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 2qlw_1_A DATA FIRST_RESID -1 DATA SEQUENCE GDXTLEKHAF KXQLNPGXEA EYRKRHDEIW PELVDLLHQS GASDYSIHLD DATA SEQUENCE RETNTLFGVL TRPKDHTXAS LPDHPVXKKW WAHXADIXAT NPDNSPVQSD DATA SEQUENCE LVTLFHXP 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 -1 G HA3 0.000 3.954 3.960 -0.010 0.000 0.244 -1 G C 0.000 174.892 174.900 -0.013 0.000 0.946 -1 G CA 0.000 45.090 45.100 -0.017 0.000 0.502 3 L N 3.362 124.585 121.223 0.000 0.000 2.371 3 L HA 0.610 4.944 4.340 -0.010 0.000 0.272 3 L C 0.721 177.573 176.870 -0.030 0.000 1.124 3 L CA -0.316 54.517 54.840 -0.013 0.000 0.816 3 L CB 0.635 42.683 42.059 -0.020 0.000 1.129 3 L HN 0.757 nan 8.230 nan 0.000 0.448 4 E N 2.181 122.358 120.200 -0.038 0.000 2.367 4 E HA 0.473 4.817 4.350 -0.010 0.000 0.273 4 E C -1.492 175.063 176.600 -0.074 0.000 0.903 4 E CA -1.221 55.146 56.400 -0.054 0.000 0.764 4 E CB 1.972 31.668 29.700 -0.006 0.000 1.252 4 E HN 0.198 nan 8.360 nan 0.000 0.446 5 K N 1.627 121.961 120.400 -0.111 0.000 2.205 5 K HA 0.269 4.583 4.320 -0.010 0.000 0.279 5 K C -0.964 175.672 176.600 0.059 0.000 1.027 5 K CA -0.484 55.761 56.287 -0.069 0.000 0.932 5 K CB 0.781 33.199 32.500 -0.138 0.000 1.032 5 K HN 0.627 nan 8.250 nan 0.000 0.466 6 H N -0.019 119.038 119.070 -0.021 0.000 2.689 6 H HA 0.578 5.132 4.556 -0.004 0.000 0.346 6 H C -1.639 173.752 175.328 0.105 0.000 1.037 6 H CA -0.534 55.534 56.048 0.034 0.000 1.234 6 H CB 1.399 31.148 29.762 -0.023 0.000 1.572 6 H HN 0.654 nan 8.280 nan 0.000 0.524 7 A N 4.392 127.042 122.820 -0.283 0.000 2.423 7 A HA 0.785 5.099 4.320 -0.010 0.000 0.304 7 A C -1.556 175.922 177.584 -0.176 0.000 1.104 7 A CA -0.466 51.423 52.037 -0.247 0.000 0.757 7 A CB 0.979 20.041 19.000 0.103 0.000 1.313 7 A HN 0.721 nan 8.150 nan 0.000 0.423 8 F N -0.847 119.001 119.950 -0.171 0.000 2.713 8 F HA 0.764 5.285 4.527 -0.010 0.000 0.311 8 F C -0.547 175.300 175.800 0.079 0.000 1.141 8 F CA -1.043 56.923 58.000 -0.056 0.000 0.939 8 F CB 1.293 40.237 39.000 -0.092 0.000 1.325 8 F HN 0.768 nan 8.300 nan 0.000 0.453 12 L N 3.374 124.536 121.223 -0.102 0.000 2.307 12 L HA 0.633 4.967 4.340 -0.010 0.000 0.282 12 L C -0.551 176.278 176.870 -0.069 0.000 1.051 12 L CA -0.055 54.713 54.840 -0.120 0.000 0.804 12 L CB 1.092 43.019 42.059 -0.220 0.000 1.197 12 L HN 0.716 nan 8.230 nan 0.000 0.431 13 N N 4.626 123.300 118.700 -0.044 0.000 2.416 13 N HA 0.178 4.912 4.740 -0.010 0.000 0.246 13 N C -2.390 173.101 175.510 -0.031 0.000 1.260 13 N CA -1.104 51.928 53.050 -0.031 0.000 0.897 13 N CB -0.163 38.311 38.487 -0.020 0.000 1.110 13 N HN 0.440 nan 8.380 nan 0.000 0.439 14 P HA 0.139 nan 4.420 nan 0.000 0.264 14 P C 0.545 177.835 177.300 -0.016 0.000 1.183 14 P CA 0.678 63.765 63.100 -0.022 0.000 0.763 14 P CB 0.117 31.807 31.700 -0.017 0.000 0.807 18 A N 1.211 124.065 122.820 0.056 0.000 1.898 