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 1qt9_1_A DATA FIRST_RESID 1 DATA SEQUENCE ATFKVTLINE AEGTKHEIEV PDDEYILDAA EEQGYDLPFS CRAGACSTCA DATA SEQUENCE GKLVSGTVDQ SDQSFLDDDQ IEAGYVLTCV AYPTSDVVIQ THKEEDLY 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.267 177.584 -0.528 0.000 1.274 1 A CA 0.000 51.762 52.037 -0.458 0.000 0.836 1 A CB 0.000 18.566 19.000 -0.723 0.000 0.831 2 T N 1.614 115.823 114.554 -0.576 0.000 2.890 2 T HA 0.642 4.992 4.350 -0.000 0.000 0.295 2 T C -1.206 173.268 174.700 -0.375 0.000 0.993 2 T CA 0.012 61.893 62.100 -0.365 0.000 0.979 2 T CB 0.158 68.929 68.868 -0.163 0.000 0.967 2 T HN 0.390 nan 8.240 nan 0.000 0.441 3 F N 1.975 121.942 119.950 0.028 0.000 2.458 3 F HA 0.511 5.038 4.527 -0.001 0.000 0.330 3 F C 0.747 176.566 175.800 0.032 0.000 1.082 3 F CA -1.395 56.622 58.000 0.029 0.000 0.995 3 F CB 1.347 40.368 39.000 0.034 0.000 1.170 3 F HN 0.291 nan 8.300 nan 0.000 0.478 4 K N 2.168 122.709 120.400 0.235 0.000 2.379 4 K HA 0.472 4.792 4.320 -0.000 0.000 0.284 4 K C -1.388 175.286 176.600 0.122 0.000 1.044 4 K CA -0.111 56.260 56.287 0.140 0.000 0.974 4 K CB 0.520 33.081 32.500 0.102 0.000 0.962 4 K HN 0.507 nan 8.250 nan 0.000 0.474 5 V N 4.084 124.056 119.914 0.097 0.000 2.444 5 V HA 0.196 4.316 4.120 -0.000 0.000 0.294 5 V C -0.460 175.657 176.094 0.039 0.000 1.022 5 V CA -0.809 61.531 62.300 0.067 0.000 0.850 5 V CB 1.835 33.704 31.823 0.078 0.000 0.992 5 V HN 0.806 nan 8.190 nan 0.000 0.426 6 T N 6.797 121.361 114.554 0.016 0.000 2.743 6 T HA 0.566 4.916 4.350 -0.000 0.000 0.292 6 T C -0.186 174.499 174.700 -0.025 0.000 0.972 6 T CA -0.225 61.870 62.100 -0.008 0.000 0.967 6 T CB 0.487 69.348 68.868 -0.011 0.000 0.926 6 T HN 0.362 nan 8.240 nan 0.000 0.459 7 L N 5.004 126.199 121.223 -0.046 0.000 2.265 7 L HA 0.539 4.878 4.340 -0.000 0.000 0.288 7 L C -0.119 176.694 176.870 -0.095 0.000 1.058 7 L CA -0.582 54.228 54.840 -0.049 0.000 0.809 7 L CB 0.531 42.565 42.059 -0.042 0.000 1.179 7 L HN 0.491 nan 8.230 nan 0.000 0.429 8 I N 3.442 123.973 120.570 -0.065 0.000 2.362 8 I HA 0.258 4.427 4.170 -0.000 0.000 0.289 8 I C -0.138 175.943 176.117 -0.059 0.000 0.994 8 I CA -0.420 60.827 61.300 -0.090 0.000 1.158 8 I CB 1.647 39.609 38.000 -0.063 0.000 1.315 8 I HN 0.543 nan 8.210 nan 0.000 0.451 9 N N 6.147 124.783 118.700 -0.106 0.000 2.609 9 N HA 0.154 4.894 4.740 -0.000 0.000 0.234 9 N C 0.674 176.124 175.510 -0.101 0.000 1.001 9 N CA -0.099 52.894 53.050 -0.096 0.000 0.926 9 N CB 0.956 39.346 38.487 -0.162 0.000 1.130 9 N HN 0.568 nan 8.380 nan 0.000 0.510 10 E N 1.919 122.082 120.200 -0.062 0.000 2.077 10 E HA -0.156 4.194 4.350 -0.000 0.000 0.193 10 E C 1.361 177.926 176.600 -0.058 0.000 0.989 10 E CA 1.364 57.733 56.400 -0.052 0.000 0.800 10 E CB 0.128 29.812 29.700 -0.025 0.000 0.746 10 E HN 0.701 nan 8.360 nan 0.000 0.452 11 A N 1.126 123.905 122.820 -0.068 0.000 1.969 11 A HA -0.173 4.147 4.320 -0.000 0.000 0.218 11 A C 1.794 179.333 177.584 -0.075 0.000 1.169 11 A CA 1.166 53.164 52.037 -0.065 0.000 0.635 11 A CB -0.153 18.805 19.000 -0.069 0.000 0.810 11 A HN 0.124 nan 8.150 nan 0.000 0.445 12 E N -1.721 118.417 120.200 -0.104 0.000 2.447 12 E HA 0.254 4.603 4.350 -0.000 0.000 0.195 12 E C 0.912 177.467 176.600 -0.075 0.000 1.028 12 E CA 0.243 56.590 56.400 -0.089 0.000 0.876 12 E CB 0.056 29.691 29.700 -0.109 0.000 0.885 12 E HN 