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 2qhy_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 0.000 177.306 177.300 0.010 0.000 1.155 1 P CA 0.000 63.116 63.100 0.027 0.000 0.800 1 P CB 0.000 31.719 31.700 0.032 0.000 0.726 2 Q N 0.819 120.628 119.800 0.015 0.000 2.333 2 Q HA 0.744 5.083 4.340 -0.002 0.000 0.267 2 Q C -1.350 174.658 176.000 0.014 0.000 1.012 2 Q CA -0.658 55.151 55.803 0.011 0.000 0.824 2 Q CB 1.205 29.953 28.738 0.016 0.000 1.290 2 Q HN 0.423 nan 8.270 nan 0.000 0.449 3 I N 3.831 124.404 120.570 0.004 0.000 2.410 3 I HA 0.263 4.432 4.170 -0.002 0.000 0.286 3 I C 0.349 176.460 176.117 -0.010 0.000 1.009 3 I CA -0.735 60.569 61.300 0.007 0.000 1.111 3 I CB 1.859 39.858 38.000 -0.001 0.000 1.262 3 I HN 0.719 nan 8.210 nan 0.000 0.443 4 T N 3.490 118.046 114.554 0.003 0.000 2.788 4 T HA 0.436 4.785 4.350 -0.002 0.000 0.287 4 T C 0.490 175.137 174.700 -0.089 0.000 1.007 4 T CA -0.474 61.588 62.100 -0.064 0.000 1.005 4 T CB 1.245 70.103 68.868 -0.017 0.000 1.012 4 T HN 0.490 nan 8.240 nan 0.000 0.530 5 L N -0.250 120.831 121.223 -0.238 0.000 3.014 5 L HA 0.321 4.660 4.340 -0.002 0.000 0.263 5 L C 1.233 178.013 176.870 -0.151 0.000 1.207 5 L CA -0.580 54.154 54.840 -0.177 0.000 1.017 5 L CB -0.202 41.738 42.059 -0.199 0.000 1.360 5 L HN 0.778 nan 8.230 nan 0.000 0.560 6 W N 1.865 123.159 121.300 -0.010 0.000 2.342 6 W HA -0.147 4.512 4.660 -0.002 0.000 0.297 6 W C 1.395 177.907 176.519 -0.011 0.000 1.213 6 W CA 0.611 57.949 57.345 -0.011 0.000 1.251 6 W CB 0.080 29.536 29.460 -0.007 0.000 1.136 6 W HN 0.131 nan 8.180 nan 0.000 0.526 7 K N -0.088 120.439 120.400 0.211 0.000 2.352 7 K HA 0.520 4.839 4.320 -0.002 0.000 0.240 7 K C -0.205 176.430 176.600 0.059 0.000 1.017 7 K CA -1.018 55.339 56.287 0.116 0.000 0.851 7 K CB 0.897 33.458 32.500 0.101 0.000 1.261 7 K HN -0.268 nan 8.250 nan 0.000 0.451 8 R N 1.302 121.825 120.500 0.038 0.000 2.537 8 R HA 0.035 4.374 4.340 -0.002 0.000 0.281 8 R C -1.873 174.436 176.300 0.015 0.000 0.988 8 R CA -1.056 55.054 56.100 0.017 0.000 1.077 8 R CB -0.106 30.201 30.300 0.011 0.000 0.932 8 R HN 0.488 nan 8.270 nan 0.000 0.409 9 P HA 0.058 nan 4.420 nan 0.000 0.230 9 P C -0.619 176.681 177.300 0.001 0.000 1.791 9 P CA 0.197 63.297 63.100 0.002 0.000 1.020 9 P CB 0.028 31.722 31.700 -0.011 0.000 1.977 10 L N 2.492 123.720 121.223 0.007 0.000 2.305 10 L HA 0.403 4.742 4.340 -0.002 0.000 0.281 10 L C 0.944 177.818 176.870 0.008 0.000 1.085 10 L CA -0.663 54.180 54.840 0.006 0.000 0.813 10 L CB 1.272 43.335 42.059 0.007 0.000 1.157 10 L HN 0.092 nan 8.230 nan 0.000 0.436 11 V N -0.515 119.403 119.914 0.005 0.000 3.102 11 V HA 0.591 4.710 4.120 -0.002 0.000 0.312 11 V C -0.031 176.068 176.094 0.009 0.000 1.135 11 V CA -0.703 61.603 62.300 0.009 0.000 1.022 11 V CB 1.908 33.736 31.823 0.009 0.000 1.056 11 V HN 0.623 nan 8.190 nan 0.000 0.436 12 T N 4.206 118.767 114.554 0.013 0.000 2.832 12 T HA 0.646 4.995 4.350 -0.002 0.000 0.296 12 T C 0.036 174.744 174.700 0.013 0.000 0.968 12 T CA 0.200 62.306 62.100 0.011 0.000 1.107 12 T CB 0.262 69.137 68.868 0.012 0.000 0.916 12 T HN 0.916 nan 8.240 nan 0.000 0.517 13 I N 0.276 120.851 120.570 0.007 0.000 2.957 13 I HA 0.811 4.980 4.170 -0.002 0.000 0.310 13 I C -0.408 175.710 176.117 0.002 0.000 1.063 13 I CA -1.527 59.778 61.300 0.007 0.000 1.033 13 I CB 