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 3nu5_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTIKIGGQLK EALLDTGADD TVIEEMSLPG RWKPKMIGGV DATA SEQUENCE GGFIKVRQYD QIIIEIAGHK AIGTVLVGPT PVNIIGRNLL TQIGATLNF 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.304 177.300 0.007 0.000 1.155 1 P CA 0.000 63.113 63.100 0.022 0.000 0.800 1 P CB 0.000 31.713 31.700 0.022 0.000 0.726 2 Q N 1.117 120.925 119.800 0.014 0.000 2.333 2 Q HA 0.641 4.980 4.340 -0.001 0.000 0.265 2 Q C -1.081 174.927 176.000 0.014 0.000 0.989 2 Q CA -0.638 55.171 55.803 0.011 0.000 0.842 2 Q CB 1.009 29.757 28.738 0.017 0.000 1.262 2 Q HN 0.400 nan 8.270 nan 0.000 0.451 3 I N 4.236 124.808 120.570 0.003 0.000 2.355 3 I HA 0.255 4.424 4.170 -0.001 0.000 0.288 3 I C 0.562 176.673 176.117 -0.009 0.000 0.999 3 I CA -0.698 60.606 61.300 0.006 0.000 1.163 3 I CB 1.686 39.684 38.000 -0.003 0.000 1.316 3 I HN 0.709 nan 8.210 nan 0.000 0.454 4 T N 3.642 118.202 114.554 0.009 0.000 2.788 4 T HA 0.452 4.802 4.350 -0.001 0.000 0.280 4 T C 0.431 175.084 174.700 -0.078 0.000 0.984 4 T CA -0.534 61.534 62.100 -0.052 0.000 0.972 4 T CB 1.311 70.190 68.868 0.018 0.000 1.039 4 T HN 0.491 nan 8.240 nan 0.000 0.530 5 L N -0.330 120.756 121.223 -0.229 0.000 3.066 5 L HA 0.336 4.676 4.340 -0.001 0.000 0.265 5 L C 1.067 177.864 176.870 -0.121 0.000 1.232 5 L CA -0.550 54.192 54.840 -0.164 0.000 1.031 5 L CB -0.138 41.805 42.059 -0.194 0.000 1.379 5 L HN 0.773 nan 8.230 nan 0.000 0.563 6 W N 0.714 122.006 121.300 -0.014 0.000 2.392 6 W HA -0.059 4.600 4.660 -0.002 0.000 0.279 6 W C 1.186 177.698 176.519 -0.013 0.000 1.225 6 W CA 0.341 57.678 57.345 -0.013 0.000 1.233 6 W CB 0.353 29.808 29.460 -0.009 0.000 1.122 6 W HN -0.056 nan 8.180 nan 0.000 0.561 7 K N -0.067 120.454 120.400 0.201 0.000 2.395 7 K HA 0.365 4.684 4.320 -0.001 0.000 0.245 7 K C -0.315 176.321 176.600 0.059 0.000 1.017 7 K CA -1.201 55.153 56.287 0.112 0.000 0.852 7 K CB 0.989 33.547 32.500 0.097 0.000 1.311 7 K HN -0.222 nan 8.250 nan 0.000 0.452 8 R N 2.024 122.546 120.500 0.037 0.000 2.538 8 R HA 0.052 4.392 4.340 -0.001 0.000 0.282 8 R C -1.897 174.412 176.300 0.015 0.000 1.009 8 R CA -1.039 55.071 56.100 0.016 0.000 1.063 8 R CB -0.091 30.216 30.300 0.010 0.000 0.945 8 R HN 0.221 nan 8.270 nan 0.000 0.414 9 P HA 0.096 nan 4.420 nan 0.000 0.247 9 P C -0.761 176.539 177.300 -0.000 0.000 1.756 9 P CA 0.158 63.259 63.100 0.001 0.000 1.117 9 P CB 0.196 31.889 31.700 -0.011 0.000 1.869 10 L N 3.438 124.664 121.223 0.006 0.000 2.307 10 L HA 0.573 4.913 4.340 -0.001 0.000 0.282 10 L C 0.800 177.674 176.870 0.006 0.000 1.051 10 L CA -0.887 53.956 54.840 0.004 0.000 0.804 10 L CB 1.765 43.828 42.059 0.006 0.000 1.197 10 L HN 0.129 nan 8.230 nan 0.000 0.431 11 V N -0.968 118.949 119.914 0.004 0.000 3.130 11 V HA 0.602 4.722 4.120 -0.001 0.000 0.310 11 V C -0.173 175.926 176.094 0.008 0.000 1.158 11 V CA -0.680 61.625 62.300 0.008 0.000 1.029 11 V CB 1.878 33.705 31.823 0.007 0.000 1.057 11 V HN 0.637 nan 8.190 nan 0.000 0.436 12 T N 3.932 118.494 114.554 0.012 0.000 2.856 12 T HA 0.687 5.036 4.350 -0.001 0.000 0.292 12 T C -0.009 174.698 174.700 0.013 0.000 0.980 12 T CA 0.116 62.222 62.100 0.011 0.000 1.091 12 T CB 0.547 69.422 68.868 0.012 0.000 0.936 12 T HN 0.959 nan 8.240 nan 0.000 0.503 13 I N -0.392 120.182 120.570 0.007 0.000 2.846 13 I HA 0.771 4.940 4.170 -0.001 0.000 0.307 13 I C -0.717 175.401 176.117 0.002 0.000 1.053 13 I CA -1.288 60.016 61.300 0.007 0.000 1.050 13 I CB 2.262 40.264 38.000 0.003 0.000 1.239 13 I HN 0.356 nan 8.210 nan 0.000 0.439 14 K N 5.124 125.525 120.400 0.002 0.000 2.413 14 K HA 0.692 5.011 4.320 -0.001 0.000 0.257 14 K C -1.764 174.830 176.600 -0.010 0.000 0.946 14 K CA -0.682 55.602 56.287 -0.004 0.000 0.823 14 K CB 2.043 34.542 32.500 -0.002 0.000 1.109 14 K HN 0.810 nan 8.250 nan 0.000 0.427 15 I N 2.684 123.242 120.570 -0.020 0.000 2.607 15 I HA 0.347 4.516 4.170 -0.001 0.000 0.290 15 I C 0.301 176.392 176.117 -0.044 0.000 1.129 15 I CA 0.009 61.291 61.300 -0.032 0.000 1.042 15 I CB 1.759 39.736 38.000 -0.038 0.000 1.242 15 I HN 0.870 nan 8.210 nan 0.000 0.421 16 G N 4.665 113.435 108.800 -0.049 0.000 2.283 16 G HA2 -0.140 3.819 3.960 -0.001 0.000 0.280 16 G HA3 -0.140 3.819 3.960 -0.001 0.000 0.280 16 G C 1.044 175.921 174.900 -0.040 0.000 1.029 16 G CA 0.600 45.666 45.100 -0.056 0.000 0.840 16 G HN 2.089 nan 8.290 nan 0.000 0.505 17 G N -2.161 106.623 108.800 -0.028 0.000 2.179 17 G HA2 -0.247 3.712 3.960 -0.001 0.000 0.260 17 G HA3 -0.247 3.712 3.960 -0.001 0.000 0.260 17 G C 0.218 175.106 174.900 -0.020 0.000 0.977 17 G CA 1.056 46.143 45.100 -0.021 0.000 0.641 17 G HN 1.180 nan 8.290 nan 0.000 0.533 18 Q N -0.314 119.472 119.800 -0.024 0.000 2.309 18 Q HA 0.700 5.039 4.340 -0.001 0.000 0.264 18 Q C 0.016 176.006 176.000 -0.017 0.000 1.008 18 Q CA -0.749 55.041 55.803 -0.022 0.000 0.853 18 Q CB 1.974 30.694 28.738 -0.029 0.000 1.314 18 Q HN 0.330 nan 8.270 nan 0.000 0.448 19 L N 2.537 123.752 121.223 -0.013 0.000 2.305 19 L HA 0.465 4.805 4.340 -0.001 0.000 0.281 19 L C -0.133 176.731 176.870 -0.010 0.000 1.085 19 L CA -0.071 54.764 54.840 -0.009 0.000 0.813 19 L CB 0.619 42.675 42.059 -0.006 0.000 1.157 19 L HN 0.444 nan 8.230 nan 0.000 0.436 20 K N 2.347 122.742 120.400 -0.009 0.000 2.512 20 K HA 0.450 4.770 4.320 -0.001 0.000 0.263 20 K C -1.246 175.351 176.600 -0.005 0.000 0.966 20 K CA -0.935 55.346 56.287 -0.009 0.000 0.851 20 K CB 2.530 35.021 32.500 -0.014 0.000 1.395 20 K HN 0.456 nan 8.250 nan 0.000 0.440 21 E N 0.772 120.969 120.200 -0.005 0.000 2.249 21 E HA 0.522 4.872 4.350 -0.001 0.000 0.280 21 E C -1.057 175.540 176.600 -0.004 0.000 1.016 21 E CA -0.616 55.782 56.400 -0.003 0.000 0.830 21 E CB 1.722 31.421 29.700 -0.002 0.000 1.081 21 E HN 0.553 nan 8.360 nan 0.000 0.395 22 A N 2.702 125.520 122.820 -0.003 0.000 2.539 22 A HA 0.491 4.811 4.320 -0.001 0.000 0.296 22 A C -1.558 176.023 177.584 -0.005 0.000 1.073 22 A CA -0.751 51.282 52.037 -0.005 0.000 0.700 22 A CB 1.207 20.203 19.000 -0.006 0.000 1.296 22 A HN 0.481 nan 8.150 nan 0.000 0.405 23 L N 1.550 122.768 121.223 -0.008 0.000 2.276 23 L HA 0.518 4.857 4.340 -0.001 0.000 0.286 23 L C -0.672 176.190 176.870 -0.012 0.000 1.061 23 L CA -0.162 54.673 54.840 -0.009 0.000 0.807 23 L CB 0.524 42.577 42.059 -0.011 0.000 1.177 23 L HN 0.568 nan 8.230 nan 0.000 0.429 24 L N 5.196 126.410 121.223 -0.014 0.000 2.342 24 L HA 0.270 4.610 4.340 -0.001 0.000 0.285 24 L C -0.457 176.400 176.870 -0.020 0.000 1.095 24 L CA -0.022 54.806 54.840 -0.018 0.000 0.843 24 L CB 0.233 42.279 42.059 -0.023 0.000 1.201 24 L HN 0.592 nan 8.230 nan 0.000 0.445 25 D N 1.847 122.235 120.400 -0.019 0.000 2.454 25 D HA 0.107 4.746 4.640 -0.001 0.000 0.247 25 D C 