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 2q54_1_B DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTIRIGGQLK EALLDTGADD TVLEEMNLPG KWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QIPIEICGHK 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 0.000 177.307 177.300 0.012 0.000 1.155 1 P CA 0.000 63.118 63.100 0.030 0.000 0.800 1 P CB 0.000 31.720 31.700 0.033 0.000 0.726 2 Q N 0.520 120.331 119.800 0.017 0.000 2.316 2 Q HA 0.711 5.062 4.340 0.020 0.000 0.264 2 Q C -1.198 174.812 176.000 0.017 0.000 0.987 2 Q CA -0.712 55.099 55.803 0.013 0.000 0.852 2 Q CB 1.240 29.990 28.738 0.020 0.000 1.287 2 Q HN 0.402 nan 8.270 nan 0.000 0.448 3 I N 3.976 124.550 120.570 0.006 0.000 2.411 3 I HA 0.247 4.429 4.170 0.020 0.000 0.284 3 I C 0.403 176.516 176.117 -0.008 0.000 1.012 3 I CA -0.732 60.572 61.300 0.008 0.000 1.119 3 I CB 1.794 39.793 38.000 -0.002 0.000 1.261 3 I HN 0.726 nan 8.210 nan 0.000 0.448 4 T N 3.517 118.077 114.554 0.010 0.000 2.766 4 T HA 0.401 4.763 4.350 0.020 0.000 0.295 4 T C 0.521 175.162 174.700 -0.098 0.000 1.024 4 T CA -0.401 61.667 62.100 -0.054 0.000 1.018 4 T CB 1.211 70.101 68.868 0.037 0.000 1.002 4 T HN 0.497 nan 8.240 nan 0.000 0.532 5 L N -0.396 120.661 121.223 -0.277 0.000 3.014 5 L HA 0.321 4.673 4.340 0.020 0.000 0.263 5 L C 1.269 178.021 176.870 -0.198 0.000 1.207 5 L CA -0.569 54.141 54.840 -0.218 0.000 1.017 5 L CB -0.151 41.763 42.059 -0.242 0.000 1.360 5 L HN 0.776 nan 8.230 nan 0.000 0.560 6 W N 1.739 123.032 121.300 -0.012 0.000 2.342 6 W HA -0.151 4.521 4.660 0.020 0.000 0.297 6 W C 1.573 178.085 176.519 -0.012 0.000 1.213 6 W CA 0.982 58.320 57.345 -0.012 0.000 1.251 6 W CB -0.058 29.397 29.460 -0.008 0.000 1.136 6 W HN 0.085 nan 8.180 nan 0.000 0.526 7 K N 0.663 121.186 120.400 0.204 0.000 2.352 7 K HA 0.536 4.868 4.320 0.020 0.000 0.240 7 K C -0.280 176.352 176.600 0.054 0.000 1.017 7 K CA -1.070 55.284 56.287 0.112 0.000 0.851 7 K CB 0.372 32.932 32.500 0.101 0.000 1.261 7 K HN -0.061 nan 8.250 nan 0.000 0.451 8 R N 1.994 122.514 120.500 0.033 0.000 2.538 8 R HA 0.077 4.429 4.340 0.020 0.000 0.282 8 R C -1.859 174.448 176.300 0.011 0.000 1.009 8 R CA -1.134 54.974 56.100 0.012 0.000 1.063 8 R CB 0.333 30.637 30.300 0.008 0.000 0.945 8 R HN 0.491 nan 8.270 nan 0.000 0.414 9 P HA 0.029 nan 4.420 nan 0.000 0.241 9 P C -0.669 176.630 177.300 -0.001 0.000 1.760 9 P CA 0.289 63.388 63.100 -0.002 0.000 1.081 9 P CB 0.038 31.728 31.700 -0.016 0.000 1.975 10 L N 2.749 123.975 121.223 0.005 0.000 2.305 10 L HA 0.456 4.808 4.340 0.020 0.000 0.281 10 L C 0.878 177.752 176.870 0.006 0.000 1.085 10 L CA -0.751 54.091 54.840 0.004 0.000 0.813 10 L CB 1.479 43.541 42.059 0.006 0.000 1.157 10 L HN 0.100 nan 8.230 nan 0.000 0.436 11 V N -0.672 119.244 119.914 0.004 0.000 3.102 11 V HA 0.581 4.713 4.120 0.020 0.000 0.312 11 V C -0.090 176.008 176.094 0.007 0.000 1.135 11 V CA -0.698 61.606 62.300 0.007 0.000 1.022 11 V CB 1.906 33.733 31.823 0.007 0.000 1.056 11 V HN 0.629 nan 8.190 nan 0.000 0.436 12 T N 4.348 118.909 114.554 0.011 0.000 2.794 12 T HA 0.631 4.993 4.350 0.020 0.000 0.296 12 T C 0.051 174.758 174.700 0.011 0.000 0.949 12 T CA 0.218 62.323 62.100 0.009 0.000 1.101 12 T CB 0.184 69.059 68.868 0.011 0.000 0.905 12 T HN 0.918 nan 8.240 nan 0.000 0.516 13 I N 0.410 120.983 120.570 0.006 0.000 2.797 13 I HA 0.802 