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 2fgv_1_B DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTIRIGGQLK EALLDTGADD TVLEEMNLPG KWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QIPVEICGHK AIGTVLVGPN PVNIIGRNLL TQIGCTLNF 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 0.000 177.302 177.300 0.003 0.000 1.155 1 P CA 0.000 63.109 63.100 0.015 0.000 0.800 1 P CB 0.000 31.709 31.700 0.015 0.000 0.726 2 Q N 0.717 120.526 119.800 0.015 0.000 2.322 2 Q HA 0.701 5.045 4.340 0.007 0.000 0.265 2 Q C -1.188 174.826 176.000 0.023 0.000 0.985 2 Q CA -0.636 55.176 55.803 0.016 0.000 0.849 2 Q CB 1.058 29.812 28.738 0.026 0.000 1.274 2 Q HN 0.395 nan 8.270 nan 0.000 0.449 3 I N 3.776 124.355 120.570 0.015 0.000 2.389 3 I HA 0.307 4.482 4.170 0.007 0.000 0.288 3 I C 0.401 176.527 176.117 0.016 0.000 0.999 3 I CA -0.749 60.563 61.300 0.019 0.000 1.129 3 I CB 1.978 39.979 38.000 0.002 0.000 1.288 3 I HN 0.725 nan 8.210 nan 0.000 0.444 4 T N 3.344 117.926 114.554 0.046 0.000 2.810 4 T HA 0.528 4.883 4.350 0.007 0.000 0.277 4 T C 0.394 175.063 174.700 -0.052 0.000 0.973 4 T CA -0.550 61.562 62.100 0.020 0.000 0.949 4 T CB 1.311 70.293 68.868 0.190 0.000 1.075 4 T HN 0.500 nan 8.240 nan 0.000 0.537 5 L N -0.843 120.233 121.223 -0.244 0.000 3.122 5 L HA 0.340 4.684 4.340 0.007 0.000 0.274 5 L C 1.056 177.753 176.870 -0.288 0.000 1.222 5 L CA -0.549 54.140 54.840 -0.252 0.000 1.028 5 L CB -0.047 41.839 42.059 -0.289 0.000 1.386 5 L HN 0.745 nan 8.230 nan 0.000 0.578 6 W N 1.576 122.868 121.300 -0.013 0.000 2.374 6 W HA -0.067 4.589 4.660 -0.006 0.000 0.288 6 W C 1.539 178.050 176.519 -0.012 0.000 1.218 6 W CA 0.773 58.110 57.345 -0.012 0.000 1.245 6 W CB -0.093 29.361 29.460 -0.009 0.000 1.126 6 W HN 0.050 nan 8.180 nan 0.000 0.545 7 K N 0.890 121.388 120.400 0.165 0.000 2.295 7 K HA 0.549 4.874 4.320 0.007 0.000 0.239 7 K C -0.181 176.437 176.600 0.030 0.000 0.991 7 K CA -1.090 55.250 56.287 0.087 0.000 0.845 7 K CB 0.391 32.941 32.500 0.085 0.000 1.197 7 K HN -0.039 nan 8.250 nan 0.000 0.441 8 R N 1.969 122.478 120.500 0.015 0.000 2.538 8 R HA 0.083 4.427 4.340 0.007 0.000 0.282 8 R C -1.865 174.434 176.300 -0.002 0.000 1.009 8 R CA -1.149 54.948 56.100 -0.004 0.000 1.063 8 R CB 0.384 30.681 30.300 -0.005 0.000 0.945 8 R HN 0.508 nan 8.270 nan 0.000 0.414 9 P HA 0.050 nan 4.420 nan 0.000 0.237 9 P C -0.725 176.570 177.300 -0.010 0.000 1.788 9 P CA 0.225 63.318 63.100 -0.012 0.000 1.061 9 P CB 0.050 31.735 31.700 -0.024 0.000 1.967 10 L N 2.653 123.874 121.223 -0.003 0.000 2.312 10 L HA 0.478 4.822 4.340 0.007 0.000 0.281 10 L C 0.873 177.743 176.870 0.000 0.000 1.070 10 L CA -0.740 54.098 54.840 -0.003 0.000 0.805 10 L CB 1.513 43.571 42.059 -0.001 0.000 1.174 10 L HN 0.102 nan 8.230 nan 0.000 0.434 11 V N -0.788 119.125 119.914 -0.002 0.000 3.130 11 V HA 0.611 4.735 4.120 0.007 0.000 0.310 11 V C -0.155 175.940 176.094 0.002 0.000 1.158 11 V CA -0.674 61.627 62.300 0.002 0.000 1.029 11 V CB 1.938 33.761 31.823 0.001 0.000 1.057 11 V HN 0.623 nan 8.190 nan 0.000 0.436 12 T N 4.000 118.557 114.554 0.006 0.000 2.817 12 T HA 0.677 5.031 4.350 0.007 0.000 0.293 12 T C 0.016 174.720 174.700 0.007 0.000 0.964 12 T CA 0.120 62.223 62.100 0.005 0.000 1.085 12 T CB 0.548 69.420 68.868 0.006 0.000 0.921 12 T HN 0.957 nan 8.240 nan 0.000 0.502 13 I N 0.177 120.748 120.570 