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 3df2_1_V DATA FIRST_RESID 1 DATA SEQUENCE MFTINAEVRK EQGKGASRRL RAANKFPAII YGGKEAPLAI ELDHDKVMNM DATA SEQUENCE QAKAEFYSEV LTIVVDGKEI KVKAQDVQRH PYKPKLQHID FVRA 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.363 176.300 0.104 0.000 1.140 1 M CA 0.000 55.291 55.300 -0.016 0.000 0.988 1 M CB 0.000 32.589 32.600 -0.019 0.000 1.302 2 F N 0.886 120.821 119.950 -0.025 0.000 2.448 2 F HA -0.107 4.420 4.527 -0.000 0.000 0.366 2 F C 0.419 176.214 175.800 -0.008 0.000 1.110 2 F CA 1.387 59.385 58.000 -0.003 0.000 1.228 2 F CB -1.678 37.324 39.000 0.003 0.000 1.732 2 F HN 0.732 nan 8.300 nan 0.000 0.795 3 T N 0.991 115.616 114.554 0.117 0.000 2.867 3 T HA 0.518 4.868 4.350 -0.000 0.000 0.297 3 T C 0.242 175.010 174.700 0.113 0.000 0.989 3 T CA -0.331 61.815 62.100 0.077 0.000 1.159 3 T CB 1.049 69.938 68.868 0.036 0.000 0.928 3 T HN 0.429 nan 8.240 nan 0.000 0.538 4 I N 4.437 125.056 120.570 0.082 0.000 2.583 4 I HA 0.211 4.381 4.170 -0.000 0.000 0.276 4 I C 0.640 176.794 176.117 0.062 0.000 1.089 4 I CA -1.051 60.306 61.300 0.096 0.000 1.103 4 I CB 0.713 38.777 38.000 0.108 0.000 1.209 4 I HN 0.796 nan 8.210 nan 0.000 0.484 5 N N 5.349 124.079 118.700 0.050 0.000 2.297 5 N HA 0.533 5.273 4.740 -0.000 0.000 0.232 5 N C -0.280 175.248 175.510 0.029 0.000 1.311 5 N CA -0.057 53.011 53.050 0.030 0.000 0.897 5 N CB 1.822 40.321 38.487 0.020 0.000 1.137 5 N HN 0.597 nan 8.380 nan 0.000 0.449 6 A N -0.830 122.000 122.820 0.017 0.000 2.375 6 A HA 0.512 4.832 4.320 -0.000 0.000 0.299 6 A C -1.863 175.726 177.584 0.008 0.000 1.044 6 A CA -0.652 51.391 52.037 0.011 0.000 0.585 6 A CB 0.642 19.665 19.000 0.039 0.000 1.438 6 A HN 0.969 nan 8.150 nan 0.000 0.574 7 E N -0.676 119.529 120.200 0.008 0.000 2.392 7 E HA 0.473 4.823 4.350 -0.000 0.000 0.281 7 E C -1.245 175.364 176.600 0.014 0.000 1.088 7 E CA -1.002 55.404 56.400 0.010 0.000 0.850 7 E CB 0.941 30.642 29.700 0.003 0.000 1.267 7 E HN 0.828 nan 8.360 nan 0.000 0.438 8 V N 1.562 121.487 119.914 0.017 0.000 2.763 8 V HA 0.074 4.194 4.120 -0.000 0.000 0.306 8 V C 0.779 176.883 176.094 0.016 0.000 1.059 8 V CA -0.064 62.248 62.300 0.021 0.000 1.138 8 V CB 0.128 31.963 31.823 0.019 0.000 0.940 8 V HN 0.504 nan 8.190 nan 0.000 0.489 9 R N 3.109 123.621 120.500 0.020 0.000 2.389 9 R HA 0.127 4.467 4.340 -0.000 0.000 0.295 9 R C 1.244 177.552 176.300 0.013 0.000 1.075 9 R CA 0.012 56.121 56.100 0.016 0.000 1.005 9 R CB 0.426 30.738 30.300 0.020 0.000 0.987 9 R HN 0.760 nan 8.270 nan 0.000 0.452 10 K N 2.207 122.612 120.400 0.009 0.000 1.985 10 K HA -0.205 4.115 4.320 -0.000 0.000 0.210 10 K C -0.061 176.544 176.600 0.007 0.000 1.047 10 K CA 1.742 58.033 56.287 0.008 0.000 0.932 10 K CB 0.356 32.859 32.500 0.006 0.000 0.716 10 K HN 0.569 nan 8.250 nan 0.000 0.439 11 E N -1.414 118.789 120.200 0.006 0.000 4.087 11 E HA 0.231 4.581 4.350 -0.000 0.000 0.195 11 E C -0.795 175.807 176.600 0.003 0.000 0.963 11 E CA -0.719 55.683 56.400 0.004 0.000 1.167 11 E CB 0.371 30.072 29.700 0.002 0.000 1.838 11 E HN 0.318 nan 8.360 nan 0.000 0.390 12 Q N -1.409 118.390 119.800 -0.002 0.000 3.041 12 Q HA 0.520 4.860 4.340 -0.000 0.000 0.331 12 Q C -0.616 175.376 176.000 -0.013 0.000 0.822 12 Q CA -0.630 55.168 55.803 -0.009 0.000 0.881 12 Q CB 0.140 28.872 28.738 -0.010 0.000 1.442 12 Q HN 0.988 nan 8.270 nan 0.000 0.483 13 G N 0.077 108.863 108.800 -0.022 0.000 2.699 13 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.686 13 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.686 13 G C -0.014 174.874 174.900 -0.021 0.000 1.301 13 G CA -0.023 45.065 45.100 -0.021 0.000 0.816 13 G HN 0.838 nan 8.290 nan 0.000 0.595 14 K N -0.014 120.375 120.400 -0.020 0.000 2.127 14 K HA -0.162 4.158 4.320 -0.000 0.000 0.208 14 K C 2.671 179.266 176.600 -0.009 0.000 1.047 14 K CA 2.815 59.093 56.287 -0.016 0.000 0.927 14 K CB -0.651 31.841 32.500 -0.013 0.000 0.716 14 K HN 0.807 nan 8.250 nan 0.000 0.450 15 G N 0.222 109.018 108.800 -0.006 0.000 2.505 15 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.214 15 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.214 15 G C 1.523 176.423 174.900 0.000 0.000 1.237 15 G CA 1.003 46.102 45.100 -0.002 0.000 0.802 15 G HN 0.427 nan 8.290 nan 0.000 0.549 16 A N 0.826 123.645 122.820 -0.001 0.000 1.869 16 A HA -0.130 4.190 4.320 -0.000 0.000 0.218 16 A C 2.710 180.298 177.584 0.006 0.000 1.203 16 A CA 2.875 54.913 52.037 0.002 0.000 0.638 16 A CB -1.078 17.923 19.000 0.001 0.000 0.831 16 A HN 0.392 nan 8.150 nan 0.000 0.450 17 S N -0.556 115.145 115.700 0.001 0.000 2.368 17 S HA -0.286 4.184 4.470 -0.000 0.000 0.226 17 S C 2.073 176.686 174.600 0.020 0.000 1.044 17 S CA 1.930 60.135 58.200 0.008 0.000 1.062 17 S CB -0.445 62.746 63.200 -0.014 0.000 0.931 17 S HN 0.574 nan 8.310 nan 0.000 0.440 18 R N 1.248 121.755 120.500 0.011 0.000 2.103 18 R HA 0.017 4.357 4.340 -0.000 0.000 0.242 18 R C 2.411 178.721 176.300 0.017 0.000 1.142 18 R CA 1.521 57.630 56.100 0.015 0.000 0.960 18 R CB -0.369 29.936 30.300 0.009 0.000 0.858 18 R HN 0.362 nan 8.270 nan 0.000 0.439 19 R N -0.256 120.252 120.500 0.014 0.000 2.091 19 R HA -0.117 4.223 4.340 -0.000 0.000 0.238 19 R C 2.271 178.581 176.300 0.017 0.000 1.136 19 R CA 1.776 57.883 56.100 0.012 0.000 0.959 19 R CB -0.536 29.769 30.300 0.010 0.000 0.856 19 R HN 0.222 nan 8.270 nan 0.000 0.437 20 L N 0.257 121.494 121.223 0.024 0.000 1.990 20 L HA -0.248 4.092 4.340 -0.000 0.000 0.213 20 L C 2.507 179.402 176.870 0.042 0.000 1.072 20 L CA 1.620 56.480 54.840 0.033 0.000 0.755 20 L CB -0.585 41.500 42.059 0.044 0.000 0.889 20 L HN 0.178 nan 8.230 nan 0.000 0.432 21 R N 0.149 120.680 120.500 0.051 0.000 2.170 21 R HA -0.156 4.184 4.340 -0.000 0.000 0.242 21 R C 2.320 178.611 176.300 -0.015 0.000 1.145 21 R CA 1.152 57.268 56.100 0.026 0.000 0.984 21 R CB -0.573 29.733 30.300 0.010 0.000 0.869 21 R HN 0.418 nan 8.270 nan 0.000 0.455 22 A N 0.999 123.818 122.820 -0.001 0.000 2.070 22 A HA -0.011 4.309 4.320 -0.000 0.000 0.220 22 A C 1.650 179.232 177.584 -0.003 0.000 1.159 22 A CA 1.578 53.611 52.037 -0.007 0.000 0.656 22 A CB -0.014 18.987 19.000 0.001 0.000 0.800 22 A HN 0.331 nan 8.150 nan 0.000 0.453 23 A N -0.928 121.897 122.820 0.009 0.000 2.812 23 A HA 0.469 4.789 4.320 -0.000 0.000 0.294 23 A C 0.676 178.283 177.584 0.038 0.000 1.014 23 A CA 0.238 52.285 52.037 0.018 0.000 1.024 23 A CB -0.168 18.842 19.000 0.016 0.000 1.162 23 A HN 