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 2wwl_1_O DATA FIRST_RESID 1 DATA SEQUENCE SLSTEATAKI VSEFGRDAND TGSTEVQVAL LTAQINHLQG HFAEHKKDHH DATA SEQUENCE SRRGLLRMVS QRRKLLDYLK RKDVARYTRL IERLGLRR 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 0.000 174.674 174.600 0.123 0.000 1.055 1 S CA 0.000 58.266 58.200 0.110 0.000 1.107 1 S CB 0.000 63.222 63.200 0.037 0.000 0.593 2 L N 2.206 123.469 121.223 0.067 0.000 2.441 2 L HA 0.810 5.150 4.340 0.000 0.000 0.270 2 L C -1.319 175.572 176.870 0.034 0.000 0.973 2 L CA 0.279 55.156 54.840 0.062 0.000 0.842 2 L CB 1.847 43.941 42.059 0.058 0.000 1.239 2 L HN 0.474 nan 8.230 nan 0.000 0.406 3 S N 0.529 116.244 115.700 0.025 0.000 2.664 3 S HA 0.359 4.829 4.470 0.000 0.000 0.304 3 S C 1.097 175.706 174.600 0.015 0.000 1.099 3 S CA -0.001 58.205 58.200 0.011 0.000 1.003 3 S CB 1.794 64.993 63.200 -0.002 0.000 1.092 3 S HN 0.801 nan 8.310 nan 0.000 0.525 4 T N -0.287 114.272 114.554 0.009 0.000 2.848 4 T HA -0.192 4.159 4.350 0.000 0.000 0.269 4 T C 1.023 175.727 174.700 0.006 0.000 1.081 4 T CA 1.700 63.805 62.100 0.008 0.000 1.125 4 T CB -0.447 68.424 68.868 0.005 0.000 0.848 4 T HN 0.573 nan 8.240 nan 0.000 0.503 5 E N 2.046 122.248 120.200 0.003 0.000 2.028 5 E HA 0.226 4.577 4.350 0.000 0.000 0.190 5 E C 2.677 179.280 176.600 0.004 0.000 0.984 5 E CA 1.184 57.583 56.400 -0.001 0.000 0.800 5 E CB -0.851 28.845 29.700 -0.007 0.000 0.758 5 E HN 0.628 nan 8.360 nan 0.000 0.448 6 A N 0.767 123.597 122.820 0.016 0.000 1.940 6 A HA -0.228 4.092 4.320 0.000 0.000 0.219 6 A C 2.265 179.868 177.584 0.033 0.000 1.176 6 A CA 2.087 54.144 52.037 0.034 0.000 0.631 6 A CB -1.233 17.803 19.000 0.060 0.000 0.814 6 A HN 0.272 nan 8.150 nan 0.000 0.446 7 T N 0.657 115.229 114.554 0.029 0.000 2.505 7 T HA -0.223 4.127 4.350 0.000 0.000 0.259 7 T C 2.219 176.930 174.700 0.019 0.000 1.158 7 T CA 2.458 64.576 62.100 0.029 0.000 1.190 7 T CB -0.835 68.047 68.868 0.023 0.000 0.864 7 T HN 0.702 nan 8.240 nan 0.000 0.413 8 A N 1.179 124.003 122.820 0.006 0.000 1.978 8 A HA -0.170 4.150 4.320 0.000 0.000 0.220 8 A C 2.188 179.758 177.584 -0.024 0.000 1.170 8 A CA 2.255 54.289 52.037 -0.006 0.000 0.636 8 A CB -0.611 18.384 19.000 -0.009 0.000 0.810 8 A HN 0.392 nan 8.150 nan 0.000 0.448 9 K N 0.143 120.526 120.400 -0.028 0.000 2.032 9 K HA -0.072 4.248 4.320 0.000 0.000 0.209 9 K C 1.580 178.113 176.600 -0.111 0.000 1.048 9 K CA 1.776 58.027 56.287 -0.060 0.000 0.927 9 K CB -0.543 31.932 32.500 -0.041 0.000 0.712 9 K HN 0.524 nan 8.250 nan 0.000 0.441 10 I N -0.323 120.208 120.570 -0.065 0.000 2.179 10 I HA -0.267 3.904 4.170 0.000 0.000 0.242 10 I C 2.028 178.124 176.117 -0.035 0.000 1.088 10 I CA 0.897 62.170 61.300 -0.044 0.000 1.357 10 I CB -0.238 37.826 38.000 0.107 0.000 1.051 10 I HN -0.073 nan 8.210 nan 0.000 0.409 11 V N 0.102 120.012 119.914 -0.005 0.000 2.392 11 V HA -0.295 3.825 4.120 0.000 0.000 0.249 11 V C 2.494 178.570 176.094 -0.030 0.000 1.059 11 V CA 2.218 64.521 62.300 0.005 0.000 1.051 11 V CB -0.598 31.229 