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 1brs_1_D DATA FIRST_RESID 1 DATA SEQUENCE KKAVINGEQI RSISDLHQTL KKELALPEYY GENLDALWDA LTGWVEYPLV DATA SEQUENCE LEWRQFEQSK QLTXXGAESV LQVFREAKAE GADITIILS 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.597 176.600 -0.006 0.000 0.988 1 K CA 0.000 56.275 56.287 -0.019 0.000 0.838 1 K CB 0.000 32.471 32.500 -0.049 0.000 1.064 2 K N 2.419 122.812 120.400 -0.011 0.000 2.292 2 K HA 0.898 5.217 4.320 -0.001 0.000 0.257 2 K C -1.492 175.094 176.600 -0.024 0.000 0.940 2 K CA -0.388 55.893 56.287 -0.010 0.000 0.811 2 K CB 1.858 34.352 32.500 -0.009 0.000 1.120 2 K HN 0.542 nan 8.250 nan 0.000 0.428 3 A N 3.549 126.349 122.820 -0.033 0.000 2.343 3 A HA 0.687 5.006 4.320 -0.001 0.000 0.316 3 A C -1.293 176.244 177.584 -0.079 0.000 1.104 3 A CA -0.726 51.276 52.037 -0.060 0.000 0.768 3 A CB 1.291 20.254 19.000 -0.062 0.000 1.213 3 A HN 0.456 nan 8.150 nan 0.000 0.456 4 V N 3.719 123.580 119.914 -0.089 0.000 2.540 4 V HA 0.434 4.553 4.120 -0.001 0.000 0.302 4 V C -0.450 175.555 176.094 -0.149 0.000 1.035 4 V CA -0.231 62.016 62.300 -0.088 0.000 0.873 4 V CB 1.553 33.346 31.823 -0.051 0.000 0.992 4 V HN 0.758 nan 8.190 nan 0.000 0.428 5 I N 3.997 124.448 120.570 -0.197 0.000 2.355 5 I HA 0.379 4.548 4.170 -0.001 0.000 0.288 5 I C -0.158 175.874 176.117 -0.141 0.000 0.999 5 I CA -0.345 60.766 61.300 -0.314 0.000 1.163 5 I CB 1.320 38.832 38.000 -0.812 0.000 1.316 5 I HN 0.606 nan 8.210 nan 0.000 0.454 6 N N 4.866 123.514 118.700 -0.087 0.000 2.555 6 N HA 0.152 4.891 4.740 -0.001 0.000 0.244 6 N C 1.425 176.941 175.510 0.011 0.000 1.114 6 N CA -0.112 52.931 53.050 -0.011 0.000 0.963 6 N CB 1.289 39.768 38.487 -0.013 0.000 1.276 6 N HN 0.823 nan 8.380 nan 0.000 0.510 7 G N 1.813 110.670 108.800 0.094 0.000 2.507 7 G HA2 -0.354 3.606 3.960 -0.001 0.000 0.221 7 G HA3 -0.354 3.606 3.960 -0.001 0.000 0.221 7 G C 1.435 176.372 174.900 0.063 0.000 1.119 7 G CA 0.766 45.952 45.100 0.142 0.000 0.751 7 G HN 0.624 nan 8.290 nan 0.000 0.574 8 E N 0.695 120.922 120.200 0.045 0.000 2.347 8 E HA -0.108 4.241 4.350 -0.001 0.000 0.196 8 E C 1.881 178.486 176.600 0.009 0.000 1.008 8 E CA 0.817 57.231 56.400 0.024 0.000 0.852 8 E CB -0.435 29.279 29.700 0.023 0.000 0.783 8 E HN 0.569 nan 8.360 nan 0.000 0.505 9 Q N 0.190 119.991 119.800 0.001 0.000 2.403 9 Q HA 0.145 4.485 4.340 -0.001 0.000 0.203 9 Q C -0.058 175.934 176.000 -0.014 0.000 0.932 9 Q CA -0.048 55.749 55.803 -0.009 0.000 0.945 9 Q CB 0.446 29.174 28.738 -0.016 0.000 1.045 9 Q HN 0.206 nan 8.270 nan 0.000 0.511 10 I N 1.618 122.180 120.570 -0.013 0.000 2.308 10 I HA 0.069 4.239 4.170 -0.001 0.000 0.293 10 I C 0.808 176.921 176.117 -0.006 0.000 1.078 10 I CA 0.260 61.550 61.300 -0.016 0.000 1.292 10 I CB 0.767 38.755 38.000 -0.020 0.000 1.423 10 I HN 0.127 nan 8.210 nan 0.000 0.493 11 R N 3.509 124.006 120.500 -0.004 0.000 2.362 11 R HA 0.213 4.553 4.340 -0.001 