1.174 177.462 176.300 -0.020 0.000 1.129 25 D CA -0.393 53.594 54.000 -0.021 0.000 0.877 25 D CB 1.463 42.251 40.800 -0.020 0.000 1.082 25 D HN 0.556 nan 8.370 nan 0.000 0.537 26 T N -0.266 114.275 114.554 -0.022 0.000 3.007 26 T HA 0.016 4.365 4.350 -0.001 0.000 0.270 26 T C 1.706 176.395 174.700 -0.018 0.000 1.107 26 T CA 0.730 62.819 62.100 -0.018 0.000 1.118 26 T CB 0.071 68.928 68.868 -0.017 0.000 0.889 26 T HN 0.297 nan 8.240 nan 0.000 0.506 27 G N 0.687 109.473 108.800 -0.024 0.000 2.880 27 G HA2 0.472 4.432 3.960 -0.001 0.000 0.209 27 G HA3 0.472 4.432 3.960 -0.001 0.000 0.209 27 G C 0.507 175.393 174.900 -0.025 0.000 1.157 27 G CA 0.039 45.124 45.100 -0.026 0.000 0.779 27 G HN 0.808 nan 8.290 nan 0.000 0.539 28 A N 0.614 123.422 122.820 -0.021 0.000 2.260 28 A HA 0.507 4.826 4.320 -0.001 0.000 0.308 28 A C 0.758 178.336 177.584 -0.010 0.000 1.254 28 A CA -0.455 51.571 52.037 -0.019 0.000 0.874 28 A CB 0.707 19.697 19.000 -0.017 0.000 1.153 28 A HN 0.055 nan 8.150 nan 0.000 0.527 29 D N 1.325 121.721 120.400 -0.007 0.000 2.117 29 D HA -0.069 4.571 4.640 -0.001 0.000 0.197 29 D C 0.084 176.389 176.300 0.008 0.000 0.987 29 D CA 2.041 56.042 54.000 0.002 0.000 0.829 29 D CB 0.080 40.885 40.800 0.007 0.000 0.961 29 D HN 0.845 nan 8.370 nan 0.000 0.460 30 D N -1.840 118.565 120.400 0.009 0.000 2.477 30 D HA 0.311 4.951 4.640 -0.001 0.000 0.234 30 D C -0.796 175.511 176.300 0.013 0.000 1.048 30 D CA -0.765 53.245 54.000 0.017 0.000 0.959 30 D CB 0.883 41.699 40.800 0.027 0.000 1.408 30 D HN -0.359 nan 8.370 nan 0.000 0.496 31 T N 0.290 114.854 114.554 0.018 0.000 2.851 31 T HA 0.438 4.787 4.350 -0.001 0.000 0.298 31 T C -0.640 174.072 174.700 0.020 0.000 0.977 31 T CA -0.422 61.687 62.100 0.015 0.000 1.126 31 T CB 0.762 69.640 68.868 0.017 0.000 0.916 31 T HN 0.337 nan 8.240 nan 0.000 0.529 32 V N 5.913 125.833 119.914 0.010 0.000 2.623 32 V HA 0.573 4.692 4.120 -0.001 0.000 0.304 32 V C -1.473 174.622 176.094 0.001 0.000 1.054 32 V CA -0.876 61.430 62.300 0.011 0.000 0.882 32 V CB 1.254 33.082 31.823 0.008 0.000 1.002 32 V HN 0.692 nan 8.190 nan 0.000 0.424 33 I N 5.440 126.010 120.570 -0.000 0.000 2.603 33 I HA 0.466 4.635 4.170 -0.001 0.000 0.300 33 I C 0.532 176.639 176.117 -0.017 0.000 1.017 33 I CA -0.579 60.713 61.300 -0.013 0.000 1.098 33 I CB 1.991 39.977 38.000 -0.024 0.000 1.279 33 I HN 0.873 nan 8.210 nan 0.000 0.437 34 E N 4.571 124.758 120.200 -0.021 0.000 2.461 34 E HA -0.007 4.342 4.350 -0.001 0.000 0.263 34 E C -0.559 176.021 176.600 -0.033 0.000 1.143 34 E CA -0.441 55.945 56.400 -0.023 0.000 0.994 34 E CB 0.561 30.248 29.700 -0.021 0.000 0.973 34 E HN 0.333 nan 8.360 nan 0.000 0.457 35 E N 1.561 121.741 120.200 -0.034 0.000 2.558 35 E HA -0.001 4.348 4.350 -0.001 0.000 0.255 35 E C 0.158 176.727 176.600 -0.052 0.000 0.968 35 E CA 0.850 57.223 56.400 -0.045 0.000 0.939 35 E CB 0.170 29.845 29.700 -0.041 0.000 0.921 35 E HN 0.509 nan 8.360 nan 0.000 0.477 36 M N -0.733 118.824 119.600 -0.073 0.000 2.732 36 M HA 0.314 4.794 4.480 -0.001 0.000 0.272 36 M C -0.705 175.523 176.300 -0.120 0.000 1.203 36 M CA -0.901 54.347 55.300 -0.086 0.000 0.841 36 M CB 1.836 34.381 32.600 -0.091 0.000 1.685 36 M HN 0.115 nan 8.290 nan 0.000 0.492 37 S N 1.167 116.800 115.700 -0.113 0.000 2.537 37 S HA 0.777 5.246 4.470 -0.001 0.000 0.275 37 S C -0.927 173.537 174.600 -0.225 0.000 1.272 37 S