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 2g0i_1_A DATA FIRST_RESID 0 DATA SEQUENCE SXIQATFIRR KGILESVELT GHAXSGEYGF DIVCAAVSTL SXNLVNALEV DATA SEQUENCE LADCTVSLQX DEFDGGYXKI DLSYITNKSD EKVQLLFEAF LLGITNLAEN DATA SEQUENCE SPEFVTAKIX TQ 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.189 174.600 -0.685 0.000 1.055 0 S CA 0.000 57.767 58.200 -0.722 0.000 1.107 0 S CB 0.000 62.880 63.200 -0.534 0.000 0.593 3 Q N 4.404 124.283 119.800 0.132 0.000 2.331 3 Q HA 0.836 5.184 4.340 0.013 0.000 0.267 3 Q C -0.766 175.278 176.000 0.075 0.000 1.006 3 Q CA -0.645 55.219 55.803 0.102 0.000 0.818 3 Q CB 2.938 31.731 28.738 0.092 0.000 1.276 3 Q HN 0.677 nan 8.270 nan 0.000 0.450 4 A N 1.948 124.810 122.820 0.070 0.000 2.343 4 A HA 0.768 5.096 4.320 0.013 0.000 0.316 4 A C -0.767 176.824 177.584 0.011 0.000 1.104 4 A CA -0.569 51.465 52.037 -0.006 0.000 0.768 4 A CB 1.403 20.414 19.000 0.017 0.000 1.213 4 A HN 0.565 nan 8.150 nan 0.000 0.456 5 T N 2.681 117.181 114.554 -0.091 0.000 2.847 5 T HA 0.543 4.901 4.350 0.013 0.000 0.291 5 T C -0.925 173.739 174.700 -0.060 0.000 0.998 5 T CA 0.093 62.201 62.100 0.014 0.000 0.967 5 T CB -0.005 68.886 68.868 0.039 0.000 0.954 5 T HN 0.373 nan 8.240 nan 0.000 0.441 6 F N 2.915 122.901 119.950 0.059 0.000 2.422 6 F HA 0.607 5.141 4.527 0.012 0.000 0.333 6 F C 0.255 176.055 175.800 -0.000 0.000 1.095 6 F CA -1.262 56.762 58.000 0.041 0.000 1.038 6 F CB 1.098 40.097 39.000 -0.003 0.000 1.156 6 F HN 0.217 nan 8.300 nan 0.000 0.483 7 I N 3.110 123.772 120.570 0.153 0.000 2.406 7 I HA 0.368 4.546 4.170 0.013 0.000 0.290 7 I C -0.347 175.777 176.117 0.012 0.000 0.999 7 I CA -0.702 60.641 61.300 0.072 0.000 1.124 7 I CB 1.631 39.664 38.000 0.055 0.000 1.289 7 I HN 0.604 nan 8.210 nan 0.000 0.441 8 R N 6.586 127.079 120.500 -0.012 0.000 2.387 8 R HA 0.621 4.969 4.340 0.013 0.000 0.314 8 R C -0.921 175.357 176.300 -0.036 0.000 0.958 8 R CA -0.636 55.431 56.100 -0.055 0.000 0.846 8 R CB 1.415 31.672 30.300 -0.072 0.000 1.147 8 R HN 0.609 nan 8.270 nan 0.000 0.447 9 R N 3.559 124.034 120.500 -0.040 0.000 2.513 9 R HA 0.212 4.560 4.340 0.013 0.000 0.301 9 R C -0.573 175.708 176.300 -0.032 0.000 0.968 9 R CA -0.997 55.085 56.100 -0.031 0.000 0.872 9 R CB 1.731 32.011 30.300 -0.032 0.000 1.177 9 R HN 0.579 nan 8.270 nan 0.000 0.444 10 K N 1.118 121.502 120.400 -0.027 0.000 3.035 10 K HA -0.261 4.067 4.320 0.013 0.000 0.262 10 K C 0.811 177.395 176.600 -0.027 0.000 1.024 10 K CA 1.094 57.366 56.287 -0.024 0.000 0.748 10 K CB -1.627 30.860 32.500 -0.022 0.000 1.247 10 K HN 1.202 nan 8.250 nan 0.000 0.482 11 G N -0.816 107.964 108.800 -0.033 0.000 2.253 11 G HA2 -0.345 3.623 3.960 0.013 0.000 0.251 11 G HA3 -0.345 3.623 3.960 0.013 0.000 0.251 11 G C 0.300 175.171 174.900 -0.049 0.000 0.998 11 G CA 0.245 45.322 45.100 -0.038 0.000 0.621 11 G HN 0.780 nan 8.290 nan 0.000 0.524 12 I N -0.730 119.812 120.570 -0.048 0.000 2.437 12 I HA 0.760 4.938 4.170 0.013 0.000 0.298 12 I C 0.525 176.579 176.117 -0.105 0.000 0.984 12 I CA -1.435 59.830 61.300 -0.058 0.000 1.214 12 I CB 1.325 39.312 38.000 -0.023 0.000 1.365 12 I HN -0.025 nan 8.210 nan 0.000 0.469 13 L N 5.417 126.522 121.223 -0.195 0.000 2.410 13 L HA 0.228 4.576 4.340 0.013 0.000 0.273 13 L C 0.971 177.682 176.870 -0.265 