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 2fxe_1_B DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPI VTVKIGGQLK EALLDTGADD TVIEEMNLPG KWKPKMIGGI 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 63.115 63.100 0.026 0.000 0.800 1 P CB 0.000 31.718 31.700 0.029 0.000 0.726 2 Q N 1.059 120.869 119.800 0.017 0.000 2.278 2 Q HA 0.658 4.972 4.340 -0.042 0.000 0.257 2 Q C -1.040 174.972 176.000 0.021 0.000 0.928 2 Q CA -0.583 55.230 55.803 0.015 0.000 0.932 2 Q CB 0.828 29.581 28.738 0.024 0.000 1.221 2 Q HN 0.401 nan 8.270 nan 0.000 0.434 3 I N 4.095 124.672 120.570 0.011 0.000 2.389 3 I HA 0.272 4.417 4.170 -0.042 0.000 0.288 3 I C 0.396 176.517 176.117 0.006 0.000 0.999 3 I CA -0.726 60.583 61.300 0.014 0.000 1.129 3 I CB 1.889 39.889 38.000 -0.000 0.000 1.288 3 I HN 0.735 nan 8.210 nan 0.000 0.444 4 T N 3.537 118.110 114.554 0.031 0.000 2.810 4 T HA 0.526 4.851 4.350 -0.042 0.000 0.277 4 T C 0.385 175.036 174.700 -0.083 0.000 0.973 4 T CA -0.566 61.525 62.100 -0.014 0.000 0.949 4 T CB 1.341 70.283 68.868 0.124 0.000 1.075 4 T HN 0.493 nan 8.240 nan 0.000 0.537 5 L N -0.649 120.396 121.223 -0.296 0.000 3.168 5 L HA 0.340 4.655 4.340 -0.042 0.000 0.277 5 L C 0.969 177.660 176.870 -0.299 0.000 1.245 5 L CA -0.571 54.106 54.840 -0.271 0.000 1.035 5 L CB -0.081 41.805 42.059 -0.287 0.000 1.399 5 L HN 0.752 nan 8.230 nan 0.000 0.580 6 W N 1.074 122.368 121.300 -0.009 0.000 2.402 6 W HA -0.028 4.608 4.660 -0.041 0.000 0.286 6 W C 1.026 177.539 176.519 -0.010 0.000 1.221 6 W CA 0.334 57.673 57.345 -0.010 0.000 1.257 6 W CB 0.047 29.503 29.460 -0.007 0.000 1.120 6 W HN -0.018 nan 8.180 nan 0.000 0.551 7 K N 0.052 120.557 120.400 0.174 0.000 2.295 7 K HA 0.426 4.721 4.320 -0.042 0.000 0.239 7 K C -0.106 176.515 176.600 0.036 0.000 0.991 7 K CA -1.152 55.192 56.287 0.095 0.000 0.845 7 K CB 1.383 33.938 32.500 0.092 0.000 1.197 7 K HN -0.333 nan 8.250 nan 0.000 0.441 8 R N 2.158 122.671 120.500 0.021 0.000 2.538 8 R HA 0.022 4.337 4.340 -0.042 0.000 0.282 8 R C -1.965 174.336 176.300 0.001 0.000 1.009 8 R CA -1.022 55.078 56.100 0.000 0.000 1.063 8 R CB -0.103 30.196 30.300 -0.001 0.000 0.945 8 R HN 0.306 nan 8.270 nan 0.000 0.414 9 P HA 0.077 nan 4.420 nan 0.000 0.237 9 P C -0.573 176.722 177.300 -0.007 0.000 1.788 9 P CA 0.328 63.422 63.100 -0.009 0.000 1.061 9 P CB -0.045 31.642 31.700 -0.023 0.000 1.967 10 I N 2.770 123.340 120.570 -0.000 0.000 2.353 10 I HA 0.314 4.458 4.170 -0.042 0.000 0.293 10 I C 0.844 176.963 176.117 0.003 0.000 0.992 10 I CA -0.908 60.392 61.300 -0.001 0.000 1.268 10 I CB 1.864 39.864 38.000 0.001 0.000 1.387 10 I HN 0.059 nan 8.210 nan 0.000 0.478 11 V N 1.506 121.421 119.914 0.002 0.000 3.141 11 V HA 0.602 4.697 4.120 -0.042 0.000 0.312 11 V C -0.145 175.953 176.094 0.006 0.000 1.157 11 V CA -0.627 61.677 62.300 0.007 0.000 1.041 11 V CB 1.757 33.586 31.823 0.009 0.000 1.071 11 V HN 0.631 nan 8.190 nan 0.000 0.441 12 T N 2.477 117.038 114.554 0.011 0.000 2.817 12 T HA 0.632 4.957 4.350 -0.042 0.000 0.293 12 T C -0.056 174.651 174.700 0.010 0.000 0.964 12 T CA 0.028 62.133 62.100 0.008 0.000 1.085 12 T CB 1.033 69.906 68.868 0.009 0.000 0.921 12 T HN 1.392 nan 8.240 nan 0.000 0.502 13 V N 0.942 120.859 119.914 0.004 0.000 3.046 13 V HA 0.796 4.891 4.120 -0.042 0.000 0.316 13 V C -0.716 175.377 176.094 -0.002 0.000 1.104 13 V CA -1.279 61.024 