4.984 4.170 0.020 0.000 0.307 13 I C -0.306 175.812 176.117 0.001 0.000 1.033 13 I CA -1.475 59.828 61.300 0.006 0.000 1.071 13 I CB 2.045 40.046 38.000 0.001 0.000 1.255 13 I HN 0.374 nan 8.210 nan 0.000 0.445 14 R N 4.253 124.755 120.500 0.002 0.000 2.561 14 R HA 0.752 5.104 4.340 0.020 0.000 0.297 14 R C -1.756 174.539 176.300 -0.009 0.000 0.969 14 R CA -0.731 55.366 56.100 -0.004 0.000 0.879 14 R CB 1.982 32.281 30.300 -0.001 0.000 1.178 14 R HN 0.912 nan 8.270 nan 0.000 0.445 15 I N 5.084 125.643 120.570 -0.019 0.000 2.529 15 I HA 0.444 4.626 4.170 0.020 0.000 0.284 15 I C 0.221 176.316 176.117 -0.036 0.000 1.088 15 I CA 0.344 61.627 61.300 -0.029 0.000 1.062 15 I CB 1.325 39.301 38.000 -0.041 0.000 1.218 15 I HN 0.921 nan 8.210 nan 0.000 0.442 16 G N 5.007 113.789 108.800 -0.031 0.000 2.574 16 G HA2 -0.298 3.674 3.960 0.020 0.000 0.286 16 G HA3 -0.298 3.674 3.960 0.020 0.000 0.286 16 G C 0.673 175.560 174.900 -0.022 0.000 1.212 16 G CA 0.177 45.260 45.100 -0.029 0.000 0.979 16 G HN 1.294 nan 8.290 nan 0.000 0.557 17 G N -0.117 108.670 108.800 -0.022 0.000 3.448 17 G HA2 0.452 4.424 3.960 0.020 0.000 0.261 17 G HA3 0.452 4.424 3.960 0.020 0.000 0.261 17 G C 0.429 175.317 174.900 -0.019 0.000 1.173 17 G CA 0.550 45.640 45.100 -0.017 0.000 0.835 17 G HN 0.568 nan 8.290 nan 0.000 0.534 18 Q N 0.804 120.590 119.800 -0.023 0.000 2.368 18 Q HA 0.346 4.698 4.340 0.020 0.000 0.263 18 Q C -0.504 175.484 176.000 -0.019 0.000 1.009 18 Q CA -0.326 55.463 55.803 -0.024 0.000 0.818 18 Q CB 2.415 31.133 28.738 -0.033 0.000 1.239 18 Q HN 0.205 nan 8.270 nan 0.000 0.464 19 L N 2.603 123.817 121.223 -0.014 0.000 2.349 19 L HA 0.384 4.736 4.340 0.020 0.000 0.275 19 L C 0.264 177.127 176.870 -0.011 0.000 1.115 19 L CA 0.203 55.037 54.840 -0.010 0.000 0.820 19 L CB 0.622 42.677 42.059 -0.006 0.000 1.135 19 L HN 0.357 nan 8.230 nan 0.000 0.445 20 K N 2.282 122.676 120.400 -0.010 0.000 2.512 20 K HA 0.418 4.750 4.320 0.020 0.000 0.263 20 K C -1.316 175.280 176.600 -0.007 0.000 0.966 20 K CA -1.004 55.277 56.287 -0.011 0.000 0.851 20 K CB 2.371 34.861 32.500 -0.017 0.000 1.395 20 K HN 0.345 nan 8.250 nan 0.000 0.440 21 E N 1.018 121.214 120.200 -0.006 0.000 2.197 21 E HA 0.533 4.895 4.350 0.020 0.000 0.281 21 E C -1.078 175.519 176.600 -0.006 0.000 0.995 21 E CA -0.474 55.923 56.400 -0.004 0.000 0.808 21 E CB 1.878 31.577 29.700 -0.002 0.000 1.093 21 E HN 0.654 nan 8.360 nan 0.000 0.394 22 A N 3.442 126.260 122.820 -0.005 0.000 2.515 22 A HA 0.553 4.884 4.320 0.020 0.000 0.298 22 A C -0.804 176.776 177.584 -0.007 0.000 1.059 22 A CA -0.723 51.310 52.037 -0.007 0.000 0.698 22 A CB 1.037 20.032 19.000 -0.008 0.000 1.289 22 A HN 0.561 nan 8.150 nan 0.000 0.404 23 L N 1.944 123.161 121.223 -0.009 0.000 2.360 23 L HA 0.244 4.596 4.340 0.020 0.000 0.276 23 L C -0.508 176.353 176.870 -0.014 0.000 1.121 23 L CA -0.275 54.558 54.840 -0.011 0.000 0.845 23 L CB 0.730 42.781 42.059 -0.014 0.000 1.143 23 L HN 0.599 nan 8.230 nan 0.000 0.452 24 L N 4.260 125.474 121.223 -0.016 0.000 2.407 24 L HA 0.144 4.496 4.340 0.020 0.000 0.282 24 L C -0.223 176.633 176.870 -0.023 0.000 1.110 24 L CA 0.090 54.918 54.840 -0.021 0.000 0.863 24 L CB 0.170 42.214 42.059 -0.025 0.000 1.207 24 L HN 0.510 nan 8.230 nan 0.000 0.454 25 D N 1.827 122.214 120.400 -0.021 0.000 2.446 25 D HA 0.102 4.754 4.640 0.020 0.000 