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 2hb3_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTIKIGGQLK EALLDTGADD TVIEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QIIIEIAGHK AIGTVLVGPT PVNIIGRNLL TQIGATLNF 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 0.000 177.305 177.300 0.008 0.000 1.155 1 P CA 0.000 63.114 63.100 0.023 0.000 0.800 1 P CB 0.000 31.718 31.700 0.029 0.000 0.726 2 Q N 1.036 120.843 119.800 0.012 0.000 2.368 2 Q HA 0.609 4.956 4.340 0.011 0.000 0.263 2 Q C -1.008 175.000 176.000 0.014 0.000 1.009 2 Q CA -0.561 55.247 55.803 0.009 0.000 0.818 2 Q CB 0.712 29.457 28.738 0.012 0.000 1.239 2 Q HN 0.370 nan 8.270 nan 0.000 0.464 3 I N 4.147 124.720 120.570 0.005 0.000 2.339 3 I HA 0.259 4.436 4.170 0.011 0.000 0.290 3 I C 0.627 176.743 176.117 -0.003 0.000 0.994 3 I CA -0.696 60.610 61.300 0.010 0.000 1.191 3 I CB 1.594 39.597 38.000 0.004 0.000 1.343 3 I HN 0.660 nan 8.210 nan 0.000 0.458 4 T N 3.606 118.168 114.554 0.012 0.000 2.816 4 T HA 0.463 4.820 4.350 0.011 0.000 0.282 4 T C 0.462 175.133 174.700 -0.049 0.000 0.993 4 T CA -0.610 61.467 62.100 -0.038 0.000 0.994 4 T CB 1.363 70.232 68.868 0.001 0.000 1.025 4 T HN 0.489 nan 8.240 nan 0.000 0.529 5 L N -0.299 120.824 121.223 -0.167 0.000 2.910 5 L HA 0.329 4.676 4.340 0.011 0.000 0.252 5 L C 1.215 178.041 176.870 -0.072 0.000 1.195 5 L CA -0.544 54.226 54.840 -0.117 0.000 1.003 5 L CB -0.204 41.765 42.059 -0.150 0.000 1.328 5 L HN 0.773 nan 8.230 nan 0.000 0.540 6 W N 1.858 123.154 121.300 -0.007 0.000 2.374 6 W HA -0.118 4.548 4.660 0.011 0.000 0.288 6 W C 1.328 177.842 176.519 -0.008 0.000 1.218 6 W CA 0.434 57.775 57.345 -0.008 0.000 1.245 6 W CB 0.222 29.679 29.460 -0.005 0.000 1.126 6 W HN 0.126 nan 8.180 nan 0.000 0.545 7 K N -0.354 120.177 120.400 0.218 0.000 2.395 7 K HA 0.523 4.849 4.320 0.011 0.000 0.245 7 K C -0.260 176.382 176.600 0.069 0.000 1.017 7 K CA -1.035 55.326 56.287 0.123 0.000 0.852 7 K CB 1.001 33.561 32.500 0.101 0.000 1.311 7 K HN -0.288 nan 8.250 nan 0.000 0.452 8 R N 1.363 121.890 120.500 0.045 0.000 2.538 8 R HA 0.050 4.397 4.340 0.011 0.000 0.282 8 R C -1.925 174.389 176.300 0.023 0.000 1.009 8 R CA -1.112 55.003 56.100 0.025 0.000 1.063 8 R CB 0.019 30.329 30.300 0.017 0.000 0.945 8 R HN 0.486 nan 8.270 nan 0.000 0.414 9 P HA 0.086 nan 4.420 nan 0.000 0.238 9 P C -0.680 176.625 177.300 0.008 0.000 1.794 9 P CA 0.162 63.268 63.100 0.010 0.000 1.088 9 P CB 0.134 31.833 31.700 -0.001 0.000 1.923 10 L N 3.382 124.613 121.223 0.013 0.000 2.312 10 L HA 0.492 4.838 4.340 0.011 0.000 0.281 10 L C 0.867 177.744 176.870 0.013 0.000 1.070 10 L CA -0.760 54.086 54.840 0.010 0.000 0.805 10 L CB 1.585 43.651 42.059 0.012 0.000 1.174 10 L HN 0.136 nan 8.230 nan 0.000 0.434 11 V N -0.785 119.136 119.914 0.011 0.000 3.102 11 V HA 0.597 4.724 4.120 0.011 0.000 0.312 11 V C -0.122 175.980 176.094 0.014 0.000 1.135 11 V CA -0.696 61.614 62.300 0.015 0.000 1.022 11 V CB 1.879 33.713 31.823 0.018 0.000 1.056 11 V HN 0.626 nan 8.190 nan 0.000 0.436 12 T N 3.935 118.500 114.554 0.018 0.000 2.817 12 T HA 0.666 5.023 4.350 0.011 0.000 0.293 12 T C -0.011 174.700 174.700 0.017 0.000 0.964 12 T CA 0.166 62.275 62.100 0.014 0.000 1.085 12 T CB 0.442 69.318 68.868 0.014 0.000 0.921 12 T HN 0.950 nan 8.240 nan 0.000 0.502 13 I N -0.237 120.339 120.570 0.010 0.000 2.846 13 I HA 