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 2g58_1_A DATA FIRST_RESID 1 DATA SEQUENCE SLLEFGKMIL EETGXKLAIP SYSSYGCYCG WGGKGTPKDA TDRCCFVHDc DATA SEQUENCE cYGNLPXXDX cXXXXXNPKS DRYKYKRVNG AIVCEKXGTS cENRICEcDK DATA SEQUENCE AAAICFRQNL NTYSKKYMLY PDXFLCKGEL KXc 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.692 174.600 0.153 0.000 1.055 1 S CA 0.000 58.211 58.200 0.019 0.000 1.107 1 S CB 0.000 63.178 63.200 -0.037 0.000 0.593 2 L N 1.318 122.656 121.223 0.192 0.000 2.042 2 L HA 0.167 4.484 4.340 -0.038 0.000 0.210 2 L C 2.124 179.144 176.870 0.250 0.000 1.076 2 L CA 1.698 56.718 54.840 0.299 0.000 0.749 2 L CB -1.008 41.201 42.059 0.250 0.000 0.893 2 L HN 0.819 nan 8.230 nan 0.000 0.432 3 L N -0.918 120.393 121.223 0.147 0.000 2.046 3 L HA -0.220 4.098 4.340 -0.038 0.000 0.208 3 L C 2.492 179.432 176.870 0.117 0.000 1.077 3 L CA 1.456 56.362 54.840 0.109 0.000 0.747 3 L CB -0.444 41.653 42.059 0.064 0.000 0.896 3 L HN 0.353 nan 8.230 nan 0.000 0.432 4 E N -0.567 119.691 120.200 0.097 0.000 2.077 4 E HA -0.249 4.078 4.350 -0.038 0.000 0.193 4 E C 1.991 178.762 176.600 0.286 0.000 0.989 4 E CA 1.180 57.648 56.400 0.114 0.000 0.800 4 E CB -0.158 29.447 29.700 -0.158 0.000 0.746 4 E HN 0.303 nan 8.360 nan 0.000 0.452 5 F N 1.380 121.426 119.950 0.159 0.000 2.126 5 F HA -0.089 4.422 4.527 -0.026 0.000 0.299 5 F C 2.129 177.997 175.800 0.113 0.000 1.096 5 F CA 1.734 59.837 58.000 0.172 0.000 1.255 5 F CB -0.858 38.272 39.000 0.217 0.000 0.997 5 F HN -0.037 nan 8.300 nan 0.000 0.479 6 G N -0.056 108.783 108.800 0.066 0.000 2.422 6 G HA2 -0.325 3.612 3.960 -0.038 0.000 0.218 6 G HA3 -0.325 3.612 3.960 -0.038 0.000 0.218 6 G C 1.793 176.684 174.900 -0.016 0.000 1.146 6 G CA 0.887 45.948 45.100 -0.065 0.000 0.769 6 G HN 0.439 nan 8.290 nan 0.000 0.547 7 K N -0.306 120.137 120.400 0.071 0.000 2.057 7 K HA 0.065 4.362 4.320 -0.038 0.000 0.206 7 K C 2.411 179.080 176.600 0.116 0.000 1.050 7 K CA 1.079 57.423 56.287 0.096 0.000 0.935 7 K CB -0.255 32.327 32.500 0.137 0.000 0.715 7 K HN 0.315 nan 8.250 nan 0.000 0.439 8 M N 0.843 120.532 119.600 0.149 0.000 2.117 8 M HA -0.155 4.302 4.480 -0.038 0.000 0.262 8 M C 1.865 178.170 176.300 0.009 0.000 1.065 8 M CA 1.518 56.882 55.300 0.106 0.000 1.114 8 M CB -0.067 32.576 32.600 0.071 0.000 1.361 8 M HN 0.203 nan 8.290 nan 0.000 0.408 9 I N 0.047 120.560 120.570 -0.095 0.000 2.179 9 I HA -0.316 3.832 4.170 -0.038 0.000 0.242 9 I C 2.298 178.370 176.117 -0.075 0.000 1.088 9 I CA 0.923 62.126 61.300 -0.162 0.000 1.357 9 I CB -0.487 37.287 38.000 -0.376 0.000 1.051 9 I HN 0.358 nan 8.210 nan 0.000 0.409 10 L N 0.917 122.116 121.223 -0.040 0.000 2.046 10 L HA -0.209 4.108 4.340 -0.038 0.000 0.208 10 L C 2.327 179.204 176.870 0.011 0.000 1.077 10 L CA 1.890 56.725 54.840 -0.007 0.000 0.747 10 L CB -0.642 41.420 42.059 0.005 0.000 0.896 10 L HN 0.188 nan 8.230 nan 0.000 0.432 11 E N -0.704 119.517 120.200 0.035 0.000 2.085 11 E HA -0.288 4.039 4.350 -0.038 0.000 0.194 11 E C 2.081 178.703 176.600 0.037 0.000 0.994 11 E CA 1.549 57.980 56.400 0.052 0.000 0.801 11 E CB -0.027 29.732 29.700 0.099 0.000 0.743 11 E HN 0.513 nan 8.360 nan 0.000 0.453 12 E N -0.640 119.575 120.200 0.026 0.000 2.112 12 E HA -0.091 4.236 4.350 -0.038 0.000 0.190 12 E C 1.968 178.578 176.600 0.016 0.000 0.979 12 E CA 1.676 58.089 56.400 0.021 0.000 0.814 12 E CB 0.218 29.925 29.700 0.013 0.000 0.762 12 E HN 0.323 nan 8.360 nan 0.000 0.460 13 T N -3.847 110.711 114.554 0.007 0.000 2.969 13 T HA 0.437 4.764 4.350 -0.038 0.000 0.250 13 T C 0.999 175.690 174.700 -0.014 0.000 1.021 13 T CA 0.326 62.429 62.100 0.005 0.000 1.003 13 T CB 0.363 69.245 68.868 0.023 0.000 1.040 13 T HN 0.304 nan 8.240 nan 0.000 0.492 17 L N 2.403 123.611 121.223 -0.024 0.000 2.455 17 L HA 0.100 4.418 4.340 -0.038 0.000 0.272 17 L C 1.600 178.487 176.870 0.028 0.000 1.174 17 L CA 0.133 54.973 54.840 -0.001 0.000 0.869 17 L CB 0.840 42.896 42.059 -0.005 0.000 1.130 17 L HN 0.974 nan 8.230 nan 0.000 0.474 18 A N 5.392 128.230 122.820 0.031 0.000 1.877 18 A HA -0.030 4.267 4.320 -0.038 0.000 0.216 18 A C 1.024 178.653 177.584 0.075 0.000 1.186 18 A CA 1.078 53.147 52.037 0.052 0.000 0.620 18 A CB -0.377 18.590 19.000 -0.055 0.000 0.822 18 A HN 0.627 nan 8.150 nan 0.000 0.443 19 I N 0.771 121.374 120.570 0.055 0.000 2.297 19 I HA 0.217 4.364 4.170 -0.038 0.000 0.291 19 I C -1.735 174.401 176.117 0.032 0.000 1.033 19 I CA -1.439 59.895 61.300 0.057 0.000 1.253 19 I CB 1.752 39.789 38.000 0.061 0.000 1.396 19 I HN 0.172 nan 8.210 nan 0.000 0.476 20 P HA 0.179 nan 4.420 nan 0.000 0.282 20 P C 0.907 178.225 177.300 0.031 0.000 1.327 20 P CA 0.080 63.202 63.100 0.036 0.000 0.949 20 P CB 0.825 32.541 31.700 0.027 0.000 1.445 21 S N -0.633 115.048 115.700 -0.032 0.000 2.428 21 S HA -0.025 4.422 4.470 -0.038 0.000 0.230 21 S C 0.849 175.273 174.600 -0.292 0.000 1.014 21 S CA 1.028 59.129 58.200 -0.165 0.000 0.957 21 S CB -0.526 62.424 63.200 -0.417 0.000 0.784 21 S HN 0.248 nan 8.310 nan 0.000 0.499 22 Y N 0.087 120.377 120.300 -0.016 0.000 2.563 22 Y HA 0.223 4.752 4.550 -0.035 0.000 0.250 22 Y C 2.130 178.066 175.900 0.061 0.000 1.126 22 Y CA -0.091 57.955 58.100 -0.090 0.000 1.231 22 Y CB 0.109 38.314 38.460 -0.424 0.000 1.288 22 Y HN 0.237 nan 8.280 nan 0.000 0.537 23 S N -1.808 114.018 115.700 0.209 0.000 2.527 23 S HA 0.024 4.471 4.470 -0.038 0.000 0.222 23 S C 1.248 175.990 174.600 0.238 0.000 0.985 23 S CA 0.725 59.058 58.200 0.222 0.000 0.921 23 S CB 0.130 63.431 63.200 0.168 0.000 0.772 23 S HN 0.125 nan 8.310 nan 0.000 0.529 24 S N -0.084 115.749 115.700 0.222 0.000 2.825 24 S HA 0.338 4.785 4.470 -0.038 0.000 0.242 24 S C -1.024 173.714 174.600 0.230 0.000 0.980 24 S CA -0.772 57.550 58.200 0.204 0.000 1.107 24 S CB -0.171 63.095 63.200 0.111 0.000 1.172 24 S HN 0.518 nan 8.310 nan 0.000 0.483 25 Y N 1.824 122.200 120.300 0.127 0.000 2.326 25 Y HA 0.541 5.069 4.550 -0.038 0.000 0.337 25 Y C 0.950 176.889 175.900 0.066 0.000 1.023 25 Y CA 1.106 59.249 58.100 0.072 0.000 1.143 25 Y CB 0.660 39.130 38.460 0.016 0.000 1.183 25 Y HN 0.566 nan 8.280 nan 0.000 0.485 26 G N 3.226 111.913 108.800 -0.188 0.000 2.578 26 G HA2 -0.333 3.604 3.960 -0.038 0.000 0.275 26 G HA3 -0.333 3.604 3.960 -0.038 0.000 0.275 26 G C 0.836 175.735 174.900 -0.002 0.000 1.271 26 G CA -0.046 44.855 45.100 -0.332 0.000 0.941 26 G HN 0.868 nan 8.290 nan 0.000 0.564 27 C N -1.626 117.653 119.300 -0.034 0.000 2.485 27 C HA 0.320 4.757 4.460 -0.038 0.000 0.277 27 C C 2.075 176.889 174.990 -0.293 0.000 1.376 27 C CA 1.572 60.519 59.018 -0.119 0.000 1.759 27 C CB -1.114 26.486 27.740 -0.233 0.000 1.970 27 C HN 0.499 nan 8.230 nan 0.000 0.509 28 Y N -1.380 119.047 120.300 0.212 0.000 2.432 28 Y HA 0.271 4.799 4.550 -0.037 0.000 0.252 28 Y C 1.338 177.395 175.900 0.262 0.000 1.097 28 Y CA -0.424 57.814 58.100 0.231 0.000 1.250 28 Y CB -0.132 38.480 38.460 0.253 0.000 1.245 28 Y HN 0.136 nan 8.280 nan 0.000 0.522 29 C N 1.120 120.667 119.300 0.411 0.000 2.527 29 C HA 0.515 4.953 4.460 -0.038 0.000 0.396 29 C C 1.878 177.100 174.990 0.387 0.000 1.289 29 C CA 0.398 59.667 59.018 0.418 0.000 2.047 29 C CB 0.127 28.131 27.740 0.440 0.000 2.568 29 C HN 0.930 nan 8.230 nan 0.000 0.573 30 G N 1.620 110.653 108.800 0.388 0.000 2.412 30 G HA2 -0.295 3.643 3.960 -0.038 0.000 0.252 30 G HA3 -0.295 3.643 3.960 -0.038 0.000 0.252 30 G C -0.271 174.924 174.900 0.492 0.000 1.038 30 G CA 0.932 46.267 45.100 0.393 0.000 0.628 30 G HN 0.732 nan 8.290 nan 0.000 0.531 31 W N -0.475 120.927 121.300 0.169 0.000 3.363 31 W HA 0.549 5.190 4.660 -0.032 0.000 0.306 31 