18 A HA -0.153 4.161 4.320 -0.010 0.000 0.216 18 A C 1.965 179.593 177.584 0.073 0.000 1.181 18 A CA 2.002 54.073 52.037 0.057 0.000 0.620 18 A CB -0.556 18.466 19.000 0.037 0.000 0.819 18 A HN 0.325 nan 8.150 nan 0.000 0.442 19 E N -1.116 119.126 120.200 0.069 0.000 2.110 19 E HA -0.208 4.136 4.350 -0.010 0.000 0.193 19 E C 1.730 178.384 176.600 0.090 0.000 0.988 19 E CA 1.550 57.984 56.400 0.058 0.000 0.804 19 E CB -0.536 29.183 29.700 0.031 0.000 0.745 19 E HN 0.664 nan 8.360 nan 0.000 0.458 20 Y N 0.920 121.227 120.300 0.012 0.000 2.128 20 Y HA -0.202 4.341 4.550 -0.011 0.000 0.284 20 Y C 2.494 178.484 175.900 0.149 0.000 1.154 20 Y CA 2.373 60.514 58.100 0.069 0.000 1.149 20 Y CB -0.145 38.323 38.460 0.013 0.000 0.976 20 Y HN -0.022 nan 8.280 nan 0.000 0.505 21 R N 0.722 121.360 120.500 0.230 0.000 2.073 21 R HA -0.223 4.111 4.340 -0.010 0.000 0.234 21 R C 2.455 178.811 176.300 0.093 0.000 1.134 21 R CA 2.036 58.218 56.100 0.137 0.000 0.952 21 R CB -0.359 30.000 30.300 0.097 0.000 0.850 21 R HN 0.328 nan 8.270 nan 0.000 0.433 22 K N 0.367 120.811 120.400 0.073 0.000 2.032 22 K HA -0.175 4.139 4.320 -0.010 0.000 0.209 22 K C 2.174 178.802 176.600 0.046 0.000 1.048 22 K CA 1.643 57.962 56.287 0.053 0.000 0.927 22 K CB -0.044 32.483 32.500 0.044 0.000 0.712 22 K HN 0.192 nan 8.250 nan 0.000 0.441 23 R N -0.739 119.767 120.500 0.010 0.000 2.120 23 R HA -0.136 4.199 4.340 -0.010 0.000 0.234 23 R C 2.152 178.415 176.300 -0.061 0.000 1.123 23 R CA 1.691 57.767 56.100 -0.039 0.000 0.975 23 R CB -0.372 29.790 30.300 -0.232 0.000 0.866 23 R HN 0.421 nan 8.270 nan 0.000 0.446 24 H N 0.100 119.136 119.070 -0.058 0.000 2.470 24 H HA -0.014 4.535 4.556 -0.011 0.000 0.289 24 H C 1.456 176.759 175.328 -0.041 0.000 1.033 24 H CA 1.047 57.059 56.048 -0.059 0.000 1.331 24 H CB 0.047 29.700 29.762 -0.182 0.000 1.414 24 H HN 0.118 nan 8.280 nan 0.000 0.545 25 D N 0.748 121.192 120.400 0.073 0.000 2.178 25 D HA -0.118 4.516 4.640 -0.010 0.000 0.201 25 D C 0.714 177.038 176.300 0.039 0.000 0.980 25 D CA 1.130 55.157 54.000 0.045 0.000 0.842 25 D CB -0.065 40.762 40.800 0.045 0.000 0.948 25 D HN 0.580 nan 8.370 nan 0.000 0.472 26 E N 0.120 120.354 120.200 0.057 0.000 2.423 26 E HA 0.166 4.510 4.350 -0.010 0.000 0.198 26 E C 0.458 177.119 176.600 0.102 0.000 1.038 26 E CA -0.405 56.050 56.400 0.091 0.000 1.011 26 E CB 0.606 30.383 29.700 0.128 0.000 1.118 26 E HN 0.257 nan 8.360 nan 0.000 0.451 27 I N 1.892 122.449 120.570 -0.023 0.000 2.845 27 I HA -0.113 4.051 4.170 -0.010 0.000 0.296 27 I C -0.007 176.058 176.117 -0.087 0.000 1.216 27 I CA -0.308 60.849 61.300 -0.238 0.000 1.438 27 I CB 0.385 38.146 38.000 -0.398 0.000 1.342 27 I HN 0.137 nan 8.210 nan 0.000 0.577 28 W N 8.833 129.984 121.300 -0.249 0.000 2.251 28 W HA 0.201 4.854 4.660 -0.012 0.000 0.327 28 W C -1.527 174.872 176.519 -0.199 0.000 1.361 28 W CA -2.195 55.050 57.345 -0.167 0.000 1.234 28 W CB -0.823 28.556 29.460 -0.135 0.000 1.212 28 W HN 0.475 nan 8.180 nan 0.000 0.557 29 P HA -0.264 nan 4.420 nan 0.000 0.216 29 P C 1.606 178.895 177.300 -0.018 0.000 1.150 29 P CA 2.483 65.585 63.100 0.004 0.000 0.843 29 P CB 0.211 31.916 31.700 0.008 0.000 0.787 30 E N -0.352 119.859 120.200 0.018 0.000 2.150 30 E HA -0.162 4.182 4.350 -0.010 0.000 0.193 30 E C 1.936 178.503 176.600 -0.055 0.000 0.985 30 E CA 1.016 57.411 56.400 -0.007 0.000 0.814 30 E CB -1.276 28.429 29.700 0.009 0.000 0.752 30 E HN 0.214 nan 8.360 nan 0.000 0.466 31 L N 1.422 122.609 121.223 -0.061 0.000 2.072 31 L HA -0.078 4.256 4.340 -0.010 0.000 0.205 31 L C 2.440 179.125 176.870 -0.308 0.000 1.079 31 L CA 1.086 55.781 54.840 -0.242 0.000 0.752 31 L CB -0.443 41.319 42.059 -0.496 0.000 0.906 31 L HN -0.072 nan 8.230 nan 0.000 0.436 32 V N 0.255 119.989 119.914 -0.299 0.000 2.287 32 V HA -0.331 3.783 4.120 -0.010 0.000 0.248 32 V C 2.318 178.173 176.094 -0.399 0.000 1.053 32 V CA 2.076 64.147 62.300 -0.381 0.000 1.027 32 V CB -0.864 30.783 31.823 -0.293 0.000 0.646 32 V HN 0.463 nan 8.190 nan 0.000 0.447 33 D N -0.225 120.061 120.400 -0.189 0.000 2.104 33 D HA -0.165 4.469 4.640 -0.010 0.000 0.194 33 D C 1.963 178.206 176.300 -0.095 0.000 0.994 33 D CA 1.289 55.245 54.000 -0.073 0.000 0.830 33 D CB -0.411 40.372 40.800 -0.029 0.000 0.959 33 D HN 0.363 nan 8.370 nan 0.000 0.452 34 L N 0.632 121.754 121.223 -0.169 0.000 2.017 34 L HA -0.119 4.215 4.340 -0.010 0.000 0.208 34 L C 2.200 178.964 176.870 -0.177 0.000 1.073 34 L CA 1.391 56.099 54.840 -0.220 0.000 0.745 34 L CB -0.597 41.239 42.059 -0.371 0.000 0.894 34 L HN 0.015 nan 8.230 nan 0.000 0.432 35 L N -1.201 119.900 121.223 -0.204 0.000 2.012 35 L HA -0.287 4.047 4.340 -0.010 0.000 0.210 35 L C 2.529 179.371 176.870 -0.045 0.000 1.073 35 L CA 1.806 56.554 54.840 -0.153 0.000 0.748 35 L CB -0.846 41.111 42.059 -0.171 0.000 0.891 35 L HN 0.430 nan 8.230 nan 0.000 0.431 36 H N -0.811 118.226 119.070 -0.055 0.000 2.319 36 H HA -0.209 4.339 4.556 -0.014 0.000 0.299 36 H C 2.434 177.740 175.328 -0.036 0.000 1.092 36 H CA 1.289 57.316 56.048 -0.036 0.000 1.302 36 H CB 0.076 29.821 29.762 -0.030 0.000 1.373 36 H HN 0.399 nan 8.280 nan 0.000 0.497 37 Q N 0.207 120.060 119.800 0.088 0.000 2.181 37 Q HA -0.136 4.198 4.340 -0.010 0.000 0.205 37 Q C 2.474 178.485 176.000 0.018 0.000 0.980 37 Q CA 1.654 57.477 55.803 0.033 0.000 0.862 37 Q CB 0.058 28.799 28.738 0.004 0.000 0.905 37 Q HN 0.445 nan 8.270 nan 0.000 0.429 38 S N -1.499 114.203 115.700 0.003 0.000 2.522 38 S HA 0.132 4.596 4.470 -0.010 0.000 0.227 38 S C 1.393 176.017 174.600 0.040 0.000 0.986 38 S CA 0.547 58.753 58.200 0.010 0.000 0.929 38 S CB 0.531 63.719 63.200 -0.019 0.000 0.769 38 S HN 0.519 nan 8.310 nan 0.000 0.529 39 G N 0.154 108.976 108.800 0.037 0.000 2.192 39 G