62.300 0.004 0.000 1.006 13 V CB 2.074 33.897 31.823 -0.001 0.000 1.058 13 V HN 0.780 nan 8.190 nan 0.000 0.440 14 K N 2.466 122.865 120.400 -0.002 0.000 2.413 14 K HA 0.746 5.041 4.320 -0.042 0.000 0.257 14 K C -1.640 174.951 176.600 -0.016 0.000 0.946 14 K CA -0.689 55.593 56.287 -0.009 0.000 0.823 14 K CB 1.816 34.313 32.500 -0.005 0.000 1.109 14 K HN 0.950 nan 8.250 nan 0.000 0.427 15 I N 3.153 123.706 120.570 -0.027 0.000 2.534 15 I HA 0.373 4.518 4.170 -0.042 0.000 0.288 15 I C 0.443 176.529 176.117 -0.053 0.000 1.077 15 I CA 0.117 61.392 61.300 -0.042 0.000 1.051 15 I CB 1.654 39.621 38.000 -0.055 0.000 1.234 15 I HN 0.917 nan 8.210 nan 0.000 0.425 16 G N 4.488 113.257 108.800 -0.053 0.000 2.187 16 G HA2 -0.195 3.740 3.960 -0.042 0.000 0.261 16 G HA3 -0.195 3.740 3.960 -0.042 0.000 0.261 16 G C 1.060 175.941 174.900 -0.032 0.000 1.000 16 G CA 0.458 45.528 45.100 -0.051 0.000 0.718 16 G HN 2.048 nan 8.290 nan 0.000 0.519 17 G N -1.603 107.183 108.800 -0.024 0.000 2.176 17 G HA2 -0.234 3.701 3.960 -0.042 0.000 0.253 17 G HA3 -0.234 3.701 3.960 -0.042 0.000 0.253 17 G C 0.213 175.103 174.900 -0.017 0.000 0.979 17 G CA 1.355 46.445 45.100 -0.017 0.000 0.641 17 G HN 1.511 nan 8.290 nan 0.000 0.530 18 Q N 0.127 119.913 119.800 -0.024 0.000 2.282 18 Q HA 0.698 5.012 4.340 -0.042 0.000 0.260 18 Q C 0.213 176.201 176.000 -0.020 0.000 0.964 18 Q CA -0.904 54.886 55.803 -0.022 0.000 0.880 18 Q CB 0.835 29.556 28.738 -0.029 0.000 1.286 18 Q HN 0.355 nan 8.270 nan 0.000 0.445 19 L N 3.575 124.789 121.223 -0.015 0.000 2.349 19 L HA 0.448 4.762 4.340 -0.042 0.000 0.275 19 L C -0.142 176.720 176.870 -0.014 0.000 1.115 19 L CA 0.038 54.871 54.840 -0.012 0.000 0.820 19 L CB 0.757 42.812 42.059 -0.008 0.000 1.135 19 L HN 0.602 nan 8.230 nan 0.000 0.445 20 K N 1.965 122.357 120.400 -0.014 0.000 2.536 20 K HA 0.409 4.704 4.320 -0.042 0.000 0.269 20 K C -1.327 175.266 176.600 -0.010 0.000 0.965 20 K CA -1.024 55.254 56.287 -0.015 0.000 0.860 20 K CB 2.388 34.876 32.500 -0.022 0.000 1.423 20 K HN 0.354 nan 8.250 nan 0.000 0.438 21 E N 0.870 121.064 120.200 -0.010 0.000 2.249 21 E HA 0.550 4.875 4.350 -0.042 0.000 0.280 21 E C -0.972 175.623 176.600 -0.010 0.000 1.016 21 E CA -0.457 55.939 56.400 -0.007 0.000 0.830 21 E CB 1.846 31.543 29.700 -0.005 0.000 1.081 21 E HN 0.649 nan 8.360 nan 0.000 0.395 22 A N 2.427 125.242 122.820 -0.008 0.000 2.539 22 A HA 0.521 4.816 4.320 -0.042 0.000 0.296 22 A C -1.401 176.176 177.584 -0.011 0.000 1.073 22 A CA -0.755 51.276 52.037 -0.011 0.000 0.700 22 A CB 1.222 20.214 19.000 -0.012 0.000 1.296 22 A HN 0.428 nan 8.150 nan 0.000 0.405 23 L N 2.044 123.258 121.223 -0.014 0.000 2.265 23 L HA 0.520 4.834 4.340 -0.042 0.000 0.288 23 L C -0.694 176.164 176.870 -0.019 0.000 1.058 23 L CA -0.179 54.652 54.840 -0.016 0.000 0.809 23 L CB 0.446 42.494 42.059 -0.019 0.000 1.179 23 L HN 0.576 nan 8.230 nan 0.000 0.429 24 L N 5.244 126.454 121.223 -0.021 0.000 2.385 24 L HA 0.249 4.564 4.340 -0.042 0.000 0.281 24 L C -0.345 176.508 176.870 -0.028 0.000 1.106 24 L CA 0.057 54.882 54.840 -0.025 0.000 0.856 24 L CB 0.182 42.224 42.059 -0.028 0.000 1.186 24 L HN 0.611 nan 8.230 nan 0.000 0.453 25 D N 2.020 122.404 120.400 -0.027 0.000 2.408 25 D HA 0.093 4.708 4.640 -0.042 0.000 0.261 25 D C 1.187 177.470 176.300 -0.028 0.000 1.190 25 D CA -0.381 53.602 54.000 -0.029 