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 2bt6_1_A DATA FIRST_RESID 4 DATA SEQUENCE GDKITVHFIN RDGETLTTKG KIGDSLLDVV VQNNLDIDGF GACEGTLACS DATA SEQUENCE TCHLIFEQHI FEKLEAITDE ENDMLDLAYG LTDRSRLGCQ ICLTKAMDNM DATA SEQUENCE TVRVP 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 4 G HA2 0.000 nan 3.960 nan 0.000 0.244 4 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 4 G C 0.000 nan 174.900 nan 0.000 0.946 4 G CA 0.000 nan 45.100 nan 0.000 0.502 5 D N -0.626 119.780 120.400 0.010 0.000 0.000 5 D HA 0.317 4.957 4.640 -0.001 0.000 0.000 5 D C -1.000 175.307 176.300 0.012 0.000 0.000 5 D CA -0.514 53.492 54.000 0.010 0.000 0.000 5 D CB 1.478 42.284 40.800 0.011 0.000 0.000 5 D HN 0.476 nan 8.370 nan 0.000 0.000 6 K N 0.663 121.069 120.400 0.010 0.000 2.156 6 K HA 0.839 5.159 4.320 -0.001 0.000 0.254 6 K C -0.122 176.483 176.600 0.008 0.000 0.950 6 K CA -0.811 55.482 56.287 0.009 0.000 0.849 6 K CB 2.086 34.589 32.500 0.006 0.000 1.100 6 K HN 0.486 nan 8.250 nan 0.000 0.434 7 I N -2.608 117.965 120.570 0.006 0.000 3.042 7 I HA 0.496 4.666 4.170 -0.001 0.000 0.310 7 I C -0.648 175.458 176.117 -0.019 0.000 1.117 7 I CA -0.791 60.509 61.300 0.000 0.000 1.003 7 I CB 2.376 40.381 38.000 0.009 0.000 1.228 7 I HN 0.271 nan 8.210 nan 0.000 0.443 8 T N 2.994 117.524 114.554 -0.041 0.000 2.837 8 T HA 0.602 4.951 4.350 -0.001 0.000 0.285 8 T C -0.347 174.255 174.700 -0.163 0.000 0.984 8 T CA -0.364 61.668 62.100 -0.112 0.000 1.049 8 T CB 1.504 70.292 68.868 -0.132 0.000 0.947 8 T HN 0.416 nan 8.240 nan 0.000 0.472 9 V N 4.247 124.033 119.914 -0.212 0.000 2.588 9 V HA 0.371 4.491 4.120 -0.001 0.000 0.304 9 V C -0.551 175.343 176.094 -0.333 0.000 1.042 9 V CA -1.026 61.127 62.300 -0.246 0.000 0.877 9 V CB 1.762 33.479 31.823 -0.178 0.000 0.996 9 V HN 0.860 nan 8.190 nan 0.000 0.425 10 H N 3.981 122.968 119.070 -0.138 0.000 2.467 10 H HA 0.490 5.045 4.556 -0.001 0.000 0.326 10 H C -1.347 173.849 175.328 -0.221 0.000 1.094 10 H CA -0.306 55.699 56.048 -0.071 0.000 1.253 10 H CB 1.498 31.226 29.762 -0.056 0.000 1.439 10 H HN 0.455 nan 8.280 nan 0.000 0.479 11 F N 2.748 122.698 119.950 0.001 0.000 2.402 11 F HA 0.317 4.844 4.527 -0.000 0.000 0.355 11 F C 0.640 176.409 175.800 -0.050 0.000 1.123 11 F CA -0.648 57.308 58.000 -0.073 0.000 1.021 11 F CB 1.004 39.919 39.000 -0.142 0.000 1.160 11 F HN 0.320 nan 8.300 nan 0.000 0.451 12 I N 3.874 124.484 120.570 0.068 0.000 2.322 12 I HA 0.108 4.278 4.170 -0.001 0.000 0.292 12 I C 0.387 176.530 176.117 0.043 0.000 1.060 12 I CA -0.277 61.045 61.300 0.038 0.000 1.309 12 I CB 0.269 38.265 38.000 -0.006 0.000 1.415 12 I HN 0.544 nan 8.210 nan 0.000 0.492 13 N N 5.159 123.882 118.700 0.038 0.000 2.347 13 N HA 0.127 4.866 4.740 -0.001 0.000 0.253 13 N C 1.082 176.605 175.510 0.022 0.000 1.274 13 N CA -0.370 52.694 53.050 0.023 0.000 0.941 13 N CB 0.785 39.273 38.487 0.001 0.000 1.200 13 N HN 0.501 nan 8.380 nan 0.000 0.514 14 R N -0.207 120.309 120.500 0.027 0.000 2.323 14 R HA 0.013 4.353 4.340 -0.001 0.000 0.198 14 R C 0.009 176.321 176.300 0.020 0.000 0.988 14 R CA 0.986 57.104 56.100 0.031 0.000 1.041 14 R CB -0.282 30.043 30.300 0.043 0.000 0.926 14 R HN 0.464 nan 8.270 nan 0.000 0.476 15 D N -0.080 120.327 120.400 0.012 0.000 2.328 15 D HA 0.095 4.734 4.640 -0.001 0.000 0.221 15 D C 1.101 177.405 176.300 0.007 0.000 1.072 15 D CA 0.377 54.381 54.000 0.007 0.000 0.850 15 D CB 0.284 41.086 40.800 0.002 0.000 0.922 15 D HN 0.337 nan 8.370 nan 0.000 0.516 16 G N -0.162 108.644 108.800 0.009 0.000 2.184 16 G HA2 -0.272 3.688 3.960 -0.001 0.000 0.264 16 G HA3 -0.272 3.688 3.960 -0.001 0.000 0.264 16 G C 0.015 174.919 