0.001 0.000 2.797 13 I HA 0.780 4.954 4.170 0.007 0.000 0.307 13 I C -0.398 175.717 176.117 -0.003 0.000 1.033 13 I CA -1.436 59.865 61.300 0.002 0.000 1.071 13 I CB 2.125 40.123 38.000 -0.003 0.000 1.255 13 I HN 0.377 nan 8.210 nan 0.000 0.445 14 R N 4.330 124.829 120.500 -0.002 0.000 2.534 14 R HA 0.774 5.118 4.340 0.007 0.000 0.301 14 R C -1.747 174.544 176.300 -0.014 0.000 0.961 14 R CA -0.754 55.342 56.100 -0.008 0.000 0.871 14 R CB 1.969 32.266 30.300 -0.005 0.000 1.170 14 R HN 0.907 nan 8.270 nan 0.000 0.446 15 I N 2.577 123.132 120.570 -0.025 0.000 2.644 15 I HA 0.306 4.480 4.170 0.007 0.000 0.291 15 I C 0.372 176.461 176.117 -0.047 0.000 1.180 15 I CA 0.072 61.350 61.300 -0.037 0.000 1.040 15 I CB 2.020 39.992 38.000 -0.048 0.000 1.255 15 I HN 0.884 nan 8.210 nan 0.000 0.422 16 G N 4.585 113.356 108.800 -0.049 0.000 2.296 16 G HA2 -0.147 3.818 3.960 0.007 0.000 0.282 16 G HA3 -0.147 3.818 3.960 0.007 0.000 0.282 16 G C 1.069 175.950 174.900 -0.032 0.000 1.014 16 G CA 0.714 45.785 45.100 -0.048 0.000 0.812 16 G HN 2.112 nan 8.290 nan 0.000 0.508 17 G N -1.802 106.984 108.800 -0.024 0.000 2.199 17 G HA2 -0.243 3.721 3.960 0.007 0.000 0.254 17 G HA3 -0.243 3.721 3.960 0.007 0.000 0.254 17 G C 0.238 175.128 174.900 -0.017 0.000 0.982 17 G CA 1.335 46.425 45.100 -0.017 0.000 0.632 17 G HN 1.472 nan 8.290 nan 0.000 0.529 18 Q N 0.015 119.802 119.800 -0.022 0.000 2.309 18 Q HA 0.714 5.058 4.340 0.007 0.000 0.264 18 Q C 0.053 176.042 176.000 -0.019 0.000 1.008 18 Q CA -0.948 54.842 55.803 -0.021 0.000 0.853 18 Q CB 1.017 29.739 28.738 -0.027 0.000 1.314 18 Q HN 0.335 nan 8.270 nan 0.000 0.448 19 L N 3.322 124.536 121.223 -0.014 0.000 2.326 19 L HA 0.471 4.816 4.340 0.007 0.000 0.278 19 L C -0.241 176.620 176.870 -0.014 0.000 1.092 19 L CA -0.082 54.751 54.840 -0.011 0.000 0.810 19 L CB 0.837 42.892 42.059 -0.007 0.000 1.153 19 L HN 0.579 nan 8.230 nan 0.000 0.439 20 K N 2.026 122.418 120.400 -0.013 0.000 2.512 20 K HA 0.442 4.767 4.320 0.007 0.000 0.263 20 K C -1.283 175.311 176.600 -0.011 0.000 0.966 20 K CA -1.037 55.242 56.287 -0.015 0.000 0.851 20 K CB 2.372 34.859 32.500 -0.021 0.000 1.395 20 K HN 0.333 nan 8.250 nan 0.000 0.440 21 E N 0.971 121.165 120.200 -0.011 0.000 2.197 21 E HA 0.543 4.897 4.350 0.007 0.000 0.281 21 E C -1.004 175.589 176.600 -0.011 0.000 0.995 21 E CA -0.441 55.954 56.400 -0.008 0.000 0.808 21 E CB 1.850 31.546 29.700 -0.007 0.000 1.093 21 E HN 0.660 nan 8.360 nan 0.000 0.394 22 A N 2.641 125.455 122.820 -0.010 0.000 2.539 22 A HA 0.555 4.879 4.320 0.007 0.000 0.296 22 A C -1.408 176.168 177.584 -0.013 0.000 1.073 22 A CA -0.734 51.295 52.037 -0.013 0.000 0.700 22 A CB 1.233 20.225 19.000 -0.014 0.000 1.296 22 A HN 0.429 nan 8.150 nan 0.000 0.405 23 L N 1.629 122.842 121.223 -0.016 0.000 2.275 23 L HA 0.531 4.876 4.340 0.007 0.000 0.288 23 L C -0.721 176.136 176.870 -0.021 0.000 1.046 23 L CA -0.219 54.610 54.840 -0.019 0.000 0.805 23 L CB 0.675 42.721 42.059 -0.021 0.000 1.193 23 L HN 0.579 nan 8.230 nan 0.000 0.426 24 L N 5.070 126.279 121.223 -0.023 0.000 2.342 24 L HA 0.279 4.623 4.340 0.007 0.000 0.285 24 L C -0.461 176.392 176.870 -0.029 0.000 1.095 24 L CA -0.071 54.754 54.840 -0.026 0.000 0.843 24 L CB 0.290 42.332 42.059 -0.029 0.000 1.201 24 L HN 0.580 nan 8.230 nan 0.000 0.445 25 D N 1.888 122.271 120.400 -0.028 0.000 2.446 25 