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 3ekt_1_B DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPI VTIRIGGQLK EALLDTGADD TVLEEMNLPG KWKPKMIVGI DATA SEQUENCE GGFVKVRQYD QIPIEICGHK AIGTVLVGPT PANIIGRNLL 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 0.000 177.312 177.300 0.021 0.000 1.155 1 P CA 0.000 63.121 63.100 0.035 0.000 0.800 1 P CB 0.000 31.721 31.700 0.036 0.000 0.726 2 Q N 0.911 120.727 119.800 0.026 0.000 2.348 2 Q HA 0.668 5.008 4.340 -0.001 0.000 0.265 2 Q C -1.143 174.875 176.000 0.030 0.000 0.998 2 Q CA -0.574 55.244 55.803 0.025 0.000 0.831 2 Q CB 0.822 29.579 28.738 0.032 0.000 1.251 2 Q HN 0.407 nan 8.270 nan 0.000 0.456 3 I N 4.319 124.902 120.570 0.022 0.000 2.339 3 I HA 0.271 4.441 4.170 -0.001 0.000 0.290 3 I C 0.535 176.666 176.117 0.024 0.000 0.994 3 I CA -0.713 60.602 61.300 0.025 0.000 1.191 3 I CB 1.639 39.645 38.000 0.010 0.000 1.343 3 I HN 0.719 nan 8.210 nan 0.000 0.458 4 T N 3.815 118.399 114.554 0.051 0.000 2.824 4 T HA 0.508 4.858 4.350 -0.001 0.000 0.277 4 T C 0.428 175.117 174.700 -0.018 0.000 0.975 4 T CA -0.620 61.501 62.100 0.036 0.000 0.966 4 T CB 1.430 70.401 68.868 0.171 0.000 1.054 4 T HN 0.497 nan 8.240 nan 0.000 0.533 5 L N -0.392 120.726 121.223 -0.175 0.000 3.014 5 L HA 0.335 4.675 4.340 -0.001 0.000 0.263 5 L C 1.046 177.774 176.870 -0.237 0.000 1.207 5 L CA -0.574 54.150 54.840 -0.195 0.000 1.017 5 L CB -0.150 41.771 42.059 -0.231 0.000 1.360 5 L HN 0.757 nan 8.230 nan 0.000 0.560 6 W N 1.640 122.936 121.300 -0.007 0.000 2.425 6 W HA -0.073 4.586 4.660 -0.001 0.000 0.277 6 W C 1.553 178.068 176.519 -0.007 0.000 1.231 6 W CA 0.737 58.078 57.345 -0.008 0.000 1.248 6 W CB -0.010 29.447 29.460 -0.005 0.000 1.117 6 W HN 0.058 nan 8.180 nan 0.000 0.568 7 K N 0.896 121.404 120.400 0.179 0.000 2.295 7 K HA 0.562 4.882 4.320 -0.001 0.000 0.239 7 K C -0.225 176.401 176.600 0.044 0.000 0.991 7 K CA -1.075 55.272 56.287 0.101 0.000 0.845 7 K CB 0.370 32.926 32.500 0.094 0.000 1.197 7 K HN -0.027 nan 8.250 nan 0.000 0.441 8 R N 1.926 122.443 120.500 0.028 0.000 2.522 8 R HA 0.108 4.447 4.340 -0.001 0.000 0.284 8 R C -1.888 174.418 176.300 0.009 0.000 1.032 8 R CA -1.198 54.907 56.100 0.009 0.000 1.049 8 R CB 0.380 30.684 30.300 0.007 0.000 0.956 8 R HN 0.500 nan 8.270 nan 0.000 0.422 9 P HA 0.086 nan 4.420 nan 0.000 0.237 9 P C -0.567 176.732 177.300 -0.001 0.000 1.788 9 P CA 0.169 63.269 63.100 -0.001 0.000 1.061 9 P CB 0.083 31.776 31.700 -0.012 0.000 1.967 10 I N 2.973 123.546 120.570 0.005 0.000 2.365 10 I HA 0.280 4.450 4.170 -0.001 0.000 0.291 10 I C 0.973 177.094 176.117 0.007 0.000 1.004 10 I CA -0.763 60.539 61.300 0.004 0.000 1.311 10 I CB 1.683 39.687 38.000 0.006 0.000 1.401 10 I HN 0.027 nan 8.210 nan 0.000 0.491 11 V N 2.507 122.424 119.914 0.005 0.000 3.141 11 V HA 0.661 4.781 4.120 -0.001 0.000 0.312 11 V C -0.075 176.024 176.094 0.009 0.000 1.157 11 V CA -0.677 61.628 62.300 0.009 0.000 1.041 11 V CB 1.773 33.600 31.823 0.007 0.000 1.071 11 V HN 0.695 nan 8.190 nan 0.000 0.441 12 T N 3.838 118.400 114.554 0.013 0.000 2.845 12 T HA 0.689 5.039 4.350 -0.001 0.000 0.288 12 T C -0.022 174.686 174.700 0.014 0.000 0.980 12 T CA 0.056 62.162 62.100 0.011 0.000 1.071 12 T CB 0.609 69.485 68.868 0.012 0.000 0.941 12 T HN 0.951 nan 8.240 nan 0.000 0.487 13 I N -1.376 119.198 120.570 0.008 0.000 2.846 13 