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 2gzf_1_A DATA FIRST_RESID 4 DATA SEQUENCE KHSISDYTEA EFLQLVTTIC NADTSSEEEL VKLVTHFEEM TEHPSGSDLI DATA SEQUENCE FYPKEGDDDS PSGIVNTVKQ WRAANGKSGF KQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.538 176.600 -0.103 0.000 0.988 4 K CA 0.000 56.147 56.287 -0.234 0.000 0.838 4 K CB 0.000 32.419 32.500 -0.136 0.000 1.064 5 H N 0.445 119.593 119.070 0.130 0.000 2.654 5 H HA 0.139 4.695 4.556 -0.000 0.000 0.264 5 H C 0.554 175.966 175.328 0.139 0.000 0.954 5 H CA 0.819 56.950 56.048 0.138 0.000 1.199 5 H CB 1.181 30.990 29.762 0.079 0.000 1.446 5 H HN 0.621 nan 8.280 nan 0.000 0.516 6 S N -0.914 114.925 115.700 0.232 0.000 2.596 6 S HA 0.238 4.708 4.470 -0.000 0.000 0.270 6 S C 0.660 175.389 174.600 0.215 0.000 1.155 6 S CA -0.788 57.513 58.200 0.169 0.000 0.827 6 S CB 1.220 64.487 63.200 0.111 0.000 1.130 6 S HN 0.054 nan 8.310 nan 0.000 0.467 7 I N 1.853 122.494 120.570 0.119 0.000 2.567 7 I HA -0.144 4.026 4.170 -0.000 0.000 0.257 7 I C 2.262 178.481 176.117 0.170 0.000 1.184 7 I CA 1.712 63.078 61.300 0.110 0.000 1.451 7 I CB -0.167 37.676 38.000 -0.261 0.000 1.089 7 I HN 0.886 nan 8.210 nan 0.000 0.441 8 S N -0.870 114.883 115.700 0.088 0.000 2.555 8 S HA -0.102 4.368 4.470 -0.000 0.000 0.230 8 S C 1.343 176.025 174.600 0.137 0.000 0.978 8 S CA 0.628 58.884 58.200 0.094 0.000 0.934 8 S CB -0.307 62.913 63.200 0.033 0.000 0.766 8 S HN 0.413 nan 8.310 nan 0.000 0.533 9 D N 0.202 120.693 120.400 0.151 0.000 2.347 9 D HA 0.123 4.763 4.640 -0.000 0.000 0.215 9 D C -0.546 175.769 176.300 0.025 0.000 0.976 9 D CA 0.524 54.560 54.000 0.061 0.000 0.884 9 D CB -0.019 40.778 40.800 -0.006 0.000 0.915 9 D HN 0.503 nan 8.370 nan 0.000 0.526 10 Y N 0.645 121.059 120.300 0.190 0.000 2.341 10 Y HA 0.174 4.724 4.550 -0.000 0.000 0.337 10 Y C 1.151 177.178 175.900 0.212 0.000 1.014 10 Y CA -0.961 57.276 58.100 0.229 0.000 1.111 10 Y CB 1.178 39.861 38.460 0.372 0.000 1.194 10 Y HN -0.256 nan 8.280 nan 0.000 0.462 11 T N -1.411 113.295 114.554 0.254 0.000 2.856 11 T HA 0.032 4.382 4.350 -0.000 0.000 0.306 11 T C 1.162 175.793 174.700 -0.114 0.000 1.062 11 T CA -0.369 61.800 62.100 0.115 0.000 1.083 11 T CB 1.041 69.945 68.868 0.061 0.000 0.984 11 T HN 0.883 nan 8.240 nan 0.000 0.542 12 E N 1.042 120.997 120.200 -0.409 0.000 2.070 12 E HA -0.199 4.151 4.350 -0.000 0.000 0.197 12 E C 2.363 178.747 176.600 -0.359 0.000 1.004 12 E CA 1.351 57.220 56.400 -0.885 0.000 0.805 12 E CB -0.630 28.751 29.700 -0.531 0.000 0.744 12 E HN 0.841 nan 8.360 nan 0.000 0.451 13 A N 0.831 123.561 122.820 -0.150 0.000 1.908 13 A HA -0.251 4.069 4.320 -0.000 0.000 0.218 13 A C 1.920 179.506 177.584 0.002 0.000 1.181 13 A CA 1.822 53.825 52.037 -0.056 0.000 0.627 13 A CB -0.555 18.431 19.000 -0.024 0.000 0.818 13 A HN 0.338 nan 8.150 