0.000 0.910 25 D CB 1.319 42.102 40.800 -0.028 0.000 1.097 25 D HN 0.572 nan 8.370 nan 0.000 0.522 26 T N -0.463 114.073 114.554 -0.030 0.000 3.007 26 T HA 0.015 4.340 4.350 -0.042 0.000 0.270 26 T C 1.621 176.305 174.700 -0.025 0.000 1.107 26 T CA 0.701 62.786 62.100 -0.025 0.000 1.118 26 T CB 0.079 68.933 68.868 -0.024 0.000 0.889 26 T HN 0.283 nan 8.240 nan 0.000 0.506 27 G N 0.449 109.230 108.800 -0.031 0.000 3.141 27 G HA2 0.539 4.473 3.960 -0.042 0.000 0.218 27 G HA3 0.539 4.473 3.960 -0.042 0.000 0.218 27 G C 0.315 175.196 174.900 -0.033 0.000 1.170 27 G CA -0.025 45.056 45.100 -0.033 0.000 0.769 27 G HN 0.802 nan 8.290 nan 0.000 0.546 28 A N 0.214 123.017 122.820 -0.029 0.000 2.287 28 A HA 0.557 4.852 4.320 -0.042 0.000 0.317 28 A C 0.537 178.109 177.584 -0.019 0.000 1.220 28 A CA -0.479 51.541 52.037 -0.028 0.000 0.835 28 A CB 1.064 20.047 19.000 -0.028 0.000 1.180 28 A HN 0.021 nan 8.150 nan 0.000 0.500 29 D N 0.832 121.222 120.400 -0.017 0.000 2.117 29 D HA -0.048 4.567 4.640 -0.042 0.000 0.197 29 D C 0.057 176.357 176.300 -0.001 0.000 0.987 29 D CA 1.705 55.701 54.000 -0.007 0.000 0.829 29 D CB 0.245 41.043 40.800 -0.003 0.000 0.961 29 D HN 0.625 nan 8.370 nan 0.000 0.460 30 D N -0.998 119.400 120.400 -0.003 0.000 2.414 30 D HA 0.282 4.897 4.640 -0.042 0.000 0.241 30 D C -0.395 175.906 176.300 0.001 0.000 1.008 30 D CA -0.327 53.676 54.000 0.006 0.000 1.001 30 D CB 1.509 42.316 40.800 0.012 0.000 1.277 30 D HN -0.247 nan 8.370 nan 0.000 0.538 31 T N 0.495 115.054 114.554 0.009 0.000 2.767 31 T HA 0.465 4.790 4.350 -0.042 0.000 0.288 31 T C -0.206 174.498 174.700 0.006 0.000 0.963 31 T CA -0.482 61.620 62.100 0.004 0.000 1.019 31 T CB 0.858 69.731 68.868 0.008 0.000 0.923 31 T HN 0.032 nan 8.240 nan 0.000 0.468 32 V N 5.401 125.312 119.914 -0.004 0.000 2.525 32 V HA 0.491 4.586 4.120 -0.042 0.000 0.299 32 V C -0.620 175.465 176.094 -0.016 0.000 1.034 32 V CA -0.937 61.359 62.300 -0.006 0.000 0.863 32 V CB 1.541 33.357 31.823 -0.012 0.000 0.999 32 V HN 0.717 nan 8.190 nan 0.000 0.423 33 I N 3.560 124.118 120.570 -0.020 0.000 2.603 33 I HA 0.415 4.560 4.170 -0.042 0.000 0.300 33 I C 0.687 176.782 176.117 -0.037 0.000 1.017 33 I CA -0.674 60.607 61.300 -0.032 0.000 1.098 33 I CB 2.102 40.075 38.000 -0.046 0.000 1.279 33 I HN 0.884 nan 8.210 nan 0.000 0.437 34 E N 4.750 124.928 120.200 -0.037 0.000 2.438 34 E HA 0.015 4.340 4.350 -0.042 0.000 0.261 34 E C -0.531 176.040 176.600 -0.049 0.000 1.103 34 E CA -0.368 56.009 56.400 -0.038 0.000 0.959 34 E CB 0.507 30.188 29.700 -0.032 0.000 0.958 34 E HN 0.454 nan 8.360 nan 0.000 0.447 35 E N 1.631 121.802 120.200 -0.048 0.000 2.529 35 E HA 0.027 4.352 4.350 -0.042 0.000 0.259 35 E C 0.045 176.610 176.600 -0.058 0.000 0.966 35 E CA 0.749 57.114 56.400 -0.059 0.000 0.937 35 E CB 0.210 29.878 29.700 -0.053 0.000 0.923 35 E HN 0.458 nan 8.360 nan 0.000 0.468 36 M N 0.540 120.097 119.600 -0.073 0.000 2.732 36 M HA 0.349 4.804 4.480 -0.042 0.000 0.272 36 M C -1.592 174.661 176.300 -0.077 0.000 1.203 36 M CA -0.857 54.400 55.300 -0.071 0.000 0.841 36 M CB 1.531 34.080 32.600 -0.085 0.000 1.685 36 M HN 0.060 nan 8.290 nan 0.000 0.492 37 N N 1.128 119.795 118.700 -0.056 0.000 2.430 37 N HA 0.576 5.291 4.740 -0.042 0.000 0.265 37 N C -1.664 173.796 175.510 -0.083 0.000 1.100 37 N CA -0.524 52.503 53.050 -0.038 0.000 0.961 37 N CB 1.184 