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 2d00_1_C DATA FIRST_RESID 1 DATA SEQUENCE MVPVRMAVIA DPETAQGFRL AGLEGYGASS AEEAQSLLET LVERGGYALV DATA SEQUENCE AVDEALLPDP ERAVERLMRG RDLPVLLPIA GLKEAFQGHD VEGYMRELVR DATA SEQUENCE KTIGFDIKL 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.296 176.300 -0.006 0.000 1.140 1 M CA 0.000 55.297 55.300 -0.004 0.000 0.988 1 M CB 0.000 32.598 32.600 -0.003 0.000 1.302 2 V N 3.117 123.026 119.914 -0.008 0.000 2.630 2 V HA 0.639 4.759 4.120 -0.000 0.000 0.305 2 V C -2.019 174.068 176.094 -0.012 0.000 1.046 2 V CA -1.363 60.930 62.300 -0.012 0.000 0.934 2 V CB 1.006 32.820 31.823 -0.015 0.000 1.003 2 V HN 0.747 nan 8.190 nan 0.000 0.451 3 P HA 0.071 nan 4.420 nan 0.000 0.258 3 P C -0.498 176.790 177.300 -0.020 0.000 1.172 3 P CA 0.176 63.265 63.100 -0.019 0.000 0.762 3 P CB 0.170 31.853 31.700 -0.030 0.000 0.764 4 V N 5.167 125.076 119.914 -0.008 0.000 2.498 4 V HA 0.300 4.419 4.120 -0.000 0.000 0.279 4 V C 0.905 176.999 176.094 0.001 0.000 1.048 4 V CA -0.208 62.091 62.300 -0.001 0.000 0.967 4 V CB 0.742 32.572 31.823 0.012 0.000 0.988 4 V HN 0.506 nan 8.190 nan 0.000 0.473 5 R N 4.459 124.958 120.500 -0.002 0.000 2.599 5 R HA 0.769 5.109 4.340 -0.000 0.000 0.295 5 R C -0.907 175.478 176.300 0.142 0.000 0.963 5 R CA -0.631 55.465 56.100 -0.006 0.000 0.883 5 R CB 1.675 31.869 30.300 -0.177 0.000 1.171 5 R HN 0.814 nan 8.270 nan 0.000 0.450 6 M N 3.584 123.320 119.600 0.227 0.000 2.327 6 M HA 0.615 5.095 4.480 -0.000 0.000 0.298 6 M C -1.705 174.775 176.300 0.299 0.000 1.065 6 M CA -0.420 55.023 55.300 0.239 0.000 0.916 6 M CB 2.121 34.779 32.600 0.096 0.000 1.630 6 M HN 0.737 nan 8.290 nan 0.000 0.442 7 A N 3.889 126.792 122.820 0.139 0.000 2.320 7 A HA 0.837 5.157 4.320 -0.000 0.000 0.334 7 A C -1.263 176.283 177.584 -0.064 0.000 1.147 7 A CA -0.678 51.359 52.037 0.001 0.000 0.820 7 A CB 1.464 20.197 19.000 -0.446 0.000 1.218 7 A HN 0.674 nan 8.150 nan 0.000 0.482 8 V N 2.446 122.324 119.914 -0.059 0.000 2.444 8 V HA 0.385 4.505 4.120 -0.000 0.000 0.294 8 V C -0.537 175.517 176.094 -0.068 0.000 1.022 8 V CA -0.100 62.084 62.300 -0.194 0.000 0.850 8 V CB 1.200 32.691 31.823 -0.553 0.000 0.992 8 V HN 0.704 nan 8.190 nan 0.000 0.426 9 I N 4.376 124.911 120.570 -0.059 0.000 2.339 9 I HA 0.812 4.982 4.170 -0.000 0.000 0.290 9 I C 0.405 176.521 176.117 -0.003 0.000 0.994 9 I CA 0.036 61.340 61.300 0.006 0.000 1.191 9 I CB 1.537 39.528 38.000 -0.016 0.000 1.343 9 I HN 0.791 nan 8.210 nan 0.000 0.458 10 A N 4.469 127.314 122.820 0.041 0.000 2.566 10 A HA 0.611 4.931 4.320 -0.000 0.000 0.291 10 A C -1.378 176.247 177.584 0.068 0.000 1.278 10 A CA -0.725 51.352 52.037 0.067 0.000 0.711 10 A CB 0.784 19.868 19.000 0.140 0.000 1.332 10 A HN 0.746 nan 8.150 nan 0.000 0.478 11 D N -0.542 119.899 120.400 0.068 0.000 2.357 11 D HA 0.386 5.026 4.640 -0.000 0.000 0.242 11 D C -2.106 174.227 176.300 0.055 0.000 1.153 11 D CA -0.917 53.114 54.000 0.051 0.000 0.918 11 D CB 0.492 41.316 40.800 0.040 0.000 1.181 11 D HN 0.082 nan 8.370 nan 0.000 0.435 12 P HA -0.156 nan 4.420 nan 0.000 0.217 12 P C 1.134 178.454 177.300 0.033 0.000 1.150 12 P CA 1.149 64.272 63.100 0.038 0.000 0.832 12 P CB 0.055 31.772 31.700 0.029 0.000 0.787 13 E N -0.580 119.635 120.200 0.025 0.000 2.023 13 E HA -0.189 4.161 4.350 -0.000 0.000 0.196 13 E C 1.645 178.254 176.600 0.014 0.000 1.003 13 E CA 2.229 58.637 56.400 0.013 0.000 0.809 13 E CB -0.692 29.011 29.700 0.005 0.000 0.755 13 E HN 0.077 nan 8.360 nan 0.000 0.449 14 T N 0.628 115.203 114.554 0.035 0.000 2.684 14 T HA -0.203 4.147 4.350 -0.000 0.000 0.267 14 T C 1.882 176.664 174.700 0.137 0.000 1.036 14 T CA 1.512 63.644 62.100 0.052 0.000 1.148 14 T CB -0.493 68.439 68.868 0.107 0.000 