2.196 40.197 38.000 0.003 0.000 1.230 13 I HN 0.372 nan 8.210 nan 0.000 0.447 14 R N 3.866 124.367 120.500 0.002 0.000 2.513 14 R HA 0.780 5.119 4.340 -0.002 0.000 0.301 14 R C -1.766 174.528 176.300 -0.010 0.000 0.968 14 R CA -0.669 55.428 56.100 -0.005 0.000 0.872 14 R CB 2.030 32.328 30.300 -0.002 0.000 1.177 14 R HN 0.898 nan 8.270 nan 0.000 0.444 15 I N 4.027 124.584 120.570 -0.021 0.000 2.692 15 I HA 0.548 4.717 4.170 -0.002 0.000 0.293 15 I C 0.308 176.399 176.117 -0.044 0.000 1.200 15 I CA 0.298 61.578 61.300 -0.032 0.000 1.036 15 I CB 1.854 39.829 38.000 -0.042 0.000 1.258 15 I HN 0.860 nan 8.210 nan 0.000 0.421 16 G N 4.838 113.610 108.800 -0.047 0.000 2.583 16 G HA2 -0.292 3.667 3.960 -0.002 0.000 0.292 16 G HA3 -0.292 3.667 3.960 -0.002 0.000 0.292 16 G C 0.685 175.566 174.900 -0.031 0.000 1.203 16 G CA 0.314 45.386 45.100 -0.047 0.000 0.987 16 G HN 1.489 nan 8.290 nan 0.000 0.554 17 G N -0.053 108.729 108.800 -0.030 0.000 3.337 17 G HA2 0.482 4.441 3.960 -0.002 0.000 0.246 17 G HA3 0.482 4.441 3.960 -0.002 0.000 0.246 17 G C 0.504 175.391 174.900 -0.021 0.000 1.131 17 G CA 0.762 45.850 45.100 -0.021 0.000 0.773 17 G HN 0.662 nan 8.290 nan 0.000 0.544 18 Q N 0.278 120.063 119.800 -0.026 0.000 2.312 18 Q HA 0.505 4.844 4.340 -0.002 0.000 0.263 18 Q C -0.808 175.181 176.000 -0.019 0.000 0.995 18 Q CA -0.501 55.288 55.803 -0.024 0.000 0.853 18 Q CB 2.610 31.329 28.738 -0.031 0.000 1.300 18 Q HN 0.118 nan 8.270 nan 0.000 0.448 19 L N 2.733 123.947 121.223 -0.014 0.000 2.289 19 L HA 0.486 4.825 4.340 -0.002 0.000 0.285 19 L C -0.277 176.586 176.870 -0.011 0.000 1.049 19 L CA -0.194 54.640 54.840 -0.010 0.000 0.804 19 L CB 0.872 42.927 42.059 -0.006 0.000 1.195 19 L HN 0.463 nan 8.230 nan 0.000 0.428 20 K N 2.170 122.564 120.400 -0.010 0.000 2.482 20 K HA 0.450 4.769 4.320 -0.002 0.000 0.257 20 K C -1.285 175.311 176.600 -0.006 0.000 0.969 20 K CA -1.000 55.281 56.287 -0.010 0.000 0.842 20 K CB 2.292 34.783 32.500 -0.016 0.000 1.359 20 K HN 0.305 nan 8.250 nan 0.000 0.441 21 E N 0.954 121.151 120.200 -0.005 0.000 2.197 21 E HA 0.542 4.891 4.350 -0.002 0.000 0.281 21 E C -1.018 175.579 176.600 -0.004 0.000 0.995 21 E CA -0.482 55.916 56.400 -0.002 0.000 0.808 21 E CB 1.848 31.548 29.700 -0.001 0.000 1.093 21 E HN 0.645 nan 8.360 nan 0.000 0.394 22 A N 2.728 125.546 122.820 -0.003 0.000 2.498 22 A HA 0.512 4.831 4.320 -0.002 0.000 0.298 22 A C -1.223 176.358 177.584 -0.005 0.000 1.075 22 A CA -0.734 51.300 52.037 -0.005 0.000 0.714 22 A CB 1.128 20.125 19.000 -0.006 0.000 1.299 22 A HN 0.432 nan 8.150 nan 0.000 0.407 23 L N 1.560 122.779 121.223 -0.008 0.000 2.319 23 L HA 0.398 4.737 4.340 -0.002 0.000 0.280 23 L C -0.385 176.478 176.870 -0.012 0.000 1.099 23 L CA -0.001 54.833 54.840 -0.009 0.000 0.828 23 L CB 0.565 42.617 42.059 -0.011 0.000 1.150 23 L HN 0.582 nan 8.230 nan 0.000 0.442 24 L N 4.929 126.144 121.223 -0.013 0.000 2.342 24 L HA 0.239 4.578 4.340 -0.002 0.000 0.285 24 L C -0.381 176.477 176.870 -0.019 0.000 1.095 24 L CA -0.067 54.762 54.840 -0.018 0.000 0.843 24 L CB 0.219 42.265 42.059 -0.022 0.000 1.201 24 L HN 0.544 nan 8.230 nan 0.000 0.445 25 D N 1.909 122.298 120.400 -0.018 0.000 2.446 25 D HA 0.100 4.739 4.640 -0.002 0.000 0.251 25 D C 1.226 177.515 176.300 -0.018 0.000 1.137 25 D CA -0.375 53.614 54.000 -0.019 0.000 0.890 25 D CB 