W C 0.185 176.750 176.519 0.077 0.000 1.253 31 W CA 0.900 58.316 57.345 0.119 0.000 1.195 31 W CB 1.537 31.053 29.460 0.094 0.000 1.366 31 W HN 1.432 nan 8.180 nan 0.000 0.551 32 G N 0.742 109.550 108.800 0.013 0.000 2.528 32 G HA2 0.413 4.350 3.960 -0.038 0.000 0.681 32 G HA3 0.413 4.350 3.960 -0.038 0.000 0.681 32 G C -0.175 174.662 174.900 -0.105 0.000 1.340 32 G CA -0.264 44.816 45.100 -0.034 0.000 0.855 32 G HN 1.335 nan 8.290 nan 0.000 0.649 33 G N 0.237 108.981 108.800 -0.093 0.000 3.829 33 G HA2 0.580 4.517 3.960 -0.038 0.000 0.279 33 G HA3 0.580 4.517 3.960 -0.038 0.000 0.279 33 G C 0.301 175.289 174.900 0.146 0.000 1.008 33 G CA 0.748 45.891 45.100 0.071 0.000 0.840 33 G HN 1.035 nan 8.290 nan 0.000 0.474 34 K N -0.570 119.806 120.400 -0.041 0.000 2.509 34 K HA 0.791 5.088 4.320 -0.038 0.000 0.266 34 K C -0.162 176.437 176.600 -0.003 0.000 0.987 34 K CA -0.540 55.792 56.287 0.075 0.000 0.868 34 K CB 2.379 34.912 32.500 0.056 0.000 1.421 34 K HN 0.888 nan 8.250 nan 0.000 0.444 35 G N 0.362 109.247 108.800 0.141 0.000 2.587 35 G HA2 -0.080 3.858 3.960 -0.038 0.000 0.686 35 G HA3 -0.080 3.858 3.960 -0.038 0.000 0.686 35 G C -1.135 173.895 174.900 0.217 0.000 1.236 35 G CA -0.872 44.298 45.100 0.118 0.000 0.820 35 G HN 0.569 nan 8.290 nan 0.000 0.645 36 T N 3.741 118.353 114.554 0.098 0.000 2.761 36 T HA 0.533 4.860 4.350 -0.038 0.000 0.296 36 T C -1.933 172.796 174.700 0.049 0.000 0.934 36 T CA -0.359 61.760 62.100 0.033 0.000 1.091 36 T CB 1.228 70.082 68.868 -0.024 0.000 0.896 36 T HN 0.475 nan 8.240 nan 0.000 0.515 37 P HA 0.058 nan 4.420 nan 0.000 0.265 37 P C 0.758 177.989 177.300 -0.115 0.000 1.187 37 P CA -0.269 62.866 63.100 0.059 0.000 0.766 37 P CB 0.610 32.288 31.700 -0.037 0.000 0.820 38 K N 1.608 121.844 120.400 -0.274 0.000 2.217 38 K HA -0.010 4.287 4.320 -0.038 0.000 0.202 38 K C 0.648 177.029 176.600 -0.365 0.000 1.051 38 K CA 1.442 57.400 56.287 -0.548 0.000 0.952 38 K CB -0.473 31.193 32.500 -1.390 0.000 0.736 38 K HN 0.691 nan 8.250 nan 0.000 0.453 39 D N -3.437 116.849 120.400 -0.190 0.000 2.738 39 D HA 0.211 4.828 4.640 -0.038 0.000 0.308 39 D C 0.472 176.791 176.300 0.032 0.000 1.311 39 D CA -0.030 53.950 54.000 -0.034 0.000 0.799 39 D CB 0.163 41.000 40.800 0.060 0.000 1.332 39 D HN -0.158 nan 8.370 nan 0.000 0.441 40 A N -0.125 122.734 122.820 0.065 0.000 1.908 40 A HA -0.125 4.172 4.320 -0.038 0.000 0.218 40 A C 1.948 179.607 177.584 0.125 0.000 1.181 40 A CA 2.748 54.831 52.037 0.076 0.000 0.627 40 A CB -1.345 17.700 19.000 0.075 0.000 0.818 40 A HN 0.633 nan 8.150 nan 0.000 0.445 41 T N -0.320 114.334 114.554 0.168 0.000 2.684 41 T HA -0.160 4.168 4.350 -0.038 0.000 0.267 41 T C 1.738 176.594 174.700 0.260 0.000 1.036 41 T CA 1.710 63.941 62.100 0.219 0.000 1.148 41 T CB -0.416 68.465 68.868 0.021 0.000 0.863 41 T HN 0.568 nan 8.240 nan 0.000 0.436 42 D N 0.671 121.222 120.400 0.251 0.000 2.144 42 D HA -0.046 4.571 4.640 -0.038 0.000 0.199 42 D C 2.343 178.787 176.300 0.241 0.000 0.984 42 D CA 0.893 55.069 54.000 0.294 0.000 0.834 42 D CB -0.068 40.844 40.800 0.187 0.000 0.955 42 D HN 0.274 nan 8.370 nan 0.000 0.465 43 R N -0.374 120.205 120.500 0.132 0.000 2.120 43 R HA -0.090 4.227 4.340 -0.038 0.000 0.234 43 R C 2.562 178.930 176.300 0.113 0.000 1.123 43 R CA 0.922 57.071 56.100 0.081 0.000 0.975 43 R CB -0.807 29.494 30.300 0.001 0.000 0.866 43 R HN 0.288 nan 8.270 nan 0.000 0.446 44 C N 0.230 119.594 119.300 0.107 0.000 2.398 44 C HA -0.205 4.232 4.460 -0.038 0.000 0.276 44 C C 2.801 177.808 174.990 0.027 0.000 1.222 44 C CA 0.878 59.896 59.018 -0.000 0.000 1.746 44 C CB -0.920 26.767 27.740 -0.088 0.000 2.039 44 C HN 0.640 nan 8.230 nan 0.000 0.470 45 C N -0.359 119.067 119.300 0.211 0.000 2.464 45 C HA 0.056 4.493 4.460 -0.038 0.000 0.278 45 C C 2.251 