39.667 38.487 -0.007 0.000 1.075 37 N HN 0.464 nan 8.380 nan 0.000 0.478 38 L N 4.715 125.862 121.223 -0.126 0.000 2.381 38 L HA 0.559 4.874 4.340 -0.042 0.000 0.274 38 L C -2.526 174.288 176.870 -0.093 0.000 0.988 38 L CA -2.118 52.575 54.840 -0.246 0.000 0.824 38 L CB 1.457 43.114 42.059 -0.672 0.000 1.263 38 L HN 0.397 nan 8.230 nan 0.000 0.410 39 P HA 0.578 nan 4.420 nan 0.000 0.267 39 P C -0.388 176.989 177.300 0.128 0.000 1.209 39 P CA 0.102 63.238 63.100 0.060 0.000 0.763 39 P CB 0.641 32.358 31.700 0.030 0.000 0.816 40 G N 1.212 110.161 108.800 0.247 0.000 2.347 40 G HA2 0.101 4.036 3.960 -0.042 0.000 0.321 40 G HA3 0.101 4.036 3.960 -0.042 0.000 0.321 40 G C -1.617 173.511 174.900 0.380 0.000 1.412 40 G CA -1.015 44.275 45.100 0.317 0.000 0.990 40 G HN 0.584 nan 8.290 nan 0.000 0.637 41 K N 0.059 120.585 120.400 0.210 0.000 2.144 41 K HA 0.634 4.929 4.320 -0.042 0.000 0.270 41 K C 0.080 176.649 176.600 -0.053 0.000 1.005 41 K CA -0.772 55.538 56.287 0.039 0.000 0.932 41 K CB 0.819 33.303 32.500 -0.026 0.000 1.021 41 K HN 0.701 nan 8.250 nan 0.000 0.462 42 W N 2.643 123.728 121.300 -0.359 0.000 3.029 42 W HA 0.498 5.126 4.660 -0.053 0.000 0.339 42 W C -1.709 174.638 176.519 -0.285 0.000 1.198 42 W CA -1.056 55.951 57.345 -0.563 0.000 1.148 42 W CB 0.574 29.323 29.460 -1.185 0.000 1.451 42 W HN 0.572 nan 8.180 nan 0.000 0.564 43 K N 0.815 121.294 120.400 0.132 0.000 2.477 43 K HA 0.616 4.911 4.320 -0.042 0.000 0.255 43 K C -3.046 173.754 176.600 0.332 0.000 0.952 43 K CA -1.972 54.356 56.287 0.069 0.000 0.826 43 K CB 2.396 34.876 32.500 -0.033 0.000 1.331 43 K HN -0.068 nan 8.250 nan 0.000 0.437 44 P HA 0.073 nan 4.420 nan 0.000 0.268 44 P C -1.249 176.137 177.300 0.144 0.000 1.204 44 P CA -0.133 63.133 63.100 0.277 0.000 0.768 44 P CB 0.670 32.500 31.700 0.217 0.000 0.842 45 K N 2.536 123.006 120.400 0.117 0.000 2.509 45 K HA 0.632 4.927 4.320 -0.042 0.000 0.266 45 K C -1.316 175.337 176.600 0.089 0.000 0.987 45 K CA -0.793 55.548 56.287 0.090 0.000 0.868 45 K CB 1.553 34.104 32.500 0.084 0.000 1.421 45 K HN 0.350 nan 8.250 nan 0.000 0.444 46 M N 4.018 123.681 119.600 0.105 0.000 2.465 46 M HA 0.496 4.951 4.480 -0.042 0.000 0.316 46 M C -0.568 175.858 176.300 0.210 0.000 1.121 46 M CA -0.964 54.430 55.300 0.156 0.000 0.934 46 M CB 1.810 34.505 32.600 0.158 0.000 1.692 46 M HN 0.541 nan 8.290 nan 0.000 0.444 47 I N -1.025 119.662 120.570 0.195 0.000 2.828 47 I HA 1.042 5.187 4.170 -0.042 0.000 0.302 47 I C -0.440 175.589 176.117 -0.146 0.000 1.101 47 I CA -0.846 60.507 61.300 0.089 0.000 1.031 47 I CB 2.286 40.292 38.000 0.010 0.000 1.231 47 I HN 0.676 nan 8.210 nan 0.000 0.427 48 G N 1.385 109.861 108.800 -0.540 0.000 2.519 48 G HA2 0.808 4.743 3.960 -0.042 0.000 0.307 48 G HA3 0.808 4.743 3.960 -0.042 0.000 0.307 48 G C -0.801 173.753 174.900 -0.576 0.000 1.266 48 G CA -0.521 43.854 45.100 -1.209 0.000 0.970 48 G HN 1.133 nan 8.290 nan 0.000 0.481 49 G N -0.456 108.070 108.800 -0.457 0.000 2.772 49 G HA2 0.452 4.387 3.960 -0.042 0.000 0.284 49 G HA3 0.452 4.387 3.960 -0.042 0.000 0.284 49 G C -0.884 173.906 174.900 -0.183 0.000 1.217 49 G CA -0.787 44.165 45.100 -0.246 0.000 0.831 49 G HN 0.561 nan 8.290 nan 0.000 0.523 50 I N 1.864 122.367 120.570 -0.111 0.000 2.683 50 I HA 0.320 4.465 4.170 -0.042 0.000 0.286 50 I C 1.702 177.780 176.117 -0.065 0.000 1.175 50 I CA 