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 1qad_1_A DATA FIRST_RESID 1 DATA SEQUENCE EDLPHHDEKT WNVGSSNRNK AENLLRGKRD GTFLVRESXX XGCYACSVVV DATA SEQUENCE DGEVKHCVIN KTATGYGFAE PYNLYSSLKE LVLHYQHTSL VQHNDSLNVT DATA SEQUENCE LAYPVYA 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.652 176.600 0.087 0.000 1.382 1 E CA 0.000 56.440 56.400 0.066 0.000 0.976 1 E CB 0.000 29.728 29.700 0.047 0.000 0.812 2 D N 1.743 122.196 120.400 0.088 0.000 2.419 2 D HA 0.112 4.754 4.640 0.003 0.000 0.236 2 D C 0.260 176.689 176.300 0.214 0.000 1.165 2 D CA 0.280 54.355 54.000 0.124 0.000 0.882 2 D CB 0.447 41.289 40.800 0.070 0.000 1.201 2 D HN 0.233 nan 8.370 nan 0.000 0.443 3 L N 3.171 124.573 121.223 0.298 0.000 2.514 3 L HA 0.018 4.360 4.340 0.003 0.000 0.280 3 L C -0.841 176.276 176.870 0.412 0.000 1.223 3 L CA -1.070 53.961 54.840 0.318 0.000 0.864 3 L CB 0.187 42.339 42.059 0.155 0.000 1.118 3 L HN 0.343 nan 8.230 nan 0.000 0.494 4 P HA -0.151 nan 4.420 nan 0.000 0.222 4 P C 0.975 178.481 177.300 0.343 0.000 1.147 4 P CA 1.346 64.629 63.100 0.305 0.000 0.790 4 P CB 0.001 31.826 31.700 0.208 0.000 0.780 5 H N -1.015 118.191 119.070 0.226 0.000 2.457 5 H HA -0.120 4.438 4.556 0.003 0.000 0.297 5 H C 2.012 177.530 175.328 0.317 0.000 1.092 5 H CA 1.097 57.334 56.048 0.314 0.000 1.309 5 H CB -1.263 28.519 29.762 0.034 0.000 1.382 5 H HN 0.384 nan 8.280 nan 0.000 0.535 6 H N -0.307 119.001 119.070 0.397 0.000 2.489 6 H HA -0.066 4.492 4.556 0.003 0.000 0.293 6 H C 0.344 175.791 175.328 0.198 0.000 1.066 6 H CA 1.162 57.370 56.048 0.266 0.000 1.305 6 H CB 0.046 29.913 29.762 0.174 0.000 1.386 6 H HN 0.351 nan 8.280 nan 0.000 0.551 7 D N 0.864 121.415 120.400 0.251 0.000 2.396 7 D HA -0.002 4.640 4.640 0.003 0.000 0.225 7 D C 1.153 177.395 176.300 -0.096 0.000 1.121 7 D CA -0.162 53.886 54.000 0.081 0.000 0.853 7 D CB 0.882 41.716 40.800 0.057 0.000 1.043 7 D HN 0.223 nan 8.370 nan 0.000 0.500 8 E N 3.105 123.155 120.200 -0.250 0.000 2.204 8 E HA -0.187 4.165 4.350 0.003 0.000 0.195 8 E C 1.023 177.064 176.600 -0.930 0.000 0.990 8 E CA 0.984 56.866 56.400 -0.863 0.000 0.821 8 E CB 0.284 29.604 29.700 -0.633 0.000 0.750 8 E HN 0.399 nan 8.360 nan 0.000 0.477 9 K N -0.255 119.887 120.400 -0.429 0.000 2.442 9 K HA -0.072 4.250 4.320 0.003 0.000 0.198 9 K C 2.021 178.524 176.600 -0.162 0.000 1.042 9 K CA 1.368 57.496 56.287 -0.265 0.000 0.958 9 K CB 0.018 32.436 32.500 -0.136 0.000 0.766 9 K HN 0.280 nan 8.250 nan 0.000 0.474 10 T N -1.606 112.827 114.554 -0.203 0.000 2.995 10 T HA -0.080 4.272 4.350 0.003 0.000 0.269 10 T C 1.469 176.121 174.700 -0.080 0.000 1.091 10 T CA 0.406 62.489 62.100 -0.029 0.000 1.128 10 T CB -0.194 68.692 68.868 0.030 0.000 0.891 10 T HN 0.562 nan 8.240 nan 0.000 0.492 11 W N -0.500 120.700 121.300 -0.166 0.000 2.701 11 W HA 0.446 5.108 4.660 0.003 0.000 0.254 11 W C -0.018 176.400 176.519 -0.169 0.000 1.017 11 W CA -0.784 56.354 57.345 -0.347 0.000 1.326 11 W CB -0.239 28.919 29.460 -0.503 0.000 0.881 11 W HN 0.012 nan 8.180 nan 0.000 0.647 12 N N 3.547 122.079 118.700 -0.281 0.000 2.415 12 N HA 0.163 4.905 4.740 0.003 0.000 0.246 12 N C 0.784 176.279 175.510 -0.025 0.000 1.078 12 N CA 0.077 53.067 53.050 -0.100 0.000 0.942 12 N CB 1.590 39.866 38.487 -0.352 0.000 1.140 12 N HN 0.041 nan 8.380 nan 0.000 0.501 13 V N 1.714 121.660 119.914 0.053 0.000 3.646 13 V HA 0.363 4.485 4.120 0.003 0.000 0.277 13 V C 1.292 177.434 176.094 0.080 0.000 1.274 13 V CA 0.390 62.745 62.300 0.092 0.000 1.164 