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 2wdg_1_T DATA FIRST_RESID 8 DATA SEQUENCE RNLSALKRHR QSLKRRLRNK AKKSAIKTLS KKAIQLAQEG KAEEALKIMR DATA SEQUENCE KAESLIDKAA KGSTLHKNAA ARRKSRLMRK VRQLLEAAGA PLIGGGLSA 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 8 R HA 0.000 nan 4.340 nan 0.000 0.208 8 R C 0.000 176.304 176.300 0.007 0.000 0.893 8 R CA 0.000 56.103 56.100 0.005 0.000 0.921 8 R CB 0.000 30.303 30.300 0.005 0.000 0.687 9 N N 1.477 120.181 118.700 0.008 0.000 2.370 9 N HA 0.367 5.107 4.740 -0.000 0.000 0.303 9 N C -1.366 174.150 175.510 0.010 0.000 1.103 9 N CA -0.463 52.593 53.050 0.010 0.000 0.848 9 N CB 2.652 41.147 38.487 0.012 0.000 1.235 9 N HN -0.016 nan 8.380 nan 0.000 0.496 10 L N 0.744 121.975 121.223 0.012 0.000 2.313 10 L HA 0.329 4.669 4.340 -0.000 0.000 0.283 10 L C 0.179 177.058 176.870 0.015 0.000 1.013 10 L CA -0.391 54.456 54.840 0.012 0.000 0.816 10 L CB 1.074 43.139 42.059 0.010 0.000 1.236 10 L HN 0.440 nan 8.230 nan 0.000 0.419 11 S N 4.412 120.120 115.700 0.013 0.000 3.033 11 S HA 0.128 4.598 4.470 -0.000 0.000 0.258 11 S C 1.056 175.667 174.600 0.019 0.000 1.207 11 S CA 0.370 58.579 58.200 0.015 0.000 1.248 11 S CB -0.000 63.206 63.200 0.011 0.000 0.932 11 S HN 0.732 nan 8.310 nan 0.000 0.472 12 A N 0.888 123.721 122.820 0.022 0.000 2.348 12 A HA 0.275 4.595 4.320 -0.000 0.000 0.224 12 A C 1.628 179.235 177.584 0.039 0.000 1.227 12 A CA -0.187 51.864 52.037 0.024 0.000 0.885 12 A CB -0.286 18.724 19.000 0.017 0.000 0.933 12 A HN 0.594 nan 8.150 nan 0.000 0.506 13 L N -1.685 119.567 121.223 0.048 0.000 2.465 13 L HA 0.166 4.506 4.340 -0.000 0.000 0.224 13 L C 1.687 178.608 176.870 0.085 0.000 1.145 13 L CA 2.052 56.942 54.840 0.084 0.000 0.834 13 L CB -0.625 41.477 42.059 0.073 0.000 0.944 13 L HN 0.247 nan 8.230 nan 0.000 0.451 14 K N -0.102 120.328 120.400 0.049 0.000 2.148 14 K HA -0.099 4.221 4.320 -0.000 0.000 0.204 14 K C 2.066 178.696 176.600 0.050 0.000 1.050 14 K CA 0.569 56.877 56.287 0.034 0.000 0.942 14 K CB 0.005 32.518 32.500 0.021 0.000 0.724 14 K HN 0.231 nan 8.250 nan 0.000 0.446 15 R N -0.121 120.415 120.500 0.061 0.000 2.193 15 R HA -0.123 4.217 4.340 -0.000 0.000 0.229 15 R C 1.937 178.305 176.300 0.113 0.000 1.110 15 R CA 1.257 57.394 56.100 0.063 0.000 0.988 15 R CB -0.537 29.789 30.300 0.043 0.000 0.871 15 R HN 0.578 nan 8.270 nan 0.000 0.458 16 H N 0.143 119.215 119.070 0.002 0.000 2.343 16 H HA 0.047 4.603 4.556 -0.000 0.000 0.303 16 H C 1.889 177.219 175.328 0.002 0.000 1.068 16 H CA 0.830 56.879 56.048 0.002 0.000 1.359 16 H CB 0.351 30.114 29.762 0.002 0.000 1.402 16 H HN 0.007 nan 8.280 nan 0.000 0.515 17 R N 0.340 120.838 120.500 -0.004 0.000 2.119 17 R HA -0.202 4.138 4.340 -0.000 0.000 0.246 17 R C 2.554 178.846 176.300 -0.013 0.000 1.146 17 R CA 2.281 58.328 56.100 -0.087 0.000 0.962 17 R CB -0.158 30.106 30.300 -0.059 0.000 0.863 17 R HN 0.605 nan 8.270 nan 0.000 0.442 18 Q N -0.405 119.411 119.800 0.028 0.000 2.123 18 Q HA -0.089 4.251 4.340 -0.000 0.000 0.199 18 Q C 2.206 178.237 176.000 0.052 0.000 0.966 18 Q CA 1.277 57.099 55.803 0.031 0.000 0.845 18 Q CB -0.139 28.617 28.738 0.031 0.000 0.907 18 Q HN 0.202 nan 8.270 nan 0.000 0.439 19 S N 0.870 116.626 115.700 0.093 0.000 2.380 19 S HA -0.186 4.284 4.470 -0.000 0.000 0.229 19 S C 1.856 176.515 174.600 0.098 0.000 1.043 19 S CA 1.184 59.449 58.200 0.108 0.000 1.038 19 S CB -0.197 63.106 63.200 0.172 0.000 0.872 19 S HN 0.289 nan 