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 2fj9_1_A DATA FIRST_RESID 2 DATA SEQUENCE SQAEFEKAAE EVRHLKTKPS DEEMLFIYGH YKQATVGDIN TERPGMLDFT DATA SEQUENCE GKAKWDAWNE LKGTSKEDAM KAYINKVEEL KKKYGI 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.642 174.600 0.069 0.000 1.055 2 S CA 0.000 58.220 58.200 0.034 0.000 1.107 2 S CB 0.000 63.223 63.200 0.039 0.000 0.593 3 Q N 1.209 121.048 119.800 0.064 0.000 2.084 3 Q HA 0.119 4.482 4.340 0.038 0.000 0.202 3 Q C 2.176 178.262 176.000 0.143 0.000 0.978 3 Q CA 2.929 58.803 55.803 0.119 0.000 0.844 3 Q CB -0.956 27.827 28.738 0.074 0.000 0.898 3 Q HN 1.001 nan 8.270 nan 0.000 0.426 4 A N 0.222 123.097 122.820 0.092 0.000 1.933 4 A HA -0.195 4.148 4.320 0.038 0.000 0.218 4 A C 1.934 179.579 177.584 0.102 0.000 1.175 4 A CA 1.616 53.700 52.037 0.078 0.000 0.628 4 A CB -0.563 18.468 19.000 0.051 0.000 0.814 4 A HN 0.559 nan 8.150 nan 0.000 0.444 5 E N -1.440 118.832 120.200 0.120 0.000 2.110 5 E HA -0.152 4.220 4.350 0.038 0.000 0.193 5 E C 1.711 178.455 176.600 0.240 0.000 0.988 5 E CA 1.104 57.591 56.400 0.145 0.000 0.804 5 E CB -0.237 29.540 29.700 0.129 0.000 0.745 5 E HN 0.660 nan 8.360 nan 0.000 0.458 6 F N 2.225 122.214 119.950 0.065 0.000 2.134 6 F HA -0.142 4.406 4.527 0.035 0.000 0.299 6 F C 1.816 177.675 175.800 0.098 0.000 1.097 6 F CA 1.527 59.572 58.000 0.075 0.000 1.264 6 F CB -0.181 38.799 39.000 -0.034 0.000 1.001 6 F HN -0.073 nan 8.300 nan 0.000 0.479 7 E N 0.037 120.254 120.200 0.028 0.000 2.077 7 E HA -0.268 4.104 4.350 0.038 0.000 0.193 7 E C 2.207 178.807 176.600 -0.001 0.000 0.989 7 E CA 1.486 57.843 56.400 -0.071 0.000 0.800 7 E CB -0.260 29.432 29.700 -0.013 0.000 0.746 7 E HN 0.368 nan 8.360 nan 0.000 0.452 8 K N 0.748 121.183 120.400 0.057 0.000 2.057 8 K HA -0.128 4.214 4.320 0.038 0.000 0.207 8 K C 2.101 178.756 176.600 0.092 0.000 1.049 8 K CA 1.196 57.520 56.287 0.063 0.000 0.931 8 K CB -0.082 32.456 32.500 0.065 0.000 0.714 8 K HN 0.090 nan 8.250 nan 0.000 0.440 9 A N 0.884 123.799 122.820 0.158 0.000 1.930 9 A HA -0.032 4.310 4.320 0.038 0.000 0.217 9 A C 2.286 180.010 177.584 0.233 0.000 1.175 9 A CA 1.630 53.793 52.037 0.210 0.000 0.627 9 A CB -0.709 18.502 19.000 0.351 0.000 0.815 9 A HN 0.468 nan 8.150 nan 0.000 0.443 10 A N -0.376 122.575 122.820 0.217 0.000 2.015 10 A HA -0.073 4.269 4.320 0.038 0.000 0.219 10 A C 1.932 179.562 177.584 0.077 0.000 1.163 10 A CA 2.045 54.175 52.037 0.155 0.000 0.646 10 A CB -0.307 18.648 19.000 -0.075 0.000 0.806 10 A HN 0.565 nan 8.150 nan 0.000 0.448 11 E N 0.487 120.729 120.200 0.070 0.000 2.060 11 E HA -0.094 4.278 4.350 0.038 0.000 0.189 11 E C 1.791 178.485 176.600 0.158 0.000 0.974 11 E CA 1.499 57.954 56.400 0.093 0.000 0.808 11 E CB -0.378 29.358 29.700 0.060 0.000 0.768 11 E HN 0.645 nan 8.360 nan 0.000 0.453 12 E N -0.013 120.257 120.200 0.116 0.000 2.153 12 E HA -0.134 4.238 4.350 0.038 0.000 0.194 12 E C 2.058 178.732 176.600 0.124 0.000 0.988 12 E CA 1.012 57.484 56.400 0.121 0.000 0.811 12 E CB -0.081 29.660 29.700 0.068 0.000 0.746 12 E HN 0.162 nan 8.360 nan 0.000 0.466 13 V N 1.346 121.310 119.914 0.083 0.000 2.720 13 V HA -0.226 3.917 4.120 0.038 0.000 0.256 13 V C 1.829 177.933 176.094 0.017 0.000 1.082 13 V CA 1.572 63.895 62.300 0.038 0.000 1.101 13 V CB -0.322 31.504 31.823 0.005 0.000 0.693 13 V HN 0.180 nan 8.190 nan 0.000 0.479 14 R N -1.134 119.378 120.500 0.021 0.000 2.280 14 R HA 0.015 4.378 4.340 0.038 0.000 0.207 14 R C 1.446 177.590 176.300 -0.260 0.000 1.043 14 R CA 0.834 56.868 56.100 -0.111 0.000 1.006 14 R CB -0.145 30.071 30.300 -0.139 0.000 0.885 14 R HN 0.624 nan 8.270 nan 0.000 0.467 15 H N -0.041 119.023 119.070 -0.010 0.000 2.542 15 H HA 0.184 4.762 4.556 0.037 0.000 0.283 15 H C 0.095 175.421 175.328 -0.003 0.000 1.059 15 H CA -0.216 55.828 56.048 -0.007 0.000 1.162 15 H CB 0.331 30.093 29.762 -0.000 0.000 1.539 15 H HN 0.022 nan 8.280 nan 0.000 0.543 16 L N 1.268 122.518 121.223 0.045 0.000 2.490 16 L HA -0.035 4.328 4.340 0.038 0.000 0.274 16 L C 1.589 178.465 176.870 0.009 0.000 1.201 16 L CA 0.289 55.153 54.840 0.039 0.000 0.869 16 L CB 0.960 43.014 42.059 -0.008 0.000 1.123 16 L HN 0.042 nan 8.230 nan 0.000 0.484 17 K N 0.698 121.127 120.400 0.048 0.000 2.365 17 K HA 0.027 4.370 4.320 0.038 0.000 0.199 17 K C 0.155 176.752 176.600 -0.006 0.000 1.045 17 K CA 0.695 57.001 56.287 0.032 0.000 0.962 17 K CB 0.099 32.635 32.500 0.059 0.000 0.759 17 K HN 0.616 nan 8.250 nan 0.000 0.469 18 T N 0.557 115.079 114.554 -0.053 0.000 2.900 18 T HA 0.167 4.539 4.350 0.038 0.000 0.295 18 T C -1.015 173.456 174.700 -0.383 0.000 1.044 18 T CA -0.768 61.244 62.100 -0.148 0.000 0.995 18 T CB 2.395 71.242 68.868 -0.036 0.000 1.072 18 T HN -0.057 nan 8.240 nan 0.000 0.473 19 K N 3.104 123.323 120.400 -0.302 0.000 2.379 19 K HA 0.287 4.630 4.320 0.038 0.000 0.284 19 K C -2.342 173.965 176.600 -0.489 0.000 1.044 19 K CA -1.302 54.797 56.287 -0.313 0.000 0.974 19 K CB 0.269 32.667 