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 3ggv_1_D DATA FIRST_RESID 1 DATA SEQUENCE PQITLWQRPL VTIKIGGQLK EALLDTGADD TVLEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QILIEICGHK AIGTVLVGPT 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 0.000 177.320 177.300 0.033 0.000 1.155 1 P CA 0.000 63.127 63.100 0.045 0.000 0.800 1 P CB 0.000 31.728 31.700 0.047 0.000 0.726 2 Q N 0.764 120.586 119.800 0.036 0.000 2.655 2 Q HA 0.444 4.784 4.340 -0.000 0.000 0.228 2 Q C -0.580 175.446 176.000 0.044 0.000 1.186 2 Q CA -0.372 55.454 55.803 0.038 0.000 1.004 2 Q CB -0.098 28.666 28.738 0.044 0.000 1.242 2 Q HN 0.320 nan 8.270 nan 0.000 0.558 3 I N 3.457 124.048 120.570 0.035 0.000 2.494 3 I HA -0.014 4.156 4.170 -0.000 0.000 0.289 3 I C 1.143 177.285 176.117 0.042 0.000 1.106 3 I CA 0.189 61.511 61.300 0.037 0.000 1.369 3 I CB 0.527 38.540 38.000 0.021 0.000 1.410 3 I HN 0.506 nan 8.210 nan 0.000 0.523 4 T N 4.083 118.680 114.554 0.072 0.000 2.810 4 T HA 0.467 4.817 4.350 -0.000 0.000 0.277 4 T C 0.497 175.218 174.700 0.034 0.000 0.973 4 T CA -0.622 61.527 62.100 0.081 0.000 0.949 4 T CB 1.221 70.213 68.868 0.208 0.000 1.075 4 T HN 0.487 nan 8.240 nan 0.000 0.537 5 L N -0.791 120.381 121.223 -0.084 0.000 3.122 5 L HA 0.350 4.690 4.340 -0.000 0.000 0.274 5 L C 0.954 177.689 176.870 -0.225 0.000 1.222 5 L CA -0.548 54.194 54.840 -0.163 0.000 1.028 5 L CB -0.038 41.887 42.059 -0.223 0.000 1.386 5 L HN 0.734 nan 8.230 nan 0.000 0.578 6 W N 0.930 122.224 121.300 -0.010 0.000 2.465 6 W HA -0.017 4.643 4.660 0.000 0.000 0.268 6 W C 0.963 177.476 176.519 -0.010 0.000 1.242 6 W CA 0.234 57.572 57.345 -0.011 0.000 1.248 6 W CB 0.011 29.466 29.460 -0.008 0.000 1.118 6 W HN 0.207 nan 8.180 nan 0.000 0.587 7 Q N -1.170 118.730 119.800 0.166 0.000 2.528 7 Q HA 0.434 4.774 4.340 -0.000 0.000 0.289 7 Q C -0.499 175.525 176.000 0.040 0.000 1.091 7 Q CA -1.214 54.645 55.803 0.094 0.000 0.797 7 Q CB 1.280 30.075 28.738 0.095 0.000 1.466 7 Q HN -0.205 nan 8.270 nan 0.000 0.436 8 R N 2.258 122.773 120.500 0.025 0.000 2.484 8 R HA 0.096 4.436 4.340 -0.000 0.000 0.293 8 R C -1.916 174.390 176.300 0.009 0.000 1.023 8 R CA -1.012 55.092 56.100 0.007 0.000 1.037 8 R CB 0.136 30.438 30.300 0.004 0.000 0.951 8 R HN 0.329 nan 8.270 nan 0.000 0.418 9 P HA -0.047 nan 4.420 nan 0.000 0.238 9 P C -0.726 176.576 177.300 0.003 0.000 1.729 9 P CA 0.449 63.551 63.100 0.003 0.000 1.055 9 P CB 0.047 31.742 31.700 -0.008 0.000 1.980 10 L N 2.167 123.394 121.223 0.008 0.000 2.281 10 L HA 0.371 4.711 4.340 -0.000 0.000 0.285 10 L C 0.517 177.392 176.870 0.009 0.000 1.074 10 L CA -0.537 54.307 54.840 0.006 0.000 0.817 10 L CB 1.573 43.636 42.059 0.006 0.000 1.168 10 L HN 0.028 nan 8.230 nan 0.000 0.434 11 V N 2.797 122.715 119.914 0.007 0.000 2.769 11 V HA 0.497 4.617 4.120 -0.000 0.000 0.312 11 V C 0.203 176.303 176.094 0.010 0.000 1.061 11 V CA -0.408 61.899 62.300 0.011 0.000 0.931 11 V CB 2.752 34.582 31.823 0.011 0.000 1.010 11 V HN 0.865 nan 8.190 nan 0.000 0.433 12 T N 4.354 118.916 114.554 0.013 0.000 2.913 12 T HA 0.739 5.089 4.350 -0.000 0.000 0.287 12 T C -0.343 174.365 174.700 0.013 0.000 1.008 12 T CA -0.264 61.842 62.100 0.010 0.000 1.067 12 T CB 1.068 69.942 68.868 0.009 0.000 0.996 12 T HN 0.820 nan 8.240 nan 0.000 0.513 13 I N -1.588 118.986 120.570 0.008 0.000 3.343 13 I HA 0.792 4.962 4.170 -0.000 0.000 0.315 