31.823 0.007 0.000 0.658 11 V HN 0.392 nan 8.190 nan 0.000 0.455 12 S N -0.976 114.681 115.700 -0.071 0.000 2.402 12 S HA -0.174 4.296 4.470 0.000 0.000 0.229 12 S C 1.884 176.401 174.600 -0.139 0.000 1.021 12 S CA 1.389 59.537 58.200 -0.087 0.000 0.974 12 S CB -0.100 63.050 63.200 -0.083 0.000 0.800 12 S HN 0.696 nan 8.310 nan 0.000 0.484 13 E N -0.479 119.555 120.200 -0.276 0.000 2.024 13 E HA 0.135 4.486 4.350 0.000 0.000 0.190 13 E C -0.237 176.200 176.600 -0.272 0.000 0.974 13 E CA 0.618 56.725 56.400 -0.488 0.000 0.810 13 E CB 0.148 29.051 29.700 -1.329 0.000 0.775 13 E HN 0.371 nan 8.360 nan 0.000 0.453 14 F N -0.715 119.244 119.950 0.016 0.000 2.575 14 F HA 0.558 5.085 4.527 0.000 0.000 0.330 14 F C 0.697 176.507 175.800 0.017 0.000 1.056 14 F CA -0.358 57.652 58.000 0.017 0.000 0.964 14 F CB 2.155 41.167 39.000 0.020 0.000 1.258 14 F HN 0.195 nan 8.300 nan 0.000 0.484 15 G N 1.348 110.284 108.800 0.227 0.000 2.566 15 G HA2 -0.141 3.819 3.960 0.000 0.000 0.599 15 G HA3 -0.141 3.819 3.960 0.000 0.000 0.599 15 G C -0.169 174.783 174.900 0.088 0.000 1.292 15 G CA -0.728 44.448 45.100 0.126 0.000 0.922 15 G HN 0.663 nan 8.290 nan 0.000 0.514 16 R N -0.402 120.135 120.500 0.061 0.000 2.048 16 R HA 0.189 4.530 4.340 0.000 0.000 0.224 16 R C 0.302 176.625 176.300 0.039 0.000 1.163 16 R CA 1.138 57.266 56.100 0.046 0.000 0.956 16 R CB 0.150 30.472 30.300 0.036 0.000 0.849 16 R HN 0.554 nan 8.270 nan 0.000 0.435 17 D N -0.269 120.152 120.400 0.035 0.000 2.936 17 D HA 0.299 4.939 4.640 0.000 0.000 0.238 17 D C -1.195 175.120 176.300 0.025 0.000 1.248 17 D CA -0.256 53.760 54.000 0.026 0.000 0.903 17 D CB 2.056 42.869 40.800 0.021 0.000 1.544 17 D HN 0.169 nan 8.370 nan 0.000 0.543 18 A N 3.219 126.051 122.820 0.019 0.000 2.475 18 A HA 0.180 4.500 4.320 0.000 0.000 0.239 18 A C 1.110 178.703 177.584 0.016 0.000 1.087 18 A CA 0.545 52.592 52.037 0.016 0.000 0.779 18 A CB 0.101 19.105 19.000 0.006 0.000 1.036 18 A HN 0.911 nan 8.150 nan 0.000 0.506 19 N N -0.539 118.170 118.700 0.015 0.000 2.937 19 N HA -0.170 4.570 4.740 0.000 0.000 0.248 19 N C 0.311 175.833 175.510 0.021 0.000 1.069 19 N CA 0.782 53.841 53.050 0.015 0.000 0.822 19 N CB -1.173 37.321 38.487 0.011 0.000 1.122 19 N HN 0.806 nan 8.380 nan 0.000 0.554 20 D N 0.310 120.726 120.400 0.028 0.000 2.157 20 D HA -0.199 4.442 4.640 0.000 0.000 0.191 20 D C 1.082 177.402 176.300 0.034 0.000 1.004 20 D CA 2.506 56.528 54.000 0.037 0.000 0.854 20 D CB -0.676 40.157 40.800 0.054 0.000 0.936 20 D HN 0.782 nan 8.370 nan 0.000 0.446 21 T N -2.546 112.028 114.554 0.032 0.000 3.473 21 T HA -0.091 4.259 4.350 0.000 0.000 0.403 21 T C 0.901 175.618 174.700 0.027 0.000 0.768 21 T CA 1.286 63.403 62.100 0.027 0.000 2.009 21 T CB -2.207 66.673 68.868 0.020 0.000 1.715 21 T HN 0.780 nan 8.240 nan 0.000 0.666 22 G N -0.828 107.993 108.800 0.035 0.000 2.145 22 G HA2 -0.005 3.955 3.960 0.000 0.000 0.176 22 G HA3 -0.005 3.955 3.960 0.000 0.000 0.176 22 G C 0.022 174.943 174.900 0.034 0.000 1.013 22 G CA -0.087 45.032 45.100 0.031 