D HA 0.104 4.749 4.640 0.007 0.000 0.251 25 D C 1.212 177.495 176.300 -0.028 0.000 1.137 25 D CA -0.408 53.574 54.000 -0.030 0.000 0.890 25 D CB 1.446 42.227 40.800 -0.031 0.000 1.071 25 D HN 0.566 nan 8.370 nan 0.000 0.528 26 T N -0.188 114.348 114.554 -0.029 0.000 3.007 26 T HA -0.013 4.341 4.350 0.007 0.000 0.270 26 T C 1.783 176.468 174.700 -0.024 0.000 1.107 26 T CA 0.835 62.921 62.100 -0.023 0.000 1.118 26 T CB -0.015 68.841 68.868 -0.020 0.000 0.889 26 T HN 0.301 nan 8.240 nan 0.000 0.506 27 G N 0.885 109.667 108.800 -0.030 0.000 2.650 27 G HA2 0.436 4.401 3.960 0.007 0.000 0.214 27 G HA3 0.436 4.401 3.960 0.007 0.000 0.214 27 G C 0.546 175.427 174.900 -0.032 0.000 1.136 27 G CA 0.087 45.168 45.100 -0.032 0.000 0.789 27 G HN 0.838 nan 8.290 nan 0.000 0.536 28 A N 0.546 123.348 122.820 -0.030 0.000 2.274 28 A HA 0.516 4.840 4.320 0.007 0.000 0.309 28 A C 0.695 178.266 177.584 -0.022 0.000 1.226 28 A CA -0.439 51.579 52.037 -0.031 0.000 0.853 28 A CB 0.742 19.723 19.000 -0.031 0.000 1.146 28 A HN 0.054 nan 8.150 nan 0.000 0.518 29 D N 0.904 121.291 120.400 -0.022 0.000 2.144 29 D HA -0.031 4.613 4.640 0.007 0.000 0.200 29 D C 0.001 176.297 176.300 -0.006 0.000 0.978 29 D CA 1.494 55.487 54.000 -0.011 0.000 0.833 29 D CB 0.238 41.033 40.800 -0.009 0.000 0.961 29 D HN 0.608 nan 8.370 nan 0.000 0.470 30 D N -0.649 119.746 120.400 -0.009 0.000 2.414 30 D HA 0.270 4.914 4.640 0.007 0.000 0.241 30 D C -0.375 175.922 176.300 -0.005 0.000 1.008 30 D CA -0.331 53.668 54.000 -0.002 0.000 1.001 30 D CB 1.608 42.409 40.800 0.002 0.000 1.277 30 D HN -0.275 nan 8.370 nan 0.000 0.538 31 T N 0.560 115.116 114.554 0.004 0.000 2.744 31 T HA 0.440 4.794 4.350 0.007 0.000 0.291 31 T C -0.216 174.485 174.700 0.002 0.000 0.957 31 T CA -0.466 61.634 62.100 0.001 0.000 1.002 31 T CB 0.804 69.676 68.868 0.006 0.000 0.919 31 T HN 0.025 nan 8.240 nan 0.000 0.468 32 V N 5.783 125.692 119.914 -0.008 0.000 2.443 32 V HA 0.457 4.581 4.120 0.007 0.000 0.293 32 V C -0.251 175.832 176.094 -0.017 0.000 1.021 32 V CA -0.850 61.444 62.300 -0.011 0.000 0.848 32 V CB 1.303 33.114 31.823 -0.020 0.000 0.998 32 V HN 0.736 nan 8.190 nan 0.000 0.424 33 L N 2.950 124.162 121.223 -0.018 0.000 2.352 33 L HA 0.599 4.943 4.340 0.007 0.000 0.269 33 L C 0.539 177.389 176.870 -0.032 0.000 1.034 33 L CA -0.838 53.985 54.840 -0.028 0.000 0.806 33 L CB 1.746 43.783 42.059 -0.037 0.000 1.244 33 L HN 0.580 nan 8.230 nan 0.000 0.447 34 E N 0.581 120.761 120.200 -0.034 0.000 2.422 34 E HA 0.019 4.374 4.350 0.007 0.000 0.260 34 E C -0.550 176.023 176.600 -0.044 0.000 1.108 34 E CA -0.148 56.230 56.400 -0.035 0.000 0.943 34 E CB 0.395 30.077 29.700 -0.031 0.000 0.961 34 E HN 0.416 nan 8.360 nan 0.000 0.443 35 E N 1.667 121.840 120.200 -0.046 0.000 2.529 35 E HA 0.024 4.379 4.350 0.007 0.000 0.259 35 E C -0.040 176.528 176.600 -0.054 0.000 0.966 35 E CA 0.683 57.049 56.400 -0.056 0.000 0.937 35 E CB 0.188 29.857 29.700 -0.052 0.000 0.923 35 E HN 0.309 nan 8.360 nan 0.000 0.468 36 M N 0.715 120.275 119.600 -0.065 0.000 2.895 36 M HA 0.405 4.889 4.480 0.007 0.000 0.271 36 M C -1.609 174.645 176.300 -0.076 0.000 1.174 36 M CA -1.149 54.111 55.300 -0.067 0.000 0.816 36 M CB 1.489 34.041 32.600 -0.081 0.000 1.647 36 M HN 0.001 nan 8.290 nan 0.000 0.506 37 N N 1.538 120.199 118.700 -0.064 0.000 2.479 37 N HA 0.757 5.501 4.740 0.007 