177.355 174.990 0.189 0.000 1.375 45 C CA 0.732 59.908 59.018 0.263 0.000 1.761 45 C CB -1.871 26.125 27.740 0.426 0.000 1.944 45 C HN 0.737 nan 8.230 nan 0.000 0.509 46 F N 1.698 121.631 119.950 -0.028 0.000 2.069 46 F HA -0.169 4.340 4.527 -0.031 0.000 0.298 46 F C 2.203 177.884 175.800 -0.199 0.000 1.113 46 F CA 1.962 59.761 58.000 -0.336 0.000 1.214 46 F CB -0.471 38.157 39.000 -0.620 0.000 0.978 46 F HN 0.024 nan 8.300 nan 0.000 0.474 47 V N 0.375 120.267 119.914 -0.036 0.000 2.343 47 V HA -0.329 3.768 4.120 -0.038 0.000 0.247 47 V C 2.556 178.535 176.094 -0.192 0.000 1.051 47 V CA 2.301 64.533 62.300 -0.112 0.000 1.036 47 V CB -1.087 30.730 31.823 -0.009 0.000 0.654 47 V HN 0.542 nan 8.190 nan 0.000 0.451 48 H N 0.141 119.048 119.070 -0.271 0.000 2.353 48 H HA -0.179 4.359 4.556 -0.031 0.000 0.300 48 H C 2.091 177.134 175.328 -0.476 0.000 1.090 48 H CA 1.930 57.737 56.048 -0.400 0.000 1.327 48 H CB 0.113 29.638 29.762 -0.395 0.000 1.383 48 H HN 0.418 nan 8.280 nan 0.000 0.508 49 D N 0.141 120.329 120.400 -0.354 0.000 2.117 49 D HA -0.136 4.481 4.640 -0.038 0.000 0.197 49 D C 2.545 178.642 176.300 -0.339 0.000 0.987 49 D CA 1.113 54.913 54.000 -0.333 0.000 0.829 49 D CB -0.780 39.918 40.800 -0.169 0.000 0.961 49 D HN 0.375 nan 8.370 nan 0.000 0.460 50 c N 0.319 118.660 118.600 -0.431 0.000 2.413 50 c HA -0.152 4.396 4.570 -0.038 0.000 0.276 50 c C 3.044 176.999 174.090 -0.226 0.000 1.248 50 c CA 0.140 56.261 56.329 -0.345 0.000 1.742 50 c CB -1.027 41.248 42.510 -0.393 0.000 2.017 50 c HN 0.487 nan 8.230 nan 0.000 0.481 51 c N -0.189 118.260 118.600 -0.252 0.000 2.432 51 c HA -0.125 4.422 4.570 -0.038 0.000 0.277 51 c C 2.679 176.721 174.090 -0.080 0.000 1.249 51 c CA 0.994 57.214 56.329 -0.182 0.000 1.725 51 c CB -1.473 40.901 42.510 -0.228 0.000 2.028 51 c HN 0.647 nan 8.230 nan 0.000 0.477 52 Y N 1.189 121.280 120.300 -0.349 0.000 2.224 52 Y HA 0.029 4.549 4.550 -0.049 0.000 0.289 52 Y C 2.731 178.513 175.900 -0.198 0.000 1.146 52 Y CA 1.306 59.233 58.100 -0.289 0.000 1.182 52 Y CB -1.583 36.679 38.460 -0.329 0.000 0.983 52 Y HN 0.434 nan 8.280 nan 0.000 0.524 53 G N -0.452 108.331 108.800 -0.028 0.000 2.470 53 G HA2 -0.319 3.619 3.960 -0.038 0.000 0.220 53 G HA3 -0.319 3.619 3.960 -0.038 0.000 0.220 53 G C 1.509 176.372 174.900 -0.062 0.000 1.121 53 G CA 0.970 46.034 45.100 -0.060 0.000 0.766 53 G HN 0.400 nan 8.290 nan 0.000 0.553 54 N N -0.114 118.547 118.700 -0.065 0.000 2.461 54 N HA 0.066 4.783 4.740 -0.038 0.000 0.188 54 N C 0.792 176.268 175.510 -0.057 0.000 1.134 54 N CA 0.138 53.152 53.050 -0.060 0.000 0.878 54 N CB -0.142 38.307 38.487 -0.064 0.000 0.972 54 N HN 0.224 nan 8.380 nan 0.000 0.456 55 L N 1.310 122.495 121.223 -0.063 0.000 2.935 55 L HA 0.449 4.766 4.340 -0.038 0.000 0.243 55 L C -2.182 174.640 176.870 -0.079 0.000 1.313 55 L CA -1.670 53.125 54.840 -0.076 0.000 0.969 55 L CB 0.646 42.643 42.059 -0.102 0.000 1.320 55 L HN -0.019 nan 8.230 nan 0.000 0.511 68 P HA -0.063 nan 4.420 nan 0.000 0.220 68 P C 1.177 178.336 177.300 -0.235 0.000 1.148 68 P CA 1.060 63.870 63.100 -0.483 0.000 0.803 68 P CB 0.584 31.435 31.700 -1.415 0.000 0.782 69 K N -0.169 120.151 120.400 -0.134 0.000 2.211 69 K HA -0.028 4.270 4.320 -0.038 0.000 0.203 69 K C 1.974 178.588 176.600 0.025 0.000 1.050 69 K CA 1.825 58.122 56.287 0.016 0.000 0.945 69 K CB -0.153 32.374 32.500 0.046 0.000 0.732 69 K HN 0.275 nan 8.250 nan 0.000 0.451 70 S N -0.614 115.078 115.700 -0.013 0.000 2.575 70 S HA 0.013 4.460 4.470 -0.038 0.000 0.230 70 S C 0.388 174.978 174.600 -0.017 0.000 1.062 70 S CA -0.418 57.779 58.200 -0.004 0.000 0.913 70 S CB 0.178 63.376 63.200 -0.004 0.000 0.837 70 S HN 0.030 nan 8.310 nan 0.000 0.487 71 D N 2.639 123.023 120.400 -0.025 0.000 2.390 71 D HA 0.237 4.855 4.640 -0.038 0.000 0.249 71 