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 2hjd_1_A DATA FIRST_RESID 12 DATA SEQUENCE FELRPVIGLT RGLSSADIET LTANAIRLHR QLLEKADQLF QVLPDDIKIG DATA SEQUENCE TAAGGEQHLE YIEAMIEMHA QMSAVNTLVG LLGFIPKVS 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 12 F HA 0.000 nan 4.527 nan 0.000 0.279 12 F C 0.000 175.791 175.800 -0.015 0.000 0.967 12 F CA 0.000 57.990 58.000 -0.016 0.000 1.383 12 F CB 0.000 38.989 39.000 -0.018 0.000 1.145 13 E N 0.463 120.653 120.200 -0.017 0.000 2.042 13 E HA 0.145 4.495 4.350 0.000 0.000 0.189 13 E C 0.518 177.110 176.600 -0.013 0.000 0.974 13 E CA 0.966 57.357 56.400 -0.015 0.000 0.806 13 E CB 0.558 30.249 29.700 -0.015 0.000 0.769 13 E HN 0.474 nan 8.360 nan 0.000 0.451 14 L N 2.832 124.046 121.223 -0.015 0.000 2.389 14 L HA 0.157 4.497 4.340 0.000 0.000 0.265 14 L C 1.084 177.945 176.870 -0.014 0.000 1.167 14 L CA -0.458 54.374 54.840 -0.014 0.000 1.045 14 L CB 0.210 42.260 42.059 -0.015 0.000 1.351 14 L HN 0.088 nan 8.230 nan 0.000 0.419 15 R N 1.696 122.189 120.500 -0.012 0.000 2.119 15 R HA -0.170 4.170 4.340 0.000 0.000 0.246 15 R C -0.574 175.720 176.300 -0.010 0.000 1.146 15 R CA 1.398 57.491 56.100 -0.011 0.000 0.962 15 R CB -1.700 28.595 30.300 -0.009 0.000 0.863 15 R HN 0.463 nan 8.270 nan 0.000 0.442 16 P HA -0.063 nan 4.420 nan 0.000 0.221 16 P C 1.420 178.713 177.300 -0.010 0.000 1.145 16 P CA 0.709 63.804 63.100 -0.009 0.000 0.795 16 P CB -0.005 31.690 31.700 -0.008 0.000 0.775 17 V N -0.524 119.382 119.914 -0.013 0.000 2.490 17 V HA -0.227 3.893 4.120 0.000 0.000 0.250 17 V C 2.224 178.309 176.094 -0.015 0.000 1.061 17 V CA 1.481 63.772 62.300 -0.015 0.000 1.064 17 V CB -1.006 30.805 31.823 -0.019 0.000 0.670 17 V HN 0.114 nan 8.190 nan 0.000 0.461 18 I N 0.897 121.458 120.570 -0.014 0.000 2.226 18 I HA -0.172 3.998 4.170 0.000 0.000 0.245 18 I C 2.556 178.667 176.117 -0.010 0.000 1.100 18 I CA 1.803 63.096 61.300 -0.013 0.000 1.374 18 I CB -0.891 37.103 38.000 -0.011 0.000 1.057 18 I HN 0.406 nan 8.210 nan 0.000 0.413 19 G N 0.860 109.655 108.800 -0.009 0.000 2.403 19 G HA2 -0.109 3.851 3.960 0.000 0.000 0.216 19 G HA3 -0.109 3.851 3.960 0.000 0.000 0.216 19 G C 1.714 176.610 174.900 -0.007 0.000 1.154 19 G CA 0.196 45.292 45.100 -0.007 0.000 0.784 19 G HN 0.247 nan 8.290 nan 0.000 0.538 20 L N 1.245 122.463 121.223 -0.008 0.000 2.191 20 L HA -0.046 4.294 4.340 0.000 0.000 0.212 20 L C 2.984 179.849 176.870 -0.009 0.000 1.103 20 L CA 1.635 56.470 54.840 -0.008 0.000 0.769 20 L CB -0.382 41.672 42.059 -0.009 0.000 0.908 20 L HN 0.423 nan 8.230 nan 0.000 0.438 21 T N -4.145 110.403 114.554 -0.011 0.000 3.060 21 T HA 0.078 4.428 4.350 0.000 0.000 0.249 21 T C 1.005 175.700 174.700 -0.008 0.000 1.079 21 T CA -0.436 61.657 62.100 -0.011 0.000 1.013 21 T CB -0.053 68.805 68.868 -0.017 0.000 0.975 21 T HN 0.093 nan 8.240 nan 0.000 0.518 22 R N 1.114 121.610 120.500 -0.007 0.000 2.583 22 R HA 0.321 4.661 4.340 0.000 0.000 0.274 22 R C 1.555 177.853 176.300 -0.003 0.000 0.998 22 R CA 1.261 57.358 56.100 -0.004 0.000 1.081 22 R CB -0.177 