 0.000 0.281 8 V C -0.164 175.966 176.094 0.060 0.000 1.015 8 V CA -0.317 62.011 62.300 0.046 0.000 0.823 8 V CB 1.600 33.440 31.823 0.028 0.000 1.009 8 V HN 0.480 nan 8.190 nan 0.000 0.436 9 L N 3.747 125.014 121.223 0.074 0.000 2.295 9 L HA 0.564 4.904 4.340 0.000 0.000 0.285 9 L C -0.245 176.664 176.870 0.064 0.000 1.035 9 L CA -0.572 54.320 54.840 0.086 0.000 0.806 9 L CB 1.777 43.904 42.059 0.113 0.000 1.214 9 L HN 0.520 nan 8.230 nan 0.000 0.426 10 D N 3.273 123.713 120.400 0.066 0.000 2.347 10 D HA 0.370 5.011 4.640 0.000 0.000 0.235 10 D C -0.917 175.390 176.300 0.011 0.000 1.149 10 D CA -0.096 53.936 54.000 0.053 0.000 0.850 10 D CB 1.339 42.190 40.800 0.086 0.000 1.061 10 D HN 0.080 nan 8.370 nan 0.000 0.487 11 V N 4.569 124.452 119.914 -0.052 0.000 2.604 11 V HA 0.433 4.554 4.120 0.000 0.000 0.305 11 V C -0.304 175.644 176.094 -0.243 0.000 1.043 11 V CA -1.017 61.195 62.300 -0.146 0.000 0.888 11 V CB 1.722 33.498 31.823 -0.079 0.000 0.995 11 V HN 0.536 nan 8.190 nan 0.000 0.429 12 L N 5.563 126.536 121.223 -0.418 0.000 2.334 12 L HA 0.831 5.171 4.340 0.000 0.000 0.276 12 L C -0.445 176.306 176.870 -0.199 0.000 1.014 12 L CA 0.141 54.779 54.840 -0.337 0.000 0.815 12 L CB 1.365 43.120 42.059 -0.506 0.000 1.268 12 L HN 0.847 nan 8.230 nan 0.000 0.428 13 K N 4.245 124.570 120.400 -0.126 0.000 2.575 13 K HA 0.656 4.976 4.320 0.000 0.000 0.279 13 K C -3.151 173.437 176.600 -0.020 0.000 0.969 13 K CA -1.638 54.605 56.287 -0.073 0.000 0.868 13 K CB 1.880 34.283 32.500 -0.161 0.000 1.457 13 K HN 0.280 nan 8.250 nan 0.000 0.426 14 P HA 0.052 nan 4.420 nan 0.000 0.274 14 P C 0.019 177.376 177.300 0.095 0.000 1.256 14 P CA -0.047 63.060 63.100 0.012 0.000 0.795 14 P CB 0.386 32.085 31.700 -0.002 0.000 1.038 15 H N -1.611 117.446 119.070 -0.022 0.000 2.422 15 H HA -0.032 4.524 4.556 0.000 0.000 0.298 15 H C 0.521 175.846 175.328 -0.004 0.000 1.098 15 H CA 0.667 56.698 56.048 -0.028 0.000 1.315 15 H CB 0.386 30.137 29.762 -0.018 0.000 1.382 15 H HN 0.390 nan 8.280 nan 0.000 0.523 16 E N 0.866 121.156 120.200 0.150 0.000 2.195 16 E HA 0.264 4.614 4.350 0.000 0.000 0.271 16 E C -2.294 174.411 176.600 0.175 0.000 0.923 16 E CA -2.041 54.438 56.400 0.133 0.000 0.790 16 E CB 1.859 31.616 29.700 0.095 0.000 1.155 16 E HN 0.111 nan 8.360 nan 0.000 0.402 17 P HA 0.112 nan 4.420 nan 0.000 0.273 17 P C -0.376 177.067 177.300 0.238 0.000 1.250 17 P CA -0.285 62.950 63.100 0.225 0.000 0.793 17 P CB 0.698 32.523 31.700 0.208 0.000 1.011 18 K N -0.262 120.229 120.400 0.152 0.000 2.276 18 K HA 0.068 4.389 4.320 0.000 0.000 0.259 18 K C 1.552 178.226 176.600 0.123 0.000 1.001 18 K CA 0.359 56.696 56.287 0.083 0.000 0.927 18 K CB -0.008 32.521 32.500 0.049 0.000 0.969 18 K HN 0.526 nan 8.250 nan 0.000 