0.000 0.285 37 N C -1.499 173.923 175.510 -0.146 0.000 1.075 37 N CA -0.139 52.880 53.050 -0.052 0.000 0.967 37 N CB 1.663 40.147 38.487 -0.005 0.000 1.137 37 N HN 0.589 nan 8.380 nan 0.000 0.472 38 L N 2.249 123.326 121.223 -0.243 0.000 2.409 38 L HA 0.519 4.864 4.340 0.007 0.000 0.262 38 L C -2.187 174.597 176.870 -0.143 0.000 0.992 38 L CA -1.818 52.785 54.840 -0.395 0.000 0.817 38 L CB 2.643 44.098 42.059 -1.007 0.000 1.350 38 L HN 0.310 nan 8.230 nan 0.000 0.411 39 P HA 0.428 nan 4.420 nan 0.000 0.274 39 P C -0.037 177.378 177.300 0.191 0.000 1.231 39 P CA 0.245 63.389 63.100 0.075 0.000 0.790 39 P CB 1.230 32.952 31.700 0.037 0.000 0.951 40 G N -0.850 108.081 108.800 0.220 0.000 2.631 40 G HA2 0.283 4.248 3.960 0.007 0.000 0.504 40 G HA3 0.283 4.248 3.960 0.007 0.000 0.504 40 G C -0.433 174.627 174.900 0.265 0.000 1.306 40 G CA -0.306 44.923 45.100 0.216 0.000 0.897 40 G HN 0.678 nan 8.290 nan 0.000 0.520 41 K N -0.141 120.338 120.400 0.133 0.000 2.295 41 K HA 0.645 4.969 4.320 0.007 0.000 0.270 41 K C 0.488 177.075 176.600 -0.021 0.000 1.011 41 K CA 0.792 57.075 56.287 -0.007 0.000 0.953 41 K CB 0.470 32.932 32.500 -0.063 0.000 0.956 41 K HN 1.834 nan 8.250 nan 0.000 0.477 42 W N -1.769 119.364 121.300 -0.279 0.000 2.962 42 W HA 0.754 5.418 4.660 0.008 0.000 0.341 42 W C -0.431 175.934 176.519 -0.257 0.000 1.155 42 W CA -0.818 56.235 57.345 -0.486 0.000 1.165 42 W CB 0.592 29.431 29.460 -1.035 0.000 1.435 42 W HN 0.801 nan 8.180 nan 0.000 0.546 43 K N 1.907 122.376 120.400 0.115 0.000 2.270 43 K HA 0.652 4.976 4.320 0.007 0.000 0.255 43 K C -3.047 173.722 176.600 0.282 0.000 0.936 43 K CA -1.737 54.587 56.287 0.062 0.000 0.809 43 K CB 0.954 33.464 32.500 0.017 0.000 1.131 43 K HN 0.294 nan 8.250 nan 0.000 0.427 44 P HA 0.416 nan 4.420 nan 0.000 0.271 44 P C -0.379 177.006 177.300 0.142 0.000 1.216 44 P CA -0.064 63.205 63.100 0.281 0.000 0.771 44 P CB 1.050 32.881 31.700 0.219 0.000 0.864 45 K N 1.883 122.354 120.400 0.118 0.000 2.522 45 K HA 0.819 5.143 4.320 0.007 0.000 0.275 45 K C -1.019 175.634 176.600 0.090 0.000 1.006 45 K CA -0.685 55.654 56.287 0.087 0.000 0.890 45 K CB 1.378 33.925 32.500 0.078 0.000 1.475 45 K HN 0.473 nan 8.250 nan 0.000 0.441 46 M N 1.304 120.968 119.600 0.107 0.000 2.530 46 M HA 0.740 5.224 4.480 0.007 0.000 0.307 46 M C -0.588 175.839 176.300 0.212 0.000 1.161 46 M CA -1.074 54.323 55.300 0.162 0.000 0.903 46 M CB 1.790 34.496 32.600 0.176 0.000 1.711 46 M HN 0.783 nan 8.290 nan 0.000 0.451 47 I N -1.283 119.401 120.570 0.190 0.000 2.865 47 I HA 1.002 5.177 4.170 0.007 0.000 0.302 47 I C -0.549 175.403 176.117 -0.275 0.000 1.140 47 I CA -0.888 60.443 61.300 0.052 0.000 1.021 47 I CB 2.330 40.319 38.000 -0.018 0.000 1.233 47 I HN 0.671 nan 8.210 nan 0.000 0.427 48 G N 1.490 109.837 108.800 -0.754 0.000 2.452 48 G HA2 0.749 4.713 3.960 0.007 0.000 0.324 48 G HA3 0.749 4.713 3.960 0.007 0.000 0.324 48 G C -0.631 173.913 174.900 -0.594 0.000 1.214 48 G CA -0.477 43.790 45.100 -1.390 0.000 0.947 48 G HN 1.101 nan 8.290 nan 0.000 0.478 49 G N 0.021 108.567 108.800 -0.423 0.000 3.183 49 G HA2 0.406 4.370 3.960 0.007 0.000 0.247 49 G HA3 0.406 4.370 3.960 0.007 0.000 0.247 49 G C 0.765 175.567 174.900 -0.163 0.000 1.211 49 G CA -0.430 44.534 45.100 -0.227 0.000 0.835 49 G HN 0.639 nan 8.290 nan 0.000 0.604 50 I N 0.397 120.907 120.570 -0.101 