0.863 14 T HN 0.398 nan 8.240 nan 0.000 0.436 15 A N 1.006 123.929 122.820 0.172 0.000 1.940 15 A HA -0.193 4.126 4.320 -0.000 0.000 0.219 15 A C 2.248 179.888 177.584 0.093 0.000 1.176 15 A CA 1.791 53.934 52.037 0.177 0.000 0.631 15 A CB -0.727 18.326 19.000 0.088 0.000 0.814 15 A HN 0.539 nan 8.150 nan 0.000 0.446 16 Q N -1.031 118.792 119.800 0.039 0.000 2.170 16 Q HA -0.097 4.243 4.340 -0.000 0.000 0.203 16 Q C 2.069 178.064 176.000 -0.009 0.000 0.976 16 Q CA 1.143 56.950 55.803 0.007 0.000 0.858 16 Q CB -0.333 28.403 28.738 -0.004 0.000 0.907 16 Q HN 0.695 nan 8.270 nan 0.000 0.433 17 G N -0.581 108.196 108.800 -0.039 0.000 2.394 17 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.215 17 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.215 17 G C 0.933 175.748 174.900 -0.142 0.000 1.165 17 G CA 0.239 45.265 45.100 -0.124 0.000 0.784 17 G HN 0.248 nan 8.290 nan 0.000 0.535 18 F N 1.217 121.150 119.950 -0.027 0.000 2.091 18 F HA -0.031 4.496 4.527 -0.000 0.000 0.299 18 F C 2.920 178.695 175.800 -0.042 0.000 1.103 18 F CA 1.491 59.473 58.000 -0.030 0.000 1.228 18 F CB -0.328 38.654 39.000 -0.031 0.000 0.984 18 F HN -0.029 nan 8.300 nan 0.000 0.477 19 R N 0.151 120.711 120.500 0.100 0.000 2.096 19 R HA -0.201 4.138 4.340 -0.000 0.000 0.240 19 R C 2.232 178.538 176.300 0.010 0.000 1.139 19 R CA 1.693 57.805 56.100 0.020 0.000 0.952 19 R CB -0.958 29.329 30.300 -0.022 0.000 0.854 19 R HN 0.338 nan 8.270 nan 0.000 0.436 20 L N -0.043 121.179 121.223 -0.001 0.000 2.191 20 L HA -0.109 4.231 4.340 -0.000 0.000 0.212 20 L C 2.166 179.030 176.870 -0.009 0.000 1.103 20 L CA 0.905 55.738 54.840 -0.011 0.000 0.769 20 L CB -0.330 41.713 42.059 -0.027 0.000 0.908 20 L HN 0.222 nan 8.230 nan 0.000 0.438 21 A N -0.608 122.210 122.820 -0.004 0.000 2.302 21 A HA 0.355 4.675 4.320 -0.000 0.000 0.219 21 A C 1.656 179.262 177.584 0.037 0.000 1.243 21 A CA 0.650 52.691 52.037 0.008 0.000 0.856 21 A CB -0.419 18.575 19.000 -0.010 0.000 0.893 21 A HN 0.515 nan 8.150 nan 0.000 0.491 22 G N -1.399 107.423 108.800 0.037 0.000 2.175 22 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.244 22 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.244 22 G C 0.107 175.039 174.900 0.052 0.000 0.982 22 G CA 0.308 45.429 45.100 0.036 0.000 0.641 22 G HN 0.430 nan 8.290 nan 0.000 0.527 23 L N 0.033 121.308 121.223 0.086 0.000 2.400 23 L HA 0.528 4.868 4.340 -0.000 0.000 0.264 23 L C 0.536 177.424 176.870 0.029 0.000 1.061 23 L CA -0.857 54.033 54.840 0.083 0.000 0.799 23 L CB 0.806 42.951 42.059 0.143 0.000 1.240 23 L HN 0.071 nan 8.230 nan 0.000 0.461 24 E N 1.319 121.525 120.200 0.010 0.000 1.932 24 E HA 0.233 4.583 4.350 -0.000 0.000 0.259 24 E C -0.067 176.414 176.600 -0.197 0.000 1.099 24 E CA -0.313 56.052 56.400 -0.059 0.000 0.970 24 E CB 0.858 30.660 29.700 0.171 0.000 1.143 24 E HN 0.707 nan 8.360 nan 0.000 0.441 25 G N 1.806 110.429 108.800 -0.295 0.000 2.389 25 G HA2 0.435 4.395 3.960 -0.000 0.000 0.328 25 G HA3 0.435 4.395 3.960 -0.000 0.000 0.328 25 G C -1.110 173.469 174.900 -0.535 0.000 1.133 25 G CA -0.348 44.605 45.100 -0.246 0.000 0.891 25 G HN 0.300 nan 8.290 nan 0.000 0.485 26 Y N 0.119 120.408 120.300 -0.017 0.000 2.338 26 Y HA 0.480 5.030 4.550 -0.000 0.000 0.333 26 Y C 0.848 176.744 175.900 -0.006 0.000 0.968 26 Y CA -0.838 57.252 58.100 -0.016 0.000 1.123 26 Y CB 2.148 40.580 38.460 -0.048 0.000 1.165 26 Y HN 0.758 nan 8.280 nan 0.000 0.452 27 G N 1.739 110.609 108.800 0.118 0.000 2.343 27 G HA2 0.477 4.436 3.960 -0.000 0.000 0.254 27 G HA3 0.477 4.436 3.960 -0.000 0.000 0.254 27 G C -0.609 174.334 174.900 0.072 0.000 1.277 27 G CA 0.132 45.279 45.100 0.079 0.000 0.909 27 G HN 0.818 nan 8.290 nan 0.000 0.502 28 A N 1.970 124.820 122.820 