174.900 0.006 0.000 0.975 16 G CA 0.112 45.217 45.100 0.007 0.000 0.642 16 G HN 0.386 nan 8.290 nan 0.000 0.536 17 E N 0.694 120.899 120.200 0.008 0.000 2.319 17 E HA 0.507 4.856 4.350 -0.001 0.000 0.268 17 E C 0.002 176.615 176.600 0.022 0.000 1.050 17 E CA -0.056 56.351 56.400 0.010 0.000 0.878 17 E CB 1.088 30.792 29.700 0.006 0.000 1.066 17 E HN 0.138 nan 8.360 nan 0.000 0.406 18 T N 2.588 117.160 114.554 0.031 0.000 2.767 18 T HA 0.450 4.800 4.350 -0.001 0.000 0.284 18 T C 0.132 174.878 174.700 0.078 0.000 0.973 18 T CA -0.517 61.620 62.100 0.062 0.000 0.996 18 T CB 0.276 69.176 68.868 0.053 0.000 0.927 18 T HN 0.120 nan 8.240 nan 0.000 0.456 19 L N 3.520 124.807 121.223 0.108 0.000 2.305 19 L HA 0.472 4.812 4.340 -0.001 0.000 0.284 19 L C 0.311 177.270 176.870 0.149 0.000 1.013 19 L CA -0.744 54.144 54.840 0.080 0.000 0.819 19 L CB 1.369 43.426 42.059 -0.003 0.000 1.227 19 L HN 0.548 nan 8.230 nan 0.000 0.417 20 T N 1.276 115.890 114.554 0.100 0.000 2.794 20 T HA 0.577 4.926 4.350 -0.001 0.000 0.280 20 T C -0.108 174.589 174.700 -0.004 0.000 0.987 20 T CA -0.303 61.821 62.100 0.040 0.000 0.993 20 T CB 2.023 70.931 68.868 0.066 0.000 0.939 20 T HN 0.644 nan 8.240 nan 0.000 0.449 21 T N 1.939 116.478 114.554 -0.025 0.000 2.731 21 T HA 0.527 4.877 4.350 -0.001 0.000 0.300 21 T C -1.632 173.054 174.700 -0.024 0.000 1.283 21 T CA -0.799 61.293 62.100 -0.013 0.000 1.005 21 T CB 1.328 70.194 68.868 -0.003 0.000 1.420 21 T HN 0.468 nan 8.240 nan 0.000 0.503 22 K N 0.420 120.814 120.400 -0.010 0.000 2.207 22 K HA 0.689 5.009 4.320 -0.001 0.000 0.255 22 K C -0.316 176.294 176.600 0.017 0.000 0.941 22 K CA -0.899 55.384 56.287 -0.006 0.000 0.825 22 K CB 1.949 34.444 32.500 -0.010 0.000 1.119 22 K HN 0.694 nan 8.250 nan 0.000 0.430 23 G N 1.524 110.339 108.800 0.024 0.000 2.605 23 G HA2 0.408 4.368 3.960 -0.001 0.000 0.296 23 G HA3 0.408 4.368 3.960 -0.001 0.000 0.296 23 G C -1.216 173.700 174.900 0.028 0.000 1.304 23 G CA -0.744 44.378 45.100 0.037 0.000 0.941 23 G HN 0.370 nan 8.290 nan 0.000 0.475 24 K N 0.812 121.230 120.400 0.029 0.000 2.172 24 K HA 0.306 4.626 4.320 -0.001 0.000 0.276 24 K C 0.155 176.773 176.600 0.029 0.000 1.013 24 K CA -0.718 55.583 56.287 0.025 0.000 0.913 24 K CB 1.738 34.251 32.500 0.022 0.000 1.055 24 K HN 0.193 nan 8.250 nan 0.000 0.461 25 I N 2.439 123.023 120.570 0.024 0.000 2.826 25 I HA -0.155 4.015 4.170 -0.001 0.000 0.295 25 I C 1.546 177.678 176.117 0.025 0.000 1.213 25 I CA 1.492 62.806 61.300 0.024 0.000 1.436 25 I CB -0.559 37.452 38.000 0.019 0.000 1.348 25 I HN 1.108 nan 8.210 nan 0.000 0.570 26 G N 5.215 114.032 108.800 0.028 0.000 2.234 26 G HA2 -0.208 3.752 3.960 -0.001 0.000 0.235 26 G HA3 -0.208 3.752 3.960 -0.001 0.000 0.235 26 G C 0.177 175.099 174.900 0.036 0.000 0.997 26 G CA -0.165 44.952 45.100 0.027 0.000 0.623 26 G HN 0.529 nan 8.290 nan 0.000 0.514 27 D N 1.304 121.730 120.400 0.043 0.000 2.372 27 D HA 0.524 5.164 4.640 -0.001 0.000 0.243 27 D C 1.143 177.487 176.300 0.073 0.000 1.121 27 D CA 0.699 54.731 54.000 0.054 0.000 0.898 27 D CB 1.355 42.186 40.800 0.053 0.000 1.202 27 D HN 0.566 nan 8.370 nan 0.000 0.428 28 S N 1.062 116.813 115.700 0.084 0.000 2.614 28 S HA 0.161 4.630 4.470 -0.001 0.000 0.265 28 S C 1.424 176.117 174.600 0.156 0.000 1.303 28 S CA -0.658 57.610 58.200 0.114 0.000 1.000 28 S CB 0.644 63.911 63.200 0.111 0.000 0.935 28 S HN 0.449 nan 8.310 nan 0.000 0.551 29 L N 0.817 122.167 121.223 0.211 0.000 2.201 29 L HA -0.042 4.298 4.340 -0.001 0.000 0.212 29 L C 2.377 179.435 176.870 0.314 0.000 1.105 29 L CA 0.638 55.649 54.840 0.285 0.000 0.775 29 L CB -0.582 41.677 42.059 0.333 