I HA 0.957 5.126 4.170 -0.001 0.000 0.307 13 I C -0.179 175.940 176.117 0.003 0.000 1.053 13 I CA -1.584 59.721 61.300 0.008 0.000 1.050 13 I CB 1.784 39.785 38.000 0.003 0.000 1.239 13 I HN 0.567 nan 8.210 nan 0.000 0.439 14 R N 4.446 124.948 120.500 0.004 0.000 2.480 14 R HA 0.898 5.238 4.340 -0.001 0.000 0.306 14 R C -1.489 174.806 176.300 -0.008 0.000 0.958 14 R CA -0.541 55.557 56.100 -0.003 0.000 0.861 14 R CB 1.303 31.603 30.300 0.000 0.000 1.171 14 R HN 0.904 nan 8.270 nan 0.000 0.445 15 I N 0.479 121.038 120.570 -0.018 0.000 2.775 15 I HA 0.578 4.747 4.170 -0.001 0.000 0.295 15 I C 0.958 177.051 176.117 -0.040 0.000 1.287 15 I CA 0.067 61.349 61.300 -0.029 0.000 1.029 15 I CB 2.394 40.371 38.000 -0.037 0.000 1.282 15 I HN 1.130 nan 8.210 nan 0.000 0.426 16 G N 4.641 113.413 108.800 -0.045 0.000 2.416 16 G HA2 -0.097 3.862 3.960 -0.001 0.000 0.301 16 G HA3 -0.097 3.862 3.960 -0.001 0.000 0.301 16 G C 1.074 175.954 174.900 -0.033 0.000 0.985 16 G CA 0.813 45.884 45.100 -0.048 0.000 0.934 16 G HN 2.169 nan 8.290 nan 0.000 0.513 17 G N -2.186 106.600 108.800 -0.023 0.000 2.184 17 G HA2 -0.269 3.690 3.960 -0.001 0.000 0.264 17 G HA3 -0.269 3.690 3.960 -0.001 0.000 0.264 17 G C 0.271 175.161 174.900 -0.017 0.000 0.975 17 G CA 1.081 46.171 45.100 -0.017 0.000 0.642 17 G HN 1.128 nan 8.290 nan 0.000 0.536 18 Q N -0.518 119.269 119.800 -0.021 0.000 2.266 18 Q HA 0.691 5.030 4.340 -0.001 0.000 0.261 18 Q C 0.052 176.043 176.000 -0.015 0.000 0.985 18 Q CA -0.789 55.002 55.803 -0.019 0.000 0.873 18 Q CB 1.899 30.622 28.738 -0.026 0.000 1.306 18 Q HN 0.310 nan 8.270 nan 0.000 0.447 19 L N 2.632 123.849 121.223 -0.011 0.000 2.265 19 L HA 0.411 4.751 4.340 -0.001 0.000 0.288 19 L C -0.117 176.747 176.870 -0.009 0.000 1.058 19 L CA -0.052 54.783 54.840 -0.008 0.000 0.809 19 L CB 0.492 42.548 42.059 -0.004 0.000 1.179 19 L HN 0.442 nan 8.230 nan 0.000 0.429 20 K N 2.504 122.898 120.400 -0.009 0.000 2.395 20 K HA 0.562 4.882 4.320 -0.001 0.000 0.245 20 K C -1.034 175.563 176.600 -0.005 0.000 1.017 20 K CA -0.922 55.359 56.287 -0.010 0.000 0.852 20 K CB 2.391 34.882 32.500 -0.015 0.000 1.311 20 K HN 0.425 nan 8.250 nan 0.000 0.452 21 E N 0.155 120.352 120.200 -0.005 0.000 2.202 21 E HA 0.653 5.002 4.350 -0.001 0.000 0.272 21 E C -1.358 175.239 176.600 -0.004 0.000 0.951 21 E CA -0.798 55.600 56.400 -0.002 0.000 0.813 21 E CB 2.009 31.708 29.700 -0.001 0.000 1.151 21 E HN 0.584 nan 8.360 nan 0.000 0.398 22 A N 2.629 125.447 122.820 -0.003 0.000 2.606 22 A HA 0.523 4.842 4.320 -0.001 0.000 0.293 22 A C -1.572 176.009 177.584 -0.005 0.000 1.082 22 A CA -0.671 51.363 52.037 -0.005 0.000 0.685 22 A CB 1.043 20.039 19.000 -0.006 0.000 1.284 22 A HN 0.553 nan 8.150 nan 0.000 0.408 23 L N 1.469 122.688 121.223 -0.006 0.000 2.276 23 L HA 0.373 4.713 4.340 -0.001 0.000 0.286 23 L C -0.658 176.206 176.870 -0.010 0.000 1.061 23 L CA -0.557 54.279 54.840 -0.008 0.000 0.807 23 L CB 1.084 43.137 42.059 -0.009 0.000 1.177 23 L HN 0.625 nan 8.230 nan 0.000 0.429 24 L N 4.206 125.421 121.223 -0.013 0.000 2.385 24 L HA 0.153 4.493 4.340 -0.001 0.000 0.281 24 L C -0.301 176.558 176.870 -0.017 0.000 1.106 24 L CA 0.140 54.970 54.840 -0.017 0.000 0.856 24 L CB 0.128 42.174 42.059 -0.022 0.000 1.186 24 L HN 0.507 nan 8.230 nan 0.000 0.453 25 D N 1.948 122.339 120.400 -0.014 0.000 2.420 25 D HA 0.100 