CA -0.527 57.596 58.200 -0.128 0.000 1.050 37 S CB 0.272 63.434 63.200 -0.063 0.000 0.961 37 S HN 0.594 nan 8.310 nan 0.000 0.496 38 L N 5.133 126.128 121.223 -0.380 0.000 2.371 38 L HA 0.608 4.947 4.340 -0.001 0.000 0.262 38 L C -2.083 174.671 176.870 -0.193 0.000 1.006 38 L CA -2.295 52.273 54.840 -0.453 0.000 0.818 38 L CB 2.351 43.842 42.059 -0.947 0.000 1.354 38 L HN 0.539 nan 8.230 nan 0.000 0.415 39 P HA 0.409 nan 4.420 nan 0.000 0.276 39 P C 0.002 177.416 177.300 0.190 0.000 1.244 39 P CA 0.234 63.374 63.100 0.067 0.000 0.801 39 P CB 1.266 32.987 31.700 0.035 0.000 1.006 40 G N 1.207 110.138 108.800 0.217 0.000 2.627 40 G HA2 -0.154 3.806 3.960 -0.001 0.000 0.214 40 G HA3 -0.154 3.806 3.960 -0.001 0.000 0.214 40 G C -0.736 174.344 174.900 0.299 0.000 1.331 40 G CA -0.810 44.425 45.100 0.225 0.000 0.891 40 G HN 0.700 nan 8.290 nan 0.000 0.539 41 R N -0.042 120.562 120.500 0.174 0.000 2.582 41 R HA 0.576 4.916 4.340 -0.001 0.000 0.271 41 R C 0.420 176.752 176.300 0.053 0.000 1.078 41 R CA 0.482 56.609 56.100 0.046 0.000 1.127 41 R CB 0.667 30.948 30.300 -0.032 0.000 1.038 41 R HN 0.755 nan 8.270 nan 0.000 0.500 42 W N 0.566 121.723 121.300 -0.238 0.000 3.042 42 W HA 0.519 5.180 4.660 0.000 0.000 0.342 42 W C -1.598 174.771 176.519 -0.250 0.000 1.240 42 W CA -1.112 55.969 57.345 -0.439 0.000 1.166 42 W CB 0.864 29.722 29.460 -1.004 0.000 1.469 42 W HN 0.544 nan 8.180 nan 0.000 0.579 43 K N 0.967 121.430 120.400 0.104 0.000 2.508 43 K HA 0.613 4.932 4.320 -0.001 0.000 0.260 43 K C -2.995 173.763 176.600 0.263 0.000 0.949 43 K CA -1.757 54.547 56.287 0.029 0.000 0.834 43 K CB 2.712 35.180 32.500 -0.053 0.000 1.365 43 K HN 0.004 nan 8.250 nan 0.000 0.437 44 P HA 0.196 nan 4.420 nan 0.000 0.274 44 P C -1.353 176.017 177.300 0.115 0.000 1.231 44 P CA -0.330 62.906 63.100 0.225 0.000 0.790 44 P CB 1.030 32.852 31.700 0.204 0.000 0.951 45 K N 1.350 121.810 120.400 0.099 0.000 2.551 45 K HA 0.521 4.840 4.320 -0.001 0.000 0.269 45 K C -1.060 175.593 176.600 0.089 0.000 0.949 45 K CA -0.719 55.617 56.287 0.081 0.000 0.849 45 K CB 1.636 34.183 32.500 0.079 0.000 1.411 45 K HN 0.358 nan 8.250 nan 0.000 0.432 46 M N 4.912 124.575 119.600 0.105 0.000 2.364 46 M HA 0.456 4.935 4.480 -0.001 0.000 0.334 46 M C -0.256 176.198 176.300 0.256 0.000 1.107 46 M CA -0.851 54.554 55.300 0.174 0.000 0.988 46 M CB 1.142 33.827 32.600 0.140 0.000 1.673 46 M HN 0.590 nan 8.290 nan 0.000 0.441 47 I N -0.685 120.033 120.570 0.247 0.000 2.689 47 I HA 1.035 5.204 4.170 -0.001 0.000 0.299 47 I C -0.322 175.734 176.117 -0.101 0.000 1.059 47 I CA -0.719 60.655 61.300 0.122 0.000 1.055 47 I CB 2.415 40.436 38.000 0.035 0.000 1.243 47 I HN 0.660 nan 8.210 nan 0.000 0.425 48 G N 1.971 110.475 108.800 -0.494 0.000 2.619 48 G HA2 0.830 4.789 3.960 -0.001 0.000 0.296 48 G HA3 0.830 4.789 3.960 -0.001 0.000 0.296 48 G C -0.891 173.653 174.900 -0.594 0.000 1.334 48 G CA -0.513 43.862 45.100 -1.209 0.000 0.934 48 G HN 1.154 nan 8.290 nan 0.000 0.476 49 G N -1.314 107.191 108.800 -0.492 0.000 2.588 49 G HA2 0.515 4.474 3.960 -0.001 0.000 0.281 49 G HA3 0.515 4.474 3.960 -0.001 0.000 0.281 49 G C -1.092 173.699 174.900 -0.182 0.000 1.223 49 G CA -0.330 44.617 45.100 -0.255 0.000 0.871 49 G HN 1.004 nan 8.290 nan 0.000 0.492 50 V N 1.369 121.216 119.914 -0.111 0.000 2.673 50 V HA 0.395 4.515 4.120 -0.001 0.000 0.303 50 V C 1.731 