0.000 0.227 11 R C 0.244 176.547 176.300 0.005 0.000 0.905 11 R CA 0.092 56.192 56.100 0.000 0.000 1.067 11 R CB 0.178 30.478 30.300 0.001 0.000 1.078 11 R HN 0.714 nan 8.270 nan 0.000 0.516 12 S N -1.292 114.413 115.700 0.009 0.000 2.636 12 S HA 0.208 4.677 4.470 -0.001 0.000 0.268 12 S C 0.452 175.069 174.600 0.028 0.000 1.159 12 S CA -0.837 57.375 58.200 0.020 0.000 0.815 12 S CB 0.619 63.834 63.200 0.025 0.000 1.130 12 S HN -0.101 nan 8.310 nan 0.000 0.471 13 I N 2.033 122.633 120.570 0.049 0.000 2.286 13 I HA -0.048 4.122 4.170 -0.001 0.000 0.248 13 I C 2.543 178.736 176.117 0.126 0.000 1.115 13 I CA 2.275 63.622 61.300 0.078 0.000 1.392 13 I CB -0.658 37.412 38.000 0.117 0.000 1.065 13 I HN 0.900 nan 8.210 nan 0.000 0.418 14 S N 0.107 115.880 115.700 0.122 0.000 2.383 14 S HA -0.227 4.243 4.470 -0.001 0.000 0.229 14 S C 1.878 176.536 174.600 0.097 0.000 1.030 14 S CA 1.833 60.111 58.200 0.130 0.000 1.002 14 S CB -0.545 62.697 63.200 0.071 0.000 0.829 14 S HN 0.518 nan 8.310 nan 0.000 0.467 15 D N 0.988 121.416 120.400 0.046 0.000 2.104 15 D HA -0.068 4.572 4.640 -0.001 0.000 0.194 15 D C 1.909 178.200 176.300 -0.014 0.000 0.994 15 D CA 1.025 55.033 54.000 0.013 0.000 0.830 15 D CB -0.617 40.179 40.800 -0.006 0.000 0.959 15 D HN 0.356 nan 8.370 nan 0.000 0.452 16 L N 0.978 122.175 121.223 -0.042 0.000 1.989 16 L HA -0.186 4.154 4.340 -0.001 0.000 0.211 16 L C 2.175 178.967 176.870 -0.130 0.000 1.071 16 L CA 1.906 56.663 54.840 -0.138 0.000 0.749 16 L CB -0.972 40.988 42.059 -0.165 0.000 0.890 16 L HN 0.193 nan 8.230 nan 0.000 0.431 17 H N -0.871 118.243 119.070 0.074 0.000 2.422 17 H HA -0.120 4.436 4.556 -0.001 0.000 0.298 17 H C 2.196 177.606 175.328 0.137 0.000 1.098 17 H CA 1.512 57.659 56.048 0.164 0.000 1.315 17 H CB 0.116 29.986 29.762 0.179 0.000 1.382 17 H HN 0.455 nan 8.280 nan 0.000 0.523 18 Q N -0.067 119.832 119.800 0.166 0.000 2.079 18 Q HA -0.066 4.274 4.340 -0.001 0.000 0.200 18 Q C 2.358 178.368 176.000 0.017 0.000 0.974 18 Q CA 1.178 57.033 55.803 0.088 0.000 0.840 18 Q CB -0.759 28.010 28.738 0.051 0.000 0.898 18 Q HN 0.419 nan 8.270 nan 0.000 0.430 19 T N 2.063 116.601 114.554 -0.026 0.000 2.746 19 T HA -0.072 4.277 4.350 -0.001 0.000 0.267 19 T C 2.055 176.697 174.700 -0.096 0.000 1.039 19 T CA 0.831 62.883 62.100 -0.079 0.000 1.142 19 T CB -0.231 68.557 68.868 -0.134 0.000 0.866 19 T HN 0.152 nan 8.240 nan 0.000 0.444 20 L N 0.652 121.819 121.223 -0.092 0.000 2.017 20 L HA -0.116 4.223 4.340 -0.001 0.000 0.208 20 L C 2.747 179.518 176.870 -0.164 0.000 1.073 20 L CA 1.442 56.221 54.840 -0.101 0.000 0.745 20 L CB -0.524 41.507 42.059 -0.047 0.000 0.894 20 L HN 0.231 nan 8.230 nan 0.000 0.432 21 K N 0.639 120.946 120.400 -0.156 0.000 2.032 21 K HA -0.283 4.036 4.320 -0.001 0.000 0.209 21 K C 2.243 178.757 176.600 -0.143 0.000 1.048 21 K CA 1.949 58.107 56.287 -0.214 0.000 0.927 21 K CB 0.055 32.530 32.500 -0.041 0.000 0.712 21 