32.500 -0.170 0.000 0.962 19 K HN 0.206 nan 8.250 nan 0.000 0.474 20 P HA -0.022 nan 4.420 nan 0.000 0.273 20 P C -0.807 176.411 177.300 -0.136 0.000 1.250 20 P CA -0.442 62.401 63.100 -0.427 0.000 0.793 20 P CB 0.697 32.285 31.700 -0.187 0.000 1.011 21 S N -0.154 115.546 115.700 0.000 0.000 2.596 21 S HA 0.029 4.521 4.470 0.038 0.000 0.260 21 S C 0.694 175.314 174.600 0.032 0.000 1.336 21 S CA -0.050 58.168 58.200 0.030 0.000 0.993 21 S CB 0.085 63.327 63.200 0.070 0.000 0.923 21 S HN 0.305 nan 8.310 nan 0.000 0.567 22 D N 0.567 120.990 120.400 0.037 0.000 2.144 22 D HA -0.102 4.561 4.640 0.038 0.000 0.199 22 D C 1.797 178.148 176.300 0.086 0.000 0.984 22 D CA 1.597 55.627 54.000 0.050 0.000 0.834 22 D CB -0.401 40.425 40.800 0.043 0.000 0.955 22 D HN 0.871 nan 8.370 nan 0.000 0.465 23 E N 0.736 120.992 120.200 0.094 0.000 2.077 23 E HA -0.210 4.162 4.350 0.038 0.000 0.193 23 E C 1.620 178.324 176.600 0.173 0.000 0.989 23 E CA 1.014 57.493 56.400 0.131 0.000 0.800 23 E CB 0.107 29.875 29.700 0.114 0.000 0.746 23 E HN 0.318 nan 8.360 nan 0.000 0.452 24 E N -0.290 119.988 120.200 0.130 0.000 2.106 24 E HA -0.160 4.213 4.350 0.038 0.000 0.192 24 E C 2.143 178.842 176.600 0.166 0.000 0.984 24 E CA 1.065 57.541 56.400 0.126 0.000 0.806 24 E CB -0.004 29.748 29.700 0.086 0.000 0.750 24 E HN 0.340 nan 8.360 nan 0.000 0.458 25 M N 0.205 119.881 119.600 0.127 0.000 2.229 25 M HA -0.104 4.398 4.480 0.038 0.000 0.264 25 M C 2.224 178.656 176.300 0.219 0.000 1.063 25 M CA 1.237 56.617 55.300 0.134 0.000 1.114 25 M CB -0.564 32.079 32.600 0.071 0.000 1.387 25 M HN 0.169 nan 8.290 nan 0.000 0.420 26 L N -1.498 119.863 121.223 0.229 0.000 2.240 26 L HA -0.138 4.224 4.340 0.038 0.000 0.211 26 L C 2.375 179.462 176.870 0.361 0.000 1.106 26 L CA 0.471 55.480 54.840 0.282 0.000 0.793 26 L CB -0.593 41.595 42.059 0.215 0.000 0.927 26 L HN 0.093 nan 8.230 nan 0.000 0.446 27 F N 0.725 120.807 119.950 0.219 0.000 2.113 27 F HA -0.234 4.311 4.527 0.030 0.000 0.297 27 F C 2.320 178.326 175.800 0.343 0.000 1.103 27 F CA 1.426 59.593 58.000 0.278 0.000 1.248 27 F CB -0.010 39.063 39.000 0.122 0.000 0.999 27 F HN -0.124 nan 8.300 nan 0.000 0.475 28 I N -0.228 120.666 120.570 0.541 0.000 2.179 28 I HA -0.318 3.874 4.170 0.038 0.000 0.242 28 I C 2.372 178.779 176.117 0.484 0.000 1.088 28 I CA 1.684 63.243 61.300 0.432 0.000 1.357 28 I CB -1.652 36.480 38.000 0.220 0.000 1.051 28 I HN 0.276 nan 8.210 nan 0.000 0.409 29 Y N 1.986 122.444 120.300 0.263 