13 I C -0.997 175.122 176.117 0.004 0.000 1.153 13 I CA -1.587 59.718 61.300 0.009 0.000 0.952 13 I CB 2.427 40.430 38.000 0.005 0.000 1.287 13 I HN 0.707 nan 8.210 nan 0.000 0.472 14 K N 2.261 122.663 120.400 0.004 0.000 2.601 14 K HA 0.739 5.059 4.320 -0.000 0.000 0.249 14 K C -2.048 174.549 176.600 -0.006 0.000 0.966 14 K CA -0.407 55.879 56.287 -0.002 0.000 0.827 14 K CB 1.698 34.200 32.500 0.002 0.000 1.178 14 K HN 0.709 nan 8.250 nan 0.000 0.437 15 I N 1.918 122.478 120.570 -0.016 0.000 2.619 15 I HA 0.353 4.523 4.170 -0.000 0.000 0.292 15 I C 0.846 176.945 176.117 -0.031 0.000 1.100 15 I CA -0.858 60.427 61.300 -0.025 0.000 1.043 15 I CB 2.236 40.212 38.000 -0.039 0.000 1.239 15 I HN 0.791 nan 8.210 nan 0.000 0.420 16 G N 3.727 112.509 108.800 -0.031 0.000 2.402 16 G HA2 -0.057 3.903 3.960 -0.000 0.000 0.300 16 G HA3 -0.057 3.903 3.960 -0.000 0.000 0.300 16 G C 1.036 175.923 174.900 -0.021 0.000 0.987 16 G CA 0.890 45.973 45.100 -0.030 0.000 0.881 16 G HN 1.888 nan 8.290 nan 0.000 0.512 17 G N -2.003 106.789 108.800 -0.015 0.000 2.179 17 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.257 17 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.257 17 G C 0.143 175.035 174.900 -0.012 0.000 1.010 17 G CA 1.014 46.108 45.100 -0.011 0.000 0.736 17 G HN 1.162 nan 8.290 nan 0.000 0.513 18 Q N -0.782 119.008 119.800 -0.016 0.000 2.312 18 Q HA 0.616 4.956 4.340 -0.000 0.000 0.263 18 Q C 0.288 176.280 176.000 -0.013 0.000 0.995 18 Q CA -0.930 54.864 55.803 -0.016 0.000 0.853 18 Q CB 2.003 30.727 28.738 -0.023 0.000 1.300 18 Q HN 0.258 nan 8.270 nan 0.000 0.448 19 L N 3.029 124.246 121.223 -0.010 0.000 2.361 19 L HA 0.294 4.634 4.340 -0.000 0.000 0.278 19 L C -0.057 176.808 176.870 -0.009 0.000 1.113 19 L CA 0.512 55.348 54.840 -0.007 0.000 0.849 19 L CB 0.155 42.211 42.059 -0.004 0.000 1.155 19 L HN 0.498 nan 8.230 nan 0.000 0.452 20 K N 2.944 123.339 120.400 -0.008 0.000 2.480 20 K HA 0.456 4.776 4.320 -0.000 0.000 0.258 20 K C -1.081 175.516 176.600 -0.005 0.000 0.990 20 K CA -0.838 55.443 56.287 -0.010 0.000 0.857 20 K CB 2.857 35.347 32.500 -0.016 0.000 1.384 20 K HN 0.437 nan 8.250 nan 0.000 0.446 21 E N 0.932 121.129 120.200 -0.006 0.000 2.199 21 E HA 0.641 4.991 4.350 -0.000 0.000 0.269 21 E C -1.784 174.813 176.600 -0.005 0.000 0.899 21 E CA -0.687 55.711 56.400 -0.003 0.000 0.772 21 E CB 1.764 31.462 29.700 -0.002 0.000 1.155 21 E HN 0.661 nan 8.360 nan 0.000 0.408 22 A N 3.522 126.340 122.820 -0.004 0.000 2.566 22 A HA 0.588 4.908 4.320 -0.000 0.000 0.292 22 A C -1.900 175.681 177.584 -0.005 0.000 1.112 22 A CA -0.774 51.259 52.037 -0.006 0.000 0.707 22 A CB 1.505 20.502 19.000 -0.006 0.000 1.302 22 A HN 0.512 nan 8.150 nan 0.000 0.409 23 L N 1.243 122.461 121.223 -0.008 0.000 2.280 23 L HA 0.554 4.894 4.340 -0.000 0.000 0.287 23 L C -1.059 175.804 176.870 -0.011 0.000 1.023 23 L CA -0.669 54.166 54.840 -0.009 0.000 0.819 23 L CB 0.878 42.930 42.059 -0.012 0.000 1.212 23 L HN 0.538 nan 8.230 nan 0.000 0.420 24 L N 5.243 126.459 121.223 -0.012 0.000 2.638 24 L HA 0.165 4.505 4.340 -0.000 0.000 0.273 24 L C 0.025 176.885 176.870 -0.018 0.000 1.147 24 L CA 0.655 55.486 54.840 -0.015 0.000 0.941 24 L CB -0.531 41.519 42.059 -0.016 0.000 1.251 24 L HN 0.571 nan 8.230 nan 0.000 0.479 25 D N 1.498 121.888 120.400 -0.017 0.000 2.434 25 D HA 0.113 4.753 4.640 -0.000 0.000 0.275 25 D C 1.352 