13 V CB -1.167 30.698 31.823 0.071 0.000 0.926 13 V HN 0.706 nan 8.190 nan 0.000 0.442 14 G N 0.976 109.817 108.800 0.068 0.000 2.552 14 G HA2 -0.307 3.655 3.960 0.003 0.000 0.265 14 G HA3 -0.307 3.655 3.960 0.003 0.000 0.265 14 G C 0.119 175.054 174.900 0.058 0.000 1.234 14 G CA 0.203 45.340 45.100 0.061 0.000 0.944 14 G HN 1.456 nan 8.290 nan 0.000 0.568 15 S N 0.005 115.726 115.700 0.035 0.000 2.481 15 S HA 0.551 5.023 4.470 0.003 0.000 0.282 15 S C 0.383 174.998 174.600 0.026 0.000 1.243 15 S CA 1.203 59.413 58.200 0.018 0.000 1.078 15 S CB 0.343 63.545 63.200 0.004 0.000 0.916 15 S HN 1.953 nan 8.310 nan 0.000 0.495 16 S N 3.269 118.985 115.700 0.026 0.000 2.929 16 S HA 0.725 5.197 4.470 0.003 0.000 0.311 16 S C -1.644 172.967 174.600 0.019 0.000 1.213 16 S CA -0.580 57.639 58.200 0.030 0.000 0.908 16 S CB 0.827 64.057 63.200 0.049 0.000 1.287 16 S HN 0.994 nan 8.310 nan 0.000 0.594 17 N N 0.070 118.782 118.700 0.020 0.000 2.934 17 N HA 0.413 5.155 4.740 0.003 0.000 0.253 17 N C 0.196 175.702 175.510 -0.006 0.000 1.466 17 N CA -0.842 52.208 53.050 -0.000 0.000 0.858 17 N CB 0.461 38.941 38.487 -0.011 0.000 1.459 17 N HN 0.520 nan 8.380 nan 0.000 0.532 18 R N -0.141 120.321 120.500 -0.063 0.000 2.083 18 R HA -0.182 4.160 4.340 0.003 0.000 0.237 18 R C 1.238 177.502 176.300 -0.059 0.000 1.137 18 R CA 2.227 58.233 56.100 -0.157 0.000 0.951 18 R CB -0.508 29.608 30.300 -0.307 0.000 0.851 18 R HN 0.754 nan 8.270 nan 0.000 0.434 19 N N 0.429 119.108 118.700 -0.034 0.000 2.120 19 N HA -0.162 4.580 4.740 0.003 0.000 0.188 19 N C 1.377 176.906 175.510 0.032 0.000 1.024 19 N CA 1.739 54.791 53.050 0.004 0.000 0.852 19 N CB 0.079 38.565 38.487 -0.002 0.000 1.003 19 N HN 0.188 nan 8.380 nan 0.000 0.424 20 K N -0.171 120.247 120.400 0.030 0.000 2.057 20 K HA -0.039 4.282 4.320 0.003 0.000 0.207 20 K C 2.091 178.724 176.600 0.056 0.000 1.049 20 K CA 1.233 57.545 56.287 0.041 0.000 0.931 20 K CB -0.245 32.279 32.500 0.038 0.000 0.714 20 K HN 0.285 nan 8.250 nan 0.000 0.440 21 A N 1.849 124.715 122.820 0.077 0.000 1.877 21 A HA -0.221 4.101 4.320 0.003 0.000 0.216 21 A C 1.958 179.608 177.584 0.110 0.000 1.186 21 A CA 1.530 53.630 52.037 0.106 0.000 0.620 21 A CB -0.370 18.748 19.000 0.197 0.000 0.822 21 A HN 0.254 nan 8.150 nan 0.000 0.443 22 E N 0.003 120.289 120.200 0.144 0.000 2.085 22 E HA -0.197 4.155 4.350 0.003 0.000 0.194 22 E C 1.708 178.344 176.600 0.060 0.000 0.994 22 E CA 1.276 57.744 56.400 0.113 0.000 0.801 22 E CB -0.342 29.434 29.700 0.127 0.000 0.743 22 E HN 0.565 nan 8.360 nan 0.000 0.453 23 N N 0.936 119.667 118.700 0.051 0.000 2.166 23 N HA -0.102 4.639 4.740 0.003 0.000 0.186 23 N C 2.061 177.592 175.510 0.034 0.000 1.019 23 N CA 0.716 53.789 53.050 0.038 0.000 0.856 23 N CB -0.301 38.208 38.487 0.037 0.000 0.993 23 N HN 0.164 nan 8.380 nan 0.000 0.426 24 L N 0.274 121.517 121.223 0.033 0.000 2.093 24 L HA -0.039 4.303 4.340 0.003 0.000 0.208 24 L C 1.748 178.613 176.870 -0.008 0.000 1.085 24 L CA 0.783 55.632 54.840 0.016 0.000 0.755 24 L CB -0.177 41.874 42.059 -0.013 0.000 0.904 24 L HN 0.104 nan 8.230 nan 0.000 0.435 25 L N -0.853 120.367 121.223 -0.005 0.000 2.607 25 L HA 0.077 4.418 4.340 0.003 0.000 0.228 25 L C 1.228 178.098 176.870 -0.000 0.000 1.123 25 L CA -0.265 54.567 54.840 -0.013 0.000 0.890 25 L CB -0.113 41.935 42.059 -0.019 0.000 1.103 25 L HN 0.139 nan 8.230 nan 0.000 0.468 26 R N 0.821 121.327 120.500 0.010 0.000 2.538 26 R HA 0.171 4.513 4.340 0.003 0.000 0.282 26 R C 1.183 