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 2avu_1_B DATA FIRST_RESID 3 DATA SEQUENCE TSELLKHIYD INLSYLLLAQ RLIVQDKASA MFRLGINEEM ATTLAALTLP DATA SEQUENCE QMVKLAETNQ LVCHFRFDSH QTITQLTQDS RVDDLQQIHT GIMLSTRLLN DATA SEQUENCE DVNQ 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 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.701 174.700 0.002 0.000 1.109 3 T CA 0.000 62.095 62.100 -0.009 0.000 1.349 3 T CB 0.000 68.855 68.868 -0.021 0.000 0.612 4 S N 0.922 116.626 115.700 0.006 0.000 2.641 4 S HA -0.025 4.443 4.470 -0.003 0.000 0.239 4 S C 1.697 176.322 174.600 0.042 0.000 0.972 4 S CA 0.458 58.667 58.200 0.016 0.000 0.954 4 S CB -0.103 63.101 63.200 0.005 0.000 0.767 4 S HN 0.585 nan 8.310 nan 0.000 0.539 5 E N 0.995 121.216 120.200 0.035 0.000 2.134 5 E HA 0.176 4.524 4.350 -0.003 0.000 0.194 5 E C 1.908 178.538 176.600 0.050 0.000 0.937 5 E CA 0.184 56.621 56.400 0.063 0.000 0.874 5 E CB -0.418 29.278 29.700 -0.007 0.000 0.853 5 E HN 0.384 nan 8.360 nan 0.000 0.471 6 L N 1.319 122.492 121.223 -0.083 0.000 2.083 6 L HA -0.150 4.188 4.340 -0.003 0.000 0.209 6 L C 2.363 179.271 176.870 0.063 0.000 1.083 6 L CA 0.670 55.434 54.840 -0.126 0.000 0.752 6 L CB -0.110 41.894 42.059 -0.092 0.000 0.899 6 L HN 0.171 nan 8.230 nan 0.000 0.433 7 L N 0.232 121.501 121.223 0.077 0.000 1.989 7 L HA -0.266 4.072 4.340 -0.003 0.000 0.211 7 L C 2.576 179.545 176.870 0.164 0.000 1.071 7 L CA 1.864 56.764 54.840 0.099 0.000 0.749 7 L CB -1.016 41.076 42.059 0.056 0.000 0.890 7 L HN 0.295 nan 8.230 nan 0.000 0.431 8 K N -0.873 119.635 120.400 0.179 0.000 2.211 8 K HA -0.204 4.114 4.320 -0.003 0.000 0.204 8 K C 1.945 178.672 176.600 0.210 0.000 1.047 8 K CA 1.301 57.688 56.287 0.168 0.000 0.935 8 K CB -0.066 32.501 32.500 0.112 0.000 0.728 8 K HN 0.389 nan 8.250 nan 0.000 0.452 9 H N -0.404 118.716 119.070 0.084 0.000 2.343 9 H HA 0.105 4.659 4.556 -0.002 0.000 0.303 9 H C 1.754 177.131 175.328 0.081 0.000 1.068 9 H CA 1.667 57.760 56.048 0.075 0.000 1.359 9 H CB -0.095 29.695 29.762 0.047 0.000 1.402 9 H HN 0.093 nan 8.280 nan 0.000 0.515 10 I N -0.101 120.597 120.570 0.215 0.000 2.264 10 I HA -0.328 3.840 4.170 -0.003 0.000 0.248 10 I C 2.116 178.311 176.117 0.129 0.000 1.111 10 I CA 1.505 62.885 61.300 0.133 0.000 1.382 10 I CB -0.381 37.680 38.000 0.102 0.000 1.060 10 I HN 0.244 nan 8.210 nan 0.000 0.418 11 Y N 2.410 122.736 120.300 0.043 0.000 2.070 11 Y HA -0.304 4.244 4.550 -0.003 0.000 0.279 11 Y C 2.259 178.172 175.900 0.021 0.000 1.134 11 Y CA 1.889 60.004 58.100 0.025 0.000 1.113 11 Y CB -0.446 38.027 38.460 0.021 0.000 0.981 11 Y HN 0.141 nan 8.280 nan 0.000 0.487 12 D N 0.348 120.838 120.400 0.150 0.000 2.203 12 D HA -0.234 4.404 4.640 -0.003 0.000 0.199 12 D C 2.058 178.331 176.300 -0.045 0.000 0.997 12 D CA 1.823 55.836 54.000 0.022 0.000 0.863 12 D CB -0.460 40.367 40.800 0.045 0.000 0.928 12 D HN 0.488 nan 8.370 nan 0.000 0.458 13 I N 0.752 121.318 120.570 -0.007 0.000 2.277 13 I HA -0.155 4.014 4.170 -0.003 0.000 0.243 13 I C 1.616 177.731 176.117 -0.004 0.000 1.094 13 I CA 1.227 62.534 61.300 0.012 0.000 1.393 13 I CB -0.198 37.827 38.000 0.042 0.000 1.078 13 I HN -0.059 nan 8.210 nan 0.000 0.417 14 N N 0.046 118.710 118.700 -0.060 0.000 2.058 14 N HA -0.223 4.515 4.740 -0.003 0.000 0.191 14 N C 1.816 177.274 175.510 -0.087 0.000 1.037 14 N CA 1.487 54.488 53.050 -0.081 0.000 0.848 14 N CB -0.316 38.103 38.487 -0.114 0.000 1.021 14 N HN 0.266 nan 8.380 nan 0.000 0.422 15 L N 1.108 122.179 121.223 -0.253 0.000 2.012 15 L HA -0.136 4.202 4.340 -0.003 0.000 0.210 15 L C 2.334 179.143 176.870 -0.102 