0.768 4.945 4.170 0.011 0.000 0.307 13 I C -0.674 175.444 176.117 0.003 0.000 1.053 13 I CA -1.245 60.061 61.300 0.010 0.000 1.050 13 I CB 2.198 40.201 38.000 0.005 0.000 1.239 13 I HN 0.349 nan 8.210 nan 0.000 0.439 14 K N 5.332 125.733 120.400 0.002 0.000 2.413 14 K HA 0.684 5.011 4.320 0.011 0.000 0.257 14 K C -1.799 174.795 176.600 -0.011 0.000 0.946 14 K CA -0.703 55.581 56.287 -0.006 0.000 0.823 14 K CB 2.074 34.571 32.500 -0.004 0.000 1.109 14 K HN 0.823 nan 8.250 nan 0.000 0.427 15 I N 2.611 123.169 120.570 -0.021 0.000 2.607 15 I HA 0.348 4.525 4.170 0.011 0.000 0.290 15 I C 0.281 176.371 176.117 -0.045 0.000 1.129 15 I CA 0.042 61.323 61.300 -0.033 0.000 1.042 15 I CB 1.763 39.739 38.000 -0.039 0.000 1.242 15 I HN 0.874 nan 8.210 nan 0.000 0.421 16 G N 4.651 113.421 108.800 -0.051 0.000 2.283 16 G HA2 -0.138 3.828 3.960 0.011 0.000 0.280 16 G HA3 -0.138 3.828 3.960 0.011 0.000 0.280 16 G C 1.041 175.917 174.900 -0.040 0.000 1.029 16 G CA 0.534 45.599 45.100 -0.058 0.000 0.840 16 G HN 2.103 nan 8.290 nan 0.000 0.505 17 G N -2.121 106.662 108.800 -0.029 0.000 2.179 17 G HA2 -0.246 3.720 3.960 0.011 0.000 0.260 17 G HA3 -0.246 3.720 3.960 0.011 0.000 0.260 17 G C 0.202 175.089 174.900 -0.020 0.000 0.977 17 G CA 1.122 46.209 45.100 -0.021 0.000 0.641 17 G HN 1.231 nan 8.290 nan 0.000 0.533 18 Q N -0.437 119.349 119.800 -0.024 0.000 2.312 18 Q HA 0.695 5.041 4.340 0.011 0.000 0.263 18 Q C -0.058 175.932 176.000 -0.018 0.000 0.995 18 Q CA -0.791 54.999 55.803 -0.022 0.000 0.853 18 Q CB 1.990 30.711 28.738 -0.028 0.000 1.300 18 Q HN 0.328 nan 8.270 nan 0.000 0.448 19 L N 2.525 123.741 121.223 -0.013 0.000 2.276 19 L HA 0.467 4.814 4.340 0.011 0.000 0.286 19 L C -0.123 176.742 176.870 -0.010 0.000 1.061 19 L CA -0.109 54.726 54.840 -0.009 0.000 0.807 19 L CB 0.543 42.598 42.059 -0.006 0.000 1.177 19 L HN 0.427 nan 8.230 nan 0.000 0.429 20 K N 2.086 122.481 120.400 -0.008 0.000 2.480 20 K HA 0.495 4.822 4.320 0.011 0.000 0.258 20 K C -1.160 175.438 176.600 -0.003 0.000 0.990 20 K CA -1.053 55.229 56.287 -0.008 0.000 0.857 20 K CB 2.276 34.769 32.500 -0.013 0.000 1.384 20 K HN 0.319 nan 8.250 nan 0.000 0.446 21 E N 0.748 120.946 120.200 -0.003 0.000 2.231 21 E HA 0.592 4.949 4.350 0.011 0.000 0.277 21 E C -1.084 175.516 176.600 -0.001 0.000 0.999 21 E CA -0.484 55.917 56.400 0.000 0.000 0.827 21 E CB 1.929 31.630 29.700 0.001 0.000 1.101 21 E HN 0.660 nan 8.360 nan 0.000 0.393 22 A N 2.353 125.173 122.820 0.001 0.000 2.587 22 A HA 0.522 4.848 4.320 0.011 0.000 0.293 22 A C -1.474 176.110 177.584 -0.000 0.000 1.087 22 A CA -0.703 51.333 52.037 -0.001 0.000 0.692 22 A CB 1.170 20.169 19.000 -0.002 0.000 1.291 22 A HN 0.408 nan 8.150 nan 0.000 0.407 23 L N 1.339 122.560 121.223 -0.003 0.000 2.290 23 L HA 0.468 4.815 4.340 0.011 0.000 0.284 23 L C -0.458 176.409 176.870 -0.006 0.000 1.078 23 L CA -0.180 54.658 54.840 -0.003 0.000 0.815 23 L CB 0.622 42.678 42.059 -0.006 0.000 1.162 23 L HN 0.575 nan 8.230 nan 0.000 0.435 24 L N 4.918 126.137 121.223 -0.006 0.000 2.385 24 L HA 0.243 4.590 4.340 0.011 0.000 0.281 24 L C -0.387 176.476 176.870 -0.012 0.000 1.106 24 L CA -0.025 54.809 54.840 -0.010 0.000 0.856 24 L CB 0.235 42.286 42.059 -0.014 0.000 1.186 24 L HN 0.549 nan 8.230 nan 0.000 0.453 25 D N 1.869 122.262 120.400 -0.012 0.000 2.420 25 D HA 0.106 4.752 4.640 0.011 0.000 