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 1sdu_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTIKIGGQLK EALLDTGADD TVIEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QIIIEIAGHK AIGTVLVGPT PVNIIGRNLM 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 0.000 177.306 177.300 0.010 0.000 1.155 1 P CA 0.000 63.115 63.100 0.026 0.000 0.800 1 P CB 0.000 31.718 31.700 0.031 0.000 0.726 2 Q N 0.722 120.532 119.800 0.016 0.000 2.340 2 Q HA 0.752 5.091 4.340 -0.002 0.000 0.268 2 Q C -1.381 174.629 176.000 0.017 0.000 1.031 2 Q CA -0.655 55.156 55.803 0.013 0.000 0.804 2 Q CB 1.296 30.046 28.738 0.020 0.000 1.286 2 Q HN 0.414 nan 8.270 nan 0.000 0.448 3 I N 3.550 124.125 120.570 0.008 0.000 2.410 3 I HA 0.285 4.454 4.170 -0.002 0.000 0.286 3 I C 0.356 176.473 176.117 -0.001 0.000 1.009 3 I CA -0.758 60.549 61.300 0.012 0.000 1.111 3 I CB 1.917 39.919 38.000 0.004 0.000 1.262 3 I HN 0.703 nan 8.210 nan 0.000 0.443 4 T N 3.328 117.892 114.554 0.017 0.000 2.754 4 T HA 0.457 4.806 4.350 -0.002 0.000 0.286 4 T C 0.496 175.151 174.700 -0.075 0.000 0.997 4 T CA -0.502 61.573 62.100 -0.041 0.000 0.982 4 T CB 1.255 70.147 68.868 0.040 0.000 1.027 4 T HN 0.498 nan 8.240 nan 0.000 0.529 5 L N -0.415 120.669 121.223 -0.231 0.000 3.014 5 L HA 0.321 4.660 4.340 -0.002 0.000 0.263 5 L C 1.241 178.027 176.870 -0.141 0.000 1.207 5 L CA -0.546 54.188 54.840 -0.176 0.000 1.017 5 L CB -0.175 41.761 42.059 -0.205 0.000 1.360 5 L HN 0.771 nan 8.230 nan 0.000 0.560 6 W N 1.873 123.166 121.300 -0.011 0.000 2.350 6 W HA -0.131 4.528 4.660 -0.002 0.000 0.289 6 W C 1.322 177.834 176.519 -0.011 0.000 1.215 6 W CA 0.558 57.897 57.345 -0.011 0.000 1.236 6 W CB 0.100 29.555 29.460 -0.008 0.000 1.130 6 W HN 0.121 nan 8.180 nan 0.000 0.541 7 K N -0.314 120.210 120.400 0.206 0.000 2.395 7 K HA 0.533 4.852 4.320 -0.002 0.000 0.245 7 K C -0.334 176.302 176.600 0.059 0.000 1.017 7 K CA -1.072 55.283 56.287 0.113 0.000 0.852 7 K CB 0.973 33.532 32.500 0.097 0.000 1.311 7 K HN -0.271 nan 8.250 nan 0.000 0.452 8 R N 1.329 121.851 120.500 0.037 0.000 2.537 8 R HA 0.041 4.380 4.340 -0.002 0.000 0.281 8 R C -1.922 174.387 176.300 0.016 0.000 0.988 8 R CA -1.010 55.099 56.100 0.016 0.000 1.077 8 R CB -0.165 30.142 30.300 0.010 0.000 0.932 8 R HN 0.463 nan 8.270 nan 0.000 0.409 9 P HA 0.093 nan 4.420 nan 0.000 0.247 9 P C -0.693 176.608 177.300 0.002 0.000 1.756 9 P CA 0.122 63.225 63.100 0.004 0.000 1.117 9 P CB 0.201 31.896 31.700 -0.008 0.000 1.869 10 L N 3.385 124.613 121.223 0.008 0.000 2.312 10 L HA 0.536 4.875 4.340 -0.002 0.000 0.281 10 L C 0.898 177.773 176.870 0.008 0.000 1.070 10 L CA -0.838 54.006 54.840 0.006 0.000 0.805 10 L CB 1.551 43.614 42.059 0.008 0.000 1.174 10 L HN 0.130 nan 8.230 nan 0.000 0.434 11 V N -0.910 119.008 119.914 0.006 0.000 3.102 11 V HA 0.597 4.715 4.120 -0.002 0.000 0.312 11 V C -0.107 175.993 176.094 0.009 0.000 1.135 11 V CA -0.693 61.612 62.300 0.009 0.000 1.022 11 V CB 1.866 33.695 31.823 0.009 0.000 1.056 11 V HN 0.645 nan 8.190 nan 0.000 0.436 12 T N 3.870 118.432 114.554 0.013 0.000 2.869 12 T HA 0.667 5.016 4.350 -0.002 0.000 0.295 12 T C 0.005 174.713 174.700 0.013 0.000 0.987 12 T CA 0.177 62.284 62.100 0.011 0.000 1.109 12 T CB 0.480 69.356 68.868 0.012 0.000 0.932 12 T HN 0.949 nan 8.240 nan 0.000 0.518 13 I N -0.329 120.245 120.570 0.007 0.000 2.846 13 I HA 0.766 4.935 