0.000 1.073 15 L CA 1.636 56.322 54.840 -0.258 0.000 0.748 15 L CB -1.071 40.692 42.059 -0.493 0.000 0.891 15 L HN 0.015 nan 8.230 nan 0.000 0.431 16 S N -1.788 113.865 115.700 -0.078 0.000 2.368 16 S HA -0.319 4.150 4.470 -0.003 0.000 0.226 16 S C 1.969 176.577 174.600 0.013 0.000 1.044 16 S CA 1.813 59.999 58.200 -0.023 0.000 1.062 16 S CB -0.682 62.516 63.200 -0.004 0.000 0.931 16 S HN 0.668 nan 8.310 nan 0.000 0.440 17 Y N 1.967 122.227 120.300 -0.066 0.000 2.070 17 Y HA -0.148 4.400 4.550 -0.003 0.000 0.280 17 Y C 1.996 177.864 175.900 -0.054 0.000 1.148 17 Y CA 1.887 59.956 58.100 -0.052 0.000 1.125 17 Y CB -0.716 37.713 38.460 -0.051 0.000 0.975 17 Y HN 0.224 nan 8.280 nan 0.000 0.492 18 L N -0.212 121.151 121.223 0.234 0.000 2.021 18 L HA -0.313 4.025 4.340 -0.003 0.000 0.215 18 L C 2.541 179.387 176.870 -0.041 0.000 1.074 18 L CA 1.790 56.696 54.840 0.109 0.000 0.760 18 L CB -0.873 41.236 42.059 0.083 0.000 0.889 18 L HN 0.348 nan 8.230 nan 0.000 0.433 19 L N -0.913 120.281 121.223 -0.048 0.000 2.083 19 L HA -0.222 4.116 4.340 -0.003 0.000 0.209 19 L C 2.534 179.350 176.870 -0.090 0.000 1.083 19 L CA 0.686 55.490 54.840 -0.059 0.000 0.752 19 L CB -0.475 41.556 42.059 -0.047 0.000 0.899 19 L HN 0.279 nan 8.230 nan 0.000 0.433 20 L N 0.243 121.384 121.223 -0.138 0.000 2.072 20 L HA -0.021 4.317 4.340 -0.003 0.000 0.205 20 L C 2.660 179.414 176.870 -0.194 0.000 1.079 20 L CA 1.861 56.607 54.840 -0.157 0.000 0.752 20 L CB -0.761 41.190 42.059 -0.180 0.000 0.906 20 L HN 0.097 nan 8.230 nan 0.000 0.436 21 A N -0.728 121.910 122.820 -0.305 0.000 1.917 21 A HA -0.332 3.987 4.320 -0.003 0.000 0.219 21 A C 2.293 179.798 177.584 -0.131 0.000 1.182 21 A CA 2.099 53.973 52.037 -0.271 0.000 0.633 21 A CB -0.783 18.016 19.000 -0.335 0.000 0.819 21 A HN 0.645 nan 8.150 nan 0.000 0.448 22 Q N -0.606 119.135 119.800 -0.098 0.000 2.002 22 Q HA -0.191 4.147 4.340 -0.003 0.000 0.204 22 Q C 2.333 178.302 176.000 -0.052 0.000 0.988 22 Q CA 2.050 57.819 55.803 -0.056 0.000 0.843 22 Q CB -0.179 28.534 28.738 -0.042 0.000 0.908 22 Q HN 0.646 nan 8.270 nan 0.000 0.420 23 R N -0.354 120.112 120.500 -0.057 0.000 2.115 23 R HA -0.206 4.132 4.340 -0.003 0.000 0.239 23 R C 2.409 178.684 176.300 -0.043 0.000 1.133 23 R CA 1.992 58.064 56.100 -0.046 0.000 0.935 23 R CB -0.629 29.642 30.300 -0.049 0.000 0.853 23 R HN 0.313 nan 8.270 nan 0.000 0.433 24 L N 0.228 121.416 121.223 -0.057 0.000 2.012 24 L HA -0.227 4.111 4.340 -0.003 0.000 0.210 24 L C 2.450 179.301 176.870 -0.032 0.000 1.073 24 L CA 1.388 56.201 54.840 -0.045 0.000 0.748 24 L CB -0.406 41.616 42.059 -0.062 0.000 0.891 24 L HN 0.262 nan 8.230 nan 0.000 0.431 25 I N -1.077 119.470 120.570 -0.039 0.000 2.226 25 I HA -0.270 3.898 4.170 -0.003 0.000 0.245 25 I C 2.459 178.566 176.117 -0.017 0.000 1.100 25 I CA 0.996 62.282 61.300 -0.024 0.000 1.374 25 I CB -0.277 37.707 38.000 -0.026 0.000 1.057 25 I HN 0.037 nan 8.210 nan 0.000 0.413 26 V N 0.544 120.446 119.914 -0.020 0.000 2.295 26 V HA -0.334 3.784 4.120 -0.003 0.000 0.246 26 V C 2.491 178.578 176.094 -0.012 0.000 1.049 26 V CA 2.159 64.451 62.300 -0.015 0.000 1.024 26 V CB -0.702 31.112 31.823 -0.016 0.000 0.648 26 V HN 0.537 nan 8.190 nan 0.000 0.447 27 Q N -0.569 119.222 119.800 -0.014 0.000 2.226 27 Q HA -0.164 4.175 4.340 -0.003 0.000 0.204 27 Q C 0.074 176.069 176.000 -0.008 0.000 0.975 27 Q CA 1.583 57.379 55.803 -0.011 0.000 0.866 27 Q CB 0.335 29.066 28.738 -0.012 0.000 0.915 27 Q HN 0.677 nan 8.270 nan 0.000 0.440 28 D N -1.117 119.278 120.400 -0.007 0.000 2.198 28 D HA 0.041 4.680 4.640 -0.003 0.000 0.147 28 D C -0.426 