2.042 63.298 61.300 -0.073 0.000 1.429 50 I CB 0.108 38.077 38.000 -0.052 0.000 1.371 50 I HN 1.477 nan 8.210 nan 0.000 0.569 51 G N 4.015 112.791 108.800 -0.040 0.000 2.217 51 G HA2 -0.035 3.899 3.960 -0.042 0.000 0.246 51 G HA3 -0.035 3.899 3.960 -0.042 0.000 0.246 51 G C 0.638 175.535 174.900 -0.004 0.000 0.990 51 G CA 0.109 45.198 45.100 -0.020 0.000 0.627 51 G HN 1.647 nan 8.290 nan 0.000 0.522 52 G N -1.252 107.526 108.800 -0.038 0.000 2.378 52 G HA2 0.343 4.278 3.960 -0.042 0.000 0.198 52 G HA3 0.343 4.278 3.960 -0.042 0.000 0.198 52 G C -0.486 174.358 174.900 -0.094 0.000 1.223 52 G CA -0.123 44.997 45.100 0.033 0.000 1.088 52 G HN 1.146 nan 8.290 nan 0.000 0.530 53 F N 0.990 120.940 119.950 0.000 0.000 2.458 53 F HA 0.813 5.346 4.527 0.010 0.000 0.330 53 F C 1.061 176.862 175.800 0.000 0.000 1.082 53 F CA -0.301 57.700 58.000 0.001 0.000 0.995 53 F CB 1.764 40.766 39.000 0.003 0.000 1.170 53 F HN 0.661 nan 8.300 nan 0.000 0.478 54 I N -1.142 119.519 120.570 0.152 0.000 3.002 54 I HA 0.621 4.766 4.170 -0.042 0.000 0.310 54 I C -1.354 174.820 176.117 0.095 0.000 1.087 54 I CA -1.251 60.104 61.300 0.092 0.000 1.017 54 I CB 2.355 40.375 38.000 0.033 0.000 1.226 54 I HN 0.389 nan 8.210 nan 0.000 0.443 55 K N 3.086 123.523 120.400 0.061 0.000 2.172 55 K HA 0.647 4.942 4.320 -0.042 0.000 0.276 55 K C -0.656 175.954 176.600 0.017 0.000 1.013 55 K CA -0.652 55.664 56.287 0.050 0.000 0.913 55 K CB 1.969 34.493 32.500 0.041 0.000 1.055 55 K HN 0.580 nan 8.250 nan 0.000 0.461 56 V N -0.443 119.482 119.914 0.018 0.000 3.130 56 V HA 0.559 4.654 4.120 -0.042 0.000 0.310 56 V C -0.842 175.224 176.094 -0.047 0.000 1.158 56 V CA -1.384 60.904 62.300 -0.020 0.000 1.029 56 V CB 1.915 33.743 31.823 0.009 0.000 1.057 56 V HN 0.667 nan 8.190 nan 0.000 0.436 57 R N 1.705 122.120 120.500 -0.141 0.000 2.229 57 R HA 0.431 4.746 4.340 -0.042 0.000 0.328 57 R C -0.444 175.853 176.300 -0.006 0.000 1.009 57 R CA -0.349 55.613 56.100 -0.231 0.000 0.864 57 R CB 1.441 31.268 30.300 -0.789 0.000 1.085 57 R HN 0.874 nan 8.270 nan 0.000 0.453 58 Q N 3.580 123.425 119.800 0.075 0.000 2.314 58 Q HA 0.142 4.457 4.340 -0.042 0.000 0.257 58 Q C -1.351 174.681 176.000 0.054 0.000 0.975 58 Q CA -0.317 55.546 55.803 0.100 0.000 0.933 58 Q CB 0.601 29.395 28.738 0.094 0.000 1.195 58 Q HN 0.494 nan 8.270 nan 0.000 0.426 59 Y N 2.675 123.046 120.300 0.118 0.000 2.331 59 Y HA 0.278 4.803 4.550 -0.042 0.000 0.338 59 Y C -0.133 175.814 175.900 0.078 0.000 0.992 59 Y CA -0.746 57.427 58.100 0.121 0.000 1.121 59 Y CB 1.352 39.868 38.460 0.092 0.000 1.184 59 Y HN 0.588 nan 8.280 nan 0.000 0.469 60 D N 1.863 122.381 120.400 0.197 0.000 2.229 60 D HA 0.134 4.749 4.640 -0.042 0.000 0.249 60 D C -0.144 176.226 176.300 0.118 0.000 1.027 60 D CA -0.394 53.682 54.000 0.127 0.000 0.923 60 D CB 1.323 42.171 40.800 0.081 0.000 1.174 60 D HN 0.597 nan 8.370 nan 0.000 0.443 61 Q N 0.159 120.009 119.800 0.083 0.000 2.451 61 Q HA -0.176 4.139 4.340 -0.042 0.000 0.305 61 Q C -0.886 175.154 176.000 0.066 0.000 1.345 61 Q CA 0.246 56.087 55.803 0.064 0.000 0.854 61 Q CB -0.590 28.181 28.738 0.055 0.000 1.162 61 Q HN 0.336 nan 8.270 nan 0.000 0.440 62 I N 1.526 122.136 120.570 0.066 0.000 2.365 62 I HA 0.247 4.391 4.170 -0.042 0.000 0.291 62 I C 0.945 177.076 176.117 0.023 0.000 1.004 62 I CA -0.393 60.933 61.300 0.043 0.000 1.311 62 I CB 