0.000 0.689 22 G HN 1.428 nan 8.290 nan 0.000 0.506 23 S N -0.097 115.629 115.700 0.043 0.000 2.562 23 S HA 0.407 4.877 4.470 0.000 0.000 0.281 23 S C 1.674 176.304 174.600 0.051 0.000 1.333 23 S CA 0.563 58.791 58.200 0.047 0.000 1.052 23 S CB 1.645 64.876 63.200 0.052 0.000 0.884 23 S HN 0.784 nan 8.310 nan 0.000 0.506 24 T N 2.380 116.966 114.554 0.053 0.000 2.649 24 T HA -0.258 4.092 4.350 0.000 0.000 0.268 24 T C 1.418 176.141 174.700 0.037 0.000 1.036 24 T CA 2.249 64.386 62.100 0.061 0.000 1.157 24 T CB -0.517 68.405 68.868 0.091 0.000 0.861 24 T HN 0.727 nan 8.240 nan 0.000 0.445 25 E N -0.041 120.174 120.200 0.025 0.000 2.023 25 E HA -0.102 4.248 4.350 0.000 0.000 0.196 25 E C 2.435 179.028 176.600 -0.011 0.000 1.003 25 E CA 1.579 57.970 56.400 -0.014 0.000 0.809 25 E CB -0.415 29.284 29.700 -0.002 0.000 0.755 25 E HN 0.376 nan 8.360 nan 0.000 0.449 26 V N 1.749 121.701 119.914 0.064 0.000 2.469 26 V HA -0.301 3.819 4.120 0.000 0.000 0.251 26 V C 2.331 178.472 176.094 0.078 0.000 1.064 26 V CA 1.795 64.166 62.300 0.118 0.000 1.066 26 V CB -0.629 31.266 31.823 0.119 0.000 0.667 26 V HN 0.282 nan 8.190 nan 0.000 0.461 27 Q N -0.324 119.505 119.800 0.048 0.000 2.014 27 Q HA -0.228 4.112 4.340 0.000 0.000 0.207 27 Q C 2.340 178.357 176.000 0.029 0.000 0.993 27 Q CA 2.470 58.295 55.803 0.037 0.000 0.850 27 Q CB -0.483 28.274 28.738 0.032 0.000 0.916 27 Q HN 0.627 nan 8.270 nan 0.000 0.417 28 V N 1.015 120.934 119.914 0.009 0.000 2.295 28 V HA -0.294 3.827 4.120 0.000 0.000 0.246 28 V C 2.389 178.481 176.094 -0.004 0.000 1.049 28 V CA 1.724 64.020 62.300 -0.005 0.000 1.024 28 V CB -1.483 30.321 31.823 -0.032 0.000 0.648 28 V HN 0.411 nan 8.190 nan 0.000 0.447 29 A N 0.714 123.528 122.820 -0.010 0.000 1.881 29 A HA -0.281 4.039 4.320 0.000 0.000 0.219 29 A C 2.263 179.896 177.584 0.082 0.000 1.215 29 A CA 2.650 54.718 52.037 0.052 0.000 0.648 29 A CB -0.884 18.243 19.000 0.211 0.000 0.832 29 A HN 0.523 nan 8.150 nan 0.000 0.455 30 L N -0.874 120.398 121.223 0.081 0.000 2.013 30 L HA -0.263 4.078 4.340 0.000 0.000 0.212 30 L C 2.694 179.597 176.870 0.054 0.000 1.073 30 L CA 1.660 56.543 54.840 0.071 0.000 0.753 30 L CB -0.677 41.418 42.059 0.061 0.000 0.890 30 L HN 0.420 nan 8.230 nan 0.000 0.432 31 L N -1.172 120.075 121.223 0.040 0.000 1.994 31 L HA -0.197 4.143 4.340 0.000 0.000 0.208 31 L C 2.685 179.570 176.870 0.025 0.000 1.071 31 L CA 1.707 56.566 54.840 0.031 0.000 0.745 31 L CB -1.094 40.980 42.059 0.024 0.000 0.892 31 L HN 0.267 nan 8.230 nan 0.000 0.431 32 T N 0.306 114.872 114.554 0.019 0.000 2.620 32 T HA -0.327 4.023 4.350 0.000 0.000 0.267 32 T C 1.975 176.665 174.700 -0.016 0.000 1.044 32 T CA 1.806 63.909 62.100 0.004 0.000 1.161 32 T CB -0.469 68.401 68.868 0.004 0.000 0.862 32 T HN 0.488 nan 8.240 nan 0.000 0.438 33 A N 1.181 124.004 122.820 0.006 0.000 1.908 33 A HA -0.231 4.089 4.320 0.000 0.000 0.218 33 A C 2.315 179.888 177.584 -0.020 0.000 1.181 33 A CA 1.925 53.963 52.037 0.001 0.000 0.627 33 A CB -0.718 18.333 19.000 0.085 0.000 0.818 