HA2 0.041 3.995 3.960 -0.010 0.000 0.193 39 G HA3 0.041 3.995 3.960 -0.010 0.000 0.193 39 G C 0.130 175.037 174.900 0.012 0.000 0.999 39 G CA -0.239 44.885 45.100 0.040 0.000 0.659 39 G HN 1.170 nan 8.290 nan 0.000 0.503 40 A N 0.399 123.222 122.820 0.005 0.000 2.366 40 A HA 0.841 5.155 4.320 -0.010 0.000 0.272 40 A C 0.648 178.299 177.584 0.112 0.000 1.135 40 A CA 0.927 52.955 52.037 -0.015 0.000 0.804 40 A CB 0.638 19.582 19.000 -0.094 0.000 1.064 40 A HN 1.988 nan 8.150 nan 0.000 0.499 41 S N 0.852 116.603 115.700 0.086 0.000 2.607 41 S HA 0.556 5.020 4.470 -0.010 0.000 0.273 41 S C -0.553 174.121 174.600 0.123 0.000 1.148 41 S CA -0.098 58.184 58.200 0.138 0.000 0.833 41 S CB 1.340 64.576 63.200 0.060 0.000 1.130 41 S HN 1.082 nan 8.310 nan 0.000 0.470 42 D N -0.031 120.452 120.400 0.139 0.000 2.697 42 D HA -0.210 4.424 4.640 -0.010 0.000 0.238 42 D C -1.074 175.325 176.300 0.166 0.000 1.152 42 D CA 0.813 54.884 54.000 0.118 0.000 0.666 42 D CB -1.274 39.569 40.800 0.073 0.000 1.037 42 D HN 0.599 nan 8.370 nan 0.000 0.423 43 Y N 1.200 121.511 120.300 0.019 0.000 2.353 43 Y HA 0.536 5.084 4.550 -0.004 0.000 0.340 43 Y C -0.237 175.634 175.900 -0.048 0.000 0.972 43 Y CA -1.238 56.859 58.100 -0.004 0.000 1.157 43 Y CB 0.596 39.066 38.460 0.016 0.000 1.157 43 Y HN 0.121 nan 8.280 nan 0.000 0.495 44 S N 6.190 121.935 115.700 0.076 0.000 2.599 44 S HA 0.867 5.331 4.470 -0.010 0.000 0.294 44 S C -1.055 173.289 174.600 -0.426 0.000 1.094 44 S CA -0.870 57.189 58.200 -0.235 0.000 0.931 44 S CB 2.174 65.311 63.200 -0.105 0.000 1.093 44 S HN 0.508 nan 8.310 nan 0.000 0.488 45 I N 2.023 122.180 120.570 -0.688 0.000 2.582 45 I HA 0.471 4.635 4.170 -0.010 0.000 0.292 45 I C -0.865 174.816 176.117 -0.727 0.000 1.066 45 I CA -0.606 60.350 61.300 -0.573 0.000 1.053 45 I CB 2.060 39.860 38.000 -0.333 0.000 1.241 45 I HN 0.687 nan 8.210 nan 0.000 0.421 46 H N 5.440 124.437 119.070 -0.122 0.000 2.679 46 H HA 0.448 4.997 4.556 -0.011 0.000 0.360 46 H C -1.371 173.945 175.328 -0.019 0.000 1.105 46 H CA -0.858 55.179 56.048 -0.018 0.000 1.196 46 H CB 3.095 32.923 29.762 0.111 0.000 1.636 46 H HN 0.282 nan 8.280 nan 0.000 0.531 47 L N 2.505 123.760 121.223 0.054 0.000 2.295 47 L HA 0.230 4.564 4.340 -0.010 0.000 0.285 47 L C -0.169 176.710 176.870 0.015 0.000 1.035 47 L CA -0.385 54.444 54.840 -0.017 0.000 0.806 47 L CB 1.155 43.166 42.059 -0.080 0.000 1.214 47 L HN 0.557 nan 8.230 nan 0.000 0.426 48 D N 3.524 123.923 120.400 -0.001 0.000 2.380 48 D HA 0.207 4.841 4.640 -0.010 0.000 0.230 48 D C 0.967 177.251 176.300 -0.026 0.000 1.154 48 D CA 0.020 54.012 54.000 -0.014 0.000 0.859 48 D CB 0.772 41.557 40.800 -0.024 0.000 1.045 48 D HN 0.550 nan 8.370 nan 0.000 0.495 49 R N 2.463 122.950 120.500 -0.022 0.000 2.189 49 R HA -0.098 4.236 4.340 -0.010 0.000 0.223 49 R C 1.647 177.933 176.300 -0.024 0.000 1.092 49 R