4.170 -0.002 0.000 0.307 13 I C -0.652 175.466 176.117 0.001 0.000 1.053 13 I CA -1.259 60.045 61.300 0.007 0.000 1.050 13 I CB 2.187 40.188 38.000 0.002 0.000 1.239 13 I HN 0.355 nan 8.210 nan 0.000 0.439 14 K N 5.130 125.531 120.400 0.002 0.000 2.376 14 K HA 0.702 5.021 4.320 -0.002 0.000 0.257 14 K C -1.831 174.763 176.600 -0.010 0.000 0.939 14 K CA -0.703 55.581 56.287 -0.005 0.000 0.809 14 K CB 2.112 34.611 32.500 -0.002 0.000 1.121 14 K HN 0.837 nan 8.250 nan 0.000 0.425 15 I N 2.507 123.064 120.570 -0.021 0.000 2.680 15 I HA 0.326 4.495 4.170 -0.002 0.000 0.291 15 I C 0.326 176.416 176.117 -0.044 0.000 1.244 15 I CA 0.089 61.369 61.300 -0.033 0.000 1.042 15 I CB 1.843 39.819 38.000 -0.042 0.000 1.277 15 I HN 0.881 nan 8.210 nan 0.000 0.423 16 G N 4.455 113.225 108.800 -0.050 0.000 2.203 16 G HA2 -0.152 3.807 3.960 -0.002 0.000 0.263 16 G HA3 -0.152 3.807 3.960 -0.002 0.000 0.263 16 G C 1.054 175.931 174.900 -0.037 0.000 1.012 16 G CA 0.550 45.616 45.100 -0.056 0.000 0.749 16 G HN 2.148 nan 8.290 nan 0.000 0.512 17 G N -2.105 106.679 108.800 -0.026 0.000 2.143 17 G HA2 -0.199 3.760 3.960 -0.002 0.000 0.249 17 G HA3 -0.199 3.760 3.960 -0.002 0.000 0.249 17 G C 0.064 174.953 174.900 -0.019 0.000 0.981 17 G CA 1.048 46.137 45.100 -0.019 0.000 0.665 17 G HN 1.234 nan 8.290 nan 0.000 0.528 18 Q N -0.614 119.173 119.800 -0.022 0.000 2.365 18 Q HA 0.689 5.028 4.340 -0.002 0.000 0.269 18 Q C -0.089 175.901 176.000 -0.017 0.000 1.061 18 Q CA -0.859 54.931 55.803 -0.020 0.000 0.816 18 Q CB 2.145 30.867 28.738 -0.027 0.000 1.325 18 Q HN 0.284 nan 8.270 nan 0.000 0.446 19 L N 2.294 123.509 121.223 -0.013 0.000 2.312 19 L HA 0.536 4.875 4.340 -0.002 0.000 0.281 19 L C -0.235 176.629 176.870 -0.010 0.000 1.070 19 L CA -0.246 54.588 54.840 -0.009 0.000 0.805 19 L CB 0.754 42.810 42.059 -0.005 0.000 1.174 19 L HN 0.468 nan 8.230 nan 0.000 0.434 20 K N 2.029 122.424 120.400 -0.009 0.000 2.509 20 K HA 0.460 4.779 4.320 -0.002 0.000 0.266 20 K C -1.291 175.305 176.600 -0.006 0.000 0.987 20 K CA -1.042 55.239 56.287 -0.010 0.000 0.868 20 K CB 2.383 34.874 32.500 -0.015 0.000 1.421 20 K HN 0.333 nan 8.250 nan 0.000 0.444 21 E N 0.863 121.060 120.200 -0.005 0.000 2.216 21 E HA 0.569 4.918 4.350 -0.002 0.000 0.279 21 E C -1.007 175.590 176.600 -0.005 0.000 0.997 21 E CA -0.474 55.924 56.400 -0.003 0.000 0.817 21 E CB 1.899 31.598 29.700 -0.001 0.000 1.096 21 E HN 0.658 nan 8.360 nan 0.000 0.393 22 A N 2.470 125.288 122.820 -0.003 0.000 2.539 22 A HA 0.531 4.850 4.320 -0.002 0.000 0.296 22 A C -1.467 176.114 177.584 -0.005 0.000 1.073 22 A CA -0.738 51.296 52.037 -0.006 0.000 0.700 22 A CB 1.252 20.248 19.000 -0.007 0.000 1.296 22 A HN 0.421 nan 8.150 nan 0.000 0.405 23 L N 1.576 122.794 121.223 -0.008 0.000 2.276 23 L HA 0.541 4.880 4.340 -0.002 0.000 0.286 23 L C -0.726 176.137 176.870 -0.012 0.000 1.061 23 L CA -0.208 54.626 54.840 -0.009 0.000 0.807 23 L CB 0.538 42.590 42.059 -0.011 0.000 1.177 23 L HN 0.572 nan 8.230 nan 0.000 0.429 24 L N 5.193 126.408 121.223 -0.013 0.000 2.385 24 L HA 0.268 4.606 4.340 -0.002 0.000 0.281 24 L C -0.408 176.451 176.870 -0.019 0.000 1.106 24 L CA 0.013 54.843 54.840 -0.017 0.000 0.856 24 L CB 0.270 42.316 42.059 -0.021 0.000 1.186 24 L HN 0.595 nan 8.230 nan 0.000 0.453 25 D N 1.849 122.238 120.400 -0.018 0.000 2.420 25 D HA 0.105 4.744 4.640 -0.002 0.000 0.255 25 D