30.121 30.300 -0.004 0.000 0.940 22 R HN 0.578 nan 8.270 nan 0.000 0.413 23 G N 2.103 110.903 108.800 -0.001 0.000 2.179 23 G HA2 -0.286 3.674 3.960 0.000 0.000 0.260 23 G HA3 -0.286 3.674 3.960 0.000 0.000 0.260 23 G C 0.210 175.111 174.900 0.001 0.000 0.977 23 G CA -0.207 44.893 45.100 0.000 0.000 0.641 23 G HN 0.434 nan 8.290 nan 0.000 0.533 24 L N 1.597 122.820 121.223 -0.000 0.000 2.439 24 L HA 0.555 4.895 4.340 0.000 0.000 0.261 24 L C 1.417 178.289 176.870 0.004 0.000 1.153 24 L CA -0.027 54.813 54.840 -0.000 0.000 0.808 24 L CB 1.305 43.361 42.059 -0.004 0.000 1.126 24 L HN 0.430 nan 8.230 nan 0.000 0.460 25 S N -0.752 114.951 115.700 0.006 0.000 2.610 25 S HA 0.111 4.581 4.470 0.000 0.000 0.273 25 S C 1.080 175.689 174.600 0.016 0.000 1.274 25 S CA -0.218 57.990 58.200 0.013 0.000 1.023 25 S CB 1.582 64.791 63.200 0.014 0.000 0.962 25 S HN 0.728 nan 8.310 nan 0.000 0.523 26 S N 1.823 117.540 115.700 0.028 0.000 2.402 26 S HA -0.167 4.303 4.470 0.000 0.000 0.233 26 S C 1.930 176.554 174.600 0.040 0.000 1.030 26 S CA 0.902 59.127 58.200 0.042 0.000 1.003 26 S CB -1.209 62.040 63.200 0.081 0.000 0.813 26 S HN 1.130 nan 8.310 nan 0.000 0.477 27 A N 2.160 125.004 122.820 0.038 0.000 1.898 27 A HA -0.090 4.230 4.320 0.000 0.000 0.216 27 A C 2.043 179.637 177.584 0.017 0.000 1.181 27 A CA 1.580 53.639 52.037 0.035 0.000 0.620 27 A CB -0.755 18.263 19.000 0.031 0.000 0.819 27 A HN 0.519 nan 8.150 nan 0.000 0.442 28 D N -0.040 120.365 120.400 0.008 0.000 2.123 28 D HA -0.061 4.579 4.640 0.000 0.000 0.200 28 D C 1.925 178.217 176.300 -0.013 0.000 0.976 28 D CA 0.961 54.960 54.000 -0.001 0.000 0.831 28 D CB -0.279 40.520 40.800 -0.001 0.000 0.974 28 D HN 0.495 nan 8.370 nan 0.000 0.469 29 I N 1.095 121.654 120.570 -0.018 0.000 2.226 29 I HA -0.243 3.927 4.170 0.000 0.000 0.245 29 I C 2.473 178.550 176.117 -0.067 0.000 1.100 29 I CA 1.078 62.354 61.300 -0.040 0.000 1.374 29 I CB -0.213 37.761 38.000 -0.043 0.000 1.057 29 I HN 0.027 nan 8.210 nan 0.000 0.413 30 E N 0.696 120.860 120.200 -0.061 0.000 2.106 30 E HA -0.189 4.161 4.350 0.000 0.000 0.192 30 E C 1.998 178.568 176.600 -0.050 0.000 0.984 30 E CA 1.653 58.002 56.400 -0.086 0.000 0.806 30 E CB 0.089 29.776 29.700 -0.022 0.000 0.750 30 E HN 0.364 nan 8.360 nan 0.000 0.458 31 T N 1.352 115.892 114.554 -0.023 0.000 2.708 31 T HA -0.134 4.216 4.350 0.000 0.000 0.266 31 T C 1.838 176.524 174.700 -0.022 0.000 1.037 31 T CA 1.277 63.368 62.100 -0.014 0.000 1.146 31 T CB -0.188 68.677 68.868 -0.005 0.000 0.865 31 T HN 0.160 nan 8.240 nan 0.000 0.435 32 L N 0.682 121.887 121.223 -0.030 0.000 2.046 32 L HA -0.124 4.216 4.340 0.000 0.000 0.208 32 L C 2.926 179.771 176.870 -0.041 0.000 1.077 32 L CA 1.249 56.071 54.840 -0.031 0.000 0.747 32 L CB -1.062 40.978 42.059 -0.033 0.000 0.896 32 L HN 0.289 nan 8.230 nan 0.000 0.432 33 T N -0.193 114.323 114.554 -0.064 0.000 2.746 33 T HA -0.156 4.194 4.350 0.000 0.000 0.267 33 T C 2.013 176.679 174.700 -0.057 0.000 1.039 33 T CA 1.288 63.340 62.100 -0.081 0.000 1.142 33 T CB -0.250 68.532 68.868 -0.142 0.000 0.866 33 T HN 0.443 nan 8.240 nan 0.000 0.444 34 A N 2.339 125.133 122.820 -0.044 0.000 1.898 34 A HA -0.142 4.178 4.320 0.000 0.000 0.216 34 A C 2.273 179.852 177.584 -0.008 0.000 1.181 34 A CA 1.482 53.507 52.037 -0.020 0.000 0.620 34 A CB -0.660 18.336 19.000 -0.008 0.000 0.819 34 A HN 0.359 nan 8.150 nan 0.000 0.442 35 N N 0.586 119.280 118.700 -0.009 0.000 2.104 35 N HA -0.126 4.614 4.740 0.000 0.000 0.190 35 N C 1.874 177.385 175.510 0.002 0.000 1.024 35 N CA 1.677 54.726 53.050 -0.003 0.000 0.853 35 N CB -0.633 37.851 38.487 -0.005 0.000 1.008 35 N HN 0.465 nan 8.380 nan 0.000 0.424 36 A N 1.061 123.878 122.820 -0.005 0.000 1.908 36 A HA -0.089 4.231 4.320 0.000 0.000 0.218 36 A C 2.321 179.921 177.584 0.027 0.000 1.181 36 A CA 1.040 53.078 52.037 0.001 0.000 0.627 36 A CB -0.702 18.285 19.000 -0.021 0.000 0.818 36 A HN 0.254 nan 8.150 nan 0.000 0.445 37 I N -0.960 119.620 120.570 0.017 0.000 2.226 37 I HA -0.258 3.912 4.170 0.000 0.000 0.245 37 I C 2.750 178.912 176.117 0.076 0.000 1.100 37 I CA 1.276 62.605 61.300 0.049 0.000 1.374 37 I CB -0.365 37.646 38.000 0.020 0.000 1.057 37 I HN 0.295 nan 8.210 nan 0.000 0.413 38 R N 0.229 120.753 120.500 0.039 0.000 2.092 38 R HA -0.156 4.184 4.340 0.000 0.000 0.231 38 R C 2.291 178.604 176.300 0.021 0.000 1.119 38 R CA 1.122 57.238 56.100 0.026 0.000 0.970 38 R CB -0.514 29.794 30.300 0.013 0.000 0.864 38 R HN 0.242 nan 8.270 nan 0.000 0.440 39 L N 0.493 121.734 121.223 0.030 0.000 2.046 39 L HA -0.189 4.151 4.340 0.000 0.000 0.208 39 L C 2.318 179.205 176.870 0.028 0.000 1.077 39 L CA 2.095 56.948 54.840 0.022 0.000 0.747 39 L CB -0.823 41.251 42.059 0.023 0.000 0.896 39 L HN 0.176 nan 8.230 nan 0.000 0.432 40 H N -0.177 118.876 119.070 -0.028 0.000 2.352 40 H HA -0.159 4.397 4.556 0.000 0.000 0.299 40 H C 2.329 177.635 175.328 -0.036 0.000 1.097 40 H CA 2.284 58.310 56.048 -0.037 0.000 1.311 40 H CB -0.042 29.698 29.762 -0.037 0.000 1.377 40 H HN 0.323 nan 8.280 nan 0.000 0.504 41 R N -0.083 120.307 120.500 -0.183 0.000 2.081 41 R HA -0.125 4.216 4.340 0.000 0.000 0.235 41 R C 2.574 178.774 176.300 -0.166 0.000 1.131 41 R CA 1.801 57.772 56.100 -0.216 0.000 0.960 41 R CB -0.160 30.102 30.300 -0.064 0.000 0.856 41 R HN 0.585 nan 8.270 nan 0.000 0.436 42 Q N 0.428 120.169 119.800 -0.098 0.000 2.119 42 Q HA -0.076 4.264 4.340 0.000 0.000 0.201 42 Q C 2.179 178.131 176.000 -0.080 0.000 0.972 42 Q CA 1.027 56.790 55.803 -0.067 0.000 0.847 42 Q CB -0.028 28.689 28.738 -0.035 0.000 0.903 42 Q HN 0.363 nan 8.270 nan 0.000 0.433 43 L N 0.234 121.393 121.223 -0.105 0.000 2.156 43 L HA -0.144 4.196 4.340 0.000 0.000 0.208 43 L C 2.262 179.051 176.870 -0.135 0.000 1.095 43 L CA 0.709 55.490 54.840 -0.099 0.000 0.770 43 L CB -0.287 41.723 42.059 -0.081 0.000 0.914 43 L HN 0.268 nan 8.230 nan 0.000 0.439 44 L N -0.279 120.809 121.223 -0.226 0.000 2.027 44 L HA -0.201 4.139 4.340 0.000 0.000 0.206 44 L C 2.673 179.481 176.870 -0.104 0.000 1.074 44 L CA 1.088 55.803 54.840 -0.208 0.000 0.745 44 L CB -0.269 41.600 42.059 -0.316 0.000 0.898 