nan 0.000 0.445 14 E N -1.514 118.730 120.200 0.074 0.000 2.077 14 E HA -0.174 4.176 4.350 -0.000 0.000 0.193 14 E C 1.739 178.494 176.600 0.258 0.000 0.989 14 E CA 1.300 57.826 56.400 0.210 0.000 0.800 14 E CB -0.271 29.622 29.700 0.323 0.000 0.746 14 E HN 0.659 nan 8.360 nan 0.000 0.452 15 F N 1.139 121.085 119.950 -0.006 0.000 2.134 15 F HA -0.172 4.355 4.527 -0.000 0.000 0.299 15 F C 2.075 177.803 175.800 -0.121 0.000 1.097 15 F CA 0.912 58.776 58.000 -0.227 0.000 1.264 15 F CB -0.212 38.595 39.000 -0.322 0.000 1.001 15 F HN 0.015 nan 8.300 nan 0.000 0.479 16 L N 0.630 121.814 121.223 -0.064 0.000 2.079 16 L HA -0.239 4.101 4.340 -0.000 0.000 0.210 16 L C 2.445 179.243 176.870 -0.120 0.000 1.081 16 L CA 2.216 57.000 54.840 -0.093 0.000 0.752 16 L CB -1.176 40.852 42.059 -0.051 0.000 0.896 16 L HN 0.419 nan 8.230 nan 0.000 0.433 17 Q N -1.005 118.752 119.800 -0.072 0.000 2.084 17 Q HA -0.250 4.090 4.340 -0.000 0.000 0.202 17 Q C 2.245 178.194 176.000 -0.086 0.000 0.978 17 Q CA 2.127 57.900 55.803 -0.050 0.000 0.844 17 Q CB -0.340 28.403 28.738 0.007 0.000 0.898 17 Q HN 0.548 nan 8.270 nan 0.000 0.426 18 L N 0.116 121.262 121.223 -0.129 0.000 2.017 18 L HA -0.144 4.196 4.340 -0.000 0.000 0.208 18 L C 2.163 178.885 176.870 -0.246 0.000 1.073 18 L CA 1.620 56.363 54.840 -0.161 0.000 0.745 18 L CB -0.712 41.198 42.059 -0.249 0.000 0.894 18 L HN 0.138 nan 8.230 nan 0.000 0.432 19 V N -0.531 119.155 119.914 -0.379 0.000 2.343 19 V HA -0.284 3.836 4.120 -0.000 0.000 0.247 19 V C 2.505 178.440 176.094 -0.265 0.000 1.051 19 V CA 2.171 64.247 62.300 -0.374 0.000 1.036 19 V CB -1.043 30.570 31.823 -0.350 0.000 0.654 19 V HN 0.573 nan 8.190 nan 0.000 0.451 20 T N -0.417 114.023 114.554 -0.190 0.000 2.684 20 T HA -0.217 4.133 4.350 -0.000 0.000 0.267 20 T C 1.977 176.605 174.700 -0.120 0.000 1.036 20 T CA 2.174 64.192 62.100 -0.137 0.000 1.148 20 T CB -0.418 68.392 68.868 -0.097 0.000 0.863 20 T HN 0.549 nan 8.240 nan 0.000 0.436 21 T N 2.128 116.620 114.554 -0.104 0.000 2.665 21 T HA -0.056 4.294 4.350 -0.000 0.000 0.268 21 T C 1.952 176.603 174.700 -0.082 0.000 1.035 21 T CA 1.161 63.217 62.100 -0.074 0.000 1.151 21 T CB -0.455 68.383 68.868 -0.050 0.000 0.862 21 T HN 0.336 nan 8.240 nan 0.000 0.438 22 I N 0.647 121.141 120.570 -0.126 0.000 2.142 22 I HA -0.182 3.988 4.170 -0.000 0.000 0.240 22 I C 2.698 178.727 176.117 -0.148 0.000 1.078 22 I CA 0.925 62.146 61.300 -0.132 0.000 1.343 22 I CB -0.511 37.344 38.000 -0.242 0.000 1.046 22 I HN 0.319 nan 8.210 nan 0.000 0.405 23 C N 0.940 120.105 119.300 -0.226 0.000 2.411 23 C HA -0.132 4.328 4.460 -0.000 0.000 0.279 23 C C 2.205 177.127 174.990 -0.114 0.000 1.288 23 C CA 0.817 59.703 59.018 -0.221 0.000 1.764 23 C CB -1.416 26.183 27.740 -0.236 0.000 1.974 23 C HN 0.541 nan 8.230 nan 0.000 0.498 24 N N 