177.487 176.300 0.007 0.000 1.009 26 R CA 1.134 57.241 56.100 0.011 0.000 1.063 26 R CB 0.239 30.549 30.300 0.017 0.000 0.945 26 R HN 0.249 nan 8.270 nan 0.000 0.414 27 G N 2.797 111.600 108.800 0.005 0.000 2.179 27 G HA2 -0.256 3.706 3.960 0.003 0.000 0.260 27 G HA3 -0.256 3.706 3.960 0.003 0.000 0.260 27 G C -0.248 174.650 174.900 -0.003 0.000 0.977 27 G CA 0.297 45.398 45.100 0.001 0.000 0.641 27 G HN 0.539 nan 8.290 nan 0.000 0.533 28 K N 1.106 121.505 120.400 -0.002 0.000 2.154 28 K HA 0.373 4.695 4.320 0.003 0.000 0.264 28 K C 1.219 177.823 176.600 0.007 0.000 1.008 28 K CA -0.501 55.784 56.287 -0.004 0.000 0.937 28 K CB 0.836 33.336 32.500 0.000 0.000 1.002 28 K HN 0.749 nan 8.250 nan 0.000 0.469 29 R N 0.567 121.067 120.500 0.001 0.000 2.707 29 R HA 0.132 4.474 4.340 0.003 0.000 0.270 29 R C -0.678 175.683 176.300 0.102 0.000 1.083 29 R CA -0.536 55.580 56.100 0.025 0.000 1.182 29 R CB 0.123 30.408 30.300 -0.025 0.000 1.084 29 R HN 0.339 nan 8.270 nan 0.000 0.528 30 D N 0.367 120.828 120.400 0.102 0.000 2.493 30 D HA 0.147 4.789 4.640 0.003 0.000 0.240 30 D C 1.231 177.650 176.300 0.198 0.000 1.142 30 D CA 1.846 55.910 54.000 0.107 0.000 0.872 30 D CB 0.793 41.633 40.800 0.068 0.000 1.173 30 D HN 0.824 nan 8.370 nan 0.000 0.467 31 G N 1.775 110.652 108.800 0.128 0.000 2.194 31 G HA2 -0.258 3.704 3.960 0.003 0.000 0.236 31 G HA3 -0.258 3.704 3.960 0.003 0.000 0.236 31 G C 0.537 175.575 174.900 0.230 0.000 0.987 31 G CA 0.209 45.364 45.100 0.090 0.000 0.635 31 G HN 0.589 nan 8.290 nan 0.000 0.520 32 T N 1.718 116.448 114.554 0.293 0.000 2.884 32 T HA 0.573 4.925 4.350 0.003 0.000 0.298 32 T C -0.134 174.691 174.700 0.209 0.000 0.998 32 T CA 0.908 63.164 62.100 0.260 0.000 1.124 32 T CB 0.792 69.744 68.868 0.140 0.000 0.931 32 T HN 1.121 nan 8.240 nan 0.000 0.531 33 F N 1.947 121.886 119.950 -0.019 0.000 2.685 33 F HA 0.839 5.368 4.527 0.003 0.000 0.315 33 F C -1.950 173.832 175.800 -0.031 0.000 1.126 33 F CA -1.890 56.081 58.000 -0.048 0.000 0.950 33 F CB 0.976 39.929 39.000 -0.078 0.000 1.360 33 F HN 0.489 nan 8.300 nan 0.000 0.469 34 L N -0.248 120.985 121.223 0.016 0.000 2.568 34 L HA 0.927 5.269 4.340 0.003 0.000 0.257 34 L C -1.874 175.151 176.870 0.259 0.000 1.024 34 L CA -1.216 53.613 54.840 -0.018 0.000 0.854 34 L CB 1.643 43.642 42.059 -0.100 0.000 1.460 34 L HN 0.600 nan 8.230 nan 0.000 0.409 35 V N 1.193 121.300 119.914 0.322 0.000 2.495 35 V HA 0.798 4.920 4.120 0.003 0.000 0.298 35 V C -0.330 175.919 176.094 0.257 0.000 1.031 35 V CA -0.434 62.070 62.300 0.340 0.000 0.871 35 V CB 1.621 33.728 31.823 0.473 0.000 0.988 35 V HN 0.968 nan 8.190 nan 0.000 0.432 36 R N 2.977 123.617 120.500 0.233 0.000 2.807 36 R HA 0.857 5.199 4.340 0.003 0.000 0.276 36 R C -1.048 175.361 176.300 0.181 0.000 0.979 36 R CA -0.936 55.270 56.100 0.176 0.000 0.928 36 R CB 2.641 33.016 30.300 0.124 0.000 1.191 36 R HN 0.625 nan 8.270 nan 0.000 0.471 37 E N 0.549 120.806 120.200 0.096 0.000 2.370 37 E HA 0.453 4.805 4.350 0.003 0.000 0.259 37 E C -0.799 175.764 176.600 -0.061 0.000 0.947 37 E CA -1.080 55.295 56.400 -0.040 0.000 0.809 37 E CB 2.121 31.796 29.700 -0.041 0.000 1.300 37 E HN 0.747 nan 8.360 nan 0.000 0.419 43 C N 0.783 120.005 119.300 -0.131 0.000 2.367 43 C HA 0.125 4.587 4.460 0.003 0.000 0.276 43 C C 0.958 175.626 174.990 -0.537 0.000 1.195 43 C CA 0.720 59.506 59.018 -0.387 0.000 1.756 43 C CB -1.380 26.092 27.740 -0.447 0.000 2.046 43 C HN 0.529 nan 8.230 nan 0.000 0.453 44 Y N 0.384 120.734 120.300 