C 1.163 177.452 176.300 -0.019 0.000 1.185 25 D CA -0.396 53.592 54.000 -0.020 0.000 0.904 25 D CB 1.426 42.214 40.800 -0.020 0.000 1.102 25 D HN 0.566 nan 8.370 nan 0.000 0.534 26 T N -0.277 114.265 114.554 -0.020 0.000 3.007 26 T HA 0.010 4.359 4.350 -0.002 0.000 0.270 26 T C 1.747 176.438 174.700 -0.016 0.000 1.107 26 T CA 0.783 62.873 62.100 -0.015 0.000 1.118 26 T CB 0.051 68.911 68.868 -0.012 0.000 0.889 26 T HN 0.294 nan 8.240 nan 0.000 0.506 27 G N 0.826 109.613 108.800 -0.022 0.000 2.712 27 G HA2 0.451 4.410 3.960 -0.002 0.000 0.212 27 G HA3 0.451 4.410 3.960 -0.002 0.000 0.212 27 G C 0.548 175.433 174.900 -0.024 0.000 1.142 27 G CA 0.063 45.149 45.100 -0.024 0.000 0.789 27 G HN 0.821 nan 8.290 nan 0.000 0.535 28 A N 0.605 123.412 122.820 -0.022 0.000 2.276 28 A HA 0.502 4.821 4.320 -0.002 0.000 0.300 28 A C 0.743 178.319 177.584 -0.014 0.000 1.235 28 A CA -0.425 51.599 52.037 -0.022 0.000 0.867 28 A CB 0.680 19.668 19.000 -0.021 0.000 1.137 28 A HN 0.059 nan 8.150 nan 0.000 0.527 29 D N 0.964 121.356 120.400 -0.012 0.000 2.144 29 D HA -0.042 4.597 4.640 -0.002 0.000 0.200 29 D C 0.002 176.304 176.300 0.004 0.000 0.978 29 D CA 1.533 55.532 54.000 -0.002 0.000 0.833 29 D CB 0.236 41.036 40.800 0.001 0.000 0.961 29 D HN 0.611 nan 8.370 nan 0.000 0.470 30 D N -0.789 119.613 120.400 0.003 0.000 2.450 30 D HA 0.283 4.922 4.640 -0.002 0.000 0.238 30 D C -0.381 175.923 176.300 0.007 0.000 1.020 30 D CA -0.349 53.658 54.000 0.011 0.000 1.010 30 D CB 1.555 42.366 40.800 0.018 0.000 1.342 30 D HN -0.283 nan 8.370 nan 0.000 0.530 31 T N 0.494 115.057 114.554 0.015 0.000 2.767 31 T HA 0.469 4.818 4.350 -0.002 0.000 0.284 31 T C -0.247 174.462 174.700 0.015 0.000 0.973 31 T CA -0.499 61.608 62.100 0.011 0.000 0.996 31 T CB 0.894 69.771 68.868 0.015 0.000 0.927 31 T HN 0.034 nan 8.240 nan 0.000 0.456 32 V N 5.482 125.398 119.914 0.005 0.000 2.443 32 V HA 0.487 4.606 4.120 -0.002 0.000 0.293 32 V C -0.545 175.545 176.094 -0.006 0.000 1.021 32 V CA -0.948 61.354 62.300 0.004 0.000 0.848 32 V CB 1.457 33.278 31.823 -0.003 0.000 0.998 32 V HN 0.721 nan 8.190 nan 0.000 0.424 33 I N 2.788 123.353 120.570 -0.009 0.000 2.493 33 I HA 0.456 4.625 4.170 -0.002 0.000 0.298 33 I C 0.637 176.737 176.117 -0.028 0.000 0.998 33 I CA -0.790 60.496 61.300 -0.022 0.000 1.137 33 I CB 1.921 39.899 38.000 -0.035 0.000 1.310 33 I HN 0.688 nan 8.210 nan 0.000 0.445 34 E N 2.340 122.523 120.200 -0.029 0.000 2.437 34 E HA -0.065 4.284 4.350 -0.002 0.000 0.263 34 E C -0.064 176.511 176.600 -0.041 0.000 1.030 34 E CA -0.079 56.302 56.400 -0.030 0.000 0.934 34 E CB 0.439 30.124 29.700 -0.026 0.000 0.943 34 E HN 0.355 nan 8.360 nan 0.000 0.444 35 E N 3.134 123.309 120.200 -0.041 0.000 2.820 35 E HA -0.103 4.246 4.350 -0.002 0.000 0.251 35 E C -0.801 175.765 176.600 -0.056 0.000 0.944 35 E CA 0.958 57.327 56.400 -0.051 0.000 0.955 35 E CB -0.033 29.641 29.700 -0.044 0.000 0.904 35 E HN 0.423 nan 8.360 nan 0.000 0.513 36 M N 1.608 121.163 119.600 -0.076 0.000 2.520 36 M HA 0.427 4.906 4.480 -0.002 0.000 0.280 36 M C -0.977 175.264 176.300 -0.098 0.000 1.232 36 M CA -0.779 54.473 55.300 -0.080 0.000 0.892 36 M CB 2.010 34.557 32.600 -0.089 0.000 1.728 36 M HN 0.043 nan 8.290 nan 0.000 0.475 37 S N 2.460 118.114 115.700 -0.076 0.000 3.940 37 S HA 0.375 4.844 4.470 -0.002 0.000 0.210 37 S C -0.367 174.184 174.600 -0.081 0.000 