0.000 2.114 29 Y HA -0.176 4.394 4.550 0.034 0.000 0.284 29 Y C 2.566 178.534 175.900 0.113 0.000 1.143 29 Y CA 1.949 60.150 58.100 0.169 0.000 1.135 29 Y CB -0.831 37.688 38.460 0.098 0.000 0.980 29 Y HN 0.120 nan 8.280 nan 0.000 0.499 30 G N -1.359 107.481 108.800 0.066 0.000 2.440 30 G HA2 -0.304 3.678 3.960 0.038 0.000 0.218 30 G HA3 -0.304 3.678 3.960 0.038 0.000 0.218 30 G C 1.128 175.826 174.900 -0.337 0.000 1.154 30 G CA 1.344 46.349 45.100 -0.159 0.000 0.767 30 G HN 0.555 nan 8.290 nan 0.000 0.552 31 H N -2.055 116.953 119.070 -0.103 0.000 2.470 31 H HA 0.056 4.633 4.556 0.035 0.000 0.289 31 H C 1.975 177.270 175.328 -0.055 0.000 1.033 31 H CA 1.008 57.018 56.048 -0.063 0.000 1.331 31 H CB -0.210 29.575 29.762 0.039 0.000 1.414 31 H HN 0.449 nan 8.280 nan 0.000 0.545 32 Y N 1.892 122.192 120.300 -0.000 0.000 2.145 32 Y HA -0.236 4.335 4.550 0.036 0.000 0.286 32 Y C 1.900 177.575 175.900 -0.374 0.000 1.145 32 Y CA 1.385 59.364 58.100 -0.201 0.000 1.148 32 Y CB 0.149 38.502 38.460 -0.179 0.000 0.981 32 Y HN -0.077 nan 8.280 nan 0.000 0.507 33 K N 0.032 120.093 120.400 -0.566 0.000 2.057 33 K HA -0.230 4.113 4.320 0.038 0.000 0.207 33 K C 2.065 178.229 176.600 -0.727 0.000 1.049 33 K CA 1.651 57.348 56.287 -0.984 0.000 0.931 33 K CB -0.639 30.564 32.500 -2.162 0.000 0.714 33 K HN 0.371 nan 8.250 nan 0.000 0.440 34 Q N 0.648 120.126 119.800 -0.536 0.000 2.167 34 Q HA 0.004 4.366 4.340 0.038 0.000 0.202 34 Q C 1.682 177.548 176.000 -0.224 0.000 0.970 34 Q CA 1.513 57.202 55.803 -0.190 0.000 0.855 34 Q CB -0.184 28.459 28.738 -0.158 0.000 0.911 34 Q HN 0.304 nan 8.270 nan 0.000 0.438 35 A N -0.966 121.646 122.820 -0.347 0.000 2.119 35 A HA -0.039 4.303 4.320 0.038 0.000 0.216 35 A C 1.943 179.274 177.584 -0.420 0.000 1.152 35 A CA 1.563 53.330 52.037 -0.449 0.000 0.708 35 A CB -0.398 18.140 19.000 -0.770 0.000 0.805 35 A HN 0.579 nan 8.150 nan 0.000 0.460 36 T N -4.447 109.880 114.554 -0.378 0.000 3.205 36 T HA 0.079 4.452 4.350 0.038 0.000 0.238 36 T C 1.592 176.201 174.700 -0.153 0.000 0.974 36 T CA 1.015 62.951 62.100 -0.273 0.000 1.246 36 T CB -0.602 68.056 68.868 -0.350 0.000 1.007 36 T HN -0.033 nan 8.240 nan 0.000 0.414 37 V N 1.724 121.558 119.914 -0.133 0.000 2.488 37 V HA 0.393 4.536 4.120 0.038 0.000 0.246 37 V C 1.990 178.129 176.094 0.074 0.000 1.046 37 V CA 1.290 63.599 62.300 0.015 0.000 1.053 37 V CB -1.300 30.603 31.823 0.133 0.000 0.679 37 V HN 1.126 nan 8.190 nan 0.000 0.458 38 G N 0.134 108.978 