0.490 19 T N -1.317 113.232 114.554 -0.009 0.000 2.833 19 T HA -0.171 4.180 4.350 0.000 0.000 0.269 19 T C 1.826 176.589 174.700 0.104 0.000 1.054 19 T CA 1.521 63.605 62.100 -0.026 0.000 1.135 19 T CB -0.621 68.180 68.868 -0.112 0.000 0.869 19 T HN 0.722 nan 8.240 nan 0.000 0.466 20 I N -0.099 120.515 120.570 0.072 0.000 2.700 20 I HA -0.027 4.143 4.170 0.000 0.000 0.261 20 I C 2.002 178.177 176.117 0.096 0.000 1.219 20 I CA 0.735 62.077 61.300 0.069 0.000 1.463 20 I CB -0.640 37.383 38.000 0.039 0.000 1.092 20 I HN 0.096 nan 8.210 nan 0.000 0.452 21 V N 0.554 120.556 119.914 0.147 0.000 2.599 21 V HA -0.104 4.017 4.120 0.000 0.000 0.245 21 V C 2.288 178.446 176.094 0.107 0.000 1.046 21 V CA 1.346 63.711 62.300 0.108 0.000 1.065 21 V CB -0.811 31.072 31.823 0.100 0.000 0.703 21 V HN 0.271 nan 8.190 nan 0.000 0.464 22 F N 1.447 121.392 119.950 -0.009 0.000 2.095 22 F HA -0.147 4.380 4.527 0.000 0.000 0.298 22 F C 2.503 178.299 175.800 -0.007 0.000 1.104 22 F CA 1.470 59.464 58.000 -0.010 0.000 1.232 22 F CB -1.143 37.850 39.000 -0.011 0.000 0.987 22 F HN 0.089 nan 8.300 nan 0.000 0.475 23 A N 0.435 123.375 122.820 0.199 0.000 1.851 23 A HA -0.187 4.133 4.320 0.000 0.000 0.216 23 A C 2.308 179.926 177.584 0.058 0.000 1.195 23 A CA 1.873 53.974 52.037 0.106 0.000 0.622 23 A CB -1.258 17.790 19.000 0.080 0.000 0.831 23 A HN 0.355 nan 8.150 nan 0.000 0.444 24 L N -0.688 120.562 121.223 0.045 0.000 1.978 24 L HA -0.279 4.061 4.340 0.000 0.000 0.218 24 L C 2.678 179.546 176.870 -0.003 0.000 1.075 24 L CA 1.840 56.690 54.840 0.017 0.000 0.767 24 L CB -0.551 41.515 42.059 0.012 0.000 0.890 24 L HN 0.248 nan 8.230 nan 0.000 0.434 25 K N 0.152 120.536 120.400 -0.026 0.000 2.063 25 K HA -0.137 4.183 4.320 0.000 0.000 0.208 25 K C 2.108 178.683 176.600 -0.042 0.000 1.048 25 K CA 1.453 57.706 56.287 -0.056 0.000 0.928 25 K CB -0.713 31.714 32.500 -0.122 0.000 0.713 25 K HN 0.306 nan 8.250 nan 0.000 0.442 26 L N 1.428 122.638 121.223 -0.022 0.000 2.093 26 L HA -0.146 4.194 4.340 0.000 0.000 0.208 26 L C 2.458 179.330 176.870 0.004 0.000 1.085 26 L CA 1.397 56.234 54.840 -0.005 0.000 0.755 26 L CB -0.497 41.579 42.059 0.028 0.000 0.904 26 L HN 0.223 nan 8.230 nan 0.000 0.435 27 S N -0.973 114.733 115.700 0.011 0.000 2.447 27 S HA -0.157 4.313 4.470 0.000 0.000 0.233 27 S C 1.552 176.154 174.600 0.003 0.000 1.006 27 S CA 0.815 59.022 58.200 0.011 0.000 0.957 27 S CB -0.264 62.946 63.200 0.016 0.000 0.773 27 S HN 0.486 nan 8.310 nan 0.000 0.507 28 E N 0.580 120.777 120.200 -0.005 0.000 2.481 28 E HA 0.239 4.589 4.350 0.000 0.000 0.195 28 E C 0.042 176.636 176.600 -0.010 0.000 1.047 28 E CA -0.213 56.181 56.400 -0.008 0.000 0.867 28 E CB -0.085 29.606 29.700 -0.015 0.000 0.858 28 E HN 0.538 nan 