0.334 118.983 118.700 -0.086 0.000 2.336 24 N HA 0.203 4.943 4.740 -0.000 0.000 0.189 24 N C 0.996 176.490 175.510 -0.027 0.000 1.113 24 N CA 0.872 53.890 53.050 -0.052 0.000 0.858 24 N CB -0.100 38.356 38.487 -0.052 0.000 0.970 24 N HN 0.444 nan 8.380 nan 0.000 0.471 25 A N 1.074 123.885 122.820 -0.016 0.000 2.704 25 A HA -0.229 4.091 4.320 -0.000 0.000 0.299 25 A C 0.294 177.875 177.584 -0.005 0.000 1.507 25 A CA 0.886 52.927 52.037 0.006 0.000 0.776 25 A CB -2.078 16.933 19.000 0.017 0.000 1.027 25 A HN 0.286 nan 8.150 nan 0.000 0.475 26 D N 0.979 121.370 120.400 -0.015 0.000 2.801 26 D HA 0.393 5.033 4.640 -0.000 0.000 0.232 26 D C 0.716 177.010 176.300 -0.009 0.000 1.128 26 D CA 1.148 55.138 54.000 -0.015 0.000 1.003 26 D CB -0.427 40.359 40.800 -0.023 0.000 1.110 26 D HN 0.785 nan 8.370 nan 0.000 0.477 27 T N -3.276 111.276 114.554 -0.004 0.000 2.901 27 T HA 0.376 4.726 4.350 -0.000 0.000 0.293 27 T C 1.040 175.740 174.700 -0.001 0.000 1.084 27 T CA -0.748 61.352 62.100 -0.001 0.000 1.008 27 T CB 1.526 70.397 68.868 0.005 0.000 1.170 27 T HN -0.147 nan 8.240 nan 0.000 0.509 28 S N 0.829 116.529 115.700 -0.001 0.000 2.496 28 S HA 0.252 4.722 4.470 -0.000 0.000 0.224 28 S C 0.876 175.476 174.600 -0.001 0.000 0.996 28 S CA 0.224 58.423 58.200 -0.001 0.000 0.927 28 S CB -0.328 62.871 63.200 -0.001 0.000 0.774 28 S HN 1.135 nan 8.310 nan 0.000 0.524 29 S N -0.333 115.367 115.700 0.001 0.000 2.570 29 S HA 0.437 4.907 4.470 -0.000 0.000 0.270 29 S C 0.159 174.760 174.600 0.002 0.000 1.149 29 S CA -0.844 57.357 58.200 0.001 0.000 0.837 29 S CB 1.691 64.892 63.200 0.002 0.000 1.124 29 S HN 0.089 nan 8.310 nan 0.000 0.465 30 E N 0.691 120.891 120.200 -0.001 0.000 2.118 30 E HA -0.209 4.141 4.350 -0.000 0.000 0.195 30 E C 1.215 177.818 176.600 0.004 0.000 0.992 30 E CA 1.781 58.180 56.400 -0.002 0.000 0.804 30 E CB -0.164 29.530 29.700 -0.010 0.000 0.741 30 E HN 0.742 nan 8.360 nan 0.000 0.458 31 E N 0.670 120.873 120.200 0.005 0.000 2.085 31 E HA -0.223 4.126 4.350 -0.000 0.000 0.194 31 E C 1.877 178.488 176.600 0.017 0.000 0.994 31 E CA 1.457 57.864 56.400 0.010 0.000 0.801 31 E CB -0.104 29.602 29.700 0.009 0.000 0.743 31 E HN 0.333 nan 8.360 nan 0.000 0.453 32 E N -0.071 120.137 120.200 0.015 0.000 2.077 32 E HA -0.211 4.139 4.350 -0.000 0.000 0.193 32 E C 1.932 178.549 176.600 0.028 0.000 0.989 32 E CA 0.824 57.235 56.400 0.018 0.000 0.800 32 E CB -0.048 29.658 29.700 0.011 0.000 0.746 32 E HN 0.143 nan 8.360 nan 0.000 0.452 33 L N 0.205 121.444 121.223 0.027 0.000 2.017 33 L HA -0.145 4.195 4.340 -0.000 0.000 0.208 33 L C 2.230 179.135 176.870 0.058 0.000 1.073 33 L CA 1.352 56.216 54.840 0.040 0.000 0.745 33 L CB -0.451 41.629 42.059 0.035 0.000 0.894 33 L HN 0.041 nan 8.230 nan 0.000 0.432 34 V N -0.343 119.597 119.914 0.043 0.000 2.407 34 V HA -0.317 3.803 4.120 -0.000 0.000 0.248 34 V C 2.577 178.718 176.094 0.078 0.000 1.055 34 V CA 2.056 64.386 62.300 0.051 0.000 1.049 34 V CB -0.730 31.109 31.823 0.026 0.000 0.662 34 V HN 0.452 nan 8.190 nan 0.000 0.455 35 K N -0.222 120.220 120.400 0.070 0.000 2.057 35 K HA -0.099 4.220 4.320 -0.000 0.000 0.207 35 K C 2.098 178.777 176.600 0.131 0.000 1.049 35 K CA 1.307 57.645 56.287 0.086 0.000 0.931 35 K CB -0.299 32.235 32.500 0.056 0.000 0.714 35 K HN 0.356 nan 8.250 nan 0.000 0.440 36 L N 0.425 121.718 121.223 0.117 0.000 2.046 36 L HA -0.202 4.138 4.340 -0.000 0.000 0.208 36 L C 2.302 179.302 176.870 0.217 0.000 1.077 36 L CA 0.927 55.862 54.840 0.159 0.000 0.747 36 L CB -0.461 41.653 42.059 0.092 0.000 0.896 36 L HN 0.013 nan 8.230 nan 0.000 0.432 37 V N -0.626 119.391 119.914 0.172 0.000 2.343 37 V HA -0.279 3.841 4.120 -0.000 0.000 0.247 37 V C 2.560 178.814 176.094 0.268 0.000 1.051 37 V CA 2.320 64.741 62.300 0.202 0.000 1.036 37 V CB -0.676 31.266 31.823 0.199 0.000 0.654 37 V HN 0.476 nan 8.190 nan 0.000 0.451 38 T N -1.033 113.648 114.554 0.212 0.000 2.684 38 T HA -0.286 4.064 4.350 -0.000 0.000 0.267 38 T C 1.866 176.702 174.700 0.226 0.000 1.036 38 T CA 2.228 64.443 62.100 0.193 0.000 1.148 38 T CB -0.397 68.559 68.868 0.148 0.000 0.863 38 T HN 0.712 nan 8.240 nan 0.000 0.436 39 H N 0.433 119.601 119.070 0.164 0.000 2.319 39 H HA -0.080 4.476 4.556 -0.000 0.000 0.299 39 H C 1.922 177.376 175.328 0.210 0.000 1.092 39 H CA 1.829 57.981 56.048 0.173 0.000 1.302 39 H CB -0.674 29.188 29.762 0.167 0.000 1.373 39 H HN 0.394 nan 8.280 nan 0.000 0.497 40 F N 1.498 121.457 119.950 0.017 0.000 2.091 40 F HA -0.204 4.323 4.527 0.000 0.000 0.299 40 F C 2.202 178.011 175.800 0.014 0.000 1.103 40 F CA 2.176 60.163 58.000 -0.021 0.000 1.228 40 F CB -0.227 38.765 39.000 -0.014 0.000 0.984 40 F HN 0.311 nan 8.300 nan 0.000 0.477 41 E N -0.097 120.181 120.200 0.130 0.000 2.106 41 E HA -0.214 4.136 4.350 -0.000 0.000 0.192 41 E C 2.071 178.623 176.600 -0.079 0.000 0.984 41 E CA 1.480 57.884 56.400 0.006 0.000 0.806 41 E CB -0.259 29.521 29.700 0.134 0.000 0.750 41 E HN 0.611 nan 8.360 nan 0.000 0.458 42 E N 0.085 120.265 120.200 -0.034 0.000 2.106 42 E HA -0.154 4.196 4.350 -0.000 0.000 0.192 42 E C 2.051 178.598 176.600 -0.088 0.000 0.984 42 E CA 0.845 57.228 56.400 -0.029 0.000 0.806 42 E CB 0.073 29.798 29.700 0.041 0.000 0.750 42 E HN 0.199 nan 8.360 nan 0.000 0.458 43 M N 0.353 119.841 119.600 -0.187 0.000 2.099 43 M HA -0.104 4.375 4.480 -0.000 0.000 0.262 43 M C 2.717 178.883 176.300 -0.223 0.000 1.067 43 M CA 1.835 57.028 55.300 -0.178 0.000 1.124 43 M CB -1.503 30.993 32.600 -0.174 0.000 1.353 43 M HN 0.211 nan 8.290 nan 0.000 0.410 44 T N -1.918 112.431 114.554 -0.342 0.000 2.867 44 T HA -0.096 4.253 4.350 -0.000 0.000 0.268 44 T C 0.795 