4.740 4.640 -0.001 0.000 0.255 25 D C 1.182 177.475 176.300 -0.012 0.000 1.185 25 D CA -0.378 53.613 54.000 -0.014 0.000 0.904 25 D CB 1.379 42.172 40.800 -0.012 0.000 1.102 25 D HN 0.564 nan 8.370 nan 0.000 0.534 26 T N -0.419 114.126 114.554 -0.014 0.000 3.007 26 T HA 0.014 4.364 4.350 -0.001 0.000 0.270 26 T C 1.725 176.420 174.700 -0.008 0.000 1.107 26 T CA 0.719 62.814 62.100 -0.009 0.000 1.118 26 T CB 0.065 68.928 68.868 -0.008 0.000 0.889 26 T HN 0.284 nan 8.240 nan 0.000 0.506 27 G N 0.674 109.467 108.800 -0.013 0.000 2.920 27 G HA2 0.479 4.439 3.960 -0.001 0.000 0.208 27 G HA3 0.479 4.439 3.960 -0.001 0.000 0.208 27 G C 0.450 175.346 174.900 -0.007 0.000 1.159 27 G CA 0.044 45.136 45.100 -0.012 0.000 0.784 27 G HN 0.823 nan 8.290 nan 0.000 0.535 28 A N 0.354 123.172 122.820 -0.004 0.000 2.276 28 A HA 0.537 4.857 4.320 -0.001 0.000 0.316 28 A C 0.690 178.278 177.584 0.007 0.000 1.229 28 A CA -0.491 51.547 52.037 0.002 0.000 0.851 28 A CB 0.922 19.923 19.000 0.002 0.000 1.165 28 A HN 0.036 nan 8.150 nan 0.000 0.513 29 D N 0.911 121.318 120.400 0.012 0.000 2.117 29 D HA -0.054 4.586 4.640 -0.001 0.000 0.198 29 D C -0.100 176.211 176.300 0.018 0.000 0.982 29 D CA 1.582 55.592 54.000 0.016 0.000 0.828 29 D CB 0.221 41.033 40.800 0.021 0.000 0.967 29 D HN 0.644 nan 8.370 nan 0.000 0.464 30 D N -0.301 120.112 120.400 0.021 0.000 2.433 30 D HA 0.209 4.848 4.640 -0.001 0.000 0.236 30 D C -0.337 175.976 176.300 0.022 0.000 1.026 30 D CA -0.326 53.689 54.000 0.026 0.000 0.884 30 D CB 1.703 42.523 40.800 0.034 0.000 1.384 30 D HN -0.250 nan 8.370 nan 0.000 0.477 31 T N 0.726 115.294 114.554 0.024 0.000 2.851 31 T HA 0.362 4.712 4.350 -0.001 0.000 0.298 31 T C 0.047 174.762 174.700 0.024 0.000 0.977 31 T CA -0.263 61.849 62.100 0.019 0.000 1.126 31 T CB 0.600 69.479 68.868 0.018 0.000 0.916 31 T HN 0.067 nan 8.240 nan 0.000 0.529 32 V N 5.466 125.389 119.914 0.015 0.000 2.525 32 V HA 0.491 4.611 4.120 -0.001 0.000 0.299 32 V C -0.377 175.718 176.094 0.003 0.000 1.034 32 V CA -0.873 61.435 62.300 0.015 0.000 0.863 32 V CB 1.573 33.405 31.823 0.015 0.000 0.999 32 V HN 0.714 nan 8.190 nan 0.000 0.423 33 L N 2.777 123.998 121.223 -0.003 0.000 2.342 33 L HA 0.609 4.949 4.340 -0.001 0.000 0.271 33 L C 0.404 177.261 176.870 -0.021 0.000 1.008 33 L CA -0.809 54.021 54.840 -0.016 0.000 0.818 33 L CB 2.319 44.361 42.059 -0.029 0.000 1.296 33 L HN 0.612 nan 8.230 nan 0.000 0.427 34 E N 0.691 120.878 120.200 -0.023 0.000 2.438 34 E HA -0.050 4.299 4.350 -0.001 0.000 0.261 34 E C -0.364 176.215 176.600 -0.036 0.000 1.103 34 E CA -0.169 56.216 56.400 -0.025 0.000 0.959 34 E CB 0.471 30.158 29.700 -0.021 0.000 0.958 34 E HN 0.338 nan 8.360 nan 0.000 0.447 35 E N 2.118 122.296 120.200 -0.037 0.000 2.652 35 E HA -0.067 4.282 4.350 -0.001 0.000 0.255 35 E C -0.665 175.901 176.600 -0.056 0.000 0.952 35 E CA 0.949 57.320 56.400 -0.049 0.000 0.947 35 E CB 0.036 29.711 29.700 -0.042 0.000 0.912 35 E HN 0.429 nan 8.360 nan 0.000 0.489 36 M N 1.621 121.175 119.600 -0.076 0.000 2.773 36 M HA 0.440 4.920 4.480 -0.001 0.000 0.270 36 M C -1.255 174.977 176.300 -0.114 0.000 1.238 36 M CA -0.876 54.373 55.300 -0.086 0.000 0.832 36 M CB 1.501 34.044 32.600 -0.095 0.000 1.672 36 M HN 0.158 nan 8.290 nan 0.000 0.480 37 N N 0.778 119.415 118.700 -0.105 0.000 2.434 37 N HA 0.697 5.437 4.740 -0.001 0.000 0.272 