0.051 0.000 2.549 28 A HA 0.720 5.040 4.320 -0.000 0.000 0.297 28 A C 0.329 177.929 177.584 0.026 0.000 1.061 28 A CA -0.411 51.645 52.037 0.032 0.000 0.690 28 A CB 1.541 20.553 19.000 0.020 0.000 1.287 28 A HN 0.661 nan 8.150 nan 0.000 0.402 29 S N -0.056 115.655 115.700 0.018 0.000 2.578 29 S HA 0.327 4.797 4.470 -0.000 0.000 0.228 29 S C 0.563 175.170 174.600 0.010 0.000 1.022 29 S CA 0.592 58.801 58.200 0.015 0.000 0.967 29 S CB 0.048 63.257 63.200 0.015 0.000 0.914 29 S HN 1.515 nan 8.310 nan 0.000 0.515 30 S N -0.223 115.481 115.700 0.007 0.000 2.638 30 S HA 0.818 5.288 4.470 -0.000 0.000 0.274 30 S C 0.760 175.360 174.600 0.000 0.000 1.157 30 S CA -0.193 58.009 58.200 0.004 0.000 0.826 30 S CB 1.149 64.350 63.200 0.002 0.000 1.139 30 S HN 0.040 nan 8.310 nan 0.000 0.474 31 A N 0.982 123.801 122.820 -0.002 0.000 1.855 31 A HA 0.036 4.356 4.320 -0.000 0.000 0.215 31 A C 1.824 179.401 177.584 -0.011 0.000 1.191 31 A CA 1.876 53.909 52.037 -0.007 0.000 0.613 31 A CB -1.394 17.602 19.000 -0.007 0.000 0.829 31 A HN 0.860 nan 8.150 nan 0.000 0.442 32 E N -0.137 120.058 120.200 -0.009 0.000 2.085 32 E HA -0.205 4.145 4.350 -0.000 0.000 0.194 32 E C 1.881 178.472 176.600 -0.014 0.000 0.994 32 E CA 1.539 57.932 56.400 -0.012 0.000 0.801 32 E CB -0.338 29.357 29.700 -0.008 0.000 0.743 32 E HN 0.848 nan 8.360 nan 0.000 0.453 33 E N 0.198 120.392 120.200 -0.010 0.000 2.153 33 E HA -0.158 4.192 4.350 -0.000 0.000 0.194 33 E C 1.857 178.448 176.600 -0.015 0.000 0.988 33 E CA 1.070 57.464 56.400 -0.010 0.000 0.811 33 E CB -0.104 29.594 29.700 -0.002 0.000 0.746 33 E HN 0.245 nan 8.360 nan 0.000 0.466 34 A N 0.769 123.579 122.820 -0.016 0.000 1.930 34 A HA -0.225 4.095 4.320 -0.000 0.000 0.217 34 A C 2.168 179.726 177.584 -0.044 0.000 1.175 34 A CA 1.593 53.613 52.037 -0.027 0.000 0.627 34 A CB -0.615 18.371 19.000 -0.023 0.000 0.815 34 A HN 0.372 nan 8.150 nan 0.000 0.443 35 Q N 1.060 120.838 119.800 -0.036 0.000 2.226 35 Q HA -0.130 4.210 4.340 -0.000 0.000 0.204 35 Q C 1.935 177.905 176.000 -0.050 0.000 0.975 35 Q CA 2.378 58.156 55.803 -0.042 0.000 0.866 35 Q CB -0.560 28.160 28.738 -0.030 0.000 0.915 35 Q HN 0.695 nan 8.270 nan 0.000 0.440 36 S N -0.932 114.740 115.700 -0.046 0.000 2.425 36 S HA -0.055 4.414 4.470 -0.000 0.000 0.225 36 S C 1.770 176.328 174.600 -0.070 0.000 1.024 36 S CA 0.641 58.813 58.200 -0.047 0.000 0.951 36 S CB -0.412 62.768 63.200 -0.034 0.000 0.796 36 S HN 0.378 nan 8.310 nan 0.000 0.498 37 L N 1.778 122.949 121.223 -0.087 0.000 2.056 37 L HA 0.205 4.545 4.340 -0.000 0.000 0.207 37 L C 2.273 179.034 176.870 -0.182 0.000 1.078 37 L CA 1.488 56.244 54.840 -0.140 0.000 0.749 37 L CB -0.692 41.291 42.059 -0.127 0.000 0.901 37 L HN 0.335 nan 8.230 nan 0.000 0.433 38 L N -0.629 120.506 121.223 -0.147 0.000 2.127 38 L HA -0.227 4.113 4.340 -0.000 0.000 0.211 38 L C 2.533 179.332 176.870 -0.118 0.000 1.089 38 L CA 1.649 56.400 54.840 -0.148 0.000 0.757 38 L CB -0.743 41.253 42.059 -0.105 0.000 0.899 38 L HN 0.486 nan 8.230 nan 0.000 0.434 39 E N 0.375 120.522 120.200 -0.088 0.000 2.016 39 E HA -0.186 4.164 4.350 -0.000 0.000 0.190 39 E C 1.922 178.483 176.600 -0.066 0.000 0.985 39 E CA 1.741 58.103 56.400 -0.062 0.000 0.802 39 E CB 0.018 29.691 29.700 -0.046 0.000 0.762 39 E HN 0.336 nan 8.360 nan 0.000 0.448 40 T N 1.777 116.285 114.554 -0.077 0.000 2.837 40 T HA -0.208 4.141 4.350 -0.000 0.000 0.266 40 T C 1.739 176.385 174.700 -0.089 0.000 1.077 40 T CA 1.504 63.555 62.100 -0.081 0.000 1.133 40 T CB -0.178 68.624 68.868 -0.109 0.000 0.830 40 T HN 0.214 nan 8.240 nan 0.000 0.512 41 L N -0.407 120.734 121.223 -0.136 0.000 2.221 41 L HA 0.143 4.483 4.340 -0.000 0.000 0.202 41 L C 2.439 179.342 176.870 0.056 0.000 1.074 41 L CA 0.287 