1.007 39.024 38.000 0.028 0.000 1.401 62 I HN 0.231 nan 8.210 nan 0.000 0.491 63 I N 7.203 127.782 120.570 0.014 0.000 2.471 63 I HA 0.264 4.408 4.170 -0.042 0.000 0.286 63 I C 0.113 176.231 176.117 0.001 0.000 1.079 63 I CA 0.204 61.510 61.300 0.010 0.000 1.398 63 I CB 0.792 38.797 38.000 0.009 0.000 1.403 63 I HN 0.444 nan 8.210 nan 0.000 0.530 64 I N 6.237 126.811 120.570 0.007 0.000 2.692 64 I HA 0.309 4.454 4.170 -0.042 0.000 0.293 64 I C -1.027 175.098 176.117 0.015 0.000 1.200 64 I CA -0.428 60.874 61.300 0.003 0.000 1.036 64 I CB 2.155 40.155 38.000 -0.000 0.000 1.258 64 I HN 0.628 nan 8.210 nan 0.000 0.421 65 E N 7.800 128.009 120.200 0.014 0.000 2.151 65 E HA 0.520 4.845 4.350 -0.042 0.000 0.275 65 E C -1.539 175.082 176.600 0.035 0.000 0.936 65 E CA -0.671 55.745 56.400 0.027 0.000 0.777 65 E CB 1.448 31.158 29.700 0.016 0.000 1.108 65 E HN 0.570 nan 8.360 nan 0.000 0.401 66 I N 4.085 124.692 120.570 0.062 0.000 2.382 66 I HA 0.314 4.459 4.170 -0.042 0.000 0.285 66 I C 0.309 176.485 176.117 0.098 0.000 1.007 66 I CA -0.470 60.864 61.300 0.056 0.000 1.142 66 I CB 1.637 39.658 38.000 0.035 0.000 1.289 66 I HN 0.820 nan 8.210 nan 0.000 0.453 67 A N 4.879 127.744 122.820 0.075 0.000 2.704 67 A HA -0.108 4.187 4.320 -0.042 0.000 0.299 67 A C 1.487 179.174 177.584 0.172 0.000 1.507 67 A CA 1.029 53.126 52.037 0.100 0.000 0.776 67 A CB -1.808 17.243 19.000 0.085 0.000 1.027 67 A HN 1.791 nan 8.150 nan 0.000 0.475 68 G N -2.635 106.226 108.800 0.101 0.000 2.176 68 G HA2 -0.215 3.720 3.960 -0.042 0.000 0.253 68 G HA3 -0.215 3.720 3.960 -0.042 0.000 0.253 68 G C -0.099 174.765 174.900 -0.060 0.000 0.979 68 G CA 0.933 46.045 45.100 0.021 0.000 0.641 68 G HN 1.685 nan 8.290 nan 0.000 0.530 69 H N 0.418 119.488 119.070 0.000 0.000 2.457 69 H HA 0.628 5.159 4.556 -0.042 0.000 0.335 69 H C 0.156 175.484 175.328 0.001 0.000 1.115 69 H CA -0.552 55.496 56.048 0.001 0.000 1.219 69 H CB 1.211 30.974 29.762 0.002 0.000 1.471 69 H HN -0.064 nan 8.280 nan 0.000 0.491 70 K N 1.840 122.291 120.400 0.086 0.000 2.205 70 K HA 0.695 4.990 4.320 -0.042 0.000 0.279 70 K C -0.528 176.106 176.600 0.056 0.000 1.027 70 K CA -0.402 55.915 56.287 0.051 0.000 0.932 70 K CB 1.420 33.933 32.500 0.021 0.000 1.032 70 K HN 0.757 nan 8.250 nan 0.000 0.466 71 A N 3.557 126.401 122.820 0.041 0.000 2.539 71 A HA 0.774 5.069 4.320 -0.042 0.000 0.296 71 A C -1.006 176.594 177.584 0.026 0.000 1.073 71 A CA -0.760 51.297 52.037 0.033 0.000 0.700 71 A CB 1.078 20.097 19.000 0.031 0.000 1.296 71 A HN 0.624 nan 8.150 nan 0.000 0.405 72 I N 1.595 122.180 120.570 0.026 0.000 2.503 72 I HA 0.617 4.762 4.170 -0.042 0.000 0.282 72 I C 0.390 176.525 176.117 0.030 0.000 1.059 72 I CA -0.106 61.210 61.300 0.026 0.000 1.081 72 I CB 1.865 39.880 38.000 0.025 0.000 1.210 72 I HN 0.956 nan 8.210 nan 0.000 0.450 73 G N 3.131 111.952 108.800 0.035 0.000 2.561 73 G HA2 0.360 4.295 3.960 -0.042 0.000 0.310 73 G HA3 0.360 4.295 3.960 -0.042 0.000 0.310 73 G C -1.194 173.737 174.900 0.053 0.000 1.292 73 G CA -0.438 44.686 45.100 0.040 0.000 0.811 73 G HN 0.231 nan 8.290 nan 0.000 0.482 74 T N 0.596 115.184 114.554 0.056 0.000 2.814 74 T HA 0.473 4.798 4.350 -0.042 0.000 0.297 74 T C -0.142 174.601 174.700 0.073 0.000 0.956 74 T CA 0.132 62.277 62.100 0.076 0.000 1.123 74 T CB 1.031 69.939 68.868 0.067 0.000 0.902 74 T HN 0.475 nan 8.240 