8.310 nan 0.000 0.456 20 L N 0.613 121.898 121.223 0.104 0.000 2.007 20 L HA -0.048 4.292 4.340 -0.000 0.000 0.205 20 L C 2.642 179.530 176.870 0.029 0.000 1.073 20 L CA 1.469 56.345 54.840 0.060 0.000 0.744 20 L CB -0.564 41.505 42.059 0.015 0.000 0.898 20 L HN 0.226 nan 8.230 nan 0.000 0.435 21 K N -0.113 120.296 120.400 0.016 0.000 2.160 21 K HA -0.203 4.117 4.320 -0.000 0.000 0.206 21 K C 2.252 178.861 176.600 0.015 0.000 1.047 21 K CA 1.334 57.627 56.287 0.009 0.000 0.930 21 K CB -0.190 32.312 32.500 0.004 0.000 0.720 21 K HN 0.252 nan 8.250 nan 0.000 0.450 22 R N 0.362 120.876 120.500 0.024 0.000 2.127 22 R HA -0.013 4.327 4.340 -0.000 0.000 0.217 22 R C 2.419 178.734 176.300 0.024 0.000 1.074 22 R CA 0.716 56.831 56.100 0.024 0.000 0.991 22 R CB -0.015 30.303 30.300 0.029 0.000 0.895 22 R HN 0.172 nan 8.270 nan 0.000 0.450 23 R N 0.922 121.440 120.500 0.030 0.000 2.062 23 R HA -0.075 4.265 4.340 -0.000 0.000 0.231 23 R C 2.189 178.501 176.300 0.020 0.000 1.136 23 R CA 1.122 57.239 56.100 0.027 0.000 0.948 23 R CB -0.375 29.946 30.300 0.036 0.000 0.845 23 R HN 0.142 nan 8.270 nan 0.000 0.430 24 L N 1.671 122.905 121.223 0.018 0.000 2.083 24 L HA -0.177 4.163 4.340 -0.000 0.000 0.209 24 L C 2.443 179.319 176.870 0.009 0.000 1.083 24 L CA 1.826 56.674 54.840 0.012 0.000 0.752 24 L CB -0.937 41.128 42.059 0.009 0.000 0.899 24 L HN 0.378 nan 8.230 nan 0.000 0.433 25 R N 0.887 121.393 120.500 0.010 0.000 2.112 25 R HA -0.231 4.109 4.340 -0.000 0.000 0.242 25 R C 1.751 178.055 176.300 0.006 0.000 1.137 25 R CA 2.482 58.586 56.100 0.007 0.000 0.944 25 R CB -0.300 30.006 30.300 0.009 0.000 0.857 25 R HN 0.783 nan 8.270 nan 0.000 0.435 26 N N -0.940 117.765 118.700 0.008 0.000 2.356 26 N HA -0.049 4.691 4.740 -0.000 0.000 0.178 26 N C 1.529 177.043 175.510 0.006 0.000 1.075 26 N CA -0.333 52.721 53.050 0.006 0.000 0.889 26 N CB 0.051 38.543 38.487 0.009 0.000 0.999 26 N HN -0.024 nan 8.380 nan 0.000 0.464 27 K N 1.984 122.389 120.400 0.008 0.000 2.103 27 K HA -0.035 4.285 4.320 -0.000 0.000 0.207 27 K C 1.866 178.468 176.600 0.005 0.000 1.048 27 K CA 1.428 57.719 56.287 0.008 0.000 0.930 27 K CB -0.347 32.159 32.500 0.009 0.000 0.716 27 K HN 0.301 nan 8.250 nan 0.000 0.444 28 A N 1.997 124.819 122.820 0.004 0.000 1.832 28 A HA -0.163 4.157 4.320 -0.000 0.000 0.214 28 A C 1.960 179.544 177.584 -0.000 0.000 1.204 28 A CA 2.001 54.038 52.037 0.002 0.000 0.606 28 A CB -0.556 18.445 19.000 0.001 0.000 0.849 28 A HN 0.480 nan 8.150 nan 0.000 0.445 29 K N -1.196 119.203 120.400 -0.002 0.000 2.360 29 K HA -0.118 4.202 4.320 -0.000 0.000 0.201 29 K C 1.733 178.330 176.600 -0.005 0.000 1.046 29 K CA 1.419 57.703 56.287 -0.005 0.000 0.945 29 K CB -0.006 32.489 32.500 -0.008 0.000 0.750 29 K HN 0.144 nan 8.250 nan 0.000 0.464 30 K N 1.614 122.012 120.400 -0.002 0.000 2.067 30 K HA -0.011 4.309 4.320 -0.000 0.000 0.203 30 K C 2.227 178.826 176.600 -0.001 0.000 1.048 30 K CA 1.618 57.904 56.287 -0.002 0.000 0.954 30 K CB -0.247 32.254 32.500 0.002 0.000 0.737 30 K HN 0.333 nan 8.250 nan 0.000 0.444 31 S N 0.085 115.785 115.700 0.000 0.000 2.507 31 S HA -0.005 4.465 4.470 -0.000 0.000 0.235 31 S C 1.964 176.564 174.600 -0.001 0.000 0.988 31 S CA 0.922 59.122 58.200 0.000 0.000 0.944 31 S CB -0.019 63.182 63.200 0.001 0.000 0.762 31 S HN 0.250 nan 8.310 nan 0.000 0.526 32 A N 2.501 125.320 122.820 -0.002 0.000 1.878 32 A HA 0.211 4.531 4.320 -0.000 0.000 0.213 32 A C 2.152 179.734 177.584 -0.004 0.000 1.192 32 A CA 0.884 52.919 52.037 -0.003 0.000 0.619 32 A CB -0.587 18.411 19.000 -0.004 0.000 0.837 32 A HN 0.465 nan 8.150 nan 0.000 0.446 33 I N 0.667 121.234 120.570 -0.005 0.000 2.113 33 I HA -0.341 3.829 4.170 -0.000 0.000 0.242 33 I C 2.247 178.362 176.117 -0.004 0.000 1.064 33 I CA 2.029 63.326 61.300 -0.006 0.000 1.320 33 I CB -1.388 36.607 38.000 -0.007 0.000 1.028 33 I HN 0.397 nan 8.210 nan 0.000 0.406 34 K N 0.658 121.056 120.400 -0.003 0.000 1.988 34 K HA -0.238 4.082 4.320 -0.000 0.000 0.221 34 K C 2.055 178.655 176.600 -0.001 0.000 1.053 34 K CA 2.815 59.102 56.287 -0.001 0.000 0.959 34 K CB -0.899 31.601 32.500 -0.000 0.000 0.728 34 K HN 0.526 nan 8.250 nan 0.000 0.447 35 T N 1.500 116.053 114.554 -0.001 0.000 2.624 35 T HA -0.194 4.156 4.350 -0.000 0.000 0.268 35 T C 1.937 176.636 174.700 -0.002 0.000 1.041 35 T CA 1.344 63.443 62.100 -0.001 0.000 1.159 35 T CB -0.494 68.373 68.868 -0.001 0.000 0.863 35 T HN -0.012 nan 8.240 nan 0.000 0.434 36 L N 1.572 122.794 121.223 -0.002 0.000 2.042 36 L HA -0.065 4.275 4.340 -0.000 0.000 0.210 36 L C 3.039 179.908 176.870 -0.002 0.000 1.076 36 L CA 1.917 56.755 54.840 -0.003 0.000 0.749 36 L CB -1.811 40.246 42.059 -0.004 0.000 0.893 36 L HN 0.395 nan 8.230 nan 0.000 0.432 37 S N -0.249 115.450 115.700 -0.003 0.000 2.383 37 S HA -0.200 4.270 4.470 -0.000 0.000 0.229 37 S C 1.901 176.500 174.600 -0.001 0.000 1.030 37 S CA 1.315 59.513 58.200 -0.002 0.000 1.002 37 S CB -0.076 63.123 63.200 -0.002 0.000 0.829 37 S HN 0.470 nan 8.310 nan 0.000 0.467 38 K N 1.282 121.681 120.400 -0.001 0.000 2.005 38 K HA 0.041 4.361 4.320 -0.000 0.000 0.206 38 K C 2.147 178.747 176.600 -0.001 0.000 1.044 38 K CA 0.783 57.070 56.287 -0.001 0.000 0.942 38 K CB -0.201 32.298 32.500 -0.001 0.000 0.727 38 K HN 0.148 nan 8.250 nan 0.000 0.439 39 K N 0.929 121.329 120.400 -0.001 0.000 2.442 39 K HA -0.163 4.157 4.320 -0.000 0.000 0.200 39 K C 1.665 178.264 176.600 -0.001 0.000 1.045 39 K CA 0.994 57.280 56.287 -0.001 0.000 0.937 39 K CB 0.030 32.529 32.500 -0.001 0.000 0.757 39 K HN 0.192 nan 8.250 nan 0.000 0.474 40 A N 1.472 124.291 122.820 -0.001 0.000 1.864 40 A HA -0.009 4.311 4.320 -0.000 0.000 0.213 40 A C 2.005 179.589 177.584 -0.001 0.000 1.266 40 A CA 0.796 52.832 52.037 -0.001 0.000 0.612 40 A CB -0.600 18.399 19.000 -0.002 0.000 0.940 40 A HN 0.435 nan 8.150 nan 0.000 0.463 41 I N -1.467 119.103 120.570 -0.001 0.000 2.423 41 I HA -0.280 3.890 4.170 -0.000 0.000 0.254 41 I C 2.294 178.411 176.117 -0.001 0.000 1.151 41 I CA 2.381 63.681 61.300 -0.001 0.000 1.421 41 I CB -0.603 37.397 38.000 -0.000 0.000 1.079 41 I HN 0.405 nan 8.210 nan 0.000 0.431 42 Q N 2.549 122.349 119.800 -0.001 0.000 2.029 42 Q HA -0.217 4.123 4.340 -0.000 0.000 0.209 42 Q C 2.034 178.033 176.000 -0.000 0.000 0.999 42 Q CA 2.657 58.459 55.803 -0.000 0.000 0.857 42 Q CB -0.914 27.824 28.738 -0.001 0.000 0.926 42 Q HN 0.720 nan 8.270 nan 0.000 0.415 43 L N 0.009 121.232 121.223 -0.001 0.000 1.976 43 L HA -0.090 4.250 4.340 -0.000 0.000 0.209 43 L C 2.603 179.473 176.870 -0.001 0.000 1.071 43 L CA 1.119 55.958 54.840 -0.001 0.000 0.746 43 L CB -1.236 40.822 42.059 -0.001 0.000 0.890 43 L HN 0.375 nan 8.230 nan 0.000 0.432 44 A N -0.303 122.517 122.820 -0.001 0.000 1.927 44 A HA -0.317 4.003 4.320 -0.000 0.000 0.220 44 A C 2.346 179.930 177.584 -0.000 0.000 1.185 44 A CA 2.215 54.252 52.037 -0.001 0.000 0.639 44 A CB -0.733 18.267 19.000 -0.001 