37 N C -1.591 173.810 175.510 -0.183 0.000 1.040 37 N CA -0.518 52.468 53.050 -0.107 0.000 0.956 37 N CB 1.406 39.862 38.487 -0.051 0.000 1.108 37 N HN 0.387 nan 8.380 nan 0.000 0.481 38 L N 2.831 123.877 121.223 -0.295 0.000 2.370 38 L HA 0.631 4.970 4.340 -0.001 0.000 0.266 38 L C -2.092 174.711 176.870 -0.112 0.000 1.002 38 L CA -1.925 52.687 54.840 -0.380 0.000 0.818 38 L CB 2.064 43.547 42.059 -0.961 0.000 1.325 38 L HN 0.374 nan 8.230 nan 0.000 0.418 39 P HA 0.490 nan 4.420 nan 0.000 0.281 39 P C -0.090 177.343 177.300 0.222 0.000 1.249 39 P CA 0.144 63.308 63.100 0.106 0.000 0.810 39 P CB 1.560 33.293 31.700 0.055 0.000 1.008 40 G N -0.887 108.047 108.800 0.223 0.000 2.610 40 G HA2 0.263 4.222 3.960 -0.001 0.000 0.304 40 G HA3 0.263 4.222 3.960 -0.001 0.000 0.304 40 G C -0.320 174.727 174.900 0.246 0.000 1.309 40 G CA -0.255 44.968 45.100 0.204 0.000 0.906 40 G HN 0.714 nan 8.290 nan 0.000 0.521 41 K N -0.231 120.245 120.400 0.127 0.000 2.219 41 K HA 0.664 4.983 4.320 -0.001 0.000 0.258 41 K C 0.407 177.007 176.600 0.001 0.000 1.008 41 K CA 0.886 57.173 56.287 0.001 0.000 0.928 41 K CB 0.508 32.968 32.500 -0.066 0.000 0.983 41 K HN 1.982 nan 8.250 nan 0.000 0.484 42 W N -2.179 118.959 121.300 -0.271 0.000 3.167 42 W HA 0.696 5.356 4.660 -0.000 0.000 0.324 42 W C -0.580 175.780 176.519 -0.266 0.000 1.230 42 W CA -0.813 56.247 57.345 -0.475 0.000 1.184 42 W CB 0.378 29.213 29.460 -1.041 0.000 1.414 42 W HN 0.866 nan 8.180 nan 0.000 0.551 43 K N 2.722 123.146 120.400 0.041 0.000 2.259 43 K HA 0.694 5.014 4.320 -0.001 0.000 0.249 43 K C -2.884 173.877 176.600 0.268 0.000 0.942 43 K CA -1.708 54.573 56.287 -0.011 0.000 0.816 43 K CB 0.938 33.413 32.500 -0.042 0.000 1.155 43 K HN 0.359 nan 8.250 nan 0.000 0.428 44 P HA 0.218 nan 4.420 nan 0.000 0.271 44 P C -1.008 176.363 177.300 0.119 0.000 1.216 44 P CA -0.018 63.239 63.100 0.261 0.000 0.771 44 P CB 0.771 32.593 31.700 0.204 0.000 0.864 45 K N 2.962 123.421 120.400 0.097 0.000 2.435 45 K HA 0.566 4.886 4.320 -0.001 0.000 0.251 45 K C -0.814 175.815 176.600 0.049 0.000 0.954 45 K CA -0.881 55.441 56.287 0.059 0.000 0.820 45 K CB 1.718 34.254 32.500 0.060 0.000 1.292 45 K HN 0.411 nan 8.250 nan 0.000 0.436 46 M N 4.775 124.395 119.600 0.034 0.000 2.436 46 M HA 0.461 4.941 4.480 -0.001 0.000 0.331 46 M C -0.272 176.080 176.300 0.087 0.000 1.135 46 M CA -0.927 54.401 55.300 0.048 0.000 0.987 46 M CB 1.508 34.099 32.600 -0.014 0.000 1.687 46 M HN 0.593 nan 8.290 nan 0.000 0.445 47 I N -0.240 120.409 120.570 0.131 0.000 3.145 47 I HA 0.858 5.028 4.170 -0.001 0.000 0.313 47 I C -1.322 174.923 176.117 0.213 0.000 1.122 47 I CA -1.066 60.319 61.300 0.143 0.000 0.987 47 I CB 2.245 40.295 38.000 0.084 0.000 1.236 47 I HN 0.435 nan 8.210 nan 0.000 0.453 48 V N 1.564 121.563 119.914 0.143 0.000 2.735 48 V HA 0.978 5.097 4.120 -0.001 0.000 0.310 48 V C -0.071 176.002 176.094 -0.035 0.000 1.061 48 V CA 0.227 62.539 62.300 0.020 0.000 0.913 48 V CB 1.684 33.460 31.823 -0.079 0.000 1.005 48 V HN 1.165 nan 8.190 nan 0.000 0.428 49 G N 3.568 112.317 108.800 -0.085 0.000 2.827 49 G HA2 0.418 4.378 3.960 -0.001 0.000 0.296 49 G HA3 0.418 4.378 3.960 -0.001 0.000 0.296 49 G C 0.410 175.256 174.900 -0.091 0.000 1.362 49 G CA -0.248 44.814 45.100 -0.064 0.000 0.809 49 G HN 0.696 nan 8.290 nan 0.000 0.522 50 I N 0.374 120.905 120.570 -0.066 