175.410 174.700 -0.141 0.000 1.057 44 T CA 1.271 63.175 62.100 -0.327 0.000 1.136 44 T CB -0.351 68.220 68.868 -0.496 0.000 0.874 44 T HN 0.569 nan 8.240 nan 0.000 0.466 45 E N -0.382 119.739 120.200 -0.131 0.000 3.170 45 E HA -0.262 4.088 4.350 -0.000 0.000 0.284 45 E C -0.005 176.471 176.600 -0.206 0.000 0.967 45 E CA 0.633 56.999 56.400 -0.056 0.000 0.919 45 E CB -2.360 27.384 29.700 0.074 0.000 1.469 45 E HN 0.896 nan 8.360 nan 0.000 0.444 46 H N 0.076 118.833 119.070 -0.521 0.000 2.683 46 H HA 0.092 4.647 4.556 -0.000 0.000 0.339 46 H C -1.443 173.559 175.328 -0.544 0.000 1.081 46 H CA -1.468 53.992 56.048 -0.979 0.000 1.432 46 H CB 1.051 30.305 29.762 -0.846 0.000 1.462 46 H HN -0.202 nan 8.280 nan 0.000 0.557 47 P HA -0.163 nan 4.420 nan 0.000 0.217 47 P C 0.910 178.221 177.300 0.019 0.000 1.148 47 P CA 1.344 64.347 63.100 -0.163 0.000 0.828 47 P CB 0.322 31.910 31.700 -0.186 0.000 0.783 48 S N -1.658 114.166 115.700 0.207 0.000 2.522 48 S HA 0.202 4.672 4.470 -0.000 0.000 0.227 48 S C 1.476 176.120 174.600 0.073 0.000 0.986 48 S CA 0.661 58.924 58.200 0.106 0.000 0.929 48 S CB -0.889 62.330 63.200 0.032 0.000 0.769 48 S HN 0.415 nan 8.310 nan 0.000 0.529 49 G N 2.125 110.968 108.800 0.072 0.000 2.614 49 G HA2 -0.404 3.555 3.960 -0.000 0.000 0.303 49 G HA3 -0.404 3.555 3.960 -0.000 0.000 0.303 49 G C 1.097 176.127 174.900 0.217 0.000 1.270 49 G CA 0.835 46.007 45.100 0.121 0.000 0.988 49 G HN 0.898 nan 8.290 nan 0.000 0.551 50 S N 0.168 116.013 115.700 0.242 0.000 2.507 50 S HA -0.030 4.440 4.470 -0.000 0.000 0.235 50 S C 1.539 176.315 174.600 0.293 0.000 0.988 50 S CA 1.858 60.235 58.200 0.295 0.000 0.944 50 S CB -0.101 63.314 63.200 0.359 0.000 0.762 50 S HN 0.557 nan 8.310 nan 0.000 0.526 51 D N 2.151 122.692 120.400 0.235 0.000 2.221 51 D HA -0.022 4.618 4.640 -0.000 0.000 0.204 51 D C 1.763 178.126 176.300 0.106 0.000 0.982 51 D CA 0.719 54.868 54.000 0.249 0.000 0.857 51 D CB -0.398 40.507 40.800 0.175 0.000 0.934 51 D HN 0.421 nan 8.370 nan 0.000 0.475 52 L N 0.085 121.318 121.223 0.017 0.000 2.083 52 L HA -0.138 4.202 4.340 -0.000 0.000 0.209 52 L C 2.318 179.083 176.870 -0.175 0.000 1.083 52 L CA 0.845 55.640 54.840 -0.076 0.000 0.752 52 L CB -0.259 41.784 42.059 -0.027 0.000 0.899 52 L HN 0.070 nan 8.230 nan 0.000 0.433 53 I N -1.782 118.593 120.570 -0.324 0.000 2.480 53 I HA -0.179 3.991 4.170 -0.000 0.000 0.251 53 I C 1.725 177.386 176.117 -0.761 0.000 1.124 53 I CA 1.305 62.178 61.300 -0.711 0.000 1.444 53 I CB 0.055 37.359 38.000 -1.160 0.000 1.098 53 I HN 0.093 nan 8.210 nan 0.000 0.428 54 F N -1.576 118.278 119.950 -0.160 0.000 2.712 54 F HA 0.167 4.694 4.527 -0.000 0.000 0.297 54 F C 0.082 175.465 175.800 -0.694 0.000 1.114 54 F CA -0.130 57.660 58.000 -0.350 0.000 1.305 54 F CB 0.528 39.376 39.000 -0.254 0.000 1.086 54 F