175.876 176.300 0.002 0.000 1.149 28 D CA -0.145 53.853 54.000 -0.003 0.000 1.107 28 D CB 0.216 41.014 40.800 -0.003 0.000 2.198 28 D HN 0.003 nan 8.370 nan 0.000 0.584 29 K N 1.832 122.233 120.400 0.002 0.000 2.009 29 K HA -0.135 4.183 4.320 -0.003 0.000 0.210 29 K C 1.949 178.560 176.600 0.018 0.000 1.049 29 K CA 1.765 58.056 56.287 0.007 0.000 0.929 29 K CB -0.038 32.464 32.500 0.004 0.000 0.714 29 K HN 0.429 nan 8.250 nan 0.000 0.440 30 A N 0.596 123.426 122.820 0.016 0.000 1.884 30 A HA -0.242 4.076 4.320 -0.003 0.000 0.219 30 A C 2.228 179.843 177.584 0.053 0.000 1.197 30 A CA 2.523 54.575 52.037 0.024 0.000 0.637 30 A CB -0.916 18.086 19.000 0.003 0.000 0.827 30 A HN 0.365 nan 8.150 nan 0.000 0.450 31 S N -0.559 115.166 115.700 0.041 0.000 2.383 31 S HA 0.058 4.526 4.470 -0.003 0.000 0.227 31 S C 2.280 176.950 174.600 0.116 0.000 1.026 31 S CA 1.022 59.270 58.200 0.080 0.000 0.981 31 S CB -0.458 62.764 63.200 0.036 0.000 0.818 31 S HN 0.832 nan 8.310 nan 0.000 0.472 32 A N 1.321 124.174 122.820 0.055 0.000 1.972 32 A HA -0.070 4.248 4.320 -0.003 0.000 0.219 32 A C 2.097 179.699 177.584 0.030 0.000 1.169 32 A CA 1.343 53.396 52.037 0.026 0.000 0.635 32 A CB -0.560 18.438 19.000 -0.004 0.000 0.810 32 A HN 0.470 nan 8.150 nan 0.000 0.446 33 M N -2.306 117.327 119.600 0.055 0.000 2.123 33 M HA -0.014 4.464 4.480 -0.003 0.000 0.263 33 M C 2.119 178.455 176.300 0.061 0.000 1.069 33 M CA 1.695 57.024 55.300 0.048 0.000 1.133 33 M CB -0.379 32.254 32.600 0.055 0.000 1.356 33 M HN 0.571 nan 8.290 nan 0.000 0.415 34 F N 1.239 121.174 119.950 -0.026 0.000 2.095 34 F HA -0.237 4.289 4.527 -0.003 0.000 0.298 34 F C 2.451 178.231 175.800 -0.033 0.000 1.104 34 F CA 1.739 59.723 58.000 -0.027 0.000 1.232 34 F CB -0.130 38.857 39.000 -0.022 0.000 0.987 34 F HN -0.052 nan 8.300 nan 0.000 0.475 35 R N 0.250 120.734 120.500 -0.027 0.000 2.075 35 R HA -0.079 4.260 4.340 -0.003 0.000 0.232 35 R C 2.169 178.373 176.300 -0.160 0.000 1.126 35 R CA 1.654 57.676 56.100 -0.129 0.000 0.963 35 R CB -0.634 29.676 30.300 0.016 0.000 0.858 35 R HN 0.384 nan 8.270 nan 0.000 0.435 36 L N -0.303 120.859 121.223 -0.102 0.000 2.418 36 L HA 0.147 4.485 4.340 -0.003 0.000 0.218 36 L C 0.938 177.762 176.870 -0.077 0.000 1.125 36 L CA 0.410 55.203 54.840 -0.078 0.000 0.835 36 L CB -0.099 41.924 42.059 -0.059 0.000 0.953 36 L HN 0.419 nan 8.230 nan 0.000 0.454 37 G N 1.974 110.699 108.800 -0.125 0.000 2.298 37 G HA2 -0.266 3.692 3.960 -0.003 0.000 0.287 37 G HA3 -0.266 3.692 3.960 -0.003 0.000 0.287 37 G C 0.017 174.880 174.900 -0.061 0.000 1.075 37 G CA 0.670 45.692 45.100 -0.129 0.000 0.960 37 G HN 0.481 nan 8.290 nan 0.000 0.502 38 I N -3.235 117.317 120.570 -0.029 0.000 3.145 38 I HA 0.835 5.003 4.170 -0.003 0.000 0.313 38 I C -0.137 175.981 176.117 0.001 0.000 1.122 38 I CA -1.555 59.741 61.300 -0.006 0.000 0.987 38 I CB 2.021 40.029 38.000 0.014 0.000 1.236 38 I HN 0.145 nan 8.210 nan 0.000 0.453 39 N N 0.336 119.039 118.700 0.005 0.000 2.502 39 N HA 0.214 4.952 4.740 -0.003 0.000 0.280 39 N C 0.415 175.932 175.510 0.010 0.000 1.223 39 N CA -0.610 52.445 53.050 0.008 0.000 0.966 39 N CB 0.894 39.384 38.487 0.006 0.000 1.203 39 N HN 0.856 nan 8.380 nan 0.000 0.565 40 E N -0.212 119.994 120.200 0.011 0.000 2.070 40 E HA -0.317 4.032 4.350 -0.003 0.000 0.197 40 E C 0.741 177.346 176.600 0.007 0.000 1.004 40 E CA 1.606 58.011 56.400 0.009 0.000 0.805 40 E CB -0.020 29.684 29.700 0.008 0.000 0.744 40 E HN 0.662 nan 8.360 nan 0.000 0.451 41 E N 0.144 120.348 120.200 0.007 0.000 2.097 41 E HA -0.234 4.114 4.350 -0.003 0.000 0.196 41 E C 1.821 