0.686 nan 8.360 nan 0.000 0.500 13 G N 2.541 111.291 108.800 -0.084 0.000 2.225 13 G HA2 -0.276 3.683 3.960 -0.000 0.000 0.264 13 G HA3 -0.276 3.683 3.960 -0.000 0.000 0.264 13 G C 0.260 175.097 174.900 -0.106 0.000 1.060 13 G CA 0.670 45.724 45.100 -0.077 0.000 0.833 13 G HN 0.317 nan 8.290 nan 0.000 0.498 14 T N -2.941 111.512 114.554 -0.169 0.000 2.932 14 T HA 0.756 5.105 4.350 -0.000 0.000 0.289 14 T C -0.468 174.007 174.700 -0.374 0.000 1.039 14 T CA -0.492 61.429 62.100 -0.297 0.000 1.024 14 T CB 2.889 71.505 68.868 -0.420 0.000 1.090 14 T HN 0.553 nan 8.240 nan 0.000 0.496 15 K N 1.542 121.681 120.400 -0.436 0.000 2.578 15 K HA 0.359 4.679 4.320 -0.000 0.000 0.250 15 K C -1.607 174.810 176.600 -0.305 0.000 0.955 15 K CA -0.702 55.392 56.287 -0.322 0.000 0.825 15 K CB 0.814 33.230 32.500 -0.141 0.000 1.151 15 K HN 0.775 nan 8.250 nan 0.000 0.432 16 H N 2.291 121.236 119.070 -0.209 0.000 2.529 16 H HA 0.294 4.850 4.556 0.000 0.000 0.348 16 H C -0.795 174.381 175.328 -0.253 0.000 1.079 16 H CA -0.566 55.260 56.048 -0.369 0.000 1.198 16 H CB 1.768 30.981 29.762 -0.915 0.000 1.521 16 H HN 0.570 nan 8.280 nan 0.000 0.514 17 E N 3.676 123.878 120.200 0.004 0.000 2.175 17 E HA 0.442 4.792 4.350 -0.000 0.000 0.278 17 E C 0.187 176.838 176.600 0.084 0.000 0.969 17 E CA -0.611 55.810 56.400 0.035 0.000 0.796 17 E CB 2.181 31.913 29.700 0.054 0.000 1.104 17 E HN 0.537 nan 8.360 nan 0.000 0.395 18 I N -1.600 119.022 120.570 0.087 0.000 3.108 18 I HA 0.544 4.714 4.170 -0.000 0.000 0.312 18 I C -0.620 175.558 176.117 0.100 0.000 1.095 18 I CA -1.045 60.329 61.300 0.123 0.000 1.000 18 I CB 2.311 40.402 38.000 0.152 0.000 1.229 18 I HN 0.167 nan 8.210 nan 0.000 0.454 19 E N 2.652 122.909 120.200 0.094 0.000 2.165 19 E HA 0.516 4.865 4.350 -0.000 0.000 0.266 19 E C -1.386 175.263 176.600 0.082 0.000 0.889 19 E CA -0.621 55.827 56.400 0.080 0.000 0.756 19 E CB 2.810 32.541 29.700 0.051 0.000 1.131 19 E HN 0.477 nan 8.360 nan 0.000 0.411 20 V N 4.683 124.661 119.914 0.107 0.000 2.407 20 V HA 0.284 4.404 4.120 -0.000 0.000 0.291 20 V C -2.305 173.855 176.094 0.110 0.000 1.018 20 V CA -2.259 60.113 62.300 0.121 0.000 0.842 20 V CB 1.739 33.659 31.823 0.162 0.000 0.996 20 V HN 0.443 nan 8.190 nan 0.000 0.426 21 P HA 0.036 nan 4.420 nan 0.000 0.266 21 P C 0.342 177.699 177.300 0.096 0.000 1.193 21 P CA 0.028 63.142 63.100 0.023 0.000 0.770 21 P CB 0.528 32.234 31.700 0.011 0.000 0.836 22 D N 1.041 121.468 120.400 0.045 0.000 2.351 22 D HA -0.176 4.464 4.640 -0.000 0.000 0.216 22 D C 0.328 176.635 176.300 0.012 0.000 0.968 22 D CA 1.143 55.228 54.000 0.141 0.000 0.899 22 D CB -0.680 40.179 40.800 0.099 0.000 0.907 22 D HN 0.375 nan 8.370 nan 0.000 0.514 23 D N -0.897 119.480 120.400 -0.039 0.000 2.623 23 D HA 0.151 4.790 4.640 -0.000 0.000 0.252 23 D C -0.299 176.031 176.300 0.050 0.000 1.294 23 D CA -0.533 53.359 54.000 -0.179 0.000 0.824 23 D CB -0.359 40.330 40.800 -0.185 0.000 1.070 23 D HN 0.367 nan 8.370 nan 0.000 0.487 24 E N 0.170 120.501 120.200 0.217 0.000 2.266 24 E HA 0.272 4.622 4.350 -0.000 0.000 0.268 24 E C -0.922 175.793 176.600 0.192 0.000 0.879 24 E CA -0.816 55.667 56.400 0.138 0.000 0.762 24 E CB 1.348 31.091 29.700 0.072 0.000 1.199 24 E HN -0.133 nan 8.360 nan 0.000 0.422 25 Y N 3.236 123.545 120.300 0.015 0.000 2.480 25 Y HA -0.039 4.511 4.550 -0.001 0.000 0.338 25 Y C 1.685 