44 L HN 0.257 nan 8.230 nan 0.000 0.433 45 E N 0.602 120.747 120.200 -0.092 0.000 2.058 45 E HA -0.266 4.084 4.350 0.000 0.000 0.194 45 E C 2.142 178.740 176.600 -0.005 0.000 0.997 45 E CA 1.498 57.874 56.400 -0.040 0.000 0.801 45 E CB -0.101 29.576 29.700 -0.038 0.000 0.746 45 E HN 0.016 nan 8.360 nan 0.000 0.450 46 K N 0.344 120.737 120.400 -0.012 0.000 2.009 46 K HA -0.110 4.211 4.320 0.000 0.000 0.210 46 K C 2.013 178.649 176.600 0.059 0.000 1.049 46 K CA 1.601 57.897 56.287 0.016 0.000 0.929 46 K CB -0.788 31.711 32.500 -0.002 0.000 0.714 46 K HN 0.207 nan 8.250 nan 0.000 0.440 47 A N 1.414 124.263 122.820 0.047 0.000 1.978 47 A HA -0.192 4.128 4.320 0.000 0.000 0.220 47 A C 1.838 179.574 177.584 0.253 0.000 1.170 47 A CA 2.076 54.193 52.037 0.133 0.000 0.636 47 A CB -0.486 18.530 19.000 0.027 0.000 0.810 47 A HN 0.373 nan 8.150 nan 0.000 0.448 48 D N -0.404 120.079 120.400 0.137 0.000 2.097 48 D HA -0.142 4.498 4.640 0.000 0.000 0.195 48 D C 2.265 178.665 176.300 0.167 0.000 0.989 48 D CA 1.566 55.649 54.000 0.138 0.000 0.827 48 D CB -0.451 40.383 40.800 0.057 0.000 0.966 48 D HN 0.628 nan 8.370 nan 0.000 0.456 49 Q N -0.297 119.572 119.800 0.115 0.000 2.096 49 Q HA -0.145 4.195 4.340 0.000 0.000 0.204 49 Q C 2.156 178.220 176.000 0.107 0.000 0.982 49 Q CA 0.826 56.683 55.803 0.091 0.000 0.850 49 Q CB -0.088 28.686 28.738 0.060 0.000 0.901 49 Q HN 0.187 nan 8.270 nan 0.000 0.422 50 L N -0.559 120.760 121.223 0.160 0.000 2.093 50 L HA -0.140 4.200 4.340 0.000 0.000 0.208 50 L C 2.038 178.978 176.870 0.116 0.000 1.085 50 L CA 1.531 56.475 54.840 0.174 0.000 0.755 50 L CB -0.719 41.513 42.059 0.288 0.000 0.904 50 L HN 0.185 nan 8.230 nan 0.000 0.435 51 F N 0.100 120.043 119.950 -0.012 0.000 2.134 51 F HA -0.235 4.292 4.527 0.000 0.000 0.299 51 F C 2.521 178.221 175.800 -0.167 0.000 1.097 51 F CA 1.327 59.163 58.000 -0.274 0.000 1.264 51 F CB -0.119 38.727 39.000 -0.257 0.000 1.001 51 F HN 0.138 nan 8.300 nan 0.000 0.479 52 Q N 0.384 120.190 119.800 0.010 0.000 2.096 52 Q HA -0.156 4.184 4.340 0.000 0.000 0.204 52 Q C 2.433 178.334 176.000 -0.164 0.000 0.982 52 Q CA 2.164 57.935 55.803 -0.054 0.000 0.850 52 Q CB -1.528 27.232 28.738 0.036 0.000 0.901 52 Q HN 0.542 nan 8.270 nan 0.000 0.422 53 V N -1.783 118.056 119.914 -0.126 0.000 3.510 53 V HA 0.086 4.207 4.120 0.000 0.000 0.270 53 V C 1.272 177.263 176.094 -0.172 0.000 1.201 53 V CA 0.135 62.365 62.300 -0.117 0.000 1.166 53 V CB -0.944 30.846 31.823 -0.055 0.000 0.825 53 V HN 0.047 nan 8.190 nan 0.000 0.484 54 L N 1.261 122.304 121.223 -0.301 0.000 2.439 54 L HA 0.326 4.666 4.340 0.000 0.000 0.269 54 L C -1.913 174.776 176.870 -0.303 0.000 1.179 54 L CA -1.561 53.081 54.840 -0.331 0.000 0.828 54 L CB 0.175 41.906 42.059 -0.547 0.000 1.106 54 L HN 0.097 nan 8.230 nan 0.000 0.467 55 P HA -0.015 nan 4.420 nan 0.000 0.269 55 P C -0.074 177.103 177.300 -0.205 0.000 1.217 55 P CA -0.189 62.806 63.100 -0.175 0.000 0.783 55 P CB 0.534 32.156 31.700 -0.131 0.000 0.898 56 D N 1.051 121.360 120.400 -0.151 0.000 2.144 56 D HA -0.161 4.479 