178.425 176.600 0.007 0.000 1.000 41 E CA 1.769 58.173 56.400 0.006 0.000 0.804 41 E CB -0.243 29.460 29.700 0.005 0.000 0.740 41 E HN 0.282 nan 8.360 nan 0.000 0.454 42 M N 0.259 119.864 119.600 0.009 0.000 2.132 42 M HA 0.023 4.501 4.480 -0.003 0.000 0.263 42 M C 2.008 178.317 176.300 0.015 0.000 1.065 42 M CA 1.755 57.063 55.300 0.013 0.000 1.122 42 M CB -0.439 32.170 32.600 0.015 0.000 1.365 42 M HN 0.091 nan 8.290 nan 0.000 0.411 43 A N -0.987 121.840 122.820 0.012 0.000 1.908 43 A HA -0.185 4.133 4.320 -0.003 0.000 0.218 43 A C 2.211 179.798 177.584 0.005 0.000 1.181 43 A CA 2.427 54.468 52.037 0.007 0.000 0.627 43 A CB -1.484 17.520 19.000 0.006 0.000 0.818 43 A HN 0.578 nan 8.150 nan 0.000 0.445 44 T N -0.231 114.327 114.554 0.006 0.000 2.674 44 T HA -0.132 4.216 4.350 -0.003 0.000 0.265 44 T C 2.071 176.775 174.700 0.005 0.000 1.039 44 T CA 2.021 64.124 62.100 0.004 0.000 1.150 44 T CB -0.660 68.211 68.868 0.004 0.000 0.864 44 T HN 0.591 nan 8.240 nan 0.000 0.427 45 T N 2.682 117.241 114.554 0.008 0.000 2.607 45 T HA -0.086 4.262 4.350 -0.003 0.000 0.267 45 T C 2.015 176.722 174.700 0.011 0.000 1.049 45 T CA 1.268 63.374 62.100 0.009 0.000 1.162 45 T CB -0.698 68.176 68.868 0.011 0.000 0.863 45 T HN 0.211 nan 8.240 nan 0.000 0.424 46 L N 0.875 122.108 121.223 0.017 0.000 2.012 46 L HA -0.121 4.217 4.340 -0.003 0.000 0.210 46 L C 3.011 179.885 176.870 0.005 0.000 1.073 46 L CA 1.315 56.167 54.840 0.020 0.000 0.748 46 L CB -0.736 41.343 42.059 0.033 0.000 0.891 46 L HN 0.263 nan 8.230 nan 0.000 0.431 47 A N -0.441 122.378 122.820 -0.001 0.000 2.139 47 A HA -0.164 4.154 4.320 -0.003 0.000 0.221 47 A C 2.310 179.891 177.584 -0.004 0.000 1.159 47 A CA 1.893 53.926 52.037 -0.007 0.000 0.662 47 A CB -0.529 18.467 19.000 -0.006 0.000 0.796 47 A HN 0.488 nan 8.150 nan 0.000 0.463 48 A N -0.705 122.115 122.820 0.000 0.000 1.909 48 A HA 0.443 4.761 4.320 -0.003 0.000 0.210 48 A C 0.945 178.531 177.584 0.002 0.000 1.273 48 A CA -0.076 51.962 52.037 0.001 0.000 0.654 48 A CB -0.536 18.466 19.000 0.003 0.000 0.945 48 A HN 0.396 nan 8.150 nan 0.000 0.471 49 L N 1.663 122.889 121.223 0.005 0.000 3.127 49 L HA -0.129 4.209 4.340 -0.003 0.000 0.373 49 L C 0.816 177.689 176.870 0.005 0.000 1.223 49 L CA 0.749 55.593 54.840 0.007 0.000 0.806 49 L CB -0.278 41.787 42.059 0.010 0.000 1.070 49 L HN 0.636 nan 8.230 nan 0.000 0.630 50 T N 0.846 115.404 114.554 0.007 0.000 2.867 50 T HA 0.297 4.645 4.350 -0.003 0.000 0.282 50 T C 0.839 175.544 174.700 0.009 0.000 1.000 50 T CA -0.966 61.139 62.100 0.007 0.000 1.042 50 T CB 1.719 70.592 68.868 0.008 0.000 0.973 50 T HN 0.486 nan 8.240 nan 0.000 0.465 51 L N 3.291 124.519 121.223 0.009 0.000 2.030 51 L HA -0.001 4.337 4.340 -0.003 0.000 0.222 51 L C -1.002 175.881 176.870 0.022 0.000 1.082 51 L CA 2.249 57.096 54.840 0.013 0.000 0.785 51 L CB -1.848 40.220 42.059 0.015 0.000 0.895 51 L HN 0.566 nan 8.230 nan 0.000 0.439 52 P HA -0.189 nan 4.420 nan 0.000 0.216 52 P C 1.572 178.891 177.300 0.031 0.000 1.150 52 P CA 1.686 64.805 63.100 0.031 0.000 0.837 52 P CB -0.054 31.660 31.700 0.024 0.000 0.786 53 Q N -1.524 118.289 119.800 0.022 0.000 2.083 53 Q HA -0.074 4.264 4.340 -0.003 0.000 0.198 53 Q C 2.232 178.243 176.000 0.018 0.000 0.969 53 Q CA 1.239 57.053 55.803 0.019 0.000 0.838 53 Q CB -0.500 28.246 28.738 0.013 0.000 0.900 53 Q HN 0.250 nan 8.270 nan 0.000 0.436 54 M N 0.249 119.856 119.600 0.012 0.000 2.088 54 M HA -0.218 4.261 4.480 -0.003 0.000 0.256 54 M C 2.297 178.593 176.300 -0.007 0.000 1.071 54 M CA 1.455 56.753 55.300 -0.003 0.000 1.097 54 M CB -0.817 31.776 32.600 -0.012 