33 A HN 0.621 nan 8.150 nan 0.000 0.445 34 Q N -0.675 119.143 119.800 0.030 0.000 1.993 34 Q HA -0.124 4.216 4.340 0.000 0.000 0.202 34 Q C 2.149 178.157 176.000 0.012 0.000 0.984 34 Q CA 1.611 57.445 55.803 0.052 0.000 0.837 34 Q CB -0.329 28.441 28.738 0.052 0.000 0.902 34 Q HN 0.722 nan 8.270 nan 0.000 0.423 35 I N 1.252 121.823 120.570 0.001 0.000 2.151 35 I HA -0.353 3.817 4.170 0.000 0.000 0.243 35 I C 1.661 177.758 176.117 -0.033 0.000 1.080 35 I CA 1.503 62.813 61.300 0.017 0.000 1.339 35 I CB -0.414 37.597 38.000 0.018 0.000 1.039 35 I HN 0.301 nan 8.210 nan 0.000 0.409 36 N N -0.508 118.100 118.700 -0.153 0.000 2.192 36 N HA -0.207 4.533 4.740 0.000 0.000 0.188 36 N C 0.985 176.307 175.510 -0.313 0.000 1.013 36 N CA 0.961 53.852 53.050 -0.266 0.000 0.863 36 N CB -0.069 38.167 38.487 -0.419 0.000 0.990 36 N HN 0.377 nan 8.380 nan 0.000 0.430 37 H N -0.831 118.262 119.070 0.039 0.000 2.486 37 H HA 0.319 4.875 4.556 0.000 0.000 0.284 37 H C 0.757 176.088 175.328 0.005 0.000 1.103 37 H CA 0.059 56.120 56.048 0.022 0.000 1.089 37 H CB 0.477 30.249 29.762 0.016 0.000 1.603 37 H HN 0.198 nan 8.280 nan 0.000 0.557 38 L N -1.210 120.047 121.223 0.058 0.000 3.154 38 L HA 0.084 4.424 4.340 0.000 0.000 0.280 38 L C 1.881 178.792 176.870 0.068 0.000 1.134 38 L CA 0.312 55.159 54.840 0.012 0.000 1.037 38 L CB 0.599 42.721 42.059 0.105 0.000 1.571 38 L HN 0.008 nan 8.230 nan 0.000 0.576 39 Q N 0.428 120.308 119.800 0.134 0.000 2.124 39 Q HA -0.102 4.238 4.340 0.000 0.000 0.202 39 Q C 2.063 178.147 176.000 0.140 0.000 0.977 39 Q CA 1.703 57.623 55.803 0.196 0.000 0.850 39 Q CB -0.197 28.610 28.738 0.114 0.000 0.901 39 Q HN 0.527 nan 8.270 nan 0.000 0.429 40 G N -0.907 107.939 108.800 0.077 0.000 2.598 40 G HA2 -0.244 3.716 3.960 0.000 0.000 0.215 40 G HA3 -0.244 3.716 3.960 0.000 0.000 0.215 40 G C 0.873 175.780 174.900 0.012 0.000 1.131 40 G CA 0.580 45.712 45.100 0.053 0.000 0.785 40 G HN 0.358 nan 8.290 nan 0.000 0.539 41 H N 0.186 119.134 119.070 -0.203 0.000 2.326 41 H HA 0.001 4.558 4.556 0.000 0.000 0.301 41 H C 1.852 176.979 175.328 -0.335 0.000 1.081 41 H CA 1.504 57.335 56.048 -0.362 0.000 1.334 41 H CB -0.219 29.067 29.762 -0.792 0.000 1.385 41 H HN 0.398 nan 8.280 nan 0.000 0.504 42 F N -0.255 119.828 119.950 0.223 0.000 2.699 42 F HA 0.032 4.559 4.527 0.000 0.000 0.298 42 F C 2.504 178.328 175.800 0.041 0.000 1.154 42 F CA 0.212 58.287 58.000 0.126 0.000 1.457 42 F CB -0.168 38.903 39.000 0.118 0.000 1.106 42 F HN 0.277 nan 8.300 nan 0.000 0.585 43 A N 0.994 123.856 122.820 0.069 0.000 1.972 43 A HA -0.204 4.116 4.320 0.000 0.000 0.219 43 A C 1.918 179.470 177.584 -0.054 0.000 1.169 43 A CA 2.118 54.165 52.037 0.017 0.000 0.635 43 A CB -0.479 18.515 19.000 -0.010 0.000 0.810 43 A HN 0.604 nan 8.150 nan 0.000 0.446 44 E N -3.546 116.559 120.200 -0.159 0.000 2.603 44 E HA 0.098 4.449 4.350 0.000 0.000 0.218 44 E C -0.211 176.088 176.600 -0.502 0.000 0.878 44 E CA -0.239 55.970 56.400 -0.318 0.000 1.348 44 E CB -0.020 29.418 29.700 -0.437 0.000 1.318 44 E HN 