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 3c63_1_C DATA FIRST_RESID 1 DATA SEQUENCE ADLEDNMETL NDNLKVIEKA DNAAQVKDAL TKMKAAALDA QKATPPKLED DATA SEQUENCE KSPDSPEMHD FDHGFDILVG QIHAALHLAN EGKVKEAQAA AEQLKTTCNA DATA SEQUENCE CHQKYR 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.585 177.584 0.001 0.000 1.274 1 A CA 0.000 52.035 52.037 -0.003 0.000 0.836 1 A CB 0.000 18.999 19.000 -0.001 0.000 0.831 2 D N 0.050 120.457 120.400 0.011 0.000 2.383 2 D HA 0.335 4.982 4.640 0.012 0.000 0.248 2 D C 1.310 177.633 176.300 0.038 0.000 1.170 2 D CA -0.632 53.382 54.000 0.022 0.000 0.977 2 D CB 0.366 41.180 40.800 0.024 0.000 1.120 2 D HN 0.450 nan 8.370 nan 0.000 0.481 3 L N 0.044 121.304 121.223 0.061 0.000 2.012 3 L HA -0.213 4.134 4.340 0.012 0.000 0.210 3 L C 1.638 178.573 176.870 0.108 0.000 1.073 3 L CA 2.141 57.046 54.840 0.109 0.000 0.748 3 L CB -0.951 41.200 42.059 0.155 0.000 0.891 3 L HN 0.402 nan 8.230 nan 0.000 0.431 4 E N 0.296 120.543 120.200 0.079 0.000 2.038 4 E HA -0.205 4.152 4.350 0.012 0.000 0.195 4 E C 1.952 178.587 176.600 0.058 0.000 1.000 4 E CA 1.650 58.090 56.400 0.066 0.000 0.803 4 E CB -0.403 29.323 29.700 0.044 0.000 0.750 4 E HN 0.517 nan 8.360 nan 0.000 0.448 5 D N 0.179 120.605 120.400 0.043 0.000 2.144 5 D HA -0.090 4.557 4.640 0.012 0.000 0.200 5 D C 1.491 177.813 176.300 0.038 0.000 0.978 5 D CA 0.674 54.694 54.000 0.034 0.000 0.833 5 D CB -0.218 40.596 40.800 0.022 0.000 0.961 5 D HN 0.120 nan 8.370 nan 0.000 0.470 6 N N 0.383 119.108 118.700 0.041 0.000 2.244 6 N HA -0.071 4.676 4.740 0.012 0.000 0.183 6 N C 1.805 177.356 175.510 0.068 0.000 1.016 6 N CA 0.518 53.590 53.050 0.036 0.000 0.866 6 N CB -0.091 38.404 38.487 0.013 0.000 0.980 6 N HN 0.176 nan 8.380 nan 0.000 0.430 7 M N 0.854 120.514 119.600 0.100 0.000 2.229 7 M HA -0.075 4.412 4.480 0.012 0.000 0.264 7 M C 2.019 178.375 176.300 0.093 0.000 1.063 7 M CA 0.934 56.313 55.300 0.130 0.000 1.114 7 M CB -0.814 31.880 32.600 0.156 0.000 1.387 7 M HN 0.247 nan 8.290 nan 0.000 0.420 8 E N -0.211 120.029 120.200 0.066 0.000 2.077 8 E HA -0.160 4.197 4.350 0.012 0.000 0.193 8 E C 1.619 178.244 176.600 0.041 0.000 0.989 8 E CA 1.727 58.156 56.400 0.048 0.000 0.800 8 E CB 0.177 29.898 29.700 0.035 0.000 0.746 8 E HN 0.380 nan 8.360 nan 0.000 0.452 9 T N 1.281 115.857 114.554 0.037 0.000 2.759 9 T HA -0.149 4.208 4.350 0.012 0.000 0.269 9 T C 1.716 176.436 174.700 0.032 0.000 1.042 9 T CA 0.999 63.116 62.100 0.028 0.000 1.140 9 T CB -0.118 68.762 68.868 0.020 0.000 0.864 9 T HN 0.059 nan 8.240 nan 0.000 0.455 10 L N 1.671 122.922 121.223 0.048 0.000 2.027 10 L HA 0.004 4.351 4.340 0.012 0.000 0.206 10 L C 2.412 179.309 176.870 0.047 0.000 1.074 10 L CA 1.445 56.316 54.840 0.052 0.000 0.745 10 L CB -1.057 41.050 42.059 0.081 0.000 0.898 10 L HN 0.183 nan 8.230 nan 0.000 0.433 11 N N -0.140 118.593 118.700 0.056 0.000 2.058 11 N HA -0.191 4.556 4.740 0.012 0.000 0.191 11 N C 1.484 177.014 175.510 0.033 0.000 1.037 11 N CA 1.560 54.639 53.050 0.050 0.000 0.848 11 N CB -0.164 38.358 38.487 0.058 0.000 1.021 11 N HN 0.266 nan 8.380 nan 0.000 0.422 12 D N 0.091 120.509 120.400 0.029 0.000 2.104 12 D HA -0.122 4.525 4.640 0.012 0.000 0.194 12 D C 1.498 177.807 176.300 0.016 0.000 0.994 12 D CA 1.137 55.149 54.000 0.021 0.000 0.830 12 D CB -0.785 40.025 40.800 0.018 0.000 0.959 12 D HN 0.392 nan 8.370 nan 0.000 0.452 13 N N -0.230 118.480 118.700 0.016 0.000 2.381 13 N HA -0.085 4.662 4.740 0.012 0.000 0.182 13 N C 1.477 176.993 175.510 0.010 0.000 1.025 13 N CA 0.114 53.171 53.050 0.011 0.000 0.888 13 N CB -0.048 38.444 38.487 0.010 0.000 0.965 13 N HN 