8.360 nan 0.000 0.513 29 L N 2.360 123.576 121.223 -0.011 0.000 2.483 29 L HA -0.005 4.336 4.340 0.000 0.000 0.275 29 L C 0.779 177.647 176.870 -0.004 0.000 1.220 29 L CA 0.085 54.919 54.840 -0.011 0.000 0.833 29 L CB 0.418 42.470 42.059 -0.011 0.000 1.102 29 L HN 0.062 nan 8.230 nan 0.000 0.490 30 E N 2.919 123.117 120.200 -0.004 0.000 2.338 30 E HA 0.062 4.412 4.350 0.000 0.000 0.272 30 E C 0.048 176.651 176.600 0.004 0.000 1.029 30 E CA -0.024 56.376 56.400 -0.000 0.000 0.872 30 E CB 0.619 30.318 29.700 -0.001 0.000 1.015 30 E HN 0.644 nan 8.360 nan 0.000 0.417 31 N N -0.373 118.331 118.700 0.006 0.000 2.994 31 N HA -0.151 4.589 4.740 0.000 0.000 0.221 31 N C -0.792 174.725 175.510 0.013 0.000 0.900 31 N CA 0.160 53.215 53.050 0.010 0.000 1.008 31 N CB -0.358 38.136 38.487 0.012 0.000 1.053 31 N HN 0.160 nan 8.380 nan 0.000 0.580 32 V N 1.695 121.616 119.914 0.011 0.000 2.385 32 V HA 0.105 4.225 4.120 0.000 0.000 0.269 32 V C 0.706 176.808 176.094 0.013 0.000 1.043 32 V CA 0.089 62.398 62.300 0.015 0.000 0.906 32 V CB 1.522 33.353 31.823 0.014 0.000 0.995 32 V HN 0.117 nan 8.190 nan 0.000 0.467 33 D N 3.607 124.016 120.400 0.015 0.000 2.194 33 D HA 0.171 4.811 4.640 0.000 0.000 0.204 33 D C 0.882 177.191 176.300 0.014 0.000 0.964 33 D CA 1.413 55.421 54.000 0.013 0.000 0.846 33 D CB 0.608 41.416 40.800 0.013 0.000 0.962 33 D HN 0.723 nan 8.370 nan 0.000 0.490 34 G N -1.273 107.538 108.800 0.018 0.000 2.466 34 G HA2 0.464 4.425 3.960 0.000 0.000 0.291 34 G HA3 0.464 4.425 3.960 0.000 0.000 0.291 34 G C -1.888 173.028 174.900 0.026 0.000 1.460 34 G CA -0.536 44.576 45.100 0.020 0.000 0.791 34 G HN -0.065 nan 8.290 nan 0.000 0.505 35 V N 1.138 121.070 119.914 0.030 0.000 2.808 35 V HA 0.624 4.744 4.120 0.000 0.000 0.308 35 V C -0.968 175.150 176.094 0.041 0.000 1.099 35 V CA -1.122 61.201 62.300 0.039 0.000 0.920 35 V CB 2.095 33.945 31.823 0.045 0.000 1.014 35 V HN 0.819 nan 8.190 nan 0.000 0.425 36 N N 4.347 123.074 118.700 0.045 0.000 2.399 36 N HA 0.546 5.286 4.740 0.000 0.000 0.284 36 N C -1.541 174.005 175.510 0.060 0.000 1.025 36 N CA -0.365 52.714 53.050 0.049 0.000 0.885 36 N CB 1.839 40.351 38.487 0.042 0.000 1.339 36 N HN 0.681 nan 8.380 nan 0.000 0.487 37 I N 3.056 123.661 120.570 0.059 0.000 2.382 37 I HA 0.159 4.330 4.170 0.000 0.000 0.286 37 I C -0.494 175.660 176.117 0.061 0.000 1.002 37 I CA -0.788 60.542 61.300 0.049 0.000 1.135 37 I CB 1.085 39.098 38.000 0.022 0.000 1.288 37 I HN 0.535 nan 8.210 nan 0.000 0.448 38 H N 6.512 125.569 119.070 -0.021 0.000 2.467 38 H HA 0.439 4.995 4.556 0.000 0.000 0.326 38 H C -1.072 174.232 175.328 -0.040 0.000 1.094 38 H CA -0.662 55.372 56.048 -0.024 0.000 1.253 38 H CB 1.567 31.320 29.762 -0.015 0.000 1.439 38 H HN 0.459 nan 8.280 