0.251 25 D C 1.229 177.516 176.300 -0.021 0.000 1.137 25 D CA -0.407 53.579 54.000 -0.023 0.000 0.890 25 D CB 1.363 42.150 40.800 -0.022 0.000 1.071 25 D HN 0.553 nan 8.370 nan 0.000 0.528 26 T N -0.256 114.284 114.554 -0.023 0.000 3.007 26 T HA -0.007 4.354 4.350 0.020 0.000 0.270 26 T C 1.661 176.350 174.700 -0.019 0.000 1.107 26 T CA 0.731 62.820 62.100 -0.018 0.000 1.118 26 T CB 0.024 68.882 68.868 -0.017 0.000 0.889 26 T HN 0.302 nan 8.240 nan 0.000 0.506 27 G N 0.490 109.276 108.800 -0.024 0.000 3.141 27 G HA2 0.529 4.500 3.960 0.020 0.000 0.218 27 G HA3 0.529 4.500 3.960 0.020 0.000 0.218 27 G C 0.330 175.214 174.900 -0.026 0.000 1.170 27 G CA -0.008 45.076 45.100 -0.026 0.000 0.769 27 G HN 0.815 nan 8.290 nan 0.000 0.546 28 A N 0.294 123.101 122.820 -0.022 0.000 2.287 28 A HA 0.552 4.884 4.320 0.020 0.000 0.317 28 A C 0.578 178.155 177.584 -0.012 0.000 1.220 28 A CA -0.512 51.513 52.037 -0.020 0.000 0.835 28 A CB 1.034 20.022 19.000 -0.019 0.000 1.180 28 A HN 0.027 nan 8.150 nan 0.000 0.500 29 D N 0.873 121.267 120.400 -0.009 0.000 2.144 29 D HA -0.043 4.608 4.640 0.020 0.000 0.200 29 D C -0.069 176.234 176.300 0.005 0.000 0.978 29 D CA 1.615 55.615 54.000 -0.001 0.000 0.833 29 D CB 0.249 41.051 40.800 0.003 0.000 0.961 29 D HN 0.614 nan 8.370 nan 0.000 0.470 30 D N -0.605 119.797 120.400 0.005 0.000 2.419 30 D HA 0.239 4.891 4.640 0.020 0.000 0.234 30 D C -0.393 175.912 176.300 0.009 0.000 1.014 30 D CA -0.333 53.675 54.000 0.013 0.000 0.919 30 D CB 1.746 42.558 40.800 0.021 0.000 1.366 30 D HN -0.262 nan 8.370 nan 0.000 0.490 31 T N 0.676 115.240 114.554 0.016 0.000 2.780 31 T HA 0.407 4.769 4.350 0.020 0.000 0.294 31 T C -0.050 174.661 174.700 0.017 0.000 0.949 31 T CA -0.391 61.717 62.100 0.013 0.000 1.074 31 T CB 0.684 69.561 68.868 0.015 0.000 0.910 31 T HN 0.046 nan 8.240 nan 0.000 0.501 32 V N 5.661 125.580 119.914 0.007 0.000 2.482 32 V HA 0.476 4.608 4.120 0.020 0.000 0.295 32 V C -0.326 175.767 176.094 -0.003 0.000 1.026 32 V CA -0.881 61.423 62.300 0.007 0.000 0.856 32 V CB 1.341 33.164 31.823 0.001 0.000 1.001 32 V HN 0.724 nan 8.190 nan 0.000 0.424 33 L N 3.617 124.838 121.223 -0.004 0.000 2.334 33 L HA 0.586 4.937 4.340 0.020 0.000 0.273 33 L C 0.699 177.556 176.870 -0.023 0.000 1.013 33 L CA -0.779 54.050 54.840 -0.018 0.000 0.816 33 L CB 1.959 44.000 42.059 -0.030 0.000 1.278 33 L HN 0.849 nan 8.230 nan 0.000 0.431 34 E N 0.768 120.952 120.200 -0.026 0.000 2.459 34 E HA -0.088 4.274 4.350 0.020 0.000 0.264 34 E C -0.336 176.241 176.600 -0.039 0.000 1.055 34 E CA -0.586 55.797 56.400 -0.028 0.000 0.957 34 E CB 0.534 30.218 29.700 -0.026 0.000 0.952 34 E HN 0.433 nan 8.360 nan 0.000 0.448 35 E N 2.680 122.857 120.200 -0.039 0.000 2.765 35 E HA -0.064 4.298 4.350 0.020 0.000 0.256 35 E C -0.596 175.968 176.600 -0.061 0.000 0.935 35 E CA 0.932 57.301 56.400 -0.051 0.000 0.954 35 E CB 0.030 29.704 29.700 -0.044 0.000 0.908 35 E HN 0.532 nan 8.360 nan 0.000 0.500 36 M N 2.526 122.076 119.600 -0.084 0.000 2.471 36 M HA 0.407 4.899 4.480 0.020 0.000 0.284 36 M C -0.897 175.326 176.300 -0.127 0.000 1.203 36 M CA -1.021 54.221 55.300 -0.097 0.000 0.915 36 M CB 1.609 34.146 32.600 -0.106 0.000 1.734 36 M HN 0.137 nan 8.290 nan 0.000 0.485 37 N N 2.626 121.265 118.700 -0.102 0.000 3.188 37 N HA 0.440 5.192 4.740 0.020 0.000 0.279 37 N C -1.426 174.018 