0.534 nan 8.360 nan 0.000 0.673 45 H N 2.258 121.228 119.070 -0.166 0.000 2.351 45 H HA 0.178 4.735 4.556 0.000 0.000 0.232 45 H C 0.419 175.789 175.328 0.070 0.000 1.452 45 H CA -0.229 55.753 56.048 -0.111 0.000 1.236 45 H CB 0.895 30.476 29.762 -0.301 0.000 1.579 45 H HN 0.127 nan 8.280 nan 0.000 0.535 46 K N 0.644 121.106 120.400 0.103 0.000 2.487 46 K HA -0.001 4.319 4.320 0.000 0.000 0.192 46 K C 0.489 177.121 176.600 0.053 0.000 1.027 46 K CA 0.280 56.652 56.287 0.141 0.000 1.054 46 K CB 0.269 32.820 32.500 0.086 0.000 0.824 46 K HN 0.242 nan 8.250 nan 0.000 0.510 47 K N 0.840 121.211 120.400 -0.049 0.000 2.358 47 K HA 0.074 4.394 4.320 0.000 0.000 0.200 47 K C -0.053 176.143 176.600 -0.673 0.000 1.030 47 K CA -0.179 55.911 56.287 -0.327 0.000 1.097 47 K CB 0.514 32.942 32.500 -0.121 0.000 0.862 47 K HN -0.010 nan 8.250 nan 0.000 0.534 48 D N 1.705 121.990 120.400 -0.192 0.000 2.688 48 D HA -0.006 4.634 4.640 0.000 0.000 0.228 48 D C 0.718 176.977 176.300 -0.069 0.000 1.116 48 D CA 0.112 54.099 54.000 -0.021 0.000 1.023 48 D CB 0.089 41.055 40.800 0.276 0.000 1.100 48 D HN 0.197 nan 8.370 nan 0.000 0.487 49 H N 1.177 120.194 119.070 -0.088 0.000 2.352 49 H HA -0.122 4.434 4.556 0.000 0.000 0.299 49 H C 1.596 176.752 175.328 -0.286 0.000 1.097 49 H CA 1.107 57.004 56.048 -0.252 0.000 1.311 49 H CB 0.000 29.544 29.762 -0.363 0.000 1.377 49 H HN 0.577 nan 8.280 nan 0.000 0.504 50 H N 0.388 119.540 119.070 0.136 0.000 2.319 50 H HA -0.051 4.505 4.556 0.000 0.000 0.299 50 H C 2.432 177.806 175.328 0.078 0.000 1.092 50 H CA 1.341 57.443 56.048 0.091 0.000 1.302 50 H CB -0.357 29.450 29.762 0.074 0.000 1.373 50 H HN 0.199 nan 8.280 nan 0.000 0.497 51 S N 0.413 116.237 115.700 0.207 0.000 2.399 51 S HA -0.130 4.340 4.470 0.000 0.000 0.231 51 S C 2.168 176.874 174.600 0.177 0.000 1.022 51 S CA 0.757 59.087 58.200 0.217 0.000 0.983 51 S CB -0.031 63.356 63.200 0.311 0.000 0.803 51 S HN 0.355 nan 8.310 nan 0.000 0.480 52 R N 1.082 121.561 120.500 -0.035 0.000 2.083 52 R HA -0.065 4.275 4.340 0.000 0.000 0.237 52 R C 2.557 178.736 176.300 -0.202 0.000 1.137 52 R CA 1.380 57.239 56.100 -0.401 0.000 0.951 52 R CB -0.202 29.790 30.300 -0.514 0.000 0.851 52 R HN 0.260 nan 8.270 nan 0.000 0.434 53 R N -0.360 120.091 120.500 -0.082 0.000 2.113 53 R HA -0.165 4.175 4.340 0.000 0.000 0.244 53 R C 2.132 178.421 176.300 -0.017 0.000 1.142 53 R CA 1.959 58.036 56.100 -0.038 0.000 0.953 53 R CB -0.659 29.644 30.300 0.006 0.000 0.860 53 R HN 0.410 nan 8.270 nan 0.000 0.438 54 G N 1.191 109.999 108.800 0.014 0.000 2.446 54 G HA2 -0.296 3.664 3.960 0.000 0.000 0.217 54 G HA3 -0.296 3.664 3.960 0.000 0.000 0.217 54 G C 1.339 176.254 174.900 0.024 0.000 1.168 54 G CA 0.762 45.881 45.100 0.030 0.000 0.771 54 G HN 0.322 nan 8.290 nan 0.000 0.551 55 L N 0.522 121.759 121.223 0.022 0.000 2.021 55 L HA -0.116 4.225 4.340 0.000 0.000 0.215 55 L C 2.824 179.684 176.870 -0.017 0.000 1.074 55 L CA 1.600 56.448 54.840 0.014 0.000 0.760 55 L CB -0.361 41.672 42.059 -0.044 0.000 0.889 55 L HN 