nan 0.000 0.479 39 L N 4.576 125.407 121.223 -0.654 0.000 2.315 39 L HA 0.247 4.588 4.340 0.000 0.000 0.283 39 L C 0.343 176.888 176.870 -0.543 0.000 1.089 39 L CA 0.684 55.246 54.840 -0.463 0.000 0.833 39 L CB 0.694 42.561 42.059 -0.320 0.000 1.170 39 L HN 0.788 nan 8.230 nan 0.000 0.442 40 S N 3.392 118.953 115.700 -0.232 0.000 2.404 40 S HA 0.141 4.611 4.470 0.000 0.000 0.223 40 S C 0.301 174.866 174.600 -0.058 0.000 1.040 40 S CA 0.481 58.639 58.200 -0.070 0.000 0.957 40 S CB -0.000 63.214 63.200 0.024 0.000 0.826 40 S HN 0.773 nan 8.310 nan 0.000 0.491 41 E N -0.407 119.749 120.200 -0.073 0.000 2.401 41 E HA 0.322 4.672 4.350 0.000 0.000 0.283 41 E C -2.011 174.554 176.600 -0.058 0.000 1.053 41 E CA -0.432 55.937 56.400 -0.051 0.000 0.842 41 E CB 0.928 30.619 29.700 -0.015 0.000 1.222 41 E HN 0.087 nan 8.360 nan 0.000 0.429 42 I N 3.089 123.625 120.570 -0.057 0.000 2.377 42 I HA 0.381 4.551 4.170 0.000 0.000 0.293 42 I C -0.146 175.975 176.117 0.006 0.000 0.987 42 I CA -0.706 60.558 61.300 -0.060 0.000 1.185 42 I CB 1.401 39.326 38.000 -0.125 0.000 1.341 42 I HN 0.472 nan 8.210 nan 0.000 0.455 43 D N 2.991 123.440 120.400 0.082 0.000 2.627 43 D HA 0.148 4.788 4.640 0.000 0.000 0.259 43 D C 0.702 177.105 176.300 0.171 0.000 1.164 43 D CA -0.503 53.556 54.000 0.099 0.000 1.087 43 D CB 0.885 41.730 40.800 0.075 0.000 1.217 43 D HN 0.502 nan 8.370 nan 0.000 0.630 44 Q N -0.038 119.818 119.800 0.093 0.000 2.047 44 Q HA -0.203 4.137 4.340 0.000 0.000 0.211 44 Q C 0.363 176.375 176.000 0.021 0.000 1.005 44 Q CA 2.423 58.263 55.803 0.060 0.000 0.866 44 Q CB -0.046 28.699 28.738 0.011 0.000 0.938 44 Q HN 0.408 nan 8.270 nan 0.000 0.414 45 A N -0.694 122.045 122.820 -0.135 0.000 2.573 45 A HA 0.363 4.683 4.320 0.000 0.000 0.269 45 A C -0.400 176.865 177.584 -0.533 0.000 0.901 45 A CA -0.167 51.484 52.037 -0.643 0.000 1.066 45 A CB 1.158 19.947 19.000 -0.353 0.000 1.221 45 A HN 0.215 nan 8.150 nan 0.000 0.483 46 T N -0.250 114.296 114.554 -0.013 0.000 2.843 46 T HA 0.564 4.914 4.350 0.000 0.000 0.302 46 T C -1.817 173.006 174.700 0.205 0.000 1.232 46 T CA -0.319 61.852 62.100 0.119 0.000 1.009 46 T CB 1.601 70.489 68.868 0.033 0.000 1.254 46 T HN 0.378 nan 8.240 nan 0.000 0.504 47 E N 1.735 121.983 120.200 0.079 0.000 2.340 47 E HA 0.420 4.770 4.350 0.000 0.000 0.273 47 E C -1.187 175.375 176.600 -0.062 0.000 0.891 47 E CA -1.081 55.310 56.400 -0.016 0.000 0.757 47 E CB 1.668 31.317 29.700 -0.085 0.000 1.231 47 E HN 0.361 nan 8.360 nan 0.000 0.439 48 N N 2.629 121.292 118.700 -0.061 0.000 2.408 48 N HA 0.472 5.212 4.740 0.000 0.000 0.280 48 N C -0.697 174.763 175.510 -0.083 0.000 1.002 48 N CA -0.308 52.706 53.050 -0.060 0.000 0.907 48 N CB 1.520 40.004 38.487 -0.007 0.000 1.161 48 N