0.000 1.144 13 L CA 0.445 55.030 54.840 -0.426 0.000 0.863 13 L CB 0.585 42.039 42.059 -1.007 0.000 1.140 13 L HN 0.798 nan 8.230 nan 0.000 0.463 14 E N 0.911 121.036 120.200 -0.125 0.000 2.364 14 E HA 0.086 4.444 4.350 0.013 0.000 0.203 14 E C -0.064 176.689 176.600 0.255 0.000 0.888 14 E CA 0.217 56.673 56.400 0.093 0.000 0.989 14 E CB 1.034 30.751 29.700 0.029 0.000 0.985 14 E HN 0.700 nan 8.360 nan 0.000 0.499 15 S N -0.207 115.626 115.700 0.221 0.000 2.550 15 S HA 0.554 5.032 4.470 0.013 0.000 0.270 15 S C -1.172 173.599 174.600 0.285 0.000 1.145 15 S CA -0.872 57.498 58.200 0.284 0.000 0.852 15 S CB 2.474 65.758 63.200 0.141 0.000 1.119 15 S HN -0.034 nan 8.310 nan 0.000 0.465 16 V N 0.987 121.015 119.914 0.190 0.000 2.709 16 V HA 0.695 4.824 4.120 0.013 0.000 0.308 16 V C -1.144 174.855 176.094 -0.158 0.000 1.062 16 V CA -0.417 61.817 62.300 -0.110 0.000 0.901 16 V CB 1.641 33.317 31.823 -0.245 0.000 1.003 16 V HN 1.099 nan 8.190 nan 0.000 0.425 17 E N 5.173 125.262 120.200 -0.185 0.000 2.158 17 E HA 0.638 4.996 4.350 0.013 0.000 0.271 17 E C -1.825 174.666 176.600 -0.182 0.000 0.911 17 E CA -0.663 55.623 56.400 -0.190 0.000 0.767 17 E CB 1.694 31.361 29.700 -0.055 0.000 1.120 17 E HN 0.673 nan 8.360 nan 0.000 0.405 18 L N 3.213 124.300 121.223 -0.226 0.000 2.365 18 L HA 0.500 4.848 4.340 0.013 0.000 0.273 18 L C -0.135 176.721 176.870 -0.023 0.000 1.000 18 L CA -0.530 54.257 54.840 -0.088 0.000 0.819 18 L CB 2.149 44.182 42.059 -0.043 0.000 1.284 18 L HN 0.581 nan 8.230 nan 0.000 0.418 19 T N -1.708 112.897 114.554 0.084 0.000 2.893 19 T HA 0.721 5.079 4.350 0.013 0.000 0.291 19 T C 0.578 175.368 174.700 0.150 0.000 1.028 19 T CA -0.057 62.134 62.100 0.151 0.000 0.995 19 T CB 1.915 70.889 68.868 0.177 0.000 1.051 19 T HN 0.992 nan 8.240 nan 0.000 0.470 20 G N 1.579 110.457 108.800 0.131 0.000 2.195 20 G HA2 -0.326 3.642 3.960 0.013 0.000 0.224 20 G HA3 -0.326 3.642 3.960 0.013 0.000 0.224 20 G C 0.906 175.909 174.900 0.173 0.000 0.990 20 G CA 0.759 45.956 45.100 0.163 0.000 0.639 20 G HN 1.333 nan 8.290 nan 0.000 0.514 21 H N 0.663 119.791 119.070 0.096 0.000 2.489 21 H HA 0.388 4.952 4.556 0.014 0.000 0.295 21 H C 1.217 176.556 175.328 0.018 0.000 1.082 21 H CA 1.789 57.849 56.048 0.021 0.000 1.295 21 H CB -0.130 29.626 29.762 -0.010 0.000 1.380 21 H HN 1.052 nan 8.280 nan 0.000 0.548 25 G N 2.040 110.947 108.800 0.179 0.000 2.619 25 G HA2 0.624 4.592 3.960 0.013 0.000 0.305 25 G HA3 0.624 4.592 3.960 0.013 0.000 0.305 25 G C -1.026 173.947 174.900 0.122 0.000 1.330 25 G CA -0.768 44.386 45.100 0.089 0.000 0.789 25 G HN 0.684 nan 8.290 nan 0.000 0.487 26 E N -0.973 119.302 120.200 0.124 0.000 2.435 26 E HA 0.089 4.448 4.350 0.013 0.000 0.256 26 E C 0.892 177.574 176.600 0.137 0.000 1.245 26 E CA -0.368 56.123 56.400 0.151 0.000 0.989 26 E CB 0.731 30.552 29.700 0.202 0.000 0.983 26 E HN 0.470 nan 8.360 nan 0.000 0.480 27 Y N 1.201 121.526 120.300 0.042 0.000 2.069 27 Y HA -0.233 4.326 4.550 0.014 0.000 0.278 27 Y C 2.317 178.197 175.900 -0.033 0.000 1.175 27 Y CA 2.556 60.662 58.100 0.010 0.000 1.134 27 Y CB -0.828 37.646 38.460 0.024 0.000 0.965 27 Y HN 0.696 nan 8.280 nan 0.000 0.498 28 G N -0.767 108.088 108.800 0.092 0.000 2.469 28 G HA2 -0.352 3.616 3.960 0.013 0.000 0.220 28 G HA3 -0.352 3.616 3.960 0.013 0.000 0.220 28 G C 1.590 176.167 174.900 -0.538 0.000 1.136 28 G CA 1.001 46.090 45.100 -0.019 0.000 0.759 28 G HN 0.524 nan 8.290 nan 0.000 0.562 29 F N 1.827 121.229 119.950 -0.913 0.000 2.206 29 F HA 0.060 4.595 4.527 0.013 0.000 0.298 29 F C 2.139 177.620 175.800 -0.532 0.000 1.090 29 F CA 1.228 58.579 58.000 -1.081 0.000 1.323 29 F CB -0.103 38.439 39.000 -0.764 0.000 1.028 29 F HN 0.061 nan 8.300 nan 0.000 0.492 30 D N 0.552 120.689 120.400 -0.438 0.000 2.158 30 D HA -0.202 4.446 4.640 0.013 0.000 0.197 30 D C 2.459 178.471 176.300 -0.481 0.000 0.995 30 D CA 1.333 55.074 54.000 -0.431 0.000 0.846 30 D CB -0.233 40.385 40.800 -0.302 0.000 0.941 30 D HN 0.228 nan 8.370 nan 0.000 0.456 31 I N 0.417 120.671 120.570 -0.526 0.000 2.233 31 I HA -0.160 4.018 4.170 0.013 0.000 0.243 31 I C 2.495 178.421 176.117 -0.318 0.000 1.093 31 I CA 0.592 61.646 61.300 -0.409 0.000 1.380 31 I CB -0.954 36.811 38.000 -0.391 0.000 1.067 31 I HN -0.072 nan 8.210 nan 0.000 0.413 32 V N 0.491 120.183 119.914 -0.369 0.000 2.332 32 V HA -0.340 3.788 4.120 0.013 0.000 0.248 32 V C 2.831 178.712 176.094 -0.355 0.000 1.055 32 V CA 1.884 64.010 62.300 -0.291 0.000 1.038 32 V CB -0.693 30.988 31.823 -0.238 0.000 0.651 32 V HN 0.588 nan 8.190 nan 0.000 0.450 33 C N 0.307 119.249 119.300 -0.596 0.000 2.413 33 C HA -0.137 4.331 4.460 0.013 0.000 0.276 33 C C 3.080 177.921 174.990 -0.250 0.000 1.248 33 C CA 0.924 59.646 59.018 -0.492 0.000 1.742 33 C CB -1.256 26.082 27.740 -0.671 0.000 2.017 33 C HN 0.593 nan 8.230 nan 0.000 0.481 34 A N 0.412 123.089 122.820 -0.237 0.000 1.908 34 A HA 0.064 4.392 4.320 0.013 0.000 0.218 34 A C 2.502 180.025 177.584 -0.101 0.000 1.181 34 A CA 2.393 54.342 52.037 -0.147 0.000 0.627 34 A CB -1.236 17.674 19.000 -0.150 0.000 0.818 34 A HN 0.871 nan 8.150 nan 0.000 0.445 35 A N -0.653 122.103 122.820 -0.107 0.000 1.877 35 A HA -0.025 4.303 4.320 0.013 0.000 0.216 35 A C 2.252 179.820 177.584 -0.026 0.000 1.186 35 A CA 1.921 53.923 52.037 -0.057 0.000 0.620 35 A CB -0.956 18.012 19.000 -0.054 0.000 0.822 35 A HN 0.414 nan 8.150 nan 0.000 0.443 36 V N -0.312 119.579 119.914 -0.039 0.000 2.358 36 V HA -0.191 3.937 4.120 0.013 0.000 0.246 36 V C 2.782 178.902 176.094 0.042 0.000 1.047 36 V CA 2.257 64.567 62.300 0.018 0.000 1.035 36 V CB -0.764 31.062 31.823 0.006 0.000 0.658 36 V HN 0.552 nan 8.190 nan 0.000 0.452 37 S N -0.208 115.482 115.700 -0.017 0.000 2.368 37 S HA -0.200 4.278 4.470 0.013 0.000 0.225 37 S C 2.095 176.679 174.600 -0.026 0.000 1.030 37 S CA 1.958 60.134 58.200 -0.041 0.000 0.999 37 S CB -0.412 62.755 63.200 -0.054 0.000 0.844 37 S HN 0.691 nan 8.310 nan 0.000 0.459 38 T N 2.861 117.407 114.554 -0.013 0.000 2.708 38 T HA 0.004 4.362 4.350 0.013 0.000 0.266 38 T C 1.769 176.490 174.700 0.036 0.000 1.037 38 T CA 1.037 63.136 62.100 -0.003 0.000 1.146 38 T CB -0.444 68.420 68.868 -0.007 0.000 0.865 38 T HN 0.238 nan 8.240 nan 0.000 0.435 39 L N 0.685 121.968 121.223 0.100 0.000 2.056 39 L HA -0.032 4.316 4.340 0.013 0.000 0.207 39 L C 1.746 178.769 176.870 0.254 0.000 1.078 39 L CA 0.445 55.421 54.840 0.227 0.000 0.749 39 L CB -0.509 41.718 42.059 0.279 0.000 0.901 39 L HN 0.154 nan 8.230 nan 0.000 0.433 43 L N 1.370 122.500 121.223 -0.155 0.000 2.012 43 L HA 