0.258 nan 8.230 nan 0.000 0.433 56 L N -1.369 119.826 121.223 -0.048 0.000 2.027 56 L HA -0.181 4.159 4.340 0.000 0.000 0.206 56 L C 2.755 179.616 176.870 -0.015 0.000 1.074 56 L CA 0.804 55.621 54.840 -0.038 0.000 0.745 56 L CB -0.754 41.276 42.059 -0.049 0.000 0.898 56 L HN 0.224 nan 8.230 nan 0.000 0.433 57 R N 0.144 120.640 120.500 -0.008 0.000 2.103 57 R HA -0.158 4.183 4.340 0.000 0.000 0.242 57 R C 2.085 178.388 176.300 0.006 0.000 1.142 57 R CA 1.608 57.709 56.100 0.001 0.000 0.960 57 R CB -0.888 29.416 30.300 0.006 0.000 0.858 57 R HN 0.437 nan 8.270 nan 0.000 0.439 58 M N -0.059 119.548 119.600 0.012 0.000 2.132 58 M HA -0.102 4.378 4.480 0.000 0.000 0.263 58 M C 2.336 178.645 176.300 0.014 0.000 1.065 58 M CA 1.139 56.449 55.300 0.017 0.000 1.122 58 M CB -0.278 32.337 32.600 0.026 0.000 1.365 58 M HN -0.146 nan 8.290 nan 0.000 0.411 59 V N -0.282 119.638 119.914 0.010 0.000 2.255 59 V HA -0.280 3.840 4.120 0.000 0.000 0.247 59 V C 2.384 178.484 176.094 0.009 0.000 1.051 59 V CA 2.180 64.485 62.300 0.009 0.000 1.018 59 V CB -0.823 31.001 31.823 0.002 0.000 0.641 59 V HN 0.425 nan 8.190 nan 0.000 0.445 60 S N -0.775 114.928 115.700 0.004 0.000 2.368 60 S HA -0.350 4.120 4.470 0.000 0.000 0.226 60 S C 2.005 176.609 174.600 0.006 0.000 1.044 60 S CA 2.084 60.286 58.200 0.003 0.000 1.062 60 S CB -0.416 62.783 63.200 -0.001 0.000 0.931 60 S HN 0.651 nan 8.310 nan 0.000 0.440 61 Q N 0.157 119.961 119.800 0.006 0.000 2.135 61 Q HA -0.115 4.225 4.340 0.000 0.000 0.204 61 Q C 2.448 178.455 176.000 0.012 0.000 0.981 61 Q CA 1.148 56.955 55.803 0.007 0.000 0.856 61 Q CB -0.164 28.578 28.738 0.007 0.000 0.902 61 Q HN 0.402 nan 8.270 nan 0.000 0.425 62 R N 0.492 121.001 120.500 0.015 0.000 2.096 62 R HA -0.142 4.198 4.340 0.000 0.000 0.235 62 R C 2.376 178.691 176.300 0.026 0.000 1.127 62 R CA 1.051 57.163 56.100 0.020 0.000 0.968 62 R CB 0.020 30.331 30.300 0.020 0.000 0.861 62 R HN 0.037 nan 8.270 nan 0.000 0.440 63 R N 1.269 121.784 120.500 0.025 0.000 2.066 63 R HA -0.094 4.246 4.340 0.000 0.000 0.232 63 R C 1.818 178.134 176.300 0.026 0.000 1.131 63 R CA 1.719 57.837 56.100 0.030 0.000 0.955 63 R CB -0.181 30.133 30.300 0.024 0.000 0.851 63 R HN 0.204 nan 8.270 nan 0.000 0.432 64 K N 0.364 120.775 120.400 0.018 0.000 2.020 64 K HA -0.154 4.166 4.320 0.000 0.000 0.212 64 K C 2.284 178.902 176.600 0.030 0.000 1.050 64 K CA 1.808 58.105 56.287 0.017 0.000 0.929 64 K CB -0.280 32.222 32.500 0.005 0.000 0.714 64 K HN 0.149 nan 8.250 nan 0.000 0.443 65 L N 0.816 122.058 121.223 0.031 0.000 1.994 65 L HA -0.213 4.127 4.340 0.000 0.000 0.208 65 L C 2.394 179.273 176.870 0.016 0.000 1.071 65 L CA 1.168 56.039 54.840 0.053 0.000 0.745 65 L CB -0.514 41.568 42.059 0.039 0.000 0.892 65 L HN 0.197 nan 8.230 nan 0.000 0.431 66 L N -0.362 120.853 121.223 -0.013 0.000 2.043 66 L HA -0.288 4.052 4.340 0.000 0.000 0.212 66 L C 2.222 178.911 176.870 -0.303 0.000 1.075 66 L CA 1.252 56.047 54.840 -0.076 0.000 0.752 66 L CB -0.760 41.371 42.059 0.120 0.000 0.891 66 L HN 0.313 nan 