0.000 1.315 54 M HN 0.122 nan 8.290 nan 0.000 0.406 55 V N 0.443 120.372 119.914 0.025 0.000 2.469 55 V HA -0.257 3.861 4.120 -0.003 0.000 0.251 55 V C 2.163 178.336 176.094 0.131 0.000 1.064 55 V CA 1.774 64.135 62.300 0.101 0.000 1.066 55 V CB -0.850 31.065 31.823 0.154 0.000 0.667 55 V HN 0.486 nan 8.190 nan 0.000 0.461 56 K N -0.365 120.080 120.400 0.075 0.000 2.296 56 K HA 0.095 4.413 4.320 -0.003 0.000 0.200 56 K C 1.960 178.589 176.600 0.048 0.000 1.048 56 K CA 0.769 57.095 56.287 0.064 0.000 0.966 56 K CB -0.062 32.462 32.500 0.041 0.000 0.754 56 K HN 0.377 nan 8.250 nan 0.000 0.466 57 L N 0.151 121.390 121.223 0.027 0.000 2.209 57 L HA 0.011 4.349 4.340 -0.003 0.000 0.207 57 L C 2.474 179.346 176.870 0.002 0.000 1.094 57 L CA 0.576 55.419 54.840 0.005 0.000 0.790 57 L CB -0.348 41.704 42.059 -0.012 0.000 0.932 57 L HN 0.112 nan 8.230 nan 0.000 0.447 58 A N 0.131 122.950 122.820 -0.002 0.000 1.902 58 A HA -0.187 4.131 4.320 -0.003 0.000 0.217 58 A C 2.021 179.685 177.584 0.135 0.000 1.181 58 A CA 1.367 53.379 52.037 -0.041 0.000 0.623 58 A CB -0.391 18.437 19.000 -0.287 0.000 0.818 58 A HN 0.423 nan 8.150 nan 0.000 0.443 59 E N -0.507 119.835 120.200 0.237 0.000 2.516 59 E HA -0.072 4.276 4.350 -0.003 0.000 0.199 59 E C 1.560 178.227 176.600 0.111 0.000 1.069 59 E CA 0.526 57.064 56.400 0.229 0.000 0.876 59 E CB -0.373 29.425 29.700 0.163 0.000 0.843 59 E HN 0.613 nan 8.360 nan 0.000 0.530 60 T N 1.606 116.204 114.554 0.074 0.000 2.684 60 T HA -0.337 4.012 4.350 -0.003 0.000 0.267 60 T C 1.218 175.940 174.700 0.037 0.000 1.032 60 T CA 2.197 64.319 62.100 0.037 0.000 1.155 60 T CB -0.291 68.581 68.868 0.007 0.000 0.857 60 T HN 0.474 nan 8.240 nan 0.000 0.457 61 N N -1.231 117.500 118.700 0.051 0.000 2.925 61 N HA -0.146 4.592 4.740 -0.003 0.000 0.244 61 N C 0.204 175.732 175.510 0.030 0.000 1.000 61 N CA 1.494 54.571 53.050 0.046 0.000 0.895 61 N CB -1.312 37.197 38.487 0.037 0.000 1.119 61 N HN 0.509 nan 8.380 nan 0.000 0.569 62 Q N 0.331 120.142 119.800 0.019 0.000 2.103 62 Q HA 0.398 4.737 4.340 -0.003 0.000 0.219 62 Q C -0.156 175.842 176.000 -0.002 0.000 0.784 62 Q CA -0.081 55.729 55.803 0.013 0.000 1.014 62 Q CB 0.762 29.508 28.738 0.012 0.000 1.183 62 Q HN 0.491 nan 8.270 nan 0.000 0.469 63 L N 1.317 122.530 121.223 -0.017 0.000 2.629 63 L HA -0.161 4.177 4.340 -0.003 0.000 0.595 63 L C 0.485 177.276 176.870 -0.131 0.000 1.000 63 L CA -0.099 54.710 54.840 -0.052 0.000 1.304 63 L CB -0.593 41.453 42.059 -0.020 0.000 1.841 63 L HN 0.130 nan 8.230 nan 0.000 0.901 64 V N -0.376 119.432 119.914 -0.176 0.000 3.413 64 V HA 0.260 4.378 4.120 -0.003 0.000 0.344 64 V C 0.599 176.458 176.094 -0.391 0.000 1.225 64 V CA 0.066 62.211 62.300 -0.258 0.000 1.324 64 V CB 0.110 31.799 31.823 -0.222 0.000 1.161 64 V HN 0.618 nan 8.190 nan 0.000 0.432 65 C N 0.732 119.810 119.300 -0.370 0.000 2.811 65 C HA 0.641 5.099 4.460 -0.003 0.000 0.352 65 C C -0.576 174.298 174.990 -0.194 0.000 1.098 65 C CA -0.499 58.308 59.018 -0.351 0.000 1.295 65 C CB 1.529 29.079 27.740 -0.316 0.000 1.758 65 C HN 0.663 nan 8.230 nan 0.000 0.488 66 H N 0.810 119.860 119.070 -0.033 0.000 2.573 66 H HA 0.455 5.009 4.556 -0.004 0.000 0.351 66 H C -0.422 174.966 175.328 0.101 0.000 1.163 66 H CA -0.803 55.269 56.048 0.040 0.000 1.205 66 H CB 1.064 30.837 29.762 0.019 0.000 1.605 66 H HN 0.588 nan 8.280 nan 0.000 0.525 67 F N 2.418 122.445 119.950 0.128 0.000 2.533 67 F HA 0.045 4.571 4.527 -0.002 0.000 0.378 67 F C 1.551 177.368 175.800 0.028 0.000 1.070 67 F CA 0.025 58.074 58.000 0.083 0.000 1.172 67 F CB 0.293 39.357 39.000 0.107 0.000 1.085 