0.089 4.438 4.340 0.013 0.000 0.210 43 L C 1.615 178.324 176.870 -0.269 0.000 1.073 43 L CA 1.880 56.562 54.840 -0.262 0.000 0.748 43 L CB -0.728 40.987 42.059 -0.574 0.000 0.891 43 L HN 0.137 nan 8.230 nan 0.000 0.431 44 V N 0.344 120.092 119.914 -0.278 0.000 2.295 44 V HA -0.274 3.854 4.120 0.013 0.000 0.246 44 V C 2.430 178.434 176.094 -0.151 0.000 1.049 44 V CA 1.961 64.125 62.300 -0.227 0.000 1.024 44 V CB -0.914 30.783 31.823 -0.210 0.000 0.648 44 V HN 0.524 nan 8.190 nan 0.000 0.447 45 N N 0.574 119.200 118.700 -0.123 0.000 2.106 45 N HA -0.095 4.653 4.740 0.013 0.000 0.188 45 N C 1.894 177.362 175.510 -0.070 0.000 1.029 45 N CA 1.703 54.703 53.050 -0.084 0.000 0.848 45 N CB -0.543 37.904 38.487 -0.068 0.000 1.007 45 N HN 0.478 nan 8.380 nan 0.000 0.423 46 A N 1.344 124.121 122.820 -0.071 0.000 1.933 46 A HA -0.035 4.293 4.320 0.013 0.000 0.218 46 A C 2.415 179.965 177.584 -0.056 0.000 1.175 46 A CA 0.799 52.805 52.037 -0.051 0.000 0.628 46 A CB -0.711 18.267 19.000 -0.037 0.000 0.814 46 A HN 0.192 nan 8.150 nan 0.000 0.444 47 L N -0.742 120.429 121.223 -0.087 0.000 1.989 47 L HA -0.236 4.112 4.340 0.013 0.000 0.211 47 L C 3.237 180.072 176.870 -0.059 0.000 1.071 47 L CA 2.055 56.846 54.840 -0.082 0.000 0.749 47 L CB -0.929 41.052 42.059 -0.129 0.000 0.890 47 L HN 0.620 nan 8.230 nan 0.000 0.431 48 E N -0.251 119.910 120.200 -0.065 0.000 2.031 48 E HA -0.169 4.189 4.350 0.013 0.000 0.193 48 E C 2.126 178.705 176.600 -0.035 0.000 0.994 48 E CA 1.934 58.305 56.400 -0.048 0.000 0.800 48 E CB -1.104 28.564 29.700 -0.053 0.000 0.752 48 E HN 0.290 nan 8.360 nan 0.000 0.447 49 V N 0.102 119.995 119.914 -0.035 0.000 2.379 49 V HA -0.069 4.059 4.120 0.013 0.000 0.245 49 V C 2.512 178.594 176.094 -0.019 0.000 1.044 49 V CA 1.729 64.014 62.300 -0.025 0.000 1.036 49 V CB -0.175 31.633 31.823 -0.026 0.000 0.664 49 V HN 0.511 nan 8.190 nan 0.000 0.453 50 L N -0.958 120.253 121.223 -0.020 0.000 2.642 50 L HA 0.385 4.733 4.340 0.013 0.000 0.233 50 L C 1.830 178.695 176.870 -0.008 0.000 1.077 50 L CA 0.785 55.618 54.840 -0.012 0.000 0.879 50 L CB -0.006 42.047 42.059 -0.010 0.000 1.151 50 L HN 0.252 nan 8.230 nan 0.000 0.495 51 A N -1.388 121.425 122.820 -0.012 0.000 2.538 51 A HA 0.149 4.477 4.320 0.013 0.000 0.269 51 A C 0.411 177.992 177.584 -0.005 0.000 1.231 51 A CA -0.070 51.964 52.037 -0.005 0.000 0.948 51 A CB 0.080 19.079 19.000 -0.002 0.000 1.110 51 A HN 0.281 nan 8.150 nan 0.000 0.529 52 D N -1.240 119.154 120.400 -0.010 0.000 2.689 52 D HA -0.192 4.456 4.640 0.013 0.000 0.237 52 D C -0.481 175.814 176.300 -0.008 0.000 1.148 52 D CA 0.992 54.987 54.000 -0.008 0.000 0.656 52 D CB -1.773 39.026 40.800 -0.003 0.000 1.050 52 D HN 0.416 nan 8.370 nan 0.000 0.426 53 C N 1.517 120.807 119.300 -0.016 0.000 2.346 53 C HA 0.630 5.098 4.460 0.013 0.000 0.326 53 C C 0.400 175.373 174.990 -0.028 0.000 1.224 53 C CA -0.160 58.848 59.018 -0.016 0.000 1.408 53 C CB 0.589 28.318 27.740 -0.018 0.000 2.089 53 C HN 0.471 nan 8.230 nan 0.000 0.456 54 T N 4.935 119.479 114.554 -0.017 0.000 2.799 54 T HA 0.396 4.754 4.350 0.013 0.000 0.296 54 T C -0.198 174.487 174.700 -0.026 0.000 0.947 54 T CA 0.249 62.336 62.100 -0.021 0.000 1.141 54 T CB 0.112 68.975 68.868 -0.008 0.000 0.891 54 T HN 0.643 nan 8.240 nan 0.000 0.533 