0.000 2.493 50 I HA 0.045 4.220 4.170 0.007 0.000 0.254 50 I C 2.187 178.275 176.117 -0.048 0.000 1.160 50 I CA 1.663 62.924 61.300 -0.065 0.000 1.445 50 I CB 0.106 38.076 38.000 -0.049 0.000 1.086 50 I HN 0.471 nan 8.210 nan 0.000 0.433 51 G N -0.205 108.565 108.800 -0.051 0.000 2.986 51 G HA2 0.467 4.431 3.960 0.007 0.000 0.213 51 G HA3 0.467 4.431 3.960 0.007 0.000 0.213 51 G C 0.596 175.495 174.900 -0.002 0.000 1.156 51 G CA 0.504 45.590 45.100 -0.022 0.000 0.763 51 G HN 0.655 nan 8.290 nan 0.000 0.547 52 G N -0.908 107.876 108.800 -0.026 0.000 2.270 52 G HA2 0.172 4.136 3.960 0.007 0.000 0.268 52 G HA3 0.172 4.136 3.960 0.007 0.000 0.268 52 G C -1.203 173.674 174.900 -0.037 0.000 1.312 52 G CA -1.060 44.078 45.100 0.062 0.000 1.050 52 G HN 0.139 nan 8.290 nan 0.000 0.474 53 F N 0.836 120.786 119.950 -0.001 0.000 2.432 53 F HA 0.826 5.358 4.527 0.008 0.000 0.329 53 F C 1.081 176.880 175.800 -0.001 0.000 1.076 53 F CA -0.352 57.648 58.000 -0.000 0.000 1.018 53 F CB 1.706 40.708 39.000 0.002 0.000 1.201 53 F HN 0.634 nan 8.300 nan 0.000 0.489 54 I N -1.340 119.318 120.570 0.147 0.000 3.042 54 I HA 0.602 4.777 4.170 0.007 0.000 0.310 54 I C -1.376 174.799 176.117 0.096 0.000 1.117 54 I CA -1.294 60.059 61.300 0.089 0.000 1.003 54 I CB 2.339 40.354 38.000 0.026 0.000 1.228 54 I HN 0.370 nan 8.210 nan 0.000 0.443 55 K N 3.016 123.453 120.400 0.062 0.000 2.234 55 K HA 0.620 4.944 4.320 0.007 0.000 0.282 55 K C -0.558 176.049 176.600 0.012 0.000 1.039 55 K CA -0.623 55.694 56.287 0.050 0.000 0.928 55 K CB 1.844 34.370 32.500 0.044 0.000 1.039 55 K HN 0.569 nan 8.250 nan 0.000 0.470 56 V N -0.332 119.588 119.914 0.010 0.000 3.141 56 V HA 0.576 4.700 4.120 0.007 0.000 0.312 56 V C -0.760 175.289 176.094 -0.076 0.000 1.157 56 V CA -1.384 60.893 62.300 -0.039 0.000 1.041 56 V CB 1.882 33.700 31.823 -0.009 0.000 1.071 56 V HN 0.666 nan 8.190 nan 0.000 0.441 57 R N 1.446 121.826 120.500 -0.199 0.000 2.294 57 R HA 0.489 4.833 4.340 0.007 0.000 0.319 57 R C -0.624 175.615 176.300 -0.103 0.000 0.984 57 R CA -0.410 55.501 56.100 -0.315 0.000 0.861 57 R CB 1.654 31.358 30.300 -0.993 0.000 1.104 57 R HN 0.877 nan 8.270 nan 0.000 0.451 58 Q N 3.497 123.301 119.800 0.006 0.000 2.331 58 Q HA 0.196 4.540 4.340 0.007 0.000 0.257 58 Q C -1.417 174.573 176.000 -0.017 0.000 0.957 58 Q CA -0.464 55.364 55.803 0.042 0.000 0.923 58 Q CB 0.694 29.473 28.738 0.067 0.000 1.212 58 Q HN 0.517 nan 8.270 nan 0.000 0.443 59 Y N 2.367 122.733 120.300 0.109 0.000 2.341 59 Y HA 0.297 4.851 4.550 0.007 0.000 0.337 59 Y C -0.147 175.796 175.900 0.072 0.000 1.014 59 Y CA -0.725 57.442 58.100 0.111 0.000 1.111 59 Y CB 1.375 39.885 38.460 0.083 0.000 1.194 59 Y HN 0.576 nan 8.280 nan 0.000 0.462 60 D N 2.096 122.616 120.400 0.201 0.000 2.229 60 D HA 0.188 4.832 4.640 0.007 0.000 0.249 60 D C -0.244 176.125 176.300 0.114 0.000 1.027 60 D CA -0.438 53.637 54.000 0.126 0.000 0.923 60 D CB 1.420 42.270 40.800 0.084 0.000 1.174 60 D HN 0.447 nan 8.370 nan 0.000 0.443 61 Q N 0.112 119.960 119.800 0.080 0.000 2.452 61 Q HA -0.149 4.195 4.340 0.007 0.000 0.318 61 Q C -1.076 174.959 176.000 0.058 0.000 1.386 61 Q CA 0.452 56.291 55.803 0.060 0.000 0.872 61 Q CB -0.924 27.845 28.738 0.051 0.000 1.151 61 Q HN 0.352 nan 8.270 nan 0.000 0.417 62 I N 1.280 121.884 120.570 0.057 0.000 2.315 62 I HA 0.298 4.472 4.170 0.007 