0.000 2.248 50 I HA -0.138 4.032 4.170 -0.001 0.000 0.248 50 I C 2.445 178.515 176.117 -0.079 0.000 1.107 50 I CA 1.990 63.249 61.300 -0.067 0.000 1.373 50 I CB 0.151 38.123 38.000 -0.047 0.000 1.055 50 I HN 0.519 nan 8.210 nan 0.000 0.418 51 G N -0.423 108.334 108.800 -0.071 0.000 3.284 51 G HA2 0.471 4.431 3.960 -0.001 0.000 0.236 51 G HA3 0.471 4.431 3.960 -0.001 0.000 0.236 51 G C 0.517 175.364 174.900 -0.088 0.000 1.158 51 G CA 0.450 45.511 45.100 -0.065 0.000 0.774 51 G HN 0.662 nan 8.290 nan 0.000 0.545 52 G N -0.511 108.195 108.800 -0.157 0.000 2.396 52 G HA2 -0.024 3.935 3.960 -0.001 0.000 0.254 52 G HA3 -0.024 3.935 3.960 -0.001 0.000 0.254 52 G C -0.537 174.208 174.900 -0.259 0.000 1.248 52 G CA -1.080 43.860 45.100 -0.266 0.000 1.033 52 G HN 0.224 nan 8.290 nan 0.000 0.502 53 F N -0.136 119.816 119.950 0.003 0.000 2.389 53 F HA 0.591 5.118 4.527 -0.000 0.000 0.337 53 F C 0.898 176.700 175.800 0.004 0.000 1.112 53 F CA -0.435 57.567 58.000 0.004 0.000 1.192 53 F CB 1.816 40.820 39.000 0.006 0.000 1.185 53 F HN 0.275 nan 8.300 nan 0.000 0.552 54 V N 1.754 121.796 119.914 0.212 0.000 2.686 54 V HA 0.542 4.662 4.120 -0.001 0.000 0.306 54 V C -0.181 175.969 176.094 0.093 0.000 1.065 54 V CA -1.291 61.077 62.300 0.113 0.000 0.894 54 V CB 1.415 33.278 31.823 0.066 0.000 1.004 54 V HN 0.732 nan 8.190 nan 0.000 0.424 55 K N 3.002 123.440 120.400 0.065 0.000 2.297 55 K HA 0.781 5.101 4.320 -0.001 0.000 0.286 55 K C -0.406 176.210 176.600 0.027 0.000 1.053 55 K CA 0.069 56.383 56.287 0.046 0.000 0.940 55 K CB 1.319 33.842 32.500 0.039 0.000 1.019 55 K HN 1.438 nan 8.250 nan 0.000 0.475 56 V N -1.433 118.497 119.914 0.027 0.000 3.160 56 V HA 0.728 4.848 4.120 -0.001 0.000 0.310 56 V C -0.626 175.463 176.094 -0.009 0.000 1.181 56 V CA -1.473 60.828 62.300 0.002 0.000 1.047 56 V CB 2.098 33.935 31.823 0.022 0.000 1.068 56 V HN 0.827 nan 8.190 nan 0.000 0.441 57 R N 1.591 122.042 120.500 -0.082 0.000 2.294 57 R HA 0.494 4.833 4.340 -0.001 0.000 0.319 57 R C -0.700 175.596 176.300 -0.006 0.000 0.984 57 R CA -0.445 55.563 56.100 -0.153 0.000 0.861 57 R CB 1.815 31.729 30.300 -0.644 0.000 1.104 57 R HN 0.896 nan 8.270 nan 0.000 0.451 58 Q N 3.453 123.281 119.800 0.046 0.000 2.303 58 Q HA 0.226 4.566 4.340 -0.001 0.000 0.257 58 Q C -1.455 174.544 176.000 -0.002 0.000 0.941 58 Q CA -0.472 55.376 55.803 0.075 0.000 0.931 58 Q CB 0.757 29.542 28.738 0.078 0.000 1.215 58 Q HN 0.487 nan 8.270 nan 0.000 0.437 59 Y N 1.985 122.352 120.300 0.111 0.000 2.377 59 Y HA 0.389 4.938 4.550 -0.001 0.000 0.339 59 Y C -0.223 175.720 175.900 0.072 0.000 1.011 59 Y CA -0.856 57.311 58.100 0.112 0.000 1.093 59 Y CB 1.605 40.117 38.460 0.085 0.000 1.201 59 Y HN 0.577 nan 8.280 nan 0.000 0.455 60 D N 1.673 122.198 120.400 0.208 0.000 2.299 60 D HA 0.193 4.832 4.640 -0.001 0.000 0.243 60 D C -0.473 175.893 176.300 0.110 0.000 0.982 60 D CA -0.400 53.676 54.000 0.126 0.000 0.924 60 D CB 1.295 42.145 40.800 0.083 0.000 1.238 60 D HN 0.479 nan 8.370 nan 0.000 0.484 61 Q N 0.180 120.026 119.800 0.076 0.000 2.435 61 Q HA -0.171 4.169 4.340 -0.001 0.000 0.312 61 Q C -0.535 175.500 176.000 0.058 0.000 1.333 61 Q CA 0.666 56.504 55.803 0.059 0.000 0.883 61 Q CB -1.162 27.607 28.738 0.051 0.000 1.170 61 Q HN 0.398 nan 8.270 nan 0.000 0.443 62 I N 1.541 122.145 120.570 0.057 0.000 2.315 62 I HA 0.269 4.439 