177.560 175.900 -0.041 0.000 1.220 25 Y CA -0.375 57.632 58.100 -0.155 0.000 1.430 25 Y CB 0.269 38.589 38.460 -0.233 0.000 1.311 25 Y HN 0.565 nan 8.280 nan 0.000 0.575 26 I N 1.518 122.168 120.570 0.134 0.000 2.163 26 I HA -0.294 3.876 4.170 -0.000 0.000 0.243 26 I C 2.240 178.398 176.117 0.067 0.000 1.085 26 I CA 1.360 62.715 61.300 0.092 0.000 1.347 26 I CB -0.979 37.057 38.000 0.061 0.000 1.044 26 I HN 0.647 nan 8.210 nan 0.000 0.408 27 L N 1.424 122.665 121.223 0.029 0.000 2.042 27 L HA -0.221 4.119 4.340 -0.000 0.000 0.210 27 L C 1.864 178.733 176.870 -0.003 0.000 1.076 27 L CA 2.046 56.883 54.840 -0.005 0.000 0.749 27 L CB -0.876 41.132 42.059 -0.084 0.000 0.893 27 L HN 0.174 nan 8.230 nan 0.000 0.432 28 D N -0.295 120.114 120.400 0.016 0.000 2.117 28 D HA -0.152 4.488 4.640 -0.000 0.000 0.197 28 D C 2.210 178.528 176.300 0.030 0.000 0.987 28 D CA 1.532 55.536 54.000 0.007 0.000 0.829 28 D CB -0.203 40.617 40.800 0.033 0.000 0.961 28 D HN 0.514 nan 8.370 nan 0.000 0.460 29 A N 0.799 123.654 122.820 0.058 0.000 1.898 29 A HA 0.020 4.340 4.320 -0.000 0.000 0.216 29 A C 2.245 179.882 177.584 0.088 0.000 1.181 29 A CA 1.755 53.832 52.037 0.068 0.000 0.620 29 A CB -0.885 18.166 19.000 0.085 0.000 0.819 29 A HN 0.233 nan 8.150 nan 0.000 0.442 30 A N 0.043 122.926 122.820 0.105 0.000 1.883 30 A HA -0.215 4.105 4.320 -0.000 0.000 0.217 30 A C 1.901 179.571 177.584 0.143 0.000 1.186 30 A CA 1.801 53.938 52.037 0.167 0.000 0.624 30 A CB -0.638 18.457 19.000 0.158 0.000 0.822 30 A HN 0.633 nan 8.150 nan 0.000 0.444 31 E N -0.344 119.904 120.200 0.081 0.000 2.058 31 E HA -0.238 4.111 4.350 -0.000 0.000 0.194 31 E C 2.012 178.617 176.600 0.009 0.000 0.997 31 E CA 1.569 57.995 56.400 0.044 0.000 0.801 31 E CB -0.245 29.463 29.700 0.013 0.000 0.746 31 E HN 0.747 nan 8.360 nan 0.000 0.450 32 E N 0.584 120.791 120.200 0.011 0.000 2.160 32 E HA -0.213 4.136 4.350 -0.000 0.000 0.195 32 E C 1.670 178.254 176.600 -0.026 0.000 0.991 32 E CA 0.986 57.383 56.400 -0.005 0.000 0.810 32 E CB 0.004 29.707 29.700 0.006 0.000 0.742 32 E HN 0.277 nan 8.360 nan 0.000 0.466 33 Q N -0.977 118.816 119.800 -0.012 0.000 2.280 33 Q HA 0.124 4.463 4.340 -0.000 0.000 0.202 33 Q C 0.564 176.401 176.000 -0.272 0.000 0.903 33 Q CA 0.347 56.120 55.803 -0.050 0.000 0.948 33 Q CB 1.051 29.834 28.738 0.075 0.000 1.058 33 Q HN 0.380 nan 8.270 nan 0.000 0.493 34 G N 0.282 108.910 108.800 -0.287 0.000 2.144 34 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.218 34 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.218 34 G C -0.664 173.884 174.900 -0.587 0.000 0.988 34 G CA -0.522 44.309 45.100 -0.449 0.000 0.659 34 G HN 0.285 nan 8.290 nan 0.000 0.522 35 Y N 1.852 122.138 120.300 -0.024 0.000 2.575 35 Y HA 0.458 5.009 4.550 0.001 0.000 0.326 35 Y C 0.080 176.011 175.900 0.053 0.000 0.979 35 Y CA -1.854 56.244 58.100 -0.003 0.000 1.286 35 Y CB 0.802 39.262 38.460 0.001 0.000 1.093 35 Y HN 0.032 nan 8.280 nan 0.000 0.501 36 D N 3.647 124.155 120.400 0.179 0.000 2.382 36 D HA 0.397 5.037 4.640 -0.000 0.000 0.245 36 D C -0.209 176.212 176.300 0.202 0.000 1.120 36 D CA 0.384 54.488 54.000 0.172 0.000 0.890 36 D CB 1.357 42.240 40.800 0.140 0.000 1.201 36 D HN 0.438 nan 8.370 nan 0.000 0.433 37 L N 2.035 123.370 121.223 0.186 0.000 2.376 37 L HA 0.380 4.719 4.340 -0.000 0.000 0.258 37 L C -2.414 174.514 176.870 0.096 0.000 