nan 0.000 0.528 75 V N 5.605 125.581 119.914 0.103 0.000 2.487 75 V HA 0.417 4.511 4.120 -0.042 0.000 0.298 75 V C -0.091 176.082 176.094 0.133 0.000 1.028 75 V CA -0.907 61.441 62.300 0.080 0.000 0.860 75 V CB 1.619 33.460 31.823 0.029 0.000 0.991 75 V HN 0.723 nan 8.190 nan 0.000 0.427 76 L N 5.227 126.502 121.223 0.087 0.000 2.275 76 L HA 0.624 4.939 4.340 -0.042 0.000 0.288 76 L C -0.571 176.335 176.870 0.059 0.000 1.046 76 L CA -0.681 54.214 54.840 0.091 0.000 0.805 76 L CB 1.643 43.734 42.059 0.053 0.000 1.193 76 L HN 0.334 nan 8.230 nan 0.000 0.426 77 V N 2.504 122.462 119.914 0.075 0.000 2.384 77 V HA 0.916 5.011 4.120 -0.042 0.000 0.287 77 V C 0.417 176.487 176.094 -0.041 0.000 1.020 77 V CA -0.217 62.087 62.300 0.008 0.000 0.850 77 V CB 1.251 33.085 31.823 0.019 0.000 0.987 77 V HN 1.009 nan 8.190 nan 0.000 0.436 78 G N 5.183 113.956 108.800 -0.045 0.000 2.428 78 G HA2 0.444 4.379 3.960 -0.042 0.000 0.304 78 G HA3 0.444 4.379 3.960 -0.042 0.000 0.304 78 G C -3.113 171.764 174.900 -0.038 0.000 1.303 78 G CA -0.571 44.498 45.100 -0.051 0.000 0.825 78 G HN 0.370 nan 8.290 nan 0.000 0.484 79 P HA 0.160 nan 4.420 nan 0.000 0.238 79 P C 0.363 177.651 177.300 -0.020 0.000 1.714 79 P CA 0.335 63.421 63.100 -0.023 0.000 0.908 79 P CB -0.314 31.376 31.700 -0.017 0.000 1.893 80 T N 1.334 115.875 114.554 -0.023 0.000 2.907 80 T HA 0.234 4.559 4.350 -0.042 0.000 0.298 80 T C -1.220 173.467 174.700 -0.022 0.000 1.017 80 T CA -1.578 60.508 62.100 -0.023 0.000 1.118 80 T CB 0.469 69.322 68.868 -0.025 0.000 0.948 80 T HN -0.006 nan 8.240 nan 0.000 0.531 81 P HA 0.095 nan 4.420 nan 0.000 0.218 81 P C -0.121 177.168 177.300 -0.019 0.000 1.148 81 P CA 0.424 63.512 63.100 -0.019 0.000 0.822 81 P CB 0.243 31.931 31.700 -0.020 0.000 0.784 82 V N -1.143 118.758 119.914 -0.021 0.000 3.120 82 V HA 0.288 4.383 4.120 -0.042 0.000 0.303 82 V C -1.330 174.751 176.094 -0.021 0.000 1.238 82 V CA -1.110 61.178 62.300 -0.019 0.000 1.008 82 V CB 2.314 34.126 31.823 -0.018 0.000 1.064 82 V HN -0.225 nan 8.190 nan 0.000 0.434 83 N N 3.959 122.647 118.700 -0.020 0.000 2.475 83 N HA 0.436 5.150 4.740 -0.042 0.000 0.267 83 N C -0.781 174.717 175.510 -0.020 0.000 1.169 83 N CA 0.363 53.401 53.050 -0.021 0.000 0.947 83 N CB 0.842 39.316 38.487 -0.021 0.000 1.061 83 N HN 0.517 nan 8.380 nan 0.000 0.466 84 I N 3.102 123.660 120.570 -0.020 0.000 2.466 84 I HA 0.289 4.434 4.170 -0.042 0.000 0.289 84 I C -0.391 175.716 176.117 -0.016 0.000 1.026 84 I CA -0.747 60.541 61.300 -0.019 0.000 1.078 84 I CB 1.775 39.762 38.000 -0.022 0.000 1.249 84 I HN 0.153 nan 8.210 nan 0.000 0.429 85 I N 5.452 126.013 120.570 -0.016 0.000 2.304 85 I HA 0.389 4.534 4.170 -0.042 0.000 0.291 85 I C 0.814 176.923 176.117 -0.014 0.000 1.018 85 I CA -0.006 61.286 61.300 -0.013 0.000 1.260 85 I CB 0.608 38.600 38.000 -0.013 0.000 1.390 85 I HN 0.607 nan 8.210 nan 0.000 0.475 86 G N 5.629 114.423 108.800 -0.010 0.000 2.557 86 G HA2 0.400 4.335 3.960 -0.042 0.000 0.302 86 G HA3 0.400 4.335 3.960 -0.042 0.000 0.302 86 G C 0.830 175.725 174.900 -0.008 0.000 1.311 86 G CA -0.547 44.546 45.100 -0.011 0.000 1.030 86 G HN 0.563 nan 8.290 nan 0.000 0.509 87 R N 0.099 120.595 120.500 -0.007 0.000 2.152 87 R HA -0.126 4.189 4.340 -0.042 0.000 0.232 87 R C 2.355 178.655 176.300 -0.000 0.000 1.117 87 R CA 1.354 57.451 56.100 -0.005 0.000 0.981 87 R