0.000 0.820 44 A HN 0.511 nan 8.150 nan 0.000 0.451 45 Q N 0.004 119.803 119.800 -0.000 0.000 2.084 45 Q HA -0.190 4.150 4.340 -0.000 0.000 0.202 45 Q C 1.710 177.709 176.000 -0.000 0.000 0.978 45 Q CA 2.007 57.809 55.803 -0.000 0.000 0.844 45 Q CB -0.367 28.371 28.738 -0.000 0.000 0.898 45 Q HN 0.816 nan 8.270 nan 0.000 0.426 46 E N -0.502 119.698 120.200 -0.000 0.000 2.520 46 E HA -0.008 4.342 4.350 -0.000 0.000 0.201 46 E C 0.185 176.785 176.600 -0.000 0.000 1.122 46 E CA 0.467 56.867 56.400 -0.000 0.000 0.896 46 E CB -0.625 29.075 29.700 -0.000 0.000 0.891 46 E HN 0.587 nan 8.360 nan 0.000 0.533 47 G N 1.903 110.702 108.800 -0.000 0.000 2.249 47 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.273 47 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.273 47 G C 0.380 175.279 174.900 -0.000 0.000 1.036 47 G CA 0.645 45.744 45.100 -0.000 0.000 0.824 47 G HN 0.153 nan 8.290 nan 0.000 0.504 48 K N -0.706 119.693 120.400 -0.000 0.000 3.015 48 K HA 0.846 5.166 4.320 -0.000 0.000 0.340 48 K C 1.307 177.907 176.600 -0.001 0.000 1.002 48 K CA 0.470 56.757 56.287 -0.001 0.000 1.190 48 K CB 0.167 32.666 32.500 -0.001 0.000 1.241 48 K HN 0.978 nan 8.250 nan 0.000 0.507 49 A N -0.199 122.620 122.820 -0.001 0.000 1.775 49 A HA -0.011 4.309 4.320 -0.000 0.000 0.152 49 A C 1.604 179.188 177.584 -0.001 0.000 1.560 49 A CA 0.737 52.773 52.037 -0.001 0.000 2.842 49 A CB -0.641 18.359 19.000 -0.001 0.000 3.010 49 A HN 0.562 nan 8.150 nan 0.000 1.290 50 E N 1.507 121.707 120.200 -0.001 0.000 2.065 50 E HA -0.328 4.022 4.350 -0.000 0.000 0.201 50 E C 1.529 178.129 176.600 -0.001 0.000 1.016 50 E CA 2.324 58.723 56.400 -0.001 0.000 0.818 50 E CB -0.805 28.895 29.700 -0.001 0.000 0.749 50 E HN 0.779 nan 8.360 nan 0.000 0.453 51 E N 1.315 121.515 120.200 -0.001 0.000 2.110 51 E HA -0.219 4.131 4.350 -0.000 0.000 0.193 51 E C 2.169 178.769 176.600 -0.001 0.000 0.988 51 E CA 1.041 57.441 56.400 -0.001 0.000 0.804 51 E CB -0.299 29.400 29.700 -0.001 0.000 0.745 51 E HN 0.390 nan 8.360 nan 0.000 0.458 52 A N 2.672 125.492 122.820 -0.001 0.000 1.829 52 A HA -0.182 4.138 4.320 -0.000 0.000 0.216 52 A C 2.399 179.982 177.584 -0.001 0.000 1.207 52 A CA 1.849 53.886 52.037 -0.001 0.000 0.622 52 A CB -1.056 17.943 19.000 -0.001 0.000 0.846 52 A HN 0.267 nan 8.150 nan 0.000 0.447 53 L N -0.515 120.708 121.223 -0.001 0.000 1.971 53 L HA -0.301 4.039 4.340 -0.000 0.000 0.215 53 L C 2.627 179.495 176.870 -0.002 0.000 1.072 53 L CA 2.330 57.169 54.840 -0.002 0.000 0.758 53 L CB -0.938 41.120 42.059 -0.001 0.000 0.889 53 L HN 0.601 nan 8.230 nan 0.000 0.433 54 K N 0.369 120.768 120.400 -0.002 0.000 2.108 54 K HA -0.288 4.032 4.320 -0.000 0.000 0.219 54 K C 2.062 178.661 176.600 -0.002 0.000 1.054 54 K CA 2.193 58.479 56.287 -0.002 0.000 0.945 54 K CB -0.139 32.360 32.500 -0.002 0.000 0.728 54 K HN 0.178 nan 8.250 nan 0.000 0.462 55 I N 1.222 121.791 120.570 -0.002 0.000 2.113 55 I HA -0.312 3.858 4.170 -0.000 0.000 0.238 55 I C 2.661 178.776 176.117 -0.003 0.000 1.070 55 I CA 1.802 63.100 61.300 -0.003 0.000 1.332 55 I CB -1.176 36.823 38.000 -0.002 0.000 1.044 55 I HN 0.539 nan 8.210 nan 0.000 0.402 56 M N 0.733 120.331 119.600 -0.003 0.000 2.088 56 M HA -0.329 4.151 4.480 -0.000 0.000 0.256 56 M C 2.521 178.819 176.300 -0.004 0.000 1.071 56 M CA 2.179 57.477 55.300 -0.003 0.000 1.097 56 M CB -0.379 32.220 32.600 -0.002 0.000 1.315 56 M HN 0.048 nan 8.290 nan 0.000 0.406 57 R N 0.459 120.957 