0.000 0.913 29 L HN 0.725 nan 8.230 nan 0.000 0.440 30 L N -0.221 121.189 121.223 0.312 0.000 2.017 30 L HA -0.223 4.116 4.340 -0.001 0.000 0.208 30 L C 2.069 179.042 176.870 0.172 0.000 1.073 30 L CA 1.881 56.912 54.840 0.318 0.000 0.745 30 L CB -0.669 41.534 42.059 0.241 0.000 0.894 30 L HN 0.209 nan 8.230 nan 0.000 0.432 31 D N -0.649 119.828 120.400 0.127 0.000 2.133 31 D HA -0.186 4.454 4.640 -0.001 0.000 0.195 31 D C 2.319 178.652 176.300 0.055 0.000 0.997 31 D CA 1.757 55.804 54.000 0.078 0.000 0.840 31 D CB -0.300 40.541 40.800 0.069 0.000 0.947 31 D HN 0.313 nan 8.370 nan 0.000 0.452 32 V N 0.803 120.764 119.914 0.078 0.000 2.343 32 V HA -0.208 3.912 4.120 -0.001 0.000 0.247 32 V C 2.702 178.749 176.094 -0.078 0.000 1.051 32 V CA 1.050 63.380 62.300 0.050 0.000 1.036 32 V CB -0.467 31.460 31.823 0.173 0.000 0.654 32 V HN 0.055 nan 8.190 nan 0.000 0.451 33 V N -0.389 119.432 119.914 -0.155 0.000 2.295 33 V HA -0.210 3.910 4.120 -0.001 0.000 0.246 33 V C 2.401 178.396 176.094 -0.166 0.000 1.049 33 V CA 1.906 64.000 62.300 -0.344 0.000 1.024 33 V CB -0.391 31.146 31.823 -0.478 0.000 0.648 33 V HN 0.396 nan 8.190 nan 0.000 0.447 34 V N -0.436 119.449 119.914 -0.048 0.000 2.270 34 V HA -0.305 3.815 4.120 -0.001 0.000 0.245 34 V C 2.418 178.495 176.094 -0.029 0.000 1.043 34 V CA 2.103 64.393 62.300 -0.016 0.000 1.014 34 V CB -0.717 31.122 31.823 0.028 0.000 0.645 34 V HN 0.564 nan 8.190 nan 0.000 0.447 35 Q N -0.043 119.744 119.800 -0.022 0.000 2.167 35 Q HA -0.090 4.250 4.340 -0.001 0.000 0.202 35 Q C 1.577 177.557 176.000 -0.033 0.000 0.970 35 Q CA 1.117 56.910 55.803 -0.017 0.000 0.855 35 Q CB -0.116 28.621 28.738 -0.003 0.000 0.911 35 Q HN 0.624 nan 8.270 nan 0.000 0.438 36 N N 0.751 119.416 118.700 -0.059 0.000 2.270 36 N HA -0.023 4.717 4.740 -0.001 0.000 0.198 36 N C -0.292 175.164 175.510 -0.090 0.000 1.117 36 N CA 0.096 53.102 53.050 -0.073 0.000 0.845 36 N CB 0.378 38.813 38.487 -0.087 0.000 0.980 36 N HN 0.160 nan 8.380 nan 0.000 0.486 37 N N 1.012 119.660 118.700 -0.086 0.000 2.727 37 N HA -0.177 4.563 4.740 -0.001 0.000 0.249 37 N C -0.930 174.512 175.510 -0.114 0.000 1.048 37 N CA 0.294 53.296 53.050 -0.080 0.000 0.714 37 N CB -1.598 36.857 38.487 -0.053 0.000 0.959 37 N HN 0.314 nan 8.380 nan 0.000 0.544 38 L N -0.062 121.051 121.223 -0.183 0.000 2.416 38 L HA 0.129 4.469 4.340 -0.001 0.000 0.272 38 L C 0.929 177.686 176.870 -0.188 0.000 1.161 38 L CA -0.227 54.470 54.840 -0.238 0.000 0.845 38 L CB 0.416 42.208 42.059 -0.445 0.000 1.119 38 L HN 0.169 nan 8.230 nan 0.000 0.464 39 D N 4.793 125.108 120.400 -0.142 0.000 2.619 39 D HA 0.252 4.892 4.640 -0.001 0.000 0.224 39 D C -0.355 175.889 176.300 -0.093 0.000 1.133 39 D CA -0.005 53.940 54.000 -0.092 0.000 1.017 39 D CB -0.179 40.585 40.800 -0.061 0.000 1.077 39 D HN 0.244 nan 8.370 nan 0.000 0.503 40 I N 1.838 122.344 120.570 -0.106 0.000 2.390 40 I HA 0.130 4.300 4.170 -0.001 0.000 0.283 40 I C 0.217 176.356 176.117 0.037 0.000 1.016 40 I CA -1.092 60.169 61.300 -0.065 0.000 1.151 40 I CB 1.339 39.224 38.000 -0.191 0.000 1.293 40 I HN -0.007 nan 8.210 nan 0.000 0.458 41 D N 5.462 125.885 120.400 0.039 0.000 2.451 41 D HA 0.144 4.784 4.640 -0.001 0.000 0.254 41 D C 1.299 177.647 176.300 0.080 0.000 1.204 41 D CA 1.672 55.699 54.000 0.045 0.000 0.896 41 D CB 0.636 41.450 40.800 0.024 0.000 1.136 41 D HN 0.862 nan 8.370 nan 0.000 0.499 42 G N 3.572 112.416 108.800 0.073 0.000 2.184 42 G HA2 -0.321 3.639 3.960 -0.001 0.000 0.264 42 G HA3 -0.321 3.639 3.960 -0.001 0.000 0.264 42 G C 0.418 175.375 174.900 0.096 0.000 0.975 42 G CA 0.100 45.240 45.100 0.066 0.000 0.642 42 G HN 0.543 nan 8.290 