0.255 25 D C 1.178 177.471 176.300 -0.012 0.000 1.185 25 D CA -0.381 53.611 54.000 -0.013 0.000 0.904 25 D CB 1.466 42.258 40.800 -0.014 0.000 1.102 25 D HN 0.568 nan 8.370 nan 0.000 0.534 26 T N -0.271 114.276 114.554 -0.012 0.000 3.007 26 T HA 0.002 4.359 4.350 0.011 0.000 0.270 26 T C 1.711 176.405 174.700 -0.010 0.000 1.107 26 T CA 0.784 62.879 62.100 -0.008 0.000 1.118 26 T CB 0.042 68.907 68.868 -0.004 0.000 0.889 26 T HN 0.296 nan 8.240 nan 0.000 0.506 27 G N 0.646 109.437 108.800 -0.015 0.000 2.985 27 G HA2 0.489 4.455 3.960 0.011 0.000 0.209 27 G HA3 0.489 4.455 3.960 0.011 0.000 0.209 27 G C 0.442 175.330 174.900 -0.019 0.000 1.165 27 G CA 0.043 45.132 45.100 -0.018 0.000 0.776 27 G HN 0.824 nan 8.290 nan 0.000 0.541 28 A N 0.455 123.266 122.820 -0.016 0.000 2.271 28 A HA 0.535 4.862 4.320 0.011 0.000 0.317 28 A C 0.664 178.243 177.584 -0.008 0.000 1.245 28 A CA -0.494 51.533 52.037 -0.016 0.000 0.857 28 A CB 0.893 19.884 19.000 -0.015 0.000 1.175 28 A HN 0.036 nan 8.150 nan 0.000 0.512 29 D N 0.978 121.375 120.400 -0.006 0.000 2.117 29 D HA -0.048 4.598 4.640 0.011 0.000 0.197 29 D C 0.055 176.359 176.300 0.007 0.000 0.987 29 D CA 1.629 55.630 54.000 0.002 0.000 0.829 29 D CB 0.280 41.084 40.800 0.006 0.000 0.961 29 D HN 0.637 nan 8.370 nan 0.000 0.460 30 D N -0.856 119.549 120.400 0.008 0.000 2.523 30 D HA 0.218 4.865 4.640 0.011 0.000 0.236 30 D C -0.494 175.813 176.300 0.012 0.000 1.094 30 D CA -0.382 53.627 54.000 0.015 0.000 0.942 30 D CB 1.916 42.731 40.800 0.025 0.000 1.447 30 D HN -0.255 nan 8.370 nan 0.000 0.479 31 T N 0.658 115.223 114.554 0.018 0.000 2.832 31 T HA 0.396 4.753 4.350 0.011 0.000 0.296 31 T C -0.078 174.633 174.700 0.019 0.000 0.968 31 T CA -0.299 61.809 62.100 0.015 0.000 1.107 31 T CB 0.676 69.554 68.868 0.017 0.000 0.916 31 T HN 0.050 nan 8.240 nan 0.000 0.517 32 V N 5.421 125.341 119.914 0.010 0.000 2.525 32 V HA 0.494 4.621 4.120 0.011 0.000 0.299 32 V C -0.614 175.481 176.094 0.001 0.000 1.034 32 V CA -0.959 61.347 62.300 0.010 0.000 0.863 32 V CB 1.610 33.435 31.823 0.003 0.000 0.999 32 V HN 0.694 nan 8.190 nan 0.000 0.423 33 I N 2.536 123.106 120.570 0.000 0.000 2.603 33 I HA 0.487 4.663 4.170 0.011 0.000 0.300 33 I C 0.574 176.681 176.117 -0.017 0.000 1.017 33 I CA -0.812 60.480 61.300 -0.013 0.000 1.098 33 I CB 2.090 40.076 38.000 -0.024 0.000 1.279 33 I HN 0.693 nan 8.210 nan 0.000 0.437 34 E N 2.300 122.488 120.200 -0.020 0.000 2.422 34 E HA -0.018 4.338 4.350 0.011 0.000 0.260 34 E C -0.364 176.217 176.600 -0.032 0.000 1.108 34 E CA -0.177 56.210 56.400 -0.022 0.000 0.943 34 E CB 0.499 30.187 29.700 -0.020 0.000 0.961 34 E HN 0.333 nan 8.360 nan 0.000 0.443 35 E N 1.650 121.831 120.200 -0.033 0.000 2.558 35 E HA -0.020 4.337 4.350 0.011 0.000 0.255 35 E C -0.420 176.149 176.600 -0.051 0.000 0.968 35 E CA 0.907 57.281 56.400 -0.043 0.000 0.939 35 E CB 0.126 29.802 29.700 -0.040 0.000 0.921 35 E HN 0.336 nan 8.360 nan 0.000 0.477 36 M N 0.665 120.224 119.600 -0.069 0.000 2.682 36 M HA 0.415 4.901 4.480 0.011 0.000 0.272 36 M C -0.775 175.459 176.300 -0.111 0.000 1.232 36 M CA -0.968 54.284 55.300 -0.081 0.000 0.849 36 M CB 1.795 34.344 32.600 -0.086 0.000 1.695 36 M HN 0.213 nan 8.290 nan 0.000 0.481 37 S N 1.227 116.867 115.700 -0.099 0.000 2.565 37 S HA 0.756 5.233 4.470 0.011 0.000 0.274 37 S C -0.887 173.592 174.600 -0.201 0.000 