120.500 -0.003 0.000 2.119 57 R HA -0.263 4.077 4.340 -0.000 0.000 0.246 57 R C 2.193 178.490 176.300 -0.005 0.000 1.146 57 R CA 2.504 58.602 56.100 -0.004 0.000 0.962 57 R CB -0.330 29.968 30.300 -0.003 0.000 0.863 57 R HN 0.414 nan 8.270 nan 0.000 0.442 58 K N 0.078 120.476 120.400 -0.005 0.000 2.025 58 K HA -0.024 4.296 4.320 -0.000 0.000 0.207 58 K C 1.715 178.311 176.600 -0.007 0.000 1.049 58 K CA 1.954 58.238 56.287 -0.005 0.000 0.933 58 K CB -0.485 32.012 32.500 -0.005 0.000 0.714 58 K HN 0.248 nan 8.250 nan 0.000 0.438 59 A N 0.744 123.560 122.820 -0.006 0.000 2.066 59 A HA -0.062 4.258 4.320 -0.000 0.000 0.218 59 A C 1.979 179.558 177.584 -0.009 0.000 1.157 59 A CA 1.253 53.285 52.037 -0.007 0.000 0.670 59 A CB -0.543 18.453 19.000 -0.006 0.000 0.804 59 A HN 0.573 nan 8.150 nan 0.000 0.453 60 E N -0.056 120.140 120.200 -0.008 0.000 2.463 60 E HA -0.124 4.226 4.350 -0.000 0.000 0.201 60 E C 1.725 178.318 176.600 -0.011 0.000 1.045 60 E CA 0.991 57.386 56.400 -0.008 0.000 0.872 60 E CB 0.022 29.718 29.700 -0.006 0.000 0.797 60 E HN 0.599 nan 8.360 nan 0.000 0.538 61 S N -0.297 115.396 115.700 -0.012 0.000 2.431 61 S HA 0.037 4.507 4.470 -0.000 0.000 0.210 61 S C 1.921 176.510 174.600 -0.019 0.000 1.013 61 S CA -0.018 58.173 58.200 -0.014 0.000 0.920 61 S CB -0.311 62.882 63.200 -0.012 0.000 0.882 61 S HN 0.302 nan 8.310 nan 0.000 0.567 62 L N 1.725 122.938 121.223 -0.016 0.000 2.230 62 L HA -0.217 4.123 4.340 -0.000 0.000 0.217 62 L C 2.199 179.054 176.870 -0.025 0.000 1.090 62 L CA 1.300 56.129 54.840 -0.019 0.000 0.771 62 L CB -0.670 41.380 42.059 -0.014 0.000 0.892 62 L HN 0.450 nan 8.230 nan 0.000 0.438 63 I N -0.445 120.110 120.570 -0.024 0.000 2.141 63 I HA -0.263 3.907 4.170 -0.000 0.000 0.236 63 I C 1.944 178.034 176.117 -0.045 0.000 1.071 63 I CA 1.582 62.864 61.300 -0.029 0.000 1.345 63 I CB -0.418 37.570 38.000 -0.020 0.000 1.066 63 I HN 0.166 nan 8.210 nan 0.000 0.406 64 D N 0.881 121.257 120.400 -0.039 0.000 2.221 64 D HA -0.168 4.472 4.640 -0.000 0.000 0.204 64 D C 2.152 178.413 176.300 -0.063 0.000 0.982 64 D CA 0.902 54.873 54.000 -0.049 0.000 0.857 64 D CB 0.015 40.797 40.800 -0.031 0.000 0.934 64 D HN 0.121 nan 8.370 nan 0.000 0.475 65 K N 0.373 120.743 120.400 -0.050 0.000 1.984 65 K HA 0.030 4.350 4.320 -0.000 0.000 0.209 65 K C 2.009 178.569 176.600 -0.067 0.000 1.046 65 K CA 1.120 57.378 56.287 -0.048 0.000 0.934 65 K CB -0.547 31.933 32.500 -0.032 0.000 0.717 65 K HN 0.122 nan 8.250 nan 0.000 0.438 66 A N 0.902 123.682 122.820 -0.066 0.000 2.209 66 A HA 0.055 4.375 4.320 -0.000 0.000 0.212 66 A C 2.116 179.617 177.584 -0.139 0.000 1.158 66 A CA 1.427 53.419 52.037 -0.074 0.000 0.742 66 A CB -0.336 18.636 19.000 -0.048 0.000 0.790 66 A HN 0.307 nan 8.150 nan 0.000 0.472 67 A N 0.191 122.902 122.820 -0.182 0.000 2.014 67 A HA -0.048 4.272 4.320 -0.000 0.000 0.218 67 A C 2.038 179.246 177.584 -0.627 0.000 1.163 67 A CA 1.412 53.242 52.037 -0.346 0.000 0.652 67 A CB -0.236 18.638 19.000 -0.210 0.000 0.808 67 A HN 0.530 nan 8.150 nan 0.000 0.449 68 K N -0.016 120.194 120.400 -0.315 0.000 2.062 68 K HA 0.025 4.345 4.320 -0.000 0.000 0.205 68 K C 1.476 177.992 176.600 -0.141 0.000 1.051 68 K CA 0.604 56.769 56.287 -0.205 0.000 0.941 68 K CB -0.391 32.062 32.500 -0.078 0.000 0.719 68 K HN 0.427 nan 8.250 nan 0.000 0.440 69 G N 0.389 109.121 108.800 -0.115 0.000 2.583 69 G HA2 -0.043 3.917 3.960 -0.000 0.000 0.275 69 G HA3 -0.043 3.917 3.960 -0.000 0.000 0.275 69 G C 0.247 175.188 174.900 0.070 0.000 1.342 69 G CA -0.465 44.627 45.100 -0.014 0.000 1.030 69 G HN 0.100 nan 8.290 nan 0.000 0.520 70 S N -0.602 115.158 115.700 0.099 0.000 2.671 70 S HA 0.089 4.559 4.470 -0.000 0.000 0.220 70 S C 1.650 176.313 174.600 0.106 0.000 0.951 70 S CA 0.322 58.609 58.200 0.145 0.000 0.932 70 S CB -0.018 63.231 63.200 0.081 0.000 0.777 70 S HN 0.591 nan 8.310 nan 0.000 0.508 71 T N 2.195 116.786 114.554 0.061 0.000 3.306 71 T HA 0.200 4.550 4.350 -0.000 0.000 0.187 71 T C 0.756 175.484 174.700 0.046 0.000 0.759 71 T CA -0.128 61.992 62.100 0.034 0.000 2.541 71 T CB -0.236 68.633 68.868 0.001 0.000 1.975 71 T HN 0.270 nan 8.240 nan 0.000 0.370 72 L N 1.067 122.296 121.223 0.009 0.000 2.418 72 L HA 0.360 4.700 4.340 -0.000 0.000 0.265 72 L C 0.117 177.002 176.870 0.026 0.000 1.143 72 L CA -0.334 54.517 54.840 0.019 0.000 0.809 72 L CB 0.802 42.854 42.059 -0.011 0.000 1.124 72 L HN 0.511 nan 8.230 nan 0.000 0.456 73 H N 1.745 120.816 119.070 0.001 0.000 3.997 73 H HA 0.304 4.860 4.556 -0.000 0.000 0.371 73 H C -0.249 175.079 175.328 0.001 0.000 1.530 73 H CA -0.289 55.760 56.048 0.001 0.000 1.082 73 H CB 0.970 30.733 29.762 0.001 0.000 1.466 73 H HN 0.508 nan 8.280 nan 0.000 0.793 74 K N -0.094 120.502 120.400 0.327 0.000 2.178 74 K HA -0.240 4.080 4.320 -0.000 0.000 0.116 74 K C 0.930 177.589 176.600 0.098 0.000 1.372 74 K CA 1.750 58.123 56.287 0.142 0.000 0.594 74 K CB -1.381 31.156 32.500 0.062 0.000 0.508 74 K HN 0.721 nan 8.250 nan 0.000 0.990 75 N N 1.054 119.788 118.700 0.055 0.000 2.412 75 N HA 0.072 4.812 4.740 -0.000 0.000 0.184 75 N C 1.519 177.047 175.510 0.030 0.000 1.101 75 N CA 0.900 53.972 53.050 0.036 0.000 0.881 75 N CB -0.055 38.447 38.487 0.024 0.000 0.969 75 N HN 0.529 nan 8.380 nan 0.000 0.459 76 A N 1.279 124.122 122.820 0.038 0.000 1.969 76 A HA 0.117 4.437 4.320 -0.000 0.000 0.218 76 A C 2.408 180.005 177.584 0.021 0.000 1.169 76 A CA 1.459 53.514 52.037 0.029 0.000 0.635 76 A CB -0.428 18.594 19.000 0.037 0.000 0.810 76 A HN 0.310 nan 8.150 nan 0.000 0.445 77 A N 0.033 122.867 122.820 0.023 0.000 1.855 77 A HA 0.219 4.539 4.320 -0.000 0.000 0.215 77 A C 2.459 180.045 177.584 0.004 0.000 1.191 77 A CA 1.822 53.860 52.037 0.002 0.000 0.613 77 A CB -1.078 17.914 19.000 -0.014 0.000 0.829 77 A HN 1.086 nan 8.150 nan 0.000 0.442 78 A N -0.753 122.074 122.820 0.011 0.000 2.125 78 A HA -0.108 4.212 4.320 -0.000 0.000 0.219 78 A C 2.148 179.736 177.584 0.008 0.000 1.156 78 A CA 1.612 53.654 52.037 0.009 0.000 0.671 78 A CB -0.453 18.555 19.000 0.013 0.000 0.794 78 A HN 0.576 nan 8.150 nan 0.000 0.459 79 R N -0.760 119.745 120.500 0.009 0.000 2.066 79 R HA -0.038 4.302 4.340 -0.000 0.000 0.224 79 R C 2.191 178.494 176.300 0.004 0.000 1.122 79 R CA 0.628 56.732 56.100 0.007 0.000 0.974 79 R CB -0.179 30.126 30.300 0.009 0.000 0.871 79 R HN 0.311 nan 8.270 nan 0.000 0.435 80 R N 1.218 121.720 120.500 0.003 0.000 2.117 80 R HA -0.166 4.174 4.340 -0.000 0.000 0.243 80 R C 1.995 178.295 176.300 -0.000 0.000 1.143 80 R CA 1.635 57.736 56.100 0.001 0.000 0.968 80 R CB -0.372 29.928 30.300 -0.001 0.000 0.863 80 R HN 0.352 nan 8.270 nan 0.000 0.444 81 K N 0.596 120.996 120.400 -0.001 0.000 1.980 81 K HA -0.045 4.275 4.320 -0.000 0.000 0.208 81 K C 2.132 178.732 176.600 0.000 0.000 1.043 81 K CA 1.520 57.806 56.287 -0.001 0.000 0.938 81 K CB -0.304 32.195 32.500 -0.002 0.000 0.724 81 K HN 0.202 nan 8.250 nan 0.000 