8.230 nan 0.000 0.432 67 D N -0.997 119.331 120.400 -0.121 0.000 2.117 67 D HA -0.233 4.407 4.640 0.000 0.000 0.197 67 D C 1.924 178.130 176.300 -0.156 0.000 0.987 67 D CA 1.171 55.104 54.000 -0.112 0.000 0.829 67 D CB -0.292 40.501 40.800 -0.011 0.000 0.961 67 D HN 0.336 nan 8.370 nan 0.000 0.460 68 Y N 1.380 121.564 120.300 -0.194 0.000 2.421 68 Y HA -0.067 4.483 4.550 0.000 0.000 0.292 68 Y C 1.892 177.649 175.900 -0.238 0.000 1.136 68 Y CA 0.876 58.874 58.100 -0.170 0.000 1.255 68 Y CB -0.275 38.118 38.460 -0.112 0.000 0.991 68 Y HN -0.058 nan 8.280 nan 0.000 0.552 69 L N -0.088 120.746 121.223 -0.648 0.000 2.109 69 L HA -0.164 4.176 4.340 0.000 0.000 0.207 69 L C 2.456 178.906 176.870 -0.700 0.000 1.086 69 L CA 1.458 55.858 54.840 -0.733 0.000 0.760 69 L CB -0.544 41.108 42.059 -0.678 0.000 0.910 69 L HN 0.035 nan 8.230 nan 0.000 0.437 70 K N 0.903 120.810 120.400 -0.821 0.000 2.362 70 K HA -0.061 4.259 4.320 0.000 0.000 0.200 70 K C 0.784 177.261 176.600 -0.205 0.000 1.046 70 K CA 0.745 56.810 56.287 -0.370 0.000 0.952 70 K CB 0.229 32.608 32.500 -0.202 0.000 0.753 70 K HN 0.267 nan 8.250 nan 0.000 0.466 71 R N -0.189 120.148 120.500 -0.272 0.000 3.130 71 R HA 0.089 4.429 4.340 0.000 0.000 0.348 71 R C 0.301 176.434 176.300 -0.278 0.000 1.241 71 R CA -0.143 55.861 56.100 -0.160 0.000 1.141 71 R CB 0.787 31.071 30.300 -0.026 0.000 1.453 71 R HN -0.082 nan 8.270 nan 0.000 0.590 72 K N -0.144 120.057 120.400 -0.332 0.000 2.890 72 K HA 0.185 4.505 4.320 0.000 0.000 0.202 72 K C -0.957 175.546 176.600 -0.162 0.000 1.592 72 K CA 0.410 56.516 56.287 -0.301 0.000 1.197 72 K CB 1.060 33.272 32.500 -0.480 0.000 1.913 72 K HN 0.042 nan 8.250 nan 0.000 0.550 73 D N -0.210 120.101 120.400 -0.149 0.000 2.711 73 D HA 0.085 4.725 4.640 0.000 0.000 0.204 73 D C 0.500 176.783 176.300 -0.029 0.000 1.257 73 D CA -0.067 53.891 54.000 -0.070 0.000 0.808 73 D CB 1.928 42.693 40.800 -0.059 0.000 1.780 73 D HN -0.070 nan 8.370 nan 0.000 0.537 74 V N 3.008 122.928 119.914 0.010 0.000 2.231 74 V HA -0.323 3.797 4.120 0.000 0.000 0.248 74 V C 2.646 178.774 176.094 0.058 0.000 1.054 74 V CA 2.824 65.158 62.300 0.057 0.000 1.015 74 V CB -0.762 31.083 31.823 0.037 0.000 0.638 74 V HN 0.780 nan 8.190 nan 0.000 0.444 75 A N -0.412 122.421 122.820 0.022 0.000 1.954 75 A HA -0.378 3.942 4.320 0.000 0.000 0.222 75 A C 2.268 179.865 177.584 0.021 0.000 1.199 75 A CA 2.753 54.800 52.037 0.015 0.000 0.657 75 A CB -0.628 18.374 19.000 0.004 0.000 0.823 75 A HN 0.471 nan 8.150 nan 0.000 0.463 76 R N -2.189 118.318 120.500 0.012 0.000 2.075 76 R HA -0.071 4.270 4.340 0.000 0.000 0.232 76 R C 2.039 178.372 176.300 0.056 0.000 1.126 76 R CA 1.450 57.549 56.100 -0.001 0.000 0.963 76 R CB -0.754 29.507 30.300 -0.066 0.000 0.858 76 R HN 0.656 nan 8.270 nan 0.000 0.435 77 Y N 1.154 121.404 120.300 -0.083 0.000 2.133 77 Y HA -0.194 4.356 4.550 0.000 0.000 0.287 77 Y C 2.293 178.155 175.900 -0.063 0.000 1.134 77 Y CA 1.886 59.940 58.100 -0.077 0.000 1.133 77 Y CB -1.028 37.386 38.460 -0.076 0.000 0.987 77 Y