177.786 176.094 -0.066 0.000 1.046 50 V CA 2.270 64.526 62.300 -0.073 0.000 1.126 50 V CB 0.511 32.303 31.823 -0.051 0.000 0.934 50 V HN 2.373 nan 8.190 nan 0.000 0.487 51 G N 3.048 111.822 108.800 -0.043 0.000 2.199 51 G HA2 0.085 4.044 3.960 -0.001 0.000 0.254 51 G HA3 0.085 4.044 3.960 -0.001 0.000 0.254 51 G C 0.983 175.875 174.900 -0.013 0.000 0.982 51 G CA 0.313 45.399 45.100 -0.023 0.000 0.632 51 G HN 2.335 nan 8.290 nan 0.000 0.529 52 G N -1.442 107.329 108.800 -0.049 0.000 2.416 52 G HA2 0.322 4.281 3.960 -0.001 0.000 0.203 52 G HA3 0.322 4.281 3.960 -0.001 0.000 0.203 52 G C -0.439 174.389 174.900 -0.120 0.000 1.227 52 G CA -0.127 44.983 45.100 0.017 0.000 1.041 52 G HN 1.164 nan 8.290 nan 0.000 0.546 53 F N 0.736 120.688 119.950 0.003 0.000 2.538 53 F HA 0.813 5.339 4.527 -0.001 0.000 0.325 53 F C 0.957 176.760 175.800 0.004 0.000 1.066 53 F CA -0.333 57.669 58.000 0.004 0.000 0.946 53 F CB 1.897 40.901 39.000 0.006 0.000 1.199 53 F HN 0.661 nan 8.300 nan 0.000 0.473 54 I N -0.603 120.071 120.570 0.174 0.000 2.785 54 I HA 0.559 4.728 4.170 -0.001 0.000 0.302 54 I C -1.104 175.083 176.117 0.116 0.000 1.069 54 I CA -1.080 60.286 61.300 0.109 0.000 1.045 54 I CB 2.163 40.192 38.000 0.048 0.000 1.236 54 I HN 0.457 nan 8.210 nan 0.000 0.429 55 K N 4.411 124.858 120.400 0.079 0.000 2.234 55 K HA 0.643 4.963 4.320 -0.001 0.000 0.282 55 K C -0.805 175.818 176.600 0.038 0.000 1.039 55 K CA -0.554 55.772 56.287 0.065 0.000 0.928 55 K CB 1.457 33.987 32.500 0.051 0.000 1.039 55 K HN 0.686 nan 8.250 nan 0.000 0.470 56 V N 0.787 120.724 119.914 0.039 0.000 3.102 56 V HA 0.620 4.739 4.120 -0.001 0.000 0.312 56 V C -0.950 175.142 176.094 -0.004 0.000 1.135 56 V CA -1.274 61.033 62.300 0.012 0.000 1.022 56 V CB 1.779 33.621 31.823 0.033 0.000 1.056 56 V HN 0.767 nan 8.190 nan 0.000 0.436 57 R N 1.547 122.003 120.500 -0.072 0.000 2.294 57 R HA 0.473 4.812 4.340 -0.001 0.000 0.319 57 R C -0.604 175.678 176.300 -0.030 0.000 0.984 57 R CA -0.429 55.583 56.100 -0.146 0.000 0.861 57 R CB 1.667 31.588 30.300 -0.632 0.000 1.104 57 R HN 0.884 nan 8.270 nan 0.000 0.451 58 Q N 3.562 123.373 119.800 0.020 0.000 2.331 58 Q HA 0.188 4.528 4.340 -0.001 0.000 0.257 58 Q C -1.443 174.554 176.000 -0.005 0.000 0.957 58 Q CA -0.437 55.400 55.803 0.056 0.000 0.923 58 Q CB 0.690 29.471 28.738 0.072 0.000 1.212 58 Q HN 0.518 nan 8.270 nan 0.000 0.443 59 Y N 2.513 122.885 120.300 0.120 0.000 2.331 59 Y HA 0.307 4.856 4.550 -0.001 0.000 0.338 59 Y C -0.121 175.826 175.900 0.079 0.000 0.992 59 Y CA -0.736 57.436 58.100 0.120 0.000 1.121 59 Y CB 1.398 39.911 38.460 0.088 0.000 1.184 59 Y HN 0.579 nan 8.280 nan 0.000 0.469 60 D N 2.098 122.619 120.400 0.201 0.000 2.268 60 D HA 0.204 4.843 4.640 -0.001 0.000 0.249 60 D C -0.385 175.986 176.300 0.117 0.000 1.008 60 D CA -0.396 53.681 54.000 0.127 0.000 0.939 60 D CB 1.243 42.093 40.800 0.084 0.000 1.170 60 D HN 0.576 nan 8.370 nan 0.000 0.468 61 Q N -0.199 119.650 119.800 0.082 0.000 2.460 61 Q HA -0.158 4.181 4.340 -0.001 0.000 0.311 61 Q C -0.648 175.390 176.000 0.063 0.000 1.396 61 Q CA 0.379 56.220 55.803 0.063 0.000 0.838 61 Q CB -0.863 27.909 28.738 0.056 0.000 1.140 61 Q HN 0.345 nan 8.270 nan 0.000 0.415 62 I N 1.075 121.681 120.570 0.061 0.000 2.392 62 I HA 0.399 4.569 4.170 -0.001 0.000 0.295 62 I C 0.785 176.916 176.117 0.024 0.000 0.985 62 I CA -0.709 60.613 