55 V N 5.236 125.122 119.914 -0.047 0.000 2.532 55 V HA 0.503 4.631 4.120 0.013 0.000 0.295 55 V C 0.428 176.497 176.094 -0.041 0.000 1.041 55 V CA -0.613 61.651 62.300 -0.060 0.000 0.926 55 V CB 2.025 33.776 31.823 -0.120 0.000 0.992 55 V HN 0.990 nan 8.190 nan 0.000 0.457 56 S N 5.022 120.710 115.700 -0.021 0.000 2.513 56 S HA 0.645 5.123 4.470 0.013 0.000 0.276 56 S C -0.947 173.631 174.600 -0.036 0.000 1.254 56 S CA -0.425 57.768 58.200 -0.011 0.000 1.053 56 S CB 0.590 63.806 63.200 0.027 0.000 0.958 56 S HN 0.572 nan 8.310 nan 0.000 0.491 57 L N 5.156 126.356 121.223 -0.039 0.000 2.476 57 L HA 0.535 4.883 4.340 0.013 0.000 0.269 57 L C -0.759 176.096 176.870 -0.025 0.000 0.965 57 L CA -0.046 54.758 54.840 -0.061 0.000 0.845 57 L CB 1.836 43.838 42.059 -0.094 0.000 1.259 57 L HN 0.808 nan 8.230 nan 0.000 0.403 61 E N -0.158 120.098 120.200 0.094 0.000 2.474 61 E HA 0.208 4.566 4.350 0.013 0.000 0.195 61 E C 0.288 176.883 176.600 -0.008 0.000 1.039 61 E CA 0.098 56.513 56.400 0.025 0.000 0.881 61 E CB -0.064 29.653 29.700 0.029 0.000 0.970 61 E HN 0.475 nan 8.360 nan 0.000 0.486 62 F N 1.510 121.472 119.950 0.019 0.000 2.418 62 F HA 0.182 4.717 4.527 0.013 0.000 0.341 62 F C 1.178 176.979 175.800 0.002 0.000 1.120 62 F CA -0.398 57.606 58.000 0.006 0.000 1.232 62 F CB -0.036 nan 39.000 nan 0.000 1.175 62 F HN 0.033 nan 8.300 nan 0.000 0.569 63 D N 1.357 121.755 120.400 -0.004 0.000 2.894 63 D HA -0.095 4.553 4.640 0.013 0.000 0.216 63 D C 1.338 177.639 176.300 0.003 0.000 1.245 63 D CA 1.703 55.701 54.000 -0.002 0.000 0.728 63 D CB -0.987 39.812 40.800 -0.001 0.000 0.924 63 D HN 2.222 nan 8.370 nan 0.000 0.395 64 G N 0.218 109.010 108.800 -0.013 0.000 2.268 64 G HA2 -0.029 3.939 3.960 0.013 0.000 0.240 64 G HA3 -0.029 3.939 3.960 0.013 0.000 0.240 64 G C 0.798 175.649 174.900 -0.082 0.000 1.010 64 G CA 0.698 45.789 45.100 -0.014 0.000 0.618 64 G HN 1.758 nan 8.290 nan 0.000 0.516 65 G N -1.433 107.324 108.800 -0.071 0.000 2.675 65 G HA2 0.402 4.371 3.960 0.013 0.000 0.686 65 G HA3 0.402 4.371 3.960 0.013 0.000 0.686 65 G C -0.703 174.278 174.900 0.136 0.000 1.215 65 G CA 0.253 45.259 45.100 -0.157 0.000 0.777 65 G HN 1.967 nan 8.290 nan 0.000 0.638 69 I N 3.150 123.624 120.570 -0.161 0.000 2.321 69 I HA 0.287 4.465 4.170 0.013 0.000 0.291 69 I C -0.737 175.355 176.117 -0.042 0.000 0.998 69 I CA -0.495 60.711 61.300 -0.157 0.000 1.227 69 I CB 1.467 39.279 38.000 -0.314 0.000 1.368 69 I HN 0.495 nan 8.210 nan 0.000 0.466 70 D N 6.970 127.370 120.400 -0.000 0.000 2.549 70 D HA 0.351 4.999 4.640 0.013 0.000 0.251 70 D C 0.046 176.403 176.300 0.096 0.000 1.153 70 D CA -0.359 53.691 54.000 0.083 0.000 0.861 70 D CB 1.711 42.574 40.800 0.105 0.000 1.207 70 D HN 0.400 nan 8.370 nan 0.000 0.543 71 L N 2.275 123.578 121.223 0.134 0.000 2.667 71 L HA 0.118 4.466 4.340 0.013 0.000 0.232 71 L C 1.873 178.797 176.870 0.091 0.000 1.138 71 L CA -0.118 54.792 54.840 0.117 0.000 0.921 71 L CB 0.105 42.257 42.059 0.155 0.000 1.180 71 L HN 0.226 nan 8.230 nan 0.000 0.487 72 S N -0.094 115.648 115.700 0.070 0.000 2.387 72 S HA -0.184 4.294 4.470 0.013 0.000 0.230 72 S C 1.359 175.796 174.600 -0.270 0.000 1.035 72 S CA 1.631 59.767 58.200 -0.106 0.000 1.014 72 S CB -0.252 62.845 63.200 -0.172 0.000 0.836 72 S HN 