1.419 37 S CA -0.549 57.616 58.200 -0.059 0.000 0.912 37 S CB -0.735 62.449 63.200 -0.026 0.000 1.489 37 S HN 0.472 nan 8.310 nan 0.000 0.469 38 L N 4.627 125.743 121.223 -0.178 0.000 2.416 38 L HA 0.404 4.743 4.340 -0.002 0.000 0.272 38 L C -1.794 175.029 176.870 -0.079 0.000 1.161 38 L CA -1.598 53.083 54.840 -0.265 0.000 0.845 38 L CB -0.082 41.550 42.059 -0.712 0.000 1.119 38 L HN 0.238 nan 8.230 nan 0.000 0.464 39 P HA 0.532 nan 4.420 nan 0.000 0.278 39 P C -0.137 177.307 177.300 0.241 0.000 1.258 39 P CA 0.001 63.169 63.100 0.114 0.000 0.811 39 P CB 1.056 32.795 31.700 0.065 0.000 1.063 40 G N 0.775 109.729 108.800 0.255 0.000 2.660 40 G HA2 -0.151 3.808 3.960 -0.002 0.000 0.215 40 G HA3 -0.151 3.808 3.960 -0.002 0.000 0.215 40 G C -0.758 174.326 174.900 0.308 0.000 1.345 40 G CA -0.795 44.448 45.100 0.238 0.000 0.877 40 G HN 0.711 nan 8.290 nan 0.000 0.549 41 R N 0.030 120.624 120.500 0.157 0.000 2.582 41 R HA 0.576 4.915 4.340 -0.002 0.000 0.271 41 R C 0.450 176.734 176.300 -0.026 0.000 1.078 41 R CA 0.494 56.591 56.100 -0.005 0.000 1.127 41 R CB 0.678 30.933 30.300 -0.076 0.000 1.038 41 R HN 0.753 nan 8.270 nan 0.000 0.500 42 W N 0.332 121.462 121.300 -0.283 0.000 3.042 42 W HA 0.558 5.218 4.660 -0.001 0.000 0.342 42 W C -1.567 174.799 176.519 -0.256 0.000 1.240 42 W CA -1.015 56.038 57.345 -0.488 0.000 1.166 42 W CB 1.000 29.836 29.460 -1.039 0.000 1.469 42 W HN 0.374 nan 8.180 nan 0.000 0.579 43 K N 1.993 122.431 120.400 0.062 0.000 2.378 43 K HA 0.486 4.805 4.320 -0.002 0.000 0.252 43 K C -2.624 174.138 176.600 0.269 0.000 0.931 43 K CA -1.705 54.587 56.287 0.007 0.000 0.794 43 K CB 2.543 35.034 32.500 -0.014 0.000 1.181 43 K HN -0.068 nan 8.250 nan 0.000 0.425 44 P HA 0.105 nan 4.420 nan 0.000 0.268 44 P C -1.469 175.918 177.300 0.145 0.000 1.205 44 P CA -0.135 63.132 63.100 0.278 0.000 0.771 44 P CB 0.779 32.602 31.700 0.204 0.000 0.858 45 K N 1.968 122.445 120.400 0.128 0.000 2.536 45 K HA 0.599 4.918 4.320 -0.002 0.000 0.269 45 K C -1.304 175.359 176.600 0.106 0.000 0.965 45 K CA -0.754 55.593 56.287 0.100 0.000 0.860 45 K CB 1.383 33.941 32.500 0.095 0.000 1.423 45 K HN 0.286 nan 8.250 nan 0.000 0.438 46 M N 4.625 124.301 119.600 0.128 0.000 2.311 46 M HA 0.446 4.925 4.480 -0.002 0.000 0.325 46 M C -0.500 175.986 176.300 0.309 0.000 1.061 46 M CA -0.730 54.693 55.300 0.205 0.000 0.957 46 M CB 1.074 33.773 32.600 0.165 0.000 1.646 46 M HN 0.616 nan 8.290 nan 0.000 0.434 47 I N -0.495 120.236 120.570 0.267 0.000 2.689 47 I HA 0.939 5.108 4.170 -0.002 0.000 0.299 47 I C -0.051 175.899 176.117 -0.279 0.000 1.059 47 I CA -0.885 60.469 61.300 0.090 0.000 1.055 47 I CB 2.337 40.347 38.000 0.016 0.000 1.243 47 I HN 0.654 nan 8.210 nan 0.000 0.425 48 G N 2.883 111.233 108.800 -0.751 0.000 2.368 48 G HA2 0.657 4.616 3.960 -0.002 0.000 0.320 48 G HA3 0.657 4.616 3.960 -0.002 0.000 0.320 48 G C -0.328 174.239 174.900 -0.556 0.000 1.158 48 G CA -0.531 43.769 45.100 -1.334 0.000 0.912 48 G HN 1.051 nan 8.290 nan 0.000 0.456 49 G N 0.865 109.424 108.800 -0.401 0.000 2.938 49 G HA2 0.459 4.418 3.960 -0.002 0.000 0.258 49 G HA3 0.459 4.418 3.960 -0.002 0.000 0.258 49 G C 1.290 176.090 174.900 -0.167 0.000 1.356 49 G CA -0.326 44.647 45.100 -0.213 0.000 1.052 49 G HN 0.940 nan 8.290 nan 0.000 0.550 50 I N -2.347 118.162 120.570 -0.100 0.000 2.454 50 I HA 0.111 4.280 4.170 -0.002 0.000 0.254 