1.309 37 S CA -0.483 57.652 58.200 -0.109 0.000 1.043 37 S CB 0.269 63.440 63.200 -0.048 0.000 0.939 37 S HN 0.608 nan 8.310 nan 0.000 0.504 38 L N 4.733 125.759 121.223 -0.327 0.000 2.371 38 L HA 0.592 4.939 4.340 0.011 0.000 0.262 38 L C -2.150 174.630 176.870 -0.151 0.000 1.006 38 L CA -2.247 52.347 54.840 -0.410 0.000 0.818 38 L CB 2.378 43.891 42.059 -0.910 0.000 1.354 38 L HN 0.545 nan 8.230 nan 0.000 0.415 39 P HA 0.455 nan 4.420 nan 0.000 0.276 39 P C 0.005 177.425 177.300 0.201 0.000 1.244 39 P CA 0.174 63.325 63.100 0.084 0.000 0.801 39 P CB 1.227 32.954 31.700 0.045 0.000 1.006 40 G N 1.012 109.941 108.800 0.215 0.000 2.660 40 G HA2 -0.150 3.816 3.960 0.011 0.000 0.215 40 G HA3 -0.150 3.816 3.960 0.011 0.000 0.215 40 G C -0.779 174.290 174.900 0.282 0.000 1.345 40 G CA -0.817 44.414 45.100 0.218 0.000 0.877 40 G HN 0.704 nan 8.290 nan 0.000 0.549 41 R N -0.073 120.525 120.500 0.164 0.000 2.582 41 R HA 0.601 4.948 4.340 0.011 0.000 0.271 41 R C 0.415 176.735 176.300 0.033 0.000 1.078 41 R CA 0.382 56.499 56.100 0.029 0.000 1.127 41 R CB 0.768 31.041 30.300 -0.046 0.000 1.038 41 R HN 0.780 nan 8.270 nan 0.000 0.500 42 W N 0.486 121.639 121.300 -0.245 0.000 3.042 42 W HA 0.523 5.192 4.660 0.014 0.000 0.342 42 W C -1.572 174.799 176.519 -0.247 0.000 1.240 42 W CA -1.123 55.958 57.345 -0.440 0.000 1.166 42 W CB 0.892 29.742 29.460 -1.016 0.000 1.469 42 W HN 0.552 nan 8.180 nan 0.000 0.579 43 K N 1.068 121.517 120.400 0.083 0.000 2.477 43 K HA 0.615 4.941 4.320 0.011 0.000 0.255 43 K C -2.971 173.792 176.600 0.272 0.000 0.952 43 K CA -1.802 54.489 56.287 0.006 0.000 0.826 43 K CB 2.698 35.156 32.500 -0.070 0.000 1.331 43 K HN 0.008 nan 8.250 nan 0.000 0.437 44 P HA 0.189 nan 4.420 nan 0.000 0.278 44 P C -1.350 176.026 177.300 0.126 0.000 1.238 44 P CA -0.300 62.949 63.100 0.248 0.000 0.794 44 P CB 1.072 32.911 31.700 0.232 0.000 0.955 45 K N 1.788 122.255 120.400 0.111 0.000 2.551 45 K HA 0.550 4.877 4.320 0.011 0.000 0.269 45 K C -1.242 175.417 176.600 0.099 0.000 0.949 45 K CA -0.750 55.591 56.287 0.090 0.000 0.849 45 K CB 1.847 34.399 32.500 0.087 0.000 1.411 45 K HN 0.401 nan 8.250 nan 0.000 0.432 46 M N 4.885 124.556 119.600 0.118 0.000 2.311 46 M HA 0.484 4.970 4.480 0.011 0.000 0.325 46 M C -0.543 175.929 176.300 0.286 0.000 1.061 46 M CA -0.947 54.467 55.300 0.189 0.000 0.957 46 M CB 1.535 34.221 32.600 0.143 0.000 1.646 46 M HN 0.536 nan 8.290 nan 0.000 0.434 47 I N -0.548 120.184 120.570 0.269 0.000 2.730 47 I HA 1.049 5.226 4.170 0.011 0.000 0.298 47 I C -0.541 175.458 176.117 -0.197 0.000 1.089 47 I CA -0.701 60.662 61.300 0.104 0.000 1.041 47 I CB 2.315 40.330 38.000 0.024 0.000 1.235 47 I HN 0.672 nan 8.210 nan 0.000 0.423 48 G N 2.060 110.455 108.800 -0.674 0.000 2.612 48 G HA2 0.819 4.786 3.960 0.011 0.000 0.298 48 G HA3 0.819 4.786 3.960 0.011 0.000 0.298 48 G C -0.921 173.595 174.900 -0.639 0.000 1.336 48 G CA -0.479 43.836 45.100 -1.308 0.000 0.953 48 G HN 1.141 nan 8.290 nan 0.000 0.482 49 G N -0.733 107.786 108.800 -0.468 0.000 2.677 49 G HA2 0.473 4.439 3.960 0.011 0.000 0.283 49 G HA3 0.473 4.439 3.960 0.011 0.000 0.283 49 G C -0.840 173.962 174.900 -0.162 0.000 1.221 49 G CA -0.910 44.045 45.100 -0.243 0.000 0.851 49 G HN 0.726 nan 8.290 nan 0.000 0.504 50 I N 1.749 122.260 120.570 -0.098 0.000 2.683 50 I HA 0.301 4.478 4.170 0.011 0.000 0.286 50 