HN 0.474 nan 8.380 nan 0.000 0.488 49 I N -1.760 118.753 120.570 -0.096 0.000 2.730 49 I HA 0.598 4.768 4.170 0.000 0.000 0.298 49 I C -0.729 175.375 176.117 -0.023 0.000 1.089 49 I CA -1.051 60.195 61.300 -0.090 0.000 1.041 49 I CB 2.292 40.197 38.000 -0.160 0.000 1.235 49 I HN -0.079 nan 8.210 nan 0.000 0.423 50 K N 5.119 125.545 120.400 0.044 0.000 2.240 50 K HA 0.643 4.963 4.320 0.000 0.000 0.271 50 K C -1.090 175.551 176.600 0.068 0.000 1.018 50 K CA -0.251 56.082 56.287 0.077 0.000 0.874 50 K CB 1.281 33.858 32.500 0.129 0.000 1.098 50 K HN 0.584 nan 8.250 nan 0.000 0.458 51 I N 2.949 123.552 120.570 0.054 0.000 2.339 51 I HA 0.268 4.438 4.170 0.000 0.000 0.290 51 I C -0.355 175.799 176.117 0.061 0.000 0.994 51 I CA -0.560 60.776 61.300 0.060 0.000 1.191 51 I CB 2.014 40.055 38.000 0.068 0.000 1.343 51 I HN 0.439 nan 8.210 nan 0.000 0.458 52 T N 7.338 121.926 114.554 0.055 0.000 2.772 52 T HA 0.589 4.939 4.350 0.000 0.000 0.288 52 T C -0.175 174.553 174.700 0.047 0.000 0.994 52 T CA -0.307 61.821 62.100 0.046 0.000 0.951 52 T CB 0.834 69.722 68.868 0.033 0.000 0.933 52 T HN 0.267 nan 8.240 nan 0.000 0.447 53 I N 4.048 124.648 120.570 0.050 0.000 2.406 53 I HA 0.479 4.649 4.170 0.000 0.000 0.290 53 I C -0.820 175.321 176.117 0.039 0.000 0.999 53 I CA -1.028 60.301 61.300 0.047 0.000 1.124 53 I CB 1.697 39.732 38.000 0.058 0.000 1.289 53 I HN 0.312 nan 8.210 nan 0.000 0.441 54 L N 5.956 127.198 121.223 0.032 0.000 2.334 54 L HA 1.012 5.352 4.340 0.000 0.000 0.273 54 L C 0.048 176.933 176.870 0.024 0.000 1.013 54 L CA 0.282 55.137 54.840 0.026 0.000 0.816 54 L CB 1.724 43.795 42.059 0.020 0.000 1.278 54 L HN 0.788 nan 8.230 nan 0.000 0.431 55 G N 2.843 111.656 108.800 0.022 0.000 2.336 55 G HA2 0.100 4.060 3.960 0.000 0.000 0.286 55 G HA3 0.100 4.060 3.960 0.000 0.000 0.286 55 G C -1.974 172.937 174.900 0.018 0.000 1.269 55 G CA -0.705 44.406 45.100 0.020 0.000 0.873 55 G HN 0.797 nan 8.290 nan 0.000 0.494 56 N N -0.195 118.516 118.700 0.018 0.000 2.258 56 N HA 0.395 5.135 4.740 0.000 0.000 0.299 56 N C 0.161 175.682 175.510 0.019 0.000 1.047 56 N CA -0.331 52.729 53.050 0.016 0.000 0.814 56 N CB 1.312 39.806 38.487 0.012 0.000 1.413 56 N HN 0.695 nan 8.380 nan 0.000 0.478 57 N N 2.250 120.962 118.700 0.019 0.000 2.707 57 N HA -0.186 4.555 4.740 0.000 0.000 0.253 57 N C -1.010 174.517 175.510 0.029 0.000 0.998 57 N CA 0.427 53.490 53.050 0.022 0.000 0.751 57 N CB -0.971 37.526 38.487 0.017 0.000 0.920 57 N HN 0.481 nan 8.380 nan 0.000 0.539 58 L N -0.390 120.856 121.223 0.037 0.000 2.483 58 L HA 0.066 4.406 4.340 0.000 0.000 0.276 58 L C 0.903 177.811 176.870 0.063 0.000 1.213 58 L CA 0.175 55.044 54.840 0.048 0.000 0.843 58 L CB 0.236 42.333 42.059 0.062 0.000 1.107 58 L HN 