4.640 0.000 0.000 0.200 56 D C 1.220 177.449 176.300 -0.118 0.000 0.978 56 D CA 1.282 55.203 54.000 -0.132 0.000 0.833 56 D CB -0.360 40.388 40.800 -0.087 0.000 0.961 56 D HN 0.574 nan 8.370 nan 0.000 0.470 57 D N 1.020 121.356 120.400 -0.106 0.000 2.221 57 D HA -0.153 4.487 4.640 0.000 0.000 0.204 57 D C 2.217 178.445 176.300 -0.121 0.000 0.982 57 D CA 0.609 54.554 54.000 -0.091 0.000 0.857 57 D CB -0.315 40.440 40.800 -0.075 0.000 0.934 57 D HN 0.326 nan 8.370 nan 0.000 0.475 58 I N 0.540 121.001 120.570 -0.183 0.000 2.429 58 I HA -0.127 4.043 4.170 0.000 0.000 0.247 58 I C 2.515 178.492 176.117 -0.234 0.000 1.099 58 I CA 0.375 61.511 61.300 -0.273 0.000 1.422 58 I CB -0.090 37.670 38.000 -0.400 0.000 1.112 58 I HN -0.180 nan 8.210 nan 0.000 0.430 59 K N 1.106 121.356 120.400 -0.250 0.000 2.063 59 K HA -0.157 4.164 4.320 0.000 0.000 0.208 59 K C 2.050 178.642 176.600 -0.014 0.000 1.048 59 K CA 1.521 57.704 56.287 -0.172 0.000 0.928 59 K CB -0.176 32.166 32.500 -0.264 0.000 0.713 59 K HN 0.320 nan 8.250 nan 0.000 0.442 60 I N -0.776 119.768 120.570 -0.043 0.000 2.286 60 I HA -0.112 4.058 4.170 0.000 0.000 0.245 60 I C 1.531 177.648 176.117 -0.001 0.000 1.104 60 I CA 1.274 62.568 61.300 -0.009 0.000 1.397 60 I CB -0.041 37.946 38.000 -0.022 0.000 1.072 60 I HN 0.481 nan 8.210 nan 0.000 0.417 61 G N -0.530 108.255 108.800 -0.026 0.000 2.198 61 G HA2 -0.204 3.756 3.960 0.000 0.000 0.156 61 G HA3 -0.204 3.756 3.960 0.000 0.000 0.156 61 G C 0.857 175.748 174.900 -0.014 0.000 1.012 61 G CA 0.316 45.410 45.100 -0.010 0.000 0.692 61 G HN 0.367 nan 8.290 nan 0.000 0.492 62 T N -0.908 113.629 114.554 -0.028 0.000 3.118 62 T HA 0.749 5.099 4.350 0.000 0.000 0.260 62 T C 1.023 175.707 174.700 -0.027 0.000 1.139 62 T CA 2.069 64.156 62.100 -0.022 0.000 1.085 62 T CB 0.065 68.918 68.868 -0.025 0.000 0.934 62 T HN 1.929 nan 8.240 nan 0.000 0.518 63 A N -0.116 122.677 122.820 -0.046 0.000 2.547 63 A HA 0.831 5.151 4.320 0.000 0.000 0.297 63 A C -1.063 176.475 177.584 -0.077 0.000 1.056 63 A CA -0.135 51.873 52.037 -0.048 0.000 0.688 63 A CB 1.160 20.123 19.000 -0.061 0.000 1.282 63 A HN 1.164 nan 8.150 nan 0.000 0.400 64 A N 1.032 123.848 122.820 -0.007 0.000 2.429 64 A HA 0.965 5.286 4.320 0.000 0.000 0.289 64 A C 0.043 177.756 177.584 0.215 0.000 1.043 64 A CA 0.281 52.370 52.037 0.088 0.000 0.722 64 A CB 0.847 19.945 19.000 0.163 0.000 1.243 64 A HN 2.858 nan 8.150 nan 0.000 0.415 65 G N 0.257 109.302 108.800 0.408 0.000 2.361 65 G HA2 0.682 4.642 3.960 0.000 0.000 0.331 65 G HA3 0.682 4.642 3.960 0.000 0.000 0.331 65 G C 0.371 175.382 174.900 0.186 0.000 1.324 65 G CA 0.708 45.952 45.100 0.239 0.000 0.984 65 G HN 2.937 nan 8.290 nan 0.000 0.586 66 G N -2.392 106.474 108.800 0.111 0.000 2.619 66 G HA2 0.520 4.480 3.960 0.000 0.000 0.686 66 G HA3 0.520 4.480 3.960 0.000 0.000 0.686 66 G C 0.627 175.576 174.900 0.083 0.000 1.256 66 G CA 1.149 46.299 45.100 0.083 0.000 0.826 66 G HN 2.292 nan 8.290 nan 0.000 0.619 67 E N -0.334 119.900 120.200 0.056 0.000 2.153 67 E HA -0.144 4.206 4.350 0.000 