0.000 0.291 62 I C -1.919 174.208 176.117 0.017 0.000 1.006 62 I CA -2.427 58.892 61.300 0.032 0.000 1.265 62 I CB 0.988 38.999 38.000 0.019 0.000 1.387 62 I HN 0.009 nan 8.210 nan 0.000 0.475 63 P HA 0.168 nan 4.420 nan 0.000 0.271 63 P C -0.723 176.577 177.300 -0.000 0.000 1.226 63 P CA 0.003 63.107 63.100 0.007 0.000 0.765 63 P CB 0.714 32.418 31.700 0.006 0.000 0.835 64 V N 3.235 123.152 119.914 0.006 0.000 2.577 64 V HA 0.311 4.436 4.120 0.007 0.000 0.303 64 V C 0.008 176.111 176.094 0.015 0.000 1.042 64 V CA -0.656 61.646 62.300 0.003 0.000 0.872 64 V CB 1.917 33.741 31.823 0.002 0.000 0.998 64 V HN 0.469 nan 8.190 nan 0.000 0.423 65 E N 4.463 124.672 120.200 0.014 0.000 2.156 65 E HA 0.624 4.979 4.350 0.007 0.000 0.279 65 E C -1.379 175.241 176.600 0.033 0.000 0.965 65 E CA -0.553 55.863 56.400 0.027 0.000 0.789 65 E CB 1.284 30.994 29.700 0.017 0.000 1.098 65 E HN 0.663 nan 8.360 nan 0.000 0.397 66 I N 4.652 125.256 120.570 0.058 0.000 2.448 66 I HA 0.160 4.335 4.170 0.007 0.000 0.281 66 I C -0.199 175.970 176.117 0.088 0.000 1.027 66 I CA -0.789 60.541 61.300 0.050 0.000 1.111 66 I CB 1.262 39.279 38.000 0.028 0.000 1.236 66 I HN 0.735 nan 8.210 nan 0.000 0.452 67 C N 5.132 124.474 119.300 0.071 0.000 4.114 67 C HA -0.167 4.297 4.460 0.007 0.000 0.300 67 C C 1.676 176.768 174.990 0.170 0.000 1.423 67 C CA 0.702 59.780 59.018 0.100 0.000 2.034 67 C CB -2.616 25.177 27.740 0.089 0.000 1.299 67 C HN 1.313 nan 8.230 nan 0.000 0.727 68 G N -1.398 107.463 108.800 0.101 0.000 2.199 68 G HA2 -0.244 3.720 3.960 0.007 0.000 0.254 68 G HA3 -0.244 3.720 3.960 0.007 0.000 0.254 68 G C -0.063 174.826 174.900 -0.019 0.000 0.982 68 G CA 0.559 45.679 45.100 0.034 0.000 0.632 68 G HN 0.857 nan 8.290 nan 0.000 0.529 69 H N 0.917 119.988 119.070 0.000 0.000 2.467 69 H HA 0.382 4.943 4.556 0.008 0.000 0.331 69 H C 0.012 175.340 175.328 0.000 0.000 1.120 69 H CA -0.321 55.727 56.048 0.001 0.000 1.270 69 H CB 1.098 30.861 29.762 0.002 0.000 1.466 69 H HN 0.028 nan 8.280 nan 0.000 0.504 70 K N 1.696 122.148 120.400 0.087 0.000 2.172 70 K HA 0.590 4.914 4.320 0.007 0.000 0.276 70 K C -0.379 176.255 176.600 0.055 0.000 1.013 70 K CA -0.576 55.742 56.287 0.050 0.000 0.913 70 K CB 1.977 34.489 32.500 0.021 0.000 1.055 70 K HN 0.670 nan 8.250 nan 0.000 0.461 71 A N 3.166 126.009 122.820 0.040 0.000 2.498 71 A HA 0.802 5.126 4.320 0.007 0.000 0.298 71 A C -0.967 176.632 177.584 0.024 0.000 1.075 71 A CA -0.811 51.245 52.037 0.032 0.000 0.714 71 A CB 1.082 20.099 19.000 0.029 0.000 1.299 71 A HN 0.647 nan 8.150 nan 0.000 0.407 72 I N 1.423 122.007 120.570 0.024 0.000 2.497 72 I HA 0.630 4.804 4.170 0.007 0.000 0.284 72 I C 0.380 176.514 176.117 0.028 0.000 1.060 72 I CA -0.135 61.179 61.300 0.024 0.000 1.071 72 I CB 2.021 40.035 38.000 0.023 0.000 1.216 72 I HN 0.956 nan 8.210 nan 0.000 0.442 73 G N 3.123 111.942 108.800 0.032 0.000 2.561 73 G HA2 0.387 4.351 3.960 0.007 0.000 0.310 73 G HA3 0.387 4.351 3.960 0.007 0.000 0.310 73 G C -1.204 173.726 174.900 0.050 0.000 1.292 73 G CA -0.455 44.667 45.100 0.037 0.000 0.811 73 G HN 0.262 nan 8.290 nan 0.000 0.482 74 T N 0.481 115.067 114.554 0.053 0.000 2.870 74 T HA 0.475 4.829 4.350 0.007 0.000 0.300 74 T C -0.163 174.578 174.700 0.069 0.000 0.989 74 T CA 0.134 62.276 62.100 0.071 0.000 1.139 74 T CB 1.126 70.031 68.868 0.061 0.000 0.920 74 T