1.460 42.248 40.800 -0.019 0.000 1.071 25 D HN 0.552 nan 8.370 nan 0.000 0.528 26 T N -0.255 114.288 114.554 -0.018 0.000 3.007 26 T HA 0.002 4.351 4.350 -0.002 0.000 0.270 26 T C 1.668 176.359 174.700 -0.014 0.000 1.107 26 T CA 0.735 62.827 62.100 -0.014 0.000 1.118 26 T CB 0.054 68.916 68.868 -0.010 0.000 0.889 26 T HN 0.297 nan 8.240 nan 0.000 0.506 27 G N 0.531 109.319 108.800 -0.020 0.000 2.985 27 G HA2 0.504 4.463 3.960 -0.002 0.000 0.209 27 G HA3 0.504 4.463 3.960 -0.002 0.000 0.209 27 G C 0.410 175.296 174.900 -0.023 0.000 1.165 27 G CA 0.017 45.104 45.100 -0.022 0.000 0.776 27 G HN 0.811 nan 8.290 nan 0.000 0.541 28 A N 0.472 123.281 122.820 -0.019 0.000 2.258 28 A HA 0.536 4.855 4.320 -0.002 0.000 0.316 28 A C 0.618 178.195 177.584 -0.010 0.000 1.279 28 A CA -0.506 51.520 52.037 -0.018 0.000 0.876 28 A CB 0.889 19.878 19.000 -0.018 0.000 1.170 28 A HN 0.035 nan 8.150 nan 0.000 0.520 29 D N 0.974 121.370 120.400 -0.008 0.000 2.144 29 D HA -0.043 4.596 4.640 -0.002 0.000 0.200 29 D C -0.073 176.230 176.300 0.005 0.000 0.978 29 D CA 1.581 55.581 54.000 0.000 0.000 0.833 29 D CB 0.273 41.076 40.800 0.004 0.000 0.961 29 D HN 0.602 nan 8.370 nan 0.000 0.470 30 D N -0.783 119.620 120.400 0.005 0.000 2.477 30 D HA 0.263 4.902 4.640 -0.002 0.000 0.234 30 D C -0.424 175.882 176.300 0.010 0.000 1.048 30 D CA -0.368 53.640 54.000 0.013 0.000 0.959 30 D CB 1.684 42.496 40.800 0.021 0.000 1.408 30 D HN -0.288 nan 8.370 nan 0.000 0.496 31 T N 0.554 115.119 114.554 0.017 0.000 2.771 31 T HA 0.450 4.799 4.350 -0.002 0.000 0.291 31 T C -0.139 174.572 174.700 0.018 0.000 0.954 31 T CA -0.442 61.666 62.100 0.014 0.000 1.045 31 T CB 0.825 69.703 68.868 0.016 0.000 0.917 31 T HN 0.028 nan 8.240 nan 0.000 0.484 32 V N 5.584 125.503 119.914 0.008 0.000 2.483 32 V HA 0.495 4.614 4.120 -0.002 0.000 0.297 32 V C -0.349 175.744 176.094 -0.001 0.000 1.027 32 V CA -0.853 61.452 62.300 0.008 0.000 0.855 32 V CB 1.348 33.171 31.823 -0.000 0.000 0.995 32 V HN 0.722 nan 8.190 nan 0.000 0.424 33 L N 3.749 124.971 121.223 -0.002 0.000 2.334 33 L HA 0.578 4.917 4.340 -0.002 0.000 0.273 33 L C 0.633 177.490 176.870 -0.021 0.000 1.013 33 L CA -0.777 54.054 54.840 -0.016 0.000 0.816 33 L CB 1.963 44.005 42.059 -0.029 0.000 1.278 33 L HN 0.836 nan 8.230 nan 0.000 0.431 34 E N 0.838 121.023 120.200 -0.025 0.000 2.459 34 E HA -0.079 4.270 4.350 -0.002 0.000 0.264 34 E C -0.347 176.230 176.600 -0.038 0.000 1.055 34 E CA -0.595 55.789 56.400 -0.027 0.000 0.957 34 E CB 0.573 30.258 29.700 -0.025 0.000 0.952 34 E HN 0.433 nan 8.360 nan 0.000 0.448 35 E N 2.913 123.090 120.200 -0.038 0.000 2.820 35 E HA -0.067 4.282 4.350 -0.002 0.000 0.251 35 E C -0.595 175.969 176.600 -0.059 0.000 0.944 35 E CA 0.927 57.297 56.400 -0.050 0.000 0.955 35 E CB 0.049 29.723 29.700 -0.043 0.000 0.904 35 E HN 0.530 nan 8.360 nan 0.000 0.513 36 M N 2.369 121.920 119.600 -0.082 0.000 2.465 36 M HA 0.354 4.833 4.480 -0.002 0.000 0.284 36 M C -0.857 175.372 176.300 -0.118 0.000 1.212 36 M CA -0.655 54.589 55.300 -0.092 0.000 0.910 36 M CB 1.738 34.277 32.600 -0.102 0.000 1.725 36 M HN 0.279 nan 8.290 nan 0.000 0.477 37 N N 2.996 121.640 118.700 -0.093 0.000 3.188 37 N HA 0.355 5.094 4.740 -0.002 0.000 0.279 37 N C -1.243 174.209 175.510 -0.096 0.000 1.213 37 N CA -0.312 52.692 53.050 -0.077 0.000 1.138 37 N CB 0.404 38.870 