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 1d4l_1_B DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTIRIGGQLK EALLDTGADD TVIEEMNLPG KWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QIPVEIXGHK AIGTVLVGPT PVNIIGRNLL TQIGXTLNF 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 0.000 177.307 177.300 0.011 0.000 1.155 1 P CA 0.000 63.115 63.100 0.026 0.000 0.800 1 P CB 0.000 31.719 31.700 0.031 0.000 0.726 2 Q N 0.892 120.702 119.800 0.017 0.000 2.333 2 Q HA 0.647 4.986 4.340 -0.002 0.000 0.265 2 Q C -1.093 174.918 176.000 0.018 0.000 0.989 2 Q CA -0.649 55.162 55.803 0.014 0.000 0.842 2 Q CB 0.989 29.738 28.738 0.020 0.000 1.262 2 Q HN 0.387 nan 8.270 nan 0.000 0.451 3 I N 4.047 124.621 120.570 0.006 0.000 2.339 3 I HA 0.281 4.450 4.170 -0.002 0.000 0.290 3 I C 0.523 176.635 176.117 -0.007 0.000 0.994 3 I CA -0.765 60.541 61.300 0.009 0.000 1.191 3 I CB 1.714 39.714 38.000 -0.000 0.000 1.343 3 I HN 0.697 nan 8.210 nan 0.000 0.458 4 T N 3.593 118.153 114.554 0.011 0.000 2.816 4 T HA 0.486 4.835 4.350 -0.002 0.000 0.282 4 T C 0.418 175.057 174.700 -0.103 0.000 0.993 4 T CA -0.640 61.425 62.100 -0.058 0.000 0.994 4 T CB 1.362 70.251 68.868 0.034 0.000 1.025 4 T HN 0.483 nan 8.240 nan 0.000 0.529 5 L N -0.054 121.001 121.223 -0.281 0.000 2.965 5 L HA 0.332 4.671 4.340 -0.002 0.000 0.254 5 L C 1.107 177.873 176.870 -0.173 0.000 1.220 5 L CA -0.594 54.120 54.840 -0.209 0.000 1.023 5 L CB -0.324 41.605 42.059 -0.216 0.000 1.355 5 L HN 0.768 nan 8.230 nan 0.000 0.545 6 W N 1.096 122.389 121.300 -0.012 0.000 2.374 6 W HA -0.078 4.579 4.660 -0.004 0.000 0.288 6 W C 1.009 177.521 176.519 -0.012 0.000 1.218 6 W CA 0.322 57.660 57.345 -0.012 0.000 1.245 6 W CB 0.119 29.574 29.460 -0.008 0.000 1.126 6 W HN 0.013 nan 8.180 nan 0.000 0.545 7 K N -0.621 119.904 120.400 0.209 0.000 2.400 7 K HA 0.381 4.700 4.320 -0.002 0.000 0.246 7 K C -0.298 176.337 176.600 0.057 0.000 0.995 7 K CA -1.049 55.307 56.287 0.115 0.000 0.840 7 K CB 1.399 33.963 32.500 0.106 0.000 1.293 7 K HN -0.326 nan 8.250 nan 0.000 0.445 8 R N 2.288 122.809 120.500 0.035 0.000 2.538 8 R HA 0.020 4.359 4.340 -0.002 0.000 0.282 8 R C -1.930 174.378 176.300 0.013 0.000 1.009 8 R CA -0.934 55.175 56.100 0.014 0.000 1.063 8 R CB -0.087 30.218 30.300 0.009 0.000 0.945 8 R HN 0.340 nan 8.270 nan 0.000 0.414 9 P HA 0.037 nan 4.420 nan 0.000 0.249 9 P C -0.753 176.548 177.300 0.000 0.000 1.737 9 P CA 0.267 63.367 63.100 0.001 0.000 1.128 9 P CB 0.113 31.806 31.700 -0.013 0.000 1.942 10 L N 3.232 124.459 121.223 0.007 0.000 2.312 10 L HA 0.517 4.856 4.340 -0.002 0.000 0.281 10 L C 0.881 177.755 176.870 0.007 0.000 1.070 10 L CA -0.767 54.076 54.840 0.005 0.000 0.805 10 L CB 1.662 43.725 42.059 0.007 0.000 1.174 10 L HN 0.130 nan 8.230 nan 0.000 0.434 11 V N -0.784 119.133 119.914 0.005 0.000 3.160 11 V HA 0.617 4.736 4.120 -0.002 0.000 0.310 11 V C -0.224 175.875 176.094 0.009 0.000 1.181 11 V CA -0.664 61.642 62.300 0.009 0.000 1.047 11 V CB 2.017 33.844 31.823 0.008 0.000 1.068 11 V HN 0.619 nan 8.190 nan 0.000 0.441 12 T N 3.683 118.245 114.554 0.013 0.000 2.806 12 T HA 0.711 5.060 4.350 -0.002 0.000 0.290 12 T C -0.031 174.678 174.700 0.015 0.000 0.966 12 T CA 0.096 62.203 62.100 0.012 0.000 1.060 12 T CB 0.480 69.355 68.868 0.013 0.000 0.927 12 T HN 0.934 nan 8.240 nan 0.000 0.485 13 I N 0.131 120.706 120.570 0.009 0.000 2.846 13 I HA 0.780 4.949 4.170 -0.002 0.000 0.307 13 I C -0.452 175.668 176.117 0.005 0.000 1.053 13 I CA -1.527 59.779 61.300 0.010 0.000 1.050 13 I CB 2.265 40.269 38.000 0.005 0.000 1.239 13 I HN 0.388 nan 8.210 nan 0.000 0.439 14 R N 4.319 124.823 120.500 0.006 0.000 2.439 14 R HA 0.762 5.101 4.340 -0.002 0.000 0.310 14 R C -1.845 174.452 176.300 -0.006 0.000 0.955 14 R CA -0.632 55.468 56.100 -0.000 0.000 0.853 14 R CB 1.764 32.065 30.300 0.003 0.000 1.171 14 R HN 0.916 nan 8.270 nan 0.000 0.449 15 I N 3.221 123.782 120.570 -0.015 0.000 2.610 15 I HA 0.368 4.537 4.170 -0.002 0.000 0.289 15 I C 0.255 176.350 176.117 -0.037 0.000 1.163 15 I CA 0.041 61.325 61.300 -0.026 0.000 1.044 15 I CB 1.967 39.948 38.000 -0.032 0.000 1.251 15 I HN 0.892 nan 8.210 nan 0.000 0.424 16 G N 4.738 113.513 108.800 -0.041 0.000 2.305 16 G HA2 -0.126 3.833 3.960 -0.002 0.000 0.287 16 G HA3 -0.126 3.833 3.960 -0.002 0.000 0.287 16 G C 1.040 175.921 174.900 -0.032 0.000 1.036 16 G CA 0.517 45.589 45.100 -0.047 0.000 0.887 16 G HN 2.103 nan 8.290 nan 0.000 0.505 17 G N -2.053 106.734 108.800 -0.022 0.000 2.189 17 G HA2 -0.284 3.675 3.960 -0.002 0.000 0.267 17 G HA3 -0.284 3.675 3.960 -0.002 0.000 0.267 17 G C 0.327 175.218 174.900 -0.015 0.000 0.975 17 G CA 1.349 46.439 45.100 -0.016 0.000 0.644 17 G HN 1.124 nan 8.290 nan 0.000 0.537 18 Q N -0.698 119.091 119.800 -0.019 0.000 2.248 18 Q HA 0.740 5.079 4.340 -0.002 0.000 0.263 18 Q C 0.057 176.049 176.000 -0.013 0.000 1.007 18 Q CA -0.819 54.974 55.803 -0.017 0.000 0.877 18 Q CB 1.681 30.406 28.738 -0.022 0.000 1.315 18 Q HN 0.303 nan 8.270 nan 0.000 0.454 19 L N 1.863 123.080 121.223 -0.010 0.000 2.295 19 L HA 0.562 4.901 4.340 -0.002 0.000 0.285 19 L C -0.405 176.461 176.870 -0.007 0.000 1.035 19 L CA -0.422 54.414 54.840 -0.006 0.000 0.806 19 L CB 1.042 43.099 42.059 -0.003 0.000 1.214 19 L HN 0.470 nan 8.230 nan 0.000 0.426 20 K N 1.091 121.487 120.400 -0.006 0.000 2.509 20 K HA 0.650 4.969 4.320 -0.002 0.000 0.266 20 K C -0.680 175.918 176.600 -0.003 0.000 0.987 20 K CA -0.727 55.556 56.287 -0.007 0.000 0.868 20 K CB 1.967 34.460 32.500 -0.011 0.000 1.421 20 K HN 0.561 nan 8.250 nan 0.000 0.444 21 E N 0.537 120.735 120.200 -0.003 0.000 2.175 21 E HA 0.689 5.038 4.350 -0.002 0.000 0.278 21 E C -1.140 175.459 176.600 -0.003 0.000 0.969 21 E CA -0.730 55.669 56.400 -0.001 0.000 0.796 21 E CB 1.667 31.367 29.700 0.000 0.000 1.104 21 E HN 0.645 nan 8.360 nan 0.000 0.395 22 A N 1.575 124.393 122.820 -0.002 0.000 2.498 22 A HA 0.742 5.061 4.320 -0.002 0.000 0.298 22 A C -1.184 176.398 177.584 -0.005 0.000 1.075 22 A CA -0.614 51.421 52.037 -0.004 0.000 0.714 22 A CB 1.539 20.537 19.000 -0.005 0.000 1.299 22 A HN 0.929 nan 8.150 nan 0.000 0.407 23 L N 1.469 122.687 121.223 -0.007 0.000 2.276 23 L HA 0.467 4.806 4.340 -0.002 0.000 0.286 23 L C -0.536 176.327 176.870 -0.012 0.000 1.061 23 L CA -0.230 54.605 54.840 -0.009 0.000 0.807 23 L CB 