1.013 37 L CA -2.047 52.857 54.840 0.106 0.000 0.822 37 L CB 2.352 44.459 42.059 0.080 0.000 1.388 37 L HN 0.077 nan 8.230 nan 0.000 0.413 38 P HA 0.295 nan 4.420 nan 0.000 0.269 38 P C -1.292 176.050 177.300 0.070 0.000 1.209 38 P CA 0.151 63.191 63.100 -0.101 0.000 0.776 38 P CB 0.356 31.913 31.700 -0.237 0.000 0.876 39 F N -1.388 118.503 119.950 -0.098 0.000 2.773 39 F HA 0.682 5.207 4.527 -0.002 0.000 0.314 39 F C 0.168 175.918 175.800 -0.084 0.000 1.160 39 F CA -0.719 57.223 58.000 -0.097 0.000 0.920 39 F CB 0.636 39.589 39.000 -0.079 0.000 1.323 39 F HN 0.211 nan 8.300 nan 0.000 0.457 40 S N -0.364 115.377 115.700 0.069 0.000 4.098 40 S HA 0.044 4.514 4.470 -0.000 0.000 0.193 40 S C 1.637 176.308 174.600 0.118 0.000 1.049 40 S CA 0.697 58.890 58.200 -0.012 0.000 1.034 40 S CB -0.569 62.583 63.200 -0.082 0.000 1.380 40 S HN 1.249 nan 8.310 nan 0.000 0.629 41 C N 2.930 122.261 119.300 0.051 0.000 2.446 41 C HA 0.466 4.925 4.460 -0.000 0.000 0.279 41 C C 1.422 176.438 174.990 0.044 0.000 1.366 41 C CA 0.722 59.761 59.018 0.035 0.000 1.763 41 C CB -1.636 26.096 27.740 -0.013 0.000 1.929 41 C HN 0.774 nan 8.230 nan 0.000 0.509 42 R N -0.206 120.316 120.500 0.037 0.000 3.758 42 R HA -0.213 4.127 4.340 -0.000 0.000 0.299 42 R C 0.645 176.894 176.300 -0.086 0.000 1.182 42 R CA 0.693 56.761 56.100 -0.052 0.000 0.809 42 R CB -2.097 28.151 30.300 -0.088 0.000 1.249 42 R HN 0.852 nan 8.270 nan 0.000 0.497 43 A N -0.690 122.089 122.820 -0.070 0.000 2.635 43 A HA 0.523 4.843 4.320 -0.000 0.000 0.279 43 A C 1.297 178.842 177.584 -0.066 0.000 1.122 43 A CA 0.735 52.737 52.037 -0.059 0.000 0.965 43 A CB 0.872 19.864 19.000 -0.015 0.000 1.221 43 A HN 0.788 nan 8.150 nan 0.000 0.566 44 G N -1.356 107.388 108.800 -0.093 0.000 2.148 44 G HA2 0.018 3.977 3.960 -0.000 0.000 0.254 44 G HA3 0.018 3.977 3.960 -0.000 0.000 0.254 44 G C 0.736 175.648 174.900 0.020 0.000 0.981 44 G CA 0.509 45.572 45.100 -0.060 0.000 0.670 44 G HN 1.732 nan 8.290 nan 0.000 0.528 45 A N -1.044 121.781 122.820 0.009 0.000 2.606 45 A HA 0.686 5.006 4.320 -0.000 0.000 0.290 45 A C 1.043 178.634 177.584 0.012 0.000 1.174 45 A CA 1.251 53.339 52.037 0.086 0.000 0.958 45 A CB -0.394 18.644 19.000 0.063 0.000 1.194 45 A HN 2.063 nan 8.150 nan 0.000 0.526 46 C N -2.698 116.432 119.300 -0.282 0.000 3.292 46 C HA 0.798 5.257 4.460 -0.000 0.000 0.369 46 C C 1.103 175.438 174.990 -1.091 0.000 1.664 46 C CA 0.359 58.924 59.018 -0.755 0.000 1.204 46 C CB 1.117 28.641 27.740 -0.359 0.000 1.978 46 C HN 0.624 nan 8.230 nan 0.000 0.435 47 S N -1.116 114.000 115.700 -0.974 0.000 2.559 47 S HA 0.131 4.601 4.470 -0.000 0.000 0.226 47 S C 0.879 175.309 174.600 -0.284 0.000 1.000 47 S CA 0.738 58.587 58.200 -0.585 0.000 0.948 47 S CB -0.460 62.442 63.200 -0.497 0.000 0.870 47 S HN 0.893 nan 8.310 nan 0.000 0.497 48 T N 2.300 116.706 114.554 -0.247 0.000 2.788 48 T HA -0.118 4.232 4.350 -0.000 0.000 0.268 48 T C 1.862 176.493 174.700 -0.115 0.000 1.044 48 T CA 1.658 63.663 62.100 -0.158 0.000 1.139 48 T CB -0.802 67.983 68.868 -0.138 0.000 0.867 48 T HN 0.884 nan 8.240 nan 0.000 0.454 49 C N 1.855 121.101 119.300 -0.091 0.000 2.559 49 C HA 0.791 5.251 4.460 -0.000 0.000 0.300 49 C C 1.225 176.184 174.990 -0.053 0.000 1.288 49 C CA -1.841 57.142 59.018 -0.059 0.000 1.699 49 C CB -1.992 25.731 27.740 -0.028 0.000 1.819 49 C HN 0.438 nan 8.230 nan 0.000 