0.290 nan 8.230 nan 0.000 0.487 59 D N 1.225 121.659 120.400 0.057 0.000 2.467 59 D HA 0.020 4.660 4.640 0.000 0.000 0.220 59 D C 0.567 176.916 176.300 0.082 0.000 1.103 59 D CA -0.380 53.658 54.000 0.063 0.000 0.886 59 D CB 0.596 41.413 40.800 0.028 0.000 1.025 59 D HN 0.411 nan 8.370 nan 0.000 0.514 60 Y N 4.319 124.624 120.300 0.009 0.000 2.081 60 Y HA -0.270 4.280 4.550 0.000 0.000 0.280 60 Y C 1.696 177.602 175.900 0.011 0.000 1.163 60 Y CA 1.892 59.999 58.100 0.012 0.000 1.135 60 Y CB 0.242 38.710 38.460 0.013 0.000 0.970 60 Y HN 0.408 nan 8.280 nan 0.000 0.498 61 E N 0.232 120.387 120.200 -0.075 0.000 2.070 61 E HA -0.327 4.023 4.350 0.000 0.000 0.197 61 E C 2.221 178.718 176.600 -0.171 0.000 1.004 61 E CA 1.702 58.010 56.400 -0.153 0.000 0.805 61 E CB -0.688 28.998 29.700 -0.022 0.000 0.744 61 E HN 0.705 nan 8.360 nan 0.000 0.451 62 Q N 0.358 120.100 119.800 -0.096 0.000 2.061 62 Q HA -0.165 4.175 4.340 0.000 0.000 0.204 62 Q C 2.364 178.297 176.000 -0.112 0.000 0.984 62 Q CA 1.324 57.078 55.803 -0.081 0.000 0.846 62 Q CB -0.142 28.571 28.738 -0.042 0.000 0.902 62 Q HN 0.280 nan 8.270 nan 0.000 0.421 63 I N 0.572 121.062 120.570 -0.134 0.000 2.226 63 I HA -0.277 3.894 4.170 0.000 0.000 0.245 63 I C 2.607 178.609 176.117 -0.192 0.000 1.100 63 I CA 1.261 62.484 61.300 -0.128 0.000 1.374 63 I CB -0.307 37.644 38.000 -0.081 0.000 1.057 63 I HN 0.232 nan 8.210 nan 0.000 0.413 64 K N 1.190 121.374 120.400 -0.360 0.000 2.097 64 K HA -0.141 4.179 4.320 0.000 0.000 0.206 64 K C 2.113 178.608 176.600 -0.175 0.000 1.049 64 K CA 1.476 57.561 56.287 -0.336 0.000 0.933 64 K CB -0.318 31.862 32.500 -0.532 0.000 0.717 64 K HN 0.360 nan 8.250 nan 0.000 0.442 65 G N 0.876 109.581 108.800 -0.157 0.000 2.459 65 G HA2 -0.241 3.719 3.960 0.000 0.000 0.217 65 G HA3 -0.241 3.719 3.960 0.000 0.000 0.217 65 G C 1.491 176.332 174.900 -0.099 0.000 1.183 65 G CA 1.161 46.198 45.100 -0.104 0.000 0.776 65 G HN 0.195 nan 8.290 nan 0.000 0.552 66 V N 1.379 121.229 119.914 -0.107 0.000 2.255 66 V HA -0.215 3.905 4.120 0.000 0.000 0.247 66 V C 2.814 178.816 176.094 -0.154 0.000 1.051 66 V CA 1.829 64.053 62.300 -0.126 0.000 1.018 66 V CB -0.558 31.197 31.823 -0.114 0.000 0.641 66 V HN 0.403 nan 8.190 nan 0.000 0.445 67 I N -0.104 120.411 120.570 -0.092 0.000 2.163 67 I HA -0.285 3.885 4.170 0.000 0.000 0.243 67 I C 2.578 178.699 176.117 0.008 0.000 1.085 67 I CA 1.907 63.206 61.300 -0.003 0.000 1.347 67 I CB -0.452 37.592 38.000 0.074 0.000 1.044 67 I HN 0.421 nan 8.210 nan 0.000 0.408 68 E N 0.212 120.397 120.200 -0.024 0.000 2.208 68 E HA -0.096 4.254 4.350 0.000 0.000 0.193 68 E C 0.477 177.058 176.600 -0.032 0.000 0.988 68 E CA 0.320 56.714 56.400 -0.010 0.000 0.828 68 E CB 0.050 29.738 29.700 -0.020 0.000 