0.083 0.000 2.576 44 Y HA 0.718 5.269 4.550 0.002 0.000 0.346 44 Y C 0.237 176.190 175.900 0.088 0.000 1.018 44 Y CA -0.114 58.042 58.100 0.093 0.000 1.050 44 Y CB 1.580 40.110 38.460 0.116 0.000 1.280 44 Y HN 0.573 nan 8.280 nan 0.000 0.474 45 A N 0.246 123.235 122.820 0.281 0.000 2.606 45 A HA 0.663 4.985 4.320 0.003 0.000 0.293 45 A C -1.865 175.859 177.584 0.234 0.000 1.082 45 A CA -0.762 51.408 52.037 0.222 0.000 0.685 45 A CB 1.174 20.278 19.000 0.174 0.000 1.284 45 A HN 0.884 nan 8.150 nan 0.000 0.408 46 C N 1.087 120.529 119.300 0.237 0.000 2.351 46 C HA 0.825 5.287 4.460 0.003 0.000 0.326 46 C C -0.057 175.031 174.990 0.163 0.000 1.272 46 C CA -0.135 59.017 59.018 0.224 0.000 1.650 46 C CB 0.263 28.163 27.740 0.268 0.000 2.257 46 C HN 0.784 nan 8.230 nan 0.000 0.505 47 S N 3.447 119.233 115.700 0.143 0.000 2.478 47 S HA 0.757 5.229 4.470 0.003 0.000 0.312 47 S C -0.810 173.793 174.600 0.006 0.000 1.094 47 S CA -0.520 57.688 58.200 0.013 0.000 1.081 47 S CB 1.615 64.852 63.200 0.061 0.000 1.007 47 S HN 0.983 nan 8.310 nan 0.000 0.475 48 V N 3.918 123.781 119.914 -0.085 0.000 2.932 48 V HA 0.536 4.658 4.120 0.003 0.000 0.307 48 V C -1.150 174.905 176.094 -0.066 0.000 1.147 48 V CA -0.649 61.642 62.300 -0.016 0.000 0.951 48 V CB 2.105 33.914 31.823 -0.023 0.000 1.031 48 V HN 0.639 nan 8.190 nan 0.000 0.426 49 V N 6.724 126.631 119.914 -0.012 0.000 2.455 49 V HA 0.460 4.582 4.120 0.003 0.000 0.273 49 V C -0.165 175.920 176.094 -0.014 0.000 1.045 49 V CA -0.066 62.224 62.300 -0.017 0.000 0.976 49 V CB 1.185 33.019 31.823 0.017 0.000 0.993 49 V HN 0.657 nan 8.190 nan 0.000 0.475 50 V N 3.971 123.866 119.914 -0.032 0.000 2.525 50 V HA 0.432 4.553 4.120 0.003 0.000 0.299 50 V C -0.184 175.897 176.094 -0.020 0.000 1.034 50 V CA -0.765 61.516 62.300 -0.032 0.000 0.863 50 V CB 1.476 33.267 31.823 -0.053 0.000 0.999 50 V HN 0.908 nan 8.190 nan 0.000 0.423 51 D N 3.899 124.294 120.400 -0.010 0.000 2.708 51 D HA -0.189 4.453 4.640 0.003 0.000 0.236 51 D C 1.343 177.641 176.300 -0.003 0.000 1.146 51 D CA 1.892 55.889 54.000 -0.006 0.000 0.662 51 D CB -1.108 39.685 40.800 -0.010 0.000 1.059 51 D HN 1.574 nan 8.370 nan 0.000 0.428 52 G N -0.515 108.285 108.800 0.000 0.000 2.148 52 G HA2 -0.324 3.637 3.960 0.003 0.000 0.254 52 G HA3 -0.324 3.637 3.960 0.003 0.000 0.254 52 G C 0.019 174.917 174.900 -0.003 0.000 0.981 52 G CA 0.633 45.734 45.100 0.001 0.000 0.670 52 G HN 0.523 nan 8.290 nan 0.000 0.528 53 E N -0.924 119.269 120.200 -0.011 0.000 2.317 53 E HA 0.535 4.887 4.350 0.003 0.000 0.270 53 E C -0.361 176.214 176.600 -0.041 0.000 0.885 53 E CA -1.067 55.324 56.400 -0.016 0.000 0.760 53 E CB 2.729 32.421 29.700 -0.013 0.000 1.227 53 E HN 0.083 nan 8.360 nan 0.000 0.434 54 V N 3.129 123.013 119.914 -0.051 0.000 2.455 54 V HA 0.165 4.286 4.120 0.003 0.000 0.273 54 V C 0.055 176.008 176.094 -0.235 0.000 1.045 54 V CA -0.066 62.153 62.300 -0.136 0.000 0.976 54 V CB 0.288 32.047 31.823 -0.108 0.000 0.993 54 V HN 0.508 nan 8.190 nan 0.000 0.475 55 K N 4.281 124.495 120.400 -0.310 0.000 2.208 55 K HA 0.651 4.973 4.320 0.003 0.000 0.247 55 K C -0.991 175.324 176.600 -0.475 0.000 0.953 55 K CA -0.883 55.236 56.287 -0.279 0.000 0.837 55 K CB 1.932 34.355 32.500 -0.129 0.000 1.131 55 K HN 0.707 nan 8.250 nan 0.000 0.431 56 H N 0.041 119.111 119.070 -0.001 0.000 2.717 56 H HA 0.427 4.985 4.556 0.003 0.000 0.366 56 H C -0.595 174.739 175.328 0.010 0.000 1.132 56 H CA -0.840 55.217 56.048 0.015 0.000 1.180 56 H CB 1.863 31.640 