175.510 -0.110 0.000 1.213 37 N CA -0.186 52.813 53.050 -0.085 0.000 1.138 37 N CB -0.084 38.379 38.487 -0.039 0.000 1.417 37 N HN 0.728 nan 8.380 nan 0.000 0.526 38 L N 1.969 123.043 121.223 -0.248 0.000 2.461 38 L HA 0.337 4.688 4.340 0.020 0.000 0.272 38 L C -1.407 175.413 176.870 -0.082 0.000 1.197 38 L CA -1.454 53.199 54.840 -0.311 0.000 0.836 38 L CB 0.161 41.752 42.059 -0.779 0.000 1.105 38 L HN 0.322 nan 8.230 nan 0.000 0.477 39 P HA 0.375 nan 4.420 nan 0.000 0.276 39 P C 0.002 177.448 177.300 0.243 0.000 1.252 39 P CA 0.091 63.261 63.100 0.115 0.000 0.802 39 P CB 1.126 32.864 31.700 0.064 0.000 1.035 40 G N -1.563 107.389 108.800 0.252 0.000 2.631 40 G HA2 0.276 4.247 3.960 0.020 0.000 0.504 40 G HA3 0.276 4.247 3.960 0.020 0.000 0.504 40 G C -0.352 174.728 174.900 0.300 0.000 1.306 40 G CA -0.267 44.980 45.100 0.245 0.000 0.897 40 G HN 0.680 nan 8.290 nan 0.000 0.520 41 K N -0.203 120.289 120.400 0.153 0.000 2.319 41 K HA 0.658 4.990 4.320 0.020 0.000 0.265 41 K C 0.520 177.116 176.600 -0.007 0.000 1.000 41 K CA 1.021 57.310 56.287 0.003 0.000 0.943 41 K CB 0.410 32.874 32.500 -0.060 0.000 0.950 41 K HN 1.977 nan 8.250 nan 0.000 0.485 42 W N -0.340 120.794 121.300 -0.277 0.000 3.025 42 W HA 0.611 5.279 4.660 0.015 0.000 0.343 42 W C -1.055 175.311 176.519 -0.255 0.000 1.246 42 W CA -0.975 56.089 57.345 -0.468 0.000 1.178 42 W CB 0.802 29.652 29.460 -1.017 0.000 1.463 42 W HN 0.715 nan 8.180 nan 0.000 0.578 43 K N 1.150 121.581 120.400 0.051 0.000 2.426 43 K HA 0.581 4.913 4.320 0.020 0.000 0.251 43 K C -2.902 173.865 176.600 0.278 0.000 0.941 43 K CA -1.856 54.421 56.287 -0.016 0.000 0.808 43 K CB 2.689 35.150 32.500 -0.064 0.000 1.265 43 K HN -0.022 nan 8.250 nan 0.000 0.432 44 P HA 0.182 nan 4.420 nan 0.000 0.275 44 P C -1.206 176.181 177.300 0.146 0.000 1.228 44 P CA -0.233 63.041 63.100 0.291 0.000 0.786 44 P CB 0.944 32.789 31.700 0.243 0.000 0.927 45 K N 1.715 122.192 120.400 0.129 0.000 2.568 45 K HA 0.519 4.850 4.320 0.020 0.000 0.273 45 K C -1.128 175.535 176.600 0.106 0.000 0.951 45 K CA -0.724 55.623 56.287 0.099 0.000 0.854 45 K CB 1.464 34.022 32.500 0.096 0.000 1.424 45 K HN 0.291 nan 8.250 nan 0.000 0.427 46 M N 4.527 124.198 119.600 0.119 0.000 2.336 46 M HA 0.467 4.959 4.480 0.020 0.000 0.342 46 M C -0.365 176.108 176.300 0.288 0.000 1.128 46 M CA -0.736 54.680 55.300 0.193 0.000 1.016 46 M CB 0.798 33.482 32.600 0.140 0.000 1.665 46 M HN 0.595 nan 8.290 nan 0.000 0.445 47 I N -0.467 120.271 120.570 0.280 0.000 2.608 47 I HA 0.964 5.146 4.170 0.020 0.000 0.295 47 I C -0.049 175.974 176.117 -0.156 0.000 1.049 47 I CA -0.762 60.618 61.300 0.133 0.000 1.063 47 I CB 2.281 40.304 38.000 0.038 0.000 1.248 47 I HN 0.630 nan 8.210 nan 0.000 0.424 48 G N 2.408 110.811 108.800 -0.662 0.000 2.454 48 G HA2 0.827 4.799 3.960 0.020 0.000 0.329 48 G HA3 0.827 4.799 3.960 0.020 0.000 0.329 48 G C -0.603 173.935 174.900 -0.603 0.000 1.177 48 G CA -0.503 43.749 45.100 -1.415 0.000 0.951 48 G HN 1.121 nan 8.290 nan 0.000 0.485 49 G N -0.792 107.731 108.800 -0.461 0.000 2.677 49 G HA2 0.448 4.420 3.960 0.020 0.000 0.283 49 G HA3 0.448 4.420 3.960 0.020 0.000 0.283 49 G C -0.834 173.961 174.900 -0.175 0.000 1.221 49 G CA -0.940 44.015 45.100 -0.243 0.000 0.851 49 G HN 0.688 nan 8.290 nan 0.000 0.504 50 I N 1.686 122.192 120.570 -0.107 0.000 2.618 50 I HA 