177.641 176.300 -0.018 0.000 1.172 25 D CA 0.004 53.992 54.000 -0.020 0.000 0.916 25 D CB 0.895 41.683 40.800 -0.019 0.000 1.041 25 D HN 0.635 nan 8.370 nan 0.000 0.501 26 T N -0.726 113.817 114.554 -0.019 0.000 2.849 26 T HA -0.087 4.263 4.350 -0.000 0.000 0.270 26 T C 1.755 176.446 174.700 -0.014 0.000 1.066 26 T CA 1.009 63.101 62.100 -0.014 0.000 1.130 26 T CB -0.073 68.788 68.868 -0.011 0.000 0.864 26 T HN 0.277 nan 8.240 nan 0.000 0.481 27 G N 0.669 109.457 108.800 -0.020 0.000 2.920 27 G HA2 0.500 4.460 3.960 -0.000 0.000 0.208 27 G HA3 0.500 4.460 3.960 -0.000 0.000 0.208 27 G C 0.382 175.269 174.900 -0.020 0.000 1.159 27 G CA 0.033 45.120 45.100 -0.022 0.000 0.784 27 G HN 0.858 nan 8.290 nan 0.000 0.535 28 A N 0.233 123.043 122.820 -0.017 0.000 2.288 28 A HA 0.549 4.869 4.320 -0.000 0.000 0.320 28 A C 0.662 178.241 177.584 -0.007 0.000 1.217 28 A CA -0.475 51.554 52.037 -0.014 0.000 0.840 28 A CB 1.006 19.997 19.000 -0.015 0.000 1.179 28 A HN 0.023 nan 8.150 nan 0.000 0.504 29 D N 0.915 121.313 120.400 -0.003 0.000 2.092 29 D HA -0.078 4.562 4.640 -0.000 0.000 0.193 29 D C 0.063 176.367 176.300 0.007 0.000 0.994 29 D CA 1.702 55.704 54.000 0.003 0.000 0.828 29 D CB 0.139 40.944 40.800 0.008 0.000 0.963 29 D HN 0.646 nan 8.370 nan 0.000 0.450 30 D N -0.674 119.731 120.400 0.009 0.000 2.326 30 D HA 0.249 4.889 4.640 -0.000 0.000 0.251 30 D C -0.285 176.021 176.300 0.011 0.000 1.023 30 D CA -0.207 53.801 54.000 0.015 0.000 0.966 30 D CB 1.094 41.907 40.800 0.022 0.000 1.156 30 D HN -0.236 nan 8.370 nan 0.000 0.494 31 T N 0.444 115.007 114.554 0.015 0.000 2.744 31 T HA 0.402 4.752 4.350 -0.000 0.000 0.291 31 T C -0.528 174.181 174.700 0.016 0.000 0.957 31 T CA -0.461 61.647 62.100 0.012 0.000 1.002 31 T CB 0.751 69.627 68.868 0.014 0.000 0.919 31 T HN 0.132 nan 8.240 nan 0.000 0.468 32 V N 6.974 126.892 119.914 0.007 0.000 2.482 32 V HA 0.570 4.690 4.120 -0.000 0.000 0.295 32 V C -0.944 175.147 176.094 -0.005 0.000 1.026 32 V CA -0.804 61.500 62.300 0.006 0.000 0.856 32 V CB 0.819 32.645 31.823 0.005 0.000 1.001 32 V HN 0.764 nan 8.190 nan 0.000 0.424 33 L N 4.882 126.099 121.223 -0.009 0.000 2.375 33 L HA 0.615 4.955 4.340 -0.000 0.000 0.268 33 L C 0.566 177.419 176.870 -0.028 0.000 1.058 33 L CA -0.765 54.061 54.840 -0.023 0.000 0.803 33 L CB 1.477 43.514 42.059 -0.038 0.000 1.212 33 L HN 0.613 nan 8.230 nan 0.000 0.451 34 E N 0.285 120.467 120.200 -0.031 0.000 2.409 34 E HA 0.005 4.355 4.350 -0.000 0.000 0.257 34 E C -0.469 176.105 176.600 -0.044 0.000 1.150 34 E CA -0.452 55.929 56.400 -0.032 0.000 0.942 34 E CB 0.455 30.138 29.700 -0.028 0.000 0.979 34 E HN 0.344 nan 8.360 nan 0.000 0.447 35 E N 2.376 122.550 120.200 -0.042 0.000 2.463 35 E HA -0.033 4.316 4.350 -0.000 0.000 0.248 35 E C -0.784 175.781 176.600 -0.057 0.000 1.106 35 E CA 0.507 56.875 56.400 -0.052 0.000 0.946 35 E CB -0.250 29.425 29.700 -0.042 0.000 0.971 35 E HN 0.402 nan 8.360 nan 0.000 0.478 36 M N 1.629 121.180 119.600 -0.082 0.000 2.719 36 M HA 0.581 5.061 4.480 -0.000 0.000 0.291 36 M C -0.789 175.442 176.300 -0.115 0.000 1.264 36 M CA -1.008 54.239 55.300 -0.088 0.000 0.811 36 M CB 1.896 34.437 32.600 -0.097 0.000 1.756 36 M HN 0.238 nan 8.290 nan 0.000 0.464 37 S N 1.280 116.922 115.700 -0.098 0.000 2.480 37 S HA 0.805 5.275 4.470 -0.000 0.000 0.286 37 S C -0.802 173.706 174.600 -0.154 0.000 1.180 37 S CA -0.709 57.432 58.200 -0.098 0.000 1.075 37 S CB 0.876 64.054 63.200 -0.037 0.000 0.996 37 S HN 0.711 nan 8.310 nan 0.000 0.487 38 L N 2.596 123.682 121.223 -0.228 0.000 2.393 38 L HA 0.619 4.959 4.340 -0.000 0.000 0.260 38 L C -2.071 174.749 176.870 -0.084 0.000 1.002 38 L CA -2.250 52.438 54.840 -0.255 0.000 0.818 38 L CB 2.326 44.056 42.059 -0.548 0.000 1.369 38 L HN 0.591 nan 8.230 nan 0.000 0.412 39 P HA 0.387 nan 4.420 nan 0.000 0.274 39 P C -0.134 177.290 177.300 0.207 0.000 1.260 39 P CA 0.157 63.311 63.100 0.090 0.000 0.793 39 P CB 0.724 32.458 31.700 0.056 0.000 1.048 40 G N 0.017 108.943 108.800 0.210 0.000 2.746 40 G HA2 -0.077 3.883 3.960 -0.000 0.000 0.685 40 G HA3 -0.077 3.883 3.960 -0.000 0.000 0.685 40 G C -0.340 174.736 174.900 0.293 0.000 1.350 40 G CA -0.261 44.978 45.100 0.231 0.000 0.837 40 G HN 0.992 nan 8.290 nan 0.000 0.564 41 R N -0.279 120.304 120.500 0.138 0.000 2.580 41 R HA 0.833 5.173 4.340 -0.000 0.000 0.267 41 R C 0.397 176.681 176.300 -0.026 0.000 1.125 41 R CA -0.211 55.872 56.100 -0.027 0.000 1.188 41 R CB 1.020 31.241 30.300 -0.131 0.000 1.155 41 R HN 1.423 nan 8.270 nan 0.000 0.586 42 W N -1.623 119.542 121.300 -0.225 0.000 3.146 42 W HA 0.467 5.127 4.660 -0.000 0.000 0.319 42 W C -1.783 174.591 176.519 -0.241 0.000 1.258 42 W CA -1.160 55.947 57.345 -0.397 0.000 1.189 42 W CB 0.918 29.821 29.460 -0.929 0.000 1.412 42 W HN 0.450 nan 8.180 nan 0.000 0.567 43 K N 2.131 122.638 120.400 0.179 0.000 2.206 43 K HA 0.474 4.794 4.320 -0.000 0.000 0.264 43 K C -2.456 174.301 176.600 0.263 0.000 0.967 43 K CA -1.616 54.756 56.287 0.142 0.000 0.844 43 K CB 2.284 34.815 32.500 0.052 0.000 1.099 43 K HN -0.046 nan 8.250 nan 0.000 0.441 44 P HA 0.236 nan 4.420 nan 0.000 0.282 44 P C -1.292 176.068 177.300 0.100 0.000 1.249 44 P CA -0.536 62.692 63.100 0.214 0.000 0.806 44 P CB 0.950 32.784 31.700 0.224 0.000 0.984 45 K N 1.769 122.209 120.400 0.068 0.000 2.536 45 K HA 0.563 4.883 4.320 -0.000 0.000 0.269 45 K C -1.159 175.472 176.600 0.052 0.000 0.965 45 K CA -0.777 55.541 56.287 0.051 0.000 0.860 45 K CB 1.391 33.922 32.500 0.051 0.000 1.423 45 K HN 0.317 nan 8.250 nan 0.000 0.438 46 M N 4.869 124.502 119.600 0.056 0.000 2.268 46 M HA 0.405 4.885 4.480 -0.000 0.000 0.344 46 M C -0.039 176.378 176.300 0.195 0.000 1.106 46 M CA -0.749 54.615 55.300 0.106 0.000 1.010 46 M CB 0.563 33.172 32.600 0.014 0.000 1.649 46 M HN 0.501 nan 8.290 nan 0.000 0.443 47 I N -0.894 119.816 120.570 0.233 0.000 2.525 47 I HA 0.700 4.870 4.170 -0.000 0.000 0.301 47 I C 1.018 177.247 176.117 0.186 0.000 0.992 47 I CA -0.847 60.568 61.300 0.192 0.000 1.162 47 I CB 1.422 39.468 38.000 0.077 0.000 1.332 47 I HN 0.747 nan 8.210 nan 0.000 0.458 48 G N 4.054 112.875 108.800 0.035 0.000 2.942 48 G HA2 0.284 4.244 3.960 -0.000 0.000 0.199 48 G HA3 0.284 4.244 3.960 -0.000 0.000 0.199 48 G C 0.710 175.249 174.900 -0.602 0.000 1.440 48 G CA 0.725 45.594 45.100 -0.385 0.000 0.815 48 G HN 1.606 nan 8.290 nan 0.000 0.675 49 G N -1.860 106.749 108.800 -0.318 0.000 2.712 49 G HA2 0.008 3.968 3.960 -0.000 0.000 0.686 49 G HA3 0.008 3.968 3.960 -0.000 0.000 0.686 49 G C 0.510 175.264 174.900 -0.244 0.000 1.321 49 G CA 0.084 45.035 45.100 -0.249 0.000 0.813 49 G HN 1.040 nan 8.290 nan 0.000 0.599 50 I N 1.095 121.573 120.570 -0.154 0.000 2.353 50 I HA 0.218 4.388 4.170 -0.000 0.000 0.248 50 I C 2.348 178.393 176.117 -0.120 0.000 1.119 50 I CA 2.474 63.703 61.300 -0.120 0.000 1.417 50 I CB -0.059 37.894 38.000 -0.079 0.000 1.078 50 I HN 0.943 nan 8.210 nan 0.000 0.421 51 G N -0.261 108.468 108.800 -0.118 0.000 3.702 51 G HA2 0.509 4.469 3.960 -0.000 0.000 0.288 51 G HA3 0.509 4.469 3.960 -0.000 0.000 0.288 51 G C 0.609 175.451 174.900 -0.097 0.000 1.193 51 G CA 0.144 45.193 45.100 -0.085 0.000 0.952 51 G HN 0.776 nan 8.290 nan 0.000 0.544 52 G N -0.290 108.398 108.800 -0.187 0.000 2.681 52 G HA2 -0.118 3.842 3.960 -0.000 0.000 0.220 52 G HA3 -0.118 3.842 3.960 -0.000 0.000 0.220 52 G C -0.364 174.360 174.900 -0.294 0.000 1.353 52 G CA -0.761 44.210 45.100 -0.214 0.000 0.872 52 G HN 0.310 nan 8.290 nan 0.000 0.557 53 F N 0.264 120.213 119.950 -0.002 0.000 2.411 53 F HA 0.806 5.333 4.527 -0.000 0.000 0.324 53 F C 1.133 176.931 175.800 -0.003 0.000 1.086 53 F CA 0.047 58.045 58.000 -0.002 0.000 1.028 53 F CB 1.525 40.525 39.000 0.000 0.000 1.284 53 F HN 0.657 nan 8.300 nan 0.000 0.501 54 I N -1.609 119.089 120.570 0.212 0.000 2.802 54 I HA 0.476 4.646 4.170 -0.000 0.000 0.298 54 I C -1.292 174.885 176.117 0.100 0.000 1.176 54 I CA -1.280 60.089 61.300 0.113 0.000 1.025 54 I CB 2.073 40.104 38.000 0.053 0.000 1.243 54 I HN 0.349 nan 8.210 nan 0.000 0.424 55 K N 3.733 124.168 120.400 0.059 0.000 2.379 55 K HA 0.512 4.832 4.320 -0.000 0.000 0.284 55 K C -0.416 176.189 176.600 0.008 0.000 1.044 55 K CA -0.270 56.038 56.287 0.034 0.000 0.974 55 K CB 1.164 33.676 32.500 0.020 0.000 0.962 55 K HN 0.567 nan 8.250 nan 0.000 0.474 56 V N 0.285 120.199 119.914 0.001 0.000 3.141 56 V HA 0.592 4.712 4.120 -0.000 0.000 0.312 56 V C -0.767 175.275 176.094 -0.086 0.000 1.157 56 V CA -1.353 60.927 62.300 -0.034 0.000 1.041 56 V CB 2.023 33.846 31.823 0.001 0.000 1.071 56 V HN 0.649 nan 8.190 nan 0.000 0.441 57 R N 1.219 121.628 120.500 -0.151 0.000 2.343 57 R HA 0.478 4.818 4.340 -0.000 0.000 0.320 57 R C -0.677 175.539 176.300 -0.140 0.000 0.956 57 R CA -0.377 55.533 56.100 -0.318 0.000 0.836 57 R CB 1.716 31.601 30.300 -0.692 0.000 1.151 57 R HN 0.907 nan 8.270 nan 0.000 0.450 58 Q N 3.762 123.497 119.800 -0.109 0.000 2.360 58 Q HA 0.202 4.542 4.340 -0.000 0.000 0.254 58 Q C -1.444 174.496 176.000 -0.100 0.000 0.975 58 Q CA -0.466 55.329 55.803 -0.015 0.000 0.912 58 Q CB 0.707 29.464 28.738 0.032 0.000 1.212 58 Q HN 0.541 nan 8.270 nan 0.000 0.452 59 Y N 2.752 123.101 120.300 0.083 0.000 2.331 59 Y HA 0.279 4.829 4.550 -0.000 0.000 0.338 59 Y C -0.384 175.558 175.900 0.070 0.000 0.976 59 Y CA -0.751 57.409 58.100 0.101 0.000 1.137 59 Y CB 1.427 39.928 38.460 0.068 0.000 1.172 59 Y HN 0.665 nan 8.280 nan 0.000 0.478 60 D N 1.656 122.165 120.400 0.182 0.000 2.388 60 D HA 0.228 4.868 4.640 -0.000 0.000 0.254 60 D C -0.462 175.911 176.300 0.122 0.000 1.111 60 D CA -0.166 53.907 54.000 0.123 0.000 0.993 60 D CB 0.486 41.334 40.800 0.079 0.000 1.118 60 D HN 0.327 nan 8.370 nan 0.000 0.502 61 Q N -0.074 119.776 119.800 0.084 0.000 2.463 61 Q HA -0.153 4.187 4.340 -0.000 0.000 0.299 61 Q C -1.020 175.022 176.000 0.069 0.000 1.353 61 Q CA 0.635 56.478 55.803 0.068 0.000 0.828 61 Q CB -1.211 27.565 28.738 0.063 0.000 1.157 61 Q HN 0.382 nan 8.270 nan 0.000 0.436 62 I N 1.267 121.877 120.570 0.066 0.000 2.328 62 I HA 0.149 4.319 4.170 -0.000 0.000 0.287 62 I C 0.674 176.810 176.117 0.031 0.000 1.012 62 I CA -1.127 60.202 61.300 0.047 