0.367 nan 8.150 nan 0.000 0.511 24 N N 0.373 119.098 118.700 0.042 0.000 3.078 24 N HA -0.255 4.485 4.740 -0.000 0.000 0.221 24 N C 0.094 175.717 175.510 0.188 0.000 0.163 24 N CA 2.195 55.319 53.050 0.124 0.000 3.866 24 N CB -1.407 37.178 38.487 0.164 0.000 1.005 24 N HN 0.661 nan 8.380 nan 0.000 0.246 25 K N 2.640 123.094 120.400 0.089 0.000 2.196 25 K HA -0.073 4.247 4.320 -0.000 0.000 0.254 25 K C 0.035 176.647 176.600 0.021 0.000 1.303 25 K CA 0.483 56.763 56.287 -0.010 0.000 1.306 25 K CB -1.198 31.286 32.500 -0.026 0.000 0.803 25 K HN 0.358 nan 8.250 nan 0.000 0.469 26 F N 2.572 122.578 119.950 0.094 0.000 2.379 26 F HA 0.520 5.047 4.527 0.000 0.000 0.332 26 F C -2.162 173.696 175.800 0.097 0.000 1.096 26 F CA -3.633 54.418 58.000 0.084 0.000 1.105 26 F CB 0.131 39.205 39.000 0.124 0.000 1.189 26 F HN 0.254 nan 8.300 nan 0.000 0.515 27 P HA 0.438 nan 4.420 nan 0.000 0.272 27 P C -1.107 176.437 177.300 0.406 0.000 1.240 27 P CA -0.029 63.187 63.100 0.195 0.000 0.791 27 P CB 1.504 33.264 31.700 0.100 0.000 0.978 28 A N 0.947 123.944 122.820 0.296 0.000 2.544 28 A HA 0.691 5.011 4.320 -0.000 0.000 0.291 28 A C -1.413 176.324 177.584 0.254 0.000 1.055 28 A CA -0.520 51.731 52.037 0.358 0.000 0.651 28 A CB 0.620 19.680 19.000 0.100 0.000 1.296 28 A HN 0.471 nan 8.150 nan 0.000 0.431 29 I N -2.041 118.665 120.570 0.228 0.000 2.865 29 I HA 0.789 4.959 4.170 -0.000 0.000 0.302 29 I C -0.933 175.269 176.117 0.141 0.000 1.140 29 I CA -0.818 60.604 61.300 0.202 0.000 1.021 29 I CB 1.895 40.064 38.000 0.281 0.000 1.233 29 I HN 0.455 nan 8.210 nan 0.000 0.427 30 I N 4.668 125.326 120.570 0.148 0.000 2.495 30 I HA 0.424 4.594 4.170 -0.000 0.000 0.277 30 I C -0.981 175.186 176.117 0.083 0.000 1.045 30 I CA -0.535 60.814 61.300 0.081 0.000 1.135 30 I CB 0.668 38.736 38.000 0.114 0.000 1.241 30 I HN 0.721 nan 8.210 nan 0.000 0.469 31 Y N 3.338 123.695 120.300 0.094 0.000 2.772 31 Y HA 0.921 5.471 4.550 -0.000 0.000 0.324 31 Y C 0.517 176.449 175.900 0.053 0.000 1.169 31 Y CA -1.972 56.166 58.100 0.064 0.000 1.198 31 Y CB 0.443 38.937 38.460 0.057 0.000 1.402 31 Y HN 0.589 nan 8.280 nan 0.000 0.577 32 G N -0.087 108.955 108.800 0.404 0.000 3.313 32 G HA2 0.461 4.421 3.960 -0.000 0.000 0.563 32 G HA3 0.461 4.421 3.960 -0.000 0.000 0.563 32 G C -0.198 174.768 174.900 0.110 0.000 1.037 32 G CA 0.029 45.277 45.100 0.247 0.000 0.848 32 G HN 2.401 nan 8.290 nan 0.000 0.416 33 G N 1.139 109.994 108.800 0.092 0.000 2.334 33 G HA2 0.431 4.391 3.960 -0.000 0.000 0.249 33 G HA3 0.431 4.391 3.960 -0.000 0.000 0.249 33 G C 0.629 175.558 174.900 0.048 0.000 1.327 33 G CA 0.346 45.480 45.100 0.055 0.000 0.979 33 G HN 0.993 nan 8.290 nan 0.000 0.471 34 K N 0.629 121.051 120.400 0.036 0.000 2.078 34 K HA 0.133 4.453 4.320 -0.000 0.000 0.203 34 K C 1.415 178.035 176.600 0.034 0.000 1.043 34 K CA 1.261 57.566 56.287 0.031 0.000 0.960 34 K CB -0.206 32.307 32.500 0.022 0.000 0.761 34 K HN 0.668 nan 8.250 nan 0.000 0.448 35 E N 0.546 120.767 120.200 0.036 0.000 2.391 35 E HA 0.238 4.588 4.350 -0.000 0.000 0.255 35 E C -0.824 175.808 176.600 0.052 0.000 1.187 35 E CA -0.539 55.883 56.400 0.038 0.000 0.941 35 E CB 0.798 30.518 29.700 0.034 0.000 1.010 35 E HN 0.206 nan 8.360 