0.763 68 E HN 0.447 nan 8.360 nan 0.000 0.478 72 G N -0.276 108.674 108.800 0.250 0.000 2.504 72 G HA2 0.602 4.562 3.960 0.000 0.000 0.288 72 G HA3 0.602 4.562 3.960 0.000 0.000 0.288 72 G C -0.878 174.069 174.900 0.079 0.000 1.182 72 G CA -0.286 44.924 45.100 0.183 0.000 0.894 72 G HN 0.908 nan 8.290 nan 0.000 0.521 73 V N 1.353 121.267 119.914 0.000 0.000 2.709 73 V HA 0.523 4.644 4.120 0.000 0.000 0.308 73 V C -0.472 175.589 176.094 -0.054 0.000 1.062 73 V CA -1.022 61.274 62.300 -0.006 0.000 0.901 73 V CB 1.702 33.535 31.823 0.017 0.000 1.003 73 V HN 0.597 nan 8.190 nan 0.000 0.425 74 I N 6.907 127.498 120.570 0.035 0.000 2.308 74 I HA 0.309 4.479 4.170 0.000 0.000 0.293 74 I C 1.111 177.324 176.117 0.161 0.000 1.078 74 I CA -0.004 61.339 61.300 0.072 0.000 1.292 74 I CB 0.515 38.591 38.000 0.126 0.000 1.423 74 I HN 0.791 nan 8.210 nan 0.000 0.493 75 H N 3.508 122.611 119.070 0.054 0.000 2.436 75 H HA 0.017 4.573 4.556 0.000 0.000 0.294 75 H C 0.556 175.911 175.328 0.044 0.000 1.048 75 H CA 0.388 56.461 56.048 0.043 0.000 1.353 75 H CB 0.487 30.268 29.762 0.031 0.000 1.414 75 H HN 0.680 nan 8.280 nan 0.000 0.536 76 S N -0.531 115.277 115.700 0.181 0.000 2.586 76 S HA 0.229 4.699 4.470 0.000 0.000 0.277 76 S C -1.226 173.428 174.600 0.091 0.000 1.131 76 S CA -1.125 57.142 58.200 0.111 0.000 0.848 76 S CB 1.568 64.820 63.200 0.086 0.000 1.091 76 S HN -0.088 nan 8.310 nan 0.000 0.453 77 V N 3.098 123.047 119.914 0.059 0.000 2.334 77 V HA 0.314 4.434 4.120 0.000 0.000 0.267 77 V C 0.025 176.131 176.094 0.021 0.000 1.040 77 V CA -0.299 62.024 62.300 0.037 0.000 0.866 77 V CB 0.747 32.553 31.823 -0.029 0.000 1.019 77 V HN 0.964 nan 8.190 nan 0.000 0.468 78 D N 2.927 123.345 120.400 0.030 0.000 2.289 78 D HA 0.079 4.719 4.640 0.000 0.000 0.207 78 D C 0.732 177.037 176.300 0.008 0.000 0.966 78 D CA 0.768 54.780 54.000 0.020 0.000 0.868 78 D CB 0.888 41.703 40.800 0.026 0.000 0.943 78 D HN 0.657 nan 8.370 nan 0.000 0.514 79 E N -0.110 120.094 120.200 0.007 0.000 2.363 79 E HA 0.397 4.747 4.350 0.000 0.000 0.281 79 E C -1.790 174.808 176.600 -0.004 0.000 0.953 79 E CA -0.514 55.885 56.400 -0.000 0.000 0.778 79 E CB 2.678 32.380 29.700 0.004 0.000 1.220 79 E HN -0.292 nan 8.360 nan 0.000 0.431 80 V N 2.277 122.183 119.914 -0.013 0.000 2.760 80 V HA 0.540 4.660 4.120 0.000 0.000 0.309 80 V C -0.771 175.316 176.094 -0.012 0.000 1.077 80 V CA -0.834 61.455 62.300 -0.019 0.000 0.910 80 V CB 1.943 33.739 31.823 -0.046 0.000 1.008 80 V HN 0.460 nan 8.190 nan 0.000 0.424 81 V N 2.377 122.289 119.914 -0.004 0.000 2.638 81 V HA 0.956 5.076 4.120 0.000 0.000 0.306 81 V C -0.038 176.055 176.094 -0.000 0.000 1.052 81 V CA -0.360 61.939 62.300 -0.002 0.000 0.885 81 V CB 1.753 33.578 31.823 0.003 0.000 