108.800 0.073 0.000 2.475 38 G HA2 -0.183 3.799 3.960 0.038 0.000 0.223 38 G HA3 -0.183 3.799 3.960 0.038 0.000 0.223 38 G C -0.866 174.171 174.900 0.228 0.000 1.201 38 G CA -0.136 45.015 45.100 0.085 0.000 0.962 38 G HN 0.312 nan 8.290 nan 0.000 0.586 39 D N 0.690 121.134 120.400 0.074 0.000 2.443 39 D HA 0.327 4.990 4.640 0.038 0.000 0.239 39 D C 1.059 177.235 176.300 -0.206 0.000 1.136 39 D CA 0.139 54.106 54.000 -0.055 0.000 0.879 39 D CB 0.919 41.658 40.800 -0.102 0.000 1.195 39 D HN 0.645 nan 8.370 nan 0.000 0.443 40 I N 1.727 121.853 120.570 -0.740 0.000 2.845 40 I HA -0.174 4.018 4.170 0.038 0.000 0.296 40 I C 0.964 176.710 176.117 -0.618 0.000 1.216 40 I CA 0.559 61.001 61.300 -1.431 0.000 1.438 40 I CB 0.186 37.111 38.000 -1.790 0.000 1.342 40 I HN 0.474 nan 8.210 nan 0.000 0.577 41 N N 3.404 121.831 118.700 -0.455 0.000 2.377 41 N HA 0.217 4.980 4.740 0.038 0.000 0.259 41 N C -0.845 174.657 175.510 -0.014 0.000 1.332 41 N CA -0.627 52.347 53.050 -0.126 0.000 0.877 41 N CB 0.654 39.137 38.487 -0.007 0.000 1.299 41 N HN 0.436 nan 8.380 nan 0.000 0.501 42 T N -0.358 114.209 114.554 0.020 0.000 2.887 42 T HA 0.290 4.662 4.350 0.038 0.000 0.292 42 T C -0.893 174.005 174.700 0.329 0.000 1.087 42 T CA -0.686 61.526 62.100 0.186 0.000 1.009 42 T CB 2.406 71.450 68.868 0.292 0.000 1.203 42 T HN 0.028 nan 8.240 nan 0.000 0.518 43 E N 1.194 121.479 120.200 0.142 0.000 2.277 43 E HA 0.288 4.660 4.350 0.038 0.000 0.274 43 E C -0.092 176.200 176.600 -0.513 0.000 1.022 43 E CA -0.655 55.699 56.400 -0.077 0.000 0.853 43 E CB 1.653 31.288 29.700 -0.108 0.000 1.086 43 E HN 0.339 nan 8.360 nan 0.000 0.397 44 R N 2.601 122.351 120.500 -1.251 0.000 2.570 44 R HA 0.080 4.442 4.340 0.038 0.000 0.277 44 R C -2.143 173.753 176.300 -0.673 0.000 1.039 44 R CA -1.047 54.035 56.100 -1.697 0.000 1.065 44 R CB 0.056 29.367 30.300 -1.648 0.000 0.964 44 R HN 0.171 nan 8.270 nan 0.000 0.428 45 P HA 0.034 nan 4.420 nan 0.000 0.267 45 P C -0.506 176.658 177.300 -0.226 0.000 1.200 45 P CA 0.082 63.054 63.100 -0.213 0.000 0.772 45 P CB 1.043 32.675 31.700 -0.114 0.000 0.855 46 G N 1.462 110.150 108.800 -0.186 0.000 2.990 46 G HA2 0.605 4.588 3.960 0.038 0.000 0.208 46 G HA3 0.605 4.588 3.960 0.038 0.000 0.208 46 G C -0.231 174.552 174.900 -0.195 0.000 1.334 46 G CA -0.526 44.468 45.100 -0.176 0.000 1.024 46 G HN 0.422 nan 8.290 nan 0.000 0.574 47 M N -1.888 117.613 119.600 -0.165 0.000 7.319 47 M HA -0.208 4.294 4.480 0.038 0.000 0.313 47 M