HN 0.485 nan 8.240 nan 0.000 0.537 75 V N 5.362 125.337 119.914 0.103 0.000 2.487 75 V HA 0.443 4.567 4.120 0.007 0.000 0.298 75 V C -0.151 176.026 176.094 0.138 0.000 1.028 75 V CA -0.890 61.462 62.300 0.087 0.000 0.860 75 V CB 1.617 33.469 31.823 0.050 0.000 0.991 75 V HN 0.714 nan 8.190 nan 0.000 0.427 76 L N 4.937 126.211 121.223 0.085 0.000 2.322 76 L HA 0.728 5.072 4.340 0.007 0.000 0.279 76 L C -0.680 176.221 176.870 0.052 0.000 1.036 76 L CA -0.832 54.054 54.840 0.077 0.000 0.807 76 L CB 1.882 43.964 42.059 0.038 0.000 1.226 76 L HN 0.323 nan 8.230 nan 0.000 0.433 77 V N 1.654 121.592 119.914 0.041 0.000 2.531 77 V HA 0.919 5.044 4.120 0.007 0.000 0.301 77 V C 0.241 176.298 176.094 -0.063 0.000 1.034 77 V CA -0.261 62.035 62.300 -0.007 0.000 0.865 77 V CB 1.483 33.322 31.823 0.026 0.000 0.995 77 V HN 0.996 nan 8.190 nan 0.000 0.424 78 G N 5.132 113.899 108.800 -0.055 0.000 2.495 78 G HA2 0.587 4.552 3.960 0.007 0.000 0.294 78 G HA3 0.587 4.552 3.960 0.007 0.000 0.294 78 G C -3.442 171.433 174.900 -0.042 0.000 1.397 78 G CA -0.886 44.179 45.100 -0.057 0.000 0.790 78 G HN 0.426 nan 8.290 nan 0.000 0.486 79 P HA 0.245 nan 4.420 nan 0.000 0.271 79 P C -0.904 176.382 177.300 -0.024 0.000 1.233 79 P CA 0.125 63.209 63.100 -0.026 0.000 0.764 79 P CB 0.946 32.636 31.700 -0.018 0.000 0.825 80 N N 4.524 123.210 118.700 -0.024 0.000 2.521 80 N HA 0.176 4.920 4.740 0.007 0.000 0.269 80 N C -2.456 173.041 175.510 -0.022 0.000 1.079 80 N CA -1.751 51.284 53.050 -0.025 0.000 0.980 80 N CB 1.660 40.131 38.487 -0.028 0.000 1.667 80 N HN 0.044 nan 8.380 nan 0.000 0.498 81 P HA 0.032 nan 4.420 nan 0.000 0.231 81 P C 0.288 177.578 177.300 -0.018 0.000 1.168 81 P CA 0.626 63.716 63.100 -0.018 0.000 0.779 81 P CB 0.453 32.143 31.700 -0.016 0.000 0.844 82 V N -3.788 116.114 119.914 -0.020 0.000 3.130 82 V HA 0.592 4.716 4.120 0.007 0.000 0.310 82 V C -0.830 175.251 176.094 -0.022 0.000 1.158 82 V CA -1.349 60.940 62.300 -0.020 0.000 1.029 82 V CB 1.869 33.681 31.823 -0.020 0.000 1.057 82 V HN -0.229 nan 8.190 nan 0.000 0.436 83 N N 2.291 120.978 118.700 -0.021 0.000 2.455 83 N HA 0.553 5.298 4.740 0.007 0.000 0.280 83 N C -0.979 174.518 175.510 -0.021 0.000 1.055 83 N CA -0.275 52.761 53.050 -0.022 0.000 0.961 83 N CB 1.586 40.060 38.487 -0.022 0.000 1.121 83 N HN 0.621 nan 8.380 nan 0.000 0.476 84 I N 3.355 123.912 120.570 -0.022 0.000 2.406 84 I HA 0.346 4.520 4.170 0.007 0.000 0.290 84 I C -0.122 175.985 176.117 -0.018 0.000 0.999 84 I CA -0.575 60.712 61.300 -0.022 0.000 1.124 84 I CB 1.618 39.602 38.000 -0.025 0.000 1.289 84 I HN 0.218 nan 8.210 nan 0.000 0.441 85 I N 5.633 126.193 120.570 -0.018 0.000 2.312 85 I HA 0.386 4.561 4.170 0.007 0.000 0.290 85 I C 0.846 176.953 176.117 -0.016 0.000 1.008 85 I CA -0.049 61.242 61.300 -0.014 0.000 1.226 85 I CB 0.852 38.843 38.000 -0.014 0.000 1.371 85 I HN 0.572 nan 8.210 nan 0.000 0.468 86 G N 5.662 114.455 108.800 -0.012 0.000 2.613 86 G HA2 0.404 4.368 3.960 0.007 0.000 0.303 86 G HA3 0.404 4.368 3.960 0.007 0.000 0.303 86 G C 0.845 175.740 174.900 -0.009 0.000 1.312 86 G CA -0.528 44.564 45.100 -0.013 0.000 1.036 86 G HN 0.562 nan 8.290 nan 0.000 0.513 87 R N 0.123 120.618 120.500 -0.009 0.000 2.152 87 R HA -0.132 4.212 4.340 0.007 0.000 0.232 87 R C 2.400 178.700 176.300 -0.001 0.000 1.117 87 R CA 1.427 57.524 56.100 -0.006 0.000 