0.558 42.611 42.059 -0.011 0.000 1.177 23 L HN 0.585 nan 8.230 nan 0.000 0.429 24 L N 5.081 126.296 121.223 -0.014 0.000 2.342 24 L HA 0.233 4.572 4.340 -0.002 0.000 0.285 24 L C -0.404 176.454 176.870 -0.020 0.000 1.095 24 L CA -0.040 54.789 54.840 -0.018 0.000 0.843 24 L CB 0.290 42.336 42.059 -0.022 0.000 1.201 24 L HN 0.571 nan 8.230 nan 0.000 0.445 25 D N 1.885 122.273 120.400 -0.019 0.000 2.461 25 D HA 0.106 4.745 4.640 -0.002 0.000 0.240 25 D C 1.204 177.493 176.300 -0.019 0.000 1.094 25 D CA -0.358 53.630 54.000 -0.021 0.000 0.868 25 D CB 1.484 42.272 40.800 -0.020 0.000 1.062 25 D HN 0.559 nan 8.370 nan 0.000 0.530 26 T N -0.264 114.278 114.554 -0.020 0.000 3.072 26 T HA 0.024 4.373 4.350 -0.002 0.000 0.266 26 T C 1.631 176.321 174.700 -0.016 0.000 1.127 26 T CA 0.659 62.750 62.100 -0.016 0.000 1.107 26 T CB 0.120 68.980 68.868 -0.013 0.000 0.910 26 T HN 0.293 nan 8.240 nan 0.000 0.513 27 G N 0.518 109.305 108.800 -0.022 0.000 3.042 27 G HA2 0.513 4.472 3.960 -0.002 0.000 0.212 27 G HA3 0.513 4.472 3.960 -0.002 0.000 0.212 27 G C 0.449 175.335 174.900 -0.024 0.000 1.166 27 G CA 0.016 45.101 45.100 -0.024 0.000 0.767 27 G HN 0.793 nan 8.290 nan 0.000 0.546 28 A N 0.512 123.319 122.820 -0.021 0.000 2.260 28 A HA 0.522 4.841 4.320 -0.002 0.000 0.314 28 A C 0.705 178.283 177.584 -0.011 0.000 1.257 28 A CA -0.463 51.563 52.037 -0.020 0.000 0.871 28 A CB 0.784 19.773 19.000 -0.018 0.000 1.166 28 A HN 0.042 nan 8.150 nan 0.000 0.522 29 D N 0.975 121.370 120.400 -0.009 0.000 2.117 29 D HA -0.050 4.589 4.640 -0.002 0.000 0.198 29 D C 0.045 176.348 176.300 0.005 0.000 0.982 29 D CA 1.565 55.565 54.000 -0.000 0.000 0.828 29 D CB 0.297 41.099 40.800 0.004 0.000 0.967 29 D HN 0.609 nan 8.370 nan 0.000 0.464 30 D N -0.685 119.719 120.400 0.007 0.000 2.423 30 D HA 0.235 4.874 4.640 -0.002 0.000 0.235 30 D C -0.423 175.884 176.300 0.011 0.000 1.011 30 D CA -0.309 53.700 54.000 0.014 0.000 0.963 30 D CB 1.878 42.692 40.800 0.024 0.000 1.349 30 D HN -0.241 nan 8.370 nan 0.000 0.508 31 T N 0.596 115.160 114.554 0.017 0.000 2.832 31 T HA 0.374 4.723 4.350 -0.002 0.000 0.296 31 T C -0.055 174.656 174.700 0.018 0.000 0.968 31 T CA -0.352 61.757 62.100 0.014 0.000 1.107 31 T CB 0.732 69.610 68.868 0.017 0.000 0.916 31 T HN 0.014 nan 8.240 nan 0.000 0.517 32 V N 5.513 125.432 119.914 0.008 0.000 2.444 32 V HA 0.453 4.572 4.120 -0.002 0.000 0.294 32 V C -0.415 175.679 176.094 0.000 0.000 1.022 32 V CA -0.951 61.354 62.300 0.008 0.000 0.850 32 V CB 1.449 33.271 31.823 -0.001 0.000 0.992 32 V HN 0.708 nan 8.190 nan 0.000 0.426 33 I N 3.768 124.339 120.570 0.001 0.000 2.460 33 I HA 0.402 4.571 4.170 -0.002 0.000 0.298 33 I C 0.747 176.854 176.117 -0.016 0.000 0.989 33 I CA -0.641 60.653 61.300 -0.011 0.000 1.173 33 I CB 2.001 39.990 38.000 -0.019 0.000 1.338 33 I HN 0.864 nan 8.210 nan 0.000 0.456 34 E N 3.590 123.778 120.200 -0.020 0.000 2.422 34 E HA -0.032 4.317 4.350 -0.002 0.000 0.260 34 E C -0.330 176.252 176.600 -0.031 0.000 1.108 34 E CA -0.521 55.865 56.400 -0.023 0.000 0.943 34 E CB 0.593 30.280 29.700 -0.021 0.000 0.961 34 E HN 0.344 nan 8.360 nan 0.000 0.443 35 E N 1.847 122.028 120.200 -0.032 0.000 2.868 35 E HA -0.061 4.288 4.350 -0.002 0.000 0.246 35 E C -0.522 176.051 176.600 -0.045 0.000 0.962 35 E CA 0.873 57.248 56.400 -0.041 0.000 0.955 35 E CB -0.109 29.568 29.700 -0.038 0.000 0.903 35 E HN 0.528 nan 8.360 nan 0.000 0.524 36 M N 0.986 120.551 119.600 -0.060 0.000 2.413 36 M HA 0.422 4.901 4.480 -0.002 0.000 0.287 36 M C -0.471 175.778 176.300 -0.085 0.000 1.186 36 M CA -0.330 54.930 55.300 -0.067 0.000 0.927 36 M CB 1.317 33.874 32.600 -0.073 0.000 1.715 36 M HN 0.175 nan 8.290 nan 0.000 0.478 37 N N 3.846 122.508 118.700 -0.065 0.000 3.193 37 N HA 0.428 5.167 4.740 -0.002 0.000 0.312 37 N C -0.513 174.950 175.510 -0.078 0.000 1.261 37 N CA -0.109 52.910 53.050 -0.051 0.000 1.208 37 N CB -0.566 37.909 38.487 -0.020 0.000 1.471 37 N HN 0.618 nan 8.380 nan 0.000 0.548 38 L N 1.102 122.220 121.223 -0.174 0.000 2.410 38 L HA 0.296 4.635 4.340 -0.002 0.000 0.273 38 L C -1.404 175.383 176.870 -0.138 0.000 1.152 38 L CA -1.367 53.315 54.840 -0.264 0.000 0.855 38 L CB 1.016 42.697 42.059 -0.629 0.000 1.129 38 L HN 0.439 nan 8.230 nan 0.000 0.463 39 P HA 0.447 nan 4.420 nan 0.000 0.276 39 P C -0.178 177.212 177.300 0.151 0.000 1.252 39 P CA -0.013 63.128 63.100 0.068 0.000 0.802 39 P CB 1.449 33.173 31.700 0.040 0.000 1.035 40 G N -1.761 107.181 108.800 0.237 0.000 2.440 40 G HA2 0.383 4.342 3.960 -0.002 0.000 0.684 40 G HA3 0.383 4.342 3.960 -0.002 0.000 0.684 40 G C -0.807 174.317 174.900 0.374 0.000 1.309 40 G CA -0.292 44.983 45.100 0.292 0.000 0.931 40 G HN 0.646 nan 8.290 nan 0.000 0.612 41 K N -0.005 120.524 120.400 0.216 0.000 2.144 41 K HA 0.799 5.118 4.320 -0.002 0.000 0.270 41 K C 0.300 176.909 176.600 0.015 0.000 1.005 41 K CA 0.457 56.764 56.287 0.034 0.000 0.932 41 K CB 0.843 33.315 32.500 -0.047 0.000 1.021 41 K HN 1.864 nan 8.250 nan 0.000 0.462 42 W N -2.032 119.119 121.300 -0.248 0.000 3.062 42 W HA 0.751 5.412 4.660 0.000 0.000 0.336 42 W C -0.535 175.829 176.519 -0.258 0.000 1.224 42 W CA -0.785 56.273 57.345 -0.479 0.000 1.159 42 W CB 0.569 29.431 29.460 -0.996 0.000 1.454 42 W HN 0.839 nan 8.180 nan 0.000 0.569 43 K N 2.356 122.818 120.400 0.104 0.000 2.324 43 K HA 0.650 4.969 4.320 -0.002 0.000 0.253 43 K C -2.861 173.904 176.600 0.274 0.000 0.932 43 K CA -1.656 54.668 56.287 0.062 0.000 0.799 43 K CB 1.301 33.799 32.500 -0.002 0.000 1.154 43 K HN 0.355 nan 8.250 nan 0.000 0.425 44 P HA 0.326 nan 4.420 nan 0.000 0.271 44 P C -0.967 176.413 177.300 0.133 0.000 1.218 44 P CA -0.111 63.153 63.100 0.274 0.000 0.780 44 P CB 0.924 32.779 31.700 0.258 0.000 0.901 45 K N 1.720 122.182 120.400 0.104 0.000 2.575 45 K HA 0.534 4.853 4.320 -0.002 0.000 0.279 45 K C -1.260 175.393 176.600 0.087 0.000 0.969 45 K CA -0.744 55.592 56.287 0.082 0.000 0.868 45 K CB 1.828 34.373 32.500 0.075 0.000 1.457 45 K HN 0.411 nan 8.250 nan 0.000 0.426 46 M N 4.536 124.203 119.600 0.110 0.000 2.321 46 M HA 0.466 4.944 4.480 -0.002 0.000 0.315 46 M C -0.583 175.882 176.300 0.276 0.000 1.052 46 M CA -0.950 54.459 55.300 0.183 0.000 0.936 46 M CB 1.565 34.252 32.600 0.146 0.000 1.639 46 M HN 0.515 nan 8.290 nan 0.000 0.433 47 I N -0.433 120.282 120.570 0.241 0.000 2.569 