0.000 1.195 62 I CB 1.027 39.052 38.000 0.043 0.000 1.350 62 I HN 0.185 nan 8.210 nan 0.000 0.464 63 L N 8.826 130.063 121.223 0.023 0.000 2.536 63 L HA 0.304 4.644 4.340 -0.000 0.000 0.282 63 L C -0.335 176.543 176.870 0.013 0.000 1.147 63 L CA 0.820 55.671 54.840 0.019 0.000 0.936 63 L CB -0.492 41.577 42.059 0.017 0.000 1.279 63 L HN 0.334 nan 8.230 nan 0.000 0.461 64 I N 4.204 124.783 120.570 0.015 0.000 2.359 64 I HA 0.311 4.481 4.170 -0.000 0.000 0.294 64 I C 0.141 176.270 176.117 0.021 0.000 0.987 64 I CA -0.519 60.788 61.300 0.012 0.000 1.225 64 I CB 1.625 39.630 38.000 0.009 0.000 1.366 64 I HN 0.579 nan 8.210 nan 0.000 0.466 65 E N 7.169 127.381 120.200 0.020 0.000 2.113 65 E HA 0.436 4.786 4.350 -0.000 0.000 0.273 65 E C -1.160 175.462 176.600 0.037 0.000 0.924 65 E CA -0.652 55.767 56.400 0.032 0.000 0.764 65 E CB 1.338 31.052 29.700 0.024 0.000 1.104 65 E HN 0.460 nan 8.360 nan 0.000 0.406 66 I N 4.628 125.232 120.570 0.057 0.000 2.330 66 I HA 0.111 4.281 4.170 -0.000 0.000 0.286 66 I C 0.254 176.426 176.117 0.091 0.000 1.025 66 I CA -0.380 60.951 61.300 0.052 0.000 1.197 66 I CB 1.187 39.203 38.000 0.027 0.000 1.358 66 I HN 0.777 nan 8.210 nan 0.000 0.467 67 C N 5.312 124.655 119.300 0.072 0.000 4.365 67 C HA -0.187 4.273 4.460 -0.000 0.000 0.299 67 C C 1.360 176.434 174.990 0.140 0.000 1.409 67 C CA 0.650 59.720 59.018 0.086 0.000 2.007 67 C CB -2.239 25.545 27.740 0.073 0.000 1.264 67 C HN 1.312 nan 8.230 nan 0.000 0.777 68 G N -0.532 108.328 108.800 0.100 0.000 3.178 68 G HA2 -0.097 3.863 3.960 -0.000 0.000 0.200 68 G HA3 -0.097 3.863 3.960 -0.000 0.000 0.200 68 G C -0.258 174.651 174.900 0.015 0.000 1.831 68 G CA 0.416 45.537 45.100 0.035 0.000 1.470 68 G HN 1.207 nan 8.290 nan 0.000 0.591 69 H N 2.414 121.486 119.070 0.004 0.000 2.871 69 H HA 0.602 5.158 4.556 -0.000 0.000 0.355 69 H C 0.860 176.191 175.328 0.004 0.000 1.092 69 H CA 0.676 56.726 56.048 0.004 0.000 1.420 69 H CB 0.551 30.316 29.762 0.005 0.000 1.400 69 H HN 0.498 nan 8.280 nan 0.000 0.604 70 K N 0.670 121.139 120.400 0.116 0.000 2.109 70 K HA 0.803 5.123 4.320 -0.000 0.000 0.243 70 K C -0.618 176.022 176.600 0.067 0.000 1.006 70 K CA -0.756 55.572 56.287 0.068 0.000 0.917 70 K CB 1.498 34.021 32.500 0.039 0.000 1.081 70 K HN 0.735 nan 8.250 nan 0.000 0.468 71 A N 0.965 123.812 122.820 0.044 0.000 2.583 71 A HA 0.547 4.867 4.320 -0.000 0.000 0.292 71 A C -1.763 175.838 177.584 0.029 0.000 1.045 71 A CA -0.791 51.267 52.037 0.036 0.000 0.672 71 A CB 0.621 19.640 19.000 0.031 0.000 1.283 71 A HN 0.555 nan 8.150 nan 0.000 0.419 72 I N 0.203 120.790 120.570 0.028 0.000 2.647 72 I HA 0.856 5.026 4.170 -0.000 0.000 0.295 72 I C 0.562 176.697 176.117 0.031 0.000 1.078 72 I CA 0.021 61.339 61.300 0.029 0.000 1.048 72 I CB 2.453 40.471 38.000 0.029 0.000 1.239 72 I HN 1.512 nan 8.210 nan 0.000 0.421 73 G N 1.973 110.796 108.800 0.038 0.000 2.324 73 G HA2 0.216 4.176 3.960 -0.000 0.000 0.293 73 G HA3 0.216 4.176 3.960 -0.000 0.000 0.293 73 G C -1.149 173.785 174.900 0.057 0.000 1.297 73 G CA -0.914 44.212 45.100 0.043 0.000 0.853 73 G HN 0.470 nan 8.290 nan 0.000 0.535 74 T N 0.197 114.786 114.554 0.058 0.000 2.866 74 T HA 0.394 4.744 4.350 -0.000 0.000 0.293 74 T C 0.064 174.809 174.700 0.075 0.000 1.005 74 T CA 0.412 62.556 62.100 0.073 0.000 1.162 74 T CB 0.726 69.629 68.868 0.058 0.000 0.968 74 T HN 0.814 nan 8.240 nan 