29.762 0.026 0.000 1.678 56 H HN 0.843 nan 8.280 nan 0.000 0.537 57 C N 0.084 119.469 119.300 0.142 0.000 3.239 57 C HA 0.614 5.076 4.460 0.003 0.000 0.317 57 C C -0.134 174.955 174.990 0.166 0.000 1.310 57 C CA -0.899 58.183 59.018 0.106 0.000 1.371 57 C CB 0.579 28.323 27.740 0.007 0.000 1.714 57 C HN 0.563 nan 8.230 nan 0.000 0.473 58 V N 1.911 121.915 119.914 0.149 0.000 2.811 58 V HA 0.310 4.431 4.120 0.003 0.000 0.302 58 V C 0.299 176.509 176.094 0.193 0.000 1.063 58 V CA 0.136 62.529 62.300 0.156 0.000 1.088 58 V CB 1.129 33.018 31.823 0.110 0.000 0.982 58 V HN 0.755 nan 8.190 nan 0.000 0.485 59 I N 4.229 124.892 120.570 0.155 0.000 2.355 59 I HA 0.325 4.497 4.170 0.003 0.000 0.288 59 I C -0.027 176.157 176.117 0.111 0.000 0.999 59 I CA -0.378 60.941 61.300 0.032 0.000 1.163 59 I CB 1.004 38.989 38.000 -0.026 0.000 1.316 59 I HN 0.614 nan 8.210 nan 0.000 0.454 60 N N 6.586 125.311 118.700 0.043 0.000 2.529 60 N HA 0.175 4.917 4.740 0.003 0.000 0.278 60 N C -0.445 175.089 175.510 0.040 0.000 1.146 60 N CA -0.219 52.866 53.050 0.059 0.000 0.980 60 N CB 1.634 40.133 38.487 0.019 0.000 1.124 60 N HN 0.488 nan 8.380 nan 0.000 0.458 61 K N 1.252 121.665 120.400 0.022 0.000 2.449 61 K HA 0.235 4.557 4.320 0.003 0.000 0.257 61 K C -0.532 175.974 176.600 -0.157 0.000 0.989 61 K CA -0.444 55.729 56.287 -0.190 0.000 0.916 61 K CB 0.490 32.960 32.500 -0.050 0.000 1.136 61 K HN 0.707 nan 8.250 nan 0.000 0.439 62 T N -0.292 114.139 114.554 -0.204 0.000 2.883 62 T HA 0.469 4.821 4.350 0.003 0.000 0.284 62 T C 1.283 175.900 174.700 -0.138 0.000 1.041 62 T CA -0.317 61.709 62.100 -0.125 0.000 1.007 62 T CB 1.521 70.337 68.868 -0.086 0.000 1.220 62 T HN 0.353 nan 8.240 nan 0.000 0.552 63 A N 0.644 123.411 122.820 -0.089 0.000 1.978 63 A HA -0.011 4.311 4.320 0.003 0.000 0.220 63 A C 2.301 179.835 177.584 -0.082 0.000 1.170 63 A CA 2.340 54.332 52.037 -0.076 0.000 0.636 63 A CB -1.666 17.302 19.000 -0.053 0.000 0.810 63 A HN 1.142 nan 8.150 nan 0.000 0.448 64 T N -4.403 110.099 114.554 -0.087 0.000 3.107 64 T HA 0.483 4.835 4.350 0.003 0.000 0.249 64 T C 0.883 175.526 174.700 -0.095 0.000 1.096 64 T CA 0.945 62.995 62.100 -0.083 0.000 1.012 64 T CB 0.117 68.938 68.868 -0.079 0.000 0.977 64 T HN 1.744 nan 8.240 nan 0.000 0.527 65 G N 0.061 108.778 108.800 -0.138 0.000 2.315 65 G HA2 0.231 4.193 3.960 0.003 0.000 0.296 65 G HA3 0.231 4.193 3.960 0.003 0.000 0.296 65 G C -1.782 172.989 174.900 -0.216 0.000 1.289 65 G CA -1.189 43.821 45.100 -0.150 0.000 0.996 65 G HN 0.227 nan 8.290 nan 0.000 0.487 66 Y N 0.412 120.712 120.300 -0.000 0.000 2.352 66 Y HA 0.673 5.224 4.550 0.002 0.000 0.326 66 Y C 1.114 177.022 175.900 0.013 0.000 1.166 66 Y CA 0.878 58.955 58.100 -0.040 0.000 1.182 66 Y CB 2.003 40.402 38.460 -0.102 0.000 1.216 66 Y HN 1.292 nan 8.280 nan 0.000 0.474 67 G N 0.308 109.131 108.800 0.038 0.000 2.441 67 G HA2 0.273 4.235 3.960 0.003 0.000 0.294 67 G HA3 0.273 4.235 3.960 0.003 0.000 0.294 67 G C -1.115 173.587 174.900 -0.330 0.000 1.393 67 G CA -0.734 44.328 45.100 -0.063 0.000 0.796 67 G HN 0.335 nan 8.290 nan 0.000 0.494 68 F N 0.675 120.524 119.950 -0.169 0.000 2.714 68 F HA 0.671 5.200 4.527 0.004 0.000 0.294 68 F C 1.341 176.972 175.800 -0.281 0.000 1.120 68 F CA 0.699 58.485 58.000 -0.358 0.000 1.398 68 F CB 0.827 39.368 39.000 -0.764 0.000 1.120 68 F HN 0.796 nan 8.300 nan 0.000 0.589 69 A N -0.152 122.667 122.820 -0.001 0.000 2.590 69 A HA 0.395 4.717 4.320 0.003 0.000 0.296 69 A C -0.794 176.881 177.584 