50 I C 1.759 177.844 176.117 -0.053 0.000 1.156 50 I CA 1.625 62.884 61.300 -0.068 0.000 1.433 50 I CB -0.049 37.923 38.000 -0.046 0.000 1.082 50 I HN 0.386 nan 8.210 nan 0.000 0.432 51 G N 0.357 109.124 108.800 -0.054 0.000 3.126 51 G HA2 0.565 4.524 3.960 -0.002 0.000 0.224 51 G HA3 0.565 4.524 3.960 -0.002 0.000 0.224 51 G C 0.553 175.450 174.900 -0.006 0.000 1.142 51 G CA 0.369 45.455 45.100 -0.023 0.000 0.759 51 G HN 0.849 nan 8.290 nan 0.000 0.550 52 G N -0.835 107.945 108.800 -0.034 0.000 2.293 52 G HA2 0.194 4.153 3.960 -0.002 0.000 0.282 52 G HA3 0.194 4.153 3.960 -0.002 0.000 0.282 52 G C -1.313 173.555 174.900 -0.052 0.000 1.299 52 G CA -1.123 44.000 45.100 0.039 0.000 1.018 52 G HN 0.125 nan 8.290 nan 0.000 0.478 53 F N 0.683 120.636 119.950 0.004 0.000 2.432 53 F HA 0.811 5.337 4.527 -0.001 0.000 0.329 53 F C 1.070 176.872 175.800 0.005 0.000 1.076 53 F CA -0.335 57.668 58.000 0.005 0.000 1.018 53 F CB 1.762 40.766 39.000 0.007 0.000 1.201 53 F HN 0.620 nan 8.300 nan 0.000 0.489 54 I N -1.087 119.577 120.570 0.156 0.000 2.892 54 I HA 0.589 4.758 4.170 -0.002 0.000 0.306 54 I C -1.379 174.804 176.117 0.110 0.000 1.078 54 I CA -1.199 60.160 61.300 0.099 0.000 1.032 54 I CB 2.288 40.311 38.000 0.038 0.000 1.229 54 I HN 0.394 nan 8.210 nan 0.000 0.435 55 K N 3.676 124.120 120.400 0.074 0.000 2.201 55 K HA 0.624 4.943 4.320 -0.002 0.000 0.278 55 K C -0.616 176.002 176.600 0.031 0.000 1.027 55 K CA -0.650 55.674 56.287 0.061 0.000 0.909 55 K CB 1.872 34.401 32.500 0.048 0.000 1.062 55 K HN 0.592 nan 8.250 nan 0.000 0.465 56 V N -0.333 119.601 119.914 0.033 0.000 3.160 56 V HA 0.563 4.682 4.120 -0.002 0.000 0.310 56 V C -0.888 175.197 176.094 -0.015 0.000 1.181 56 V CA -1.390 60.911 62.300 0.002 0.000 1.047 56 V CB 1.958 33.797 31.823 0.027 0.000 1.068 56 V HN 0.678 nan 8.190 nan 0.000 0.441 57 R N 1.598 122.046 120.500 -0.086 0.000 2.255 57 R HA 0.479 4.818 4.340 -0.002 0.000 0.326 57 R C -0.652 175.655 176.300 0.013 0.000 0.986 57 R CA -0.426 55.579 56.100 -0.158 0.000 0.847 57 R CB 1.769 31.680 30.300 -0.647 0.000 1.111 57 R HN 0.890 nan 8.270 nan 0.000 0.452 58 Q N 3.453 123.293 119.800 0.066 0.000 2.322 58 Q HA 0.194 4.533 4.340 -0.002 0.000 0.256 58 Q C -1.420 174.581 176.000 0.002 0.000 0.960 58 Q CA -0.398 55.456 55.803 0.085 0.000 0.934 58 Q CB 0.687 29.477 28.738 0.086 0.000 1.200 58 Q HN 0.495 nan 8.270 nan 0.000 0.435 59 Y N 2.346 122.719 120.300 0.123 0.000 2.352 59 Y HA 0.318 4.867 4.550 -0.001 0.000 0.339 59 Y C -0.224 175.723 175.900 0.079 0.000 0.992 59 Y CA -0.778 57.394 58.100 0.120 0.000 1.100 59 Y CB 1.525 40.039 38.460 0.090 0.000 1.192 59 Y HN 0.591 nan 8.280 nan 0.000 0.458 60 D N 2.455 122.973 120.400 0.197 0.000 2.217 60 D HA 0.173 4.812 4.640 -0.002 0.000 0.248 60 D C -0.296 176.075 176.300 0.118 0.000 1.008 60 D CA -0.236 53.840 54.000 0.127 0.000 0.914 60 D CB 1.174 42.023 40.800 0.081 0.000 1.182 60 D HN 0.464 nan 8.370 nan 0.000 0.451 61 Q N 0.264 120.114 119.800 0.084 0.000 2.451 61 Q HA -0.167 4.172 4.340 -0.002 0.000 0.305 61 Q C -0.581 175.457 176.000 0.064 0.000 1.345 61 Q CA 0.608 56.449 55.803 0.064 0.000 0.854 61 Q CB -1.067 27.704 28.738 0.055 0.000 1.162 61 Q HN 0.405 nan 8.270 nan 0.000 0.440 62 I N 1.178 121.787 120.570 0.066 0.000 2.342 62 I HA 0.286 4.455 4.170 -0.002 0.000 0.291 62 I C 1.253 177.385 176.117 0.026 0.000 1.010 62 I CA -0.760 