CA 0.814 56.900 56.100 -0.025 0.000 0.989 49 R CB 0.148 30.437 30.300 -0.017 0.000 0.876 49 R HN 0.582 nan 8.270 nan 0.000 0.457 50 E N 0.212 120.398 120.200 -0.023 0.000 2.106 50 E HA -0.153 4.191 4.350 -0.010 0.000 0.192 50 E C 1.255 177.840 176.600 -0.024 0.000 0.984 50 E CA 1.723 58.109 56.400 -0.023 0.000 0.806 50 E CB 0.254 29.940 29.700 -0.023 0.000 0.750 50 E HN 0.383 nan 8.360 nan 0.000 0.458 51 T N -3.747 110.791 114.554 -0.027 0.000 3.010 51 T HA 0.185 4.529 4.350 -0.010 0.000 0.257 51 T C 0.398 175.079 174.700 -0.031 0.000 1.020 51 T CA 0.347 62.430 62.100 -0.027 0.000 0.938 51 T CB -0.135 68.717 68.868 -0.027 0.000 1.049 51 T HN 0.295 nan 8.240 nan 0.000 0.522 52 N N 0.853 119.530 118.700 -0.038 0.000 2.741 52 N HA -0.131 4.604 4.740 -0.010 0.000 0.250 52 N C -0.965 174.509 175.510 -0.059 0.000 1.115 52 N CA 0.741 53.758 53.050 -0.053 0.000 0.724 52 N CB -1.581 36.876 38.487 -0.050 0.000 1.090 52 N HN 0.434 nan 8.380 nan 0.000 0.558 53 T N 1.236 115.765 114.554 -0.042 0.000 2.832 53 T HA 0.395 4.740 4.350 -0.010 0.000 0.296 53 T C 0.448 175.128 174.700 -0.033 0.000 0.968 53 T CA -0.125 61.957 62.100 -0.029 0.000 1.107 53 T CB 1.097 69.957 68.868 -0.012 0.000 0.916 53 T HN 0.108 nan 8.240 nan 0.000 0.517 54 L N 3.963 125.159 121.223 -0.045 0.000 2.275 54 L HA 0.522 4.856 4.340 -0.010 0.000 0.288 54 L C -0.428 176.462 176.870 0.033 0.000 1.046 54 L CA -0.901 53.903 54.840 -0.061 0.000 0.805 54 L CB 0.736 42.698 42.059 -0.162 0.000 1.193 54 L HN 0.585 nan 8.230 nan 0.000 0.426 55 F N 2.948 122.835 119.950 -0.105 0.000 2.388 55 F HA 0.727 5.249 4.527 -0.008 0.000 0.358 55 F C 0.287 175.980 175.800 -0.179 0.000 1.122 55 F CA -0.926 56.992 58.000 -0.137 0.000 1.056 55 F CB 1.154 40.114 39.000 -0.066 0.000 1.155 55 F HN 0.325 nan 8.300 nan 0.000 0.461 56 G N 4.831 113.092 108.800 -0.898 0.000 2.388 56 G HA2 0.596 4.550 3.960 -0.010 0.000 0.330 56 G HA3 0.596 4.550 3.960 -0.010 0.000 0.330 56 G C -1.948 172.256 174.900 -1.161 0.000 1.142 56 G CA -0.851 43.610 45.100 -1.066 0.000 0.908 56 G HN 0.850 nan 8.290 nan 0.000 0.473 57 V N 3.063 122.612 119.914 -0.608 0.000 2.808 57 V HA 0.823 4.937 4.120 -0.010 0.000 0.308 57 V C -1.212 174.866 176.094 -0.028 0.000 1.099 57 V CA -0.629 61.458 62.300 -0.357 0.000 0.920 57 V CB 1.761 33.355 31.823 -0.381 0.000 1.014 57 V HN 1.087 nan 8.190 nan 0.000 0.425 58 L N 3.189 124.404 121.223 -0.012 0.000 2.568 58 L HA 0.863 5.197 4.340 -0.010 0.000 0.257 58 L C -0.440 176.430 176.870 0.000 0.000 1.024 58 L CA -0.423 54.422 54.840 0.009 0.000 0.854 58 L CB 1.741 43.709 42.059 -0.153 0.000 1.460 58 L HN 0.444 nan 8.230 nan 0.000 0.409 59 T N 1.227 115.777 114.554 -0.007 0.000 2.867 59 T HA 0.849 5.193 4.350 -0.010 0.000 0.282 59 T C -0.645 174.034 174.700 -0.035 0.000 1.000 59 T CA -0.610 61.474 62.100 -0.027 0.000 1.042 59 T CB 0.965 69.818 68.868 -0.025 0.000 