nan 0.000 0.458 36 A N 2.101 124.952 122.820 0.050 0.000 2.351 36 A HA 0.355 4.675 4.320 -0.000 0.000 0.257 36 A C -2.152 175.482 177.584 0.083 0.000 1.087 36 A CA -1.444 50.630 52.037 0.061 0.000 0.798 36 A CB -0.288 18.740 19.000 0.046 0.000 1.033 36 A HN 0.541 nan 8.150 nan 0.000 0.488 37 P HA 0.122 nan 4.420 nan 0.000 0.261 37 P C -0.785 176.584 177.300 0.114 0.000 1.173 37 P CA 0.176 63.368 63.100 0.154 0.000 0.760 37 P CB 0.209 32.021 31.700 0.187 0.000 0.783 38 L N 3.903 125.194 121.223 0.113 0.000 2.264 38 L HA 0.537 4.877 4.340 -0.000 0.000 0.289 38 L C 0.037 176.968 176.870 0.101 0.000 1.044 38 L CA -0.545 54.349 54.840 0.090 0.000 0.807 38 L CB 0.609 42.715 42.059 0.078 0.000 1.192 38 L HN 0.389 nan 8.230 nan 0.000 0.425 39 A N 7.390 130.259 122.820 0.081 0.000 3.004 39 A HA 0.382 4.702 4.320 -0.000 0.000 0.286 39 A C 0.462 178.085 177.584 0.065 0.000 1.632 39 A CA -0.612 51.471 52.037 0.078 0.000 1.339 39 A CB -1.143 17.890 19.000 0.055 0.000 1.136 39 A HN 0.699 nan 8.150 nan 0.000 0.577 40 I N -1.103 119.514 120.570 0.078 0.000 3.337 40 I HA 0.540 4.710 4.170 -0.000 0.000 0.246 40 I C 0.052 176.185 176.117 0.027 0.000 1.235 40 I CA -0.606 60.728 61.300 0.056 0.000 0.805 40 I CB 0.317 38.366 38.000 0.080 0.000 1.684 40 I HN 0.660 nan 8.210 nan 0.000 0.868 41 E N 1.700 121.889 120.200 -0.017 0.000 2.777 41 E HA 0.415 4.765 4.350 -0.000 0.000 0.375 41 E C -1.078 175.418 176.600 -0.174 0.000 1.093 41 E CA -0.572 55.773 56.400 -0.093 0.000 0.755 41 E CB -0.264 29.405 29.700 -0.051 0.000 1.595 41 E HN 0.593 nan 8.360 nan 0.000 0.380 42 L N 0.025 121.065 121.223 -0.305 0.000 2.468 42 L HA 0.368 4.708 4.340 -0.000 0.000 0.253 42 L C 0.638 177.260 176.870 -0.414 0.000 1.237 42 L CA -0.594 54.062 54.840 -0.308 0.000 0.823 42 L CB 0.198 42.095 42.059 -0.270 0.000 1.124 42 L HN 0.468 nan 8.230 nan 0.000 0.504 43 D N -1.398 118.877 120.400 -0.208 0.000 2.225 43 D HA 0.063 4.703 4.640 -0.000 0.000 0.248 43 D C 0.519 176.839 176.300 0.033 0.000 1.096 43 D CA -0.200 53.751 54.000 -0.082 0.000 0.863 43 D CB 1.287 42.081 40.800 -0.008 0.000 1.156 43 D HN 0.606 nan 8.370 nan 0.000 0.450 44 H N 3.511 122.653 119.070 0.119 0.000 2.312 44 H HA -0.142 4.414 4.556 -0.000 0.000 0.299 44 H C 0.788 176.234 175.328 0.197 0.000 1.051 44 H CA 2.376 58.664 56.048 0.401 0.000 1.227 44 H CB 0.009 29.988 29.762 0.362 0.000 1.389 44 H HN 0.470 nan 8.280 nan 0.000 0.524 45 D N -0.403 120.092 120.400 0.159 0.000 2.244 45 D HA -0.169 4.471 4.640 -0.000 0.000 0.197 45 D C 1.954 178.241 176.300 -0.022 0.000 1.006 45 D CA 1.587 55.609 54.000 0.037 0.000 0.888 45 D CB -0.051 40.797 40.800 0.081 0.000 0.912 45 D HN 0.241 nan 8.370 nan 0.000 0.452 46 K N -0.524 119.880 120.400 0.006 0.000 2.044 46 K HA 0.081 4.401 4.320 -0.000 0.000 0.204 46 K C 2.049 178.630 176.600 -0.032 0.000 1.045 46 K CA 0.232 56.515 56.287 -0.005 0.000 0.951 46 K CB -0.507 32.002 32.500 0.015 0.000 0.738 46 K HN -0.004 nan 8.250 nan 0.000 0.443 47 V N 1.100 121.009 119.914 -0.008 0.000 2.515 47 V HA -0.204 3.916 4.120 -0.000 0.000 0.250 47 V C 2.192 178.159 176.094 -0.211 0.000 1.058 47 V CA 1.555 63.828 62.300 -0.045 0.000 1.064 47 V CB -0.421 31.505 31.823 0.171 0.000 0.675 47 V HN 0.312 nan 