HN -0.146 nan 8.300 nan 0.000 0.599 55 Y N 1.592 121.948 120.300 0.093 0.000 2.497 55 Y HA 0.307 4.857 4.550 -0.001 0.000 0.333 55 Y C -2.504 173.403 175.900 0.012 0.000 1.046 55 Y CA -2.980 55.152 58.100 0.054 0.000 1.160 55 Y CB -0.172 38.326 38.460 0.063 0.000 1.123 55 Y HN -0.203 nan 8.280 nan 0.000 0.638 56 P HA 0.039 nan 4.420 nan 0.000 0.269 56 P C -0.357 176.973 177.300 0.050 0.000 1.209 56 P CA -0.130 62.980 63.100 0.017 0.000 0.776 56 P CB 1.323 33.007 31.700 -0.027 0.000 0.876 57 K N 1.725 122.151 120.400 0.043 0.000 2.295 57 K HA 0.094 4.414 4.320 -0.000 0.000 0.270 57 K C 0.456 177.078 176.600 0.037 0.000 1.011 57 K CA -0.214 56.103 56.287 0.049 0.000 0.953 57 K CB 0.346 32.877 32.500 0.052 0.000 0.956 57 K HN 0.443 nan 8.250 nan 0.000 0.477 58 E N 0.246 120.469 120.200 0.037 0.000 2.558 58 E HA -0.106 4.244 4.350 -0.000 0.000 0.255 58 E C 0.921 177.537 176.600 0.026 0.000 0.968 58 E CA 0.941 57.358 56.400 0.029 0.000 0.939 58 E CB 0.210 29.927 29.700 0.028 0.000 0.921 58 E HN 0.867 nan 8.360 nan 0.000 0.477 59 G N 3.508 112.319 108.800 0.019 0.000 2.241 59 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.244 59 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.244 59 G C -0.078 174.832 174.900 0.017 0.000 0.998 59 G CA 0.030 45.140 45.100 0.018 0.000 0.621 59 G HN 0.575 nan 8.290 nan 0.000 0.519 60 D N 1.362 121.772 120.400 0.017 0.000 2.389 60 D HA 0.446 5.086 4.640 -0.000 0.000 0.247 60 D C 0.004 176.302 176.300 -0.003 0.000 1.128 60 D CA -0.083 53.925 54.000 0.013 0.000 0.884 60 D CB 1.117 41.924 40.800 0.011 0.000 1.194 60 D HN 0.205 nan 8.370 nan 0.000 0.441 61 D N 1.169 121.568 120.400 -0.002 0.000 2.336 61 D HA 0.012 4.651 4.640 -0.000 0.000 0.249 61 D C 0.066 176.346 176.300 -0.035 0.000 1.213 61 D CA -0.482 53.509 54.000 -0.014 0.000 0.870 61 D CB 0.561 41.359 40.800 -0.003 0.000 1.076 61 D HN 0.251 nan 8.370 nan 0.000 0.483 62 D N 1.228 121.592 120.400 -0.059 0.000 2.342 62 D HA -0.026 4.614 4.640 -0.000 0.000 0.221 62 D C 0.321 176.551 176.300 -0.117 0.000 1.101 62 D CA -0.394 53.545 54.000 -0.101 0.000 0.837 62 D CB -0.455 40.268 40.800 -0.128 0.000 0.938 62 D HN 0.186 nan 8.370 nan 0.000 0.508 63 S N -0.173 115.477 115.700 -0.082 0.000 2.584 63 S HA 0.189 4.658 4.470 -0.000 0.000 0.270 63 S C -1.504 173.043 174.600 -0.089 0.000 1.346 63 S CA -0.830 57.321 58.200 -0.082 0.000 1.018 63 S CB 1.447 64.615 63.200 -0.053 0.000 0.899 63 S HN -0.198 nan 8.310 nan 0.000 0.542 64 P HA -0.153 nan 4.420 nan 0.000 0.216 64 P C 1.894 179.168 177.300 -0.044 0.000 1.153 64 P CA 1.939 64.979 63.100 -0.099 0.000 0.858 64 P CB -0.233 31.405 31.700 -0.103 0.000 0.789 65 S N -1.206 114.478 115.700 -0.026 0.000 2.383 65 S HA -0.074 4.396 4.470 -0.000 0.000 0.227 65 S C 2.326 176.943 174.600 0.028 0.000 1.026 65 S CA 1.336 59.540 58.200 