61.300 0.038 0.000 1.221 62 I CB 1.318 39.336 38.000 0.030 0.000 1.366 62 I HN 0.163 nan 8.210 nan 0.000 0.467 63 I N 6.547 127.124 120.570 0.013 0.000 2.396 63 I HA 0.404 4.573 4.170 -0.001 0.000 0.292 63 I C -0.071 176.049 176.117 0.005 0.000 0.999 63 I CA -0.255 61.053 61.300 0.012 0.000 1.310 63 I CB 1.102 39.108 38.000 0.011 0.000 1.404 63 I HN 0.294 nan 8.210 nan 0.000 0.496 64 I N 5.254 125.830 120.570 0.011 0.000 2.571 64 I HA 0.253 4.423 4.170 -0.001 0.000 0.289 64 I C -0.457 175.672 176.117 0.020 0.000 1.115 64 I CA -0.582 60.724 61.300 0.009 0.000 1.045 64 I CB 2.229 40.234 38.000 0.008 0.000 1.238 64 I HN 0.603 nan 8.210 nan 0.000 0.424 65 E N 7.003 127.214 120.200 0.018 0.000 2.167 65 E HA 0.491 4.840 4.350 -0.001 0.000 0.284 65 E C -1.220 175.404 176.600 0.040 0.000 1.016 65 E CA -0.470 55.949 56.400 0.032 0.000 0.817 65 E CB 1.066 30.778 29.700 0.020 0.000 1.080 65 E HN 0.462 nan 8.360 nan 0.000 0.397 66 I N 4.203 124.812 120.570 0.065 0.000 2.390 66 I HA 0.290 4.460 4.170 -0.001 0.000 0.283 66 I C 0.356 176.529 176.117 0.093 0.000 1.016 66 I CA -0.447 60.886 61.300 0.054 0.000 1.151 66 I CB 1.596 39.613 38.000 0.029 0.000 1.293 66 I HN 0.784 nan 8.210 nan 0.000 0.458 67 A N 4.848 127.711 122.820 0.073 0.000 2.704 67 A HA -0.107 4.213 4.320 -0.001 0.000 0.299 67 A C 1.484 179.177 177.584 0.180 0.000 1.507 67 A CA 1.038 53.135 52.037 0.100 0.000 0.776 67 A CB -1.816 17.228 19.000 0.074 0.000 1.027 67 A HN 1.784 nan 8.150 nan 0.000 0.475 68 G N -2.688 106.181 108.800 0.116 0.000 2.175 68 G HA2 -0.189 3.770 3.960 -0.001 0.000 0.244 68 G HA3 -0.189 3.770 3.960 -0.001 0.000 0.244 68 G C -0.146 174.743 174.900 -0.019 0.000 0.982 68 G CA 0.854 45.981 45.100 0.046 0.000 0.641 68 G HN 1.743 nan 8.290 nan 0.000 0.527 69 H N 0.260 119.332 119.070 0.002 0.000 2.511 69 H HA 0.580 5.136 4.556 -0.001 0.000 0.328 69 H C 0.218 175.548 175.328 0.002 0.000 1.044 69 H CA -0.505 55.545 56.048 0.002 0.000 1.212 69 H CB 1.493 31.257 29.762 0.003 0.000 1.428 69 H HN 0.201 nan 8.280 nan 0.000 0.483 70 K N 2.657 123.106 120.400 0.082 0.000 2.249 70 K HA 0.693 5.013 4.320 -0.001 0.000 0.280 70 K C -1.000 175.634 176.600 0.058 0.000 1.033 70 K CA -0.465 55.853 56.287 0.052 0.000 0.946 70 K CB 0.608 33.122 32.500 0.023 0.000 1.005 70 K HN 0.733 nan 8.250 nan 0.000 0.469 71 A N 4.901 127.747 122.820 0.044 0.000 2.549 71 A HA 0.566 4.885 4.320 -0.001 0.000 0.297 71 A C -1.498 176.103 177.584 0.028 0.000 1.061 71 A CA -0.876 51.183 52.037 0.036 0.000 0.690 71 A CB 1.092 20.114 19.000 0.036 0.000 1.287 71 A HN 0.816 nan 8.150 nan 0.000 0.402 72 I N 1.192 121.778 120.570 0.027 0.000 2.569 72 I HA 0.811 4.981 4.170 -0.001 0.000 0.296 72 I C 0.261 176.396 176.117 0.030 0.000 1.028 72 I CA 0.285 61.601 61.300 0.027 0.000 1.082 72 I CB 2.073 40.089 38.000 0.026 0.000 1.264 72 I HN 1.177 nan 8.210 nan 0.000 0.429 73 G N 3.628 112.450 108.800 0.036 0.000 2.325 73 G HA2 0.163 4.122 3.960 -0.001 0.000 0.295 73 G HA3 0.163 4.122 3.960 -0.001 0.000 0.295 73 G C -1.279 173.654 174.900 0.054 0.000 1.274 73 G CA -0.628 44.496 45.100 0.040 0.000 0.857 73 G HN 0.473 nan 8.290 nan 0.000 0.499 74 T N 0.273 114.862 114.554 0.058 0.000 2.884 74 T HA 0.510 4.859 4.350 -0.001 0.000 0.298 74 T C -0.147 174.600 174.700 0.078 0.000 0.998 74 T CA 0.080 62.227 62.100 0.079 0.000 1.124 74 T CB 1.257 70.166 68.868 0.070 0.000 0.931 74 T