8.190 nan 0.000 0.461 48 M N 1.168 120.630 119.600 -0.230 0.000 2.143 48 M HA -0.221 4.259 4.480 -0.000 0.000 0.258 48 M C 1.758 177.905 176.300 -0.255 0.000 1.071 48 M CA 1.915 57.013 55.300 -0.338 0.000 1.088 48 M CB -0.731 31.605 32.600 -0.439 0.000 1.360 48 M HN 0.375 nan 8.290 nan 0.000 0.404 49 N N -0.655 117.929 118.700 -0.194 0.000 2.250 49 N HA -0.033 4.707 4.740 -0.000 0.000 0.181 49 N C 1.731 177.129 175.510 -0.187 0.000 1.017 49 N CA 1.691 54.654 53.050 -0.146 0.000 0.866 49 N CB -0.345 38.094 38.487 -0.079 0.000 0.985 49 N HN 0.495 nan 8.380 nan 0.000 0.429 50 M N 1.140 120.584 119.600 -0.260 0.000 2.080 50 M HA -0.234 4.246 4.480 -0.000 0.000 0.260 50 M C 2.130 178.054 176.300 -0.628 0.000 1.068 50 M CA 1.696 56.800 55.300 -0.327 0.000 1.109 50 M CB -0.487 31.878 32.600 -0.392 0.000 1.342 50 M HN 0.111 nan 8.290 nan 0.000 0.405 51 Q N 0.888 120.111 119.800 -0.962 0.000 2.364 51 Q HA 0.000 4.340 4.340 -0.000 0.000 0.209 51 Q C 1.150 176.924 176.000 -0.377 0.000 0.977 51 Q CA 1.488 56.785 55.803 -0.843 0.000 0.885 51 Q CB -0.781 27.635 28.738 -0.535 0.000 0.941 51 Q HN 0.433 nan 8.270 nan 0.000 0.464 52 A N 0.545 123.217 122.820 -0.246 0.000 2.478 52 A HA 0.238 4.558 4.320 -0.000 0.000 0.239 52 A C -0.130 177.415 177.584 -0.066 0.000 1.480 52 A CA -0.073 51.898 52.037 -0.109 0.000 1.308 52 A CB -0.336 18.614 19.000 -0.084 0.000 0.899 52 A HN 0.070 nan 8.150 nan 0.000 0.600 53 K N -0.889 119.457 120.400 -0.090 0.000 2.578 53 K HA 0.375 4.695 4.320 -0.000 0.000 0.263 53 K C 0.552 177.122 176.600 -0.050 0.000 0.973 53 K CA 0.302 56.577 56.287 -0.019 0.000 0.909 53 K CB 0.631 33.162 32.500 0.051 0.000 1.326 53 K HN 0.262 nan 8.250 nan 0.000 0.440 54 A N 3.186 126.022 122.820 0.027 0.000 2.067 54 A HA -0.252 4.068 4.320 -0.000 0.000 0.224 54 A C 1.466 179.065 177.584 0.026 0.000 1.172 54 A CA 2.501 54.581 52.037 0.072 0.000 0.662 54 A CB -0.272 18.785 19.000 0.096 0.000 0.814 54 A HN 0.813 nan 8.150 nan 0.000 0.468 55 E N -1.344 118.879 120.200 0.038 0.000 2.085 55 E HA -0.183 4.167 4.350 -0.000 0.000 0.194 55 E C 1.547 178.038 176.600 -0.181 0.000 0.994 55 E CA 1.318 57.757 56.400 0.066 0.000 0.801 55 E CB -0.421 29.479 29.700 0.333 0.000 0.743 55 E HN 0.698 nan 8.360 nan 0.000 0.453 56 F N -0.513 119.078 119.950 -0.598 0.000 2.250 56 F HA -0.208 4.319 4.527 -0.000 0.000 0.301 56 F C 1.023 176.515 175.800 -0.513 0.000 1.077 56 F CA 1.361 58.844 58.000 -0.863 0.000 1.348 56 F CB 0.029 38.464 39.000 -0.942 0.000 1.040 56 F HN 0.120 nan 8.300 nan 0.000 0.509 57 Y N -2.122 118.139 120.300 -0.065 0.000 2.507 57 Y HA 0.241 4.791 4.550 -0.000 0.000 0.254 57 Y C 1.110 176.968 175.900 -0.070 0.000 1.171 57 Y CA -0.099 57.958 58.100 -0.072 0.000 1.238 57 Y CB 0.192 38.667 38.460 0.024 0.000 1.148 57 Y HN -0.132 nan 8.280 nan 0.000 0.525 58 S N -0.164 115.550 115.700 0.022 0.000 3.021 58 S HA 0.130 4.600 4.470 -0.000 0.000 0.252 58 S C -0.335 174.267 174.600 0.003 0.000 0.996 58 S CA -0.293 57.924 58.200 0.028 0.000 1.084 58 S CB 0.643 63.878 63.200 0.058 0.000 1.021 58 S HN 0.267 nan 8.310 nan 0.000 0.566 59 E N 1.111 121.276 120.200 -0.057 0.000 2.390 59 E HA 0.262 4.612 4.350 -0.000 0.000 0.280 59 E C -1.322 175.213 176.600 -0.107 0.000 0.992 