K HN -0.019 nan 8.250 nan 0.000 0.441 22 K N 1.038 121.386 120.400 -0.086 0.000 1.991 22 K HA -0.098 4.222 4.320 -0.001 0.000 0.207 22 K C 1.886 178.446 176.600 -0.067 0.000 1.045 22 K CA 1.699 57.947 56.287 -0.065 0.000 0.937 22 K CB -0.190 32.281 32.500 -0.049 0.000 0.720 22 K HN 0.071 nan 8.250 nan 0.000 0.438 23 E N 0.472 120.626 120.200 -0.076 0.000 2.160 23 E HA -0.145 4.204 4.350 -0.001 0.000 0.195 23 E C 1.747 178.311 176.600 -0.060 0.000 0.991 23 E CA 1.192 57.549 56.400 -0.071 0.000 0.810 23 E CB -0.052 29.593 29.700 -0.091 0.000 0.742 23 E HN 0.406 nan 8.360 nan 0.000 0.466 24 L N -0.466 120.713 121.223 -0.073 0.000 2.640 24 L HA 0.297 4.636 4.340 -0.001 0.000 0.230 24 L C 0.697 177.541 176.870 -0.044 0.000 1.123 24 L CA 0.107 54.912 54.840 -0.059 0.000 0.900 24 L CB -0.011 42.007 42.059 -0.068 0.000 1.146 24 L HN -0.065 nan 8.230 nan 0.000 0.484 25 A N 1.000 123.791 122.820 -0.049 0.000 2.687 25 A HA -0.200 4.119 4.320 -0.001 0.000 0.299 25 A C 0.383 177.990 177.584 0.040 0.000 1.497 25 A CA 0.430 52.468 52.037 0.003 0.000 0.751 25 A CB -2.304 16.717 19.000 0.035 0.000 1.048 25 A HN 0.345 nan 8.150 nan 0.000 0.464 26 L N 0.439 121.552 121.223 -0.183 0.000 2.464 26 L HA 0.314 4.654 4.340 -0.001 0.000 0.264 26 L C -1.206 175.312 176.870 -0.587 0.000 1.199 26 L CA -1.724 52.819 54.840 -0.496 0.000 0.818 26 L CB 0.048 41.666 42.059 -0.736 0.000 1.102 26 L HN 0.326 nan 8.230 nan 0.000 0.473 27 P HA -0.039 nan 4.420 nan 0.000 0.268 27 P C 0.011 176.890 177.300 -0.702 0.000 1.208 27 P CA -0.108 62.246 63.100 -1.244 0.000 0.777 27 P CB 0.740 30.978 31.700 -2.436 0.000 0.875 28 E N 1.466 121.410 120.200 -0.426 0.000 2.204 28 E HA -0.171 4.178 4.350 -0.001 0.000 0.195 28 E C 1.489 178.006 176.600 -0.139 0.000 0.990 28 E CA 1.365 57.653 56.400 -0.187 0.000 0.821 28 E CB -0.835 28.831 29.700 -0.057 0.000 0.750 28 E HN 0.605 nan 8.360 nan 0.000 0.477 29 Y N -1.898 118.349 120.300 -0.088 0.000 2.529 29 Y HA 0.093 4.642 4.550 -0.001 0.000 0.290 29 Y C 0.307 176.158 175.900 -0.083 0.000 1.177 29 Y CA -0.988 57.065 58.100 -0.078 0.000 1.305 29 Y CB -1.469 36.943 38.460 -0.079 0.000 1.047 29 Y HN -0.153 nan 8.280 nan 0.000 0.522 30 Y N 3.148 123.250 120.300 -0.330 0.000 2.910 30 Y HA 0.048 4.598 4.550 -0.000 0.000 0.358 30 Y C 1.613 177.456 175.900 -0.095 0.000 1.293 30 Y CA 0.189 58.142 58.100 -0.244 0.000 1.630 30 Y CB 0.637 38.915 38.460 -0.304 0.000 1.178 30 Y HN 0.347 nan 8.280 nan 0.000 0.550 31 G N 3.801 112.271 108.800 -0.549 0.000 2.559 31 G HA2 -0.163 3.796 3.960 -0.001 0.000 0.216 31 G HA3 -0.163 3.796 3.960 -0.001 0.000 0.216 31 G C 0.339 174.767 174.900 -0.786 0.000 1.126 31 G CA 0.459 45.242 45.100 -0.527 0.000 0.778 31 G HN 0.930 nan 8.290 nan 0.000 0.543 32 E N -0.557 118.758 120.200 -1.476 0.000 2.297 32 E HA -0.246 4.103 4.350 -0.001 0.000 0.228 32 E C -0.129 175.805 176.600 -1.109 0.000 1.213 32 E CA 0.647 56.292 56.400 -1.257 0.000 0.712 