nan 0.000 0.536 43 F N 1.548 121.498 119.950 -0.001 0.000 2.543 43 F HA 0.429 4.955 4.527 -0.002 0.000 0.375 43 F C 1.428 177.235 175.800 0.012 0.000 1.075 43 F CA 1.336 59.342 58.000 0.010 0.000 1.225 43 F CB 0.699 39.693 39.000 -0.010 0.000 1.099 43 F HN 1.057 nan 8.300 nan 0.000 0.561 44 G N 4.069 112.694 108.800 -0.293 0.000 2.171 44 G HA2 -0.238 3.722 3.960 -0.001 0.000 0.238 44 G HA3 -0.238 3.722 3.960 -0.001 0.000 0.238 44 G C 0.928 175.804 174.900 -0.041 0.000 1.039 44 G CA 0.294 45.317 45.100 -0.127 0.000 0.759 44 G HN 1.316 nan 8.290 nan 0.000 0.501 45 A N -0.274 122.514 122.820 -0.054 0.000 1.884 45 A HA -0.163 4.156 4.320 -0.001 0.000 0.219 45 A C 2.833 180.408 177.584 -0.014 0.000 1.197 45 A CA 2.854 54.878 52.037 -0.021 0.000 0.637 45 A CB -1.142 17.843 19.000 -0.025 0.000 0.827 45 A HN 2.073 nan 8.150 nan 0.000 0.450 46 C N -1.526 117.759 119.300 -0.024 0.000 2.626 46 C HA 0.426 4.886 4.460 -0.001 0.000 0.266 46 C C 0.742 175.730 174.990 -0.004 0.000 1.317 46 C CA 0.448 59.458 59.018 -0.013 0.000 1.716 46 C CB -1.525 26.206 27.740 -0.016 0.000 1.819 46 C HN 0.661 nan 8.230 nan 0.000 0.578 47 E N -0.027 120.173 120.200 0.000 0.000 2.694 47 E HA -0.144 4.206 4.350 -0.001 0.000 0.272 47 E C 0.933 177.544 176.600 0.018 0.000 1.040 47 E CA 0.656 57.065 56.400 0.015 0.000 0.809 47 E CB -1.922 27.787 29.700 0.016 0.000 1.389 47 E HN 1.485 nan 8.360 nan 0.000 0.413 48 G N 0.030 108.836 108.800 0.011 0.000 2.149 48 G HA2 -0.338 3.622 3.960 -0.001 0.000 0.235 48 G HA3 -0.338 3.622 3.960 -0.001 0.000 0.235 48 G C 0.481 175.389 174.900 0.013 0.000 1.018 48 G CA 0.896 46.008 45.100 0.019 0.000 0.728 48 G HN 0.708 nan 8.290 nan 0.000 0.508 49 T N -1.949 112.608 114.554 0.005 0.000 3.129 49 T HA 0.526 4.876 4.350 -0.001 0.000 0.267 49 T C 1.234 175.934 174.700 -0.000 0.000 1.018 49 T CA 0.478 62.581 62.100 0.004 0.000 0.903 49 T CB -0.045 68.825 68.868 0.003 0.000 1.067 49 T HN 1.280 nan 8.240 nan 0.000 0.549 50 L N -0.323 120.898 121.223 -0.003 0.000 3.717 50 L HA -0.213 4.127 4.340 -0.001 0.000 0.411 50 L C 1.093 177.958 176.870 -0.008 0.000 1.233 50 L CA 0.438 55.275 54.840 -0.005 0.000 0.917 50 L CB -1.894 40.164 42.059 -0.002 0.000 1.902 50 L HN 0.553 nan 8.230 nan 0.000 0.894 51 A N -1.018 121.796 122.820 -0.010 0.000 2.589 51 A HA 0.568 4.888 4.320 -0.001 0.000 0.283 51 A C 0.408 177.984 177.584 -0.014 0.000 1.187 51 A CA 0.470 52.501 52.037 -0.010 0.000 0.957 51 A CB 0.287 19.282 19.000 -0.007 0.000 1.175 51 A HN 0.734 nan 8.150 nan 0.000 0.532 52 C N -2.463 116.825 119.300 -0.021 0.000 3.332 52 C HA 0.773 5.233 4.460 -0.001 0.000 0.329 52 C C 0.867 175.838 174.990 -0.031 0.000 1.434 52 C CA 0.275 59.277 59.018 -0.026 0.000 1.314 52 C CB 1.229 28.948 27.740 -0.036 0.000 1.664 52 C HN 0.619 nan 8.230 nan 0.000 0.457 53 S N -1.259 114.425 115.700 -0.027 0.000 2.593 53 S HA 0.108 4.577 4.470 -0.001 0.000 0.236 53 S C 0.935 175.525 174.600 -0.017 0.000 0.991 53 S CA 0.715 58.904 58.200 -0.018 0.000 0.963 53 S CB -0.577 62.621 63.200 -0.003 0.000 0.865 53 S HN 1.444 nan 8.310 nan 0.000 0.488 54 T N -0.936 113.568 114.554 -0.082 0.000 3.088 54 T HA -0.018 4.332 4.350 -0.001 0.000 0.259 54 T C 1.666 176.114 174.700 -0.420 0.000 1.122 54 T CA 0.649 62.668 62.100 -0.136 0.000 1.095 54 T CB -1.061 67.736 68.868 -0.118 0.000 0.930 54 T HN 0.722 nan 8.240 nan 0.000 0.508 55 C N 0.945 119.935 119.300 -0.516 0.000 2.693 55 C HA 0.371 4.831 4.460 -0.001 0.000 0.286 55 C C 1.122 175.984 174.990 -0.213 0.000 1.277 55 C CA -1.529 56.890 59.018 -0.998 0.000 1.705 55 C CB -2.678 24.700 27.740 -0.603 0.000 1.879 55 C HN 0.677 nan 8.230 nan 0.000 0.607 56 H N 1.397 