47 I HA 0.978 5.147 4.170 -0.002 0.000 0.296 47 I C -0.267 175.734 176.117 -0.193 0.000 1.028 47 I CA -0.741 60.617 61.300 0.096 0.000 1.082 47 I CB 2.077 40.084 38.000 0.011 0.000 1.264 47 I HN 0.664 nan 8.210 nan 0.000 0.429 48 G N 2.724 111.091 108.800 -0.722 0.000 2.420 48 G HA2 0.759 4.718 3.960 -0.002 0.000 0.331 48 G HA3 0.759 4.718 3.960 -0.002 0.000 0.331 48 G C -0.606 173.913 174.900 -0.635 0.000 1.168 48 G CA -0.593 43.646 45.100 -1.435 0.000 0.936 48 G HN 1.072 nan 8.290 nan 0.000 0.479 49 G N -0.298 108.230 108.800 -0.454 0.000 3.058 49 G HA2 0.522 4.481 3.960 -0.002 0.000 0.282 49 G HA3 0.522 4.481 3.960 -0.002 0.000 0.282 49 G C -0.593 174.200 174.900 -0.179 0.000 1.248 49 G CA -0.997 43.959 45.100 -0.241 0.000 0.822 49 G HN 0.677 nan 8.290 nan 0.000 0.579 50 I N 1.434 121.939 120.570 -0.109 0.000 2.618 50 I HA 0.303 4.472 4.170 -0.002 0.000 0.284 50 I C 1.516 177.597 176.117 -0.060 0.000 1.146 50 I CA 1.922 63.180 61.300 -0.070 0.000 1.425 50 I CB 0.805 38.776 38.000 -0.049 0.000 1.383 50 I HN 1.052 nan 8.210 nan 0.000 0.562 51 G N 4.150 112.926 108.800 -0.039 0.000 2.475 51 G HA2 -0.089 3.870 3.960 -0.002 0.000 0.209 51 G HA3 -0.089 3.870 3.960 -0.002 0.000 0.209 51 G C 0.361 175.260 174.900 -0.002 0.000 1.127 51 G CA -0.050 45.039 45.100 -0.018 0.000 0.681 51 G HN 1.348 nan 8.290 nan 0.000 0.517 52 G N -1.098 107.679 108.800 -0.038 0.000 2.373 52 G HA2 0.525 4.484 3.960 -0.002 0.000 0.250 52 G HA3 0.525 4.484 3.960 -0.002 0.000 0.250 52 G C -1.322 173.522 174.900 -0.093 0.000 1.304 52 G CA -0.096 45.021 45.100 0.028 0.000 0.948 52 G HN 0.911 nan 8.290 nan 0.000 0.474 53 F N 0.808 120.759 119.950 0.001 0.000 2.470 53 F HA 0.814 5.340 4.527 -0.001 0.000 0.329 53 F C 0.828 176.628 175.800 -0.000 0.000 1.072 53 F CA -0.667 57.333 58.000 0.001 0.000 0.989 53 F CB 1.904 40.906 39.000 0.003 0.000 1.193 53 F HN 0.579 nan 8.300 nan 0.000 0.481 54 I N -0.964 119.703 120.570 0.162 0.000 2.828 54 I HA 0.592 4.761 4.170 -0.002 0.000 0.302 54 I C -1.391 174.786 176.117 0.099 0.000 1.101 54 I CA -1.174 60.183 61.300 0.094 0.000 1.031 54 I CB 2.282 40.303 38.000 0.035 0.000 1.231 54 I HN 0.409 nan 8.210 nan 0.000 0.427 55 K N 4.354 124.792 120.400 0.064 0.000 2.234 55 K HA 0.637 4.956 4.320 -0.002 0.000 0.282 55 K C -0.491 176.117 176.600 0.013 0.000 1.039 55 K CA -0.699 55.617 56.287 0.048 0.000 0.928 55 K CB 1.903 34.424 32.500 0.034 0.000 1.039 55 K HN 0.602 nan 8.250 nan 0.000 0.470 56 V N -0.422 119.499 119.914 0.012 0.000 3.141 56 V HA 0.578 4.697 4.120 -0.002 0.000 0.312 56 V C -0.846 175.212 176.094 -0.059 0.000 1.157 56 V CA -1.380 60.905 62.300 -0.025 0.000 1.041 56 V CB 1.942 33.770 31.823 0.008 0.000 1.071 56 V HN 0.688 nan 8.190 nan 0.000 0.441 57 R N 1.546 121.966 120.500 -0.134 0.000 2.338 57 R HA 0.481 4.820 4.340 -0.002 0.000 0.317 57 R C -0.742 175.501 176.300 -0.096 0.000 0.968 57 R CA -0.458 55.496 56.100 -0.243 0.000 0.849 57 R CB 1.919 31.759 30.300 -0.766 0.000 1.128 57 R HN 0.900 nan 8.270 nan 0.000 0.448 58 Q N 3.560 123.345 119.800 -0.025 0.000 2.296 58 Q HA 0.203 4.542 4.340 -0.002 0.000 0.257 58 Q C -1.402 174.556 176.000 -0.069 0.000 0.942 58 Q CA -0.338 55.475 55.803 0.017 0.000 0.939 58 Q CB 0.719 29.488 28.738 0.053 0.000 1.198 58 Q HN 0.517 nan 8.270 nan 0.000 0.429 59 Y N 2.194 122.562 120.300 0.112 0.000 2.377 59 Y HA 0.343 4.892 4.550 -0.003 0.000 0.339 59 Y C -0.264 175.680 175.900 0.074 0.000 1.011 59 Y CA -0.752 57.416 58.100 0.113 0.000 1.093 59 Y CB 1.701 40.214 38.460 0.088 0.000 1.201 59 Y HN 0.607 nan 8.280 nan 0.000 0.455 60 D N 1.526 122.053 120.400 0.212 0.000 2.272 60 D HA 0.215 4.854 4.640 -0.002 0.000 0.247 60 D C -0.600 175.768 176.300 0.115 0.000 0.990 60 D CA -0.549 53.529 54.000 0.130 0.000 0.931 60 D CB 1.438 42.289 40.800 0.085 0.000 1.195 60 D HN 0.561 nan 8.370 nan 0.000 0.477 61 Q N 0.023 119.871 119.800 0.080 0.000 2.439 61 Q HA -0.165 4.174 4.340 -0.002 0.000 0.325 61 Q C -0.615 175.420 176.000 0.058 0.000 1.372 61 Q CA 0.426 56.265 55.803 0.060 0.000 0.909 61 Q CB -0.763 28.006 28.738 0.051 0.000 1.167 61 Q HN 0.339 nan 8.270 nan 0.000 0.418 62 I N 0.936 121.541 120.570 0.057 0.000 2.336 62 I HA 0.311 4.480 4.170 -0.002 0.000 0.292 62 I C -2.014 174.116 176.117 0.021 0.000 0.991 62 I CA -2.452 58.868 61.300 0.033 0.000 1.227 62 I CB 0.933 38.946 38.000 0.022 0.000 1.366 62 I HN -0.061 nan 8.210 nan 0.000 0.466 63 P HA 0.238 nan 4.420 nan 0.000 0.276 63 P C -0.789 176.515 177.300 0.007 0.000 1.235 63 P CA -0.105 63.002 63.100 0.012 0.000 0.772 63 P CB 0.918 32.623 31.700 0.009 0.000 0.871 64 V N 3.170 123.092 119.914 0.013 0.000 2.569 64 V HA 0.279 4.398 4.120 -0.002 0.000 0.301 64 V C -0.059 176.049 176.094 0.022 0.000 1.044 64 V CA -0.644 61.663 62.300 0.012 0.000 0.874 64 V CB 1.870 33.700 31.823 0.011 0.000 1.002 64 V HN 0.470 nan 8.190 nan 0.000 0.424 65 E N 4.610 124.823 120.200 0.022 0.000 2.174 65 E HA 0.656 5.004 4.350 -0.002 0.000 0.282 65 E C -1.074 175.553 176.600 0.044 0.000 0.992 65 E CA -0.329 56.092 56.400 0.036 0.000 0.803 65 E CB 1.120 30.834 29.700 0.024 0.000 1.090 65 E HN 0.624 nan 8.360 nan 0.000 0.396 69 H N 1.459 120.530 119.070 0.002 0.000 2.476 69 H HA 0.335 4.890 4.556 -0.001 0.000 0.328 69 H C -0.376 174.954 175.328 0.003 0.000 1.073 69 H CA -0.285 55.765 56.048 0.003 0.000 1.229 69 H CB 1.616 31.380 29.762 0.003 0.000 1.432 69 H HN 0.058 nan 8.280 nan 0.000 0.477 70 K N 1.929 122.378 120.400 0.082 0.000 2.249 70 K HA 0.589 4.908 4.320 -0.002 0.000 0.280 70 K C -0.422 176.213 176.600 0.059 0.000 1.033 70 K CA -0.423 55.895 56.287 0.052 0.000 0.946 70 K CB 1.339 33.853 32.500 0.023 0.000 1.005 70 K HN 0.598 nan 8.250 nan 0.000 0.469 71 A N 2.998 125.845 122.820 0.045 0.000 2.594 71 A HA 0.797 5.116 4.320 -0.002 0.000 0.291 71 A C -1.573 176.028 177.584 0.029 0.000 1.105 71 A CA -0.799 51.260 52.037 0.037 0.000 0.694 71 A CB 1.403 20.424 19.000 0.036 0.000 1.291 71 A HN 0.770 nan 8.150 nan 0.000 0.410 72 I N 0.182 120.768 120.570 0.027 0.000 2.685 72 I HA 0.662 4.831 4.170 -0.002 0.000 0.289 72 I C -0.262 175.873 176.117 0.031 0.000 1.292 72 I CA 0.376 61.693 61.300 0.027 0.000 1.050 72 I CB 1.750 39.765 38.000 0.026 0.000 1.301 72 I HN 1.400 nan 8.210 nan 0.000 0.425 73 G N 3.807 112.628 108.800 0.036 0.000 2.428 73 G HA2 0.283 4.242 3.960 -0.002 0.000 0.305 73 G