C 1.170 177.268 176.300 -0.337 0.000 0.480 47 M CA 1.451 56.642 55.300 -0.181 0.000 1.311 47 M CB -1.793 30.717 32.600 -0.150 0.000 0.421 47 M HN 0.364 nan 8.290 nan 0.000 0.852 48 L N 0.575 121.557 121.223 -0.402 0.000 2.848 48 L HA 0.201 4.564 4.340 0.038 0.000 0.240 48 L C 0.407 176.729 176.870 -0.914 0.000 1.232 48 L CA -0.166 54.208 54.840 -0.777 0.000 1.031 48 L CB -0.327 41.542 42.059 -0.316 0.000 1.338 48 L HN 0.459 nan 8.230 nan 0.000 0.509 49 D N -0.018 120.010 120.400 -0.620 0.000 2.558 49 D HA 0.038 4.700 4.640 0.038 0.000 0.221 49 D C 1.014 177.108 176.300 -0.344 0.000 1.143 49 D CA -0.200 53.579 54.000 -0.368 0.000 1.010 49 D CB 0.200 40.880 40.800 -0.200 0.000 1.068 49 D HN 0.037 nan 8.370 nan 0.000 0.511 50 F N 0.409 120.357 119.950 -0.003 0.000 2.234 50 F HA -0.077 4.474 4.527 0.039 0.000 0.299 50 F C 2.529 178.334 175.800 0.009 0.000 1.087 50 F CA 0.712 58.715 58.000 0.005 0.000 1.340 50 F CB -0.786 38.217 39.000 0.004 0.000 1.031 50 F HN 0.221 nan 8.300 nan 0.000 0.500 51 T N -0.441 114.190 114.554 0.129 0.000 2.746 51 T HA -0.115 4.258 4.350 0.038 0.000 0.267 51 T C 2.406 177.123 174.700 0.028 0.000 1.039 51 T CA 1.484 63.621 62.100 0.062 0.000 1.142 51 T CB -0.933 67.948 68.868 0.020 0.000 0.866 51 T HN 0.431 nan 8.240 nan 0.000 0.444 52 G N 1.461 110.271 108.800 0.017 0.000 2.402 52 G HA2 -0.171 3.811 3.960 0.038 0.000 0.216 52 G HA3 -0.171 3.811 3.960 0.038 0.000 0.216 52 G C 1.615 176.583 174.900 0.114 0.000 1.162 52 G CA 0.603 45.725 45.100 0.037 0.000 0.777 52 G HN 0.429 nan 8.290 nan 0.000 0.539 53 K N 0.573 121.029 120.400 0.094 0.000 2.057 53 K HA 0.075 4.417 4.320 0.038 0.000 0.207 53 K C 2.934 179.674 176.600 0.234 0.000 1.049 53 K CA 0.990 57.369 56.287 0.153 0.000 0.931 53 K CB -0.203 32.373 32.500 0.126 0.000 0.714 53 K HN 0.259 nan 8.250 nan 0.000 0.440 54 A N 1.830 124.757 122.820 0.178 0.000 1.902 54 A HA -0.196 4.146 4.320 0.038 0.000 0.217 54 A C 1.904 179.584 177.584 0.159 0.000 1.181 54 A CA 1.536 53.670 52.037 0.161 0.000 0.623 54 A CB -0.281 18.788 19.000 0.114 0.000 0.818 54 A HN 0.174 nan 8.150 nan 0.000 0.443 55 K N -1.899 118.548 120.400 0.078 0.000 2.026 55 K HA -0.202 4.140 4.320 0.038 0.000 0.208 55 K C 1.825 178.628 176.600 0.339 0.000 1.048 55 K CA 1.595 57.869 56.287 -0.022 0.000 0.929 55 K CB -0.294 31.897 32.500 -0.515 0.000 0.713 55 K HN 0.694 nan 8.250 nan 0.000 0.439 56 W N 2.683 124.101 121.300 0.196 0.000 2.338 56 W HA -0.230 4.451 4.660 0.034 0.000 0.304 