120.406 119.070 -0.101 0.000 3.070 56 H HA 0.358 4.913 4.556 -0.001 0.000 0.313 56 H C -0.802 174.647 175.328 0.202 0.000 0.997 56 H CA 0.299 56.398 56.048 0.086 0.000 1.438 56 H CB 0.286 30.091 29.762 0.073 0.000 1.455 56 H HN 0.534 nan 8.280 nan 0.000 0.575 57 L N 6.432 127.820 121.223 0.276 0.000 2.370 57 L HA 0.386 4.725 4.340 -0.001 0.000 0.266 57 L C -0.410 176.468 176.870 0.012 0.000 1.002 57 L CA -0.978 53.873 54.840 0.017 0.000 0.818 57 L CB 2.309 44.326 42.059 -0.071 0.000 1.325 57 L HN 0.604 nan 8.230 nan 0.000 0.418 58 I N 1.754 122.216 120.570 -0.181 0.000 2.321 58 I HA 0.332 4.501 4.170 -0.001 0.000 0.291 58 I C -0.682 175.320 176.117 -0.193 0.000 0.998 58 I CA -0.145 61.117 61.300 -0.064 0.000 1.227 58 I CB 0.932 38.873 38.000 -0.098 0.000 1.368 58 I HN 0.271 nan 8.210 nan 0.000 0.466 59 F N 3.655 123.594 119.950 -0.018 0.000 2.450 59 F HA 0.369 4.897 4.527 0.000 0.000 0.328 59 F C 0.815 176.572 175.800 -0.071 0.000 1.068 59 F CA -0.736 57.254 58.000 -0.016 0.000 1.007 59 F CB 0.825 39.890 39.000 0.108 0.000 1.251 59 F HN 0.395 nan 8.300 nan 0.000 0.492 60 E N 0.565 120.802 120.200 0.061 0.000 2.392 60 E HA -0.032 4.318 4.350 -0.001 0.000 0.264 60 E C 0.551 177.130 176.600 -0.034 0.000 1.024 60 E CA -0.145 56.223 56.400 -0.053 0.000 0.903 60 E CB 0.710 30.275 29.700 -0.226 0.000 0.963 60 E HN 0.500 nan 8.360 nan 0.000 0.432 61 Q N 2.788 122.594 119.800 0.009 0.000 2.112 61 Q HA -0.261 4.079 4.340 -0.001 0.000 0.206 61 Q C 1.984 178.054 176.000 0.117 0.000 0.987 61 Q CA 2.206 58.057 55.803 0.079 0.000 0.858 61 Q CB -0.204 28.581 28.738 0.079 0.000 0.905 61 Q HN 0.776 nan 8.270 nan 0.000 0.420 62 H N -0.999 118.139 119.070 0.113 0.000 2.421 62 H HA -0.080 4.474 4.556 -0.003 0.000 0.298 62 H C 1.641 177.026 175.328 0.095 0.000 1.087 62 H CA 1.345 57.447 56.048 0.090 0.000 1.330 62 H CB -0.134 29.663 29.762 0.060 0.000 1.388 62 H HN 0.279 nan 8.280 nan 0.000 0.526 63 I N 0.812 121.211 120.570 -0.285 0.000 2.233 63 I HA -0.194 3.976 4.170 -0.001 0.000 0.243 63 I C 2.575 178.679 176.117 -0.021 0.000 1.093 63 I CA 0.671 61.922 61.300 -0.082 0.000 1.380 63 I CB -1.398 36.575 38.000 -0.044 0.000 1.067 63 I HN 0.133 nan 8.210 nan 0.000 0.413 64 F N 2.719 122.596 119.950 -0.122 0.000 2.120 64 F HA -0.281 4.248 4.527 0.003 0.000 0.300 64 F C 2.472 178.194 175.800 -0.131 0.000 1.095 64 F CA 2.128 60.021 58.000 -0.178 0.000 1.249 64 F CB -0.253 38.704 39.000 -0.072 0.000 0.995 64 F HN 0.323 nan 8.300 nan 0.000 0.480 65 E N -0.389 119.814 120.200 0.004 0.000 2.418 65 E HA -0.135 4.215 4.350 -0.001 0.000 0.197 65 E C 1.333 177.854 176.600 -0.132 0.000 1.026 65 E CA 0.912 57.273 56.400 -0.065 0.000 0.862 65 E CB -0.394 29.350 29.700 0.073 0.000 0.799 65 E HN 0.424 nan 8.360 nan 0.000 0.518 66 K N 0.738 121.060 120.400 -0.131 0.000 2.387 66 K HA 0.257 4.577 4.320 -0.001 0.000 0.203 66 K C 0.156 176.658 176.600 -0.164 0.000 1.030 66 K CA -0.233 55.987 56.287 -0.111 0.000 1.099 66 K CB 0.567 33.044 32.500 -0.040 0.000 0.863 66 K HN 0.110 nan 8.250 nan 0.000 0.529 67 L N 1.753 122.807 121.223 -0.282 0.000 2.472 67 L HA 0.078 4.418 4.340 -0.001 0.000 0.260 67 L C 0.895 177.618 176.870 -0.245 0.000 1.209 67 L CA -0.332 54.327 54.840 -0.301 0.000 0.817 67 L CB 0.317 42.084 42.059 -0.486 0.000 1.106 67 L HN 0.079 nan 8.230 nan 0.000 0.479 68 E N 0.960 121.049 120.200 -0.185 0.000 2.418 68 E HA 0.143 4.493 4.350 -0.001 0.000 0.261 68 E C -0.128 176.380 176.600 -0.153 0.000 1.070 68 E CA -0.168 56.151 56.400 -0.136 0.000 0.931 68 E CB 0.836 30.482 29.700 -0.091 0.000 0.954 68 E HN 0.587 nan 8.360 nan 0.000 0.439 69 A N 3.480 126.230 122.820 -0.117 0.000 2.546 69 