0.438 82 S N 1.214 116.915 115.700 0.002 0.000 2.484 82 S HA -0.189 4.281 4.470 -0.000 0.000 0.250 82 S C 1.794 176.395 174.600 0.002 0.000 0.995 82 S CA 1.224 59.426 58.200 0.002 0.000 0.967 82 S CB -0.283 62.919 63.200 0.003 0.000 0.752 82 S HN 0.248 nan 8.310 nan 0.000 0.517 83 R N -0.887 119.614 120.500 0.001 0.000 2.250 83 R HA 0.366 4.706 4.340 -0.000 0.000 0.194 83 R C 2.104 178.404 176.300 0.001 0.000 0.927 83 R CA 0.058 56.159 56.100 0.001 0.000 1.052 83 R CB -0.201 30.100 30.300 0.002 0.000 1.055 83 R HN 0.276 nan 8.270 nan 0.000 0.537 84 L N 1.860 123.083 121.223 0.000 0.000 1.971 84 L HA -0.057 4.283 4.340 -0.000 0.000 0.208 84 L C 2.032 178.902 176.870 -0.001 0.000 1.083 84 L CA 1.994 56.834 54.840 -0.001 0.000 0.753 84 L CB -0.720 41.338 42.059 -0.001 0.000 0.893 84 L HN 0.201 nan 8.230 nan 0.000 0.436 85 M N -1.415 118.185 119.600 -0.001 0.000 2.706 85 M HA -0.126 4.354 4.480 -0.000 0.000 0.251 85 M C 1.882 178.181 176.300 -0.000 0.000 1.070 85 M CA 1.238 56.537 55.300 -0.001 0.000 1.073 85 M CB -0.530 32.069 32.600 -0.001 0.000 1.449 85 M HN 0.214 nan 8.290 nan 0.000 0.531 86 R N 1.273 121.774 120.500 0.000 0.000 2.074 86 R HA -0.008 4.332 4.340 -0.000 0.000 0.218 86 R C 2.165 178.466 176.300 0.000 0.000 1.137 86 R CA 0.977 57.077 56.100 0.000 0.000 0.998 86 R CB 0.028 30.328 30.300 0.001 0.000 0.895 86 R HN 0.228 nan 8.270 nan 0.000 0.442 87 K N 0.490 120.890 120.400 0.000 0.000 2.026 87 K HA -0.066 4.254 4.320 -0.000 0.000 0.208 87 K C 1.834 178.434 176.600 0.000 0.000 1.048 87 K CA 1.697 57.984 56.287 0.000 0.000 0.929 87 K CB -0.520 31.980 32.500 0.000 0.000 0.713 87 K HN 0.073 nan 8.250 nan 0.000 0.439 88 V N 1.061 120.975 119.914 -0.000 0.000 2.252 88 V HA -0.293 3.827 4.120 -0.000 0.000 0.249 88 V C 2.559 178.653 176.094 -0.000 0.000 1.056 88 V CA 2.392 64.691 62.300 -0.000 0.000 1.022 88 V CB -0.545 31.278 31.823 -0.001 0.000 0.641 88 V HN 0.433 nan 8.190 nan 0.000 0.445 89 R N -0.139 120.361 120.500 -0.000 0.000 2.159 89 R HA -0.166 4.174 4.340 -0.000 0.000 0.237 89 R C 1.705 178.005 176.300 0.000 0.000 1.131 89 R CA 1.353 57.453 56.100 -0.000 0.000 0.982 89 R CB -0.087 30.213 30.300 0.000 0.000 0.868 89 R HN 0.617 nan 8.270 nan 0.000 0.453 90 Q N -0.235 119.565 119.800 0.000 0.000 2.242 90 Q HA 0.157 4.497 4.340 -0.000 0.000 0.246 90 Q C 0.517 176.517 176.000 0.000 0.000 0.883 90 Q CA -0.097 55.706 55.803 0.000 0.000 0.984 90 Q CB 0.715 29.453 28.738 0.000 0.000 1.096 90 Q HN 0.375 nan 8.270 nan 0.000 0.452 91 L N -1.882 119.341 121.223 0.000 0.000 2.406 91 L HA 0.099 4.439 4.340 -0.000 0.000 0.228 91 L C 1.006 177.876 176.870 -0.000 0.000 1.081 91 L CA 0.016 54.856 54.840 -0.000 0.000 1.089 91 L CB 0.259 42.318 42.059 -0.000 0.000 2.191 91 L HN 0.171 nan 8.230 nan 0.000 0.520 92 L N 2.471 123.694 121.223 -0.000 0.000 2.762 92 L HA -0.021 4.319 4.340 -0.000 0.000 0.250 92 L C 1.490 178.360 176.870 -0.000 0.000 1.160 92 L CA 0.352 55.192 54.840 -0.000 0.000 0.951 92 L CB -0.279 41.780 42.059 -0.000 0.000 1.148 92 L HN 0.399 nan 8.230 nan 0.000 0.424 93 E N -0.034 120.166 120.200 -0.000 0.000 2.583 93 E HA 0.068 4.418 4.350 -0.000 0.000 0.213 93 E C 0.694 177.294 176.600 0.000 0.000 0.989 93 E CA 0.016 56.416 56.400 -0.000 0.000 0.991 93 E CB 0.460 30.160 29.700 0.000 0.000 1.040 93 E HN 0.152 nan 8.360 nan 0.000 0.481 94 A N 1.493 124.313 122.820 -0.000 0.000 3.117 94 A HA 0.603 4.923 4.320 -0.000 0.000 0.255 94 A C 0.840 178.424 177.584 -0.000 