0.000 0.194 67 E C 2.364 179.004 176.600 0.067 0.000 0.988 67 E CA 2.204 58.633 56.400 0.048 0.000 0.811 67 E CB -0.375 29.345 29.700 0.033 0.000 0.746 67 E HN 0.941 nan 8.360 nan 0.000 0.466 68 Q N -1.355 118.492 119.800 0.079 0.000 2.123 68 Q HA -0.175 4.165 4.340 0.000 0.000 0.199 68 Q C 2.298 178.403 176.000 0.174 0.000 0.966 68 Q CA 1.489 57.348 55.803 0.094 0.000 0.845 68 Q CB -0.141 28.630 28.738 0.054 0.000 0.907 68 Q HN 0.735 nan 8.270 nan 0.000 0.439 69 H N 0.435 119.542 119.070 0.062 0.000 2.357 69 H HA -0.028 4.529 4.556 0.000 0.000 0.301 69 H C 1.804 177.220 175.328 0.148 0.000 1.082 69 H CA 1.526 57.639 56.048 0.109 0.000 1.342 69 H CB -0.237 29.567 29.762 0.070 0.000 1.389 69 H HN 0.230 nan 8.280 nan 0.000 0.511 70 L N 0.199 121.433 121.223 0.019 0.000 2.083 70 L HA -0.133 4.207 4.340 0.000 0.000 0.209 70 L C 2.582 179.447 176.870 -0.009 0.000 1.083 70 L CA 1.765 56.565 54.840 -0.067 0.000 0.752 70 L CB -0.483 41.558 42.059 -0.030 0.000 0.899 70 L HN 0.437 nan 8.230 nan 0.000 0.433 71 E N -0.022 120.211 120.200 0.055 0.000 2.077 71 E HA -0.295 4.055 4.350 0.000 0.000 0.193 71 E C 2.221 178.873 176.600 0.086 0.000 0.989 71 E CA 1.441 57.877 56.400 0.060 0.000 0.800 71 E CB -0.190 29.556 29.700 0.077 0.000 0.746 71 E HN 0.486 nan 8.360 nan 0.000 0.452 72 Y N 1.110 121.444 120.300 0.056 0.000 2.200 72 Y HA -0.122 4.428 4.550 0.000 0.000 0.290 72 Y C 1.927 177.870 175.900 0.071 0.000 1.137 72 Y CA 1.552 59.710 58.100 0.097 0.000 1.163 72 Y CB -0.205 38.367 38.460 0.186 0.000 0.988 72 Y HN 0.021 nan 8.280 nan 0.000 0.518 73 I N 0.341 120.823 120.570 -0.147 0.000 2.286 73 I HA -0.283 3.887 4.170 0.000 0.000 0.248 73 I C 2.190 178.189 176.117 -0.197 0.000 1.115 73 I CA 1.743 62.900 61.300 -0.239 0.000 1.392 73 I CB -0.378 37.514 38.000 -0.180 0.000 1.065 73 I HN 0.335 nan 8.210 nan 0.000 0.418 74 E N 0.877 121.003 120.200 -0.124 0.000 2.106 74 E HA -0.186 4.164 4.350 0.000 0.000 0.192 74 E C 2.361 178.904 176.600 -0.095 0.000 0.984 74 E CA 1.181 57.531 56.400 -0.083 0.000 0.806 74 E CB -0.150 29.523 29.700 -0.045 0.000 0.750 74 E HN 0.506 nan 8.360 nan 0.000 0.458 75 A N 1.330 124.077 122.820 -0.122 0.000 1.902 75 A HA -0.192 4.128 4.320 0.000 0.000 0.217 75 A C 2.157 179.646 177.584 -0.159 0.000 1.181 75 A CA 1.287 53.256 52.037 -0.113 0.000 0.623 75 A CB -0.280 18.672 19.000 -0.080 0.000 0.818 75 A HN 0.112 nan 8.150 nan 0.000 0.443 76 M N -0.505 118.931 119.600 -0.275 0.000 2.132 76 M HA -0.018 4.462 4.480 0.000 0.000 0.263 76 M C 2.190 178.473 176.300 -0.028 0.000 1.065 76 M CA 1.238 56.408 55.300 -0.217 0.000 1.122 76 M CB -1.197 31.214 32.600 -0.315 0.000 1.365 76 M HN 0.421 nan 8.290 nan 0.000 0.411 77 I N -0.118 120.438 120.570 -0.024 0.000 2.226 77 I HA -0.305 3.866 4.170 0.000 0.000 0.245 77 I C 2.495 178.631 176.117 0.031 0.000 1.100 77 I CA 1.394 62.715 61.300 0.035 0.000 1.374 77 I CB -0.462 37.531 38.000 -0.012 0.000 1.057 77 I HN 0.416 nan 8.210 nan 0.000 0.413 78 E N 0.922 121.114 120.200 -0.013 0.000 2.077 78 E HA -0.273 4.077 4.350 0.000 0.000 0.193 78 E C 