67 F HN 0.477 nan 8.300 nan 0.000 0.552 68 R N 3.639 123.843 120.500 -0.493 0.000 2.237 68 R HA -0.073 4.265 4.340 -0.003 0.000 0.219 68 R C -0.208 175.695 176.300 -0.661 0.000 1.080 68 R CA 0.614 56.389 56.100 -0.542 0.000 0.995 68 R CB -0.131 29.792 30.300 -0.628 0.000 0.875 68 R HN 0.302 nan 8.270 nan 0.000 0.462 69 F N 0.557 120.086 119.950 -0.702 0.000 2.404 69 F HA 0.099 4.624 4.527 -0.004 0.000 0.339 69 F C 0.864 176.640 175.800 -0.040 0.000 1.105 69 F CA -0.990 56.794 58.000 -0.360 0.000 1.087 69 F CB 1.390 40.169 39.000 -0.369 0.000 1.143 69 F HN -0.001 nan 8.300 nan 0.000 0.491 70 D N -1.445 119.067 120.400 0.186 0.000 2.479 70 D HA 0.069 4.707 4.640 -0.003 0.000 0.221 70 D C 0.423 176.808 176.300 0.142 0.000 1.104 70 D CA 0.043 54.138 54.000 0.158 0.000 0.849 70 D CB 0.215 41.059 40.800 0.073 0.000 1.072 70 D HN 0.229 nan 8.370 nan 0.000 0.502 71 S N -0.126 115.639 115.700 0.109 0.000 2.429 71 S HA 0.219 4.687 4.470 -0.003 0.000 0.302 71 S C 0.724 175.310 174.600 -0.024 0.000 1.115 71 S CA -0.639 57.564 58.200 0.005 0.000 1.095 71 S CB 0.308 63.474 63.200 -0.056 0.000 0.987 71 S HN 0.420 nan 8.310 nan 0.000 0.474 72 H N 3.741 122.842 119.070 0.052 0.000 2.521 72 H HA 0.022 4.576 4.556 -0.003 0.000 0.286 72 H C 1.444 176.767 175.328 -0.009 0.000 1.034 72 H CA 1.548 57.611 56.048 0.025 0.000 1.278 72 H CB -0.154 29.615 29.762 0.013 0.000 1.386 72 H HN 0.689 nan 8.280 nan 0.000 0.567 73 Q N 0.128 119.555 119.800 -0.622 0.000 2.230 73 Q HA -0.058 4.280 4.340 -0.003 0.000 0.202 73 Q C 1.732 177.635 176.000 -0.163 0.000 0.963 73 Q CA 1.561 57.160 55.803 -0.339 0.000 0.866 73 Q CB 0.155 28.678 28.738 -0.359 0.000 0.931 73 Q HN 0.540 nan 8.270 nan 0.000 0.452 74 T N 1.855 116.312 114.554 -0.162 0.000 2.770 74 T HA -0.077 4.271 4.350 -0.003 0.000 0.263 74 T C 1.960 176.514 174.700 -0.245 0.000 1.039 74 T CA 1.210 63.207 62.100 -0.172 0.000 1.142 74 T CB -0.211 68.584 68.868 -0.122 0.000 0.868 74 T HN 0.427 nan 8.240 nan 0.000 0.435 75 I N 0.187 120.610 120.570 -0.245 0.000 2.454 75 I HA -0.087 4.081 4.170 -0.003 0.000 0.254 75 I C 2.254 178.292 176.117 -0.131 0.000 1.156 75 I CA 1.059 62.204 61.300 -0.258 0.000 1.433 75 I CB -1.148 36.760 38.000 -0.154 0.000 1.082 75 I HN 0.080 nan 8.210 nan 0.000 0.432 76 T N 0.806 115.317 114.554 -0.071 0.000 2.732 76 T HA -0.189 4.160 4.350 -0.003 0.000 0.261 76 T C 1.823 176.498 174.700 -0.042 0.000 1.040 76 T CA 1.908 63.991 62.100 -0.028 0.000 1.145 76 T CB -0.251 68.628 68.868 0.019 0.000 0.866 76 T HN 0.407 nan 8.240 nan 0.000 0.427 77 Q N 0.868 120.632 119.800 -0.060 0.000 2.234 77 Q HA 0.009 4.347 4.340 -0.003 0.000 0.206 77 Q C 1.733 177.705 176.000 -0.047 0.000 0.980 77 Q CA 1.467 57.246 55.803 -0.039 0.000 0.869 77 Q CB -0.625 28.082 28.738 -0.052 0.000 0.912 77 Q HN 0.509 nan 8.270 nan 0.000 0.436 78 L N -0.571 120.581 121.223 -0.118 0.000 2.529 78 L HA 0.122 4.460 4.340 -0.003 0.000 0.223 78 L C 1.627 178.464 176.870 -0.055 0.000 1.113 78 L CA 1.086 55.858 54.840 -0.113 0.000 0.861 78 L CB 0.026 41.950 42.059 -0.225 0.000 1.012 78 L HN 0.397 nan 8.230 nan 0.000 0.461 79 T N -4.900 109.626 114.554 -0.047 0.000 2.955 79 T HA 0.026 4.374 4.350 -0.003 0.000 0.251 79 T C 0.960 175.656 174.700 -0.006 0.000 1.002 79 T CA -0.413 61.673 62.100 -0.024 0.000 0.970 79 T CB 0.107 68.956 68.868 -0.031 0.000 1.091 79 T HN 0.121 nan 8.240 nan 0.000 0.495 80 Q N 2.628 122.427 119.800 -0.002 0.000 2.443 80 Q HA 0.128 4.466 4.340 -0.003 0.000 0.232 80 Q C -0.939 175.068 176.000 0.011 0.000 1.026 80 Q CA -0.025 55.781 55.803 0.005 0.000 0.924 80 Q CB 0.265 29.007 28.738 0.007 0.000 