0.151 0.000 1.050 69 A CA -0.880 51.214 52.037 0.095 0.000 0.697 69 A CB 0.493 19.596 19.000 0.172 0.000 1.277 69 A HN 0.104 nan 8.150 nan 0.000 0.411 70 E N 2.881 123.125 120.200 0.073 0.000 2.383 70 E HA 0.364 4.716 4.350 0.003 0.000 0.264 70 E C -1.666 174.903 176.600 -0.052 0.000 1.050 70 E CA -1.188 55.205 56.400 -0.012 0.000 0.896 70 E CB 0.730 30.417 29.700 -0.022 0.000 0.982 70 E HN 0.328 nan 8.360 nan 0.000 0.424 71 P HA 0.099 nan 4.420 nan 0.000 0.243 71 P C -1.038 175.886 177.300 -0.627 0.000 1.672 71 P CA -0.038 62.791 63.100 -0.452 0.000 1.000 71 P CB -0.268 31.129 31.700 -0.504 0.000 1.562 72 Y N -0.571 119.791 120.300 0.103 0.000 2.720 72 Y HA 0.262 4.814 4.550 0.003 0.000 0.268 72 Y C 0.811 176.775 175.900 0.107 0.000 1.142 72 Y CA -0.759 57.417 58.100 0.127 0.000 1.193 72 Y CB -0.342 38.306 38.460 0.312 0.000 1.176 72 Y HN -0.061 nan 8.280 nan 0.000 0.542 73 N N 2.061 120.814 118.700 0.089 0.000 3.245 73 N HA 0.155 4.897 4.740 0.003 0.000 0.296 73 N C 0.144 175.645 175.510 -0.016 0.000 1.254 73 N CA 0.209 53.294 53.050 0.059 0.000 1.190 73 N CB 0.375 38.863 38.487 0.001 0.000 1.460 73 N HN 0.420 nan 8.380 nan 0.000 0.538 74 L N -2.738 118.436 121.223 -0.081 0.000 3.298 74 L HA 0.448 4.790 4.340 0.003 0.000 0.296 74 L C -0.516 176.147 176.870 -0.346 0.000 1.237 74 L CA -0.606 54.097 54.840 -0.228 0.000 1.038 74 L CB -0.786 41.114 42.059 -0.265 0.000 1.423 74 L HN -0.112 nan 8.230 nan 0.000 0.605 75 Y N 1.229 121.558 120.300 0.047 0.000 2.335 75 Y HA 0.359 4.910 4.550 0.003 0.000 0.331 75 Y C 2.017 177.999 175.900 0.137 0.000 1.094 75 Y CA 0.404 58.542 58.100 0.064 0.000 1.253 75 Y CB 1.364 39.851 38.460 0.045 0.000 1.203 75 Y HN 0.294 nan 8.280 nan 0.000 0.508 76 S N 0.272 116.098 115.700 0.209 0.000 2.481 76 S HA 0.005 4.477 4.470 0.003 0.000 0.231 76 S C 0.479 175.249 174.600 0.283 0.000 0.996 76 S CA 0.547 58.860 58.200 0.190 0.000 0.942 76 S CB -0.316 62.953 63.200 0.114 0.000 0.768 76 S HN 0.615 nan 8.310 nan 0.000 0.520 77 S N -0.903 114.946 115.700 0.248 0.000 2.625 77 S HA 0.572 5.044 4.470 0.003 0.000 0.271 77 S C 0.324 174.762 174.600 -0.269 0.000 1.161 77 S CA -0.926 57.298 58.200 0.040 0.000 0.820 77 S CB 0.518 63.753 63.200 0.058 0.000 1.137 77 S HN 0.100 nan 8.310 nan 0.000 0.470 78 L N 0.889 121.760 121.223 -0.587 0.000 2.083 78 L HA -0.024 4.317 4.340 0.003 0.000 0.209 78 L C 2.718 179.548 176.870 -0.067 0.000 1.083 78 L CA 1.704 56.280 54.840 -0.439 0.000 0.752 78 L CB -0.502 41.390 42.059 -0.279 0.000 0.899 78 L HN 0.882 nan 8.230 nan 0.000 0.433 79 K N 0.012 120.515 120.400 0.172 0.000 2.057 79 K HA -0.193 4.129 4.320 0.003 0.000 0.207 79 K C 2.081 178.714 176.600 0.054 0.000 1.049 79 K CA 1.245 57.699 56.287 0.279 0.000 0.931 79 K CB 0.113 32.812 32.500 0.331 0.000 0.714 79 K HN 0.139 nan 8.250 nan 0.000 0.440 80 E N 0.663 120.896 120.200 0.055 0.000 2.110 80 E HA -0.186 4.166 4.350 0.003 0.000 0.193 80 E C 1.963 178.525 176.600 -0.064 0.000 0.988 80 E CA 0.753 57.195 56.400 0.070 0.000 0.804 80 E CB -0.274 29.533 29.700 0.179 0.000 0.745 80 E HN 0.261 nan 8.360 nan 0.000 0.458 81 L N 0.588 121.709 121.223 -0.169 0.000 2.017 81 L HA -0.142 4.200 4.340 0.003 0.000 0.208 81 L C 2.300 178.980 176.870 -0.318 0.000 1.073 81 L CA 1.350 55.946 54.840 -0.408 0.000 0.745 81 L CB -0.579 41.260 42.059 -0.367 0.000 0.894 81 L HN -0.101 nan 8.230 nan 0.000 0.432 82 V N -0.290 119.395 119.914 -0.382 0.000 2.343 82 V HA -0.304 3.818 4.120 0.003 0.000 0.247 82 V C 2.585 178.454 176.094 -0.374 0.000 1.051 82 V CA 2.023 64.022 62.300 -0.500 0.000 1.036 82 V CB -0.554 30.697 31.823 -0.954 0.000 0.654 82 V HN 0.449 nan 8.190 nan 0.000 0.451 83 L N -0.698 120.359 121.223 -0.277 0.000 2.083 83 L HA -0.212 4.130 4.340 0.003 0.000 0.209 83 L C 2.554 179.208 176.870 -0.361 0.000 1.083 83 L CA 1.945 56.627 54.840 -0.263 0.000 0.752 83 L CB -0.739 41.243 42.059 -0.127 0.000 0.899 83 L HN 0.451 nan 8.230 nan 0.000 0.433 84 H N -0.631 118.160 119.070 -0.465 0.000 2.321 84 H HA -0.190 4.368 4.556 0.003 0.000 0.300 84 H C 1.625 176.352 175.328 -1.001 0.000 1.087 84 H CA 1.826 57.434 56.048 -0.732 0.000 1.319 84 H CB -0.068 29.249 29.762 -0.742 0.000 1.379 84 H HN 0.265 nan 8.280 nan 0.000 0.501 85 Y N 0.157 120.121 120.300 -0.559 0.000 2.529 85 Y HA -0.010 4.542 4.550 0.003 0.000 0.290 85 Y C 2.410 177.987 175.900 -0.538 0.000 1.177 85 Y CA 0.370 58.180 58.100 -0.484 0.000 1.305 85 Y CB 0.168 38.500 38.460 -0.215 0.000 1.047 85 Y HN 0.364 nan 8.280 nan 0.000 0.522 86 Q N 0.532 120.027 119.800 -0.509 0.000 2.245 86 Q HA -0.174 4.168 4.340 0.003 0.000 0.201 86 Q C 0.920 176.699 176.000 -0.369 0.000 0.955 86 Q CA 1.884 57.416 55.803 -0.452 0.000 0.870 86 Q CB 0.038 28.433 28.738 -0.571 0.000 0.945 86 Q HN 0.782 nan 8.270 nan 0.000 0.461 87 H N -3.072 115.788 119.070 -0.350 0.000 2.874 87 H HA 0.385 4.943 4.556 0.003 0.000 0.264 87 H C -0.335 174.800 175.328 -0.322 0.000 1.007 87 H CA -0.026 55.840 56.048 -0.303 0.000 1.207 87 H CB 0.132 29.732 29.762 -0.271 0.000 1.487 87 H HN -0.151 nan 8.280 nan 0.000 0.505 88 T N 0.841 115.084 114.554 -0.518 0.000 2.792 88 T HA 0.327 4.679 4.350 0.003 0.000 0.280 88 T C -0.154 174.419 174.700 -0.212 0.000 0.990 88 T CA -0.703 61.156 62.100 -0.401 0.000 0.960 88 T CB 1.817 70.221 68.868 -0.774 0.000 0.939 88 T HN 0.385 nan 8.240 nan 0.000 0.439 89 S N 1.734 117.364 115.700 -0.117 0.000 2.573 89 S HA 0.115 4.587 4.470 0.003 0.000 0.277 89 S C 1.063 175.686 174.600 0.039 0.000 1.346 89 S CA -0.555 57.610 58.200 -0.059 0.000 1.034 89 S CB 0.103 63.258 63.200 -0.075 0.000 0.879 89 S HN 0.511 nan 8.310 nan 0.000 0.528 90 L N 5.224 126.437 121.223 -0.018 0.000 2.591 90 L HA 0.169 4.511 4.340 0.003 0.000 0.228 90 L C 2.163 178.989 176.870 -0.074 0.000 1.133 90 L CA 0.599 55.405 54.840 -0.056 0.000 0.880 90 L CB -0.659 41.192 42.059 -0.347 0.000 1.033 90 L HN 0.651 nan 8.230 nan 0.000 0.450 91 V N 0.862 120.727 119.914 -0.082 0.000 2.469 91 V HA -0.331 3.791 4.120 0.003 0.000 0.251 91 V C 2.542 178.576 176.094 -0.098 0.000 1.064 91 V CA 2.225 64.477 62.300 -0.081 0.000 1.066 91 V CB -0.235 31.546 31.823 -0.069 0.000 0.667 91 V HN 0.831 nan 8.190 nan 0.000 0.461 92 Q N -1.601 118.096 119.800 -0.171 0.000 2.234 92 Q HA -0.257 4.085 4.340 0.003 0.000 0.206 92 Q C 1.804 177.650 176.000 -0.257 0.000 0.980 92 Q CA 2.155 57.815 55.803 -0.239 0.000 0.869 92 Q CB -0.507 28.026 28.738 -0.342 0.000 0.912 92 Q HN 0.749 nan 8.270 nan 0.000 0.436 93 H N -0.457 118.618 119.070 0.008 0.000 2.547 93 H HA 0.246 4.805 4.556 0.004 0.000 0.272 93 H C 0.144 175.462 175.328 -0.017 0.000 0.971 93 H CA 0.538 56.595 56.048 0.015 0.000 1.245 93 H CB 0.554 30.302 29.762 -0.023 0.000 1.440 93 H HN 0.253 nan 8.280 nan 0.000 0.540 94 N N 0.463 119.191 118.700 0.048 0.000 2.554 94 N HA -0.028 4.713 4.740 0.003 0.000 0.271 94 N C -0.326 175.173 175.510 -0.020 0.000 1.081 94 N CA -0.291 52.766 53.050 0.011 0.000 0.994 94 N CB 1.498 39.981 38.487 -0.006 0.000 1.641 94 N HN -0.138 nan 8.380 nan 0.000 0.511 95 D N 