0.600 50 A N 0.983 123.775 122.820 -0.047 0.000 2.498 50 A HA 0.567 4.887 4.320 -0.000 0.000 0.239 50 A C 0.724 178.345 177.584 0.061 0.000 1.068 50 A CA 0.912 52.964 52.037 0.024 0.000 0.766 50 A CB -0.230 18.791 19.000 0.034 0.000 1.003 50 A HN 1.056 nan 8.150 nan 0.000 0.497 51 G N 0.351 109.210 108.800 0.099 0.000 2.818 51 G HA2 0.613 4.573 3.960 -0.000 0.000 0.286 51 G HA3 0.613 4.573 3.960 -0.000 0.000 0.286 51 G C -0.991 173.957 174.900 0.080 0.000 1.364 51 G CA -0.649 44.502 45.100 0.084 0.000 0.938 51 G HN 0.800 nan 8.290 nan 0.000 0.490 52 K N 0.349 120.730 120.400 -0.032 0.000 2.541 52 K HA 0.440 4.760 4.320 -0.000 0.000 0.250 52 K C -0.662 175.845 176.600 -0.156 0.000 0.950 52 K CA -0.641 55.509 56.287 -0.228 0.000 0.805 52 K CB 1.671 33.953 32.500 -0.363 0.000 1.166 52 K HN 0.382 nan 8.250 nan 0.000 0.430 53 L N 4.049 125.178 121.223 -0.158 0.000 2.456 53 L HA 0.049 4.388 4.340 -0.000 0.000 0.272 53 L C 1.128 177.939 176.870 -0.100 0.000 1.189 53 L CA -0.245 54.534 54.840 -0.102 0.000 0.846 53 L CB 0.997 43.003 42.059 -0.088 0.000 1.111 53 L HN 0.559 nan 8.230 nan 0.000 0.475 54 V N 0.495 120.367 119.914 -0.070 0.000 2.690 54 V HA 0.079 4.199 4.120 -0.000 0.000 0.240 54 V C 0.565 176.630 176.094 -0.049 0.000 1.078 54 V CA 1.059 63.325 62.300 -0.057 0.000 1.102 54 V CB 0.715 32.511 31.823 -0.045 0.000 0.800 54 V HN 0.916 nan 8.190 nan 0.000 0.479 55 S N -1.499 114.173 115.700 -0.046 0.000 2.547 55 S HA 0.715 5.184 4.470 -0.000 0.000 0.270 55 S C -0.307 174.263 174.600 -0.050 0.000 1.150 55 S CA -0.035 58.139 58.200 -0.043 0.000 0.850 55 S CB 1.731 64.911 63.200 -0.033 0.000 1.118 55 S HN 1.650 nan 8.310 nan 0.000 0.461 56 G N 0.803 109.569 108.800 -0.057 0.000 2.710 56 G HA2 0.342 4.302 3.960 -0.000 0.000 0.668 56 G HA3 0.342 4.302 3.960 -0.000 0.000 0.668 56 G C -0.326 174.525 174.900 -0.083 0.000 1.320 56 G CA -0.014 45.037 45.100 -0.081 0.000 0.860 56 G HN 2.320 nan 8.290 nan 0.000 0.538 57 T N -2.863 111.623 114.554 -0.114 0.000 2.916 57 T HA 0.939 5.289 4.350 -0.000 0.000 0.292 57 T C 0.124 174.773 174.700 -0.086 0.000 1.055 57 T CA 0.062 62.109 62.100 -0.088 0.000 1.009 57 T CB 1.848 70.666 68.868 -0.083 0.000 1.118 57 T HN 2.303 nan 8.240 nan 0.000 0.497 58 V N -1.431 118.464 119.914 -0.032 0.000 3.074 58 V HA 0.845 4.965 4.120 -0.000 0.000 0.314 58 V C -1.476 174.651 176.094 0.055 0.000 1.117 58 V CA -1.046 61.265 62.300 0.018 0.000 1.014 58 V CB 1.963 33.804 31.823 0.029 0.000 1.057 58 V HN 1.019 nan 8.190 nan 0.000 0.438 59 D N 2.116 122.592 120.400 0.127 0.000 2.441 59 D HA 0.362 5.001 4.640 -0.000 0.000 0.231 59 D C 0.194 176.604 176.300 0.183 0.000 1.073 59 D CA -0.215 53.883 54.000 0.164 0.000 0.850 59 D CB 1.509 42.440 40.800 0.219 0.000 1.062 59 D HN 0.831 nan 8.370 nan 0.000 0.524 60 Q N 1.949 121.810 119.800 0.101 0.000 2.211 60 Q HA 0.162 4.502 4.340 -0.000 0.000 0.301 60 Q C 0.496 176.531 176.000 0.059 0.000 0.884 60 Q CA -0.421 55.413 55.803 0.050 0.000 1.115 60 Q CB 0.314 29.058 28.738 0.010 0.000 1.217 60 Q HN 0.280 nan 8.270 nan 0.000 0.451 61 S N -0.217 115.544 115.700 0.102 0.000 2.442 61 S HA -0.178 4.291 4.470 -0.000 0.000 0.236 61 S C 0.980 175.626 174.600 0.077 0.000 1.007 61 S CA 1.250 59.502 58.200 0.087 0.000 0.965 61 S CB -0.159 63.099 63.200 0.096 0.000 0.773 61 S HN 0.368 nan 8.310 nan 0.000 0.504 62 D N 1.756 122.207 120.400 0.084 0.000 