4.170 -0.001 0.000 0.291 62 I C -1.825 174.305 176.117 0.021 0.000 1.006 62 I CA -2.425 58.896 61.300 0.036 0.000 1.265 62 I CB 0.890 38.904 38.000 0.023 0.000 1.387 62 I HN -0.105 nan 8.210 nan 0.000 0.475 63 P HA 0.374 nan 4.420 nan 0.000 0.271 63 P C -0.535 176.768 177.300 0.005 0.000 1.216 63 P CA -0.086 63.021 63.100 0.011 0.000 0.771 63 P CB 1.100 32.806 31.700 0.009 0.000 0.864 64 I N 0.487 121.063 120.570 0.010 0.000 2.722 64 I HA 0.302 4.471 4.170 -0.001 0.000 0.292 64 I C -1.066 175.063 176.117 0.019 0.000 1.267 64 I CA -0.778 60.527 61.300 0.008 0.000 1.036 64 I CB 2.085 40.089 38.000 0.006 0.000 1.281 64 I HN 0.188 nan 8.210 nan 0.000 0.423 65 E N 7.338 127.549 120.200 0.019 0.000 2.175 65 E HA 0.561 4.910 4.350 -0.001 0.000 0.278 65 E C -1.401 175.223 176.600 0.039 0.000 0.969 65 E CA -0.704 55.717 56.400 0.033 0.000 0.796 65 E CB 1.528 31.243 29.700 0.025 0.000 1.104 65 E HN 0.520 nan 8.360 nan 0.000 0.395 66 I N 4.166 124.775 120.570 0.065 0.000 2.439 66 I HA 0.144 4.314 4.170 -0.001 0.000 0.283 66 I C -0.072 176.101 176.117 0.093 0.000 1.023 66 I CA -0.724 60.608 61.300 0.053 0.000 1.100 66 I CB 1.528 39.543 38.000 0.025 0.000 1.238 66 I HN 0.748 nan 8.210 nan 0.000 0.445 67 C N 5.708 125.053 119.300 0.075 0.000 4.114 67 C HA -0.197 4.263 4.460 -0.001 0.000 0.300 67 C C 1.602 176.716 174.990 0.205 0.000 1.423 67 C CA 0.905 59.984 59.018 0.101 0.000 2.034 67 C CB -2.227 25.550 27.740 0.062 0.000 1.299 67 C HN 1.345 nan 8.230 nan 0.000 0.727 68 G N -0.406 108.481 108.800 0.145 0.000 2.195 68 G HA2 -0.208 3.751 3.960 -0.001 0.000 0.246 68 G HA3 -0.208 3.751 3.960 -0.001 0.000 0.246 68 G C -0.333 174.566 174.900 -0.002 0.000 0.984 68 G CA 0.607 45.749 45.100 0.070 0.000 0.633 68 G HN 1.061 nan 8.290 nan 0.000 0.525 69 H N 1.098 120.170 119.070 0.003 0.000 2.488 69 H HA 0.675 5.231 4.556 -0.001 0.000 0.322 69 H C 0.571 175.901 175.328 0.003 0.000 1.078 69 H CA 0.443 56.493 56.048 0.004 0.000 1.260 69 H CB 1.189 30.954 29.762 0.005 0.000 1.425 69 H HN 0.622 nan 8.280 nan 0.000 0.471 70 K N 1.579 122.026 120.400 0.078 0.000 2.205 70 K HA 0.793 5.112 4.320 -0.001 0.000 0.279 70 K C -0.201 176.433 176.600 0.056 0.000 1.027 70 K CA -0.141 56.175 56.287 0.050 0.000 0.932 70 K CB 0.679 33.191 32.500 0.020 0.000 1.032 70 K HN 0.845 nan 8.250 nan 0.000 0.466 71 A N 1.411 124.258 122.820 0.044 0.000 2.566 71 A HA 0.896 5.216 4.320 -0.001 0.000 0.292 71 A C -1.184 176.417 177.584 0.028 0.000 1.112 71 A CA -0.676 51.383 52.037 0.038 0.000 0.707 71 A CB 1.168 20.191 19.000 0.038 0.000 1.302 71 A HN 0.715 nan 8.150 nan 0.000 0.409 72 I N 0.476 121.062 120.570 0.027 0.000 2.499 72 I HA 0.691 4.860 4.170 -0.001 0.000 0.288 72 I C 0.455 176.590 176.117 0.030 0.000 1.048 72 I CA -0.130 61.186 61.300 0.027 0.000 1.062 72 I CB 2.347 40.363 38.000 0.026 0.000 1.238 72 I HN 1.039 nan 8.210 nan 0.000 0.426 73 G N 2.992 111.813 108.800 0.034 0.000 2.428 73 G HA2 0.325 4.285 3.960 -0.001 0.000 0.304 73 G HA3 0.325 4.285 3.960 -0.001 0.000 0.304 73 G C -1.350 173.581 174.900 0.051 0.000 1.303 73 G CA -0.525 44.598 45.100 0.039 0.000 0.825 73 G HN 0.331 nan 8.290 nan 0.000 0.484 74 T N 0.190 114.777 114.554 0.056 0.000 2.884 74 T HA 0.522 4.872 4.350 -0.001 0.000 0.298 74 T C -0.254 174.491 174.700 0.076 0.000 0.998 74 T CA 0.053 62.198 62.100 0.076 0.000 1.124 74 T CB 1.281 70.190 