0.476 nan 8.310 nan 0.000 0.466 73 Y N 0.317 120.637 120.300 0.033 0.000 2.485 73 Y HA 0.350 4.901 4.550 0.003 0.000 0.260 73 Y C 0.274 176.186 175.900 0.020 0.000 1.173 73 Y CA -0.565 57.550 58.100 0.024 0.000 1.252 73 Y CB 0.290 38.762 38.460 0.019 0.000 1.123 73 Y HN 0.117 nan 8.280 nan 0.000 0.524 74 I N 0.297 120.939 120.570 0.120 0.000 2.395 74 I HA 0.000 4.178 4.170 0.013 0.000 0.289 74 I C 1.645 177.794 176.117 0.053 0.000 1.023 74 I CA 0.211 61.560 61.300 0.082 0.000 1.350 74 I CB 1.298 39.336 38.000 0.064 0.000 1.409 74 I HN 0.072 nan 8.210 nan 0.000 0.507 75 T N 4.551 119.133 114.554 0.047 0.000 2.788 75 T HA -0.134 4.224 4.350 0.013 0.000 0.268 75 T C 1.184 175.900 174.700 0.027 0.000 1.044 75 T CA 1.790 63.911 62.100 0.035 0.000 1.139 75 T CB -0.173 68.713 68.868 0.031 0.000 0.867 75 T HN 0.717 nan 8.240 nan 0.000 0.454 76 N N 0.983 119.699 118.700 0.028 0.000 2.380 76 N HA 0.073 4.821 4.740 0.013 0.000 0.255 76 N C 1.144 176.675 175.510 0.035 0.000 1.158 76 N CA -0.184 52.881 53.050 0.026 0.000 0.878 76 N CB -0.190 38.309 38.487 0.021 0.000 1.138 76 N HN 0.599 nan 8.380 nan 0.000 0.509 77 K N 0.102 120.527 120.400 0.041 0.000 2.160 77 K HA -0.162 4.166 4.320 0.013 0.000 0.206 77 K C 1.146 177.783 176.600 0.062 0.000 1.047 77 K CA 1.839 58.163 56.287 0.062 0.000 0.930 77 K CB -0.291 32.244 32.500 0.059 0.000 0.720 77 K HN 0.224 nan 8.250 nan 0.000 0.450 78 S N 0.066 115.789 115.700 0.038 0.000 2.605 78 S HA 0.055 4.533 4.470 0.013 0.000 0.217 78 S C -0.313 174.306 174.600 0.032 0.000 0.958 78 S CA -0.582 57.637 58.200 0.031 0.000 0.919 78 S CB -0.145 63.064 63.200 0.015 0.000 0.780 78 S HN 0.144 nan 8.310 nan 0.000 0.507 79 D N 2.872 123.293 120.400 0.035 0.000 2.472 79 D HA 0.045 4.693 4.640 0.013 0.000 0.237 79 D C 1.110 177.432 176.300 0.037 0.000 1.141 79 D CA 0.205 54.224 54.000 0.031 0.000 0.875 79 D CB 0.535 41.353 40.800 0.029 0.000 1.192 79 D HN 0.434 nan 8.370 nan 0.000 0.450 80 E N 2.185 122.402 120.200 0.028 0.000 2.085 80 E HA -0.253 4.105 4.350 0.013 0.000 0.194 80 E C 0.995 177.617 176.600 0.037 0.000 0.994 80 E CA 1.214 57.632 56.400 0.029 0.000 0.801 80 E CB 0.238 29.950 29.700 0.020 0.000 0.743 80 E HN 0.344 nan 8.360 nan 0.000 0.453 81 K N -0.041 120.378 120.400 0.032 0.000 2.103 81 K HA -0.061 4.267 4.320 0.013 0.000 0.204 81 K C 2.210 178.838 176.600 0.046 0.000 1.052 81 K CA 1.054 57.360 56.287 0.033 0.000 0.945 81 K CB 0.063 32.575 32.500 0.021 0.000 0.722 81 K HN 0.020 nan 8.250 nan 0.000 0.443 82 V N 1.882 121.827 119.914 0.051 0.000 2.287 82 V HA -0.255 3.873 4.120 0.013 0.000 0.248 82 V C 2.369 178.545 176.094 0.137 0.000 1.053 82 V CA 1.704 64.047 62.300 0.073 0.000 1.027 82 V CB -0.398 31.468 31.823 0.071 0.000 0.646 82 V HN 0.335 nan 8.190 nan 0.000 0.447 83 Q N -0.900 118.976 119.800 0.127 0.000 2.167 83 Q HA -0.112 4.236 4.340 0.013 0.000 0.202 83 Q C 2.163 178.247 176.000 0.140 0.000 0.970 83 Q CA 1.236 57.127 55.803 0.146 0.000 0.855 83 Q CB -0.516 28.269 28.738 0.078 0.000 0.911 83 Q HN 0.568 nan 8.270 nan 0.000 0.438 84 L N 0.358 121.640 121.223 0.099 0.000 2.017 84 L HA -0.130 4.218 4.340 0.013 0.000 0.208 84 L C 2.105 179.045 176.870 0.117 0.000 1.073 84 L CA 1.474 56.366 54.840 0.086 0.000 0.745 84 L CB -0.614 41.478 42.059 0.055 0.000 0.894 84 L