CB -0.112 30.186 30.300 -0.004 0.000 0.870 87 R HN 0.700 nan 8.270 nan 0.000 0.451 88 N N 1.123 119.825 118.700 0.004 0.000 2.223 88 N HA -0.185 4.530 4.740 -0.042 0.000 0.185 88 N C 1.505 177.021 175.510 0.010 0.000 1.016 88 N CA 1.402 54.458 53.050 0.010 0.000 0.863 88 N CB -0.189 38.308 38.487 0.016 0.000 0.983 88 N HN 0.298 nan 8.380 nan 0.000 0.429 89 L N -0.213 121.014 121.223 0.006 0.000 2.470 89 L HA 0.221 4.536 4.340 -0.042 0.000 0.219 89 L C 2.422 179.291 176.870 -0.002 0.000 1.071 89 L CA -0.004 54.840 54.840 0.006 0.000 0.850 89 L CB -0.150 41.914 42.059 0.007 0.000 1.040 89 L HN -0.017 nan 8.230 nan 0.000 0.475 90 L N 0.344 121.562 121.223 -0.009 0.000 2.079 90 L HA -0.204 4.111 4.340 -0.042 0.000 0.210 90 L C 2.830 179.689 176.870 -0.018 0.000 1.081 90 L CA 2.064 56.892 54.840 -0.021 0.000 0.752 90 L CB -0.989 41.057 42.059 -0.021 0.000 0.896 90 L HN 0.452 nan 8.230 nan 0.000 0.433 91 T N -3.537 111.012 114.554 -0.008 0.000 2.867 91 T HA -0.216 4.109 4.350 -0.042 0.000 0.268 91 T C 1.762 176.463 174.700 0.001 0.000 1.057 91 T CA 0.934 63.032 62.100 -0.004 0.000 1.136 91 T CB -0.278 68.591 68.868 0.001 0.000 0.874 91 T HN 0.377 nan 8.240 nan 0.000 0.466 92 Q N 0.966 120.769 119.800 0.006 0.000 2.170 92 Q HA 0.043 4.358 4.340 -0.042 0.000 0.203 92 Q C 2.373 178.386 176.000 0.023 0.000 0.976 92 Q CA 1.482 57.295 55.803 0.016 0.000 0.858 92 Q CB -0.433 28.317 28.738 0.021 0.000 0.907 92 Q HN 0.853 nan 8.270 nan 0.000 0.433 93 I N -4.182 116.392 120.570 0.006 0.000 3.793 93 I HA 0.345 4.490 4.170 -0.042 0.000 0.315 93 I C 0.827 176.919 176.117 -0.042 0.000 1.275 93 I CA 0.547 61.846 61.300 -0.002 0.000 1.214 93 I CB 0.064 38.028 38.000 -0.060 0.000 1.018 93 I HN 0.142 nan 8.210 nan 0.000 0.439 94 G N 1.757 110.543 108.800 -0.024 0.000 2.149 94 G HA2 -0.182 3.753 3.960 -0.042 0.000 0.235 94 G HA3 -0.182 3.753 3.960 -0.042 0.000 0.235 94 G C 0.296 175.170 174.900 -0.043 0.000 1.018 94 G CA -0.024 45.063 45.100 -0.022 0.000 0.728 94 G HN 0.921 nan 8.290 nan 0.000 0.508 95 A N 0.205 122.993 122.820 -0.054 0.000 2.401 95 A HA 0.837 5.132 4.320 -0.042 0.000 0.259 95 A C 0.784 178.350 177.584 -0.029 0.000 1.103 95 A CA 1.048 53.052 52.037 -0.054 0.000 0.789 95 A CB 0.547 19.511 19.000 -0.061 0.000 1.035 95 A HN 1.863 nan 8.150 nan 0.000 0.491 96 T N 0.168 114.708 114.554 -0.023 0.000 2.906 96 T HA 0.668 4.992 4.350 -0.042 0.000 0.295 96 T C -0.481 174.220 174.700 0.003 0.000 1.075 96 T CA -0.735 61.360 62.100 -0.009 0.000 1.005 96 T CB 0.849 69.711 68.868 -0.010 0.000 1.136 96 T HN 0.431 nan 8.240 nan 0.000 0.498 97 L N 2.177 123.415 121.223 0.024 0.000 2.334 97 L HA 0.557 4.871 4.340 -0.042 0.000 0.277 97 L C 0.139 177.060 176.870 0.086 0.000 1.075 97 L CA -0.798 54.078 54.840 0.061 0.000 0.804 97 L CB 0.877 42.989 42.059 0.088 0.000 1.174 97 L HN 0.695 nan 8.230 nan 0.000 0.438 98 N N 3.338 122.109 118.700 0.117 0.000 2.264 98 N HA 0.652 5.367 4.740 -0.042 0.000 0.288 98 N C -1.254 174.385 175.510 0.215 0.000 1.094 98 N CA -0.337 52.757 53.050 0.074 0.000 0.817 98 N CB 2.928 41.422 38.487 0.011 0.000 1.604 98 N HN 0.411 nan 8.380 nan 0.000 0.473 99 F N 0.000 119.935 119.950 -0.026 0.000 2.286 99 F HA 0.000 4.502 4.527 -0.042 0.000 0.279 99 F CA 0.000 57.985 58.000 -0.025 0.000 1.383 99 F CB 0.000 38.978 39.000 -0.036 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574