32 E CB -1.777 27.531 29.700 -0.654 0.000 1.202 32 E HN 0.868 nan 8.360 nan 0.000 0.376 33 N N -1.775 116.493 118.700 -0.720 0.000 2.732 33 N HA 0.421 5.161 4.740 -0.001 0.000 0.259 33 N C 0.336 175.838 175.510 -0.013 0.000 1.402 33 N CA -1.004 51.869 53.050 -0.295 0.000 0.829 33 N CB 0.518 38.888 38.487 -0.195 0.000 1.495 33 N HN -0.069 nan 8.380 nan 0.000 0.511 34 L N -0.551 120.730 121.223 0.098 0.000 2.141 34 L HA -0.059 4.281 4.340 -0.001 0.000 0.209 34 L C 0.879 177.851 176.870 0.170 0.000 1.094 34 L CA 1.181 56.124 54.840 0.173 0.000 0.763 34 L CB -0.440 41.703 42.059 0.139 0.000 0.908 34 L HN 0.636 nan 8.230 nan 0.000 0.437 35 D N 0.499 120.965 120.400 0.109 0.000 2.117 35 D HA -0.126 4.514 4.640 -0.001 0.000 0.198 35 D C 2.245 178.653 176.300 0.181 0.000 0.982 35 D CA 1.484 55.566 54.000 0.136 0.000 0.828 35 D CB 0.135 40.977 40.800 0.070 0.000 0.967 35 D HN 0.315 nan 8.370 nan 0.000 0.464 36 A N 1.076 123.958 122.820 0.104 0.000 1.930 36 A HA -0.122 4.198 4.320 -0.001 0.000 0.217 36 A C 2.168 179.919 177.584 0.278 0.000 1.175 36 A CA 0.789 52.895 52.037 0.115 0.000 0.627 36 A CB -0.586 18.346 19.000 -0.114 0.000 0.815 36 A HN 0.194 nan 8.150 nan 0.000 0.443 37 L N -0.814 120.596 121.223 0.312 0.000 2.056 37 L HA -0.121 4.219 4.340 -0.001 0.000 0.207 37 L C 2.273 179.242 176.870 0.165 0.000 1.078 37 L CA 2.010 57.027 54.840 0.295 0.000 0.749 37 L CB -0.739 41.492 42.059 0.287 0.000 0.901 37 L HN 0.694 nan 8.230 nan 0.000 0.433 38 W N 0.574 121.900 121.300 0.044 0.000 2.335 38 W HA -0.307 4.353 4.660 -0.001 0.000 0.311 38 W C 2.088 178.641 176.519 0.056 0.000 1.213 38 W CA 2.024 59.383 57.345 0.024 0.000 1.274 38 W CB -0.325 29.154 29.460 0.033 0.000 1.148 38 W HN 0.421 nan 8.180 nan 0.000 0.498 39 D N 0.310 120.779 120.400 0.115 0.000 2.104 39 D HA -0.172 4.468 4.640 -0.001 0.000 0.194 39 D C 2.354 178.664 176.300 0.017 0.000 0.994 39 D CA 2.584 56.619 54.000 0.058 0.000 0.830 39 D CB -0.460 40.440 40.800 0.166 0.000 0.959 39 D HN 0.065 nan 8.370 nan 0.000 0.452 40 A N -0.106 122.741 122.820 0.045 0.000 1.930 40 A HA -0.031 4.288 4.320 -0.001 0.000 0.217 40 A C 2.396 179.981 177.584 0.003 0.000 1.175 40 A CA 0.850 52.913 52.037 0.043 0.000 0.627 40 A CB -0.728 18.224 19.000 -0.081 0.000 0.815 40 A HN 0.354 nan 8.150 nan 0.000 0.443 41 L N -0.085 121.070 121.223 -0.114 0.000 2.141 41 L HA -0.129 4.210 4.340 -0.001 0.000 0.209 41 L C 2.723 179.564 176.870 -0.049 0.000 1.094 41 L CA 1.773 56.555 54.840 -0.096 0.000 0.763 41 L CB -0.594 41.334 42.059 -0.218 0.000 0.908 41 L HN 0.649 nan 8.230 nan 0.000 0.437 42 T N -4.700 109.688 114.554 -0.277 0.000 3.065 42 T HA 0.142 4.492 4.350 -0.001 0.000 0.252 42 T C 1.160 175.812 174.700 -0.081 0.000 1.099 42 T CA 0.568 62.500 62.100 -0.279 0.000 1.063 42 T CB 0.504 68.987 68.868 -0.642 0.000 0.948 42 T HN 0.305 nan 8.240 nan 0.000 0.506 43 G N -0.713 108.096 108.800 0.014 0.000 5.302 43 G HA2 0.387 