60.566 61.300 0.043 0.000 1.308 62 I CB 0.775 38.797 38.000 0.035 0.000 1.400 62 I HN 0.130 nan 8.210 nan 0.000 0.488 63 I N 7.233 127.813 120.570 0.016 0.000 2.441 63 I HA 0.328 4.497 4.170 -0.002 0.000 0.287 63 I C 0.084 176.204 176.117 0.005 0.000 1.049 63 I CA -0.037 61.270 61.300 0.013 0.000 1.381 63 I CB 1.002 39.008 38.000 0.011 0.000 1.409 63 I HN 0.469 nan 8.210 nan 0.000 0.523 64 I N 5.879 126.456 120.570 0.011 0.000 2.644 64 I HA 0.312 4.481 4.170 -0.002 0.000 0.291 64 I C -0.938 175.191 176.117 0.019 0.000 1.180 64 I CA -0.373 60.932 61.300 0.008 0.000 1.040 64 I CB 2.046 40.049 38.000 0.005 0.000 1.255 64 I HN 0.624 nan 8.210 nan 0.000 0.422 65 E N 7.636 127.847 120.200 0.018 0.000 2.156 65 E HA 0.519 4.868 4.350 -0.002 0.000 0.279 65 E C -1.407 175.216 176.600 0.038 0.000 0.965 65 E CA -0.677 55.742 56.400 0.032 0.000 0.789 65 E CB 1.362 31.075 29.700 0.022 0.000 1.098 65 E HN 0.566 nan 8.360 nan 0.000 0.397 66 I N 3.863 124.472 120.570 0.064 0.000 2.420 66 I HA 0.298 4.467 4.170 -0.002 0.000 0.282 66 I C 0.240 176.412 176.117 0.091 0.000 1.019 66 I CA -0.449 60.883 61.300 0.053 0.000 1.130 66 I CB 1.627 39.644 38.000 0.028 0.000 1.262 66 I HN 0.780 nan 8.210 nan 0.000 0.454 67 A N 4.754 127.618 122.820 0.074 0.000 2.745 67 A HA -0.096 4.223 4.320 -0.002 0.000 0.296 67 A C 1.484 179.178 177.584 0.182 0.000 1.500 67 A CA 1.008 53.104 52.037 0.099 0.000 0.766 67 A CB -1.828 17.215 19.000 0.073 0.000 1.030 67 A HN 1.832 nan 8.150 nan 0.000 0.489 68 G N -2.528 106.341 108.800 0.115 0.000 2.179 68 G HA2 -0.229 3.730 3.960 -0.002 0.000 0.260 68 G HA3 -0.229 3.730 3.960 -0.002 0.000 0.260 68 G C -0.118 174.780 174.900 -0.003 0.000 0.977 68 G CA 0.974 46.103 45.100 0.049 0.000 0.641 68 G HN 1.755 nan 8.290 nan 0.000 0.533 69 H N 0.834 119.905 119.070 0.002 0.000 2.504 69 H HA 0.563 5.117 4.556 -0.002 0.000 0.322 69 H C 0.450 175.779 175.328 0.002 0.000 1.055 69 H CA -0.429 55.621 56.048 0.002 0.000 1.231 69 H CB 0.989 30.753 29.762 0.003 0.000 1.417 69 H HN 0.251 nan 8.280 nan 0.000 0.472 70 K N 1.927 122.372 120.400 0.075 0.000 2.295 70 K HA 0.620 4.939 4.320 -0.002 0.000 0.270 70 K C -0.348 176.288 176.600 0.060 0.000 1.011 70 K CA -0.301 56.016 56.287 0.050 0.000 0.953 70 K CB 0.909 33.422 32.500 0.022 0.000 0.956 70 K HN 0.659 nan 8.250 nan 0.000 0.477 71 A N 2.631 125.477 122.820 0.044 0.000 2.594 71 A HA 0.760 5.079 4.320 -0.002 0.000 0.291 71 A C -1.596 176.005 177.584 0.029 0.000 1.105 71 A CA -0.777 51.282 52.037 0.037 0.000 0.694 71 A CB 1.303 20.324 19.000 0.035 0.000 1.291 71 A HN 0.749 nan 8.150 nan 0.000 0.410 72 I N 0.207 120.794 120.570 0.028 0.000 2.644 72 I HA 0.718 4.887 4.170 -0.002 0.000 0.291 72 I C -0.115 176.021 176.117 0.031 0.000 1.180 72 I CA 0.352 61.669 61.300 0.028 0.000 1.040 72 I CB 1.952 39.968 38.000 0.027 0.000 1.255 72 I HN 1.363 nan 8.210 nan 0.000 0.422 73 G N 3.715 112.537 108.800 0.037 0.000 2.348 73 G HA2 0.267 4.226 3.960 -0.002 0.000 0.296 73 G HA3 0.267 4.226 3.960 -0.002 0.000 0.296 73 G C -1.359 173.574 174.900 0.055 0.000 1.258 73 G CA -0.528 44.597 45.100 0.041 0.000 0.868 73 G HN 0.452 nan 8.290 nan 0.000 0.488 74 T N 0.389 114.978 114.554 0.058 0.000 2.832 74 T HA 0.530 4.879 4.350 -0.002 0.000 0.296 74 T C -0.258 174.489 174.700 0.078 0.000 0.968 74 T CA 0.045 62.191 62.100 0.078 0.000 1.107 74 T CB 1.257 70.166 68.868 0.068 0.000 