A HA 0.042 4.362 4.320 -0.001 0.000 0.243 69 A C 0.507 178.035 177.584 -0.093 0.000 1.063 69 A CA -0.050 51.922 52.037 -0.109 0.000 0.757 69 A CB -0.120 18.835 19.000 -0.075 0.000 0.991 69 A HN 0.676 nan 8.150 nan 0.000 0.503 70 I N 2.678 123.191 120.570 -0.094 0.000 2.634 70 I HA 0.189 4.359 4.170 -0.001 0.000 0.284 70 I C 1.149 177.243 176.117 -0.039 0.000 1.124 70 I CA 0.138 61.401 61.300 -0.063 0.000 1.417 70 I CB 0.922 38.894 38.000 -0.047 0.000 1.396 70 I HN 0.859 nan 8.210 nan 0.000 0.571 71 T N 1.880 116.418 114.554 -0.028 0.000 2.899 71 T HA 0.196 4.545 4.350 -0.001 0.000 0.284 71 T C 0.752 175.444 174.700 -0.014 0.000 1.004 71 T CA -0.716 61.372 62.100 -0.019 0.000 1.043 71 T CB 1.258 70.117 68.868 -0.015 0.000 1.013 71 T HN 0.561 nan 8.240 nan 0.000 0.518 72 D N 0.142 120.535 120.400 -0.011 0.000 2.144 72 D HA -0.103 4.537 4.640 -0.001 0.000 0.199 72 D C 1.815 178.110 176.300 -0.008 0.000 0.984 72 D CA 1.287 55.282 54.000 -0.009 0.000 0.834 72 D CB -0.138 40.657 40.800 -0.008 0.000 0.955 72 D HN 0.884 nan 8.370 nan 0.000 0.465 73 E N 0.575 120.770 120.200 -0.007 0.000 2.077 73 E HA -0.204 4.146 4.350 -0.001 0.000 0.193 73 E C 1.945 178.541 176.600 -0.006 0.000 0.989 73 E CA 0.959 57.355 56.400 -0.006 0.000 0.800 73 E CB 0.086 29.782 29.700 -0.005 0.000 0.746 73 E HN 0.293 nan 8.360 nan 0.000 0.452 74 E N 0.180 120.377 120.200 -0.006 0.000 2.047 74 E HA -0.247 4.102 4.350 -0.001 0.000 0.191 74 E C 1.975 178.571 176.600 -0.006 0.000 0.987 74 E CA 1.372 57.770 56.400 -0.003 0.000 0.799 74 E CB -0.117 29.584 29.700 0.001 0.000 0.752 74 E HN 0.129 nan 8.360 nan 0.000 0.449 75 N N 0.741 119.438 118.700 -0.006 0.000 2.166 75 N HA -0.158 4.581 4.740 -0.001 0.000 0.186 75 N C 1.341 176.843 175.510 -0.012 0.000 1.019 75 N CA 1.716 54.763 53.050 -0.005 0.000 0.856 75 N CB -0.111 38.375 38.487 -0.002 0.000 0.993 75 N HN 0.164 nan 8.380 nan 0.000 0.426 76 D N -0.418 119.975 120.400 -0.011 0.000 2.117 76 D HA -0.150 4.490 4.640 -0.001 0.000 0.197 76 D C 1.752 178.041 176.300 -0.017 0.000 0.987 76 D CA 0.850 54.842 54.000 -0.013 0.000 0.829 76 D CB -0.216 40.578 40.800 -0.009 0.000 0.961 76 D HN 0.330 nan 8.370 nan 0.000 0.460 77 M N 0.153 119.742 119.600 -0.019 0.000 2.193 77 M HA -0.006 4.474 4.480 -0.001 0.000 0.265 77 M C 1.780 178.056 176.300 -0.041 0.000 1.071 77 M CA 0.897 56.182 55.300 -0.023 0.000 1.140 77 M CB -0.442 32.146 32.600 -0.018 0.000 1.369 77 M HN 0.018 nan 8.290 nan 0.000 0.423 78 L N 0.480 121.674 121.223 -0.049 0.000 2.079 78 L HA -0.201 4.139 4.340 -0.001 0.000 0.210 78 L C 1.536 178.340 176.870 -0.110 0.000 1.081 78 L CA 1.989 56.771 54.840 -0.095 0.000 0.752 78 L CB -1.133 40.889 42.059 -0.063 0.000 0.896 78 L HN 0.296 nan 8.230 nan 0.000 0.433 79 D N -0.423 119.940 120.400 -0.063 0.000 2.228 79 D HA -0.181 4.458 4.640 -0.001 0.000 0.203 79 D C 1.987 178.256 176.300 -0.050 0.000 0.988 79 D CA 1.406 55.375 54.000 -0.052 0.000 0.864 79 D CB -0.092 40.690 40.800 -0.029 0.000 0.928 79 D HN 0.420 nan 8.370 nan 0.000 0.469 80 L N -0.272 120.924 121.223 -0.044 0.000 2.592 80 L HA 0.251 4.591 4.340 -0.001 0.000 0.227 80 L C 0.932 177.794 176.870 -0.014 0.000 1.127 80 L CA -0.374 54.453 54.840 -0.021 0.000 0.884 80 L CB -0.091 41.962 42.059 -0.009 0.000 1.065 80 L HN -0.142 nan 8.230 nan 0.000 0.457 81 A N -0.190 122.591 122.820 -0.065 0.000 2.440 81 A HA 0.095 4.415 4.320 -0.001 0.000 0.251 81 A C -0.574 177.036 177.584 0.043 0.000 1.089 81 A CA -0.191 51.819 52.037 -0.046 0.000 0.779 81 A CB -0.113 18.709 19.000 -0.296 0.000 1.022 81 A HN 0.241 nan 8.150 nan 0.000 0.492 82 Y N 1.948 122.287 120.300 0.066 0.000 2.610 82 Y HA 0.323 4.873 