0.304 4.485 4.170 0.020 0.000 0.284 50 I C 1.563 177.644 176.117 -0.061 0.000 1.146 50 I CA 2.055 63.313 61.300 -0.070 0.000 1.425 50 I CB 0.839 38.810 38.000 -0.049 0.000 1.383 50 I HN 1.214 nan 8.210 nan 0.000 0.562 51 G N 3.731 112.508 108.800 -0.039 0.000 2.284 51 G HA2 -0.073 3.899 3.960 0.020 0.000 0.230 51 G HA3 -0.073 3.899 3.960 0.020 0.000 0.230 51 G C 0.462 175.362 174.900 0.000 0.000 1.021 51 G CA -0.161 44.929 45.100 -0.017 0.000 0.619 51 G HN 1.479 nan 8.290 nan 0.000 0.510 52 G N -1.226 107.556 108.800 -0.029 0.000 2.250 52 G HA2 0.455 4.426 3.960 0.020 0.000 0.252 52 G HA3 0.455 4.426 3.960 0.020 0.000 0.252 52 G C -0.886 173.980 174.900 -0.058 0.000 1.325 52 G CA -0.127 45.001 45.100 0.047 0.000 1.091 52 G HN 1.021 nan 8.290 nan 0.000 0.476 53 F N 0.861 120.814 119.950 0.004 0.000 2.507 53 F HA 0.819 5.357 4.527 0.019 0.000 0.327 53 F C 0.946 176.750 175.800 0.005 0.000 1.068 53 F CA -0.487 57.517 58.000 0.006 0.000 0.965 53 F CB 1.878 40.883 39.000 0.008 0.000 1.192 53 F HN 0.624 nan 8.300 nan 0.000 0.476 54 I N -1.325 119.346 120.570 0.169 0.000 2.892 54 I HA 0.841 5.023 4.170 0.020 0.000 0.306 54 I C -0.620 175.569 176.117 0.119 0.000 1.078 54 I CA -1.238 60.128 61.300 0.109 0.000 1.032 54 I CB 1.493 39.521 38.000 0.047 0.000 1.229 54 I HN 0.509 nan 8.210 nan 0.000 0.435 55 K N 3.890 124.339 120.400 0.081 0.000 2.234 55 K HA 0.742 5.074 4.320 0.020 0.000 0.282 55 K C -0.511 176.114 176.600 0.042 0.000 1.039 55 K CA -0.072 56.257 56.287 0.069 0.000 0.928 55 K CB 0.909 33.442 32.500 0.054 0.000 1.039 55 K HN 0.999 nan 8.250 nan 0.000 0.470 56 V N -1.505 118.438 119.914 0.049 0.000 3.141 56 V HA 0.741 4.873 4.120 0.020 0.000 0.312 56 V C -0.567 175.534 176.094 0.012 0.000 1.157 56 V CA -1.449 60.863 62.300 0.021 0.000 1.041 56 V CB 2.087 33.935 31.823 0.042 0.000 1.071 56 V HN 0.818 nan 8.190 nan 0.000 0.441 57 R N 1.559 122.031 120.500 -0.047 0.000 2.295 57 R HA 0.463 4.815 4.340 0.020 0.000 0.324 57 R C -0.722 175.599 176.300 0.035 0.000 0.968 57 R CA -0.442 55.596 56.100 -0.104 0.000 0.837 57 R CB 1.886 31.833 30.300 -0.589 0.000 1.133 57 R HN 0.893 nan 8.270 nan 0.000 0.450 58 Q N 3.562 123.411 119.800 0.080 0.000 2.322 58 Q HA 0.178 4.530 4.340 0.020 0.000 0.256 58 Q C -1.380 174.633 176.000 0.022 0.000 0.960 58 Q CA -0.264 55.595 55.803 0.094 0.000 0.934 58 Q CB 0.606 29.398 28.738 0.089 0.000 1.200 58 Q HN 0.491 nan 8.270 nan 0.000 0.435 59 Y N 2.300 122.672 120.300 0.121 0.000 2.377 59 Y HA 0.335 4.894 4.550 0.016 0.000 0.339 59 Y C -0.220 175.727 175.900 0.079 0.000 1.011 59 Y CA -0.772 57.400 58.100 0.120 0.000 1.093 59 Y CB 1.608 40.120 38.460 0.087 0.000 1.201 59 Y HN 0.587 nan 8.280 nan 0.000 0.455 60 D N 2.163 122.686 120.400 0.205 0.000 2.228 60 D HA 0.193 4.845 4.640 0.020 0.000 0.247 60 D C -0.393 175.975 176.300 0.114 0.000 0.995 60 D CA -0.292 53.784 54.000 0.127 0.000 0.903 60 D CB 1.319 42.168 40.800 0.082 0.000 1.205 60 D HN 0.451 nan 8.370 nan 0.000 0.459 61 Q N 0.300 120.148 119.800 0.080 0.000 2.451 61 Q HA -0.163 4.189 4.340 0.020 0.000 0.305 61 Q C -0.633 175.404 176.000 0.062 0.000 1.345 61 Q CA 0.639 56.479 55.803 0.062 0.000 0.854 61 Q CB -1.057 27.713 28.738 0.053 0.000 1.162 61 Q HN 0.416 nan 8.270 nan 0.000 0.440 62 I N 1.475 122.082 120.570 0.062 0.000 2.315 62 I HA 0.252 4.434 4.170 0.020 0.000 0.291 62 I C -1.864 