D C -0.263 176.028 176.300 -0.015 0.000 1.144 71 D CA 0.070 54.062 54.000 -0.014 0.000 0.880 71 D CB 0.669 41.462 40.800 -0.012 0.000 1.182 71 D HN 0.261 nan 8.370 nan 0.000 0.451 72 R N 2.875 123.354 120.500 -0.035 0.000 2.404 72 R HA 0.364 4.681 4.340 -0.038 0.000 0.291 72 R C -0.520 175.763 176.300 -0.028 0.000 1.025 72 R CA -0.706 55.324 56.100 -0.117 0.000 0.991 72 R CB 0.995 31.239 30.300 -0.093 0.000 1.053 72 R HN 0.475 nan 8.270 nan 0.000 0.479 73 Y N -0.998 119.344 120.300 0.070 0.000 2.630 73 Y HA 0.602 5.133 4.550 -0.032 0.000 0.337 73 Y C -0.713 175.260 175.900 0.121 0.000 1.051 73 Y CA -1.529 56.620 58.100 0.080 0.000 1.121 73 Y CB 1.025 39.532 38.460 0.078 0.000 1.299 73 Y HN 0.082 nan 8.280 nan 0.000 0.498 74 K N 1.615 122.231 120.400 0.360 0.000 2.207 74 K HA 0.420 4.718 4.320 -0.038 0.000 0.255 74 K C -1.529 175.306 176.600 0.392 0.000 0.941 74 K CA -0.673 55.771 56.287 0.261 0.000 0.825 74 K CB 2.120 34.688 32.500 0.113 0.000 1.119 74 K HN 0.978 nan 8.250 nan 0.000 0.430 75 Y N -1.161 119.248 120.300 0.182 0.000 2.625 75 Y HA 0.617 5.145 4.550 -0.036 0.000 0.338 75 Y C -0.744 175.207 175.900 0.086 0.000 1.123 75 Y CA -1.222 56.957 58.100 0.131 0.000 1.046 75 Y CB 1.533 40.087 38.460 0.156 0.000 1.299 75 Y HN 0.553 nan 8.280 nan 0.000 0.464 76 K N 0.913 121.395 120.400 0.137 0.000 2.399 76 K HA 0.725 5.022 4.320 -0.038 0.000 0.260 76 K C -1.263 175.425 176.600 0.146 0.000 1.049 76 K CA -1.362 54.944 56.287 0.031 0.000 0.890 76 K CB 2.142 34.653 32.500 0.019 0.000 1.430 76 K HN 0.677 nan 8.250 nan 0.000 0.459 77 R N 0.613 121.164 120.500 0.084 0.000 2.562 77 R HA 0.507 4.824 4.340 -0.038 0.000 0.298 77 R C -1.173 175.161 176.300 0.056 0.000 0.961 77 R CA -1.017 55.139 56.100 0.093 0.000 0.881 77 R CB 2.000 32.350 30.300 0.083 0.000 1.159 77 R HN 0.431 nan 8.270 nan 0.000 0.450 78 V N 3.088 123.033 119.914 0.051 0.000 2.409 78 V HA 0.119 4.216 4.120 -0.038 0.000 0.290 78 V C -0.118 175.993 176.094 0.029 0.000 1.017 78 V CA -1.061 61.260 62.300 0.034 0.000 0.841 78 V CB 1.320 33.161 31.823 0.030 0.000 1.003 78 V HN 0.771 nan 8.190 nan 0.000 0.426 79 N N 4.236 122.950 118.700 0.024 0.000 2.684 79 N HA -0.221 4.497 4.740 -0.038 0.000 0.284 79 N C 1.347 176.872 175.510 0.025 0.000 1.067 79 N CA 1.798 54.861 53.050 0.021 0.000 0.791 79 N CB -0.646 37.850 38.487 0.016 0.000 0.934 79 N HN 1.404 nan 8.380 nan 0.000 0.566 80 G N -1.112 107.707 108.800 0.032 0.000 2.412 80 G HA2 -0.285 3.652 3.960 -0.038 0.000 0.252 80 G HA3 -0.285 3.652 3.960 -0.038 0.000 0.252 80 G C 0.408 175.336 174.900 0.046 0.000 1.038 80 G CA 0.943 46.066 45.100 0.038 0.000 0.628 80 G HN 1.266 nan 8.290 nan 0.000 0.531 81 A N 0.296 123.141 122.820 0.041 0.000 2.388 81 A HA 0.686 4.983 4.320 -0.038 0.000 0.257 81 A C 0.537 178.158 177.584 0.062 0.000 1.095 81 A CA -0.224 51.835 52.037 0.037 0.000 0.791 81 A CB 0.303 19.317 19.000 0.024 0.000 1.029 81 A HN 0.746 nan 8.150 nan 0.000 0.489 82 I N 2.034 122.637 120.570 0.055 0.000 2.496 82 I HA 0.203 4.350 4.170 -0.038 0.000 0.285 82 I C -0.532 175.625 176.117 0.066 0.000 1.080 82 I CA 0.081 61.433 61.300 0.086 0.000 1.404 82 I CB 1.121 39.109 38.000 -0.019 0.000 1.403 82 I HN 0.256 nan 8.210 nan 0.000 0.539 83 V N 6.264 126.252 119.914 0.122 0.000 2.380 83 V HA 0.162 4.259 4.120 -0.038 0.000 0.286 83 V C -0.108 176.060 176.094 0.123 0.000 1.015 83 V CA -0.824 61.526 62.300 0.083 0.000 0.834 83 V CB 1.191 33.054 31.823 0.068 0.000 1.009 83 V HN 0.854 nan 8.190 nan 0.000 0.428 84 C N 4.672 124.008 119.300 0.060 0.000 2.437 84 C HA 0.094 4.531 4.460 -0.038 0.000 0.399 84 C C 1.055 176.089 174.990 0.073 0.000 1.478 84 C CA -0.129 58.922 59.018 0.056 0.000 1.538 84 C CB -1.290 26.422 27.740 -0.047 0.000 2.506 84 C HN 0.798 nan 8.230 nan 0.000 0.603 85 E N 1.400 121.666 120.200 