0.000 0.530 75 V N 5.542 125.522 119.914 0.111 0.000 2.588 75 V HA 0.428 4.548 4.120 -0.000 0.000 0.304 75 V C -0.269 175.911 176.094 0.143 0.000 1.042 75 V CA -0.879 61.480 62.300 0.099 0.000 0.877 75 V CB 1.843 33.710 31.823 0.074 0.000 0.996 75 V HN 0.692 nan 8.190 nan 0.000 0.425 76 L N 5.546 126.823 121.223 0.090 0.000 2.296 76 L HA 0.670 5.010 4.340 -0.000 0.000 0.286 76 L C -0.705 176.201 176.870 0.059 0.000 1.023 76 L CA -0.791 54.099 54.840 0.083 0.000 0.812 76 L CB 1.737 43.824 42.059 0.047 0.000 1.223 76 L HN 0.311 nan 8.230 nan 0.000 0.421 77 V N 2.266 122.223 119.914 0.071 0.000 2.417 77 V HA 0.914 5.034 4.120 -0.000 0.000 0.291 77 V C 0.439 176.515 176.094 -0.031 0.000 1.024 77 V CA -0.260 62.046 62.300 0.010 0.000 0.861 77 V CB 1.345 33.166 31.823 -0.003 0.000 0.985 77 V HN 1.003 nan 8.190 nan 0.000 0.436 78 G N 4.700 113.480 108.800 -0.034 0.000 2.554 78 G HA2 0.561 4.521 3.960 -0.000 0.000 0.306 78 G HA3 0.561 4.521 3.960 -0.000 0.000 0.306 78 G C -3.144 171.740 174.900 -0.027 0.000 1.320 78 G CA -0.716 44.363 45.100 -0.035 0.000 0.800 78 G HN 0.407 nan 8.290 nan 0.000 0.481 79 P HA 0.203 nan 4.420 nan 0.000 0.226 79 P C 0.040 177.333 177.300 -0.011 0.000 1.783 79 P CA 0.269 63.361 63.100 -0.014 0.000 0.980 79 P CB 0.073 31.768 31.700 -0.008 0.000 1.967 80 T N 1.227 115.772 114.554 -0.015 0.000 2.928 80 T HA 0.393 4.743 4.350 -0.000 0.000 0.284 80 T C -1.361 173.330 174.700 -0.015 0.000 1.008 80 T CA -2.056 60.035 62.100 -0.015 0.000 1.057 80 T CB 0.769 69.627 68.868 -0.015 0.000 1.018 80 T HN -0.074 nan 8.240 nan 0.000 0.493 81 P HA 0.047 nan 4.420 nan 0.000 0.216 81 P C 0.097 177.389 177.300 -0.014 0.000 1.150 81 P CA 0.750 63.841 63.100 -0.014 0.000 0.837 81 P CB -0.073 31.618 31.700 -0.016 0.000 0.786 82 V N -5.260 114.645 119.914 -0.015 0.000 3.160 82 V HA 0.507 4.627 4.120 -0.000 0.000 0.310 82 V C -0.793 175.292 176.094 -0.015 0.000 1.181 82 V CA -1.379 60.912 62.300 -0.014 0.000 1.047 82 V CB 1.903 33.718 31.823 -0.013 0.000 1.068 82 V HN -0.209 nan 8.190 nan 0.000 0.441 83 N N 0.961 119.653 118.700 -0.014 0.000 2.529 83 N HA 0.619 5.359 4.740 -0.000 0.000 0.278 83 N C -1.080 174.423 175.510 -0.012 0.000 1.146 83 N CA 0.001 53.042 53.050 -0.014 0.000 0.980 83 N CB 2.034 40.512 38.487 -0.015 0.000 1.124 83 N HN 0.666 nan 8.380 nan 0.000 0.458 84 I N 2.306 122.870 120.570 -0.011 0.000 2.466 84 I HA 0.258 4.428 4.170 -0.000 0.000 0.289 84 I C -0.520 175.593 176.117 -0.008 0.000 1.026 84 I CA -0.622 60.672 61.300 -0.011 0.000 1.078 84 I CB 1.840 39.833 38.000 -0.012 0.000 1.249 84 I HN 0.231 nan 8.210 nan 0.000 0.429 85 I N 5.820 126.385 120.570 -0.008 0.000 2.306 85 I HA 0.370 4.540 4.170 -0.000 0.000 0.288 85 I C 0.886 176.998 176.117 -0.007 0.000 1.036 85 I CA -0.156 61.140 61.300 -0.006 0.000 1.221 85 I CB 0.280 38.275 38.000 -0.008 0.000 1.385 85 I HN 0.582 nan 8.210 nan 0.000 0.472 86 G N 5.562 114.360 108.800 -0.003 0.000 2.580 86 G HA2 0.324 4.284 3.960 -0.000 0.000 0.278 86 G HA3 0.324 4.284 3.960 -0.000 0.000 0.278 86 G C 0.892 175.791 174.900 -0.003 0.000 1.212 86 G CA -0.573 44.526 45.100 -0.003 0.000 0.939 86 G HN 0.610 nan 8.290 nan 0.000 0.513 87 R N 0.139 120.637 120.500 -0.002 0.000 2.200 87 R HA -0.136 4.204 4.340 -0.000 0.000 0.234 87 R C 2.124 178.425 176.300 0.001 0.000 1.127 87 R CA 1.328 57.426 56.100 -0.002 0.000 0.989 87 R CB -0.150 30.149 30.300 -0.001 0.000 0.869 87 R HN 0.674 nan 8.270 nan 0.000 0.459 88 N N 1.192 119.895 118.700 0.005 0.000 2.289 88 N HA -0.169 4.571 4.740 -0.000 0.000 0.184 88 N C 1.383 176.898 175.510 0.009 0.000 1.016 88 N CA 1.352 54.408 53.050 0.009 0.000 0.872 88 N CB -0.193 38.304 38.487 0.015 0.000 0.973 88 N HN 0.315 nan 8.380 nan 0.000 0.433 89 L N -0.684 120.542 121.223 0.005 0.000 2.672 89 L HA 0.292 4.632 4.340 -0.000 0.000 0.236 89 L C 2.114 178.979 176.870 -0.009 0.000 1.092 89 L CA -0.074 54.768 54.840 0.003 0.000 0.887 89 L CB 0.113 42.176 42.059 0.006 0.000 1.168 89 L HN 0.001 nan 8.230 nan 0.000 0.502 90 L N -0.032 121.184 121.223 -0.013 0.000 2.072 90 L HA -0.137 4.203 4.340 -0.000 0.000 0.205 90 L C 2.798 179.651 176.870 -0.029 0.000 1.079 90 L CA 1.813 56.637 54.840 -0.025 0.000 0.752 90 L CB -0.706 41.340 42.059 -0.021 0.000 0.906 90 L HN 0.418 nan 8.230 nan 0.000 0.436 91 T N -2.797 111.747 114.554 -0.016 0.000 2.665 91 T HA -0.284 4.066 4.350 -0.000 0.000 0.268 91 T C 1.785 176.477 174.700 -0.014 0.000 1.035 91 T CA 1.192 63.284 62.100 -0.013 0.000 1.151 91 T CB -0.479 68.387 68.868 -0.004 0.000 0.862 91 T HN 0.314 nan 8.240 nan 0.000 0.438 92 Q N 1.472 121.268 119.800 -0.008 0.000 2.112 92 Q HA -0.107 4.233 4.340 -0.000 0.000 0.206 92 Q C 2.568 178.566 176.000 -0.004 0.000 0.987 92 Q CA 1.873 57.677 55.803 0.001 0.000 0.858 92 Q CB -0.628 28.116 28.738 0.010 0.000 0.905 92 Q HN 0.895 nan 8.270 nan 0.000 0.420 93 I N -3.393 117.153 120.570 -0.041 0.000 3.564 93 I HA 0.270 4.440 4.170 -0.000 0.000 0.294 93 I C 0.985 177.017 176.117 -0.143 0.000 1.289 93 I CA 0.630 61.860 61.300 -0.116 0.000 1.325 93 I CB -0.386 37.475 38.000 -0.233 0.000 1.039 93 I HN 0.166 nan 8.210 nan 0.000 0.474 94 G N 1.237 109.996 108.800 -0.068 0.000 2.176 94 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.252 94 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.252 94 G C 0.294 175.156 174.900 -0.064 0.000 1.024 94 G CA 0.108 45.179 45.100 -0.048 0.000 0.755 94 G HN 0.586 nan 8.290 nan 0.000 0.507 95 C N 0.568 119.821 119.300 -0.078 0.000 2.653 95 C HA 0.749 5.208 4.460 -0.000 0.000 0.421 95 C C 1.047 176.017 174.990 -0.034 0.000 1.334 95 C CA 1.129 60.108 59.018 -0.066 0.000 1.885 95 C CB 0.520 28.219 27.740 -0.068 0.000 2.645 95 C HN 0.792 nan 8.230 nan 0.000 0.601 96 T N 5.046 119.586 114.554 -0.023 0.000 2.894 96 T HA 0.520 4.870 4.350 -0.000 0.000 0.309 96 T C -1.457 173.248 174.700 0.010 0.000 1.208 96 T CA -0.599 61.496 62.100 -0.008 0.000 1.016 96 T CB 0.939 69.799 68.868 -0.013 0.000 1.192 96 T HN 0.499 nan 8.240 nan 0.000 0.491 97 L N 3.837 125.077 121.223 0.028 0.000 2.289 97 L HA 0.670 5.010 4.340 -0.000 0.000 0.285 97 L C -0.490 176.435 176.870 0.092 0.000 1.049 97 L CA -0.119 54.767 54.840 0.077 0.000 0.804 97 L CB 0.930 43.051 42.059 0.103 0.000 1.195 97 L HN 0.736 nan 8.230 nan 0.000 0.428 98 N N 4.045 122.838 118.700 0.155 0.000 2.425 98 N HA 0.731 5.471 4.740 -0.000 0.000 0.289 98 N C -1.282 174.363 175.510 0.225 0.000 1.074 98 N CA -0.335 52.764 53.050 0.082 0.000 0.905 98 N CB 1.693 40.199 38.487 0.032 0.000 1.586 98 N HN 0.393 nan 8.380 nan 0.000 0.490 99 F N 0.000 119.942 119.950 -0.013 0.000 2.286 99 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 99 F CA 0.000 57.993 58.000 -0.011 0.000 1.383 99 F CB 0.000 38.987 39.000 -0.021 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574