HN 0.295 nan 8.280 nan 0.000 0.502 78 T N -1.043 113.544 114.554 0.055 0.000 2.699 78 T HA -0.307 4.043 4.350 0.000 0.000 0.268 78 T C 2.028 176.708 174.700 -0.034 0.000 1.036 78 T CA 1.805 63.878 62.100 -0.045 0.000 1.147 78 T CB -0.490 68.357 68.868 -0.034 0.000 0.862 78 T HN 0.183 nan 8.240 nan 0.000 0.446 79 R N 0.942 121.439 120.500 -0.005 0.000 2.070 79 R HA 0.050 4.390 4.340 0.000 0.000 0.233 79 R C 2.425 178.700 176.300 -0.043 0.000 1.137 79 R CA 1.220 57.310 56.100 -0.017 0.000 0.945 79 R CB -1.073 29.222 30.300 -0.008 0.000 0.845 79 R HN 0.329 nan 8.270 nan 0.000 0.430 80 L N 0.608 121.814 121.223 -0.028 0.000 2.042 80 L HA -0.176 4.164 4.340 0.000 0.000 0.210 80 L C 2.393 179.233 176.870 -0.049 0.000 1.076 80 L CA 1.765 56.576 54.840 -0.047 0.000 0.749 80 L CB -1.066 41.004 42.059 0.018 0.000 0.893 80 L HN 0.314 nan 8.230 nan 0.000 0.432 81 I N 0.269 120.801 120.570 -0.062 0.000 2.099 81 I HA -0.349 3.821 4.170 0.000 0.000 0.239 81 I C 2.469 178.538 176.117 -0.080 0.000 1.066 81 I CA 1.649 62.882 61.300 -0.113 0.000 1.324 81 I CB -0.379 37.485 38.000 -0.227 0.000 1.037 81 I HN 0.318 nan 8.210 nan 0.000 0.401 82 E N 1.130 121.290 120.200 -0.066 0.000 2.187 82 E HA -0.307 4.044 4.350 0.000 0.000 0.199 82 E C 2.045 178.629 176.600 -0.027 0.000 1.004 82 E CA 1.471 57.847 56.400 -0.041 0.000 0.813 82 E CB -0.400 29.283 29.700 -0.028 0.000 0.736 82 E HN 0.233 nan 8.360 nan 0.000 0.468 83 R N -0.141 120.334 120.500 -0.041 0.000 2.240 83 R HA 0.234 4.574 4.340 0.000 0.000 0.203 83 R C 1.489 177.777 176.300 -0.020 0.000 1.011 83 R CA 0.917 56.997 56.100 -0.032 0.000 1.007 83 R CB -0.012 30.208 30.300 -0.132 0.000 0.911 83 R HN 0.435 nan 8.270 nan 0.000 0.468 84 L N -3.244 117.961 121.223 -0.031 0.000 2.541 84 L HA 0.348 4.688 4.340 0.000 0.000 0.187 84 L C 1.164 178.027 176.870 -0.013 0.000 1.098 84 L CA 0.546 55.373 54.840 -0.022 0.000 0.846 84 L CB 0.206 42.247 42.059 -0.030 0.000 1.151 84 L HN 0.356 nan 8.230 nan 0.000 0.492 85 G N 0.889 109.676 108.800 -0.021 0.000 2.159 85 G HA2 -0.236 3.724 3.960 0.000 0.000 0.227 85 G HA3 -0.236 3.724 3.960 0.000 0.000 0.227 85 G C -0.415 174.471 174.900 -0.022 0.000 0.986 85 G CA 0.069 45.157 45.100 -0.020 0.000 0.651 85 G HN 0.108 nan 8.290 nan 0.000 0.523 86 L N 0.237 121.446 121.223 -0.024 0.000 2.313 86 L HA 0.994 5.335 4.340 0.000 0.000 0.283 86 L C -0.215 176.636 176.870 -0.031 0.000 1.013 86 L CA -1.093 53.736 54.840 -0.018 0.000 0.816 86 L CB 1.619 43.675 42.059 -0.006 0.000 1.236 86 L HN 0.335 nan 8.230 nan 0.000 0.419 87 R N 3.361 123.841 120.500 -0.033 0.000 4.264 87 R HA 0.398 4.738 4.340 0.000 0.000 0.269 87 R C -1.570 174.708 176.300 -0.036 0.000 1.051 87 R CA -0.432 55.637 56.100 -0.052 0.000 1.332 87 R CB 0.588 30.824 30.300 -0.107 0.000 1.251 87 R HN 0.561 nan 8.270 nan 0.000 0.538 88 R N 0.000 120.487 120.500 -0.021 0.000 2.786 88 R HA 0.000 4.340 4.340 0.000 0.000 0.208 88 R CA 0.000 56.093 56.100 -0.011 0.000 0.921 88 R CB 0.000 30.301 30.300 0.002 0.000 0.687 88 R HN 0.000 nan 8.270 nan 0.000 0.535