0.973 59 T HN 0.903 nan 8.240 nan 0.000 0.465 60 R N 1.952 122.424 120.500 -0.046 0.000 2.680 60 R HA 0.548 4.882 4.340 -0.010 0.000 0.269 60 R C -3.410 172.889 176.300 -0.003 0.000 1.026 60 R CA -2.167 53.903 56.100 -0.050 0.000 0.889 60 R CB 1.101 31.299 30.300 -0.171 0.000 1.241 60 R HN 0.279 nan 8.270 nan 0.000 0.463 61 P HA 0.103 nan 4.420 nan 0.000 0.272 61 P C -0.336 177.034 177.300 0.118 0.000 1.230 61 P CA -0.409 62.725 63.100 0.056 0.000 0.788 61 P CB 0.962 32.689 31.700 0.044 0.000 0.949 62 K N 1.171 121.615 120.400 0.074 0.000 2.074 62 K HA -0.159 4.156 4.320 -0.010 0.000 0.209 62 K C 1.025 177.646 176.600 0.034 0.000 1.048 62 K CA 1.907 58.240 56.287 0.076 0.000 0.926 62 K CB -0.798 31.720 32.500 0.030 0.000 0.713 62 K HN 0.608 nan 8.250 nan 0.000 0.444 63 D N 0.590 120.981 120.400 -0.016 0.000 2.889 63 D HA -0.049 4.585 4.640 -0.010 0.000 0.243 63 D C 0.022 176.236 176.300 -0.144 0.000 1.270 63 D CA -0.450 53.482 54.000 -0.114 0.000 0.838 63 D CB -0.947 39.812 40.800 -0.068 0.000 1.040 63 D HN 0.361 nan 8.370 nan 0.000 0.480 64 H N -0.815 118.229 119.070 -0.044 0.000 2.730 64 H HA 0.325 4.873 4.556 -0.013 0.000 0.376 64 H C 0.043 175.343 175.328 -0.047 0.000 1.299 64 H CA -0.023 55.996 56.048 -0.048 0.000 1.447 64 H CB 0.274 29.995 29.762 -0.069 0.000 1.493 64 H HN 0.136 nan 8.280 nan 0.000 0.619 68 S N 0.148 115.876 115.700 0.046 0.000 2.528 68 S HA 0.161 4.626 4.470 -0.010 0.000 0.219 68 S C 1.728 176.362 174.600 0.057 0.000 0.985 68 S CA 0.860 59.087 58.200 0.046 0.000 0.914 68 S CB -0.557 62.663 63.200 0.035 0.000 0.776 68 S HN 0.417 nan 8.310 nan 0.000 0.526 69 L N 1.352 122.600 121.223 0.042 0.000 2.079 69 L HA 0.010 4.344 4.340 -0.010 0.000 0.210 69 L C -0.726 176.129 176.870 -0.026 0.000 1.081 69 L CA 1.189 56.024 54.840 -0.008 0.000 0.752 69 L CB -1.541 40.490 42.059 -0.047 0.000 0.896 69 L HN 0.283 nan 8.230 nan 0.000 0.433 70 P HA -0.143 nan 4.420 nan 0.000 0.221 70 P C 0.631 177.996 177.300 0.108 0.000 1.145 70 P CA 1.218 64.429 63.100 0.184 0.000 0.795 70 P CB -0.013 31.901 31.700 0.356 0.000 0.775 71 D N -3.018 117.430 120.400 0.080 0.000 2.340 71 D HA -0.035 4.599 4.640 -0.010 0.000 0.220 71 D C 0.393 176.709 176.300 0.027 0.000 1.039 71 D CA 0.465 54.499 54.000 0.056 0.000 0.866 71 D CB -0.565 40.261 40.800 0.044 0.000 0.913 71 D HN 0.328 nan 8.370 nan 0.000 0.523 72 H N 1.315 120.350 119.070 -0.060 0.000 2.562 72 H HA 0.110 4.660 4.556 -0.011 0.000 0.314 72 H C -1.256 174.029 175.328 -0.071 0.000 1.079 72 H CA -1.514 54.495 56.048 -0.066 0.000 1.349 72 H CB 1.740 31.450 29.762 -0.086 0.000 1.432 72 H HN -0.213 nan 8.280 nan 0.000 0.479 73 P HA -0.184 nan 4.420 nan 0.000 0.216 73 P C 0.383 177.779 177.300 0.160 0.000 1.150 73 P CA 0.653 63.774 63.100 0.035 0.000 0.843 73 P CB 0.284 31.958 31.700 -0.042 0.000 0.787 77 K N 1.151 121.681 120.400 0.217 0.000 2.057 77 