I C 1.566 177.652 176.117 -0.051 0.000 1.175 50 I CA 2.013 63.277 61.300 -0.060 0.000 1.429 50 I CB 0.796 38.770 38.000 -0.042 0.000 1.371 50 I HN 1.247 nan 8.210 nan 0.000 0.569 51 G N 3.591 112.374 108.800 -0.028 0.000 2.195 51 G HA2 -0.041 3.925 3.960 0.011 0.000 0.246 51 G HA3 -0.041 3.925 3.960 0.011 0.000 0.246 51 G C 0.556 175.460 174.900 0.007 0.000 0.984 51 G CA -0.121 44.974 45.100 -0.009 0.000 0.633 51 G HN 1.572 nan 8.290 nan 0.000 0.525 52 G N -1.340 107.454 108.800 -0.011 0.000 2.416 52 G HA2 0.331 4.298 3.960 0.011 0.000 0.203 52 G HA3 0.331 4.298 3.960 0.011 0.000 0.203 52 G C -0.449 174.424 174.900 -0.046 0.000 1.227 52 G CA -0.107 45.035 45.100 0.070 0.000 1.041 52 G HN 1.157 nan 8.290 nan 0.000 0.546 53 F N 0.781 120.734 119.950 0.004 0.000 2.523 53 F HA 0.821 5.353 4.527 0.009 0.000 0.329 53 F C 0.989 176.792 175.800 0.005 0.000 1.061 53 F CA -0.349 57.655 58.000 0.006 0.000 0.967 53 F CB 1.841 40.846 39.000 0.007 0.000 1.218 53 F HN 0.662 nan 8.300 nan 0.000 0.480 54 I N -0.694 119.978 120.570 0.170 0.000 2.785 54 I HA 0.567 4.743 4.170 0.011 0.000 0.302 54 I C -1.063 175.124 176.117 0.118 0.000 1.069 54 I CA -1.139 60.225 61.300 0.108 0.000 1.045 54 I CB 2.167 40.194 38.000 0.046 0.000 1.236 54 I HN 0.469 nan 8.210 nan 0.000 0.429 55 K N 4.307 124.755 120.400 0.081 0.000 2.234 55 K HA 0.629 4.955 4.320 0.011 0.000 0.282 55 K C -0.758 175.866 176.600 0.039 0.000 1.039 55 K CA -0.546 55.781 56.287 0.067 0.000 0.928 55 K CB 1.324 33.855 32.500 0.051 0.000 1.039 55 K HN 0.676 nan 8.250 nan 0.000 0.470 56 V N 0.750 120.690 119.914 0.043 0.000 3.102 56 V HA 0.615 4.741 4.120 0.011 0.000 0.312 56 V C -0.934 175.162 176.094 0.004 0.000 1.135 56 V CA -1.264 61.046 62.300 0.017 0.000 1.022 56 V CB 1.795 33.640 31.823 0.037 0.000 1.056 56 V HN 0.768 nan 8.190 nan 0.000 0.436 57 R N 1.575 122.039 120.500 -0.060 0.000 2.294 57 R HA 0.462 4.809 4.340 0.011 0.000 0.319 57 R C -0.608 175.695 176.300 0.004 0.000 0.984 57 R CA -0.404 55.617 56.100 -0.130 0.000 0.861 57 R CB 1.650 31.610 30.300 -0.567 0.000 1.104 57 R HN 0.885 nan 8.270 nan 0.000 0.451 58 Q N 3.566 123.396 119.800 0.049 0.000 2.360 58 Q HA 0.192 4.539 4.340 0.011 0.000 0.254 58 Q C -1.453 174.564 176.000 0.028 0.000 0.975 58 Q CA -0.441 55.410 55.803 0.080 0.000 0.912 58 Q CB 0.677 29.465 28.738 0.084 0.000 1.212 58 Q HN 0.502 nan 8.270 nan 0.000 0.452 59 Y N 2.466 122.840 120.300 0.124 0.000 2.331 59 Y HA 0.310 4.861 4.550 0.001 0.000 0.338 59 Y C -0.111 175.837 175.900 0.080 0.000 0.992 59 Y CA -0.753 57.421 58.100 0.123 0.000 1.121 59 Y CB 1.382 39.898 38.460 0.093 0.000 1.184 59 Y HN 0.579 nan 8.280 nan 0.000 0.469 60 D N 2.100 122.622 120.400 0.203 0.000 2.277 60 D HA 0.206 4.852 4.640 0.011 0.000 0.250 60 D C -0.385 175.985 176.300 0.118 0.000 1.032 60 D CA -0.378 53.699 54.000 0.129 0.000 0.947 60 D CB 1.205 42.055 40.800 0.084 0.000 1.159 60 D HN 0.579 nan 8.370 nan 0.000 0.460 61 Q N -0.224 119.625 119.800 0.082 0.000 2.463 61 Q HA -0.156 4.191 4.340 0.011 0.000 0.299 61 Q C -0.665 175.371 176.000 0.061 0.000 1.353 61 Q CA 0.382 56.222 55.803 0.062 0.000 0.828 61 Q CB -0.911 27.860 28.738 0.055 0.000 1.157 61 Q HN 0.347 nan 8.270 nan 0.000 0.436 62 I N 1.127 121.731 120.570 0.058 0.000 2.377 62 I HA 0.393 4.570 4.170 0.011 0.000 0.293 62 I C 0.774 176.904 176.117 0.022 0.000 0.987 62 I CA -0.761 