4.550 -0.001 0.000 0.332 82 Y C 1.367 177.369 175.900 0.171 0.000 1.201 82 Y CA 1.126 59.281 58.100 0.091 0.000 1.465 82 Y CB 0.351 38.860 38.460 0.082 0.000 1.283 82 Y HN 1.531 nan 8.280 nan 0.000 0.563 83 G N 5.014 113.353 108.800 -0.767 0.000 2.221 83 G HA2 -0.318 3.641 3.960 -0.001 0.000 0.265 83 G HA3 -0.318 3.641 3.960 -0.001 0.000 0.265 83 G C -0.337 174.562 174.900 -0.002 0.000 1.041 83 G CA 0.044 44.862 45.100 -0.470 0.000 0.807 83 G HN 0.849 nan 8.290 nan 0.000 0.502 84 L N 1.883 123.089 121.223 -0.028 0.000 2.540 84 L HA 0.580 4.920 4.340 -0.001 0.000 0.276 84 L C 1.061 177.929 176.870 -0.003 0.000 1.212 84 L CA 1.191 56.022 54.840 -0.014 0.000 0.893 84 L CB 0.557 42.551 42.059 -0.110 0.000 1.138 84 L HN 0.657 nan 8.230 nan 0.000 0.491 85 T N -0.218 114.360 114.554 0.040 0.000 2.910 85 T HA 0.398 4.748 4.350 -0.001 0.000 0.287 85 T C 0.386 175.041 174.700 -0.076 0.000 1.050 85 T CA -0.689 61.395 62.100 -0.025 0.000 1.011 85 T CB 1.130 69.980 68.868 -0.030 0.000 1.195 85 T HN 0.526 nan 8.240 nan 0.000 0.540 86 D N 0.009 120.330 120.400 -0.133 0.000 2.352 86 D HA 0.121 4.760 4.640 -0.001 0.000 0.232 86 D C 0.987 176.938 176.300 -0.582 0.000 1.055 86 D CA 0.388 54.266 54.000 -0.204 0.000 0.891 86 D CB 0.059 40.778 40.800 -0.135 0.000 0.897 86 D HN 0.479 nan 8.370 nan 0.000 0.529 87 R N -0.456 119.676 120.500 -0.613 0.000 2.659 87 R HA 0.245 4.584 4.340 -0.001 0.000 0.418 87 R C -0.150 175.957 176.300 -0.321 0.000 1.076 87 R CA -0.176 55.267 56.100 -1.095 0.000 1.093 87 R CB 0.972 30.972 30.300 -0.499 0.000 1.400 87 R HN -0.161 nan 8.270 nan 0.000 0.583 88 S N 1.011 116.695 115.700 -0.028 0.000 2.541 88 S HA 0.526 4.995 4.470 -0.001 0.000 0.283 88 S C -0.140 174.722 174.600 0.437 0.000 1.196 88 S CA -0.623 57.784 58.200 0.345 0.000 1.062 88 S CB 1.300 64.691 63.200 0.318 0.000 1.009 88 S HN 0.138 nan 8.310 nan 0.000 0.502 89 R N 1.144 121.967 120.500 0.538 0.000 2.799 89 R HA 0.424 4.763 4.340 -0.001 0.000 0.270 89 R C -1.233 175.289 176.300 0.369 0.000 1.010 89 R CA -0.839 55.477 56.100 0.359 0.000 0.916 89 R CB 0.820 31.242 30.300 0.204 0.000 1.228 89 R HN 0.541 nan 8.270 nan 0.000 0.469 90 L N 1.651 123.000 121.223 0.210 0.000 2.385 90 L HA 0.171 4.510 4.340 -0.001 0.000 0.281 90 L C 1.749 178.747 176.870 0.214 0.000 1.106 90 L CA 0.033 54.976 54.840 0.171 0.000 0.856 90 L CB 0.822 42.924 42.059 0.072 0.000 1.186 90 L HN 0.914 nan 8.230 nan 0.000 0.453 91 G N 2.374 111.345 108.800 0.285 0.000 2.475 91 G HA2 -0.297 3.663 3.960 -0.001 0.000 0.220 91 G HA3 -0.297 3.663 3.960 -0.001 0.000 0.220 91 G C 1.525 176.584 174.900 0.265 0.000 1.125 91 G CA 1.014 46.334 45.100 0.366 0.000 0.755 91 G HN 0.889 nan 8.290 nan 0.000 0.565 92 C N -0.876 118.526 119.300 0.170 0.000 2.449 92 C HA 0.177 4.636 4.460 -0.001 0.000 0.283 92 C C 2.176 177.225 174.990 0.099 0.000 1.453 92 C CA 0.404 59.498 59.018 0.128 0.000 1.779 92 C CB -0.439 27.343 27.740 0.071 0.000 1.779 92 C HN 0.345 nan 8.230 nan 0.000 0.546 93 Q N 0.568 120.425 119.800 0.096 0.000 2.356 93 Q HA 0.349 4.689 4.340 -0.001 0.000 0.205 93 Q C 0.392 176.424 176.000 0.053 0.000 0.901 93 Q CA 0.472 56.311 55.803 0.059 0.000 0.938 93 Q CB 0.336 29.097 28.738 0.039 0.000 1.081 93 Q HN 0.616 nan 8.270 nan 0.000 0.517 94 I N 1.155 121.783 120.570 0.097 0.000 2.330 94 I HA 0.176 4.346 4.170 -0.001 0.000 0.289 94 I C -0.119 176.056 176.117 0.098 0.000 1.001 94 I CA -0.904 60.444 61.300 0.080 0.000 1.193 94 I CB 0.812 38.893 38.000 0.136 0.000 1.345 94 I HN -0.078 nan 8.210 nan 0.000 0.461 95 C N 6.721 126.054 119.300 0.055 0.000 2.350 95 C HA 0.485 4.945 4.460 -0.001 0.000 0.348 95 C C 0.801 175.822 174.990 