59 E CA -0.512 55.874 56.400 -0.023 0.000 0.790 59 E CB 2.149 31.921 29.700 0.121 0.000 1.248 59 E HN -0.032 nan 8.360 nan 0.000 0.447 60 V N 5.102 124.979 119.914 -0.063 0.000 2.242 60 V HA 0.090 4.210 4.120 -0.000 0.000 0.242 60 V C 0.897 176.915 176.094 -0.127 0.000 1.240 60 V CA 0.064 62.297 62.300 -0.113 0.000 1.211 60 V CB -1.423 30.358 31.823 -0.071 0.000 1.338 60 V HN 0.412 nan 8.190 nan 0.000 0.499 61 L N 3.271 124.332 121.223 -0.270 0.000 2.489 61 L HA 0.217 4.557 4.340 -0.000 0.000 0.285 61 L C 0.828 177.570 176.870 -0.213 0.000 1.259 61 L CA 0.466 55.144 54.840 -0.270 0.000 0.828 61 L CB -0.216 41.458 42.059 -0.641 0.000 1.094 61 L HN 0.659 nan 8.230 nan 0.000 0.524 62 T N -1.005 113.482 114.554 -0.113 0.000 2.890 62 T HA 0.683 5.033 4.350 -0.000 0.000 0.295 62 T C -0.672 173.982 174.700 -0.077 0.000 0.993 62 T CA -0.679 61.365 62.100 -0.094 0.000 0.979 62 T CB 0.977 69.828 68.868 -0.029 0.000 0.967 62 T HN 0.232 nan 8.240 nan 0.000 0.441 63 I N 3.103 123.611 120.570 -0.103 0.000 2.437 63 I HA 0.508 4.678 4.170 -0.000 0.000 0.298 63 I C -0.009 176.102 176.117 -0.011 0.000 0.984 63 I CA -0.960 60.315 61.300 -0.041 0.000 1.214 63 I CB 1.931 39.915 38.000 -0.027 0.000 1.365 63 I HN 0.509 nan 8.210 nan 0.000 0.469 64 V N 6.270 126.190 119.914 0.010 0.000 2.427 64 V HA 0.734 4.854 4.120 -0.000 0.000 0.286 64 V C -0.281 175.822 176.094 0.015 0.000 1.034 64 V CA -0.632 61.674 62.300 0.009 0.000 0.893 64 V CB 1.429 33.258 31.823 0.011 0.000 0.982 64 V HN 0.570 nan 8.190 nan 0.000 0.452 65 V N 0.367 120.288 119.914 0.012 0.000 2.969 65 V HA 0.623 4.743 4.120 -0.000 0.000 0.304 65 V C -0.040 176.061 176.094 0.012 0.000 1.192 65 V CA -0.833 61.476 62.300 0.015 0.000 0.962 65 V CB 1.860 33.697 31.823 0.022 0.000 1.045 65 V HN 0.760 nan 8.190 nan 0.000 0.428 66 D N 2.130 122.537 120.400 0.011 0.000 2.808 66 D HA -0.244 4.396 4.640 -0.000 0.000 0.195 66 D C 1.243 177.547 176.300 0.007 0.000 1.057 66 D CA 2.707 56.713 54.000 0.009 0.000 1.026 66 D CB -1.301 39.505 40.800 0.010 0.000 1.115 66 D HN 2.115 nan 8.370 nan 0.000 0.421 67 G N 0.349 109.153 108.800 0.006 0.000 2.367 67 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.181 67 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.181 67 G C 0.326 175.227 174.900 0.003 0.000 1.000 67 G CA 0.617 45.719 45.100 0.004 0.000 0.693 67 G HN 0.685 nan 8.290 nan 0.000 0.480 68 K N 0.155 120.557 120.400 0.003 0.000 2.359 68 K HA 0.850 5.170 4.320 -0.000 0.000 0.261 68 K C -0.259 176.340 176.600 -0.001 0.000 1.050 68 K CA -0.295 55.992 56.287 0.000 0.000 1.053 68 K CB 1.285 33.786 32.500 0.001 0.000 1.492 68 K HN 0.319 nan 8.250 nan 0.000 0.640 69 E N -0.207 119.989 120.200 -0.006 0.000 2.460 69 E HA 0.245 4.595 4.350 -0.000 0.000 0.277 69 E C 0.161 176.751 176.600 -0.017 0.000 1.010 69 E CA -0.771 55.622 56.400 -0.012 0.000 0.838 69 E CB 1.067 30.757 29.700 -0.016 0.000 1.448 69 E HN 0.600 nan 8.360 nan 0.000 0.462 70 I N -2.683 117.868 120.570 -0.032 0.000 5.139 70 I HA 0.329 4.499 4.170 -0.000 0.000 0.334 70 I C -0.780 175.300 176.117 -0.062 0.000 1.217 70 I CA 0.182 61.460 61.300 -0.036 0.000 1.448 70 I CB -0.950 37.034 38.000 -0.027 0.000 1.538 70 I HN 0.629 nan 8.210 nan 0.000 0.527 71 K N 