0.000 1.583 94 A CA 0.292 52.329 52.037 -0.000 0.000 1.234 94 A CB -1.100 17.900 19.000 -0.000 0.000 1.076 94 A HN 0.856 nan 8.150 nan 0.000 0.653 95 A N -1.559 121.261 122.820 -0.000 0.000 2.971 95 A HA 0.088 4.408 4.320 -0.000 0.000 0.283 95 A C 1.142 178.726 177.584 -0.000 0.000 1.410 95 A CA 1.121 53.158 52.037 -0.000 0.000 0.735 95 A CB -1.446 17.554 19.000 -0.000 0.000 1.056 95 A HN 1.860 nan 8.150 nan 0.000 0.465 96 G N -0.876 107.924 108.800 -0.000 0.000 2.571 96 G HA2 0.714 4.674 3.960 -0.000 0.000 0.204 96 G HA3 0.714 4.674 3.960 -0.000 0.000 0.204 96 G C 0.909 175.809 174.900 -0.000 0.000 1.315 96 G CA 1.705 46.805 45.100 -0.000 0.000 0.593 96 G HN 2.599 nan 8.290 nan 0.000 1.002 97 A N 0.663 123.482 122.820 -0.000 0.000 2.277 97 A HA 0.059 4.379 4.320 -0.000 0.000 0.627 97 A C -1.753 175.831 177.584 -0.000 0.000 0.242 97 A CA 0.396 52.433 52.037 -0.000 0.000 0.209 97 A CB -1.153 17.846 19.000 -0.000 0.000 3.637 97 A HN 0.421 nan 8.150 nan 0.000 0.501 98 P HA 0.101 nan 4.420 nan 0.000 0.235 98 P C 0.884 178.184 177.300 -0.000 0.000 1.670 98 P CA 0.209 63.309 63.100 -0.000 0.000 1.017 98 P CB -0.371 31.329 31.700 -0.000 0.000 1.945 99 L N -0.078 121.145 121.223 -0.000 0.000 2.651 99 L HA -0.087 4.253 4.340 -0.000 0.000 0.236 99 L C 0.821 177.691 176.870 -0.000 0.000 1.173 99 L CA 0.742 55.582 54.840 -0.000 0.000 0.843 99 L CB -0.633 41.426 42.059 -0.000 0.000 0.964 99 L HN 0.161 nan 8.230 nan 0.000 0.454 100 I N -1.488 119.081 120.570 -0.001 0.000 2.693 100 I HA 0.283 4.453 4.170 -0.000 0.000 0.303 100 I C 1.230 177.347 176.117 -0.001 0.000 1.025 100 I CA -0.352 60.948 61.300 -0.001 0.000 1.086 100 I CB 1.334 39.333 38.000 -0.001 0.000 1.268 100 I HN -0.224 nan 8.210 nan 0.000 0.440 101 G N 3.118 111.918 108.800 -0.001 0.000 3.375 101 G HA2 0.340 4.300 3.960 -0.000 0.000 0.247 101 G HA3 0.340 4.300 3.960 -0.000 0.000 0.247 101 G C 0.670 175.570 174.900 -0.001 0.000 1.343 101 G CA -0.093 45.006 45.100 -0.001 0.000 1.368 101 G HN 0.883 nan 8.290 nan 0.000 0.549 102 G N -0.288 108.512 108.800 -0.001 0.000 2.744 102 G HA2 0.320 4.280 3.960 -0.000 0.000 0.257 102 G HA3 0.320 4.280 3.960 -0.000 0.000 0.257 102 G C 1.402 176.301 174.900 -0.001 0.000 1.244 102 G CA 0.066 45.165 45.100 -0.001 0.000 0.916 102 G HN 0.339 nan 8.290 nan 0.000 0.564 103 G N -0.677 108.122 108.800 -0.002 0.000 2.469 103 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.219 103 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.219 103 G C 1.036 175.935 174.900 -0.001 0.000 1.150 103 G CA 0.754 45.853 45.100 -0.002 0.000 0.763 103 G HN 0.580 nan 8.290 nan 0.000 0.561 104 L N 1.435 122.657 121.223 -0.001 0.000 2.482 104 L HA 0.350 4.690 4.340 -0.000 0.000 0.273 104 L C 0.232 177.102 176.870 -0.001 0.000 1.228 104 L CA -0.039 54.800 54.840 -0.001 0.000 0.827 104 L CB 0.866 42.925 42.059 -0.001 0.000 1.099 104 L HN 0.178 nan 8.230 nan 0.000 0.494 105 S N 3.689 119.389 115.700 -0.000 0.000 2.667 105 S HA 0.699 5.169 4.470 -0.000 0.000 0.304 105 S C 0.008 174.608 174.600 -0.000 0.000 1.135 105 S CA -0.505 57.695 58.200 -0.000 0.000 1.125 105 S CB 1.206 64.406 63.200 -0.000 0.000 0.996 105 S HN 0.961 nan 8.310 nan 0.000 0.474 106 A N 0.000 122.820 122.820 -0.000 0.000 2.254 106 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 106 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 106 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 106 A HN 0.000 nan 8.150 nan 0.000 0.486