0.013 nan 8.380 nan 0.000 0.438 14 L N 1.274 122.505 121.223 0.014 0.000 2.093 14 L HA -0.049 4.298 4.340 0.012 0.000 0.208 14 L C 1.637 178.513 176.870 0.010 0.000 1.085 14 L CA 1.638 56.485 54.840 0.012 0.000 0.755 14 L CB -0.288 41.781 42.059 0.016 0.000 0.904 14 L HN 0.071 nan 8.230 nan 0.000 0.435 15 K N -1.482 118.925 120.400 0.011 0.000 2.103 15 K HA -0.067 4.260 4.320 0.012 0.000 0.204 15 K C 1.950 178.554 176.600 0.006 0.000 1.052 15 K CA 1.259 57.551 56.287 0.009 0.000 0.945 15 K CB -0.262 32.245 32.500 0.011 0.000 0.722 15 K HN 0.181 nan 8.250 nan 0.000 0.443 16 V N 2.025 121.942 119.914 0.006 0.000 2.407 16 V HA -0.241 3.886 4.120 0.012 0.000 0.248 16 V C 2.190 178.285 176.094 0.002 0.000 1.055 16 V CA 1.595 63.897 62.300 0.003 0.000 1.049 16 V CB -0.407 31.418 31.823 0.003 0.000 0.662 16 V HN 0.265 nan 8.190 nan 0.000 0.455 17 I N -0.228 120.343 120.570 0.002 0.000 2.252 17 I HA -0.229 3.948 4.170 0.012 0.000 0.245 17 I C 2.520 178.637 176.117 0.000 0.000 1.102 17 I CA 1.564 62.864 61.300 -0.000 0.000 1.385 17 I CB -0.370 37.630 38.000 -0.000 0.000 1.064 17 I HN 0.363 nan 8.210 nan 0.000 0.414 18 E N 0.900 121.101 120.200 0.002 0.000 2.110 18 E HA -0.218 4.139 4.350 0.012 0.000 0.193 18 E C 1.890 178.491 176.600 0.002 0.000 0.988 18 E CA 1.100 57.501 56.400 0.002 0.000 0.804 18 E CB 0.023 29.725 29.700 0.004 0.000 0.745 18 E HN 0.450 nan 8.360 nan 0.000 0.458 19 K N 0.412 120.813 120.400 0.002 0.000 2.426 19 K HA 0.180 4.507 4.320 0.012 0.000 0.193 19 K C 0.519 177.119 176.600 0.000 0.000 1.028 19 K CA -0.044 56.244 56.287 0.001 0.000 1.047 19 K CB 0.502 33.003 32.500 0.002 0.000 0.821 19 K HN -0.007 nan 8.250 nan 0.000 0.513 20 A N 1.816 124.636 122.820 -0.001 0.000 2.520 20 A HA -0.049 4.278 4.320 0.012 0.000 0.235 20 A C 0.068 177.650 177.584 -0.002 0.000 1.065 20 A CA 0.274 52.310 52.037 -0.002 0.000 0.764 20 A CB 0.172 19.171 19.000 -0.003 0.000 1.002 20 A HN 0.132 nan 8.150 nan 0.000 0.502 21 D N -0.542 119.857 120.400 -0.003 0.000 2.479 21 D HA 0.122 4.769 4.640 0.012 0.000 0.221 21 D C -0.230 176.068 176.300 -0.003 0.000 1.104 21 D CA 0.688 54.686 54.000 -0.002 0.000 0.849 21 D CB 0.132 40.931 40.800 -0.002 0.000 1.072 21 D HN 0.767 nan 8.370 nan 0.000 0.502 22 N N -1.011 117.686 118.700 -0.004 0.000 2.357 22 N HA 0.492 5.239 4.740 0.012 0.000 0.284 22 N C 0.613 176.119 175.510 -0.007 0.000 1.236 22 N CA -0.509 52.538 53.050 -0.005 0.000 0.774 22 N CB 1.394 39.878 38.487 -0.005 0.000 1.534 22 N HN -0.205 nan 8.380 nan 0.000 0.478 23 A N 0.841 123.656 122.820 -0.008 0.000 1.892 23 A HA -0.110 4.217 4.320 0.012 0.000 0.218 23 A C 2.128 179.703 177.584 -0.014 0.000 1.188 23 A CA 2.559 54.590 52.037 -0.011 0.000 0.631 23 A CB -1.621 17.373 19.000 -0.011 0.000 0.822 23 A HN 0.947 nan 8.150 nan 0.000 0.447 24 A N -0.957 121.855 122.820 -0.013 0.000 1.940 24 A HA -0.237 4.090 4.320 0.012 0.000 0.219 24 A C 2.117 179.692 177.584 -0.014 0.000 1.176 24 A CA 1.763 53.791 52.037 -0.015 0.000 0.631 24 A CB -0.580 18.413 19.000 -0.013 0.000 0.814 24 A HN 0.693 nan 8.150 nan 0.000 0.446 25 Q N -0.624 119.170 119.800 -0.011 0.000 2.084 25 Q HA -0.101 4.246 4.340 0.012 0.000 0.202 25 Q C 2.143 178.137 176.000 -0.010 0.000 0.978 25 Q CA 1.587 57.384 55.803 -0.009 0.000 0.844 25 Q CB -0.327 28.407 28.738 -0.007 0.000 0.898 25 Q HN 0.510 nan 8.270 nan 0.000 0.426 26 V N 2.171 122.078 119.914 -0.011 0.000 2.307 26 V HA -0.299 3.828 4.120 0.012 0.000 0.245 26 V C 2.376 178.459 176.094 -0.018 0.000 1.045 26 V CA 2.169 64.462 62.300 -0.012 0.000 1.024 26 V CB -0.729 31.087 31.823 -0.011 0.000 0.651 26 V HN 0.452 nan 8.190 nan 0.000 0.449 27 