0.006 0.000 0.981 65 S CB -1.934 61.267 63.200 0.001 0.000 0.818 65 S HN 0.200 nan 8.310 nan 0.000 0.472 66 G N 1.974 110.779 108.800 0.008 0.000 2.418 66 G HA2 -0.069 3.891 3.960 -0.000 0.000 0.217 66 G HA3 -0.069 3.891 3.960 -0.000 0.000 0.217 66 G C 1.420 176.343 174.900 0.039 0.000 1.158 66 G CA 0.986 46.096 45.100 0.018 0.000 0.771 66 G HN 0.564 nan 8.290 nan 0.000 0.545 67 I N 0.294 120.878 120.570 0.023 0.000 2.179 67 I HA -0.153 4.017 4.170 -0.000 0.000 0.242 67 I C 2.800 179.030 176.117 0.188 0.000 1.088 67 I CA 0.446 61.783 61.300 0.062 0.000 1.357 67 I CB -0.303 37.686 38.000 -0.018 0.000 1.051 67 I HN 0.022 nan 8.210 nan 0.000 0.409 68 V N 1.451 121.489 119.914 0.207 0.000 2.282 68 V HA -0.365 3.755 4.120 -0.000 0.000 0.249 68 V C 2.360 178.620 176.094 0.277 0.000 1.057 68 V CA 2.455 64.954 62.300 0.333 0.000 1.032 68 V CB -1.022 30.956 31.823 0.258 0.000 0.645 68 V HN 0.599 nan 8.190 nan 0.000 0.447 69 N N -0.106 118.701 118.700 0.178 0.000 2.104 69 N HA -0.209 4.531 4.740 -0.000 0.000 0.190 69 N C 1.779 177.383 175.510 0.157 0.000 1.024 69 N CA 2.271 55.412 53.050 0.152 0.000 0.853 69 N CB -0.138 38.409 38.487 0.101 0.000 1.008 69 N HN 0.504 nan 8.380 nan 0.000 0.424 70 T N 0.845 115.486 114.554 0.145 0.000 2.708 70 T HA -0.069 4.280 4.350 -0.000 0.000 0.266 70 T C 2.055 176.882 174.700 0.212 0.000 1.037 70 T CA 1.246 63.436 62.100 0.150 0.000 1.146 70 T CB -0.257 68.663 68.868 0.085 0.000 0.865 70 T HN 0.060 nan 8.240 nan 0.000 0.435 71 V N 1.389 121.425 119.914 0.203 0.000 2.295 71 V HA -0.172 3.947 4.120 -0.000 0.000 0.246 71 V C 2.509 178.695 176.094 0.154 0.000 1.049 71 V CA 1.717 64.136 62.300 0.197 0.000 1.024 71 V CB -0.513 31.411 31.823 0.167 0.000 0.648 71 V HN 0.431 nan 8.190 nan 0.000 0.447 72 K N -0.223 120.263 120.400 0.144 0.000 2.032 72 K HA -0.269 4.051 4.320 -0.000 0.000 0.209 72 K C 2.397 179.033 176.600 0.060 0.000 1.048 72 K CA 2.146 58.475 56.287 0.070 0.000 0.927 72 K CB -0.232 32.410 32.500 0.237 0.000 0.712 72 K HN 0.559 nan 8.250 nan 0.000 0.441 73 Q N -0.035 119.837 119.800 0.120 0.000 2.119 73 Q HA -0.187 4.153 4.340 -0.000 0.000 0.201 73 Q C 1.572 177.631 176.000 0.098 0.000 0.972 73 Q CA 1.766 57.625 55.803 0.093 0.000 0.847 73 Q CB -1.232 27.572 28.738 0.108 0.000 0.903 73 Q HN 0.702 nan 8.270 nan 0.000 0.433 74 W N 0.872 122.186 121.300 0.023 0.000 2.379 74 W HA -0.095 4.565 4.660 0.000 0.000 0.307 74 W C 2.341 178.825 176.519 -0.059 0.000 1.200 74 W CA 1.607 58.959 57.345 0.012 0.000 1.297 74 W CB 0.195 29.727 29.460 0.120 0.000 1.140 74 W HN 0.305 nan 8.180 nan 0.000 0.507 75 R N -0.019 120.497 120.500 0.026 0.000 2.081 75 R HA -0.132 4.208 4.340 -0.000 0.000 0.235 75 R C 2.397 178.519 176.300 -0.295 0.000 1.131 75 R CA 1.543 57.519 56.100 -0.208 0.000 0.960 75 R CB -0.998 29.228 30.300 -0.123 