56 W C 1.413 178.049 176.519 0.196 0.000 1.212 56 W CA 1.659 59.153 57.345 0.249 0.000 1.264 56 W CB -0.043 29.493 29.460 0.128 0.000 1.142 56 W HN 0.085 nan 8.180 nan 0.000 0.512 57 D N -0.054 120.616 120.400 0.449 0.000 2.144 57 D HA -0.176 4.486 4.640 0.038 0.000 0.199 57 D C 2.260 178.625 176.300 0.108 0.000 0.984 57 D CA 1.930 56.098 54.000 0.279 0.000 0.834 57 D CB -0.942 40.027 40.800 0.282 0.000 0.955 57 D HN 0.249 nan 8.370 nan 0.000 0.465 58 A N 0.314 123.241 122.820 0.178 0.000 1.902 58 A HA -0.172 4.170 4.320 0.038 0.000 0.217 58 A C 2.085 179.744 177.584 0.124 0.000 1.181 58 A CA 1.235 53.369 52.037 0.162 0.000 0.623 58 A CB -1.001 18.149 19.000 0.249 0.000 0.818 58 A HN 0.361 nan 8.150 nan 0.000 0.443 59 W N 1.453 122.705 121.300 -0.080 0.000 2.418 59 W HA -0.105 4.575 4.660 0.033 0.000 0.292 59 W C 1.726 178.028 176.519 -0.362 0.000 1.213 59 W CA 1.232 58.441 57.345 -0.226 0.000 1.283 59 W CB -0.802 28.549 29.460 -0.182 0.000 1.119 59 W HN 0.457 nan 8.180 nan 0.000 0.542 60 N N 0.655 119.050 118.700 -0.508 0.000 2.166 60 N HA -0.210 4.553 4.740 0.038 0.000 0.186 60 N C 1.576 176.883 175.510 -0.337 0.000 1.019 60 N CA 2.017 54.642 53.050 -0.708 0.000 0.856 60 N CB -0.421 37.421 38.487 -1.076 0.000 0.993 60 N HN 0.287 nan 8.380 nan 0.000 0.426 61 E N -0.563 119.526 120.200 -0.184 0.000 2.333 61 E HA -0.081 4.291 4.350 0.038 0.000 0.198 61 E C 0.941 177.476 176.600 -0.108 0.000 1.007 61 E CA 0.498 56.838 56.400 -0.100 0.000 0.845 61 E CB 0.006 29.685 29.700 -0.035 0.000 0.766 61 E HN 0.511 nan 8.360 nan 0.000 0.507 62 L N 0.715 121.854 121.223 -0.139 0.000 2.611 62 L HA 0.110 4.473 4.340 0.038 0.000 0.229 62 L C 0.958 177.756 176.870 -0.120 0.000 1.137 62 L CA -0.177 54.578 54.840 -0.142 0.000 0.901 62 L CB -0.117 41.811 42.059 -0.219 0.000 1.098 62 L HN -0.086 nan 8.230 nan 0.000 0.456 63 K N 1.197 121.505 120.400 -0.153 0.000 2.484 63 K HA 0.142 4.485 4.320 0.038 0.000 0.280 63 K C 1.142 177.686 176.600 -0.093 0.000 1.013 63 K CA 1.111 57.309 56.287 -0.149 0.000 1.029 63 K CB 0.339 32.729 32.500 -0.185 0.000 0.902 63 K HN 0.237 nan 8.250 nan 0.000 0.481 64 G N 2.544 111.299 108.800 -0.076 0.000 2.254 64 G HA2 -0.222 3.760 3.960 0.038 0.000 0.225 64 G HA3 -0.222 3.760 3.960 0.038 0.000 0.225 64 G C 0.085 174.958 174.900 -0.045 0.000 1.003 64 G CA 0.120 45.188 45.100 -0.053 0.000 0.622 64 G HN 0.658 nan 8.290 nan 0.000 0.507 65 T N 2.617 117.141 114.554 -0.051 0.000 2.901 65 T HA 0.510 4.882 4.350 0.038 