4.347 3.960 -0.001 0.000 0.223 43 G HA3 0.387 4.347 3.960 -0.001 0.000 0.223 43 G C -0.057 174.967 174.900 0.207 0.000 0.832 43 G CA -0.321 44.831 45.100 0.087 0.000 0.714 43 G HN 0.338 nan 8.290 nan 0.000 0.444 44 W N -0.009 121.263 121.300 -0.047 0.000 5.465 44 W HA 0.184 4.844 4.660 0.000 0.000 0.160 44 W C -0.652 175.793 176.519 -0.123 0.000 1.373 44 W CA 0.286 57.592 57.345 -0.065 0.000 1.891 44 W CB 0.082 29.503 29.460 -0.066 0.000 0.552 44 W HN -0.086 nan 8.180 nan 0.000 1.112 45 V N 3.640 123.617 119.914 0.105 0.000 2.901 45 V HA -0.094 4.026 4.120 -0.001 0.000 0.307 45 V C 0.475 176.307 176.094 -0.437 0.000 1.084 45 V CA 0.833 63.044 62.300 -0.147 0.000 1.184 45 V CB 0.716 32.407 31.823 -0.220 0.000 0.941 45 V HN 0.156 nan 8.190 nan 0.000 0.493 46 E N 3.865 123.808 120.200 -0.428 0.000 2.283 46 E HA 0.348 4.697 4.350 -0.001 0.000 0.278 46 E C -1.536 174.728 176.600 -0.560 0.000 1.027 46 E CA -0.444 55.726 56.400 -0.383 0.000 0.843 46 E CB 0.787 30.359 29.700 -0.212 0.000 1.062 46 E HN 0.553 nan 8.360 nan 0.000 0.401 47 Y N 2.396 122.684 120.300 -0.019 0.000 2.587 47 Y HA 0.415 4.964 4.550 -0.001 0.000 0.337 47 Y C -1.827 174.068 175.900 -0.008 0.000 1.065 47 Y CA -2.450 55.647 58.100 -0.005 0.000 1.126 47 Y CB 0.743 39.200 38.460 -0.005 0.000 1.279 47 Y HN 0.581 nan 8.280 nan 0.000 0.489 48 P HA 0.265 nan 4.420 nan 0.000 0.272 48 P C -1.399 176.010 177.300 0.181 0.000 1.223 48 P CA -0.315 62.914 63.100 0.214 0.000 0.784 48 P CB 0.797 32.565 31.700 0.112 0.000 0.923 49 L N 2.138 123.519 121.223 0.263 0.000 2.365 49 L HA 0.544 4.883 4.340 -0.001 0.000 0.273 49 L C -1.260 175.691 176.870 0.135 0.000 1.000 49 L CA -0.712 54.229 54.840 0.169 0.000 0.819 49 L CB 2.235 44.421 42.059 0.211 0.000 1.284 49 L HN 0.091 nan 8.230 nan 0.000 0.418 50 V N 5.636 125.595 119.914 0.074 0.000 2.378 50 V HA 0.418 4.537 4.120 -0.001 0.000 0.288 50 V C -0.623 175.481 176.094 0.016 0.000 1.016 50 V CA -0.502 61.827 62.300 0.047 0.000 0.840 50 V CB 1.382 33.223 31.823 0.031 0.000 0.994 50 V HN 0.654 nan 8.190 nan 0.000 0.431 51 L N 4.756 125.976 121.223 -0.005 0.000 2.264 51 L HA 0.529 4.868 4.340 -0.001 0.000 0.287 51 L C 0.070 176.924 176.870 -0.027 0.000 1.039 51 L CA 0.232 55.023 54.840 -0.081 0.000 0.829 51 L CB 1.017 42.925 42.059 -0.252 0.000 1.211 51 L HN 0.794 nan 8.230 nan 0.000 0.427 52 E N 5.254 125.446 120.200 -0.014 0.000 2.073 52 E HA 0.106 4.455 4.350 -0.001 0.000 0.269 52 E C -1.623 175.032 176.600 0.092 0.000 0.917 52 E CA -0.609 55.815 56.400 0.040 0.000 0.757 52 E CB 0.577 30.291 29.700 0.024 0.000 1.111 52 E HN 0.629 nan 8.360 nan 0.000 0.410 53 W N 6.940 128.214 121.300 -0.043 0.000 2.282 53 W HA 0.323 4.983 4.660 -0.001 0.000 0.322 53 W C -0.701 175.844 176.519 0.043 0.000 1.011 53 W CA -1.082 56.265 57.345 0.003 0.000 1.392 53 W CB 0.422 29.900 29.460 0.030 0.000 1.215 53 W HN 0.562 nan 8.180 nan 0.000 0.394 54 R N 4.303 125.028 120.500 0.375 