38.487 -0.036 0.000 1.417 37 N HN 0.646 nan 8.380 nan 0.000 0.526 38 L N 2.939 124.036 121.223 -0.210 0.000 2.426 38 L HA 0.279 4.618 4.340 -0.002 0.000 0.271 38 L C -1.502 175.328 176.870 -0.068 0.000 1.169 38 L CA -1.466 53.211 54.840 -0.271 0.000 0.836 38 L CB 0.242 41.867 42.059 -0.724 0.000 1.112 38 L HN 0.342 nan 8.230 nan 0.000 0.465 39 P HA 0.343 nan 4.420 nan 0.000 0.274 39 P C 0.001 177.436 177.300 0.225 0.000 1.237 39 P CA 0.109 63.273 63.100 0.107 0.000 0.793 39 P CB 1.076 32.812 31.700 0.060 0.000 0.977 40 G N -1.489 107.465 108.800 0.257 0.000 2.592 40 G HA2 0.296 4.255 3.960 -0.002 0.000 0.684 40 G HA3 0.296 4.255 3.960 -0.002 0.000 0.684 40 G C -0.423 174.673 174.900 0.327 0.000 1.291 40 G CA -0.288 44.967 45.100 0.258 0.000 0.891 40 G HN 0.667 nan 8.290 nan 0.000 0.544 41 K N -0.162 120.345 120.400 0.178 0.000 2.295 41 K HA 0.653 4.972 4.320 -0.002 0.000 0.270 41 K C 0.493 177.104 176.600 0.018 0.000 1.011 41 K CA 0.970 57.276 56.287 0.032 0.000 0.953 41 K CB 0.409 32.886 32.500 -0.039 0.000 0.956 41 K HN 1.945 nan 8.250 nan 0.000 0.477 42 W N -0.166 120.969 121.300 -0.275 0.000 3.042 42 W HA 0.627 5.287 4.660 -0.000 0.000 0.342 42 W C -0.929 175.436 176.519 -0.256 0.000 1.240 42 W CA -1.036 56.024 57.345 -0.475 0.000 1.166 42 W CB 0.803 29.649 29.460 -1.022 0.000 1.469 42 W HN 0.754 nan 8.180 nan 0.000 0.579 43 K N 1.090 121.504 120.400 0.022 0.000 2.426 43 K HA 0.618 4.937 4.320 -0.002 0.000 0.251 43 K C -2.884 173.857 176.600 0.234 0.000 0.941 43 K CA -1.866 54.404 56.287 -0.028 0.000 0.808 43 K CB 2.676 35.136 32.500 -0.066 0.000 1.265 43 K HN -0.026 nan 8.250 nan 0.000 0.432 44 P HA 0.155 nan 4.420 nan 0.000 0.275 44 P C -1.294 176.087 177.300 0.135 0.000 1.228 44 P CA -0.239 63.015 63.100 0.258 0.000 0.786 44 P CB 1.027 32.856 31.700 0.215 0.000 0.927 45 K N 2.015 122.490 120.400 0.124 0.000 2.536 45 K HA 0.590 4.909 4.320 -0.002 0.000 0.269 45 K C -1.339 175.326 176.600 0.108 0.000 0.965 45 K CA -0.793 55.554 56.287 0.099 0.000 0.860 45 K CB 1.823 34.379 32.500 0.094 0.000 1.423 45 K HN 0.387 nan 8.250 nan 0.000 0.438 46 M N 4.820 124.496 119.600 0.127 0.000 2.253 46 M HA 0.442 4.921 4.480 -0.002 0.000 0.314 46 M C -0.689 175.814 176.300 0.339 0.000 1.019 46 M CA -0.871 54.550 55.300 0.202 0.000 0.932 46 M CB 1.540 34.221 32.600 0.135 0.000 1.606 46 M HN 0.517 nan 8.290 nan 0.000 0.430 47 I N -0.301 120.449 120.570 0.299 0.000 2.603 47 I HA 1.035 5.204 4.170 -0.002 0.000 0.300 47 I C -0.217 175.755 176.117 -0.242 0.000 1.017 47 I CA -0.759 60.615 61.300 0.123 0.000 1.098 47 I CB 2.089 40.105 38.000 0.027 0.000 1.279 47 I HN 0.649 nan 8.210 nan 0.000 0.437 48 G N 2.168 110.499 108.800 -0.783 0.000 2.524 48 G HA2 0.797 4.756 3.960 -0.002 0.000 0.310 48 G HA3 0.797 4.756 3.960 -0.002 0.000 0.310 48 G C -0.727 173.776 174.900 -0.661 0.000 1.279 48 G CA -0.520 43.650 45.100 -1.551 0.000 0.974 48 G HN 1.123 nan 8.290 nan 0.000 0.484 49 G N -0.386 108.126 108.800 -0.479 0.000 2.772 49 G HA2 0.456 4.415 3.960 -0.002 0.000 0.284 49 G HA3 0.456 4.415 3.960 -0.002 0.000 0.284 49 G C -0.831 173.968 174.900 -0.168 0.000 1.217 49 G CA -0.916 44.034 45.100 -0.249 0.000 0.831 49 G HN 0.708 nan 8.290 nan 0.000 0.523 50 I N 1.792 122.301 120.570 -0.101 0.000 2.668 50 I HA 0.306 4.475 4.170 -0.002 0.000 0.285 50 I C 1.543 177.630 176.117 -0.051 0.000 