55.053 54.840 -0.122 0.000 0.795 41 L CB -0.370 41.404 42.059 -0.474 0.000 0.960 41 L HN 0.048 nan 8.230 nan 0.000 0.458 42 V N 1.123 121.027 119.914 -0.015 0.000 3.141 42 V HA -0.200 3.920 4.120 -0.000 0.000 0.265 42 V C 2.460 178.566 176.094 0.020 0.000 1.126 42 V CA 1.748 64.057 62.300 0.016 0.000 1.141 42 V CB -0.542 31.273 31.823 -0.015 0.000 0.743 42 V HN 0.583 nan 8.190 nan 0.000 0.492 43 E N 1.183 121.388 120.200 0.008 0.000 2.016 43 E HA -0.172 4.178 4.350 -0.000 0.000 0.190 43 E C 1.684 178.300 176.600 0.026 0.000 0.985 43 E CA 0.729 57.133 56.400 0.008 0.000 0.802 43 E CB -0.140 29.556 29.700 -0.007 0.000 0.762 43 E HN 0.444 nan 8.360 nan 0.000 0.448 44 R N 0.838 121.369 120.500 0.052 0.000 4.390 44 R HA 0.211 4.550 4.340 -0.000 0.000 0.229 44 R C 0.082 176.422 176.300 0.067 0.000 1.674 44 R CA 0.168 56.302 56.100 0.058 0.000 1.526 44 R CB 0.604 30.949 30.300 0.074 0.000 1.418 44 R HN 0.279 nan 8.270 nan 0.000 0.790 45 G N -0.007 108.817 108.800 0.040 0.000 3.263 45 G HA2 -0.041 3.918 3.960 -0.000 0.000 0.246 45 G HA3 -0.041 3.918 3.960 -0.000 0.000 0.246 45 G C 1.112 176.014 174.900 0.004 0.000 0.982 45 G CA -0.069 45.066 45.100 0.060 0.000 1.897 45 G HN 0.575 nan 8.290 nan 0.000 0.624 46 G N 0.027 108.762 108.800 -0.108 0.000 2.448 46 G HA2 -0.114 3.846 3.960 -0.000 0.000 0.219 46 G HA3 -0.114 3.846 3.960 -0.000 0.000 0.219 46 G C 0.390 175.097 174.900 -0.321 0.000 1.127 46 G CA 0.166 45.071 45.100 -0.325 0.000 0.766 46 G HN 0.482 nan 8.290 nan 0.000 0.552 47 Y N -0.556 119.740 120.300 -0.008 0.000 2.308 47 Y HA 0.511 5.061 4.550 -0.000 0.000 0.329 47 Y C 1.222 177.117 175.900 -0.009 0.000 1.111 47 Y CA -0.439 57.658 58.100 -0.006 0.000 1.179 47 Y CB 1.886 40.338 38.460 -0.013 0.000 1.201 47 Y HN 0.014 nan 8.280 nan 0.000 0.483 48 A N 3.388 126.286 122.820 0.129 0.000 2.169 48 A HA 0.288 4.608 4.320 -0.000 0.000 0.212 48 A C 0.021 177.650 177.584 0.075 0.000 1.153 48 A CA 0.643 52.727 52.037 0.078 0.000 0.756 48 A CB -0.021 19.005 19.000 0.043 0.000 0.813 48 A HN 0.705 nan 8.150 nan 0.000 0.471 49 L N -0.949 120.337 121.223 0.104 0.000 2.592 49 L HA 0.427 4.767 4.340 -0.000 0.000 0.258 49 L C -1.940 174.943 176.870 0.021 0.000 0.926 49 L CA -0.513 54.356 54.840 0.048 0.000 0.885 49 L CB 2.383 44.463 42.059 0.035 0.000 1.380 49 L HN -0.134 nan 8.230 nan 0.000 0.415 50 V N 3.296 123.185 119.914 -0.042 0.000 2.407 50 V HA 0.754 4.874 4.120 -0.000 0.000 0.291 50 V C 0.060 176.106 176.094 -0.080 0.000 1.018 50 V CA -0.462 61.775 62.300 -0.104 0.000 0.842 50 V CB 1.616 33.336 31.823 -0.172 0.000 0.996 50 V HN 0.782 nan 8.190 nan 0.000 0.426 51 A N 5.069 127.835 122.820 -0.091 0.000 2.274 51 A HA 0.833 5.153 4.320 -0.000 0.000 0.309 51 A C -0.614 176.912 177.584 -0.097 0.000 1.226 51 A CA -0.409 51.575 52.037 -0.088 0.000 0.853 51 A CB 0.978 19.912 19.000 -0.110 0.000 1.146 51 A HN 0.734 nan 8.150 nan 0.000 0.518 52 V N 3.326 123.200 119.914 -0.066 0.000 2.577 52 V HA 0.200 4.320 4.120 -0.000 0.000 0.303 52 V C -0.177 175.901 176.094 -0.028 0.000 1.042 52 V CA -0.953 61.317 62.300 -0.051 0.000 0.872 52 V CB 1.747 33.543 31.823 -0.044 0.000 0.998 52 V HN 1.006 nan 8.190 nan 0.000 0.423 53 D N 3.668 124.061 120.400 -0.012 0.000 2.586 53 D HA -0.084 4.555 4.640 -0.000 0.000 0.234 53 D C 1.416 177.718 176.300 0.004 0.000 1.132 53 D CA 0.606 54.612 54.000 0.011 0.000 0.860 53 D CB 1.132 41.950 40.800 0.030 0.000 1.159 53 D HN 0.893 nan 8.370 nan 0.000 0.490 54 E N 3.282 123.485 120.200 0.006 0.000 2.204 54 E HA -0.199 4.151 4.350 -0.000 0.000 0.195 54 E C 1.579 178.180 176.600 0.002 0.000 0.990 54 E CA 1.099 57.500 56.400 0.002 0.000 0.821 54 E CB -0.102 29.600 29.700 0.004 0.000 0.750 54 E HN 0.435 nan 8.360 nan 0.000 0.477 55 A N 1.460 124.284 