0.000 2.500 54 R HA 0.205 4.544 4.340 -0.001 0.000 0.277 54 R C 0.484 176.962 176.300 0.298 0.000 1.026 54 R CA -0.592 55.661 56.100 0.254 0.000 1.058 54 R CB 0.735 31.115 30.300 0.133 0.000 1.078 54 R HN 0.273 nan 8.270 nan 0.000 0.509 55 Q N 1.376 121.290 119.800 0.189 0.000 2.439 55 Q HA -0.274 4.065 4.340 -0.001 0.000 0.325 55 Q C 0.329 176.426 176.000 0.161 0.000 1.372 55 Q CA 0.621 56.508 55.803 0.140 0.000 0.909 55 Q CB -1.897 26.899 28.738 0.098 0.000 1.167 55 Q HN 0.777 nan 8.270 nan 0.000 0.418 56 F N 1.587 121.541 119.950 0.006 0.000 2.063 56 F HA -0.266 4.261 4.527 -0.000 0.000 0.298 56 F C 1.994 177.738 175.800 -0.093 0.000 1.109 56 F CA 2.416 60.300 58.000 -0.194 0.000 1.212 56 F CB 0.239 38.940 39.000 -0.499 0.000 0.973 56 F HN 0.164 nan 8.300 nan 0.000 0.480 57 E N 0.260 120.479 120.200 0.032 0.000 2.118 57 E HA -0.262 4.088 4.350 -0.001 0.000 0.195 57 E C 2.155 178.703 176.600 -0.087 0.000 0.992 57 E CA 1.605 57.988 56.400 -0.029 0.000 0.804 57 E CB -0.585 29.145 29.700 0.051 0.000 0.741 57 E HN 0.675 nan 8.360 nan 0.000 0.458 58 Q N 0.398 120.171 119.800 -0.045 0.000 2.119 58 Q HA -0.103 4.236 4.340 -0.001 0.000 0.201 58 Q C 2.373 178.338 176.000 -0.057 0.000 0.972 58 Q CA 1.685 57.469 55.803 -0.031 0.000 0.847 58 Q CB -0.170 28.570 28.738 0.003 0.000 0.903 58 Q HN 0.278 nan 8.270 nan 0.000 0.433 59 S N 0.777 116.430 115.700 -0.080 0.000 2.402 59 S HA -0.171 4.299 4.470 -0.001 0.000 0.229 59 S C 1.873 176.378 174.600 -0.158 0.000 1.021 59 S CA 1.136 59.296 58.200 -0.068 0.000 0.974 59 S CB -0.137 63.109 63.200 0.076 0.000 0.800 59 S HN 0.209 nan 8.310 nan 0.000 0.484 60 K N 1.067 121.277 120.400 -0.316 0.000 2.057 60 K HA -0.153 4.166 4.320 -0.001 0.000 0.207 60 K C 2.951 179.482 176.600 -0.115 0.000 1.049 60 K CA 1.665 57.780 56.287 -0.286 0.000 0.931 60 K CB -0.772 31.530 32.500 -0.330 0.000 0.714 60 K HN 0.615 nan 8.250 nan 0.000 0.440 61 Q N 0.936 120.685 119.800 -0.085 0.000 2.002 61 Q HA -0.161 4.178 4.340 -0.001 0.000 0.204 61 Q C 2.061 178.044 176.000 -0.028 0.000 0.988 61 Q CA 1.823 57.602 55.803 -0.041 0.000 0.843 61 Q CB -0.985 27.735 28.738 -0.030 0.000 0.908 61 Q HN 0.341 nan 8.270 nan 0.000 0.420 62 L N 1.389 122.594 121.223 -0.030 0.000 2.265 62 L HA -0.018 4.322 4.340 -0.001 0.000 0.215 62 L C 1.548 178.414 176.870 -0.007 0.000 1.117 62 L CA 1.727 56.559 54.840 -0.015 0.000 0.782 62 L CB -0.987 41.065 42.059 -0.013 0.000 0.914 62 L HN 0.751 nan 8.230 nan 0.000 0.441 67 A N 0.513 123.394 122.820 0.102 0.000 1.948 67 A HA 0.003 4.323 4.320 -0.001 0.000 0.220 67 A C 1.999 179.744 177.584 0.267 0.000 1.177 67 A CA 2.744 54.879 52.037 0.163 0.000 0.636 67 A CB -0.461 18.366 19.000 -0.289 0.000 0.815 67 A HN 0.488 nan 8.150 nan 0.000 0.449 68 E N -0.113 120.222 120.200 0.225 0.000 2.072 68 E HA -0.074 4.275 4.350 -0.001 0.000 0.191 68 E C 2.257 178.981 176.600 0.206 0.000 0.985 68 E CA 1.378 57.943 56.400 0.275 0.000 0.801 