HN 0.129 nan 8.230 nan 0.000 0.432 85 L N -1.746 119.547 121.223 0.116 0.000 2.046 85 L HA -0.247 4.101 4.340 0.013 0.000 0.208 85 L C 2.486 179.488 176.870 0.220 0.000 1.077 85 L CA 1.623 56.532 54.840 0.116 0.000 0.747 85 L CB -0.602 41.484 42.059 0.046 0.000 0.896 85 L HN 0.281 nan 8.230 nan 0.000 0.432 86 F N 0.508 120.516 119.950 0.097 0.000 2.146 86 F HA -0.216 4.317 4.527 0.011 0.000 0.298 86 F C 2.705 178.619 175.800 0.189 0.000 1.096 86 F CA 0.787 58.886 58.000 0.165 0.000 1.275 86 F CB 0.202 39.277 39.000 0.125 0.000 1.008 86 F HN 0.074 nan 8.300 nan 0.000 0.480 87 E N 0.513 120.899 120.200 0.309 0.000 2.077 87 E HA -0.231 4.127 4.350 0.013 0.000 0.193 87 E C 2.276 178.947 176.600 0.118 0.000 0.989 87 E CA 1.120 57.595 56.400 0.125 0.000 0.800 87 E CB -0.616 29.114 29.700 0.051 0.000 0.746 87 E HN 0.475 nan 8.360 nan 0.000 0.452 88 A N 0.936 123.848 122.820 0.154 0.000 1.902 88 A HA -0.187 4.141 4.320 0.013 0.000 0.217 88 A C 2.086 179.766 177.584 0.160 0.000 1.181 88 A CA 1.350 53.459 52.037 0.120 0.000 0.623 88 A CB -0.827 18.241 19.000 0.114 0.000 0.818 88 A HN 0.292 nan 8.150 nan 0.000 0.443 89 F N 0.459 120.488 119.950 0.132 0.000 2.095 89 F HA -0.169 4.367 4.527 0.015 0.000 0.298 89 F C 1.837 177.760 175.800 0.204 0.000 1.104 89 F CA 1.798 59.903 58.000 0.174 0.000 1.232 89 F CB -0.456 38.679 39.000 0.225 0.000 0.987 89 F HN 0.209 nan 8.300 nan 0.000 0.475 90 L N 0.148 121.416 121.223 0.075 0.000 2.042 90 L HA -0.154 4.194 4.340 0.013 0.000 0.210 90 L C 2.175 178.859 176.870 -0.310 0.000 1.076 90 L CA 1.687 56.318 54.840 -0.349 0.000 0.749 90 L CB -1.259 40.497 42.059 -0.506 0.000 0.893 90 L HN 0.331 nan 8.230 nan 0.000 0.432 91 L N -0.026 121.101 121.223 -0.160 0.000 2.012 91 L HA -0.040 4.308 4.340 0.013 0.000 0.210 91 L C 2.358 179.158 176.870 -0.117 0.000 1.073 91 L CA 2.184 56.953 54.840 -0.119 0.000 0.748 91 L CB -1.482 40.543 42.059 -0.057 0.000 0.891 91 L HN 0.331 nan 8.230 nan 0.000 0.431 92 G N -0.291 108.438 108.800 -0.119 0.000 2.418 92 G HA2 -0.204 3.764 3.960 0.013 0.000 0.217 92 G HA3 -0.204 3.764 3.960 0.013 0.000 0.217 92 G C 1.530 176.347 174.900 -0.138 0.000 1.158 92 G CA 0.875 45.911 45.100 -0.106 0.000 0.771 92 G HN 0.359 nan 8.290 nan 0.000 0.545 93 I N 1.508 121.931 120.570 -0.244 0.000 2.179 93 I HA -0.122 4.056 4.170 0.013 0.000 0.242 93 I C 2.910 178.984 176.117 -0.072 0.000 1.088 93 I CA 1.508 62.709 61.300 -0.164 0.000 1.357 93 I CB -1.540 36.375 38.000 -0.141 0.000 1.051 93 I HN 0.113 nan 8.210 nan 0.000 0.409 94 T N 0.817 115.302 114.554 -0.114 0.000 2.708 94 T HA -0.211 4.147 4.350 0.013 0.000 0.266 94 T C 1.738 176.408 174.700 -0.049 0.000 1.037 94 T CA 1.941 63.990 62.100 -0.085 0.000 1.146 94 T CB -0.483 68.305 68.868 -0.132 0.000 0.865 94 T HN 0.307 nan 8.240 nan 0.000 0.435 95 N N 0.783 119.452 118.700 -0.053 0.000 2.061 95 N HA -0.072 4.676 4.740 0.013 0.000 0.193 95 N C 1.706 177.211 175.510 -0.007 0.000 1.030 95 N CA 1.200 54.233 53.050 -0.028 0.000 0.856 95 N CB -0.424 38.047 38.487 -0.028 0.000 1.023 95 N HN 0.326 nan 8.380 nan 0.000 0.424 96 L N -0.254 120.966 121.223 -0.005 0.000 2.046 96 L HA -0.088 4.260 4.340 0.013 0.000 0.208 96 L C 2.508 179.406 176.870 0.046 0.000 1.077 96 L CA 1.229 56.084 54.840 0.024 0.000 0.747 96 L CB -0.641 