K HA -0.058 4.256 4.320 -0.010 0.000 0.206 77 K C 1.613 178.507 176.600 0.491 0.000 1.050 77 K CA 1.536 58.029 56.287 0.344 0.000 0.935 77 K CB -0.035 32.677 32.500 0.354 0.000 0.715 77 K HN 0.272 nan 8.250 nan 0.000 0.439 78 W N 0.603 122.009 121.300 0.176 0.000 2.358 78 W HA -0.232 4.425 4.660 -0.005 0.000 0.303 78 W C 0.970 177.566 176.519 0.127 0.000 1.208 78 W CA 1.073 58.334 57.345 -0.140 0.000 1.274 78 W CB -0.160 29.055 29.460 -0.407 0.000 1.138 78 W HN 0.199 nan 8.180 nan 0.000 0.515 79 W N 0.479 121.866 121.300 0.144 0.000 2.338 79 W HA -0.145 4.509 4.660 -0.010 0.000 0.304 79 W C 2.768 179.275 176.519 -0.020 0.000 1.212 79 W CA 2.021 59.382 57.345 0.027 0.000 1.264 79 W CB -1.701 27.821 29.460 0.103 0.000 1.142 79 W HN -0.020 nan 8.180 nan 0.000 0.512 80 A N -0.559 122.432 122.820 0.285 0.000 1.902 80 A HA -0.184 4.130 4.320 -0.010 0.000 0.217 80 A C 1.242 178.899 177.584 0.123 0.000 1.181 80 A CA 1.663 53.811 52.037 0.184 0.000 0.623 80 A CB -1.282 17.832 19.000 0.191 0.000 0.818 80 A HN 0.342 nan 8.150 nan 0.000 0.443 84 D N 1.283 121.642 120.400 -0.068 0.000 2.310 84 D HA 0.011 4.645 4.640 -0.010 0.000 0.212 84 D C 0.922 177.195 176.300 -0.045 0.000 0.965 84 D CA 1.301 55.271 54.000 -0.050 0.000 0.879 84 D CB -0.375 40.394 40.800 -0.052 0.000 0.921 84 D HN 0.808 nan 8.370 nan 0.000 0.510 88 T N 0.094 114.613 114.554 -0.058 0.000 2.916 88 T HA 0.708 5.052 4.350 -0.010 0.000 0.292 88 T C -0.263 174.390 174.700 -0.077 0.000 1.055 88 T CA -0.980 61.067 62.100 -0.090 0.000 1.009 88 T CB 1.406 70.223 68.868 -0.084 0.000 1.118 88 T HN 0.524 nan 8.240 nan 0.000 0.497 89 N N 1.683 120.319 118.700 -0.106 0.000 2.381 89 N HA 0.270 5.004 4.740 -0.010 0.000 0.254 89 N C -1.682 173.797 175.510 -0.051 0.000 1.264 89 N CA -1.707 51.297 53.050 -0.078 0.000 0.942 89 N CB 0.416 38.842 38.487 -0.101 0.000 1.190 89 N HN 0.406 nan 8.380 nan 0.000 0.495 90 P HA -0.163 nan 4.420 nan 0.000 0.217 90 P C 0.309 177.613 177.300 0.007 0.000 1.151 90 P CA 1.447 64.543 63.100 -0.006 0.000 0.849 90 P CB 0.040 31.741 31.700 0.001 0.000 0.787 91 D N -2.835 117.569 120.400 0.006 0.000 2.319 91 D HA -0.025 4.609 4.640 -0.010 0.000 0.230 91 D C 0.414 176.759 176.300 0.074 0.000 1.094 91 D CA -0.228 53.802 54.000 0.051 0.000 0.856 91 D CB -0.976 39.872 40.800 0.079 0.000 0.915 91 D HN -0.009 nan 8.370 nan 0.000 0.517 92 N N -0.794 117.914 118.700 0.012 0.000 2.972 92 N HA -0.180 4.554 4.740 -0.010 0.000 0.225 92 N C -0.412 174.999 175.510 -0.165 0.000 0.883 92 N CA 1.174 54.231 53.050 0.012 0.000 1.010 92 N CB -1.696 36.885 38.487 0.156 0.000 1.052 92 N HN 0.542 nan 8.380 nan 0.000 0.598 93 S N 1.056 116.520 115.700 -0.393 0.000 2.576 93 S HA 0.449 4.913 4.470 -0.010 0.000 0.276 93 S C -2.398 171.803 174.600 -0.665 0.000 1.339 93 S CA -0.924 56.607 58.200 -1.115 0.000 1.039 93 S CB 1.466 63.904 63.200 -1.271 0.000 0.902 