2.348 62 D HA 0.018 4.657 4.640 -0.000 0.000 0.216 62 D C 1.005 177.310 176.300 0.009 0.000 0.970 62 D CA 0.579 54.614 54.000 0.059 0.000 0.889 62 D CB -0.312 40.534 40.800 0.077 0.000 0.912 62 D HN 0.853 nan 8.370 nan 0.000 0.524 63 Q N 0.232 120.032 119.800 -0.000 0.000 2.417 63 Q HA 0.243 4.583 4.340 -0.000 0.000 0.241 63 Q C 0.776 176.797 176.000 0.036 0.000 1.008 63 Q CA 0.133 55.939 55.803 0.005 0.000 0.901 63 Q CB 1.172 29.916 28.738 0.011 0.000 1.259 63 Q HN -0.076 nan 8.270 nan 0.000 0.489 64 S N 0.544 116.281 115.700 0.061 0.000 2.648 64 S HA 0.086 4.556 4.470 -0.000 0.000 0.270 64 S C 1.008 175.659 174.600 0.086 0.000 1.082 64 S CA -0.189 58.049 58.200 0.063 0.000 1.116 64 S CB -0.474 62.758 63.200 0.054 0.000 1.040 64 S HN 0.593 nan 8.310 nan 0.000 0.572 65 F N 3.087 123.027 119.950 -0.015 0.000 2.163 65 F HA 0.421 4.948 4.527 0.000 0.000 0.297 65 F C 0.544 176.337 175.800 -0.012 0.000 1.094 65 F CA 0.508 58.499 58.000 -0.016 0.000 1.290 65 F CB -0.076 38.910 39.000 -0.023 0.000 1.017 65 F HN 0.060 nan 8.300 nan 0.000 0.483 66 L N 1.870 123.161 121.223 0.114 0.000 2.416 66 L HA 0.127 4.467 4.340 -0.000 0.000 0.272 66 L C -0.060 176.790 176.870 -0.032 0.000 1.161 66 L CA -0.716 54.153 54.840 0.048 0.000 0.845 66 L CB 0.175 42.307 42.059 0.123 0.000 1.119 66 L HN 0.223 nan 8.230 nan 0.000 0.464 67 D N 0.224 120.589 120.400 -0.059 0.000 2.411 67 D HA 0.026 4.666 4.640 -0.000 0.000 0.251 67 D C 0.362 176.663 176.300 0.002 0.000 1.201 67 D CA -0.507 53.467 54.000 -0.044 0.000 0.996 67 D CB 0.716 41.477 40.800 -0.066 0.000 1.101 67 D HN 0.358 nan 8.370 nan 0.000 0.504 68 D N -0.942 119.460 120.400 0.002 0.000 2.178 68 D HA -0.110 4.530 4.640 -0.000 0.000 0.202 68 D C 1.146 177.465 176.300 0.031 0.000 0.974 68 D CA 0.842 54.853 54.000 0.017 0.000 0.841 68 D CB -0.058 40.748 40.800 0.010 0.000 0.953 68 D HN 0.371 nan 8.370 nan 0.000 0.478 69 D N 0.312 120.729 120.400 0.027 0.000 2.117 69 D HA -0.123 4.517 4.640 -0.000 0.000 0.197 69 D C 2.070 178.421 176.300 0.085 0.000 0.987 69 D CA 0.734 54.760 54.000 0.043 0.000 0.829 69 D CB -0.180 40.636 40.800 0.027 0.000 0.961 69 D HN 0.357 nan 8.370 nan 0.000 0.460 70 Q N 0.166 120.022 119.800 0.094 0.000 2.084 70 Q HA -0.094 4.246 4.340 -0.000 0.000 0.202 70 Q C 2.490 178.633 176.000 0.238 0.000 0.978 70 Q CA 0.806 56.717 55.803 0.179 0.000 0.844 70 Q CB -0.038 28.757 28.738 0.094 0.000 0.898 70 Q HN 0.342 nan 8.270 nan 0.000 0.426 71 I N 0.687 121.339 120.570 0.136 0.000 2.226 71 I HA -0.286 3.884 4.170 -0.000 0.000 0.245 71 I C 2.489 178.650 176.117 0.073 0.000 1.100 71 I CA 1.265 62.628 61.300 0.106 0.000 1.374 71 I CB -0.280 37.761 38.000 0.068 0.000 1.057 71 I HN 0.305 nan 8.210 nan 0.000 0.413 72 E N 1.486 121.724 120.200 0.065 0.000 2.118 72 E HA -0.248 4.102 4.350 -0.000 0.000 0.195 72 E C 2.100 178.721 176.600 0.035 0.000 0.992 72 E CA 1.346 57.771 56.400 0.041 0.000 0.804 72 E CB -0.036 29.685 29.700 0.035 0.000 0.741 72 E HN 0.498 nan 8.360 nan 0.000 0.458 73 A N -0.194 122.673 122.820 0.078 0.000 2.209 73 A HA 0.181 4.501 4.320 -0.000 0.000 0.212 73 A C 1.752 179.266 177.584 -0.116 0.000 1.158 73 A CA 1.058 53.128 52.037 0.055 0.000 0.742 73 A CB -0.391 18.739 19.000 0.217 0.000 0.790 73 A HN 0.546 nan 8.150 nan 0.000 0.472 74 G N -2.912 105.825 108.800 -0.104 0.000 2.163 74 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.213 