0.110 0.000 2.250 85 E HA 0.310 4.637 4.350 -0.038 0.000 0.265 85 E C -0.003 176.635 176.600 0.064 0.000 1.033 85 E CA -0.689 55.758 56.400 0.078 0.000 0.888 85 E CB 1.145 30.894 29.700 0.082 0.000 1.151 85 E HN 0.583 nan 8.360 nan 0.000 0.412 89 T N -0.877 113.693 114.554 0.027 0.000 2.748 89 T HA 0.399 4.726 4.350 -0.038 0.000 0.304 89 T C 1.973 176.677 174.700 0.006 0.000 1.041 89 T CA 1.154 63.261 62.100 0.013 0.000 1.033 89 T CB 1.183 70.056 68.868 0.009 0.000 0.995 89 T HN 1.599 nan 8.240 nan 0.000 0.536 90 S N -0.044 115.653 115.700 -0.005 0.000 2.382 90 S HA -0.152 4.295 4.470 -0.038 0.000 0.228 90 S C 2.209 176.796 174.600 -0.022 0.000 1.027 90 S CA 1.074 59.265 58.200 -0.014 0.000 0.991 90 S CB -1.421 61.768 63.200 -0.018 0.000 0.823 90 S HN 0.820 nan 8.310 nan 0.000 0.469 91 c N 2.060 120.647 118.600 -0.021 0.000 2.413 91 c HA -0.051 4.496 4.570 -0.038 0.000 0.276 91 c C 2.894 176.972 174.090 -0.020 0.000 1.236 91 c CA 1.171 57.480 56.329 -0.033 0.000 1.735 91 c CB -1.433 41.056 42.510 -0.034 0.000 2.031 91 c HN 0.684 nan 8.230 nan 0.000 0.474 92 E N 0.846 121.055 120.200 0.016 0.000 2.085 92 E HA -0.181 4.146 4.350 -0.038 0.000 0.194 92 E C 1.877 178.488 176.600 0.018 0.000 0.994 92 E CA 1.208 57.652 56.400 0.072 0.000 0.801 92 E CB -0.206 29.560 29.700 0.111 0.000 0.743 92 E HN 0.603 nan 8.360 nan 0.000 0.453 93 N N 0.765 119.459 118.700 -0.010 0.000 2.120 93 N HA -0.140 4.578 4.740 -0.038 0.000 0.188 93 N C 1.715 177.167 175.510 -0.096 0.000 1.024 93 N CA 1.120 54.141 53.050 -0.049 0.000 0.852 93 N CB -0.216 38.253 38.487 -0.030 0.000 1.003 93 N HN 0.146 nan 8.380 nan 0.000 0.424 94 R N 0.393 120.846 120.500 -0.077 0.000 2.090 94 R HA 0.134 4.451 4.340 -0.038 0.000 0.228 94 R C 2.310 178.545 176.300 -0.108 0.000 1.110 94 R CA 0.648 56.696 56.100 -0.086 0.000 0.973 94 R CB -0.272 29.987 30.300 -0.068 0.000 0.869 94 R HN 0.214 nan 8.270 nan 0.000 0.440 95 I N 0.153 120.658 120.570 -0.110 0.000 2.179 95 I HA -0.377 3.770 4.170 -0.038 0.000 0.242 95 I C 2.729 178.699 176.117 -0.245 0.000 1.088 95 I CA 1.041 62.277 61.300 -0.107 0.000 1.357 95 I CB -0.399 37.573 38.000 -0.046 0.000 1.051 95 I HN 0.322 nan 8.210 nan 0.000 0.409 96 C N 1.189 120.179 119.300 -0.515 0.000 2.413 96 C HA -0.161 4.276 4.460 -0.038 0.000 0.276 96 C C 2.849 177.561 174.990 -0.464 0.000 1.248 96 C CA 1.184 59.625 59.018 -0.961 0.000 1.742 96 C CB -0.967 26.235 27.740 -0.897 0.000 2.017 96 C HN 0.446 nan 8.230 nan 0.000 0.481 97 E N -0.112 119.923 120.200 -0.274 0.000 2.110 97 E HA -0.167 4.161 4.350 -0.038 0.000 0.193 97 E C 2.278 178.785 176.600 -0.155 0.000 0.988 97 E CA 1.536 57.828 56.400 -0.182 0.000 0.804 97 E CB -0.715 28.910 29.700 -0.126 0.000 0.745 97 E HN 0.766 nan 8.360 nan 0.000 0.458 98 c N 1.261 119.782 118.600 -0.131 0.000 2.432 98 c HA -0.134 4.413 4.570 -0.038 0.000 0.277 98 c C 2.301 176.341 174.090 -0.084 0.000 1.249 98 c CA 0.726 56.997 56.329 -0.097 0.000 1.725 98 c CB -0.786 41.685 42.510 -0.066 0.000 2.028 98 c HN 0.393 nan 8.230 nan 0.000 0.477 99 D N 0.511 120.827 120.400 -0.141 0.000 2.117 99 D HA -0.120 4.498 4.640 -0.038 0.000 0.198 99 D C 2.140 178.367 176.300 -0.121 0.000 0.982 99 D CA 1.044 54.905 54.000 -0.232 0.000 0.828 99 D CB -0.505 40.222 40.800 -0.122 0.000 0.967 99 D HN 0.532 nan 8.370 nan 0.000 0.464 100 K N 0.804 121.096 120.400 -0.181 0.000 2.044 100 K HA -0.188 4.109 4.320 -0.038 0.000 0.210 100 K C 2.005 178.521 176.600 -0.139 0.000 1.049 100 K CA 1.638 57.824 56.287 -0.168 0.000 0.927 100 K CB -0.138 32.250 32.500 -0.187 0.000 0.713 100 K HN 0.044 nan 8.250 nan 0.000 0.443 101 A N 0.961 123.697 122.820 -0.141 0.000 1.883 101 A HA -0.119 4.178 4.320 -0.038 0.000 0.217 101 A C 2.369 179.829 177.584 -0.207 0.000 1.186 101 A CA 2.046 53.998 52.037 -0.141 0.000 0.624 101 