60.560 61.300 0.035 0.000 1.185 62 I CB 1.348 39.362 38.000 0.025 0.000 1.341 62 I HN 0.168 nan 8.210 nan 0.000 0.455 63 I N 6.624 127.201 120.570 0.012 0.000 2.395 63 I HA 0.349 4.526 4.170 0.011 0.000 0.289 63 I C 0.091 176.210 176.117 0.003 0.000 1.023 63 I CA -0.109 61.198 61.300 0.010 0.000 1.350 63 I CB 0.905 38.910 38.000 0.009 0.000 1.409 63 I HN 0.290 nan 8.210 nan 0.000 0.507 64 I N 5.470 126.045 120.570 0.009 0.000 2.608 64 I HA 0.318 4.495 4.170 0.011 0.000 0.295 64 I C -0.251 175.877 176.117 0.018 0.000 1.049 64 I CA -0.710 60.595 61.300 0.008 0.000 1.063 64 I CB 2.261 40.266 38.000 0.007 0.000 1.248 64 I HN 0.585 nan 8.210 nan 0.000 0.424 65 E N 6.307 126.517 120.200 0.017 0.000 2.134 65 E HA 0.485 4.842 4.350 0.011 0.000 0.278 65 E C -1.348 175.276 176.600 0.040 0.000 0.959 65 E CA -0.567 55.850 56.400 0.030 0.000 0.783 65 E CB 1.258 30.967 29.700 0.016 0.000 1.095 65 E HN 0.436 nan 8.360 nan 0.000 0.399 66 I N 3.715 124.327 120.570 0.070 0.000 2.382 66 I HA 0.264 4.441 4.170 0.011 0.000 0.285 66 I C 0.484 176.677 176.117 0.127 0.000 1.007 66 I CA -0.355 60.986 61.300 0.069 0.000 1.142 66 I CB 1.632 39.658 38.000 0.043 0.000 1.289 66 I HN 0.751 nan 8.210 nan 0.000 0.453 67 A N 4.942 127.820 122.820 0.096 0.000 2.704 67 A HA -0.108 4.219 4.320 0.011 0.000 0.299 67 A C 1.500 179.195 177.584 0.184 0.000 1.507 67 A CA 1.034 53.148 52.037 0.128 0.000 0.776 67 A CB -1.830 17.247 19.000 0.129 0.000 1.027 67 A HN 1.810 nan 8.150 nan 0.000 0.475 68 G N -2.607 106.245 108.800 0.086 0.000 2.176 68 G HA2 -0.198 3.768 3.960 0.011 0.000 0.253 68 G HA3 -0.198 3.768 3.960 0.011 0.000 0.253 68 G C -0.171 174.647 174.900 -0.136 0.000 0.979 68 G CA 0.877 45.957 45.100 -0.033 0.000 0.641 68 G HN 1.767 nan 8.290 nan 0.000 0.530 69 H N 0.093 119.163 119.070 0.001 0.000 2.481 69 H HA 0.578 5.140 4.556 0.010 0.000 0.333 69 H C 0.225 175.553 175.328 0.001 0.000 1.066 69 H CA -0.546 55.503 56.048 0.001 0.000 1.209 69 H CB 1.487 31.250 29.762 0.002 0.000 1.445 69 H HN 0.192 nan 8.280 nan 0.000 0.488 70 K N 2.702 123.152 120.400 0.083 0.000 2.276 70 K HA 0.662 4.989 4.320 0.011 0.000 0.283 70 K C -0.949 175.684 176.600 0.056 0.000 1.044 70 K CA -0.425 55.894 56.287 0.052 0.000 0.944 70 K CB 0.513 33.028 32.500 0.025 0.000 1.012 70 K HN 0.743 nan 8.250 nan 0.000 0.472 71 A N 4.920 127.766 122.820 0.042 0.000 2.498 71 A HA 0.620 4.947 4.320 0.011 0.000 0.298 71 A C -1.449 176.150 177.584 0.026 0.000 1.075 71 A CA -0.905 51.153 52.037 0.034 0.000 0.714 71 A CB 1.145 20.164 19.000 0.031 0.000 1.299 71 A HN 0.823 nan 8.150 nan 0.000 0.407 72 I N 0.799 121.384 120.570 0.025 0.000 2.569 72 I HA 0.802 4.978 4.170 0.011 0.000 0.296 72 I C 0.218 176.352 176.117 0.028 0.000 1.028 72 I CA 0.213 61.528 61.300 0.026 0.000 1.082 72 I CB 2.154 40.169 38.000 0.025 0.000 1.264 72 I HN 1.152 nan 8.210 nan 0.000 0.429 73 G N 3.543 112.363 108.800 0.034 0.000 2.325 73 G HA2 0.193 4.160 3.960 0.011 0.000 0.295 73 G HA3 0.193 4.160 3.960 0.011 0.000 0.295 73 G C -1.321 173.611 174.900 0.052 0.000 1.274 73 G CA -0.594 44.529 45.100 0.038 0.000 0.857 73 G HN 0.474 nan 8.290 nan 0.000 0.499 74 T N 0.182 114.769 114.554 0.056 0.000 2.907 74 T HA 0.526 4.883 4.350 0.011 0.000 0.298 74 T C -0.193 174.553 174.700 0.076 0.000 1.017 74 T CA 0.029 62.176 62.100 0.078 0.000 1.118 74 T CB 1.338 70.249 68.868 0.070 0.000 0.948 