122.820 0.006 0.000 2.015 55 A HA -0.036 4.284 4.320 -0.000 0.000 0.219 55 A C 2.162 179.748 177.584 0.003 0.000 1.163 55 A CA 0.897 52.938 52.037 0.006 0.000 0.646 55 A CB -0.424 18.582 19.000 0.010 0.000 0.806 55 A HN 0.303 nan 8.150 nan 0.000 0.448 56 L N -1.627 119.598 121.223 0.002 0.000 2.558 56 L HA 0.214 4.554 4.340 -0.000 0.000 0.225 56 L C 0.371 177.235 176.870 -0.009 0.000 1.128 56 L CA 0.118 54.957 54.840 -0.002 0.000 0.868 56 L CB 0.315 42.373 42.059 -0.000 0.000 1.006 56 L HN 0.326 nan 8.230 nan 0.000 0.454 57 L N 0.540 121.757 121.223 -0.010 0.000 2.502 57 L HA 0.357 4.697 4.340 -0.000 0.000 0.249 57 L C -1.794 175.070 176.870 -0.010 0.000 1.446 57 L CA -1.067 53.764 54.840 -0.014 0.000 0.887 57 L CB 0.711 42.757 42.059 -0.021 0.000 1.126 57 L HN -0.235 nan 8.230 nan 0.000 0.509 58 P HA 0.009 nan 4.420 nan 0.000 0.222 58 P C -0.142 177.154 177.300 -0.007 0.000 1.153 58 P CA 0.676 63.773 63.100 -0.006 0.000 0.798 58 P CB 0.418 32.116 31.700 -0.004 0.000 0.796 59 D N -0.721 119.674 120.400 -0.009 0.000 2.412 59 D HA 0.218 4.858 4.640 -0.000 0.000 0.276 59 D C -1.898 174.395 176.300 -0.012 0.000 1.196 59 D CA -2.350 51.645 54.000 -0.009 0.000 0.905 59 D CB 0.951 41.746 40.800 -0.008 0.000 1.081 59 D HN -0.156 nan 8.370 nan 0.000 0.502 60 P HA -0.184 nan 4.420 nan 0.000 0.215 60 P C 1.130 178.421 177.300 -0.014 0.000 1.163 60 P CA 1.278 64.369 63.100 -0.015 0.000 0.894 60 P CB 0.449 32.142 31.700 -0.012 0.000 0.791 61 E N -0.443 119.751 120.200 -0.011 0.000 2.035 61 E HA -0.297 4.053 4.350 -0.000 0.000 0.204 61 E C 2.253 178.846 176.600 -0.011 0.000 1.025 61 E CA 1.429 57.823 56.400 -0.010 0.000 0.835 61 E CB -0.586 29.110 29.700 -0.007 0.000 0.764 61 E HN 0.215 nan 8.360 nan 0.000 0.457 62 R N 1.002 121.496 120.500 -0.010 0.000 2.117 62 R HA -0.191 4.149 4.340 -0.000 0.000 0.243 62 R C 2.276 178.567 176.300 -0.014 0.000 1.143 62 R CA 1.508 57.602 56.100 -0.011 0.000 0.968 62 R CB -0.259 30.035 30.300 -0.010 0.000 0.863 62 R HN 0.192 nan 8.270 nan 0.000 0.444 63 A N 0.502 123.312 122.820 -0.017 0.000 1.902 63 A HA -0.085 4.235 4.320 -0.000 0.000 0.217 63 A C 2.303 179.873 177.584 -0.023 0.000 1.181 63 A CA 1.531 53.554 52.037 -0.022 0.000 0.623 63 A CB -0.626 18.358 19.000 -0.027 0.000 0.818 63 A HN 0.221 nan 8.150 nan 0.000 0.443 64 V N 0.723 120.625 119.914 -0.020 0.000 2.231 64 V HA -0.322 3.798 4.120 -0.000 0.000 0.250 64 V C 2.581 178.666 176.094 -0.015 0.000 1.058 64 V CA 2.394 64.684 62.300 -0.018 0.000 1.022 64 V CB -0.867 30.947 31.823 -0.014 0.000 0.640 64 V HN 0.588 nan 8.190 nan 0.000 0.445 65 E N 0.157 120.349 120.200 -0.013 0.000 2.136 65 E HA -0.258 4.092 4.350 -0.000 0.000 0.202 65 E C 2.305 178.897 176.600 -0.012 0.000 1.019 65 E CA 1.589 57.983 56.400 -0.011 0.000 0.819 65 E CB -0.406 29.289 29.700 -0.010 0.000 0.739 65 E HN 0.611 nan 8.360 nan 0.000 0.458 66 R N 0.213 120.704 120.500 -0.015 0.000 2.080 66 R HA 0.069 4.409 4.340 -0.000 0.000 0.222 66 R C 2.821 179.110 176.300 -0.018 0.000 1.107 66 R CA 0.401 56.492 56.100 -0.016 0.000 0.980 66 R CB -0.718 29.572 30.300 -0.017 0.000 0.879 66 R HN 0.202 nan 8.270 nan 0.000 0.439 67 L N 0.973 122.183 121.223 -0.022 0.000 1.997 67 L HA -0.229 4.111 4.340 -0.000 0.000 0.216 67 L C 2.765 179.624 176.870 -0.018 0.000 1.074 67 L CA 1.709 56.534 54.840 -0.024 0.000 0.763 67 L CB -0.736 41.306 42.059 -0.029 0.000 0.890 67 L HN 0.130 nan 8.230 nan 0.000 0.434 68 M N -0.583 119.008 119.600 -0.015 0.000 2.144 68 M HA -0.229 4.251 4.480 -0.000 0.000 0.260 68 M C 2.166 178.460 176.300 -0.011 0.000 1.067 68 M CA 1.751 57.044 55.300 -0.012 0.000 1.095 68 M CB -0.581 32.013 32.600 -0.010 0.000 1.365 68 M HN 0.189 nan 8.290 nan 0.000 0.406 69 R N -0.027 120.466 120.500 -0.012 0.000 