1.256 80 Q HN 0.281 nan 8.270 nan 0.000 0.519 81 D N 1.078 121.485 120.400 0.011 0.000 2.390 81 D HA 0.021 4.659 4.640 -0.003 0.000 0.236 81 D C 0.498 176.808 176.300 0.016 0.000 1.189 81 D CA 0.997 55.004 54.000 0.013 0.000 0.887 81 D CB 0.625 41.431 40.800 0.010 0.000 1.198 81 D HN 0.726 nan 8.370 nan 0.000 0.444 82 S N -1.040 114.670 115.700 0.016 0.000 2.348 82 S HA 0.048 4.516 4.470 -0.003 0.000 0.276 82 S C 0.686 175.293 174.600 0.012 0.000 1.027 82 S CA -0.360 57.850 58.200 0.017 0.000 1.386 82 S CB 0.514 63.728 63.200 0.024 0.000 1.122 82 S HN 0.515 nan 8.310 nan 0.000 0.573 83 R N 0.307 120.814 120.500 0.012 0.000 3.776 83 R HA -0.117 4.221 4.340 -0.003 0.000 0.312 83 R C 0.066 176.371 176.300 0.008 0.000 1.181 83 R CA 1.001 57.107 56.100 0.009 0.000 0.836 83 R CB -2.474 27.830 30.300 0.007 0.000 1.324 83 R HN 1.112 nan 8.270 nan 0.000 0.501 84 V N -5.166 114.754 119.914 0.011 0.000 3.503 84 V HA 0.136 4.254 4.120 -0.003 0.000 0.426 84 V C 1.175 177.278 176.094 0.015 0.000 1.555 84 V CA -0.164 62.141 62.300 0.008 0.000 1.586 84 V CB 0.940 32.764 31.823 0.001 0.000 1.152 84 V HN -0.039 nan 8.190 nan 0.000 0.571 85 D N 2.239 122.651 120.400 0.020 0.000 2.170 85 D HA -0.260 4.378 4.640 -0.003 0.000 0.193 85 D C 1.453 177.771 176.300 0.030 0.000 1.004 85 D CA 2.347 56.363 54.000 0.027 0.000 0.860 85 D CB 0.054 40.868 40.800 0.023 0.000 0.931 85 D HN 0.648 nan 8.370 nan 0.000 0.448 86 D N 1.040 121.453 120.400 0.023 0.000 2.154 86 D HA -0.188 4.450 4.640 -0.003 0.000 0.190 86 D C 2.426 178.743 176.300 0.029 0.000 1.003 86 D CA 0.824 54.838 54.000 0.023 0.000 0.849 86 D CB -0.583 40.227 40.800 0.016 0.000 0.942 86 D HN 0.337 nan 8.370 nan 0.000 0.446 87 L N 0.207 121.443 121.223 0.021 0.000 2.109 87 L HA -0.126 4.212 4.340 -0.003 0.000 0.207 87 L C 2.765 179.667 176.870 0.053 0.000 1.086 87 L CA 0.707 55.557 54.840 0.017 0.000 0.760 87 L CB -0.536 41.513 42.059 -0.018 0.000 0.910 87 L HN 0.016 nan 8.230 nan 0.000 0.437 88 Q N 0.172 120.012 119.800 0.067 0.000 2.181 88 Q HA -0.249 4.089 4.340 -0.003 0.000 0.205 88 Q C 2.204 178.277 176.000 0.123 0.000 0.980 88 Q CA 1.525 57.399 55.803 0.118 0.000 0.862 88 Q CB 0.108 28.894 28.738 0.081 0.000 0.905 88 Q HN 0.540 nan 8.270 nan 0.000 0.429 89 Q N -0.090 119.762 119.800 0.086 0.000 2.016 89 Q HA -0.121 4.217 4.340 -0.003 0.000 0.200 89 Q C 2.083 178.145 176.000 0.103 0.000 0.978 89 Q CA 1.484 57.335 55.803 0.081 0.000 0.833 89 Q CB -0.054 28.720 28.738 0.061 0.000 0.895 89 Q HN 0.469 nan 8.270 nan 0.000 0.427 90 I N 0.343 120.972 120.570 0.098 0.000 2.423 90 I HA -0.281 3.888 4.170 -0.003 0.000 0.254 90 I C 2.286 178.501 176.117 0.164 0.000 1.151 90 I CA 0.873 62.236 61.300 0.105 0.000 1.421 90 I CB -0.347 37.694 38.000 0.069 0.000 1.079 90 I HN 0.281 nan 8.210 nan 0.000 0.431 91 H N 1.099 120.195 119.070 0.043 0.000 2.389 91 H HA -0.098 4.457 4.556 -0.003 0.000 0.299 91 H C 2.251 177.618 175.328 0.064 0.000 1.081 91 H CA 1.723 57.797 56.048 0.043 0.000 1.345 91 H CB -0.240 29.539 29.762 0.027 0.000 1.393 91 H HN 0.152 nan 8.280 nan 0.000 0.520 92 T N -0.781 113.852 114.554 0.133 0.000 2.777 92 T HA -0.090 4.259 4.350 -0.003 0.000 0.266 92 T C 2.163 176.942 174.700 0.131 0.000 1.040 92 T CA 1.228 63.391 62.100 0.105 0.000 1.141 92 T CB -0.701 68.233 68.868 0.110 0.000 0.868 92 T HN 0.558 nan 8.240 nan 0.000 0.444 93 G N 1.346 110.217 108.800 0.118 0.000 2.421 93 G HA2 -0.128 3.831 3.960 -0.003 0.000 0.216 93 G HA3 -0.128 3.831 3.960 -0.003 0.000 0.216 93 G C 1.538 176.501 174.900 0.104 0.000 1.171 93 G CA 0.416 45.574 45.100 0.098 0.000 0.775 93 G HN 0.474 nan 8.290 