74 T HN 0.638 nan 8.240 nan 0.000 0.531 75 V N 4.782 124.761 119.914 0.109 0.000 2.531 75 V HA 0.417 4.543 4.120 0.011 0.000 0.301 75 V C -0.222 175.961 176.094 0.149 0.000 1.034 75 V CA -0.891 61.465 62.300 0.094 0.000 0.865 75 V CB 1.608 33.462 31.823 0.053 0.000 0.995 75 V HN 0.702 nan 8.190 nan 0.000 0.424 76 L N 4.977 126.263 121.223 0.104 0.000 2.312 76 L HA 0.686 5.033 4.340 0.011 0.000 0.281 76 L C -0.592 176.332 176.870 0.089 0.000 1.070 76 L CA -0.726 54.180 54.840 0.109 0.000 0.805 76 L CB 1.671 43.771 42.059 0.069 0.000 1.174 76 L HN 0.333 nan 8.230 nan 0.000 0.434 77 V N 1.969 121.946 119.914 0.105 0.000 2.487 77 V HA 0.930 5.057 4.120 0.011 0.000 0.298 77 V C 0.317 176.416 176.094 0.007 0.000 1.028 77 V CA -0.230 62.101 62.300 0.052 0.000 0.860 77 V CB 1.330 33.198 31.823 0.075 0.000 0.991 77 V HN 1.023 nan 8.190 nan 0.000 0.427 78 G N 5.116 113.911 108.800 -0.008 0.000 2.340 78 G HA2 0.434 4.401 3.960 0.011 0.000 0.299 78 G HA3 0.434 4.401 3.960 0.011 0.000 0.299 78 G C -3.137 171.755 174.900 -0.013 0.000 1.291 78 G CA -0.485 44.605 45.100 -0.017 0.000 0.841 78 G HN 0.372 nan 8.290 nan 0.000 0.500 79 P HA 0.180 nan 4.420 nan 0.000 0.220 79 P C 0.352 177.648 177.300 -0.006 0.000 1.778 79 P CA 0.231 63.327 63.100 -0.008 0.000 0.912 79 P CB -0.178 31.519 31.700 -0.004 0.000 1.861 80 T N 2.016 116.565 114.554 -0.008 0.000 2.919 80 T HA 0.187 4.543 4.350 0.011 0.000 0.302 80 T C -1.268 173.425 174.700 -0.011 0.000 1.031 80 T CA -1.454 60.639 62.100 -0.011 0.000 1.127 80 T CB 0.454 69.315 68.868 -0.011 0.000 0.952 80 T HN 0.048 nan 8.240 nan 0.000 0.540 81 P HA 0.158 nan 4.420 nan 0.000 0.233 81 P C -0.396 176.898 177.300 -0.010 0.000 1.167 81 P CA 0.330 63.424 63.100 -0.010 0.000 0.770 81 P CB 0.242 31.936 31.700 -0.010 0.000 0.837 82 V N -0.134 119.774 119.914 -0.011 0.000 3.012 82 V HA 0.232 4.359 4.120 0.011 0.000 0.307 82 V C -0.488 175.600 176.094 -0.010 0.000 1.166 82 V CA -1.057 61.237 62.300 -0.010 0.000 0.974 82 V CB 2.302 34.120 31.823 -0.009 0.000 1.040 82 V HN -0.147 nan 8.190 nan 0.000 0.428 83 N N 3.276 121.970 118.700 -0.009 0.000 2.497 83 N HA 0.492 5.238 4.740 0.011 0.000 0.268 83 N C -0.825 174.681 175.510 -0.008 0.000 1.171 83 N CA 0.145 53.190 53.050 -0.009 0.000 0.948 83 N CB 1.282 39.763 38.487 -0.010 0.000 1.069 83 N HN 0.537 nan 8.380 nan 0.000 0.460 84 I N 3.077 123.643 120.570 -0.007 0.000 2.447 84 I HA 0.268 4.444 4.170 0.011 0.000 0.287 84 I C -0.328 175.787 176.117 -0.004 0.000 1.023 84 I CA -0.743 60.553 61.300 -0.007 0.000 1.083 84 I CB 1.697 39.691 38.000 -0.010 0.000 1.245 84 I HN 0.158 nan 8.210 nan 0.000 0.434 85 I N 5.706 126.273 120.570 -0.004 0.000 2.291 85 I HA 0.329 4.505 4.170 0.011 0.000 0.292 85 I C 0.922 177.037 176.117 -0.004 0.000 1.064 85 I CA 0.108 61.407 61.300 -0.002 0.000 1.269 85 I CB 0.360 38.358 38.000 -0.003 0.000 1.418 85 I HN 0.608 nan 8.210 nan 0.000 0.485 86 G N 5.767 114.567 108.800 -0.001 0.000 2.537 86 G HA2 0.370 4.337 3.960 0.011 0.000 0.297 86 G HA3 0.370 4.337 3.960 0.011 0.000 0.297 86 G C 0.923 175.822 174.900 -0.001 0.000 1.310 86 G CA -0.549 44.550 45.100 -0.002 0.000 1.027 86 G HN 0.559 nan 8.290 nan 0.000 0.505 87 R N -0.419 120.081 120.500 -0.001 0.000 2.127 87 R HA -0.166 4.180 4.340 0.011 0.000 0.238 87 R C 2.334 178.636 176.300 0.003 0.000 1.134 87 R CA 1.715 57.815 56.100 -0.000 0.000 0.975 