1.880 122.224 120.400 -0.093 0.000 7.487 71 K HA 0.014 4.334 4.320 -0.000 0.000 0.616 71 K C -0.239 176.260 176.600 -0.168 0.000 2.591 71 K CA 1.023 57.230 56.287 -0.132 0.000 1.991 71 K CB -0.839 31.609 32.500 -0.086 0.000 2.106 71 K HN 0.619 nan 8.250 nan 0.000 0.261 72 V N -2.686 117.068 119.914 -0.266 0.000 3.089 72 V HA 0.773 4.893 4.120 -0.000 0.000 0.312 72 V C -1.223 174.699 176.094 -0.287 0.000 1.433 72 V CA -0.989 61.153 62.300 -0.264 0.000 1.025 72 V CB 2.282 33.921 31.823 -0.307 0.000 1.077 72 V HN 0.568 nan 8.190 nan 0.000 0.478 73 K N 0.750 121.018 120.400 -0.220 0.000 2.371 73 K HA 0.811 5.131 4.320 -0.000 0.000 0.251 73 K C -0.465 176.091 176.600 -0.073 0.000 0.934 73 K CA -0.088 56.099 56.287 -0.165 0.000 0.798 73 K CB 1.928 34.374 32.500 -0.090 0.000 1.204 73 K HN 1.261 nan 8.250 nan 0.000 0.427 74 A N 3.686 126.461 122.820 -0.076 0.000 2.444 74 A HA 0.086 4.406 4.320 -0.000 0.000 0.287 74 A C 0.823 178.452 177.584 0.075 0.000 1.195 74 A CA 0.124 52.215 52.037 0.090 0.000 0.858 74 A CB 0.161 19.240 19.000 0.132 0.000 1.117 74 A HN 0.578 nan 8.150 nan 0.000 0.521 75 Q N 0.935 120.773 119.800 0.064 0.000 1.865 75 Q HA 0.092 4.432 4.340 -0.000 0.000 0.268 75 Q C -0.136 175.839 176.000 -0.041 0.000 0.961 75 Q CA 0.910 56.715 55.803 0.004 0.000 0.870 75 Q CB 0.003 28.742 28.738 0.002 0.000 0.929 75 Q HN 0.837 nan 8.270 nan 0.000 0.450 76 D N -0.448 119.915 120.400 -0.062 0.000 2.457 76 D HA 0.386 5.026 4.640 -0.000 0.000 0.240 76 D C -1.566 174.652 176.300 -0.136 0.000 1.041 76 D CA -0.541 53.401 54.000 -0.096 0.000 0.861 76 D CB 2.146 42.915 40.800 -0.051 0.000 1.394 76 D HN -0.009 nan 8.370 nan 0.000 0.473 77 V N 3.166 122.998 119.914 -0.136 0.000 2.487 77 V HA 0.373 4.493 4.120 -0.000 0.000 0.298 77 V C -0.968 175.065 176.094 -0.101 0.000 1.028 77 V CA -0.454 61.773 62.300 -0.123 0.000 0.860 77 V CB 1.557 33.342 31.823 -0.064 0.000 0.991 77 V HN 0.486 nan 8.190 nan 0.000 0.427 78 Q N 7.169 126.912 119.800 -0.095 0.000 2.810 78 Q HA 0.350 4.690 4.340 -0.000 0.000 0.236 78 Q C -0.033 175.929 176.000 -0.062 0.000 1.278 78 Q CA -0.360 55.416 55.803 -0.046 0.000 1.065 78 Q CB 0.491 29.244 28.738 0.024 0.000 1.364 78 Q HN 0.758 nan 8.270 nan 0.000 0.570 79 R N -0.317 120.149 120.500 -0.056 0.000 2.582 79 R HA 0.225 4.565 4.340 -0.000 0.000 0.271 79 R C -0.155 176.143 176.300 -0.003 0.000 1.078 79 R CA -0.767 55.313 56.100 -0.034 0.000 1.127 79 R CB 0.501 30.790 30.300 -0.018 0.000 1.038 79 R HN 0.381 nan 8.270 nan 0.000 0.500 80 H N 1.945 120.972 119.070 -0.072 0.000 3.092 80 H HA -0.027 4.529 4.556 -0.000 0.000 0.332 80 H C -1.501 173.805 175.328 -0.037 0.000 1.029 80 H CA -0.362 55.636 56.048 -0.084 0.000 1.376 80 H CB 0.846 30.508 29.762 -0.167 0.000 1.329 80 H HN 0.450 nan 8.280 nan 0.000 0.598 81 P HA -0.167 nan 4.420 nan 0.000 0.217 81 P C -0.189 177.294 177.300 0.305 0.000 1.148 81 P CA 2.110 65.251 63.100 0.068 0.000 0.828 81 P CB 0.078 31.811 31.700 0.056 0.000 0.783 82 Y N -5.399 115.064 120.300 0.271 0.000 2.532 82 Y HA 0.449 4.999 4.550 0.000 0.000 0.282 82 Y C 0.236 176.217 175.900 0.134 0.000 1.013 82 Y CA -0.726 57.477 58.100 0.173 0.000 1.159 82 Y CB 0.061 38.592 38.460 0.119 0.000 1.393 82 Y HN -0.384 nan 8.280 nan 