68.868 0.068 0.000 0.931 74 T HN 0.567 nan 8.240 nan 0.000 0.531 75 V N 4.978 124.958 119.914 0.109 0.000 2.531 75 V HA 0.435 4.555 4.120 -0.001 0.000 0.301 75 V C -0.290 175.894 176.094 0.151 0.000 1.034 75 V CA -0.865 61.491 62.300 0.093 0.000 0.865 75 V CB 1.674 33.524 31.823 0.044 0.000 0.995 75 V HN 0.705 nan 8.190 nan 0.000 0.424 76 L N 4.996 126.280 121.223 0.102 0.000 2.322 76 L HA 0.754 5.094 4.340 -0.001 0.000 0.279 76 L C -0.682 176.232 176.870 0.074 0.000 1.036 76 L CA -0.812 54.091 54.840 0.105 0.000 0.807 76 L CB 1.866 43.965 42.059 0.066 0.000 1.226 76 L HN 0.333 nan 8.230 nan 0.000 0.433 77 V N 1.345 121.305 119.914 0.076 0.000 2.588 77 V HA 0.961 5.080 4.120 -0.001 0.000 0.304 77 V C 0.228 176.311 176.094 -0.019 0.000 1.042 77 V CA -0.299 62.013 62.300 0.019 0.000 0.877 77 V CB 1.544 33.379 31.823 0.020 0.000 0.996 77 V HN 1.022 nan 8.190 nan 0.000 0.425 78 G N 4.501 113.286 108.800 -0.026 0.000 2.321 78 G HA2 0.423 4.383 3.960 -0.001 0.000 0.296 78 G HA3 0.423 4.383 3.960 -0.001 0.000 0.296 78 G C -3.173 171.716 174.900 -0.018 0.000 1.287 78 G CA -0.497 44.587 45.100 -0.028 0.000 0.846 78 G HN 0.419 nan 8.290 nan 0.000 0.508 79 P HA 0.201 nan 4.420 nan 0.000 0.225 79 P C 0.220 177.517 177.300 -0.004 0.000 1.768 79 P CA 0.290 63.385 63.100 -0.008 0.000 0.943 79 P CB -0.086 31.612 31.700 -0.004 0.000 1.936 80 T N 1.671 116.222 114.554 -0.005 0.000 2.889 80 T HA 0.323 4.673 4.350 -0.001 0.000 0.291 80 T C -1.502 173.194 174.700 -0.007 0.000 0.995 80 T CA -1.948 60.150 62.100 -0.004 0.000 1.092 80 T CB 0.701 69.567 68.868 -0.003 0.000 0.954 80 T HN -0.002 nan 8.240 nan 0.000 0.506 81 P HA 0.328 nan 4.420 nan 0.000 0.245 81 P C -0.544 176.752 177.300 -0.007 0.000 1.212 81 P CA 0.055 63.151 63.100 -0.007 0.000 0.774 81 P CB 0.163 31.858 31.700 -0.007 0.000 0.999 82 A N -0.323 122.492 122.820 -0.008 0.000 2.566 82 A HA 0.458 4.778 4.320 -0.001 0.000 0.297 82 A C -0.973 176.606 177.584 -0.008 0.000 1.059 82 A CA -0.715 51.317 52.037 -0.008 0.000 0.691 82 A CB 0.713 19.709 19.000 -0.007 0.000 1.282 82 A HN -0.196 nan 8.150 nan 0.000 0.401 83 N N 1.477 120.172 118.700 -0.009 0.000 2.475 83 N HA 0.415 5.155 4.740 -0.001 0.000 0.267 83 N C -0.346 175.160 175.510 -0.007 0.000 1.169 83 N CA 0.364 53.409 53.050 -0.009 0.000 0.947 83 N CB 0.851 39.332 38.487 -0.011 0.000 1.061 83 N HN 0.800 nan 8.380 nan 0.000 0.466 84 I N -0.275 120.292 120.570 -0.005 0.000 2.545 84 I HA 0.500 4.670 4.170 -0.001 0.000 0.292 84 I C -1.029 175.086 176.117 -0.002 0.000 1.040 84 I CA -0.921 60.377 61.300 -0.004 0.000 1.068 84 I CB 1.640 39.638 38.000 -0.004 0.000 1.251 84 I HN 0.096 nan 8.210 nan 0.000 0.424 85 I N 5.970 126.538 120.570 -0.004 0.000 2.307 85 I HA 0.480 4.649 4.170 -0.001 0.000 0.289 85 I C 0.894 177.010 176.117 -0.003 0.000 1.021 85 I CA -0.047 61.251 61.300 -0.003 0.000 1.224 85 I CB 0.367 38.363 38.000 -0.007 0.000 1.376 85 I HN 0.879 nan 8.210 nan 0.000 0.470 86 G N 5.563 114.364 108.800 0.003 0.000 2.557 86 G HA2 0.378 4.338 3.960 -0.001 0.000 0.302 86 G HA3 0.378 4.338 3.960 -0.001 0.000 0.302 86 G C 0.863 175.766 174.900 0.004 0.000 1.311 86 G CA -0.533 44.569 45.100 0.004 0.000 1.030 86 G HN 0.566 nan 8.290 nan 0.000 0.509 87 R N 0.128 120.631 120.500 0.005 0.000 2.127 87 R HA -0.137 4.202 4.340 -0.001 0.000 0.238 87 R C 2.363 178.668 176.300 0.007 0.000 1.134 87 R