41.430 42.059 0.020 0.000 0.896 96 L HN 0.254 nan 8.230 nan 0.000 0.432 97 A N -0.412 122.430 122.820 0.037 0.000 1.940 97 A HA -0.213 4.115 4.320 0.013 0.000 0.219 97 A C 2.233 179.835 177.584 0.029 0.000 1.176 97 A CA 1.688 53.752 52.037 0.045 0.000 0.631 97 A CB -0.335 18.689 19.000 0.040 0.000 0.814 97 A HN 0.374 nan 8.150 nan 0.000 0.446 98 E N -0.063 120.145 120.200 0.014 0.000 2.112 98 E HA -0.086 4.273 4.350 0.013 0.000 0.190 98 E C 1.462 178.069 176.600 0.011 0.000 0.979 98 E CA 0.902 57.305 56.400 0.006 0.000 0.814 98 E CB -0.335 29.362 29.700 -0.004 0.000 0.762 98 E HN 0.586 nan 8.360 nan 0.000 0.460 99 N N 0.009 118.722 118.700 0.021 0.000 2.368 99 N HA 0.010 4.758 4.740 0.013 0.000 0.176 99 N C 0.258 175.794 175.510 0.042 0.000 1.021 99 N CA 0.427 53.494 53.050 0.028 0.000 0.888 99 N CB 0.451 38.958 38.487 0.033 0.000 0.995 99 N HN -0.149 nan 8.380 nan 0.000 0.437 100 S N 1.044 116.780 115.700 0.061 0.000 2.474 100 S HA 0.234 4.712 4.470 0.013 0.000 0.224 100 S C -1.985 172.649 174.600 0.057 0.000 1.209 100 S CA -0.877 57.377 58.200 0.091 0.000 1.212 100 S CB 1.406 64.739 63.200 0.223 0.000 1.137 100 S HN 0.166 nan 8.310 nan 0.000 0.446 101 P HA -0.167 nan 4.420 nan 0.000 0.222 101 P C 1.456 178.724 177.300 -0.053 0.000 1.147 101 P CA 1.007 64.104 63.100 -0.006 0.000 0.790 101 P CB 0.123 31.812 31.700 -0.018 0.000 0.780 102 E N -0.524 119.568 120.200 -0.180 0.000 2.338 102 E HA -0.138 4.220 4.350 0.013 0.000 0.197 102 E C 0.808 177.212 176.600 -0.328 0.000 1.007 102 E CA 1.087 57.281 56.400 -0.342 0.000 0.849 102 E CB -0.669 28.681 29.700 -0.583 0.000 0.774 102 E HN 0.255 nan 8.360 nan 0.000 0.506 103 F N 0.119 120.128 119.950 0.098 0.000 2.789 103 F HA 0.286 4.821 4.527 0.013 0.000 0.320 103 F C 0.402 176.316 175.800 0.191 0.000 1.079 103 F CA -0.381 57.729 58.000 0.184 0.000 1.205 103 F CB 1.157 40.339 39.000 0.302 0.000 1.046 103 F HN -0.255 nan 8.300 nan 0.000 0.586 104 V N -0.006 120.070 119.914 0.270 0.000 2.686 104 V HA 0.546 4.674 4.120 0.013 0.000 0.306 104 V C -0.488 175.681 176.094 0.125 0.000 1.065 104 V CA -0.618 61.800 62.300 0.196 0.000 0.894 104 V CB 2.049 33.970 31.823 0.163 0.000 1.004 104 V HN -0.011 nan 8.190 nan 0.000 0.424 105 T N 3.452 118.076 114.554 0.115 0.000 2.848 105 T HA 0.790 5.148 4.350 0.013 0.000 0.285 105 T C -0.341 174.420 174.700 0.102 0.000 0.995 105 T CA -0.358 61.796 62.100 0.089 0.000 0.970 105 T CB 1.800 70.713 68.868 0.075 0.000 0.976 105 T HN 1.000 nan 8.240 nan 0.000 0.441 106 A N 3.312 126.193 122.820 0.101 0.000 2.342 106 A HA 0.794 5.122 4.320 0.013 0.000 0.323 106 A C -0.586 177.075 177.584 0.129 0.000 1.125 106 A CA -0.881 51.245 52.037 0.147 0.000 0.785 106 A CB 0.972 20.067 19.000 0.157 0.000 1.221 106 A HN 0.735 nan 8.150 nan 0.000 0.463 107 K N 2.257 122.759 120.400 0.170 0.000 2.376 107 K HA 0.649 4.977 4.320 0.013 0.000 0.257 107 K C -1.207 175.515 176.600 0.204 0.000 0.939 107 K CA -0.270 56.100 56.287 0.138 0.000 0.809 107 K CB 2.034 34.596 32.500 0.104 0.000 1.121 107 K HN 0.640 nan 8.250 nan 0.000 0.425 111 Q N 0.000 119.798 119.800 -0.003 0.000 2.315 111 Q HA 0.000 4.348 4.340 0.013 0.000 0.214 111 Q CA 0.000 55.802 55.803 -0.001 0.000 1.022 111 Q CB 0.000 28.740 28.738 0.004 0.000 1.108 111 Q HN 0.000 nan 8.270 nan 0.000 0.481