K N 0.190 120.575 120.400 -0.024 0.000 2.063 27 K HA -0.269 4.058 4.320 0.012 0.000 0.208 27 K C 1.697 178.279 176.600 -0.029 0.000 1.048 27 K CA 2.288 58.554 56.287 -0.034 0.000 0.928 27 K CB -0.569 31.907 32.500 -0.040 0.000 0.713 27 K HN 0.335 nan 8.250 nan 0.000 0.442 28 D N 1.189 121.575 120.400 -0.022 0.000 2.123 28 D HA -0.116 4.531 4.640 0.012 0.000 0.196 28 D C 2.012 178.303 176.300 -0.015 0.000 0.992 28 D CA 1.790 55.779 54.000 -0.018 0.000 0.833 28 D CB -0.269 40.523 40.800 -0.014 0.000 0.954 28 D HN 0.462 nan 8.370 nan 0.000 0.455 29 A N 0.232 123.045 122.820 -0.012 0.000 1.930 29 A HA -0.064 4.263 4.320 0.012 0.000 0.217 29 A C 2.382 179.961 177.584 -0.008 0.000 1.175 29 A CA 0.707 52.739 52.037 -0.007 0.000 0.627 29 A CB -0.655 18.343 19.000 -0.004 0.000 0.815 29 A HN 0.203 nan 8.150 nan 0.000 0.443 30 L N -0.681 120.535 121.223 -0.013 0.000 2.083 30 L HA -0.152 4.195 4.340 0.012 0.000 0.209 30 L C 2.749 179.609 176.870 -0.016 0.000 1.083 30 L CA 1.703 56.535 54.840 -0.014 0.000 0.752 30 L CB -0.781 41.264 42.059 -0.023 0.000 0.899 30 L HN 0.330 nan 8.230 nan 0.000 0.433 31 T N -0.505 114.036 114.554 -0.022 0.000 2.788 31 T HA -0.193 4.164 4.350 0.012 0.000 0.268 31 T C 1.879 176.570 174.700 -0.015 0.000 1.044 31 T CA 1.263 63.349 62.100 -0.022 0.000 1.139 31 T CB -0.080 68.772 68.868 -0.026 0.000 0.867 31 T HN 0.297 nan 8.240 nan 0.000 0.454 32 K N 0.532 120.925 120.400 -0.012 0.000 2.155 32 K HA 0.133 4.460 4.320 0.012 0.000 0.203 32 K C 2.318 178.915 176.600 -0.006 0.000 1.052 32 K CA 0.941 57.223 56.287 -0.009 0.000 0.948 32 K CB -0.158 32.338 32.500 -0.005 0.000 0.728 32 K HN 0.344 nan 8.250 nan 0.000 0.448 33 M N 0.731 120.330 119.600 -0.002 0.000 2.175 33 M HA -0.145 4.342 4.480 0.012 0.000 0.264 33 M C 2.325 178.625 176.300 -0.000 0.000 1.063 33 M CA 1.396 56.699 55.300 0.005 0.000 1.119 33 M CB -0.137 32.469 32.600 0.010 0.000 1.377 33 M HN 0.051 nan 8.290 nan 0.000 0.415 34 K N 0.884 121.281 120.400 -0.004 0.000 2.002 34 K HA -0.140 4.187 4.320 0.012 0.000 0.209 34 K C 1.987 178.570 176.600 -0.027 0.000 1.048 34 K CA 1.567 57.850 56.287 -0.007 0.000 0.930 34 K CB -0.133 32.367 32.500 0.001 0.000 0.714 34 K HN 0.236 nan 8.250 nan 0.000 0.438 35 A N 1.138 123.943 122.820 -0.026 0.000 1.908 35 A HA -0.163 4.164 4.320 0.012 0.000 0.218 35 A C 2.350 179.903 177.584 -0.052 0.000 1.181 35 A CA 2.144 54.160 52.037 -0.035 0.000 0.627 35 A CB -0.910 18.074 19.000 -0.025 0.000 0.818 35 A HN 0.535 nan 8.150 nan 0.000 0.445 36 A N -0.417 122.379 122.820 -0.041 0.000 1.930 36 A HA 0.212 4.539 4.320 0.012 0.000 0.217 36 A C 2.491 180.016 177.584 -0.099 0.000 1.175 36 A CA 1.978 53.987 52.037 -0.047 0.000 0.627 36 A CB -0.933 18.060 19.000 -0.011 0.000 0.815 36 A HN 1.048 nan 8.150 nan 0.000 0.443 37 A N -0.225 122.537 122.820 -0.097 0.000 1.898 37 A HA 0.008 4.335 4.320 0.012 0.000 0.216 37 A C 2.172 179.525 177.584 -0.385 0.000 1.181 37 A CA 1.407 53.330 52.037 -0.191 0.000 0.620 37 A CB -0.547 18.435 19.000 -0.030 0.000 0.819 37 A HN 0.459 nan 8.150 nan 0.000 0.442 38 L N -0.841 120.251 121.223 -0.217 0.000 2.027 38 L HA -0.178 4.169 4.340 0.012 0.000 0.206 38 L C 2.406 179.145 176.870 -0.218 0.000 1.074 38 L CA 1.859 56.578 54.840 -0.202 0.000 0.745 38 L CB -0.645 41.351 42.059 -0.105 0.000 0.898 38 L HN 0.415 nan 8.230 nan 0.000 0.433 39 D N -0.011 120.288 120.400 -0.167 0.000 2.178 39 D HA -0.168 4.479 4.640 0.012 0.000 0.201 39 D C 2.099 178.295 176.300 -0.173 0.000 0.980 39 D CA 1.200 55.122 54.000 -0.130 0.000 0.842 39 D CB 0.198 40.949 40.800 -0.083 0.000 0.948 39 D HN 0.272 nan 8.370 nan 0.000 0.472 40 A N -0.106 