CA 1.463 57.565 56.100 0.004 0.000 0.975 87 R CB -0.157 30.147 30.300 0.006 0.000 0.865 87 R HN 0.710 nan 8.270 nan 0.000 0.447 88 N N 1.003 119.710 118.700 0.012 0.000 2.289 88 N HA -0.182 4.558 4.740 -0.001 0.000 0.184 88 N C 1.508 177.026 175.510 0.014 0.000 1.016 88 N CA 1.353 54.412 53.050 0.016 0.000 0.872 88 N CB -0.125 38.375 38.487 0.022 0.000 0.973 88 N HN 0.302 nan 8.380 nan 0.000 0.433 89 L N -0.188 121.042 121.223 0.011 0.000 2.425 89 L HA 0.226 4.565 4.340 -0.001 0.000 0.215 89 L C 2.376 179.245 176.870 -0.001 0.000 1.065 89 L CA -0.018 54.827 54.840 0.009 0.000 0.842 89 L CB -0.069 41.995 42.059 0.010 0.000 1.033 89 L HN -0.022 nan 8.230 nan 0.000 0.474 90 L N 0.198 121.416 121.223 -0.007 0.000 2.042 90 L HA -0.217 4.122 4.340 -0.001 0.000 0.210 90 L C 2.802 179.661 176.870 -0.018 0.000 1.076 90 L CA 2.062 56.891 54.840 -0.019 0.000 0.749 90 L CB -1.063 40.985 42.059 -0.017 0.000 0.893 90 L HN 0.447 nan 8.230 nan 0.000 0.432 91 T N -3.704 110.846 114.554 -0.006 0.000 2.833 91 T HA -0.198 4.151 4.350 -0.001 0.000 0.269 91 T C 1.834 176.535 174.700 0.002 0.000 1.054 91 T CA 0.787 62.886 62.100 -0.002 0.000 1.135 91 T CB -0.233 68.638 68.868 0.004 0.000 0.869 91 T HN 0.243 nan 8.240 nan 0.000 0.466 92 Q N 1.410 121.214 119.800 0.006 0.000 2.226 92 Q HA 0.079 4.418 4.340 -0.001 0.000 0.204 92 Q C 2.334 178.348 176.000 0.023 0.000 0.975 92 Q CA 1.160 56.973 55.803 0.017 0.000 0.866 92 Q CB -0.459 28.291 28.738 0.021 0.000 0.915 92 Q HN 0.913 nan 8.270 nan 0.000 0.440 93 I N -4.486 116.084 120.570 -0.001 0.000 3.904 93 I HA 0.417 4.587 4.170 -0.001 0.000 0.333 93 I C 0.663 176.750 176.117 -0.049 0.000 1.361 93 I CA 0.390 61.678 61.300 -0.020 0.000 1.116 93 I CB 0.019 37.946 38.000 -0.122 0.000 1.028 93 I HN 0.100 nan 8.210 nan 0.000 0.398 94 G N 1.673 110.460 108.800 -0.020 0.000 2.182 94 G HA2 -0.289 3.671 3.960 -0.001 0.000 0.248 94 G HA3 -0.289 3.671 3.960 -0.001 0.000 0.248 94 G C 0.090 174.968 174.900 -0.036 0.000 1.042 94 G CA 0.080 45.171 45.100 -0.015 0.000 0.775 94 G HN 0.589 nan 8.290 nan 0.000 0.501 95 C N 1.771 121.044 119.300 -0.046 0.000 2.435 95 C HA 0.877 5.337 4.460 -0.001 0.000 0.375 95 C C 1.076 176.052 174.990 -0.023 0.000 1.281 95 C CA 0.729 59.719 59.018 -0.047 0.000 1.963 95 C CB -0.053 27.653 27.740 -0.057 0.000 2.490 95 C HN 1.126 nan 8.230 nan 0.000 0.557 96 T N 4.362 118.907 114.554 -0.017 0.000 2.896 96 T HA 0.628 4.978 4.350 -0.001 0.000 0.297 96 T C -0.846 173.859 174.700 0.008 0.000 1.108 96 T CA -0.786 61.311 62.100 -0.004 0.000 1.004 96 T CB 0.954 69.817 68.868 -0.008 0.000 1.159 96 T HN 0.599 nan 8.240 nan 0.000 0.499 97 L N 1.953 123.192 121.223 0.027 0.000 2.343 97 L HA 0.584 4.923 4.340 -0.001 0.000 0.275 97 L C 0.209 177.119 176.870 0.067 0.000 1.056 97 L CA -0.849 54.031 54.840 0.066 0.000 0.804 97 L CB 0.926 43.050 42.059 0.109 0.000 1.203 97 L HN 0.683 nan 8.230 nan 0.000 0.440 98 N N 2.976 121.737 118.700 0.101 0.000 2.336 98 N HA 0.611 5.351 4.740 -0.001 0.000 0.290 98 N C -1.304 174.304 175.510 0.164 0.000 1.058 98 N CA -0.325 52.747 53.050 0.036 0.000 0.865 98 N CB 2.811 41.302 38.487 0.006 0.000 1.581 98 N HN 0.440 nan 8.380 nan 0.000 0.480 99 F N 0.000 119.939 119.950 -0.018 0.000 2.286 99 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 99 F CA 0.000 57.989 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