HA3 0.283 4.242 3.960 -0.002 0.000 0.305 73 G C -1.246 173.688 174.900 0.056 0.000 1.260 73 G CA -0.508 44.617 45.100 0.041 0.000 0.853 73 G HN 0.455 nan 8.290 nan 0.000 0.480 74 T N 0.250 114.839 114.554 0.058 0.000 2.916 74 T HA 0.470 4.819 4.350 -0.002 0.000 0.303 74 T C -0.225 174.522 174.700 0.079 0.000 1.025 74 T CA 0.215 62.361 62.100 0.078 0.000 1.142 74 T CB 1.183 70.090 68.868 0.065 0.000 0.947 74 T HN 0.612 nan 8.240 nan 0.000 0.544 75 V N 4.934 124.917 119.914 0.116 0.000 2.577 75 V HA 0.397 4.516 4.120 -0.002 0.000 0.303 75 V C -0.305 175.880 176.094 0.152 0.000 1.042 75 V CA -0.872 61.490 62.300 0.102 0.000 0.872 75 V CB 1.709 33.575 31.823 0.072 0.000 0.998 75 V HN 0.706 nan 8.190 nan 0.000 0.423 76 L N 5.212 126.496 121.223 0.101 0.000 2.289 76 L HA 0.680 5.019 4.340 -0.002 0.000 0.285 76 L C -0.584 176.334 176.870 0.080 0.000 1.049 76 L CA -0.782 54.116 54.840 0.097 0.000 0.804 76 L CB 1.716 43.808 42.059 0.056 0.000 1.195 76 L HN 0.318 nan 8.230 nan 0.000 0.428 77 V N 2.228 122.197 119.914 0.092 0.000 2.448 77 V HA 0.908 5.027 4.120 -0.002 0.000 0.295 77 V C 0.388 176.472 176.094 -0.016 0.000 1.025 77 V CA -0.225 62.099 62.300 0.040 0.000 0.859 77 V CB 1.318 33.185 31.823 0.072 0.000 0.988 77 V HN 0.998 nan 8.190 nan 0.000 0.431 78 G N 4.919 113.705 108.800 -0.023 0.000 2.488 78 G HA2 0.512 4.471 3.960 -0.002 0.000 0.301 78 G HA3 0.512 4.471 3.960 -0.002 0.000 0.301 78 G C -3.111 171.773 174.900 -0.026 0.000 1.339 78 G CA -0.674 44.405 45.100 -0.034 0.000 0.803 78 G HN 0.384 nan 8.290 nan 0.000 0.482 79 P HA 0.160 nan 4.420 nan 0.000 0.231 79 P C 0.171 177.463 177.300 -0.014 0.000 1.756 79 P CA 0.371 63.460 63.100 -0.017 0.000 0.990 79 P CB -0.171 31.521 31.700 -0.013 0.000 1.973 80 T N 1.516 116.060 114.554 -0.015 0.000 2.889 80 T HA 0.336 4.685 4.350 -0.002 0.000 0.291 80 T C -1.394 173.297 174.700 -0.015 0.000 0.995 80 T CA -1.841 60.249 62.100 -0.016 0.000 1.092 80 T CB 0.722 69.580 68.868 -0.016 0.000 0.954 80 T HN -0.011 nan 8.240 nan 0.000 0.506 81 P HA 0.172 nan 4.420 nan 0.000 0.229 81 P C -0.249 177.043 177.300 -0.012 0.000 1.160 81 P CA 0.251 63.343 63.100 -0.013 0.000 0.777 81 P CB 0.274 31.967 31.700 -0.013 0.000 0.814 82 V N -0.824 119.082 119.914 -0.013 0.000 3.120 82 V HA 0.341 4.460 4.120 -0.002 0.000 0.303 82 V C -1.546 174.541 176.094 -0.012 0.000 1.238 82 V CA -1.133 61.160 62.300 -0.012 0.000 1.008 82 V CB 2.324 34.140 31.823 -0.011 0.000 1.064 82 V HN -0.241 nan 8.190 nan 0.000 0.434 83 N N 4.416 123.109 118.700 -0.011 0.000 2.497 83 N HA 0.469 5.208 4.740 -0.002 0.000 0.271 83 N C -0.778 174.726 175.510 -0.010 0.000 1.142 83 N CA 0.205 53.249 53.050 -0.011 0.000 0.965 83 N CB 1.218 39.699 38.487 -0.011 0.000 1.077 83 N HN 0.575 nan 8.380 nan 0.000 0.462 84 I N 3.326 123.891 120.570 -0.010 0.000 2.418 84 I HA 0.279 4.448 4.170 -0.002 0.000 0.287 84 I C -0.302 175.811 176.117 -0.007 0.000 1.008 84 I CA -0.734 60.560 61.300 -0.010 0.000 1.104 84 I CB 1.549 39.541 38.000 -0.013 0.000 1.264 84 I HN 0.159 nan 8.210 nan 0.000 0.438 85 I N 5.616 126.182 120.570 -0.008 0.000 2.304 85 I HA 0.365 4.534 4.170 -0.002 0.000 0.291 85 I C 0.865 176.978 