122.543 122.820 -0.285 0.000 1.969 40 A HA -0.162 4.165 4.320 0.012 0.000 0.218 40 A C 2.113 179.424 177.584 -0.456 0.000 1.169 40 A CA 1.354 53.188 52.037 -0.339 0.000 0.635 40 A CB -0.689 18.048 19.000 -0.438 0.000 0.810 40 A HN 0.322 nan 8.150 nan 0.000 0.445 41 Q N 0.455 119.863 119.800 -0.653 0.000 2.248 41 Q HA -0.211 4.136 4.340 0.012 0.000 0.208 41 Q C 1.512 177.465 176.000 -0.078 0.000 0.984 41 Q CA 1.831 57.379 55.803 -0.424 0.000 0.875 41 Q CB -0.220 28.322 28.738 -0.326 0.000 0.910 41 Q HN 0.811 nan 8.270 nan 0.000 0.433 42 K N -1.003 119.352 120.400 -0.075 0.000 2.591 42 K HA 0.249 4.576 4.320 0.012 0.000 0.197 42 K C -0.302 176.317 176.600 0.032 0.000 1.026 42 K CA 0.266 56.547 56.287 -0.009 0.000 1.127 42 K CB 0.407 32.892 32.500 -0.026 0.000 0.871 42 K HN 0.044 nan 8.250 nan 0.000 0.507 43 A N 0.604 123.476 122.820 0.087 0.000 2.356 43 A HA 0.510 4.837 4.320 0.012 0.000 0.323 43 A C -0.831 176.833 177.584 0.132 0.000 1.119 43 A CA -0.752 51.350 52.037 0.107 0.000 0.790 43 A CB 1.543 20.614 19.000 0.120 0.000 1.273 43 A HN 0.194 nan 8.150 nan 0.000 0.452 44 T N 4.182 118.750 114.554 0.023 0.000 2.788 44 T HA 0.535 4.892 4.350 0.012 0.000 0.296 44 T C -2.480 172.128 174.700 -0.155 0.000 1.009 44 T CA -0.835 61.206 62.100 -0.098 0.000 0.949 44 T CB 0.994 69.816 68.868 -0.078 0.000 0.946 44 T HN 0.599 nan 8.240 nan 0.000 0.453 45 P HA 0.158 nan 4.420 nan 0.000 0.269 45 P C -2.255 174.947 177.300 -0.164 0.000 1.215 45 P CA -1.251 61.694 63.100 -0.258 0.000 0.780 45 P CB 0.653 32.044 31.700 -0.515 0.000 0.898 46 P HA -0.139 nan 4.420 nan 0.000 0.216 46 P C 1.182 178.449 177.300 -0.054 0.000 1.153 46 P CA 2.039 65.110 63.100 -0.049 0.000 0.858 46 P CB -0.099 31.590 31.700 -0.019 0.000 0.789 47 K N -1.036 119.333 120.400 -0.052 0.000 2.555 47 K HA 0.058 4.385 4.320 0.012 0.000 0.193 47 K C 1.218 177.785 176.600 -0.055 0.000 1.032 47 K CA 0.655 56.927 56.287 -0.025 0.000 1.004 47 K CB -0.141 32.380 32.500 0.034 0.000 0.804 47 K HN 0.270 nan 8.250 nan 0.000 0.496 48 L N -0.580 120.560 121.223 -0.138 0.000 2.966 48 L HA 0.123 4.470 4.340 0.012 0.000 0.262 48 L C 1.222 178.017 176.870 -0.125 0.000 1.165 48 L CA 0.027 54.769 54.840 -0.163 0.000 0.978 48 L CB 0.356 42.215 42.059 -0.333 0.000 1.337 48 L HN 0.065 nan 8.230 nan 0.000 0.563 49 E N 1.218 121.359 120.200 -0.098 0.000 2.267 49 E HA -0.249 4.108 4.350 0.012 0.000 0.197 49 E C 1.212 177.785 176.600 -0.045 0.000 0.998 49 E CA 1.759 58.118 56.400 -0.067 0.000 0.830 49 E CB 0.113 29.783 29.700 -0.050 0.000 0.751 49 E HN 0.671 nan 8.360 nan 0.000 0.491 50 D N -0.172 120.205 120.400 -0.039 0.000 2.289 50 D HA -0.052 4.595 4.640 0.012 0.000 0.207 50 D C 0.382 176.669 176.300 -0.022 0.000 0.966 50 D CA 0.381 54.367 54.000 -0.023 0.000 0.868 50 D CB 0.177 40.968 40.800 -0.015 0.000 0.943 50 D HN -0.198 nan 8.370 nan 0.000 0.514 51 K N 1.008 121.389 120.400 -0.032 0.000 2.185 51 K HA 0.224 4.551 4.320 0.012 0.000 0.271 51 K C 0.090 176.675 176.600 -0.024 0.000 1.013 51 K CA -0.373 55.900 56.287 -0.025 0.000 0.943 51 K CB 1.548 34.028 32.500 -0.033 0.000 0.998 51 K HN 0.100 nan 8.250 nan 0.000 0.468 52 S N 2.146 117.840 115.700 -0.010 0.000 2.572 52 S HA 0.096 4.573 4.470 0.012 0.000 0.279 52 S C -1.656 172.943 174.600 -0.001 0.000 1.341 52 S CA -1.037 57.161 58.200 -0.004 0.000 1.043 52 S CB 0.440 63.642 63.200 0.003 0.000 0.887 52 S HN 0.243 nan 8.310 nan 0.000 0.516 53 P HA 0.003 nan 4.420 nan 0.000 0.231 53 P C 0.273 177.597 177.300 0.039 0.000 1.158 53 P CA 0.822 63.932 63.100 0.015 0.000 0.763 53 P CB 0.082 31.793 31.700 0.018 0.000 0.805 54 D N -1.238 119.182 120.400 0.033 0.000 2.369 