1.168 50 I CA 2.052 63.315 61.300 -0.061 0.000 1.424 50 I CB 0.782 38.756 38.000 -0.043 0.000 1.377 50 I HN 1.209 nan 8.210 nan 0.000 0.560 51 G N 3.649 112.432 108.800 -0.028 0.000 2.258 51 G HA2 -0.057 3.902 3.960 -0.002 0.000 0.233 51 G HA3 -0.057 3.902 3.960 -0.002 0.000 0.233 51 G C 0.515 175.424 174.900 0.015 0.000 1.006 51 G CA -0.214 44.881 45.100 -0.007 0.000 0.620 51 G HN 1.510 nan 8.290 nan 0.000 0.511 52 G N -1.134 107.662 108.800 -0.005 0.000 2.295 52 G HA2 0.400 4.359 3.960 -0.002 0.000 0.195 52 G HA3 0.400 4.359 3.960 -0.002 0.000 0.195 52 G C -0.641 174.255 174.900 -0.007 0.000 1.269 52 G CA -0.092 45.059 45.100 0.086 0.000 1.170 52 G HN 1.099 nan 8.290 nan 0.000 0.511 53 F N 0.970 120.923 119.950 0.005 0.000 2.507 53 F HA 0.816 5.343 4.527 -0.001 0.000 0.327 53 F C 0.984 176.788 175.800 0.006 0.000 1.068 53 F CA -0.426 57.578 58.000 0.006 0.000 0.965 53 F CB 1.815 40.820 39.000 0.008 0.000 1.192 53 F HN 0.643 nan 8.300 nan 0.000 0.476 54 I N -0.357 120.315 120.570 0.169 0.000 2.846 54 I HA 0.672 4.841 4.170 -0.002 0.000 0.307 54 I C -1.026 175.164 176.117 0.120 0.000 1.053 54 I CA -1.366 59.999 61.300 0.109 0.000 1.050 54 I CB 1.994 40.022 38.000 0.047 0.000 1.239 54 I HN 0.338 nan 8.210 nan 0.000 0.439 55 K N 4.278 124.728 120.400 0.082 0.000 2.258 55 K HA 0.615 4.934 4.320 -0.002 0.000 0.284 55 K C -0.876 175.751 176.600 0.045 0.000 1.051 55 K CA -0.364 55.967 56.287 0.072 0.000 0.923 55 K CB 1.043 33.577 32.500 0.057 0.000 1.046 55 K HN 0.685 nan 8.250 nan 0.000 0.474 56 V N 1.036 120.982 119.914 0.053 0.000 3.126 56 V HA 0.697 4.816 4.120 -0.002 0.000 0.314 56 V C -0.801 175.307 176.094 0.024 0.000 1.138 56 V CA -1.158 61.158 62.300 0.027 0.000 1.034 56 V CB 1.905 33.755 31.823 0.045 0.000 1.075 56 V HN 0.725 nan 8.190 nan 0.000 0.442 57 R N 1.399 121.881 120.500 -0.030 0.000 2.387 57 R HA 0.487 4.826 4.340 -0.002 0.000 0.314 57 R C -0.815 175.505 176.300 0.034 0.000 0.958 57 R CA -0.475 55.584 56.100 -0.068 0.000 0.846 57 R CB 2.014 31.968 30.300 -0.577 0.000 1.147 57 R HN 0.895 nan 8.270 nan 0.000 0.447 58 Q N 3.495 123.337 119.800 0.070 0.000 2.322 58 Q HA 0.199 4.538 4.340 -0.002 0.000 0.256 58 Q C -1.398 174.604 176.000 0.004 0.000 0.960 58 Q CA -0.354 55.499 55.803 0.084 0.000 0.934 58 Q CB 0.659 29.447 28.738 0.083 0.000 1.200 58 Q HN 0.508 nan 8.270 nan 0.000 0.435 59 Y N 2.296 122.670 120.300 0.123 0.000 2.360 59 Y HA 0.332 4.882 4.550 -0.001 0.000 0.337 59 Y C -0.189 175.758 175.900 0.078 0.000 1.039 59 Y CA -0.727 57.445 58.100 0.120 0.000 1.109 59 Y CB 1.549 40.062 38.460 0.087 0.000 1.201 59 Y HN 0.585 nan 8.280 nan 0.000 0.458 60 D N 2.264 122.787 120.400 0.204 0.000 2.228 60 D HA 0.181 4.820 4.640 -0.002 0.000 0.247 60 D C -0.364 176.004 176.300 0.114 0.000 0.995 60 D CA -0.302 53.774 54.000 0.127 0.000 0.903 60 D CB 1.342 42.191 40.800 0.082 0.000 1.205 60 D HN 0.458 nan 8.370 nan 0.000 0.459 61 Q N 0.295 120.143 119.800 0.080 0.000 2.451 61 Q HA -0.164 4.175 4.340 -0.002 0.000 0.305 61 Q C -0.593 175.444 176.000 0.062 0.000 1.345 61 Q CA 0.642 56.481 55.803 0.061 0.000 0.854 61 Q CB -1.070 27.699 28.738 0.052 0.000 1.162 61 Q HN 0.421 nan 8.270 nan 0.000 0.440 62 I N 1.543 122.151 120.570 0.063 0.000 2.325 62 I HA 0.260 4.429 4.170 -0.002 0.000 0.291 62 I C -1.814 174.317 176.117 0.024 0.000 1.019 62 I CA -2.290 59.035 