0.000 0.580 83 K N 3.369 123.549 120.400 -0.367 0.000 2.201 83 K HA 0.331 4.651 4.320 -0.000 0.000 0.278 83 K C -2.722 173.750 176.600 -0.213 0.000 1.027 83 K CA -2.074 53.893 56.287 -0.533 0.000 0.909 83 K CB 0.930 32.726 32.500 -1.174 0.000 1.062 83 K HN -0.108 nan 8.250 nan 0.000 0.465 84 P HA -0.091 nan 4.420 nan 0.000 0.254 84 P C -1.308 175.978 177.300 -0.022 0.000 1.467 84 P CA 0.569 63.640 63.100 -0.049 0.000 1.281 84 P CB -0.156 31.522 31.700 -0.038 0.000 1.754 85 K N 0.763 121.170 120.400 0.011 0.000 2.842 85 K HA 0.494 4.814 4.320 -0.000 0.000 0.293 85 K C -1.465 175.191 176.600 0.093 0.000 1.068 85 K CA -1.088 55.269 56.287 0.116 0.000 0.827 85 K CB 0.532 33.153 32.500 0.201 0.000 1.524 85 K HN -0.034 nan 8.250 nan 0.000 0.368 86 L N -0.264 121.077 121.223 0.197 0.000 2.286 86 L HA 0.516 4.856 4.340 -0.000 0.000 0.265 86 L C 0.389 177.152 176.870 -0.178 0.000 1.012 86 L CA -0.819 53.963 54.840 -0.097 0.000 0.818 86 L CB 1.608 43.422 42.059 -0.407 0.000 1.337 86 L HN 0.818 nan 8.230 nan 0.000 0.438 87 Q N -1.384 118.271 119.800 -0.241 0.000 2.519 87 Q HA 0.181 4.521 4.340 -0.000 0.000 0.248 87 Q C -0.643 175.362 176.000 0.009 0.000 0.804 87 Q CA -0.071 55.668 55.803 -0.107 0.000 0.979 87 Q CB 1.392 30.118 28.738 -0.019 0.000 1.282 87 Q HN 0.627 nan 8.270 nan 0.000 0.558 88 H N -0.171 118.809 119.070 -0.149 0.000 3.046 88 H HA 0.560 5.116 4.556 -0.000 0.000 0.361 88 H C -1.930 173.366 175.328 -0.053 0.000 1.235 88 H CA -1.278 54.773 56.048 0.004 0.000 1.146 88 H CB 1.349 31.130 29.762 0.031 0.000 1.859 88 H HN 0.115 nan 8.280 nan 0.000 0.548 89 I N 0.185 120.343 120.570 -0.686 0.000 2.752 89 I HA 0.497 4.667 4.170 -0.000 0.000 0.295 89 I C -1.333 174.285 176.117 -0.831 0.000 1.219 89 I CA -0.722 60.203 61.300 -0.625 0.000 1.030 89 I CB 2.318 40.126 38.000 -0.319 0.000 1.259 89 I HN 0.423 nan 8.210 nan 0.000 0.423 90 D N 4.762 124.831 120.400 -0.552 0.000 2.168 90 D HA 0.627 5.267 4.640 -0.000 0.000 0.246 90 D C -1.175 174.944 176.300 -0.301 0.000 1.050 90 D CA 0.305 54.099 54.000 -0.344 0.000 0.857 90 D CB 1.314 42.081 40.800 -0.054 0.000 1.169 90 D HN 0.444 nan 8.370 nan 0.000 0.453 91 F N 0.708 120.510 119.950 -0.247 0.000 2.546 91 F HA 0.521 5.048 4.527 -0.000 0.000 0.320 91 F C -0.293 175.228 175.800 -0.465 0.000 1.076 91 F CA -1.291 56.545 58.000 -0.273 0.000 0.928 91 F CB 1.849 40.751 39.000 -0.164 0.000 1.189 91 F HN -0.055 nan 8.300 nan 0.000 0.465 92 V N 3.466 123.298 119.914 -0.136 0.000 2.326 92 V HA 0.308 4.428 4.120 -0.000 0.000 0.281 92 V C 0.131 176.150 176.094 -0.126 0.000 1.015 92 V CA -0.885 61.282 62.300 -0.222 0.000 0.823 92 V CB 1.207 32.944 31.823 -0.143 0.000 1.009 92 V HN 0.679 nan 8.190 nan 0.000 0.436 93 R N 2.900 123.342 120.500 -0.096 0.000 2.478 93 R HA 0.288 4.628 4.340 -0.000 0.000 0.281 93 R C 0.242 176.510 176.300 -0.054 0.000 0.939 93 R CA 1.145 57.210 56.100 -0.058 0.000 1.120 93 R CB 0.194 30.484 30.300 -0.015 0.000 0.885 93 R HN 0.958 nan 8.270 nan 0.000 0.415 94 A N 0.000 122.782 122.820 -0.064 0.000 2.254 94 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 94 A CA 0.000 52.005 52.037 -0.054 0.000 0.836 94 A CB 0.000 18.963 19.000 -0.062 0.000 0.831 94 A HN 0.000 nan 8.150 nan 0.000 0.486