2.310 69 R HA 0.078 4.417 4.340 -0.000 0.000 0.202 69 R C 2.149 178.442 176.300 -0.012 0.000 0.933 69 R CA 0.479 56.572 56.100 -0.011 0.000 1.054 69 R CB -0.217 30.077 30.300 -0.010 0.000 0.985 69 R HN 0.443 nan 8.270 nan 0.000 0.489 70 G N 0.483 109.275 108.800 -0.014 0.000 2.777 70 G HA2 -0.107 3.853 3.960 -0.000 0.000 0.211 70 G HA3 -0.107 3.853 3.960 -0.000 0.000 0.211 70 G C 0.500 175.392 174.900 -0.014 0.000 1.149 70 G CA -0.464 44.627 45.100 -0.015 0.000 0.785 70 G HN 0.114 nan 8.290 nan 0.000 0.536 71 R N 1.586 122.078 120.500 -0.013 0.000 2.483 71 R HA 0.026 4.366 4.340 -0.000 0.000 0.329 71 R C -0.882 175.411 176.300 -0.013 0.000 0.961 71 R CA -0.214 55.879 56.100 -0.012 0.000 1.041 71 R CB 0.038 30.332 30.300 -0.010 0.000 0.930 71 R HN 0.047 nan 8.270 nan 0.000 0.413 72 D N 4.418 124.810 120.400 -0.014 0.000 2.401 72 D HA 0.086 4.726 4.640 -0.000 0.000 0.254 72 D C -0.044 176.245 176.300 -0.018 0.000 1.192 72 D CA 0.389 54.379 54.000 -0.017 0.000 0.885 72 D CB 0.607 41.396 40.800 -0.018 0.000 1.147 72 D HN 0.316 nan 8.370 nan 0.000 0.478 73 L N 3.732 124.943 121.223 -0.020 0.000 2.322 73 L HA 0.534 4.874 4.340 -0.000 0.000 0.269 73 L C -1.674 175.179 176.870 -0.028 0.000 1.012 73 L CA -1.838 52.990 54.840 -0.021 0.000 0.815 73 L CB 0.958 43.007 42.059 -0.017 0.000 1.295 73 L HN 0.269 nan 8.230 nan 0.000 0.438 74 P HA 0.175 nan 4.420 nan 0.000 0.274 74 P C -0.623 176.653 177.300 -0.039 0.000 1.246 74 P CA -0.426 62.652 63.100 -0.038 0.000 0.795 74 P CB 0.828 32.510 31.700 -0.031 0.000 1.006 75 V N 1.726 121.608 119.914 -0.054 0.000 2.637 75 V HA 0.063 4.183 4.120 -0.000 0.000 0.296 75 V C 0.623 176.699 176.094 -0.030 0.000 1.046 75 V CA -0.024 62.247 62.300 -0.047 0.000 1.066 75 V CB 0.115 31.895 31.823 -0.072 0.000 0.968 75 V HN 0.301 nan 8.190 nan 0.000 0.483 76 L N 5.890 127.102 121.223 -0.019 0.000 2.313 76 L HA 0.546 4.886 4.340 -0.000 0.000 0.283 76 L C -0.790 176.077 176.870 -0.006 0.000 1.013 76 L CA -0.611 54.222 54.840 -0.011 0.000 0.816 76 L CB 1.635 43.689 42.059 -0.008 0.000 1.236 76 L HN 0.432 nan 8.230 nan 0.000 0.419 77 L N 6.116 127.337 121.223 -0.003 0.000 2.377 77 L HA 0.556 4.896 4.340 -0.000 0.000 0.270 77 L C -2.032 174.840 176.870 0.002 0.000 0.991 77 L CA -1.179 53.661 54.840 0.001 0.000 0.851 77 L CB 1.489 43.549 42.059 0.001 0.000 1.218 77 L HN 0.365 nan 8.230 nan 0.000 0.420 78 P HA 0.404 nan 4.420 nan 0.000 0.275 78 P C -1.169 176.133 177.300 0.004 0.000 1.228 78 P CA -0.315 62.788 63.100 0.004 0.000 0.786 78 P CB 1.245 32.947 31.700 0.003 0.000 0.927 79 I N 0.616 121.189 120.570 0.006 0.000 2.569 79 I HA 0.386 4.556 4.170 -0.000 0.000 0.290 79 I C -0.035 176.087 176.117 0.009 0.000 1.088 79 I CA -1.262 60.043 61.300 0.007 0.000 1.047 79 I CB 1.512 39.519 38.000 0.013 0.000 1.237 79 I HN 0.411 nan 8.210 nan 0.000 0.421 80 A N 3.643 126.468 122.820 0.009 0.000 2.331 80 A HA 0.637 4.957 4.320 -0.000 0.000 0.283 80 A C 0.893 178.488 177.584 0.018 0.000 1.142 80 A CA 0.288 52.331 52.037 0.010 0.000 0.812 80 A CB 0.346 19.350 19.000 0.008 0.000 1.074 80 A HN 1.509 nan 8.150 nan 0.000 0.497 81 G N 1.681 110.487 108.800 0.009 0.000 2.367 81 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.295 81 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.295 81 G C 0.484 175.376 174.900 -0.014 0.000 1.019 81 G CA 0.385 45.485 45.100 0.000 0.000 1.224 81 G HN 0.834 nan 8.290 nan 0.000 0.510 82 L N -0.413 120.787 121.223 -0.038 0.000 2.083 82 L HA -0.087 4.253 4.340 -0.000 0.000 0.209 82 L C 3.051 179.730 176.870 -0.318 0.000 1.083 82 L CA 1.942 56.716 54.840 -0.110 0.000 0.752 82 L CB -0.355 41.663 42.059 -0.067 0.000 0.899 82 L HN 0.460 nan 8.230 nan 0.000 0.433 83 K N 0.404 120.683 120.400 -0.202 0.000 2.144 83 K HA -0.253 4.067 4.320 -0.000 0.000 0.209 83 K C 1.519 177.916 176.600 -0.338 0.000 1.047 83 K CA 1.825 58.002 56.287 -0.183 0.000 0.927 83 K CB -0.227 32.252 32.500 -0.035 0.000 0.716 83 K HN 0.345 nan 8.250 nan 0.000 0.454 84 E N -0.138 119.867 120.200 -0.325 0.000 2.485 84 E HA -0.015 4.335 4.350 -0.000 0.000 0.194 84 E C 1.078 177.196 176.600 -0.802 0.000 1.098 84 E CA 0.255 56.439 56.400 -0.361 0.000 0.878 84 E CB 0.238 29.843 29.700 -0.159 0.000 0.939 84 E HN 0.294 nan 8.360 nan 0.000 0.503 85 A N -0.350 121.781 122.820 -1.150 0.000 2.208 85 A HA 0.082 4.401 4.320 -0.000 0.000 0.209 85 A C 1.122 178.217 177.584 -0.816 0.000 1.161 85 A CA 0.227 51.410 52.037 -1.423 0.000 0.782 85 A CB -0.277 18.021 19.000 -1.171 0.000 0.816 85 A HN 0.299 nan 8.150 nan 0.000 0.477 86 F N -2.006 117.737 119.950 -0.345 0.000 2.704 86 F HA 0.106 4.633 4.527 -0.000 0.000 0.304 86 F C 2.152 177.784 175.800 -0.280 0.000 1.094 86 F CA -0.131 57.713 58.000 -0.259 0.000 1.275 86 F CB 0.332 39.231 39.000 -0.168 0.000 1.073 86 F HN 0.123 nan 8.300 nan 0.000 0.586 87 Q N 1.358 121.055 119.800 -0.171 0.000 2.170 87 Q HA 0.042 4.382 4.340 -0.000 0.000 0.203 87 Q C 1.222 177.089 176.000 -0.221 0.000 0.976 87 Q CA 1.240 56.953 55.803 -0.151 0.000 0.858 87 Q CB -0.318 28.344 28.738 -0.127 0.000 0.907 87 Q HN 0.393 nan 8.270 nan 0.000 0.433 88 G N -2.277 106.346 108.800 -0.294 0.000 3.175 88 G HA2 0.351 4.311 3.960 -0.000 0.000 0.255 88 G HA3 0.351 4.311 3.960 -0.000 0.000 0.255 88 G C -0.996 173.575 174.900 -0.549 0.000 1.352 88 G CA -0.582 44.289 45.100 -0.382 0.000 1.037 88 G HN 0.306 nan 8.290 nan 0.000 0.556 89 H N 0.178 119.274 119.070 0.042 0.000 2.591 89 H HA 0.301 4.857 4.556 -0.000 0.000 0.241 89 H C -0.931 174.430 175.328 0.055 0.000 1.292 89 H CA -0.217 55.860 56.048 0.049 0.000 1.022 89 H CB 1.237 31.021 29.762 0.037 0.000 1.875 89 H HN 0.410 nan 8.280 nan 0.000 0.570 90 D N 0.916 121.387 120.400 0.119 0.000 3.007 90 D HA 0.063 4.703 4.640 -0.000 0.000 0.363 90 D C 1.483 177.849 176.300 0.110 0.000 1.474 90 D CA -0.171 53.896 54.000 0.112 0.000 0.767 90 D CB 0.279 41.141 40.800 0.104 0.000 1.227 90 D HN -0.023 nan 8.370 nan 0.000 0.471 91 V N 0.536 120.509 119.914 0.098 0.000 2.257 91 V HA -0.346 3.774 4.120 -0.000 0.000 0.257 91 V C 2.372 178.538 176.094 0.120 0.000 1.077 91 V CA 2.604 64.960 62.300 0.092 0.000 1.063 91 V CB -0.428 31.478 31.823 0.138 0.000 0.664 91 V HN 0.469 nan 8.190 nan 0.000 0.450 92 E N -0.183 120.079 120.200 0.103 0.000 2.065 92 E HA -0.248 4.102 4.350 -0.000 0.000 0.201 92 E C 2.264 178.915 176.600 0.085 0.000 1.016 92 E CA 1.769 58.221 56.400 0.086 0.000 0.818 92 E CB -0.683 29.058 29.700 0.069 0.000 0.749 92 E HN 0.602 nan 8.360 nan 0.000 0.453 93 G N 0.084 108.936 108.800 0.087 0.000 2.586 93 G HA2 -0.378 3.582 3.960 -0.000 0.000 0.218 93 G HA3 -0.378 3.582 3.960 -0.000 0.000 0.218 93 G C 1.400 176.355 174.900 0.091 0.000 1.216 93 G CA 1.248 46.395 45.100 0.078 0.000 0.786 93 G HN 0.517 nan 8.290 nan 0.000 0.583 94 Y N 0.546 120.839 120.300 -0.010 0.000 2.181 94 Y HA -0.247 4.303 4.550 -0.000 0.000 0.284 94 Y C 2.855 178.734 175.900 -0.036 0.000 1.179 94 Y CA 2.280 60.361 58.100 -0.033 0.000 1.179 94 Y CB 0.017 38.439 38.460 -0.064 0.000 0.973 94 Y HN 0.120 nan 8.280 nan 0.000 0.519 95 M N -0.457 119.233 119.600 0.150 0.000 2.236 95 M HA -0.091 4.389 4.480 -0.000 0.000 0.266 95 M C 2.283 178.581 176.300 -0.004 0.000 1.070 95 M CA 1.482 56.820 55.300 0.063 0.000 1.137 95 M CB -1.190 31.461 32.600 0.084 0.000 1.378 95 M HN 0.276 nan 8.290 nan 0.000 0.426 96 R N 0.623 121.130 120.500 0.011 0.000 2.096 96 R HA -0.175 4.165 4.340 -0.000 0.000 0.240 96 R C 2.036 178.319 176.300 -0.029 0.000 1.139 96 R CA 1.555 57.657 56.100 0.003 0.000 0.952 