54 D HA -0.002 4.645 4.640 0.012 0.000 0.211 54 D C 0.251 176.574 176.300 0.038 0.000 1.077 54 D CA -0.031 53.994 54.000 0.042 0.000 0.842 54 D CB -0.043 40.772 40.800 0.025 0.000 0.947 54 D HN 0.042 nan 8.370 nan 0.000 0.509 55 S N -0.318 115.404 115.700 0.036 0.000 2.614 55 S HA 0.249 4.726 4.470 0.012 0.000 0.265 55 S C -1.371 173.266 174.600 0.061 0.000 1.303 55 S CA -0.875 57.345 58.200 0.034 0.000 1.000 55 S CB 1.278 64.492 63.200 0.023 0.000 0.935 55 S HN -0.047 nan 8.310 nan 0.000 0.551 56 P HA -0.073 nan 4.420 nan 0.000 0.218 56 P C 0.819 178.201 177.300 0.136 0.000 1.149 56 P CA 1.122 64.271 63.100 0.082 0.000 0.817 56 P CB 0.043 31.776 31.700 0.054 0.000 0.785 57 E N -0.456 119.808 120.200 0.106 0.000 2.031 57 E HA -0.114 4.243 4.350 0.012 0.000 0.193 57 E C 2.253 178.840 176.600 -0.023 0.000 0.994 57 E CA 1.316 57.772 56.400 0.094 0.000 0.800 57 E CB -0.757 28.982 29.700 0.065 0.000 0.752 57 E HN 0.076 nan 8.360 nan 0.000 0.447 58 M N 0.019 119.613 119.600 -0.010 0.000 2.213 58 M HA -0.150 4.337 4.480 0.012 0.000 0.263 58 M C 2.238 178.606 176.300 0.113 0.000 1.062 58 M CA 1.492 56.795 55.300 0.005 0.000 1.105 58 M CB -0.887 31.721 32.600 0.013 0.000 1.385 58 M HN 0.292 nan 8.290 nan 0.000 0.417 59 H N -0.509 118.594 119.070 0.056 0.000 2.395 59 H HA -0.137 4.420 4.556 0.002 0.000 0.299 59 H C 1.426 176.823 175.328 0.113 0.000 1.070 59 H CA 1.857 57.949 56.048 0.073 0.000 1.356 59 H CB 0.097 29.882 29.762 0.038 0.000 1.401 59 H HN 0.344 nan 8.280 nan 0.000 0.524 60 D N -0.266 120.267 120.400 0.221 0.000 2.144 60 D HA -0.162 4.485 4.640 0.012 0.000 0.200 60 D C 2.193 178.615 176.300 0.204 0.000 0.978 60 D CA 0.650 54.804 54.000 0.256 0.000 0.833 60 D CB -0.452 40.552 40.800 0.339 0.000 0.961 60 D HN 0.242 nan 8.370 nan 0.000 0.470 61 F N 1.321 121.209 119.950 -0.104 0.000 2.069 61 F HA -0.165 4.367 4.527 0.008 0.000 0.298 61 F C 2.011 177.770 175.800 -0.069 0.000 1.113 61 F CA 2.023 59.892 58.000 -0.217 0.000 1.214 61 F CB -0.548 38.185 39.000 -0.445 0.000 0.978 61 F HN -0.011 nan 8.300 nan 0.000 0.474 62 D N -1.106 119.329 120.400 0.058 0.000 2.123 62 D HA -0.326 4.321 4.640 0.012 0.000 0.196 62 D C 2.123 178.414 176.300 -0.015 0.000 0.992 62 D CA 1.770 55.788 54.000 0.029 0.000 0.833 62 D CB -0.423 40.379 40.800 0.003 0.000 0.954 62 D HN 0.502 nan 8.370 nan 0.000 0.455 63 H N -0.031 118.945 119.070 -0.157 0.000 2.387 63 H HA -0.047 4.517 4.556 0.013 0.000 0.299 63 H C 2.004 177.272 175.328 -0.099 0.000 1.099 63 H CA 2.468 58.444 56.048 -0.120 0.000 1.315 63 H CB -0.715 28.997 29.762 -0.083 0.000 1.380 63 H HN 0.199 nan 8.280 nan 0.000 0.513 64 G N -0.670 107.996 108.800 -0.224 0.000 2.440 64 G HA2 -0.279 3.688 3.960 0.012 0.000 0.218 64 G HA3 -0.279 3.688 3.960 0.012 0.000 0.218 64 G C 1.654 176.340 174.900 -0.357 0.000 1.154 64 G CA 0.847 45.727 45.100 -0.366 0.000 0.767 64 G HN 0.486 nan 8.290 nan 0.000 0.552 65 F N 1.024 120.803 119.950 -0.285 0.000 2.171 65 F HA -0.045 4.487 4.527 0.009 0.000 0.300 65 F C 2.526 178.229 175.800 -0.163 0.000 1.090 65 F CA 0.931 58.795 58.000 -0.227 0.000 1.293 65 F CB 0.113 38.974 39.000 -0.231 0.000 1.013 65 F HN 0.067 nan 8.300 nan 0.000 0.486 66 D N 0.463 120.879 120.400 0.026 0.000 2.144 66 D HA -0.147 4.500 4.640 0.012 0.000 0.199 66 D C 2.328 178.592 176.300 -0.059 0.000 0.984 66 D CA 1.154 55.151 54.000 -0.006 0.000 0.834 66 D CB -0.317 40.493 40.800 0.016 0.000 0.955 66 D HN 0.270 nan 8.370 nan 0.000 0.465 67 I N 0.352 120.822 120.570 -0.167 0.000 2.179 67 I HA -0.236 3.941 4.170 0.012 0.000 0.242 67 I C 2.354 178.420 176.117 -0.085 0.000 1.088 67 I CA 0.498 61.698 61.300 -0.167 