0.052 0.000 1.260 95 C CA -0.899 58.151 59.018 0.054 0.000 1.966 95 C CB 0.630 28.389 27.740 0.031 0.000 2.380 95 C HN 0.553 nan 8.230 nan 0.000 0.535 96 L N 3.498 124.757 121.223 0.060 0.000 2.453 96 L HA 0.382 4.722 4.340 -0.001 0.000 0.272 96 L C 0.942 177.833 176.870 0.036 0.000 1.182 96 L CA 0.654 55.527 54.840 0.054 0.000 0.858 96 L CB 0.480 42.572 42.059 0.054 0.000 1.120 96 L HN 0.921 nan 8.230 nan 0.000 0.474 97 T N -1.604 112.970 114.554 0.033 0.000 2.907 97 T HA 0.299 4.649 4.350 -0.001 0.000 0.290 97 T C 0.656 175.373 174.700 0.028 0.000 1.066 97 T CA -0.943 61.172 62.100 0.024 0.000 1.012 97 T CB 1.736 70.613 68.868 0.016 0.000 1.184 97 T HN 0.697 nan 8.240 nan 0.000 0.522 98 K N 0.379 120.794 120.400 0.024 0.000 2.280 98 K HA 0.043 4.362 4.320 -0.001 0.000 0.202 98 K C 2.078 178.699 176.600 0.035 0.000 1.047 98 K CA 1.180 57.483 56.287 0.026 0.000 0.942 98 K CB -0.630 31.882 32.500 0.021 0.000 0.739 98 K HN 0.570 nan 8.250 nan 0.000 0.457 99 A N 1.515 124.357 122.820 0.038 0.000 2.070 99 A HA -0.021 4.298 4.320 -0.001 0.000 0.220 99 A C 1.946 179.576 177.584 0.076 0.000 1.159 99 A CA 1.166 53.236 52.037 0.055 0.000 0.656 99 A CB -0.496 18.535 19.000 0.052 0.000 0.800 99 A HN 0.402 nan 8.150 nan 0.000 0.453 100 M N -0.325 119.313 119.600 0.063 0.000 2.495 100 M HA 0.067 4.547 4.480 -0.001 0.000 0.237 100 M C 0.014 176.347 176.300 0.054 0.000 1.131 100 M CA -0.176 55.164 55.300 0.068 0.000 1.032 100 M CB -0.148 32.491 32.600 0.064 0.000 1.513 100 M HN 0.199 nan 8.290 nan 0.000 0.488 101 D N 2.036 122.465 120.400 0.049 0.000 2.487 101 D HA -0.051 4.589 4.640 -0.001 0.000 0.243 101 D C 0.398 176.736 176.300 0.063 0.000 1.154 101 D CA 1.111 55.134 54.000 0.039 0.000 0.876 101 D CB 0.308 41.128 40.800 0.035 0.000 1.161 101 D HN 0.205 nan 8.370 nan 0.000 0.478 102 N N 1.401 120.136 118.700 0.059 0.000 2.878 102 N HA -0.203 4.537 4.740 -0.001 0.000 0.247 102 N C 0.167 175.798 175.510 0.201 0.000 1.021 102 N CA 0.902 54.042 53.050 0.150 0.000 0.873 102 N CB -1.780 36.794 38.487 0.146 0.000 1.128 102 N HN 0.669 nan 8.380 nan 0.000 0.571 103 M N -0.637 119.032 119.600 0.115 0.000 2.226 103 M HA 0.342 4.822 4.480 -0.001 0.000 0.324 103 M C -0.049 176.286 176.300 0.058 0.000 1.112 103 M CA 0.474 55.825 55.300 0.083 0.000 1.176 103 M CB 0.719 33.341 32.600 0.036 0.000 1.430 103 M HN -0.027 nan 8.290 nan 0.000 0.462 104 T N 2.747 117.293 114.554 -0.015 0.000 2.792 104 T HA 0.622 4.971 4.350 -0.001 0.000 0.280 104 T C -0.463 174.101 174.700 -0.227 0.000 0.990 104 T CA -0.786 61.262 62.100 -0.088 0.000 0.960 104 T CB 1.420 70.251 68.868 -0.062 0.000 0.939 104 T HN 0.668 nan 8.240 nan 0.000 0.439 105 V N 1.614 121.297 119.914 -0.385 0.000 2.815 105 V HA 0.833 4.953 4.120 -0.001 0.000 0.314 105 V C -0.470 175.433 176.094 -0.319 0.000 1.064 105 V CA -1.330 60.661 62.300 -0.514 0.000 0.952 105 V CB 1.985 33.315 31.823 -0.822 0.000 1.020 105 V HN 0.850 nan 8.190 nan 0.000 0.439 106 R N 1.813 122.161 120.500 -0.255 0.000 2.621 106 R HA 0.774 5.114 4.340 -0.001 0.000 0.292 106 R C -1.826 174.415 176.300 -0.098 0.000 0.969 106 R CA -0.617 55.408 56.100 -0.125 0.000 0.887 106 R CB 2.396 32.635 30.300 -0.101 0.000 1.180 106 R HN 0.744 nan 8.270 nan 0.000 0.450 107 V N 6.655 126.558 119.914 -0.017 0.000 2.364 107 V HA 0.355 4.474 4.120 -0.001 0.000 0.272 107 V C -1.751 174.347 176.094 0.008 0.000 1.036 107 V CA -1.453 60.862 62.300 0.025 0.000 0.880 107 V CB 0.976 32.861 31.823 0.102 0.000 0.991 107 V HN 0.796 nan 8.190 nan 0.000 0.460 108 P HA 0.000 nan 4.420 nan 0.000 0.216 108 P CA 0.000 63.147 63.100 0.078 0.000 0.800 108 P CB 0.000 31.726 31.700 0.043 0.000 0.726