HN 0.659 nan 8.240 nan 0.000 0.531 75 V N 5.039 125.020 119.914 0.112 0.000 2.531 75 V HA 0.416 4.536 4.120 -0.001 0.000 0.301 75 V C -0.165 176.020 176.094 0.152 0.000 1.034 75 V CA -0.901 61.457 62.300 0.097 0.000 0.865 75 V CB 1.612 33.469 31.823 0.057 0.000 0.995 75 V HN 0.708 nan 8.190 nan 0.000 0.424 76 L N 4.933 126.219 121.223 0.105 0.000 2.334 76 L HA 0.703 5.042 4.340 -0.001 0.000 0.277 76 L C -0.587 176.335 176.870 0.088 0.000 1.075 76 L CA -0.726 54.178 54.840 0.108 0.000 0.804 76 L CB 1.652 43.752 42.059 0.067 0.000 1.174 76 L HN 0.331 nan 8.230 nan 0.000 0.438 77 V N 1.713 121.686 119.914 0.098 0.000 2.531 77 V HA 0.937 5.057 4.120 -0.001 0.000 0.301 77 V C 0.288 176.383 176.094 0.001 0.000 1.034 77 V CA -0.230 62.097 62.300 0.044 0.000 0.865 77 V CB 1.385 33.247 31.823 0.066 0.000 0.995 77 V HN 1.026 nan 8.190 nan 0.000 0.424 78 G N 5.005 113.798 108.800 -0.012 0.000 2.341 78 G HA2 0.436 4.395 3.960 -0.001 0.000 0.299 78 G HA3 0.436 4.395 3.960 -0.001 0.000 0.299 78 G C -3.151 171.740 174.900 -0.014 0.000 1.274 78 G CA -0.460 44.628 45.100 -0.019 0.000 0.853 78 G HN 0.393 nan 8.290 nan 0.000 0.493 79 P HA 0.200 nan 4.420 nan 0.000 0.218 79 P C 0.262 177.559 177.300 -0.006 0.000 1.793 79 P CA 0.211 63.306 63.100 -0.008 0.000 0.941 79 P CB -0.061 31.636 31.700 -0.004 0.000 1.919 80 T N 1.781 116.330 114.554 -0.008 0.000 2.907 80 T HA 0.232 4.581 4.350 -0.001 0.000 0.298 80 T C -1.313 173.380 174.700 -0.012 0.000 1.017 80 T CA -1.506 60.587 62.100 -0.011 0.000 1.118 80 T CB 0.482 69.343 68.868 -0.011 0.000 0.948 80 T HN 0.024 nan 8.240 nan 0.000 0.531 81 P HA 0.172 nan 4.420 nan 0.000 0.229 81 P C -0.517 176.776 177.300 -0.011 0.000 1.160 81 P CA 0.307 63.400 63.100 -0.012 0.000 0.777 81 P CB 0.272 31.964 31.700 -0.012 0.000 0.814 82 V N -0.077 119.829 119.914 -0.013 0.000 2.932 82 V HA 0.226 4.346 4.120 -0.001 0.000 0.307 82 V C -0.531 175.556 176.094 -0.012 0.000 1.147 82 V CA -1.071 61.222 62.300 -0.012 0.000 0.951 82 V CB 2.280 34.096 31.823 -0.012 0.000 1.031 82 V HN -0.146 nan 8.190 nan 0.000 0.426 83 N N 3.438 122.131 118.700 -0.011 0.000 2.497 83 N HA 0.509 5.248 4.740 -0.001 0.000 0.268 83 N C -0.807 174.697 175.510 -0.010 0.000 1.171 83 N CA 0.157 53.200 53.050 -0.011 0.000 0.948 83 N CB 1.303 39.783 38.487 -0.012 0.000 1.069 83 N HN 0.539 nan 8.380 nan 0.000 0.460 84 I N 2.820 123.385 120.570 -0.009 0.000 2.466 84 I HA 0.277 4.446 4.170 -0.001 0.000 0.289 84 I C -0.402 175.711 176.117 -0.007 0.000 1.026 84 I CA -0.735 60.559 61.300 -0.010 0.000 1.078 84 I CB 1.848 39.840 38.000 -0.012 0.000 1.249 84 I HN 0.160 nan 8.210 nan 0.000 0.429 85 I N 5.454 126.020 120.570 -0.007 0.000 2.297 85 I HA 0.363 4.532 4.170 -0.001 0.000 0.291 85 I C 0.864 176.976 176.117 -0.007 0.000 1.033 85 I CA 0.090 61.386 61.300 -0.005 0.000 1.253 85 I CB 0.481 38.477 38.000 -0.007 0.000 1.396 85 I HN 0.622 nan 8.210 nan 0.000 0.476 86 G N 5.758 114.557 108.800 -0.003 0.000 2.557 86 G HA2 0.388 4.348 3.960 -0.001 0.000 0.302 86 G HA3 0.388 4.348 3.960 -0.001 0.000 0.302 86 G C 0.897 175.796 174.900 -0.002 0.000 1.311 86 G CA -0.537 44.561 45.100 -0.004 0.000 1.030 86 G HN 0.556 nan 8.290 nan 0.000 0.509 87 R N 0.113 120.612 120.500 -0.001 0.000 2.127 87 R HA -0.147 4.193 4.340 -0.001 0.000 0.238 87 R C 2.402 178.704 176.300 0.004 0.000 1.134 87 R CA 1.542 57.642 56.100 -0.000 0.000 0.975 87 R