0.000 1.357 67 I CB -0.135 37.701 38.000 -0.274 0.000 1.051 67 I HN 0.016 nan 8.210 nan 0.000 0.409 68 L N 0.586 121.765 121.223 -0.072 0.000 2.017 68 L HA -0.156 4.191 4.340 0.012 0.000 0.208 68 L C 2.371 179.251 176.870 0.018 0.000 1.073 68 L CA 1.788 56.614 54.840 -0.023 0.000 0.745 68 L CB -0.464 41.601 42.059 0.011 0.000 0.894 68 L HN -0.035 nan 8.230 nan 0.000 0.432 69 V N 0.133 120.067 119.914 0.034 0.000 2.490 69 V HA -0.191 3.936 4.120 0.012 0.000 0.250 69 V C 2.582 178.708 176.094 0.054 0.000 1.061 69 V CA 1.671 63.995 62.300 0.040 0.000 1.064 69 V CB -1.509 30.331 31.823 0.027 0.000 0.670 69 V HN 0.653 nan 8.190 nan 0.000 0.461 70 G N -1.090 107.729 108.800 0.031 0.000 2.408 70 G HA2 -0.240 3.727 3.960 0.012 0.000 0.217 70 G HA3 -0.240 3.727 3.960 0.012 0.000 0.217 70 G C 1.487 176.437 174.900 0.083 0.000 1.150 70 G CA 0.588 45.718 45.100 0.049 0.000 0.776 70 G HN 0.536 nan 8.290 nan 0.000 0.542 71 Q N -0.334 119.492 119.800 0.043 0.000 2.167 71 Q HA 0.079 4.426 4.340 0.012 0.000 0.202 71 Q C 2.507 178.540 176.000 0.054 0.000 0.970 71 Q CA 0.673 56.500 55.803 0.040 0.000 0.855 71 Q CB -0.119 28.623 28.738 0.007 0.000 0.911 71 Q HN 0.518 nan 8.270 nan 0.000 0.438 72 I N -0.396 120.209 120.570 0.057 0.000 2.315 72 I HA -0.266 3.911 4.170 0.012 0.000 0.248 72 I C 2.281 178.435 176.117 0.062 0.000 1.117 72 I CA 1.198 62.526 61.300 0.047 0.000 1.404 72 I CB -0.195 37.828 38.000 0.039 0.000 1.071 72 I HN 0.254 nan 8.210 nan 0.000 0.419 73 H N 1.035 120.117 119.070 0.020 0.000 2.353 73 H HA -0.127 4.438 4.556 0.015 0.000 0.300 73 H C 2.202 177.594 175.328 0.108 0.000 1.090 73 H CA 1.811 57.880 56.048 0.035 0.000 1.327 73 H CB 0.088 29.881 29.762 0.053 0.000 1.383 73 H HN 0.291 nan 8.280 nan 0.000 0.508 74 A N 0.586 123.528 122.820 0.204 0.000 1.930 74 A HA -0.027 4.300 4.320 0.012 0.000 0.217 74 A C 2.548 180.184 177.584 0.086 0.000 1.175 74 A CA 1.439 53.579 52.037 0.171 0.000 0.627 74 A CB -1.185 17.886 19.000 0.118 0.000 0.815 74 A HN 0.601 nan 8.150 nan 0.000 0.443 75 A N -0.707 122.138 122.820 0.041 0.000 1.930 75 A HA 0.015 4.342 4.320 0.012 0.000 0.217 75 A C 2.004 179.576 177.584 -0.020 0.000 1.175 75 A CA 1.524 53.569 52.037 0.012 0.000 0.627 75 A CB -0.447 18.556 19.000 0.006 0.000 0.815 75 A HN 0.385 nan 8.150 nan 0.000 0.443 76 L N -0.374 120.803 121.223 -0.076 0.000 2.046 76 L HA -0.158 4.189 4.340 0.012 0.000 0.208 76 L C 2.370 179.141 176.870 -0.165 0.000 1.077 76 L CA 1.843 56.591 54.840 -0.153 0.000 0.747 76 L CB -1.526 40.372 42.059 -0.268 0.000 0.896 76 L HN 0.504 nan 8.230 nan 0.000 0.432 77 H N -0.642 118.330 119.070 -0.164 0.000 2.352 77 H HA -0.144 4.419 4.556 0.011 0.000 0.299 77 H C 2.315 177.603 175.328 -0.065 0.000 1.097 77 H CA 1.739 57.716 56.048 -0.118 0.000 1.311 77 H CB -0.021 29.681 29.762 -0.099 0.000 1.377 77 H HN 0.284 nan 8.280 nan 0.000 0.504 78 L N -0.085 121.182 121.223 0.073 0.000 2.017 78 L HA -0.139 4.208 4.340 0.012 0.000 0.208 78 L C 3.003 179.878 176.870 0.008 0.000 1.073 78 L CA 0.974 55.834 54.840 0.034 0.000 0.745 78 L CB -0.584 41.489 42.059 0.023 0.000 0.894 78 L HN 0.189 nan 8.230 nan 0.000 0.432 79 A N 0.499 123.313 122.820 -0.010 0.000 1.908 79 A HA -0.259 4.068 4.320 0.012 0.000 0.218 79 A C 2.002 179.571 177.584 -0.024 0.000 1.181 79 A CA 2.288 54.313 52.037 -0.020 0.000 0.627 79 A CB -0.960 18.021 19.000 -0.032 0.000 0.818 79 A HN 0.545 nan 8.150 nan 0.000 0.445 80 N N -0.390 118.286 118.700 -0.038 0.000 2.289 80 N HA -0.141 4.606 4.740 0.012 0.000 0.184 80 N C 1.137 176.640 175.510 -0.011 0.000 1.016 80 N CA 1.207 54.233 53.050 -0.039 0.000 0.872 80 N CB -0.128 38.316 38.487 -0.072 0.000 0.973 80 N HN 0.645 nan 8.380 nan 0.000 0.433 81 E N -0.393 119.809 120.200 0.004 0.000 2.489 81 E HA 0.096 4.453 4.350 0.012 0.000 0.193 81 E C 0.988 177.590 176.600 0.004 0.000 1.057 81 E CA 0.070 56.477 56.400 0.011 0.000 0.866 81 E CB 0.355 30.068 29.700 0.022 0.000 0.916 81 E HN 0.395 nan 8.360 nan 0.000 0.500 82 G N 2.262 111.061 108.800 -0.002 0.000 2.162 82 G HA2 -0.346 3.621 3.960 0.012 0.000 0.260 82 G HA3 -0.346 3.621 3.960 0.012 0.000 0.260 82 G C 0.238 175.137 174.900 -0.002 0.000 0.976 82 G CA 0.085 45.183 45.100 -0.003 0.000 0.655 82 G HN 0.217 nan 8.290 nan 0.000 0.533 83 K N 1.142 121.543 120.400 0.001 0.000 2.155 83 K HA 0.422 4.749 4.320 0.012 0.000 0.240 83 K C 1.730 178.329 176.600 -0.000 0.000 1.193 83 K CA -0.177 56.111 56.287 0.001 0.000 1.104 83 K CB 0.839 33.342 32.500 0.004 0.000 1.558 83 K HN 0.160 nan 8.250 nan 0.000 0.313 84 V N 1.573 121.485 119.914 -0.002 0.000 2.255 84 V HA -0.290 3.837 4.120 0.012 0.000 0.247 84 V C 2.205 178.298 176.094 -0.002 0.000 1.051 84 V CA 1.581 63.880 62.300 -0.003 0.000 1.018 84 V CB -0.237 31.584 31.823 -0.003 0.000 0.641 84 V HN 0.573 nan 8.190 nan 0.000 0.445 85 K N 0.225 120.625 120.400 -0.001 0.000 2.063 85 K HA -0.162 4.165 4.320 0.012 0.000 0.208 85 K C 2.111 178.711 176.600 -0.000 0.000 1.048 85 K CA 1.504 57.791 56.287 -0.001 0.000 0.928 85 K CB -0.493 32.007 32.500 -0.000 0.000 0.713 85 K HN 0.633 nan 8.250 nan 0.000 0.442 86 E N 0.627 120.828 120.200 0.001 0.000 2.077 86 E HA -0.139 4.218 4.350 0.012 0.000 0.193 86 E C 2.038 178.639 176.600 0.002 0.000 0.989 86 E CA 1.151 57.552 56.400 0.002 0.000 0.800 86 E CB -0.290 29.412 29.700 0.003 0.000 0.746 86 E HN 0.246 nan 8.360 nan 0.000 0.452 87 A N 1.596 124.417 122.820 0.002 0.000 1.969 87 A HA -0.202 4.125 4.320 0.012 0.000 0.218 87 A C 2.160 179.744 177.584 -0.001 0.000 1.169 87 A CA 1.281 53.318 52.037 0.000 0.000 0.635 87 A CB -0.409 18.588 19.000 -0.004 0.000 0.810 87 A HN 0.202 nan 8.150 nan 0.000 0.445 88 Q N -0.730 119.069 119.800 -0.001 0.000 2.123 88 Q HA -0.027 4.320 4.340 0.012 0.000 0.199 88 Q C 2.381 178.381 176.000 -0.001 0.000 0.966 88 Q CA 1.180 56.983 55.803 -0.001 0.000 0.845 88 Q CB -0.325 28.413 28.738 -0.001 0.000 0.907 88 Q HN 0.675 nan 8.270 nan 0.000 0.439 89 A N 1.002 123.821 122.820 -0.000 0.000 1.969 89 A HA -0.057 4.270 4.320 0.012 0.000 0.218 89 A C 2.237 179.821 177.584 -0.001 0.000 1.169 89 A CA 1.406 53.443 52.037 -0.001 0.000 0.635 89 A CB -0.550 18.450 19.000 -0.000 0.000 0.810 89 A HN 0.377 nan 8.150 nan 0.000 0.445 90 A N -0.011 122.809 122.820 0.001 0.000 1.898 90 A HA 0.215 4.542 4.320 0.012 0.000 0.216 90 A C 2.506 180.090 177.584 -0.000 0.000 1.181 90 A CA 1.868 53.907 52.037 0.002 0.000 0.620 90 A CB -1.023 17.981 19.000 0.007 0.000 0.819 90 A HN 0.992 nan 8.150 nan 0.000 0.442 91 A N -0.115 122.705 122.820 -0.000 0.000 1.883 91 A HA -0.202 4.125 4.320 0.012 0.000 0.217 91 A C 1.977 179.558 177.584 -0.004 0.000 1.186 91 A CA 2.277 54.313 52.037 -0.002 0.000 0.624 91 A CB -0.567 18.433 19.000 -0.001 0.000 0.822 91 A HN 0.547 nan 8.150 nan 0.000 0.444 92 E N -0.403 119.795 120.200 -0.003 0.000 2.085 92 E HA -0.232 4.125 4.350 0.012 0.000 0.194 92 E C 2.195 178.790 176.600 -0.008 0.000 0.994 92 E CA 1.745 58.142 56.400 -0.004 0.000 0.801 92 E CB -0.301 29.397 29.700 -0.003 0.000 0.743 92 E HN 0.581 nan 8.360 nan 0.000 0.453 93 Q N 0.119 119.914 119.800 -0.009 0.000 2.079 93 Q HA -0.124 4.223 4.340 0.012 0.000 0.200 93 Q C 2.179 178.167 176.000 -0.020 0.000 0.974 93 Q CA 1.568 57.364 55.803 -0.012 0.000 0.840 93 Q CB -0.232 28.501 28.738 -0.009 0.000 0.898 93 Q HN 