74 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.213 74 G C -0.104 174.634 174.900 -0.269 0.000 0.991 74 G CA -0.040 44.944 45.100 -0.193 0.000 0.653 74 G HN 0.355 nan 8.290 nan 0.000 0.518 75 Y N -0.182 120.131 120.300 0.022 0.000 2.346 75 Y HA 0.532 5.082 4.550 -0.001 0.000 0.330 75 Y C 0.779 176.691 175.900 0.019 0.000 1.178 75 Y CA -0.350 57.765 58.100 0.025 0.000 1.331 75 Y CB 1.570 40.055 38.460 0.042 0.000 1.253 75 Y HN 0.083 nan 8.280 nan 0.000 0.529 76 V N 4.425 124.430 119.914 0.152 0.000 2.760 76 V HA 0.285 4.405 4.120 -0.000 0.000 0.309 76 V C -0.636 175.493 176.094 0.057 0.000 1.077 76 V CA -1.174 61.169 62.300 0.072 0.000 0.910 76 V CB 2.128 33.964 31.823 0.023 0.000 1.008 76 V HN 0.527 nan 8.190 nan 0.000 0.424 77 L N 4.116 125.349 121.223 0.016 0.000 2.282 77 L HA 0.235 4.575 4.340 -0.000 0.000 0.287 77 L C 1.804 178.620 176.870 -0.091 0.000 1.075 77 L CA -0.130 54.688 54.840 -0.036 0.000 0.839 77 L CB 1.148 43.180 42.059 -0.045 0.000 1.219 77 L HN 0.976 nan 8.230 nan 0.000 0.434 78 T N -2.848 111.664 114.554 -0.071 0.000 2.929 78 T HA -0.196 4.154 4.350 -0.000 0.000 0.271 78 T C 1.734 176.344 174.700 -0.150 0.000 1.085 78 T CA 1.127 63.180 62.100 -0.078 0.000 1.125 78 T CB -0.492 68.356 68.868 -0.034 0.000 0.874 78 T HN 0.835 nan 8.240 nan 0.000 0.494 79 C N 1.444 120.620 119.300 -0.206 0.000 2.472 79 C HA 0.392 4.852 4.460 -0.000 0.000 0.278 79 C C 1.895 176.451 174.990 -0.723 0.000 1.447 79 C CA -0.059 58.767 59.018 -0.319 0.000 1.773 79 C CB -1.607 25.987 27.740 -0.244 0.000 1.793 79 C HN 0.582 nan 8.230 nan 0.000 0.544 80 V N -2.455 117.010 119.914 -0.748 0.000 3.111 80 V HA 0.689 4.809 4.120 -0.000 0.000 0.343 80 V C 0.424 176.107 176.094 -0.685 0.000 1.417 80 V CA 0.301 61.865 62.300 -1.227 0.000 1.142 80 V CB -0.989 30.436 31.823 -0.664 0.000 1.114 80 V HN 0.548 nan 8.190 nan 0.000 0.520 81 A N 0.357 122.956 122.820 -0.369 0.000 2.271 81 A HA 0.842 5.161 4.320 -0.000 0.000 0.317 81 A C -1.049 176.540 177.584 0.008 0.000 1.245 81 A CA -0.434 51.537 52.037 -0.110 0.000 0.857 81 A CB 0.469 19.439 19.000 -0.051 0.000 1.175 81 A HN 0.400 nan 8.150 nan 0.000 0.512 82 Y N 3.492 123.925 120.300 0.222 0.000 2.308 82 Y HA 0.410 4.959 4.550 -0.001 0.000 0.329 82 Y C -1.807 174.158 175.900 0.108 0.000 1.111 82 Y CA -2.362 55.844 58.100 0.177 0.000 1.179 82 Y CB 0.882 39.427 38.460 0.141 0.000 1.201 82 Y HN 0.500 nan 8.280 nan 0.000 0.483 83 P HA 0.057 nan 4.420 nan 0.000 0.271 83 P C 0.173 177.481 177.300 0.013 0.000 1.218 83 P CA -0.146 63.017 63.100 0.106 0.000 0.780 83 P CB 1.215 33.021 31.700 0.178 0.000 0.901 84 T N -2.201 112.201 114.554 -0.253 0.000 3.091 84 T HA 0.317 4.667 4.350 -0.000 0.000 0.277 84 T C 0.464 174.681 174.700 -0.804 0.000 0.996 84 T CA -0.162 61.735 62.100 -0.338 0.000 0.897 84 T CB -0.422 68.391 68.868 -0.092 0.000 1.109 84 T HN 0.630 nan 8.240 nan 0.000 0.534 85 S N -0.292 114.680 115.700 -1.214 0.000 2.661 85 S HA 0.513 4.983 4.470 -0.000 0.000 0.268 85 S C -2.100 172.016 174.600 -0.808 0.000 1.162 85 S CA -0.960 56.579 58.200 -1.101 0.000 0.817 85 S CB 0.734 63.686 63.200 -0.414 0.000 1.141 85 S HN -0.002 nan 8.310 nan 0.000 0.477 86 D N 0.528 120.787 120.400 -0.236 0.000 2.443 86 D HA 0.515 5.154 4.640 -0.000 0.000 0.239 86 D C -0.517 175.742 176.300 -0.068 0.000 1.136 86 D CA 0.303 54.295 54.000 -0.012 0.000 0.879 86 D CB 