0.999 81 V HN 1.176 nan 8.190 nan 0.000 0.424 82 A N 2.892 125.710 122.820 -0.003 0.000 2.486 82 A HA 1.058 5.378 4.320 0.000 0.000 0.300 82 A C 0.029 177.613 177.584 0.000 0.000 1.048 82 A CA 0.039 52.076 52.037 -0.001 0.000 0.696 82 A CB 1.941 20.938 19.000 -0.005 0.000 1.278 82 A HN 2.199 nan 8.150 nan 0.000 0.405 83 G N 0.691 109.493 108.800 0.003 0.000 2.316 83 G HA2 0.047 4.007 3.960 0.000 0.000 0.349 83 G HA3 0.047 4.007 3.960 0.000 0.000 0.349 83 G C 0.119 175.021 174.900 0.004 0.000 1.274 83 G CA 0.017 45.118 45.100 0.002 0.000 1.018 83 G HN 0.770 nan 8.290 nan 0.000 0.486 84 K N -0.677 119.725 120.400 0.003 0.000 2.186 84 K HA 0.318 4.638 4.320 0.000 0.000 0.202 84 K C 0.978 177.580 176.600 0.003 0.000 1.052 84 K CA 0.916 57.205 56.287 0.003 0.000 0.965 84 K CB 0.331 32.833 32.500 0.003 0.000 0.746 84 K HN 0.408 nan 8.250 nan 0.000 0.457 85 I N 2.070 122.642 120.570 0.002 0.000 2.404 85 I HA 0.157 4.328 4.170 0.000 0.000 0.293 85 I C -0.302 175.817 176.117 0.002 0.000 0.992 85 I CA -1.003 60.299 61.300 0.002 0.000 1.149 85 I CB 1.877 39.878 38.000 0.001 0.000 1.315 85 I HN -0.063 nan 8.210 nan 0.000 0.446 86 I N 7.064 127.635 120.570 0.003 0.000 2.460 86 I HA 0.046 4.216 4.170 0.000 0.000 0.297 86 I C 0.220 176.338 176.117 0.001 0.000 1.139 86 I CA 0.171 61.472 61.300 0.003 0.000 1.340 86 I CB -0.197 37.805 38.000 0.004 0.000 1.444 86 I HN 0.169 nan 8.210 nan 0.000 0.557 87 V N 7.152 127.066 119.914 0.000 0.000 2.461 87 V HA 0.142 4.263 4.120 0.000 0.000 0.275 87 V C 0.823 176.916 176.094 -0.002 0.000 1.047 87 V CA -0.652 61.647 62.300 -0.001 0.000 0.955 87 V CB 0.996 32.817 31.823 -0.002 0.000 0.988 87 V HN 0.562 nan 8.190 nan 0.000 0.471 88 E N 2.084 122.282 120.200 -0.002 0.000 2.345 88 E HA 0.240 4.591 4.350 0.000 0.000 0.259 88 E C 0.116 176.714 176.600 -0.004 0.000 1.117 88 E CA -0.197 56.201 56.400 -0.003 0.000 0.913 88 E CB 1.262 30.959 29.700 -0.004 0.000 1.057 88 E HN 0.578 nan 8.360 nan 0.000 0.432 89 S N 0.525 116.222 115.700 -0.005 0.000 2.499 89 S HA 0.170 4.640 4.470 0.000 0.000 0.275 89 S C -0.271 174.326 174.600 -0.005 0.000 1.257 89 S CA -0.704 57.492 58.200 -0.005 0.000 1.050 89 S CB 0.228 63.424 63.200 -0.006 0.000 0.937 89 S HN 0.241 nan 8.310 nan 0.000 0.490 90 V N 4.564 124.475 119.914 -0.005 0.000 2.455 90 V HA 0.554 4.674 4.120 0.000 0.000 0.273 90 V C 0.860 176.951 176.094 -0.005 0.000 1.045 90 V CA 0.103 62.400 62.300 -0.005 0.000 0.976 90 V CB 0.086 31.906 31.823 -0.004 0.000 0.993 90 V HN 1.014 nan 8.190 nan 0.000 0.475 91 E N 0.000 120.197 120.200 -0.005 0.000 2.725 91 E HA 0.000 4.350 4.350 0.000 0.000 0.291 91 E CA 0.000 56.397 56.400 -0.005 0.000 0.976 91 E CB 0.000 29.696 29.700 -0.006 0.000 0.812 91 E HN 0.000 nan 8.360 nan 0.000 0.440