0.475 nan 8.270 nan 0.000 0.430 94 L N -1.031 120.180 121.223 -0.019 0.000 2.549 94 L HA 0.006 4.353 4.340 0.012 0.000 0.229 94 L C 1.750 178.594 176.870 -0.045 0.000 1.158 94 L CA 1.212 56.033 54.840 -0.031 0.000 0.842 94 L CB -0.450 41.596 42.059 -0.022 0.000 0.952 94 L HN -0.105 nan 8.230 nan 0.000 0.452 95 K N 0.585 120.964 120.400 -0.036 0.000 2.211 95 K HA -0.139 4.188 4.320 0.012 0.000 0.204 95 K C 2.065 178.628 176.600 -0.062 0.000 1.047 95 K CA 1.726 57.988 56.287 -0.042 0.000 0.935 95 K CB -0.456 32.031 32.500 -0.022 0.000 0.728 95 K HN 0.767 nan 8.250 nan 0.000 0.452 96 T N -1.845 112.676 114.554 -0.054 0.000 2.915 96 T HA -0.100 4.258 4.350 0.012 0.000 0.269 96 T C 1.958 176.603 174.700 -0.091 0.000 1.071 96 T CA 1.584 63.648 62.100 -0.060 0.000 1.132 96 T CB -0.382 68.460 68.868 -0.044 0.000 0.878 96 T HN 0.018 nan 8.240 nan 0.000 0.479 97 T N 1.310 115.801 114.554 -0.106 0.000 2.812 97 T HA -0.049 4.308 4.350 0.012 0.000 0.264 97 T C 2.358 176.928 174.700 -0.217 0.000 1.042 97 T CA 1.166 63.178 62.100 -0.146 0.000 1.140 97 T CB -0.825 67.961 68.868 -0.137 0.000 0.870 97 T HN 0.545 nan 8.240 nan 0.000 0.445 98 C N 2.049 121.212 119.300 -0.229 0.000 2.393 98 C HA -0.129 4.338 4.460 0.012 0.000 0.276 98 C C 2.632 177.305 174.990 -0.529 0.000 1.215 98 C CA 0.808 59.588 59.018 -0.397 0.000 1.743 98 C CB -1.565 26.017 27.740 -0.262 0.000 2.044 98 C HN 0.659 nan 8.230 nan 0.000 0.464 99 N N 1.327 119.878 118.700 -0.250 0.000 2.120 99 N HA -0.084 4.663 4.740 0.012 0.000 0.188 99 N C 1.929 177.383 175.510 -0.094 0.000 1.024 99 N CA 1.227 54.207 53.050 -0.116 0.000 0.852 99 N CB -0.285 38.177 38.487 -0.042 0.000 1.003 99 N HN 0.537 nan 8.380 nan 0.000 0.424 100 A N 0.674 123.425 122.820 -0.115 0.000 1.908 100 A HA -0.226 4.101 4.320 0.012 0.000 0.218 100 A C 2.538 180.059 177.584 -0.104 0.000 1.181 100 A CA 1.402 53.382 52.037 -0.095 0.000 0.627 100 A CB -1.238 17.707 19.000 -0.093 0.000 0.818 100 A HN 0.580 nan 8.150 nan 0.000 0.445 101 C N -0.891 118.326 119.300 -0.139 0.000 2.462 101 C HA -0.083 4.384 4.460 0.012 0.000 0.278 101 C C 2.515 177.542 174.990 0.060 0.000 1.253 101 C CA 1.397 60.378 59.018 -0.062 0.000 1.713 101 C CB -1.618 26.017 27.740 -0.175 0.000 2.049 101 C HN 0.745 nan 8.230 nan 0.000 0.477 102 H N -0.446 118.617 119.070 -0.012 0.000 2.321 102 H HA -0.235 4.328 4.556 0.011 0.000 0.295 102 H C 2.292 177.605 175.328 -0.025 0.000 1.102 102 H CA 1.961 58.017 56.048 0.013 0.000 1.266 102 H CB -0.171 29.595 29.762 0.005 0.000 1.363 102 H HN 0.487 nan 8.280 nan 0.000 0.492 103 Q N 1.466 121.308 119.800 0.070 0.000 2.112 103 Q HA -0.155 4.192 4.340 0.012 0.000 0.206 103 Q C 1.849 177.790 176.000 -0.098 0.000 0.987 103 Q CA 1.776 57.570 55.803 -0.015 0.000 0.858 103 Q CB 0.068 28.783 28.738 -0.038 0.000 0.905 103 Q HN 0.367 nan 8.270 nan 0.000 0.420 104 K N -1.659 118.601 120.400 -0.233 0.000 2.067 104 K HA -0.046 4.281 4.320 0.012 0.000 0.203 104 K C 1.286 177.571 176.600 -0.526 0.000 1.048 104 K CA 1.318 57.285 56.287 -0.534 0.000 0.954 104 K CB 0.117 31.972 32.500 -1.076 0.000 0.737 104 K HN 0.316 nan 8.250 nan 0.000 0.444 105 Y N -0.324 120.043 120.300 0.112 0.000 2.500 105 Y HA 0.239 4.797 4.550 0.014 0.000 0.246 105 Y C 0.958 176.911 175.900 0.088 0.000 1.146 105 Y CA -0.821 57.342 58.100 0.105 0.000 1.230 105 Y CB 0.614 39.190 38.460 0.193 0.000 1.214 105 Y HN -0.111 nan 8.280 nan 0.000 0.526 106 R N 0.000 120.612 120.500 0.186 0.000 2.786 106 R HA 0.000 4.347 4.340 0.012 0.000 0.208 106 R CA 0.000 56.153 56.100 0.089 0.000 0.921 106 R CB 0.000 30.280 30.300 -0.033 0.000 0.687 106 R HN 0.000 nan 8.270 nan 0.000 0.535