1.036 41.877 40.800 0.069 0.000 1.195 86 D HN 0.470 nan 8.370 nan 0.000 0.443 87 V N 2.299 122.199 119.914 -0.024 0.000 2.735 87 V HA 0.363 4.483 4.120 -0.000 0.000 0.310 87 V C -0.161 175.925 176.094 -0.012 0.000 1.061 87 V CA -0.847 61.434 62.300 -0.033 0.000 0.913 87 V CB 2.366 34.172 31.823 -0.029 0.000 1.005 87 V HN 0.234 nan 8.190 nan 0.000 0.428 88 V N 5.702 125.602 119.914 -0.023 0.000 2.417 88 V HA 0.610 4.730 4.120 -0.000 0.000 0.291 88 V C -0.424 175.652 176.094 -0.029 0.000 1.024 88 V CA -0.478 61.809 62.300 -0.022 0.000 0.861 88 V CB 1.682 33.490 31.823 -0.024 0.000 0.985 88 V HN 0.735 nan 8.190 nan 0.000 0.436 89 I N 3.555 124.111 120.570 -0.024 0.000 2.607 89 I HA 0.450 4.620 4.170 -0.000 0.000 0.290 89 I C -0.421 175.686 176.117 -0.017 0.000 1.129 89 I CA -0.426 60.859 61.300 -0.025 0.000 1.042 89 I CB 2.327 40.319 38.000 -0.014 0.000 1.242 89 I HN 0.650 nan 8.210 nan 0.000 0.421 90 Q N 4.937 124.726 119.800 -0.019 0.000 2.286 90 Q HA 0.319 4.659 4.340 -0.000 0.000 0.257 90 Q C -0.120 175.905 176.000 0.043 0.000 0.941 90 Q CA -0.344 55.461 55.803 0.005 0.000 0.912 90 Q CB 1.290 30.027 28.738 -0.002 0.000 1.192 90 Q HN 0.685 nan 8.270 nan 0.000 0.410 91 T N -1.578 113.029 114.554 0.088 0.000 2.897 91 T HA 0.291 4.641 4.350 -0.000 0.000 0.278 91 T C -0.246 174.594 174.700 0.234 0.000 0.981 91 T CA -0.693 61.493 62.100 0.143 0.000 0.973 91 T CB 0.549 69.537 68.868 0.200 0.000 1.092 91 T HN 0.826 nan 8.240 nan 0.000 0.543 92 H N -0.822 118.266 119.070 0.029 0.000 2.819 92 H HA -0.065 4.491 4.556 -0.001 0.000 0.315 92 H C 0.162 175.506 175.328 0.027 0.000 1.242 92 H CA 0.563 56.623 56.048 0.021 0.000 1.157 92 H CB -1.550 28.219 29.762 0.013 0.000 1.451 92 H HN 0.452 nan 8.280 nan 0.000 0.430 93 K N 0.230 120.700 120.400 0.117 0.000 2.373 93 K HA 0.073 4.393 4.320 -0.000 0.000 0.202 93 K C 1.712 178.350 176.600 0.063 0.000 1.025 93 K CA 0.413 56.779 56.287 0.132 0.000 1.115 93 K CB 0.593 33.235 32.500 0.237 0.000 0.858 93 K HN 0.641 nan 8.250 nan 0.000 0.525 94 E N 1.825 122.028 120.200 0.004 0.000 2.114 94 E HA -0.219 4.130 4.350 -0.000 0.000 0.199 94 E C 0.913 177.455 176.600 -0.096 0.000 1.008 94 E CA 1.325 57.687 56.400 -0.064 0.000 0.810 94 E CB 0.291 29.943 29.700 -0.081 0.000 0.739 94 E HN 0.116 nan 8.360 nan 0.000 0.456 95 E N 0.506 120.664 120.200 -0.070 0.000 2.472 95 E HA -0.128 4.222 4.350 -0.000 0.000 0.200 95 E C 0.959 177.461 176.600 -0.163 0.000 1.046 95 E CA 0.595 56.927 56.400 -0.114 0.000 0.871 95 E CB -0.024 29.635 29.700 -0.068 0.000 0.806 95 E HN 0.379 nan 8.360 nan 0.000 0.533 96 D N -0.078 120.249 120.400 -0.120 0.000 2.347 96 D HA 0.017 4.657 4.640 -0.000 0.000 0.215 96 D C 0.615 176.756 176.300 -0.266 0.000 0.976 96 D CA 0.359 54.286 54.000 -0.122 0.000 0.884 96 D CB 0.256 41.070 40.800 0.023 0.000 0.915 96 D HN 0.148 nan 8.370 nan 0.000 0.526 97 L N -0.023 121.003 121.223 -0.329 0.000 2.360 97 L HA 0.363 4.703 4.340 -0.000 0.000 0.271 97 L C -0.343 176.337 176.870 -0.318 0.000 1.057 97 L CA -0.803 53.876 54.840 -0.268 0.000 0.803 97 L CB 0.880 42.822 42.059 -0.195 0.000 1.207 97 L HN -0.128 nan 8.230 nan 0.000 0.445 98 Y N 0.000 120.267 120.300 -0.055 0.000 2.660 98 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 98 Y CA 0.000 58.083 58.100 -0.028 0.000 1.940 98 Y CB 0.000 38.442 38.460 -0.030 0.000 1.050 98 Y HN 0.000 nan 8.280 nan 0.000 0.758