2.346 178.942 176.600 -0.007 0.000 0.989 78 E CA 1.140 57.534 56.400 -0.010 0.000 0.800 78 E CB -0.029 29.656 29.700 -0.024 0.000 0.746 78 E HN 0.285 nan 8.360 nan 0.000 0.452 79 M N 0.678 120.250 119.600 -0.047 0.000 2.067 79 M HA -0.186 4.294 4.480 0.000 0.000 0.260 79 M C 1.984 178.255 176.300 -0.049 0.000 1.069 79 M CA 1.783 57.037 55.300 -0.076 0.000 1.117 79 M CB -0.871 31.619 32.600 -0.184 0.000 1.334 79 M HN 0.296 nan 8.290 nan 0.000 0.407 80 H N -0.141 118.933 119.070 0.006 0.000 2.353 80 H HA -0.048 4.509 4.556 0.000 0.000 0.300 80 H C 2.015 177.341 175.328 -0.002 0.000 1.090 80 H CA 1.866 57.917 56.048 0.005 0.000 1.327 80 H CB -0.494 29.260 29.762 -0.013 0.000 1.383 80 H HN 0.508 nan 8.280 nan 0.000 0.508 81 A N 1.005 123.894 122.820 0.115 0.000 1.877 81 A HA -0.179 4.141 4.320 0.000 0.000 0.216 81 A C 2.361 179.965 177.584 0.034 0.000 1.186 81 A CA 1.554 53.624 52.037 0.055 0.000 0.620 81 A CB -0.469 18.550 19.000 0.032 0.000 0.822 81 A HN 0.316 nan 8.150 nan 0.000 0.443 82 Q N -0.692 119.127 119.800 0.032 0.000 2.224 82 Q HA -0.083 4.257 4.340 0.000 0.000 0.203 82 Q C 1.949 177.956 176.000 0.012 0.000 0.970 82 Q CA 1.230 57.047 55.803 0.024 0.000 0.865 82 Q CB -0.210 28.548 28.738 0.033 0.000 0.922 82 Q HN 0.740 nan 8.270 nan 0.000 0.445 83 M N 0.077 119.684 119.600 0.012 0.000 2.296 83 M HA -0.136 4.345 4.480 0.000 0.000 0.265 83 M C 2.211 178.481 176.300 -0.050 0.000 1.064 83 M CA 1.516 56.781 55.300 -0.059 0.000 1.109 83 M CB -0.131 32.434 32.600 -0.058 0.000 1.396 83 M HN 0.201 nan 8.290 nan 0.000 0.430 84 S N 0.280 115.972 115.700 -0.014 0.000 2.423 84 S HA -0.034 4.436 4.470 0.000 0.000 0.231 84 S C 1.955 176.538 174.600 -0.027 0.000 1.014 84 S CA 0.873 59.063 58.200 -0.017 0.000 0.965 84 S CB -0.403 62.795 63.200 -0.004 0.000 0.785 84 S HN 0.444 nan 8.310 nan 0.000 0.495 85 A N 1.757 124.562 122.820 -0.026 0.000 1.854 85 A HA 0.146 4.466 4.320 0.000 0.000 0.214 85 A C 2.410 179.967 177.584 -0.045 0.000 1.192 85 A CA 1.393 53.413 52.037 -0.028 0.000 0.611 85 A CB -1.178 17.811 19.000 -0.019 0.000 0.832 85 A HN 0.413 nan 8.150 nan 0.000 0.442 86 V N 1.361 121.240 119.914 -0.059 0.000 2.252 86 V HA -0.319 3.801 4.120 0.000 0.000 0.249 86 V C 2.337 178.379 176.094 -0.087 0.000 1.056 86 V CA 2.337 64.588 62.300 -0.083 0.000 1.022 86 V CB -1.077 30.665 31.823 -0.135 0.000 0.641 86 V HN 0.560 nan 8.190 nan 0.000 0.445 87 N N -0.001 118.648 118.700 -0.085 0.000 2.120 87 N HA -0.137 4.603 4.740 0.000 0.000 0.188 87 N C 1.892 177.368 175.510 -0.057 0.000 1.024 87 N CA 1.967 54.975 53.050 -0.071 0.000 0.852 87 N CB -0.711 37.741 38.487 -0.059 0.000 1.003 87 N HN 0.498 nan 8.380 nan 0.000 0.424 88 T N 1.593 116.118 114.554 -0.049 0.000 2.777 88 T HA 0.044 4.394 4.350 0.000 0.000 0.266 88 T C 2.136 176.805 174.700 -0.051 0.000 1.040 88 T CA 0.565 62.640 62.100 -0.042 0.000 1.141 88 T CB -0.170 68.678 68.868 -0.033 0.000 0.868 88 T HN 0.124 nan 8.240 nan 0.000 0.444 89 L N 0.595 121.782 121.223 -0.061 0.000 2.056 89 L HA -0.053 4.287 4.340 0.000 0.000 0.207 89 L C 2.674 179.481 