61.300 0.041 0.000 1.302 62 I CB 0.833 38.851 38.000 0.030 0.000 1.401 62 I HN -0.113 nan 8.210 nan 0.000 0.485 63 P HA 0.402 nan 4.420 nan 0.000 0.275 63 P C -0.518 176.785 177.300 0.006 0.000 1.227 63 P CA -0.170 62.938 63.100 0.013 0.000 0.781 63 P CB 1.314 33.020 31.700 0.011 0.000 0.906 64 I N 0.674 121.251 120.570 0.011 0.000 2.692 64 I HA 0.339 4.508 4.170 -0.002 0.000 0.293 64 I C -1.061 175.067 176.117 0.018 0.000 1.200 64 I CA -0.860 60.445 61.300 0.008 0.000 1.036 64 I CB 2.230 40.234 38.000 0.007 0.000 1.258 64 I HN 0.221 nan 8.210 nan 0.000 0.421 65 E N 7.218 127.429 120.200 0.018 0.000 2.171 65 E HA 0.578 4.927 4.350 -0.002 0.000 0.271 65 E C -1.505 175.118 176.600 0.038 0.000 0.916 65 E CA -0.709 55.710 56.400 0.032 0.000 0.774 65 E CB 1.705 31.419 29.700 0.023 0.000 1.128 65 E HN 0.516 nan 8.360 nan 0.000 0.403 66 I N 4.240 124.848 120.570 0.063 0.000 2.420 66 I HA 0.178 4.347 4.170 -0.002 0.000 0.282 66 I C -0.298 175.882 176.117 0.105 0.000 1.019 66 I CA -0.756 60.578 61.300 0.056 0.000 1.130 66 I CB 1.227 39.245 38.000 0.029 0.000 1.262 66 I HN 0.738 nan 8.210 nan 0.000 0.454 67 C N 4.431 123.784 119.300 0.088 0.000 4.235 67 C HA -0.143 4.316 4.460 -0.002 0.000 0.301 67 C C 1.612 176.713 174.990 0.184 0.000 1.409 67 C CA 0.337 59.428 59.018 0.122 0.000 2.024 67 C CB -2.715 25.097 27.740 0.120 0.000 1.286 67 C HN 1.351 nan 8.230 nan 0.000 0.746 68 G N -1.270 107.588 108.800 0.097 0.000 2.184 68 G HA2 -0.258 3.701 3.960 -0.002 0.000 0.264 68 G HA3 -0.258 3.701 3.960 -0.002 0.000 0.264 68 G C -0.321 174.545 174.900 -0.057 0.000 0.975 68 G CA 0.801 45.907 45.100 0.010 0.000 0.642 68 G HN 0.944 nan 8.290 nan 0.000 0.536 69 H N 0.674 119.744 119.070 0.001 0.000 2.467 69 H HA 0.566 5.120 4.556 -0.002 0.000 0.326 69 H C 0.489 175.818 175.328 0.002 0.000 1.094 69 H CA -0.300 55.749 56.048 0.002 0.000 1.253 69 H CB 0.960 30.724 29.762 0.002 0.000 1.439 69 H HN 0.225 nan 8.280 nan 0.000 0.479 70 K N 2.023 122.473 120.400 0.085 0.000 2.249 70 K HA 0.658 4.977 4.320 -0.002 0.000 0.280 70 K C -0.457 176.179 176.600 0.060 0.000 1.033 70 K CA -0.485 55.834 56.287 0.052 0.000 0.946 70 K CB 1.204 33.719 32.500 0.024 0.000 1.005 70 K HN 0.650 nan 8.250 nan 0.000 0.469 71 A N 2.980 125.826 122.820 0.043 0.000 2.566 71 A HA 0.801 5.120 4.320 -0.002 0.000 0.292 71 A C -1.493 176.108 177.584 0.028 0.000 1.112 71 A CA -0.805 51.253 52.037 0.036 0.000 0.707 71 A CB 1.394 20.414 19.000 0.033 0.000 1.302 71 A HN 0.767 nan 8.150 nan 0.000 0.409 72 I N 0.146 120.732 120.570 0.027 0.000 2.627 72 I HA 0.647 4.816 4.170 -0.002 0.000 0.288 72 I C -0.211 175.924 176.117 0.030 0.000 1.202 72 I CA 0.391 61.708 61.300 0.027 0.000 1.050 72 I CB 1.694 39.709 38.000 0.026 0.000 1.264 72 I HN 1.330 nan 8.210 nan 0.000 0.429 73 G N 3.818 112.639 108.800 0.036 0.000 2.428 73 G HA2 0.287 4.246 3.960 -0.002 0.000 0.305 73 G HA3 0.287 4.246 3.960 -0.002 0.000 0.305 73 G C -1.326 173.607 174.900 0.056 0.000 1.260 73 G CA -0.490 44.635 45.100 0.041 0.000 0.853 73 G HN 0.415 nan 8.290 nan 0.000 0.480 74 T N 0.720 115.309 114.554 0.058 0.000 2.851 74 T HA 0.504 4.853 4.350 -0.002 0.000 0.298 74 T C 0.308 175.056 174.700 0.079 0.000 0.977 74 T CA 0.267 62.414 62.100 0.079 0.000 1.126 74 T CB 0.903 69.813 68.868 0.069 0.000 0.916 74 T HN 1.469 nan 8.240 nan 0.000 0.529 75 V N 2.449 122.430 