174.268 176.117 0.025 0.000 1.006 62 I CA -2.332 58.993 61.300 0.041 0.000 1.265 62 I CB 0.909 38.927 38.000 0.031 0.000 1.387 62 I HN -0.127 nan 8.210 nan 0.000 0.475 63 P HA 0.360 nan 4.420 nan 0.000 0.271 63 P C -0.560 176.744 177.300 0.007 0.000 1.220 63 P CA 0.083 63.191 63.100 0.014 0.000 0.768 63 P CB 0.665 32.372 31.700 0.011 0.000 0.848 64 I N 1.793 122.370 120.570 0.012 0.000 2.582 64 I HA 0.329 4.511 4.170 0.020 0.000 0.292 64 I C 0.199 176.327 176.117 0.019 0.000 1.066 64 I CA -0.771 60.535 61.300 0.009 0.000 1.053 64 I CB 2.601 40.606 38.000 0.008 0.000 1.241 64 I HN 0.226 nan 8.210 nan 0.000 0.421 65 E N 6.216 126.427 120.200 0.018 0.000 2.151 65 E HA 0.574 4.936 4.350 0.020 0.000 0.275 65 E C -1.333 175.290 176.600 0.038 0.000 0.936 65 E CA -0.628 55.791 56.400 0.032 0.000 0.777 65 E CB 1.533 31.247 29.700 0.022 0.000 1.108 65 E HN 0.434 nan 8.360 nan 0.000 0.401 66 I N 4.273 124.880 120.570 0.062 0.000 2.382 66 I HA 0.167 4.349 4.170 0.020 0.000 0.285 66 I C -0.109 176.065 176.117 0.096 0.000 1.007 66 I CA -0.681 60.652 61.300 0.055 0.000 1.142 66 I CB 1.220 39.238 38.000 0.030 0.000 1.289 66 I HN 0.739 nan 8.210 nan 0.000 0.453 67 C N 5.215 124.561 119.300 0.077 0.000 4.268 67 C HA -0.162 4.310 4.460 0.020 0.000 0.299 67 C C 1.595 176.675 174.990 0.149 0.000 1.429 67 C CA 0.601 59.681 59.018 0.104 0.000 2.018 67 C CB -2.629 25.177 27.740 0.109 0.000 1.277 67 C HN 1.325 nan 8.230 nan 0.000 0.767 68 G N -0.717 108.134 108.800 0.085 0.000 2.153 68 G HA2 -0.253 3.719 3.960 0.020 0.000 0.252 68 G HA3 -0.253 3.719 3.960 0.020 0.000 0.252 68 G C -0.131 174.742 174.900 -0.045 0.000 0.994 68 G CA 0.610 45.721 45.100 0.018 0.000 0.698 68 G HN 0.906 nan 8.290 nan 0.000 0.521 69 H N 0.418 119.489 119.070 0.002 0.000 2.459 69 H HA 0.340 4.902 4.556 0.010 0.000 0.332 69 H C 0.253 175.582 175.328 0.002 0.000 1.094 69 H CA -0.501 55.549 56.048 0.002 0.000 1.224 69 H CB 1.188 30.952 29.762 0.003 0.000 1.449 69 H HN 0.202 nan 8.280 nan 0.000 0.484 70 K N 1.728 122.178 120.400 0.083 0.000 2.218 70 K HA 0.590 4.922 4.320 0.020 0.000 0.276 70 K C -0.466 176.170 176.600 0.060 0.000 1.022 70 K CA -0.445 55.873 56.287 0.052 0.000 0.946 70 K CB 1.406 33.920 32.500 0.024 0.000 1.000 70 K HN 0.594 nan 8.250 nan 0.000 0.468 71 A N 2.859 125.705 122.820 0.044 0.000 2.566 71 A HA 0.801 5.133 4.320 0.020 0.000 0.292 71 A C -1.545 176.056 177.584 0.028 0.000 1.112 71 A CA -0.799 51.260 52.037 0.036 0.000 0.707 71 A CB 1.384 20.404 19.000 0.034 0.000 1.302 71 A HN 0.779 nan 8.150 nan 0.000 0.409 72 I N 0.113 120.699 120.570 0.027 0.000 2.685 72 I HA 0.666 4.848 4.170 0.020 0.000 0.289 72 I C -0.247 175.888 176.117 0.031 0.000 1.292 72 I CA 0.428 61.744 61.300 0.028 0.000 1.050 72 I CB 1.691 39.706 38.000 0.026 0.000 1.301 72 I HN 1.384 nan 8.210 nan 0.000 0.425 73 G N 3.808 112.629 108.800 0.036 0.000 2.428 73 G HA2 0.310 4.282 3.960 0.020 0.000 0.305 73 G HA3 0.310 4.282 3.960 0.020 0.000 0.305 73 G C -1.326 173.607 174.900 0.055 0.000 1.260 73 G CA -0.496 44.629 45.100 0.041 0.000 0.853 73 G HN 0.444 nan 8.290 nan 0.000 0.480 74 T N 0.209 114.798 114.554 0.057 0.000 2.884 74 T HA 0.530 4.892 4.350 0.020 0.000 0.298 74 T C -0.365 174.381 174.700 0.077 0.000 0.998 74 T CA 0.070 62.216 62.100 0.077 0.000 1.124 74 T CB 1.336 70.245 68.868 0.068 0.000 0.931 74 T HN 0.546 nan 8.240 