nan 0.000 0.543 94 I N 0.575 121.233 120.570 0.146 0.000 2.264 94 I HA -0.195 3.973 4.170 -0.003 0.000 0.248 94 I C 2.846 179.033 176.117 0.116 0.000 1.111 94 I CA 0.902 62.292 61.300 0.150 0.000 1.382 94 I CB -0.154 37.967 38.000 0.202 0.000 1.060 94 I HN 0.148 nan 8.210 nan 0.000 0.418 95 M N -0.077 119.589 119.600 0.109 0.000 2.099 95 M HA -0.141 4.337 4.480 -0.003 0.000 0.262 95 M C 2.430 178.734 176.300 0.008 0.000 1.067 95 M CA 1.781 57.127 55.300 0.077 0.000 1.124 95 M CB -1.086 31.576 32.600 0.104 0.000 1.353 95 M HN 0.227 nan 8.290 nan 0.000 0.410 96 L N 0.131 121.323 121.223 -0.051 0.000 2.056 96 L HA -0.207 4.131 4.340 -0.003 0.000 0.207 96 L C 2.758 179.507 176.870 -0.202 0.000 1.078 96 L CA 1.619 56.312 54.840 -0.245 0.000 0.749 96 L CB -0.703 41.173 42.059 -0.305 0.000 0.901 96 L HN 0.407 nan 8.230 nan 0.000 0.433 97 S N -1.859 113.766 115.700 -0.125 0.000 2.383 97 S HA -0.174 4.294 4.470 -0.003 0.000 0.227 97 S C 1.957 176.557 174.600 0.000 0.000 1.026 97 S CA 1.521 59.683 58.200 -0.065 0.000 0.981 97 S CB -0.737 62.541 63.200 0.130 0.000 0.818 97 S HN 0.318 nan 8.310 nan 0.000 0.472 98 T N 2.304 116.867 114.554 0.016 0.000 2.759 98 T HA -0.039 4.309 4.350 -0.003 0.000 0.269 98 T C 2.069 176.763 174.700 -0.011 0.000 1.042 98 T CA 1.264 63.378 62.100 0.022 0.000 1.140 98 T CB -0.242 68.648 68.868 0.037 0.000 0.864 98 T HN 0.359 nan 8.240 nan 0.000 0.455 99 R N 0.601 121.071 120.500 -0.051 0.000 2.075 99 R HA 0.040 4.378 4.340 -0.003 0.000 0.230 99 R C 2.499 178.757 176.300 -0.070 0.000 1.140 99 R CA 0.925 56.980 56.100 -0.076 0.000 0.928 99 R CB -1.238 28.974 30.300 -0.147 0.000 0.834 99 R HN 0.343 nan 8.270 nan 0.000 0.429 100 L N 1.123 122.287 121.223 -0.100 0.000 2.054 100 L HA -0.288 4.050 4.340 -0.003 0.000 0.220 100 L C 2.536 179.393 176.870 -0.022 0.000 1.081 100 L CA 1.674 56.468 54.840 -0.078 0.000 0.780 100 L CB -0.429 41.564 42.059 -0.109 0.000 0.893 100 L HN 0.291 nan 8.230 nan 0.000 0.438 101 L N -0.542 120.684 121.223 0.005 0.000 1.948 101 L HA -0.280 4.058 4.340 -0.003 0.000 0.212 101 L C 2.341 179.217 176.870 0.010 0.000 1.074 101 L CA 1.822 56.676 54.840 0.025 0.000 0.753 101 L CB -0.596 41.488 42.059 0.041 0.000 0.888 101 L HN 0.392 nan 8.230 nan 0.000 0.432 102 N N 0.326 119.029 118.700 0.005 0.000 2.132 102 N HA -0.231 4.507 4.740 -0.003 0.000 0.191 102 N C 1.289 176.797 175.510 -0.003 0.000 1.015 102 N CA 1.617 54.668 53.050 0.002 0.000 0.864 102 N CB -0.562 37.925 38.487 0.000 0.000 1.006 102 N HN 0.375 nan 8.380 nan 0.000 0.430 103 D N -0.302 120.091 120.400 -0.012 0.000 2.347 103 D HA 0.009 4.647 4.640 -0.003 0.000 0.215 103 D C 1.713 178.008 176.300 -0.008 0.000 0.976 103 D CA 0.168 54.160 54.000 -0.014 0.000 0.884 103 D CB 0.225 41.009 40.800 -0.027 0.000 0.915 103 D HN 0.079 nan 8.370 nan 0.000 0.526 104 V N 1.154 121.066 119.914 -0.002 0.000 2.535 104 V HA -0.136 3.982 4.120 -0.003 0.000 0.246 104 V C 1.480 177.577 176.094 0.005 0.000 1.045 104 V CA 1.196 63.498 62.300 0.004 0.000 1.058 104 V CB -0.166 31.664 31.823 0.012 0.000 0.689 104 V HN 0.076 nan 8.190 nan 0.000 0.461 105 N N -0.865 117.838 118.700 0.005 0.000 2.424 105 N HA 0.023 4.761 4.740 -0.003 0.000 0.178 105 N C 0.943 176.454 175.510 0.003 0.000 1.060 105 N CA 0.286 53.339 53.050 0.005 0.000 0.901 105 N CB 0.076 38.567 38.487 0.007 0.000 0.979 105 N HN 0.571 nan 8.380 nan 0.000 0.451 106 Q N 0.000 119.801 119.800 0.001 0.000 2.315 106 Q HA 0.000 4.338 4.340 -0.003 0.000 0.214 106 Q CA 0.000 55.803 55.803 -0.000 0.000 1.022 106 Q CB 0.000 28.737 28.738 -0.002 0.000 1.108 106 Q HN 0.000 nan 8.270 nan 0.000 0.481