0.000 0.856 75 R HN 0.255 nan 8.270 nan 0.000 0.436 76 A N 1.265 123.969 122.820 -0.193 0.000 1.902 76 A HA -0.115 4.205 4.320 -0.000 0.000 0.217 76 A C 2.316 179.777 177.584 -0.205 0.000 1.181 76 A CA 1.765 53.703 52.037 -0.164 0.000 0.623 76 A CB -0.564 18.382 19.000 -0.090 0.000 0.818 76 A HN 0.400 nan 8.150 nan 0.000 0.443 77 A N -0.836 121.837 122.820 -0.245 0.000 2.119 77 A HA -0.018 4.302 4.320 -0.000 0.000 0.217 77 A C 1.381 178.748 177.584 -0.362 0.000 1.153 77 A CA 1.055 52.941 52.037 -0.252 0.000 0.692 77 A CB -0.252 18.626 19.000 -0.203 0.000 0.799 77 A HN 0.552 nan 8.150 nan 0.000 0.458 78 N N -0.906 117.458 118.700 -0.559 0.000 2.338 78 N HA 0.240 4.980 4.740 -0.000 0.000 0.251 78 N C 0.742 175.979 175.510 -0.455 0.000 1.199 78 N CA 0.651 53.321 53.050 -0.634 0.000 0.879 78 N CB 0.889 38.642 38.487 -1.223 0.000 1.159 78 N HN 0.509 nan 8.380 nan 0.000 0.514 79 G N 1.188 109.799 108.800 -0.315 0.000 2.148 79 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.254 79 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.254 79 G C 0.078 174.864 174.900 -0.191 0.000 0.981 79 G CA 0.262 45.235 45.100 -0.212 0.000 0.670 79 G HN 0.140 nan 8.290 nan 0.000 0.528 80 K N 1.021 121.280 120.400 -0.235 0.000 2.098 80 K HA 0.593 4.913 4.320 -0.000 0.000 0.258 80 K C 0.998 177.504 176.600 -0.158 0.000 0.973 80 K CA 0.114 56.293 56.287 -0.180 0.000 0.898 80 K CB 1.472 33.859 32.500 -0.188 0.000 1.057 80 K HN 0.555 nan 8.250 nan 0.000 0.447 81 S N -0.119 115.506 115.700 -0.125 0.000 2.584 81 S HA 0.391 4.861 4.470 -0.000 0.000 0.270 81 S C 0.631 175.122 174.600 -0.181 0.000 1.346 81 S CA -0.446 57.683 58.200 -0.118 0.000 1.018 81 S CB 0.969 64.122 63.200 -0.078 0.000 0.899 81 S HN 0.641 nan 8.310 nan 0.000 0.542 82 G N 0.077 108.772 108.800 -0.175 0.000 2.795 82 G HA2 0.613 4.573 3.960 -0.000 0.000 0.267 82 G HA3 0.613 4.573 3.960 -0.000 0.000 0.267 82 G C -0.637 174.119 174.900 -0.240 0.000 1.362 82 G CA -1.401 43.523 45.100 -0.292 0.000 1.048 82 G HN 0.641 nan 8.290 nan 0.000 0.547 83 F N 0.006 119.932 119.950 -0.040 0.000 2.539 83 F HA 0.224 4.751 4.527 -0.000 0.000 0.340 83 F C 1.210 177.024 175.800 0.024 0.000 1.185 83 F CA -0.084 57.914 58.000 -0.003 0.000 1.333 83 F CB 0.770 39.775 39.000 0.007 0.000 1.152 83 F HN 0.228 nan 8.300 nan 0.000 0.602 84 K N 2.550 123.118 120.400 0.280 0.000 2.451 84 K HA 0.127 4.447 4.320 -0.000 0.000 0.280 84 K C -0.574 176.108 176.600 0.137 0.000 1.020 84 K CA 0.205 56.588 56.287 0.161 0.000 1.008 84 K CB 0.267 32.849 32.500 0.135 0.000 0.917 84 K HN 0.709 nan 8.250 nan 0.000 0.478 85 Q N 0.000 119.855 119.800 0.092 0.000 2.315 85 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 85 Q CA 0.000 55.844 55.803 0.069 0.000 1.022 85 Q CB 0.000 28.774 28.738 0.060 0.000 1.108 85 Q HN 0.000 nan 8.270 nan 0.000 0.481