0.916 74 T HN 0.585 nan 8.240 nan 0.000 0.517 75 V N 5.035 125.016 119.914 0.112 0.000 2.588 75 V HA 0.450 4.569 4.120 -0.002 0.000 0.304 75 V C -0.299 175.887 176.094 0.152 0.000 1.042 75 V CA -0.921 61.436 62.300 0.096 0.000 0.877 75 V CB 1.767 33.623 31.823 0.054 0.000 0.996 75 V HN 0.713 nan 8.190 nan 0.000 0.425 76 L N 4.799 126.084 121.223 0.105 0.000 2.309 76 L HA 0.732 5.071 4.340 -0.002 0.000 0.282 76 L C -0.668 176.251 176.870 0.082 0.000 1.036 76 L CA -0.806 54.101 54.840 0.111 0.000 0.806 76 L CB 1.805 43.905 42.059 0.068 0.000 1.220 76 L HN 0.327 nan 8.230 nan 0.000 0.429 77 V N 1.694 121.665 119.914 0.095 0.000 2.540 77 V HA 0.948 5.067 4.120 -0.002 0.000 0.302 77 V C 0.301 176.388 176.094 -0.013 0.000 1.035 77 V CA -0.240 62.077 62.300 0.029 0.000 0.873 77 V CB 1.495 33.334 31.823 0.027 0.000 0.992 77 V HN 1.016 nan 8.190 nan 0.000 0.428 78 G N 4.785 113.570 108.800 -0.026 0.000 2.340 78 G HA2 0.477 4.436 3.960 -0.002 0.000 0.299 78 G HA3 0.477 4.436 3.960 -0.002 0.000 0.299 78 G C -3.292 171.592 174.900 -0.027 0.000 1.291 78 G CA -0.598 44.481 45.100 -0.034 0.000 0.841 78 G HN 0.425 nan 8.290 nan 0.000 0.500 79 P HA 0.264 nan 4.420 nan 0.000 0.247 79 P C -0.322 176.969 177.300 -0.014 0.000 1.756 79 P CA 0.342 63.432 63.100 -0.018 0.000 1.117 79 P CB 0.536 32.227 31.700 -0.014 0.000 1.869 80 T N 3.114 117.658 114.554 -0.017 0.000 2.855 80 T HA 0.450 4.799 4.350 -0.002 0.000 0.281 80 T C -1.622 173.068 174.700 -0.016 0.000 1.007 80 T CA -2.449 59.641 62.100 -0.016 0.000 1.009 80 T CB 1.357 70.215 68.868 -0.017 0.000 0.983 80 T HN 0.066 nan 8.240 nan 0.000 0.455 81 P HA 0.137 nan 4.420 nan 0.000 0.241 81 P C 0.003 177.295 177.300 -0.013 0.000 1.191 81 P CA 0.331 63.423 63.100 -0.013 0.000 0.771 81 P CB -0.084 31.609 31.700 -0.012 0.000 0.929 82 V N -3.775 116.130 119.914 -0.014 0.000 2.932 82 V HA 0.519 4.638 4.120 -0.002 0.000 0.307 82 V C -0.977 175.108 176.094 -0.015 0.000 1.147 82 V CA -1.332 60.960 62.300 -0.013 0.000 0.951 82 V CB 1.829 33.644 31.823 -0.012 0.000 1.031 82 V HN -0.222 nan 8.190 nan 0.000 0.426 83 N N 2.986 121.678 118.700 -0.014 0.000 2.497 83 N HA 0.564 5.303 4.740 -0.002 0.000 0.271 83 N C -0.803 174.699 175.510 -0.013 0.000 1.142 83 N CA 0.136 53.178 53.050 -0.014 0.000 0.965 83 N CB 1.589 40.068 38.487 -0.014 0.000 1.077 83 N HN 0.763 nan 8.380 nan 0.000 0.462 84 I N 3.297 123.859 120.570 -0.012 0.000 2.418 84 I HA 0.271 4.440 4.170 -0.002 0.000 0.287 84 I C -0.261 175.850 176.117 -0.009 0.000 1.008 84 I CA -0.687 60.605 61.300 -0.012 0.000 1.104 84 I CB 1.542 39.533 38.000 -0.015 0.000 1.264 84 I HN 0.174 nan 8.210 nan 0.000 0.438 85 I N 5.772 126.337 120.570 -0.009 0.000 2.301 85 I HA 0.368 4.537 4.170 -0.002 0.000 0.292 85 I C 0.880 176.992 176.117 -0.009 0.000 1.046 85 I CA 0.084 61.380 61.300 -0.007 0.000 1.282 85 I CB 0.470 38.465 38.000 -0.008 0.000 1.409 85 I HN 0.602 nan 8.210 nan 0.000 0.484 86 G N 5.786 114.583 108.800 -0.005 0.000 2.642 86 G HA2 0.398 4.357 3.960 -0.002 0.000 0.291 86 G HA3 0.398 4.357 3.960 -0.002 0.000 0.291 86 G C 0.858 175.756 174.900 -0.004 0.000 1.345 86 G CA -0.543 44.553 45.100 -0.006 0.000 1.043 86 G HN 0.553 nan 8.290 nan 0.000 0.528 87 R N 0.124 120.622 120.500 -0.003 0.000 2.120 87 R HA -0.128 4.211 4.340 -0.002 0.000 0.234 87 R C 2.397 178.698 176.300 0.002 0.000 1.123 87 R CA 1.425 57.524 56.100 -0.002 0.000 