0.837 121.228 120.400 -0.014 0.000 2.310 95 D HA -0.022 4.620 4.640 0.003 0.000 0.212 95 D C 0.502 176.785 176.300 -0.027 0.000 0.965 95 D CA 0.926 54.913 54.000 -0.021 0.000 0.879 95 D CB 0.477 41.270 40.800 -0.013 0.000 0.921 95 D HN 0.385 nan 8.370 nan 0.000 0.510 96 S N 0.052 115.736 115.700 -0.028 0.000 2.593 96 S HA 0.115 4.587 4.470 0.003 0.000 0.217 96 S C 1.260 175.829 174.600 -0.052 0.000 0.966 96 S CA 0.043 58.223 58.200 -0.032 0.000 0.914 96 S CB 0.386 63.572 63.200 -0.024 0.000 0.776 96 S HN 0.219 nan 8.310 nan 0.000 0.523 97 L N 2.092 123.274 121.223 -0.068 0.000 3.030 97 L HA 0.358 4.700 4.340 0.003 0.000 0.252 97 L C -0.051 176.758 176.870 -0.102 0.000 1.316 97 L CA -0.397 54.380 54.840 -0.104 0.000 0.975 97 L CB -0.170 41.796 42.059 -0.155 0.000 1.357 97 L HN -0.022 nan 8.230 nan 0.000 0.534 98 N N 1.749 120.404 118.700 -0.075 0.000 2.739 98 N HA 0.305 5.047 4.740 0.003 0.000 0.266 98 N C -1.077 174.390 175.510 -0.072 0.000 1.168 98 N CA 0.243 53.252 53.050 -0.068 0.000 1.055 98 N CB 0.575 39.032 38.487 -0.050 0.000 1.393 98 N HN 0.139 nan 8.380 nan 0.000 0.514 99 V N 1.387 121.244 119.914 -0.094 0.000 3.264 99 V HA 0.590 4.712 4.120 0.003 0.000 0.294 99 V C -0.775 175.239 176.094 -0.134 0.000 1.429 99 V CA -0.575 61.663 62.300 -0.103 0.000 1.053 99 V CB 2.023 33.783 31.823 -0.105 0.000 1.128 99 V HN 0.606 nan 8.190 nan 0.000 0.452 100 T N 1.894 116.356 114.554 -0.155 0.000 2.942 100 T HA 0.670 5.022 4.350 0.003 0.000 0.289 100 T C -0.347 174.187 174.700 -0.277 0.000 1.044 100 T CA -0.750 61.228 62.100 -0.202 0.000 1.023 100 T CB 1.553 70.298 68.868 -0.205 0.000 1.123 100 T HN 0.623 nan 8.240 nan 0.000 0.512 101 L N 2.076 123.053 121.223 -0.409 0.000 2.399 101 L HA 0.408 4.750 4.340 0.003 0.000 0.257 101 L C 1.545 178.195 176.870 -0.368 0.000 1.236 101 L CA -0.693 53.696 54.840 -0.753 0.000 1.144 101 L CB -0.326 40.897 42.059 -1.393 0.000 1.379 101 L HN 1.001 nan 8.230 nan 0.000 0.414 102 A N 2.171 124.861 122.820 -0.217 0.000 1.861 102 A HA 0.032 4.353 4.320 0.003 0.000 0.212 102 A C 0.305 177.754 177.584 -0.226 0.000 1.199 102 A CA 0.978 52.785 52.037 -0.383 0.000 0.613 102 A CB 0.071 18.494 19.000 -0.963 0.000 0.846 102 A HN 0.485 nan 8.150 nan 0.000 0.446 103 Y N -0.292 120.210 120.300 0.336 0.000 2.376 103 Y HA 0.461 5.013 4.550 0.003 0.000 0.326 103 Y C -2.772 173.087 175.900 -0.068 0.000 0.970 103 Y CA -3.772 54.419 58.100 0.151 0.000 1.248 103 Y CB 0.403 38.911 38.460 0.080 0.000 1.117 103 Y HN 0.067 nan 8.280 nan 0.000 0.476 104 P HA -0.090 nan 4.420 nan 0.000 0.264 104 P C 1.144 178.237 177.300 -0.344 0.000 1.183 104 P CA 0.251 62.998 63.100 -0.588 0.000 0.763 104 P CB 1.332 32.869 31.700 -0.273 0.000 0.807 105 V N 3.811 123.442 119.914 -0.472 0.000 2.392 105 V HA -0.242 3.880 4.120 0.003 0.000 0.249 105 V C 0.674 176.621 176.094 -0.244 0.000 1.059 105 V CA 2.035 64.109 62.300 -0.378 0.000 1.051 105 V CB -0.910 30.588 31.823 -0.541 0.000 0.658 105 V HN 0.467 nan 8.190 nan 0.000 0.455 106 Y N 0.227 120.471 120.300 -0.094 0.000 2.524 106 Y HA 0.649 5.200 4.550 0.003 0.000 0.266 106 Y C 1.116 176.988 175.900 -0.047 0.000 1.180 106 Y CA -0.723 57.339 58.100 -0.064 0.000 1.244 106 Y CB -1.136 37.281 38.460 -0.071 0.000 1.125 106 Y HN 0.298 nan 8.280 nan 0.000 0.524 107 A N 0.000 122.866 122.820 0.077 0.000 2.254 107 A HA 0.000 4.322 4.320 0.003 0.000 0.244 107 A CA 0.000 52.080 52.037 0.071 0.000 0.836 107 A CB 0.000 19.041 19.000 0.068 0.000 0.831 107 A HN 0.000 nan 8.150 nan 0.000 0.486