nan 0.000 0.531 75 V N 4.825 124.806 119.914 0.111 0.000 2.577 75 V HA 0.421 4.553 4.120 0.020 0.000 0.303 75 V C -0.415 175.768 176.094 0.147 0.000 1.042 75 V CA -0.867 61.492 62.300 0.097 0.000 0.872 75 V CB 1.775 33.636 31.823 0.062 0.000 0.998 75 V HN 0.703 nan 8.190 nan 0.000 0.423 76 L N 5.323 126.606 121.223 0.101 0.000 2.275 76 L HA 0.664 5.016 4.340 0.020 0.000 0.288 76 L C -0.626 176.291 176.870 0.079 0.000 1.046 76 L CA -0.730 54.172 54.840 0.103 0.000 0.805 76 L CB 1.696 43.795 42.059 0.067 0.000 1.193 76 L HN 0.318 nan 8.230 nan 0.000 0.426 77 V N 2.432 122.404 119.914 0.096 0.000 2.448 77 V HA 0.929 5.061 4.120 0.020 0.000 0.295 77 V C 0.382 176.474 176.094 -0.004 0.000 1.025 77 V CA -0.222 62.100 62.300 0.037 0.000 0.859 77 V CB 1.370 33.222 31.823 0.049 0.000 0.988 77 V HN 1.006 nan 8.190 nan 0.000 0.431 78 G N 5.197 113.987 108.800 -0.017 0.000 2.340 78 G HA2 0.455 4.427 3.960 0.020 0.000 0.299 78 G HA3 0.455 4.427 3.960 0.020 0.000 0.299 78 G C -3.164 171.725 174.900 -0.018 0.000 1.291 78 G CA -0.575 44.511 45.100 -0.023 0.000 0.841 78 G HN 0.384 nan 8.290 nan 0.000 0.500 79 P HA 0.192 nan 4.420 nan 0.000 0.225 79 P C 0.262 177.557 177.300 -0.009 0.000 1.768 79 P CA 0.241 63.334 63.100 -0.011 0.000 0.943 79 P CB -0.109 31.587 31.700 -0.006 0.000 1.936 80 T N 1.618 116.165 114.554 -0.012 0.000 2.897 80 T HA 0.261 4.623 4.350 0.020 0.000 0.294 80 T C -1.439 173.253 174.700 -0.014 0.000 1.004 80 T CA -1.824 60.268 62.100 -0.013 0.000 1.106 80 T CB 0.626 69.486 68.868 -0.014 0.000 0.949 80 T HN -0.011 nan 8.240 nan 0.000 0.520 81 P HA 0.080 nan 4.420 nan 0.000 0.223 81 P C -0.160 177.132 177.300 -0.013 0.000 1.151 81 P CA 0.501 63.593 63.100 -0.013 0.000 0.787 81 P CB -0.025 31.668 31.700 -0.013 0.000 0.788 82 V N -4.638 115.267 119.914 -0.014 0.000 2.971 82 V HA 0.510 4.642 4.120 0.020 0.000 0.309 82 V C -0.840 175.245 176.094 -0.014 0.000 1.130 82 V CA -1.393 60.899 62.300 -0.013 0.000 0.964 82 V CB 1.943 33.758 31.823 -0.013 0.000 1.029 82 V HN -0.250 nan 8.190 nan 0.000 0.427 83 N N 2.737 121.429 118.700 -0.014 0.000 2.475 83 N HA 0.501 5.253 4.740 0.020 0.000 0.267 83 N C -0.786 174.716 175.510 -0.013 0.000 1.169 83 N CA 0.250 53.292 53.050 -0.014 0.000 0.947 83 N CB 1.312 39.791 38.487 -0.014 0.000 1.061 83 N HN 0.743 nan 8.380 nan 0.000 0.466 84 I N 3.415 123.978 120.570 -0.012 0.000 2.410 84 I HA 0.260 4.442 4.170 0.020 0.000 0.286 84 I C -0.255 175.856 176.117 -0.009 0.000 1.009 84 I CA -0.684 60.609 61.300 -0.012 0.000 1.111 84 I CB 1.543 39.534 38.000 -0.015 0.000 1.262 84 I HN 0.171 nan 8.210 nan 0.000 0.443 85 I N 5.810 126.374 120.570 -0.010 0.000 2.301 85 I HA 0.331 4.513 4.170 0.020 0.000 0.292 85 I C 0.918 177.030 176.117 -0.009 0.000 1.046 85 I CA 0.090 61.385 61.300 -0.008 0.000 1.282 85 I CB 0.517 38.511 38.000 -0.009 0.000 1.409 85 I HN 0.586 nan 8.210 nan 0.000 0.484 86 G N 5.706 114.503 108.800 -0.005 0.000 2.535 86 G HA2 0.369 4.340 3.960 0.020 0.000 0.303 86 G HA3 0.369 4.340 3.960 0.020 0.000 0.303 86 G C 0.899 175.797 174.900 -0.004 0.000 1.237 86 G CA -0.542 44.555 45.100 -0.005 0.000 0.986 86 G HN 0.572 nan 8.290 nan 0.000 0.494 87 R N 0.105 120.603 120.500 -0.003 0.000 2.127 87 R HA -0.145 4.206 4.340 0.020 0.000 0.238 87 R C 2.428 178.729 176.300 0.002 0.000 1.134 87 R CA 1.456 57.554 56.100 -0.002 0.000 0.975 87 R CB -0.154 30.145 30.300 -0.001 0.000 0.865 87 R HN 0.722 nan 8.270 nan 0.000 0.447 88 N N 1.231 119.935 118.700 0.007 0.000 2.205 88 N HA -0.201 4.551 4.740 0.020 0.000 0.186 88 N C 1.504 177.021 175.510 0.012 0.000 1.015 88 N CA 1.517 54.574 53.050 0.012 0.000 0.862 88 N CB -0.239 38.259 38.487 0.018 0.000 0.986 88 N HN 0.310 nan 8.380 nan 0.000 0.429 89 L N -0.314 120.914 121.223 0.008 0.000 2.425 89 L HA 0.217 4.568 4.340 0.020 0.000 0.215 89 L C 2.470 179.339 176.870 -0.002 0.000 1.065 89 L CA -0.013 54.831 54.840 0.008 0.000 0.842 89 L CB -0.177 41.887 42.059 0.009 0.000 1.033 89 L HN -0.023 nan 8.230 nan 0.000 0.474 90 L N 0.350 121.568 121.223 -0.009 0.000 2.042 90 L HA -0.204 4.148 4.340 0.020 0.000 0.210 90 L C 2.859 179.716 176.870 -0.021 0.000 1.076 90 L CA 2.051 56.878 54.840 -0.022 0.000 0.749 90 L CB -1.023 41.023 42.059 -0.021 0.000 0.893 90 L HN 0.455 nan 8.230 nan 0.000 0.432 91 T N -3.189 111.359 114.554 -0.009 0.000 2.788 91 T HA -0.261 4.101 4.350 0.020 0.000 0.268 91 T C 1.753 176.452 174.700 -0.001 0.000 1.044 91 T CA 1.215 63.311 62.100 -0.005 0.000 1.139 91 T CB -0.377 68.492 68.868 0.001 0.000 0.867 91 T HN 0.397 nan 8.240 nan 0.000 0.454 92 Q N 1.012 120.815 119.800 0.005 0.000 2.170 92 Q HA 0.066 4.418 4.340 0.020 0.000 0.203 92 Q C 2.337 178.351 176.000 0.024 0.000 0.976 92 Q CA 1.410 57.223 55.803 0.017 0.000 0.858 92 Q CB -0.473 28.278 28.738 0.022 0.000 0.907 92 Q HN 0.865 nan 8.270 nan 0.000 0.433 93 I N -3.978 116.592 120.570 -0.001 0.000 3.875 93 I HA 0.371 4.553 4.170 0.020 0.000 0.329 93 I C 0.697 176.765 176.117 -0.082 0.000 1.295 93 I CA 0.397 61.680 61.300 -0.028 0.000 1.129 93 I CB -0.026 37.908 38.000 -0.109 0.000 1.008 93 I HN 0.130 nan 8.210 nan 0.000 0.413 94 G N 1.541 110.318 108.800 -0.037 0.000 2.198 94 G HA2 -0.295 3.677 3.960 0.020 0.000 0.257 94 G HA3 -0.295 3.677 3.960 0.020 0.000 0.257 94 G C 0.125 174.994 174.900 -0.053 0.000 1.042 94 G CA 0.080 45.161 45.100 -0.031 0.000 0.791 94 G HN 0.591 nan 8.290 nan 0.000 0.502 95 C N 1.860 121.124 119.300 -0.060 0.000 2.514 95 C HA 0.834 5.306 4.460 0.020 0.000 0.392 95 C C 1.154 176.125 174.990 -0.031 0.000 1.294 95 C CA 0.692 59.675 59.018 -0.058 0.000 1.957 95 C CB -0.290 27.413 27.740 -0.061 0.000 2.541 95 C HN 1.038 nan 8.230 nan 0.000 0.569 96 T N 4.484 119.023 114.554 -0.024 0.000 2.916 96 T HA 0.630 4.992 4.350 0.020 0.000 0.292 96 T C -0.786 173.916 174.700 0.004 0.000 1.055 96 T CA -0.799 61.295 62.100 -0.009 0.000 1.009 96 T CB 1.028 69.889 68.868 -0.011 0.000 1.118 96 T HN 0.588 nan 8.240 nan 0.000 0.497 97 L N 2.039 123.278 121.223 0.026 0.000 2.325 97 L HA 0.552 4.904 4.340 0.020 0.000 0.279 97 L C 0.123 177.044 176.870 0.086 0.000 1.054 97 L CA -0.802 54.078 54.840 0.067 0.000 0.804 97 L CB 0.892 43.015 42.059 0.107 0.000 1.200 97 L HN 0.682 nan 8.230 nan 0.000 0.436 98 N N 3.572 122.345 118.700 0.120 0.000 2.336 98 N HA 0.615 5.367 4.740 0.020 0.000 0.290 98 N C -1.274 174.360 175.510 0.207 0.000 1.058 98 N CA -0.332 52.762 53.050 0.073 0.000 0.865 98 N CB 2.754 41.250 38.487 0.015 0.000 1.581 98 N HN 0.398 nan 8.380 nan 0.000 0.480 99 F N 0.000 119.929 119.950 -0.035 0.000 2.286 99 F HA 0.000 4.538 4.527 0.018 0.000 0.279 99 F CA 0.000 57.978 58.000 -0.036 0.000 1.383 99 F CB 0.000 38.972 39.000 -0.046 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574