176.870 -0.105 0.000 1.078 89 L CA 0.737 55.533 54.840 -0.075 0.000 0.749 89 L CB -0.634 41.381 42.059 -0.073 0.000 0.901 89 L HN 0.122 nan 8.230 nan 0.000 0.433 90 V N 0.348 120.196 119.914 -0.109 0.000 2.287 90 V HA -0.262 3.858 4.120 0.000 0.000 0.248 90 V C 2.590 178.617 176.094 -0.112 0.000 1.053 90 V CA 2.156 64.374 62.300 -0.136 0.000 1.027 90 V CB -1.199 30.561 31.823 -0.104 0.000 0.646 90 V HN 0.595 nan 8.190 nan 0.000 0.447 91 G N -0.784 107.973 108.800 -0.071 0.000 2.448 91 G HA2 -0.181 3.779 3.960 0.000 0.000 0.219 91 G HA3 -0.181 3.779 3.960 0.000 0.000 0.219 91 G C 1.535 176.409 174.900 -0.043 0.000 1.127 91 G CA 0.738 45.811 45.100 -0.046 0.000 0.766 91 G HN 0.493 nan 8.290 nan 0.000 0.552 92 L N -0.528 120.661 121.223 -0.057 0.000 2.270 92 L HA 0.153 4.493 4.340 0.000 0.000 0.210 92 L C 2.520 179.353 176.870 -0.061 0.000 1.104 92 L CA 0.081 54.892 54.840 -0.047 0.000 0.804 92 L CB -0.175 41.856 42.059 -0.046 0.000 0.937 92 L HN 0.219 nan 8.230 nan 0.000 0.450 93 L N 0.136 121.285 121.223 -0.123 0.000 2.131 93 L HA 0.115 4.455 4.340 0.000 0.000 0.206 93 L C 1.475 178.270 176.870 -0.125 0.000 1.087 93 L CA 1.922 56.639 54.840 -0.206 0.000 0.767 93 L CB -0.431 41.364 42.059 -0.440 0.000 0.917 93 L HN 0.313 nan 8.230 nan 0.000 0.441 94 G N -1.930 106.829 108.800 -0.069 0.000 2.179 94 G HA2 -0.208 3.753 3.960 0.000 0.000 0.220 94 G HA3 -0.208 3.753 3.960 0.000 0.000 0.220 94 G C 0.244 175.312 174.900 0.281 0.000 0.990 94 G CA 0.084 45.258 45.100 0.124 0.000 0.646 94 G HN 0.832 nan 8.290 nan 0.000 0.517 95 F N -2.002 117.944 119.950 -0.007 0.000 2.829 95 F HA 0.642 5.169 4.527 0.000 0.000 0.319 95 F C -0.957 174.839 175.800 -0.007 0.000 1.153 95 F CA -2.214 55.782 58.000 -0.006 0.000 0.912 95 F CB 0.350 39.347 39.000 -0.004 0.000 1.292 95 F HN 0.002 nan 8.300 nan 0.000 0.447 96 I N 3.898 124.537 120.570 0.114 0.000 2.379 96 I HA 0.293 4.463 4.170 0.000 0.000 0.290 96 I C -2.009 174.187 176.117 0.131 0.000 1.063 96 I CA -1.691 59.624 61.300 0.024 0.000 1.351 96 I CB 0.318 38.346 38.000 0.046 0.000 1.410 96 I HN 0.459 nan 8.210 nan 0.000 0.505 97 P HA 0.285 nan 4.420 nan 0.000 0.279 97 P C -0.332 177.025 177.300 0.095 0.000 1.252 97 P CA -0.501 62.675 63.100 0.127 0.000 0.811 97 P CB 0.827 32.529 31.700 0.002 0.000 1.035 98 K N 0.829 121.294 120.400 0.109 0.000 2.237 98 K HA 0.420 4.740 4.320 0.000 0.000 0.270 98 K C 0.451 177.080 176.600 0.048 0.000 1.015 98 K CA -0.223 56.105 56.287 0.068 0.000 0.949 98 K CB 0.134 32.670 32.500 0.062 0.000 0.976 98 K HN 0.344 nan 8.250 nan 0.000 0.472 99 V N -0.190 119.745 119.914 0.036 0.000 4.775 99 V HA 0.299 4.419 4.120 0.000 0.000 0.152 99 V C 0.583 176.690 176.094 0.022 0.000 1.073 99 V CA 0.398 62.715 62.300 0.027 0.000 1.342 99 V CB 1.125 32.962 31.823 0.024 0.000 1.910 99 V HN 0.821 nan 8.190 nan 0.000 0.522 100 S N 0.000 115.712 115.700 0.021 0.000 2.498 100 S HA 0.000 4.470 4.470 0.000 0.000 0.327 100 S CA 0.000 58.210 58.200 0.016 0.000 1.107 100 S CB 0.000 63.207 63.200 0.012 0.000 0.593 100 S HN 0.000 nan 8.310 nan 0.000 0.517