119.914 0.112 0.000 2.656 75 V HA 0.688 4.807 4.120 -0.002 0.000 0.307 75 V C -0.780 175.403 176.094 0.149 0.000 1.051 75 V CA -1.191 61.167 62.300 0.097 0.000 0.893 75 V CB 1.475 33.331 31.823 0.055 0.000 0.999 75 V HN 0.741 nan 8.190 nan 0.000 0.426 76 L N 4.685 125.970 121.223 0.103 0.000 2.272 76 L HA 0.684 5.023 4.340 -0.002 0.000 0.289 76 L C -0.552 176.368 176.870 0.083 0.000 1.032 76 L CA -0.729 54.174 54.840 0.106 0.000 0.810 76 L CB 1.737 43.836 42.059 0.068 0.000 1.205 76 L HN 0.528 nan 8.230 nan 0.000 0.422 77 V N 2.585 122.563 119.914 0.107 0.000 2.417 77 V HA 0.930 5.049 4.120 -0.002 0.000 0.291 77 V C 0.431 176.526 176.094 0.001 0.000 1.024 77 V CA -0.207 62.120 62.300 0.045 0.000 0.861 77 V CB 1.326 33.182 31.823 0.055 0.000 0.985 77 V HN 0.998 nan 8.190 nan 0.000 0.436 78 G N 5.188 113.979 108.800 -0.015 0.000 2.340 78 G HA2 0.437 4.396 3.960 -0.002 0.000 0.299 78 G HA3 0.437 4.396 3.960 -0.002 0.000 0.299 78 G C -3.142 171.747 174.900 -0.018 0.000 1.291 78 G CA -0.544 44.543 45.100 -0.022 0.000 0.841 78 G HN 0.385 nan 8.290 nan 0.000 0.500 79 P HA 0.187 nan 4.420 nan 0.000 0.225 79 P C 0.281 177.577 177.300 -0.007 0.000 1.768 79 P CA 0.263 63.356 63.100 -0.010 0.000 0.943 79 P CB -0.132 31.564 31.700 -0.005 0.000 1.936 80 T N 2.129 116.677 114.554 -0.010 0.000 2.907 80 T HA 0.230 4.579 4.350 -0.002 0.000 0.298 80 T C -1.124 173.569 174.700 -0.013 0.000 1.017 80 T CA -1.835 60.258 62.100 -0.012 0.000 1.118 80 T CB 0.599 69.459 68.868 -0.013 0.000 0.948 80 T HN 0.086 nan 8.240 nan 0.000 0.531 81 P HA 0.125 nan 4.420 nan 0.000 0.229 81 P C -0.259 177.034 177.300 -0.012 0.000 1.160 81 P CA 0.329 63.422 63.100 -0.011 0.000 0.777 81 P CB 0.237 31.930 31.700 -0.011 0.000 0.814 82 V N 0.368 120.274 119.914 -0.013 0.000 2.888 82 V HA 0.258 4.377 4.120 -0.002 0.000 0.309 82 V C -0.234 175.852 176.094 -0.013 0.000 1.114 82 V CA -1.047 61.246 62.300 -0.012 0.000 0.940 82 V CB 2.102 33.918 31.823 -0.012 0.000 1.021 82 V HN -0.094 nan 8.190 nan 0.000 0.426 83 N N 3.248 121.940 118.700 -0.013 0.000 2.475 83 N HA 0.456 5.195 4.740 -0.002 0.000 0.267 83 N C -0.838 174.665 175.510 -0.011 0.000 1.169 83 N CA 0.162 53.204 53.050 -0.013 0.000 0.947 83 N CB 1.390 39.869 38.487 -0.013 0.000 1.061 83 N HN 0.550 nan 8.380 nan 0.000 0.466 84 I N 3.433 123.997 120.570 -0.011 0.000 2.410 84 I HA 0.261 4.430 4.170 -0.002 0.000 0.286 84 I C -0.263 175.850 176.117 -0.008 0.000 1.009 84 I CA -0.708 60.586 61.300 -0.011 0.000 1.111 84 I CB 1.558 39.550 38.000 -0.014 0.000 1.262 84 I HN 0.171 nan 8.210 nan 0.000 0.443 85 I N 5.838 126.403 120.570 -0.008 0.000 2.301 85 I HA 0.328 4.497 4.170 -0.002 0.000 0.292 85 I C 0.929 177.041 176.117 -0.008 0.000 1.046 85 I CA 0.082 61.378 61.300 -0.006 0.000 1.282 85 I CB 0.446 38.441 38.000 -0.008 0.000 1.409 85 I HN 0.582 nan 8.210 nan 0.000 0.484 86 G N 5.731 114.529 108.800 -0.004 0.000 2.535 86 G HA2 0.363 4.322 3.960 -0.002 0.000 0.303 86 G HA3 0.363 4.322 3.960 -0.002 0.000 0.303 86 G C 0.883 175.782 174.900 -0.003 0.000 1.237 86 G CA -0.538 44.559 45.100 -0.004 0.000 0.986 86 G HN 0.567 nan 8.290 nan 0.000 0.494 87 R N 0.082 120.581 120.500 -0.002 0.000 2.152 87 R HA -0.130 4.210 4.340 -0.002 0.000 0.232 87 R C 2.407 178.708 176.300 0.002 0.000 1.117 87 R CA 1.367 57.466 56.100 -0.002 0.000 0.981 87 R CB -0.134 30.165 30.300 -0.001 0.000 0.870 87 R HN 0.711 nan 8.270 nan 0.000 0.451 88 N N 1.201 119.905 118.700 0.007 0.000 2.205 88 N HA -0.196 4.543 4.740 -0.002 0.000 0.186 88 N C 1.518 177.034 175.510 0.011 0.000 1.015 88 N CA 1.479 54.536 53.050 0.011 0.000 0.862 88 N CB -0.252 38.245 38.487 0.018 0.000 0.986 88 N HN 0.302 nan 8.380 nan 0.000 0.429 89 L N -0.259 120.969 121.223 0.008 0.000 2.357 89 L HA 0.210 4.549 4.340 -0.002 0.000 0.211 89 L C 2.465 179.333 176.870 -0.003 0.000 1.075 89 L CA 0.014 54.858 54.840 0.007 0.000 0.830 89 L CB -0.201 41.863 42.059 0.008 0.000 0.996 89 L HN -0.019 nan 8.230 nan 0.000 0.467 90 L N 0.315 121.532 121.223 -0.010 0.000 2.042 90 L HA -0.215 4.124 4.340 -0.002 0.000 0.210 90 L C 2.843 179.699 176.870 -0.023 0.000 1.076 90 L CA 2.063 56.890 54.840 -0.022 0.000 0.749 90 L CB -1.055 40.991 42.059 -0.021 0.000 0.893 90 L HN 0.459 nan 8.230 nan 0.000 0.432 91 T N -3.356 111.192 114.554 -0.011 0.000 2.788 91 T HA -0.242 4.107 4.350 -0.002 0.000 0.268 91 T C 1.760 176.457 174.700 -0.004 0.000 1.044 91 T CA 1.112 63.207 62.100 -0.008 0.000 1.139 91 T CB -0.333 68.535 68.868 -0.001 0.000 0.867 91 T HN 0.392 nan 8.240 nan 0.000 0.454 92 Q N 0.934 120.735 119.800 0.002 0.000 2.167 92 Q HA 0.082 4.421 4.340 -0.002 0.000 0.202 92 Q C 2.344 178.354 176.000 0.017 0.000 0.970 92 Q CA 1.387 57.197 55.803 0.013 0.000 0.855 92 Q CB -0.439 28.311 28.738 0.019 0.000 0.911 92 Q HN 0.866 nan 8.270 nan 0.000 0.438 93 I N -4.360 116.206 120.570 -0.008 0.000 3.883 93 I HA 0.375 4.544 4.170 -0.002 0.000 0.326 93 I C 0.793 176.856 176.117 -0.091 0.000 1.283 93 I CA 0.501 61.776 61.300 -0.041 0.000 1.161 93 I CB 0.231 38.163 38.000 -0.113 0.000 1.012 93 I HN 0.130 nan 8.210 nan 0.000 0.421 94 G N 1.338 110.110 108.800 -0.047 0.000 2.142 94 G HA2 -0.279 3.680 3.960 -0.002 0.000 0.225 94 G HA3 -0.279 3.680 3.960 -0.002 0.000 0.225 94 G C 0.148 175.015 174.900 -0.055 0.000 1.015 94 G CA -0.010 45.067 45.100 -0.037 0.000 0.716 94 G HN 0.559 nan 8.290 nan 0.000 0.508 95 C N 2.267 121.531 119.300 -0.061 0.000 2.499 95 C HA 0.794 5.253 4.460 -0.002 0.000 0.386 95 C C 1.201 176.171 174.990 -0.033 0.000 1.293 95 C CA 0.748 59.731 59.018 -0.058 0.000 1.884 95 C CB -0.526 27.177 27.740 -0.060 0.000 2.509 95 C HN 1.012 nan 8.230 nan 0.000 0.566 96 T N 4.631 119.169 114.554 -0.027 0.000 2.916 96 T HA 0.628 4.977 4.350 -0.002 0.000 0.292 96 T C -0.719 173.981 174.700 -0.000 0.000 1.055 96 T CA -0.809 61.283 62.100 -0.014 0.000 1.009 96 T CB 1.039 69.896 68.868 -0.018 0.000 1.118 96 T HN 0.590 nan 8.240 nan 0.000 0.497 97 L N 1.866 123.101 121.223 0.020 0.000 2.334 97 L HA 0.564 4.903 4.340 -0.002 0.000 0.277 97 L C -0.396 176.513 176.870 0.065 0.000 1.075 97 L CA -0.772 54.106 54.840 0.063 0.000 0.804 97 L CB 0.996 43.124 42.059 0.114 0.000 1.174 97 L HN 0.750 nan 8.230 nan 0.000 0.438 98 N N 2.951 121.711 118.700 0.100 0.000 2.371 98 N HA 0.697 5.436 4.740 -0.002 0.000 0.291 98 N C -1.225 174.384 175.510 0.166 0.000 1.053 98 N CA -0.497 52.575 53.050 0.036 0.000 0.870 98 N CB 1.907 40.394 38.487 0.000 0.000 1.503 98 N HN 0.403 nan 8.380 nan 0.000 0.485 99 F N 0.000 119.929 119.950 -0.036 0.000 2.286 99 F HA 0.000 4.526 4.527 -0.002 0.000 0.279 99 F CA 0.000 57.977 58.000 -0.038 0.000 1.383 99 F CB 0.000 38.971 39.000 -0.048 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574