CB -0.194 30.107 30.300 0.001 0.000 0.865 87 R HN 0.705 nan 8.270 nan 0.000 0.447 88 N N 1.187 119.892 118.700 0.009 0.000 2.272 88 N HA -0.190 4.549 4.740 -0.001 0.000 0.185 88 N C 1.491 177.009 175.510 0.013 0.000 1.014 88 N CA 1.466 54.524 53.050 0.014 0.000 0.870 88 N CB -0.228 38.271 38.487 0.020 0.000 0.975 88 N HN 0.310 nan 8.380 nan 0.000 0.433 89 L N -0.370 120.859 121.223 0.010 0.000 2.470 89 L HA 0.239 4.578 4.340 -0.001 0.000 0.219 89 L C 2.343 179.214 176.870 0.000 0.000 1.071 89 L CA -0.046 54.799 54.840 0.009 0.000 0.850 89 L CB -0.103 41.963 42.059 0.011 0.000 1.040 89 L HN -0.032 nan 8.230 nan 0.000 0.475 90 L N 0.299 121.518 121.223 -0.007 0.000 2.079 90 L HA -0.196 4.143 4.340 -0.001 0.000 0.210 90 L C 2.834 179.695 176.870 -0.016 0.000 1.081 90 L CA 1.982 56.811 54.840 -0.018 0.000 0.752 90 L CB -1.043 41.005 42.059 -0.019 0.000 0.896 90 L HN 0.448 nan 8.230 nan 0.000 0.433 91 T N -3.547 111.004 114.554 -0.005 0.000 2.788 91 T HA -0.211 4.138 4.350 -0.001 0.000 0.268 91 T C 1.813 176.513 174.700 0.001 0.000 1.044 91 T CA 0.881 62.979 62.100 -0.002 0.000 1.139 91 T CB -0.228 68.642 68.868 0.003 0.000 0.867 91 T HN 0.263 nan 8.240 nan 0.000 0.454 92 Q N 1.243 121.047 119.800 0.006 0.000 2.297 92 Q HA 0.163 4.502 4.340 -0.001 0.000 0.204 92 Q C 2.357 178.370 176.000 0.021 0.000 0.962 92 Q CA 0.915 56.727 55.803 0.016 0.000 0.879 92 Q CB -0.380 28.371 28.738 0.021 0.000 0.947 92 Q HN 0.908 nan 8.270 nan 0.000 0.462 93 I N -4.089 116.481 120.570 -0.000 0.000 3.875 93 I HA 0.378 4.547 4.170 -0.001 0.000 0.329 93 I C 0.788 176.875 176.117 -0.049 0.000 1.295 93 I CA 0.492 61.779 61.300 -0.020 0.000 1.129 93 I CB -0.086 37.856 38.000 -0.095 0.000 1.008 93 I HN 0.092 nan 8.210 nan 0.000 0.413 94 G N 1.796 110.582 108.800 -0.023 0.000 2.160 94 G HA2 -0.208 3.751 3.960 -0.001 0.000 0.244 94 G HA3 -0.208 3.751 3.960 -0.001 0.000 0.244 94 G C 0.326 175.205 174.900 -0.036 0.000 1.022 94 G CA 0.039 45.127 45.100 -0.019 0.000 0.741 94 G HN 0.944 nan 8.290 nan 0.000 0.508 95 A N 0.148 122.940 122.820 -0.046 0.000 2.401 95 A HA 0.819 5.138 4.320 -0.001 0.000 0.259 95 A C 0.799 178.369 177.584 -0.023 0.000 1.103 95 A CA 1.062 53.071 52.037 -0.046 0.000 0.789 95 A CB 0.523 19.492 19.000 -0.051 0.000 1.035 95 A HN 1.864 nan 8.150 nan 0.000 0.491 96 T N 0.133 114.677 114.554 -0.017 0.000 2.906 96 T HA 0.640 4.990 4.350 -0.001 0.000 0.295 96 T C -0.555 174.152 174.700 0.011 0.000 1.061 96 T CA -0.702 61.397 62.100 -0.002 0.000 1.000 96 T CB 0.918 69.784 68.868 -0.003 0.000 1.103 96 T HN 0.432 nan 8.240 nan 0.000 0.486 97 L N 2.486 123.731 121.223 0.036 0.000 2.276 97 L HA 0.492 4.832 4.340 -0.001 0.000 0.286 97 L C 0.055 176.997 176.870 0.120 0.000 1.061 97 L CA -0.688 54.199 54.840 0.079 0.000 0.807 97 L CB 0.754 42.880 42.059 0.112 0.000 1.177 97 L HN 0.681 nan 8.230 nan 0.000 0.429 98 N N 4.515 123.299 118.700 0.140 0.000 2.296 98 N HA 0.652 5.391 4.740 -0.001 0.000 0.294 98 N C -1.176 174.488 175.510 0.256 0.000 1.033 98 N CA -0.286 52.828 53.050 0.107 0.000 0.839 98 N CB 2.655 41.162 38.487 0.034 0.000 1.395 98 N HN 0.345 nan 8.380 nan 0.000 0.479 99 F N 0.000 119.928 119.950 -0.037 0.000 2.286 99 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 99 F CA 0.000 57.976 58.000 -0.039 0.000 1.383 99 F CB 0.000 38.971 39.000 -0.049 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574