96 R CB 0.073 30.383 30.300 0.017 0.000 0.854 96 R HN 0.219 nan 8.270 nan 0.000 0.436 97 E N 0.639 120.797 120.200 -0.070 0.000 2.047 97 E HA -0.187 4.163 4.350 -0.000 0.000 0.191 97 E C 1.956 178.460 176.600 -0.160 0.000 0.987 97 E CA 0.808 57.139 56.400 -0.115 0.000 0.799 97 E CB -0.495 29.110 29.700 -0.157 0.000 0.752 97 E HN 0.222 nan 8.360 nan 0.000 0.449 98 L N 0.827 121.898 121.223 -0.253 0.000 2.021 98 L HA -0.194 4.146 4.340 -0.000 0.000 0.215 98 L C 2.312 179.118 176.870 -0.106 0.000 1.074 98 L CA 1.549 56.243 54.840 -0.242 0.000 0.760 98 L CB -0.809 41.081 42.059 -0.282 0.000 0.889 98 L HN -0.053 nan 8.230 nan 0.000 0.433 99 V N -0.446 119.433 119.914 -0.058 0.000 2.323 99 V HA -0.199 3.921 4.120 -0.000 0.000 0.244 99 V C 2.727 178.831 176.094 0.016 0.000 1.041 99 V CA 1.747 64.043 62.300 -0.006 0.000 1.025 99 V CB -0.674 31.158 31.823 0.014 0.000 0.656 99 V HN 0.480 nan 8.190 nan 0.000 0.451 100 R N 0.596 121.100 120.500 0.008 0.000 2.113 100 R HA -0.241 4.099 4.340 -0.000 0.000 0.244 100 R C 2.268 178.558 176.300 -0.016 0.000 1.142 100 R CA 2.021 58.128 56.100 0.011 0.000 0.953 100 R CB -0.223 30.072 30.300 -0.008 0.000 0.860 100 R HN 0.457 nan 8.270 nan 0.000 0.438 101 K N -0.992 119.383 120.400 -0.043 0.000 2.442 101 K HA -0.037 4.283 4.320 -0.000 0.000 0.198 101 K C 1.698 178.279 176.600 -0.032 0.000 1.042 101 K CA 1.459 57.717 56.287 -0.048 0.000 0.958 101 K CB 0.235 32.691 32.500 -0.073 0.000 0.766 101 K HN 0.277 nan 8.250 nan 0.000 0.474 102 T N 0.721 115.266 114.554 -0.015 0.000 3.004 102 T HA 0.063 4.413 4.350 -0.000 0.000 0.243 102 T C 1.744 176.458 174.700 0.024 0.000 1.020 102 T CA 0.670 62.769 62.100 -0.001 0.000 1.145 102 T CB 0.110 68.977 68.868 -0.001 0.000 0.876 102 T HN 0.289 nan 8.240 nan 0.000 0.449 103 I N -1.739 118.868 120.570 0.063 0.000 4.082 103 I HA 0.612 4.782 4.170 -0.000 0.000 0.337 103 I C 1.413 177.596 176.117 0.109 0.000 1.352 103 I CA -0.019 61.357 61.300 0.126 0.000 1.097 103 I CB 0.167 38.293 38.000 0.210 0.000 1.048 103 I HN 0.355 nan 8.210 nan 0.000 0.393 104 G N 1.576 110.386 108.800 0.017 0.000 2.141 104 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.242 104 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.242 104 G C -0.192 174.563 174.900 -0.242 0.000 0.982 104 G CA -0.242 44.787 45.100 -0.119 0.000 0.662 104 G HN 0.359 nan 8.290 nan 0.000 0.527 105 F N 0.725 120.663 119.950 -0.020 0.000 2.404 105 F HA 0.508 5.035 4.527 -0.000 0.000 0.339 105 F C 0.542 176.331 175.800 -0.018 0.000 1.105 105 F CA -0.733 57.258 58.000 -0.016 0.000 1.087 105 F CB 1.574 40.566 39.000 -0.014 0.000 1.143 105 F HN -0.059 nan 8.300 nan 0.000 0.491 106 D N 4.911 125.397 120.400 0.143 0.000 2.741 106 D HA 0.072 4.711 4.640 -0.000 0.000 0.233 106 D C 0.207 176.610 176.300 0.170 0.000 1.160 106 D CA -0.087 53.979 54.000 0.110 0.000 1.003 106 D CB -0.182 40.650 40.800 0.053 0.000 1.064 106 D HN 0.373 nan 8.370 nan 0.000 0.503 107 I N 1.767 122.451 120.570 0.191 0.000 2.906 107 I HA -0.142 4.028 4.170 -0.000 0.000 0.301 107 I C 0.472 176.623 176.117 0.057 0.000 1.221 107 I CA 0.420 61.778 61.300 0.097 0.000 1.435 107 I CB 0.447 38.474 38.000 0.044 0.000 1.345 107 I HN -0.057 nan 8.210 nan 0.000 0.558 108 K N 8.494 128.917 120.400 0.037 0.000 3.006 108 K HA 0.239 4.559 4.320 -0.000 0.000 0.262 108 K C -0.056 176.556 176.600 0.020 0.000 1.289 108 K CA -0.132 56.175 56.287 0.033 0.000 1.245 108 K CB -0.469 32.048 32.500 0.029 0.000 1.614 108 K HN 0.584 nan 8.250 nan 0.000 0.322 109 L N 0.000 121.236 121.223 0.022 0.000 2.949 109 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 109 L CA 0.000 54.851 54.840 0.018 0.000 0.813 109 L CB 0.000 42.072 42.059 0.022 0.000 0.961 109 L HN 0.000 nan 8.230 nan 0.000 0.502