87 R CB -0.388 29.912 30.300 0.001 0.000 0.865 87 R HN 0.804 nan 8.270 nan 0.000 0.447 88 N N 0.540 119.245 118.700 0.008 0.000 2.272 88 N HA -0.169 4.578 4.740 0.011 0.000 0.185 88 N C 1.491 177.008 175.510 0.011 0.000 1.014 88 N CA 1.110 54.167 53.050 0.012 0.000 0.870 88 N CB -0.111 38.387 38.487 0.018 0.000 0.975 88 N HN 0.215 nan 8.380 nan 0.000 0.433 89 L N -0.542 120.686 121.223 0.008 0.000 2.470 89 L HA 0.219 4.565 4.340 0.011 0.000 0.219 89 L C 2.026 178.895 176.870 -0.002 0.000 1.071 89 L CA -0.034 54.810 54.840 0.007 0.000 0.850 89 L CB -0.121 41.944 42.059 0.010 0.000 1.040 89 L HN 0.154 nan 8.230 nan 0.000 0.475 90 L N 0.262 121.481 121.223 -0.008 0.000 2.083 90 L HA -0.182 4.164 4.340 0.011 0.000 0.209 90 L C 2.834 179.691 176.870 -0.021 0.000 1.083 90 L CA 1.938 56.766 54.840 -0.020 0.000 0.752 90 L CB -0.993 41.055 42.059 -0.018 0.000 0.899 90 L HN 0.445 nan 8.230 nan 0.000 0.433 91 T N -3.549 110.998 114.554 -0.011 0.000 2.788 91 T HA -0.208 4.149 4.350 0.011 0.000 0.268 91 T C 1.814 176.508 174.700 -0.009 0.000 1.044 91 T CA 0.847 62.941 62.100 -0.009 0.000 1.139 91 T CB -0.225 68.641 68.868 -0.003 0.000 0.867 91 T HN 0.256 nan 8.240 nan 0.000 0.454 92 Q N 1.270 121.068 119.800 -0.003 0.000 2.297 92 Q HA 0.145 4.491 4.340 0.011 0.000 0.204 92 Q C 2.373 178.376 176.000 0.004 0.000 0.962 92 Q CA 0.978 56.785 55.803 0.006 0.000 0.879 92 Q CB -0.406 28.340 28.738 0.014 0.000 0.947 92 Q HN 0.908 nan 8.270 nan 0.000 0.462 93 I N -4.164 116.395 120.570 -0.020 0.000 3.875 93 I HA 0.375 4.552 4.170 0.011 0.000 0.329 93 I C 0.818 176.885 176.117 -0.084 0.000 1.295 93 I CA 0.523 61.789 61.300 -0.057 0.000 1.129 93 I CB -0.054 37.870 38.000 -0.127 0.000 1.008 93 I HN 0.100 nan 8.210 nan 0.000 0.413 94 G N 1.796 110.568 108.800 -0.047 0.000 2.160 94 G HA2 -0.221 3.746 3.960 0.011 0.000 0.244 94 G HA3 -0.221 3.746 3.960 0.011 0.000 0.244 94 G C 0.352 175.220 174.900 -0.054 0.000 1.022 94 G CA 0.051 45.126 45.100 -0.041 0.000 0.741 94 G HN 0.946 nan 8.290 nan 0.000 0.508 95 A N 0.162 122.946 122.820 -0.060 0.000 2.440 95 A HA 0.785 5.112 4.320 0.011 0.000 0.251 95 A C 0.812 178.376 177.584 -0.033 0.000 1.089 95 A CA 1.108 53.112 52.037 -0.055 0.000 0.779 95 A CB 0.454 19.421 19.000 -0.055 0.000 1.022 95 A HN 1.774 nan 8.150 nan 0.000 0.492 96 T N 0.237 114.774 114.554 -0.028 0.000 2.906 96 T HA 0.634 4.991 4.350 0.011 0.000 0.295 96 T C -0.519 174.178 174.700 -0.005 0.000 1.061 96 T CA -0.712 61.377 62.100 -0.018 0.000 1.000 96 T CB 1.063 69.915 68.868 -0.026 0.000 1.103 96 T HN 0.462 nan 8.240 nan 0.000 0.486 97 L N 2.366 123.598 121.223 0.015 0.000 2.275 97 L HA 0.500 4.846 4.340 0.011 0.000 0.288 97 L C -0.200 176.705 176.870 0.058 0.000 1.046 97 L CA -0.714 54.161 54.840 0.058 0.000 0.805 97 L CB 0.875 42.996 42.059 0.104 0.000 1.193 97 L HN 0.712 nan 8.230 nan 0.000 0.426 98 N N 4.730 123.477 118.700 0.078 0.000 2.258 98 N HA 0.636 5.383 4.740 0.011 0.000 0.299 98 N C -1.230 174.371 175.510 0.151 0.000 1.047 98 N CA -0.246 52.809 53.050 0.009 0.000 0.814 98 N CB 2.665 41.141 38.487 -0.018 0.000 1.413 98 N HN 0.369 nan 8.380 nan 0.000 0.478 99 F N 0.000 119.927 119.950 -0.039 0.000 2.286 99 F HA 0.000 4.533 4.527 0.011 0.000 0.279 99 F CA 0.000 57.974 58.000 -0.043 0.000 1.383 99 F CB 0.000 38.969 39.000 -0.051 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574