93 S HN 0.069 nan 8.310 nan 0.000 0.516 94 P HA 0.088 nan 4.420 nan 0.000 0.268 94 P C -0.304 176.875 177.300 -0.202 0.000 1.205 94 P CA -0.374 62.550 63.100 -0.293 0.000 0.771 94 P CB 0.251 31.862 31.700 -0.149 0.000 0.858 95 V N 4.184 124.031 119.914 -0.111 0.000 2.509 95 V HA -0.011 4.103 4.120 -0.010 0.000 0.297 95 V C 0.778 176.864 176.094 -0.014 0.000 1.014 95 V CA 0.940 63.204 62.300 -0.061 0.000 1.127 95 V CB -0.797 31.005 31.823 -0.036 0.000 0.925 95 V HN 0.617 nan 8.190 nan 0.000 0.480 96 Q N 3.505 123.307 119.800 0.003 0.000 2.340 96 Q HA 0.591 4.925 4.340 -0.010 0.000 0.276 96 Q C -1.413 174.633 176.000 0.077 0.000 1.048 96 Q CA -0.433 55.412 55.803 0.071 0.000 0.832 96 Q CB 2.434 31.201 28.738 0.049 0.000 1.373 96 Q HN 0.738 nan 8.270 nan 0.000 0.409 97 S N 1.751 117.526 115.700 0.126 0.000 2.549 97 S HA 0.398 4.862 4.470 -0.010 0.000 0.280 97 S C -1.553 173.150 174.600 0.173 0.000 1.109 97 S CA -0.806 57.464 58.200 0.116 0.000 0.905 97 S CB 1.539 64.790 63.200 0.086 0.000 1.081 97 S HN 0.596 nan 8.310 nan 0.000 0.477 98 D N 1.334 121.832 120.400 0.163 0.000 2.341 98 D HA 0.511 5.145 4.640 -0.010 0.000 0.245 98 D C -0.464 175.925 176.300 0.148 0.000 1.106 98 D CA -0.067 54.055 54.000 0.202 0.000 0.905 98 D CB 0.629 41.560 40.800 0.219 0.000 1.202 98 D HN 0.136 nan 8.370 nan 0.000 0.426 99 L N 0.921 122.226 121.223 0.138 0.000 2.332 99 L HA 0.436 4.770 4.340 -0.010 0.000 0.269 99 L C -0.266 176.670 176.870 0.111 0.000 1.016 99 L CA -0.943 53.960 54.840 0.105 0.000 0.809 99 L CB 1.736 43.856 42.059 0.101 0.000 1.280 99 L HN 0.092 nan 8.230 nan 0.000 0.447 100 V N 0.733 120.700 119.914 0.089 0.000 2.394 100 V HA 0.436 4.551 4.120 -0.010 0.000 0.282 100 V C -0.205 175.944 176.094 0.092 0.000 1.031 100 V CA -0.255 62.100 62.300 0.092 0.000 0.881 100 V CB 1.610 33.476 31.823 0.072 0.000 0.982 100 V HN 0.818 nan 8.190 nan 0.000 0.451 101 T N 8.694 123.309 114.554 0.102 0.000 2.779 101 T HA 0.324 4.668 4.350 -0.010 0.000 0.296 101 T C 0.998 175.765 174.700 0.111 0.000 0.938 101 T CA -0.016 62.148 62.100 0.106 0.000 1.119 101 T CB 0.747 69.672 68.868 0.095 0.000 0.891 101 T HN 0.620 nan 8.240 nan 0.000 0.526 102 L N 2.521 123.825 121.223 0.135 0.000 2.638 102 L HA 0.475 4.809 4.340 -0.010 0.000 0.232 102 L C -0.075 176.945 176.870 0.251 0.000 1.099 102 L CA 0.108 55.036 54.840 0.147 0.000 0.883 102 L CB 0.323 42.446 42.059 0.106 0.000 1.136 102 L HN 0.544 nan 8.230 nan 0.000 0.492 103 F N 0.028 120.018 119.950 0.067 0.000 2.672 103 F HA 0.477 5.000 4.527 -0.007 0.000 0.311 103 F C -1.044 174.844 175.800 0.147 0.000 1.113 103 F CA -0.851 57.196 58.000 0.077 0.000 0.996 103 F CB 1.097 40.123 39.000 0.043 0.000 1.286 103 F HN -0.158 nan 8.300 nan 0.000 0.441 106 P HA 0.000 nan 4.420 nan 0.000 0.216 106 P CA 0.000 62.917 63.100 -0.305 0.000 0.800 106 P CB 0.000 31.618 31.700 -0.137 0.000 0.726