176.117 -0.007 0.000 1.018 85 I CA 0.040 61.337 61.300 -0.006 0.000 1.260 85 I CB 0.735 38.730 38.000 -0.008 0.000 1.390 85 I HN 0.585 nan 8.210 nan 0.000 0.475 86 G N 5.680 114.478 108.800 -0.003 0.000 2.531 86 G HA2 0.391 4.350 3.960 -0.002 0.000 0.313 86 G HA3 0.391 4.350 3.960 -0.002 0.000 0.313 86 G C 0.879 175.777 174.900 -0.003 0.000 1.238 86 G CA -0.559 44.539 45.100 -0.004 0.000 0.994 86 G HN 0.578 nan 8.290 nan 0.000 0.493 87 R N 0.124 120.623 120.500 -0.003 0.000 2.159 87 R HA -0.154 4.185 4.340 -0.002 0.000 0.237 87 R C 2.368 178.669 176.300 0.002 0.000 1.131 87 R CA 1.519 57.617 56.100 -0.002 0.000 0.982 87 R CB -0.170 30.129 30.300 -0.000 0.000 0.868 87 R HN 0.716 nan 8.270 nan 0.000 0.453 88 N N 1.192 119.896 118.700 0.007 0.000 2.223 88 N HA -0.188 4.551 4.740 -0.002 0.000 0.185 88 N C 1.550 177.067 175.510 0.012 0.000 1.016 88 N CA 1.439 54.496 53.050 0.012 0.000 0.863 88 N CB -0.213 38.285 38.487 0.018 0.000 0.983 88 N HN 0.302 nan 8.380 nan 0.000 0.429 89 L N -0.169 121.060 121.223 0.009 0.000 2.408 89 L HA 0.211 4.550 4.340 -0.002 0.000 0.215 89 L C 2.404 179.273 176.870 -0.001 0.000 1.081 89 L CA 0.032 54.877 54.840 0.008 0.000 0.840 89 L CB -0.114 41.950 42.059 0.010 0.000 1.002 89 L HN 0.004 nan 8.230 nan 0.000 0.468 90 L N 0.105 121.323 121.223 -0.009 0.000 2.083 90 L HA -0.167 4.171 4.340 -0.002 0.000 0.209 90 L C 2.750 179.608 176.870 -0.020 0.000 1.083 90 L CA 1.838 56.665 54.840 -0.021 0.000 0.752 90 L CB -0.909 41.137 42.059 -0.022 0.000 0.899 90 L HN 0.416 nan 8.230 nan 0.000 0.433 91 T N -3.515 111.034 114.554 -0.008 0.000 2.881 91 T HA -0.210 4.139 4.350 -0.002 0.000 0.270 91 T C 1.725 176.425 174.700 -0.000 0.000 1.068 91 T CA 0.959 63.056 62.100 -0.004 0.000 1.131 91 T CB -0.213 68.655 68.868 0.001 0.000 0.871 91 T HN 0.398 nan 8.240 nan 0.000 0.479 92 Q N 0.867 120.669 119.800 0.004 0.000 2.172 92 Q HA 0.175 4.513 4.340 -0.002 0.000 0.200 92 Q C 2.212 178.224 176.000 0.019 0.000 0.964 92 Q CA 1.084 56.895 55.803 0.015 0.000 0.855 92 Q CB -0.304 28.446 28.738 0.021 0.000 0.918 92 Q HN 0.831 nan 8.270 nan 0.000 0.444 93 I N -3.179 117.389 120.570 -0.004 0.000 3.861 93 I HA 0.364 4.533 4.170 -0.002 0.000 0.329 93 I C 0.680 176.763 176.117 -0.057 0.000 1.321 93 I CA 0.013 61.296 61.300 -0.028 0.000 1.126 93 I CB -0.552 37.371 38.000 -0.128 0.000 1.018 93 I HN 0.070 nan 8.210 nan 0.000 0.407 97 L N 1.507 122.744 121.223 0.025 0.000 2.309 97 L HA 0.674 5.013 4.340 -0.002 0.000 0.282 97 L C -0.662 176.256 176.870 0.080 0.000 1.036 97 L CA -0.820 54.060 54.840 0.067 0.000 0.806 97 L CB 1.417 43.541 42.059 0.109 0.000 1.220 97 L HN 0.736 nan 8.230 nan 0.000 0.429 98 N N 3.420 122.184 118.700 0.108 0.000 2.352 98 N HA 0.708 5.447 4.740 -0.002 0.000 0.291 98 N C -1.199 174.425 175.510 0.190 0.000 1.040 98 N CA -0.463 52.624 53.050 0.061 0.000 0.864 98 N CB 1.946 40.440 38.487 0.012 0.000 1.440 98 N HN 0.383 nan 8.380 nan 0.000 0.483 99 F N 0.000 119.929 119.950 -0.035 0.000 2.286 99 F HA 0.000 4.527 4.527 0.000 0.000 0.279 99 F CA 0.000 57.978 58.000 -0.037 0.000 1.383 99 F CB 0.000 38.972 39.000 -0.047 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574