68 E CB -0.323 29.494 29.700 0.195 0.000 0.750 68 E HN 0.462 nan 8.360 nan 0.000 0.452 69 S N -0.874 114.937 115.700 0.185 0.000 2.370 69 S HA -0.133 4.337 4.470 -0.001 0.000 0.226 69 S C 1.922 176.664 174.600 0.236 0.000 1.033 69 S CA 1.171 59.474 58.200 0.172 0.000 1.011 69 S CB -0.239 63.052 63.200 0.152 0.000 0.852 69 S HN 0.151 nan 8.310 nan 0.000 0.457 70 V N 1.657 121.760 119.914 0.315 0.000 2.307 70 V HA -0.113 4.007 4.120 -0.001 0.000 0.245 70 V C 2.235 178.684 176.094 0.590 0.000 1.045 70 V CA 1.507 64.064 62.300 0.428 0.000 1.024 70 V CB -0.605 31.493 31.823 0.459 0.000 0.651 70 V HN 0.395 nan 8.190 nan 0.000 0.449 71 L N 0.275 121.830 121.223 0.554 0.000 2.042 71 L HA -0.241 4.098 4.340 -0.001 0.000 0.210 71 L C 2.497 179.576 176.870 0.349 0.000 1.076 71 L CA 2.407 57.511 54.840 0.440 0.000 0.749 71 L CB -0.880 41.206 42.059 0.044 0.000 0.893 71 L HN 0.449 nan 8.230 nan 0.000 0.432 72 Q N -1.088 118.860 119.800 0.247 0.000 2.096 72 Q HA -0.188 4.151 4.340 -0.001 0.000 0.204 72 Q C 2.053 178.183 176.000 0.216 0.000 0.982 72 Q CA 2.414 58.324 55.803 0.178 0.000 0.850 72 Q CB -0.100 28.712 28.738 0.124 0.000 0.901 72 Q HN 0.478 nan 8.270 nan 0.000 0.422 73 V N 0.362 120.429 119.914 0.255 0.000 2.343 73 V HA -0.231 3.888 4.120 -0.001 0.000 0.247 73 V C 1.937 178.186 176.094 0.258 0.000 1.051 73 V CA 1.729 64.180 62.300 0.253 0.000 1.036 73 V CB -0.685 31.266 31.823 0.213 0.000 0.654 73 V HN 0.349 nan 8.190 nan 0.000 0.451 74 F N 0.297 120.401 119.950 0.256 0.000 2.134 74 F HA -0.125 4.402 4.527 -0.001 0.000 0.299 74 F C 2.644 178.553 175.800 0.181 0.000 1.097 74 F CA 1.553 59.685 58.000 0.220 0.000 1.264 74 F CB -0.378 38.753 39.000 0.219 0.000 1.001 74 F HN -0.019 nan 8.300 nan 0.000 0.479 75 R N 0.328 121.030 120.500 0.337 0.000 2.092 75 R HA -0.126 4.213 4.340 -0.001 0.000 0.231 75 R C 1.970 178.384 176.300 0.191 0.000 1.119 75 R CA 1.437 57.663 56.100 0.209 0.000 0.970 75 R CB -0.609 29.773 30.300 0.138 0.000 0.864 75 R HN 0.437 nan 8.270 nan 0.000 0.440 76 E N 0.600 120.936 120.200 0.228 0.000 2.150 76 E HA -0.105 4.245 4.350 -0.001 0.000 0.193 76 E C 1.996 178.826 176.600 0.384 0.000 0.985 76 E CA 0.963 57.516 56.400 0.255 0.000 0.814 76 E CB -0.044 29.796 29.700 0.232 0.000 0.752 76 E HN 0.295 nan 8.360 nan 0.000 0.466 77 A N 1.977 125.038 122.820 0.401 0.000 1.930 77 A HA -0.202 4.118 4.320 -0.001 0.000 0.217 77 A C 2.100 179.730 177.584 0.076 0.000 1.175 77 A CA 1.464 53.606 52.037 0.174 0.000 0.627 77 A CB -0.303 18.686 19.000 -0.018 0.000 0.815 77 A HN 0.053 nan 8.150 nan 0.000 0.443 78 K N -0.308 120.161 120.400 0.114 0.000 2.025 78 K HA -0.031 4.289 4.320 -0.001 0.000 0.207 78 K C 2.211 178.844 176.600 0.054 0.000 1.049 78 K CA 1.088 57.412 56.287 0.061 0.000 0.933 78 K CB -0.360 32.197 32.500 0.095 0.000 0.714 78 K HN 0.321 nan 8.250 nan 0.000 0.438 79 A N 1.755 124.630 122.820 0.090 0.000 1.903 79 A HA -0.219 4.101 4.320 -0.001 0.000 0.219 79 A C 1.678 179.302 177.584 0.065 0.000 1.191 79 A CA 1.875 53.956 52.037 0.074 0.000 0.638 79 A CB -0.571 18.480 19.000 0.085 0.000 0.823 79 A HN 0.486 nan 8.150 nan 0.000 0.451 80 E N -1.557 118.702 120.200 0.098 0.000 2.526 80 E HA 0.162 4.512 4.350 -0.001 0.000 0.198 80 E C 1.218 177.829 176.600 0.018 0.000 1.091 80 E CA 0.415 56.868 56.400 0.088 0.000 0.880 80 E CB -0.255 29.552 29.700 0.179 0.000 0.873 80 E HN 0.826 nan 8.360 nan 0.000 0.527 81 G N 0.775 109.565 108.800 -0.017 0.000 2.218 81 G HA2 -0.272 3.688 3.960 -0.001 0.000 0.216 81 G HA3 -0.272 3.688 3.960 -0.001 0.000 0.216 81 G C 0.452 175.265 174.900 -0.145 0.000 0.994 81 G CA -0.111 44.952 45.100 -0.062 0.000 0.637 81 G HN 0.457 nan 8.290 nan 0.000 0.505 82 A N 0.514 123.197 122.820 -0.229 0.000 2.462 82 A HA 0.475 4.794 4.320 -0.001 0.000 0.243 82 A C 0.367 177.728 177.584 -0.371 0.000 1.076 82 A CA 0.738 52.466 52.037 -0.515 0.000 0.773 82 A CB 0.318 18.915 19.000 -0.671 0.000 1.010 82 A HN 0.347 nan 8.150 nan 0.000 0.493 83 D N 2.349 122.489 120.400 -0.433 0.000 2.508 83 D HA 0.318 4.958 4.640 -0.001 0.000 0.224 83 D C -0.603 175.716 176.300 0.032 0.000 1.171 83 D CA 0.303 54.221 54.000 -0.136 0.000 1.006 83 D CB -0.549 40.219 40.800 -0.052 0.000 1.073 83 D HN 0.372 nan 8.370 nan 0.000 0.513 84 I N 1.969 122.570 120.570 0.051 0.000 2.389 84 I HA 0.163 4.332 4.170 -0.001 0.000 0.288 84 I C 0.229 176.411 176.117 0.108 0.000 0.999 84 I CA -0.611 60.785 61.300 0.161 0.000 1.129 84 I CB 2.092 40.237 38.000 0.241 0.000 1.288 84 I HN -0.074 nan 8.210 nan 0.000 0.444 85 T N 7.223 121.834 114.554 0.096 0.000 2.767 85 T HA 0.565 4.914 4.350 -0.001 0.000 0.288 85 T C -0.055 174.673 174.700 0.048 0.000 0.963 85 T CA -0.199 61.936 62.100 0.059 0.000 1.019 85 T CB 0.677 69.571 68.868 0.044 0.000 0.923 85 T HN 0.271 nan 8.240 nan 0.000 0.468 86 I N 4.458 125.048 120.570 0.033 0.000 2.362 86 I HA 0.454 4.623 4.170 -0.001 0.000 0.289 86 I C -0.393 175.725 176.117 0.003 0.000 0.994 86 I CA -0.707 60.600 61.300 0.012 0.000 1.158 86 I CB 1.304 39.310 38.000 0.010 0.000 1.315 86 I HN 0.456 nan 8.210 nan 0.000 0.451 87 I N 7.283 127.861 120.570 0.014 0.000 2.362 87 I HA 0.355 4.524 4.170 -0.001 0.000 0.289 87 I C -0.586 175.549 176.117 0.030 0.000 0.994 87 I CA -0.444 60.865 61.300 0.015 0.000 1.158 87 I CB 1.469 39.484 38.000 0.024 0.000 1.315 87 I HN 0.351 nan 8.210 nan 0.000 0.451 88 L N 6.928 128.142 121.223 -0.014 0.000 2.283 88 L HA 0.442 4.781 4.340 -0.001 0.000 0.281 88 L C 0.062 176.929 176.870 -0.006 0.000 1.033 88 L CA -0.102 54.712 54.840 -0.043 0.000 0.848 88 L CB 0.823 42.775 42.059 -0.178 0.000 1.226 88 L HN 0.678 nan 8.230 nan 0.000 0.429 89 S N 0.000 115.731 115.700 0.051 0.000 2.498 89 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 89 S CA 0.000 58.230 58.200 0.050 0.000 1.107 89 S CB 0.000 63.230 63.200 0.050 0.000 0.593 89 S HN 0.000 nan 8.310 nan 0.000 0.517