A CB -0.913 18.015 19.000 -0.120 0.000 0.822 101 A HN 0.548 nan 8.150 nan 0.000 0.444 102 A N -0.278 122.384 122.820 -0.264 0.000 1.902 102 A HA 0.185 4.482 4.320 -0.038 0.000 0.217 102 A C 2.503 179.680 177.584 -0.678 0.000 1.181 102 A CA 2.054 53.771 52.037 -0.534 0.000 0.623 102 A CB -0.986 17.628 19.000 -0.644 0.000 0.818 102 A HN 1.055 nan 8.150 nan 0.000 0.443 103 A N -0.043 122.606 122.820 -0.284 0.000 1.902 103 A HA -0.070 4.228 4.320 -0.038 0.000 0.217 103 A C 2.111 179.620 177.584 -0.126 0.000 1.181 103 A CA 1.491 53.432 52.037 -0.160 0.000 0.623 103 A CB -0.602 18.378 19.000 -0.034 0.000 0.818 103 A HN 0.491 nan 8.150 nan 0.000 0.443 104 I N -0.898 119.596 120.570 -0.126 0.000 2.226 104 I HA -0.309 3.838 4.170 -0.038 0.000 0.245 104 I C 2.696 178.766 176.117 -0.079 0.000 1.100 104 I CA 1.283 62.536 61.300 -0.078 0.000 1.374 104 I CB -0.430 37.525 38.000 -0.074 0.000 1.057 104 I HN 0.558 nan 8.210 nan 0.000 0.413 105 C N 0.899 120.103 119.300 -0.159 0.000 2.429 105 C HA -0.213 4.224 4.460 -0.038 0.000 0.277 105 C C 2.804 177.780 174.990 -0.022 0.000 1.262 105 C CA 0.695 59.636 59.018 -0.130 0.000 1.733 105 C CB -1.099 26.507 27.740 -0.223 0.000 2.010 105 C HN 0.423 nan 8.230 nan 0.000 0.483 106 F N 1.396 121.291 119.950 -0.093 0.000 2.134 106 F HA -0.022 4.486 4.527 -0.033 0.000 0.299 106 F C 2.525 178.307 175.800 -0.029 0.000 1.097 106 F CA 1.855 59.794 58.000 -0.102 0.000 1.264 106 F CB -1.298 37.486 39.000 -0.361 0.000 1.001 106 F HN 0.184 nan 8.300 nan 0.000 0.479 107 R N 0.789 121.373 120.500 0.140 0.000 2.081 107 R HA -0.170 4.147 4.340 -0.038 0.000 0.235 107 R C 2.035 178.379 176.300 0.074 0.000 1.131 107 R CA 1.645 57.794 56.100 0.082 0.000 0.960 107 R CB -0.759 29.566 30.300 0.040 0.000 0.856 107 R HN 0.345 nan 8.270 nan 0.000 0.436 108 Q N -0.417 119.418 119.800 0.058 0.000 2.135 108 Q HA -0.071 4.246 4.340 -0.038 0.000 0.204 108 Q C 0.762 176.807 176.000 0.074 0.000 0.981 108 Q CA 1.572 57.404 55.803 0.049 0.000 0.856 108 Q CB 0.018 28.773 28.738 0.028 0.000 0.902 108 Q HN 0.394 nan 8.270 nan 0.000 0.425 109 N N -0.228 118.541 118.700 0.114 0.000 2.214 109 N HA 0.021 4.738 4.740 -0.038 0.000 0.214 109 N C 0.913 176.527 175.510 0.174 0.000 1.132 109 N CA 0.042 53.175 53.050 0.137 0.000 0.856 109 N CB 0.614 39.193 38.487 0.154 0.000 1.020 109 N HN 0.135 nan 8.380 nan 0.000 0.509 110 L N 1.406 122.721 121.223 0.153 0.000 2.191 110 L HA -0.017 4.300 4.340 -0.038 0.000 0.212 110 L C 1.305 178.257 176.870 0.137 0.000 1.103 110 L CA 1.604 56.531 54.840 0.146 0.000 0.769 110 L CB -0.375 41.733 42.059 0.081 0.000 0.908 110 L HN 0.020 nan 8.230 nan 0.000 0.438 111 N N -1.035 117.731 118.700 0.110 0.000 2.396 111 N HA -0.079 4.638 4.740 -0.038 0.000 0.180 111 N C 1.512 177.094 175.510 0.119 0.000 1.028 111 N CA 1.413 54.520 53.050 0.096 0.000 0.893 111 N CB -0.431 38.096 38.487 0.067 0.000 0.967 111 N HN 0.585 nan 8.380 nan 0.000 0.440 112 T N -3.502 111.138 114.554 0.143 0.000 3.086 112 T HA 0.058 4.385 4.350 -0.038 0.000 0.250 112 T C 0.508 175.333 174.700 0.208 0.000 1.074 112 T CA -0.579 61.610 62.100 0.148 0.000 0.988 112 T CB -0.627 68.314 68.868 0.122 0.000 0.988 112 T HN 0.094 nan 8.240 nan 0.000 0.530 113 Y N 2.741 123.106 120.300 0.108 0.000 2.811 113 Y HA 0.350 4.876 4.550 -0.039 0.000 0.334 113 Y C 0.249 176.242 175.900 0.156 0.000 1.247 113 Y CA -0.019 58.161 58.100 0.134 0.000 1.526 113 Y CB 0.343 38.810 38.460 0.011 0.000 1.284 113 Y HN 0.223 nan 8.280 nan 0.000 0.586 114 S N 5.395 121.032 115.700 -0.105 0.000 2.594 114 S HA 0.317 4.764 4.470 -0.038 0.000 0.296 114 S C 0.334 174.781 174.600 -0.256 0.000 1.124 114 S CA -0.908 57.229 58.200 -0.104 0.000 1.011 114 S CB 1.085 64.166 63.200 -0.198 0.000 1.016 114 S HN 0.853 nan 8.310 nan 0.000 0.485 115 K N 2.810 123.182 120.400 -0.047 0.000 2.280 115 K HA -0.116 4.182 4.320 -0.038 0.000 0.202 115 K C 1.888 178.382 176.600 -0.176 0.000 1.047 115 K CA 1.311 57.588 56.287 -0.017 0.000 0.942 115 K CB -0.073 32.467 32.500 0.067 0.000 0.739 115 K HN 0.716 nan 8.250 nan 0.000 0.457 116 K N -0.124 120.087 120.400 -0.315 0.000 2.442 116 K HA -0.152 4.146 4.320 -0.038 0.000 0.198 116 K C 0.731 177.085 176.600 -0.411 0.000 1.044 116 K CA 1.268 57.338 56.287 -0.361 0.000 0.948 116 K CB -0.071 32.159 32.500 -0.450 0.000 0.762 116 K HN 0.116 nan 8.250 nan 0.000 0.472 117 Y N 1.169 121.211 120.300 -0.430 0.000 2.466 117 Y HA 0.297 4.825 4.550 -0.036 0.000 0.272 117 Y C 0.709 176.273 175.900 -0.560 0.000 1.169 117 Y CA -0.534 57.158 58.100 -0.681 0.000 1.285 117 Y CB -0.202 37.434 38.460 -1.374 0.000 1.078 117 Y HN -0.043 nan 8.280 nan 0.000 0.523 118 M N 0.380 119.862 119.600 -0.196 0.000 2.245 118 M HA 0.068 4.525 4.480 -0.038 0.000 0.344 118 M C 0.590 176.913 176.300 0.038 0.000 1.170 118 M CA 0.412 55.705 55.300 -0.011 0.000 1.135 118 M CB 0.351 32.977 32.600 0.044 0.000 1.574 118 M HN 0.160 nan 8.290 nan 0.000 0.452 119 L N 1.170 122.433 121.223 0.067 0.000 3.717 119 L HA -0.272 4.045 4.340 -0.038 0.000 0.414 119 L C -0.537 176.380 176.870 0.078 0.000 1.228 119 L CA -0.043 54.829 54.840 0.053 0.000 0.918 119 L CB -2.220 39.851 42.059 0.019 0.000 1.865 119 L HN 0.626 nan 8.230 nan 0.000 0.922 120 Y N 2.874 123.155 120.300 -0.030 0.000 2.544 120 Y HA 0.268 4.795 4.550 -0.038 0.000 0.330 120 Y C -1.444 174.446 175.900 -0.017 0.000 1.136 120 Y CA -1.920 56.161 58.100 -0.032 0.000 1.417 120 Y CB 0.614 39.040 38.460 -0.056 0.000 1.229 120 Y HN -0.035 nan 8.280 nan 0.000 0.532 121 P HA 0.046 nan 4.420 nan 0.000 0.271 121 P C -0.588 176.581 177.300 -0.218 0.000 1.216 121 P CA -0.189 62.782 63.100 -0.216 0.000 0.776 121 P CB 0.680 32.333 31.700 -0.077 0.000 0.881 125 L N 1.428 122.127 121.223 -0.873 0.000 2.627 125 L HA 0.234 4.551 4.340 -0.038 0.000 0.233 125 L C -0.233 176.544 176.870 -0.156 0.000 1.144 125 L CA 0.264 54.714 54.840 -0.650 0.000 0.892 125 L CB -0.112 41.456 42.059 -0.819 0.000 1.039 125 L HN 0.335 nan 8.230 nan 0.000 0.442 126 C N 1.267 120.518 119.300 -0.083 0.000 2.409 126 C HA 0.516 4.954 4.460 -0.038 0.000 0.297 126 C C 0.085 175.081 174.990 0.009 0.000 1.083 126 C CA -1.018 58.002 59.018 0.005 0.000 1.515 126 C CB -0.166 27.578 27.740 0.007 0.000 1.869 126 C HN 0.123 nan 8.230 nan 0.000 0.413 127 K N 1.294 121.708 120.400 0.023 0.000 2.477 127 K HA 0.828 5.126 4.320 -0.038 0.000 0.255 127 K C -0.139 176.493 176.600 0.053 0.000 0.952 127 K CA -0.147 56.164 56.287 0.041 0.000 0.826 127 K CB 2.084 34.608 32.500 0.039 0.000 1.331 127 K HN 1.030 nan 8.250 nan 0.000 0.437 128 G N 1.761 110.599 108.800 0.062 0.000 2.907 128 G HA2 -0.131 3.806 3.960 -0.038 0.000 0.686 128 G HA3 -0.131 3.806 3.960 -0.038 0.000 0.686 128 G C -0.894 174.068 174.900 0.102 0.000 1.115 128 G CA -0.852 44.288 45.100 0.068 0.000 0.760 128 G HN 0.566 nan 8.290 nan 0.000 0.620 129 E N 1.767 122.026 120.200 0.098 0.000 2.259 129 E HA 0.609 4.936 4.350 -0.038 0.000 0.281 129 E C -0.121 176.553 176.600 0.123 0.000 1.027 129 E CA -0.665 55.815 56.400 0.133 0.000 0.838 129 E CB 1.881 31.645 29.700 0.107 0.000 1.066 129 E HN 0.474 nan 8.360 nan 0.000 0.401 130 L N 2.957 124.289 121.223 0.181 0.000 2.317 130 L HA 0.366 4.683 4.340 -0.038 0.000 0.281 130 L C 0.492 177.502 176.870 0.235 0.000 1.024 130 L CA -0.844 54.068 54.840 0.121 0.000 0.810 130 L CB 1.490 43.504 42.059 -0.075 0.000 1.240 130 L HN 0.440 nan 8.230 nan 0.000 0.427 133 c N 0.000 118.679 118.600 0.132 0.000 2.653 133 c HA 0.000 4.547 4.570 -0.038 0.000 0.325 133 c CA 0.000 56.374 56.329 0.074 0.000 1.963 133 c CB 0.000 42.454 42.510 -0.093 0.000 2.134 133 c HN 0.000 nan 8.230 nan 0.000 0.568