0.975 87 R CB -0.168 30.131 30.300 -0.001 0.000 0.866 87 R HN 0.697 nan 8.270 nan 0.000 0.446 88 N N 1.245 119.949 118.700 0.007 0.000 2.205 88 N HA -0.194 4.545 4.740 -0.002 0.000 0.186 88 N C 1.549 177.066 175.510 0.011 0.000 1.015 88 N CA 1.472 54.529 53.050 0.012 0.000 0.862 88 N CB -0.272 38.226 38.487 0.018 0.000 0.986 88 N HN 0.299 nan 8.380 nan 0.000 0.429 89 L N -0.616 120.612 121.223 0.008 0.000 2.357 89 L HA 0.249 4.588 4.340 -0.002 0.000 0.211 89 L C 2.537 179.406 176.870 -0.002 0.000 1.075 89 L CA 0.117 54.962 54.840 0.008 0.000 0.830 89 L CB -0.177 41.888 42.059 0.009 0.000 0.996 89 L HN -0.010 nan 8.230 nan 0.000 0.467 90 M N 0.081 119.676 119.600 -0.009 0.000 2.296 90 M HA -0.131 4.348 4.480 -0.002 0.000 0.265 90 M C 2.371 178.658 176.300 -0.021 0.000 1.064 90 M CA 1.993 57.280 55.300 -0.022 0.000 1.109 90 M CB -0.540 32.046 32.600 -0.023 0.000 1.396 90 M HN 0.400 nan 8.290 nan 0.000 0.430 91 T N -1.688 112.860 114.554 -0.009 0.000 2.833 91 T HA -0.179 4.170 4.350 -0.002 0.000 0.269 91 T C 1.643 176.341 174.700 -0.003 0.000 1.054 91 T CA 1.099 63.195 62.100 -0.006 0.000 1.135 91 T CB -0.394 68.474 68.868 0.000 0.000 0.869 91 T HN 0.478 nan 8.240 nan 0.000 0.466 92 Q N 0.823 120.625 119.800 0.003 0.000 2.230 92 Q HA 0.138 4.477 4.340 -0.002 0.000 0.202 92 Q C 2.270 178.282 176.000 0.019 0.000 0.963 92 Q CA 1.151 56.962 55.803 0.014 0.000 0.866 92 Q CB -0.342 28.408 28.738 0.020 0.000 0.931 92 Q HN 0.857 nan 8.270 nan 0.000 0.452 93 I N -4.200 116.367 120.570 -0.006 0.000 3.875 93 I HA 0.382 4.551 4.170 -0.002 0.000 0.329 93 I C 0.758 176.830 176.117 -0.075 0.000 1.295 93 I CA 0.405 61.684 61.300 -0.035 0.000 1.129 93 I CB 0.119 38.050 38.000 -0.115 0.000 1.008 93 I HN 0.106 nan 8.210 nan 0.000 0.413 94 G N 1.835 110.613 108.800 -0.037 0.000 2.198 94 G HA2 -0.202 3.757 3.960 -0.002 0.000 0.257 94 G HA3 -0.202 3.757 3.960 -0.002 0.000 0.257 94 G C 0.300 175.170 174.900 -0.049 0.000 1.042 94 G CA 0.067 45.148 45.100 -0.031 0.000 0.791 94 G HN 0.951 nan 8.290 nan 0.000 0.502 95 A N 0.030 122.816 122.820 -0.057 0.000 2.354 95 A HA 0.872 5.191 4.320 -0.002 0.000 0.269 95 A C 0.759 178.324 177.584 -0.031 0.000 1.109 95 A CA 0.949 52.953 52.037 -0.055 0.000 0.800 95 A CB 0.659 19.623 19.000 -0.060 0.000 1.045 95 A HN 1.812 nan 8.150 nan 0.000 0.489 96 T N -0.055 114.484 114.554 -0.024 0.000 2.906 96 T HA 0.662 5.011 4.350 -0.002 0.000 0.295 96 T C -0.512 174.188 174.700 0.001 0.000 1.075 96 T CA -0.713 61.380 62.100 -0.011 0.000 1.005 96 T CB 0.902 69.761 68.868 -0.015 0.000 1.136 96 T HN 0.438 nan 8.240 nan 0.000 0.498 97 L N 1.901 123.137 121.223 0.021 0.000 2.307 97 L HA 0.563 4.902 4.340 -0.002 0.000 0.282 97 L C -0.536 176.377 176.870 0.073 0.000 1.051 97 L CA -0.768 54.109 54.840 0.061 0.000 0.804 97 L CB 1.064 43.185 42.059 0.103 0.000 1.197 97 L HN 0.747 nan 8.230 nan 0.000 0.431 98 N N 3.291 122.052 118.700 0.102 0.000 2.310 98 N HA 0.718 5.457 4.740 -0.002 0.000 0.292 98 N C -1.198 174.421 175.510 0.182 0.000 1.049 98 N CA -0.457 52.624 53.050 0.051 0.000 0.849 98 N CB 1.967 40.458 38.487 0.007 0.000 1.532 98 N HN 0.369 nan 8.380 nan 0.000 0.479 99 F N 0.000 119.929 119.950 -0.035 0.000 2.286 99 F HA 0.000 4.526 4.527 -0.002 0.000 0.279 99 F CA 0.000 57.978 58.000 -0.037 0.000 1.383 99 F CB 0.000 38.972 39.000 -0.047 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574