0.981 87 R CB -0.157 30.140 30.300 -0.005 0.000 0.870 87 R HN 0.697 nan 8.270 nan 0.000 0.451 88 N N 1.232 119.934 118.700 0.003 0.000 2.205 88 N HA -0.196 4.549 4.740 0.007 0.000 0.186 88 N C 1.519 177.034 175.510 0.009 0.000 1.015 88 N CA 1.489 54.544 53.050 0.008 0.000 0.862 88 N CB -0.250 38.245 38.487 0.014 0.000 0.986 88 N HN 0.305 nan 8.380 nan 0.000 0.429 89 L N -0.273 120.953 121.223 0.006 0.000 2.425 89 L HA 0.217 4.561 4.340 0.007 0.000 0.215 89 L C 2.445 179.315 176.870 -0.000 0.000 1.065 89 L CA 0.008 54.852 54.840 0.007 0.000 0.842 89 L CB -0.180 41.883 42.059 0.007 0.000 1.033 89 L HN -0.016 nan 8.230 nan 0.000 0.474 90 L N 0.336 121.554 121.223 -0.008 0.000 2.079 90 L HA -0.196 4.148 4.340 0.007 0.000 0.210 90 L C 2.833 179.694 176.870 -0.015 0.000 1.081 90 L CA 2.009 56.838 54.840 -0.018 0.000 0.752 90 L CB -1.007 41.040 42.059 -0.020 0.000 0.896 90 L HN 0.449 nan 8.230 nan 0.000 0.433 91 T N -3.372 111.179 114.554 -0.006 0.000 2.788 91 T HA -0.231 4.124 4.350 0.007 0.000 0.268 91 T C 1.749 176.452 174.700 0.004 0.000 1.044 91 T CA 1.017 63.116 62.100 -0.001 0.000 1.139 91 T CB -0.309 68.560 68.868 0.003 0.000 0.867 91 T HN 0.393 nan 8.240 nan 0.000 0.454 92 Q N 0.959 120.764 119.800 0.009 0.000 2.224 92 Q HA 0.084 4.429 4.340 0.007 0.000 0.203 92 Q C 2.330 178.348 176.000 0.030 0.000 0.970 92 Q CA 1.311 57.126 55.803 0.020 0.000 0.865 92 Q CB -0.428 28.324 28.738 0.023 0.000 0.922 92 Q HN 0.851 nan 8.270 nan 0.000 0.445 93 I N -4.078 116.502 120.570 0.017 0.000 3.875 93 I HA 0.365 4.540 4.170 0.007 0.000 0.329 93 I C 0.774 176.878 176.117 -0.022 0.000 1.295 93 I CA 0.460 61.771 61.300 0.017 0.000 1.129 93 I CB 0.021 38.001 38.000 -0.033 0.000 1.008 93 I HN 0.128 nan 8.210 nan 0.000 0.413 94 G N 1.512 110.306 108.800 -0.011 0.000 2.160 94 G HA2 -0.303 3.662 3.960 0.007 0.000 0.244 94 G HA3 -0.303 3.662 3.960 0.007 0.000 0.244 94 G C 0.203 175.080 174.900 -0.038 0.000 1.022 94 G CA 0.093 45.185 45.100 -0.013 0.000 0.741 94 G HN 0.592 nan 8.290 nan 0.000 0.508 95 C N 1.970 121.241 119.300 -0.048 0.000 2.585 95 C HA 0.790 5.255 4.460 0.007 0.000 0.406 95 C C 1.223 176.197 174.990 -0.028 0.000 1.312 95 C CA 0.773 59.760 59.018 -0.052 0.000 1.924 95 C CB -0.422 27.283 27.740 -0.057 0.000 2.578 95 C HN 1.049 nan 8.230 nan 0.000 0.580 96 T N 4.506 119.047 114.554 -0.022 0.000 2.916 96 T HA 0.638 4.992 4.350 0.007 0.000 0.292 96 T C -0.809 173.893 174.700 0.004 0.000 1.064 96 T CA -0.823 61.272 62.100 -0.008 0.000 1.011 96 T CB 1.010 69.873 68.868 -0.009 0.000 1.152 96 T HN 0.590 nan 8.240 nan 0.000 0.510 97 L N 1.885 123.123 121.223 0.025 0.000 2.307 97 L HA 0.563 4.908 4.340 0.007 0.000 0.282 97 L C 0.051 176.971 176.870 0.082 0.000 1.051 97 L CA -0.848 54.030 54.840 0.064 0.000 0.804 97 L CB 1.038 43.157 42.059 0.100 0.000 1.197 97 L HN 0.681 nan 8.230 nan 0.000 0.431 98 N N 3.605 122.374 118.700 0.114 0.000 2.310 98 N HA 0.625 5.369 4.740 0.007 0.000 0.292 98 N C -1.265 174.364 175.510 0.199 0.000 1.049 98 N CA -0.319 52.770 53.050 0.066 0.000 0.849 98 N CB 2.791 41.288 38.487 0.017 0.000 1.532 98 N HN 0.405 nan 8.380 nan 0.000 0.479 99 F N 0.000 119.938 119.950 -0.020 0.000 2.286 99 F HA 0.000 4.534 4.527 0.011 0.000 0.279 99 F CA 0.000 57.989 58.000 -0.018 0.000 1.383 99 F CB 0.000 38.983 39.000 -0.029 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574