0.000 0.301 65 T C 0.978 175.650 174.700 -0.046 0.000 1.012 65 T CA 0.583 62.656 62.100 -0.045 0.000 1.135 65 T CB 1.320 70.151 68.868 -0.061 0.000 0.936 65 T HN 1.184 nan 8.240 nan 0.000 0.539 66 S N 2.981 118.656 115.700 -0.041 0.000 2.593 66 S HA 0.237 4.729 4.470 0.038 0.000 0.269 66 S C 1.257 175.813 174.600 -0.073 0.000 1.334 66 S CA -0.771 57.400 58.200 -0.050 0.000 1.015 66 S CB 0.897 64.071 63.200 -0.042 0.000 0.912 66 S HN 0.673 nan 8.310 nan 0.000 0.541 67 K N 1.219 121.565 120.400 -0.091 0.000 2.063 67 K HA -0.199 4.144 4.320 0.038 0.000 0.208 67 K C 2.335 178.834 176.600 -0.169 0.000 1.048 67 K CA 1.941 58.141 56.287 -0.145 0.000 0.928 67 K CB -0.298 32.114 32.500 -0.147 0.000 0.713 67 K HN 0.939 nan 8.250 nan 0.000 0.442 68 E N 1.018 121.144 120.200 -0.123 0.000 2.110 68 E HA -0.216 4.157 4.350 0.038 0.000 0.193 68 E C 1.135 177.683 176.600 -0.086 0.000 0.988 68 E CA 1.547 57.878 56.400 -0.114 0.000 0.804 68 E CB -0.093 29.562 29.700 -0.074 0.000 0.745 68 E HN 0.175 nan 8.360 nan 0.000 0.458 69 D N 1.165 121.532 120.400 -0.055 0.000 2.149 69 D HA -0.022 4.641 4.640 0.038 0.000 0.201 69 D C 2.024 178.331 176.300 0.012 0.000 0.972 69 D CA 1.534 55.525 54.000 -0.015 0.000 0.835 69 D CB -0.285 40.515 40.800 -0.001 0.000 0.966 69 D HN 0.359 nan 8.370 nan 0.000 0.476 70 A N 0.758 123.567 122.820 -0.019 0.000 1.933 70 A HA -0.140 4.203 4.320 0.038 0.000 0.218 70 A C 2.173 179.765 177.584 0.012 0.000 1.175 70 A CA 1.310 53.373 52.037 0.043 0.000 0.628 70 A CB -0.548 18.401 19.000 -0.085 0.000 0.814 70 A HN 0.201 nan 8.150 nan 0.000 0.444 71 M N -0.642 118.845 119.600 -0.189 0.000 2.099 71 M HA -0.149 4.353 4.480 0.038 0.000 0.262 71 M C 2.205 178.474 176.300 -0.052 0.000 1.067 71 M CA 2.267 57.355 55.300 -0.353 0.000 1.124 71 M CB -0.179 32.092 32.600 -0.548 0.000 1.353 71 M HN 0.420 nan 8.290 nan 0.000 0.410 72 K N -0.014 120.374 120.400 -0.019 0.000 2.063 72 K HA -0.162 4.181 4.320 0.038 0.000 0.208 72 K C 1.745 178.408 176.600 0.105 0.000 1.048 72 K CA 1.555 57.870 56.287 0.046 0.000 0.928 72 K CB -0.190 32.325 32.500 0.025 0.000 0.713 72 K HN 0.446 nan 8.250 nan 0.000 0.442 73 A N 0.175 123.073 122.820 0.130 0.000 1.969 73 A HA -0.175 4.167 4.320 0.038 0.000 0.218 73 A C 2.002 179.721 177.584 0.226 0.000 1.169 73 A CA 1.222 53.354 52.037 0.159 0.000 0.635 73 A CB -0.756 18.335 19.000 0.151 0.000 0.810 73 A HN 0.581 nan 8.150 nan 0.000 0.445 74 Y N 0.472 120.864 120.300 0.153 0.000 2.114 74 Y HA -0.188 4.386 4.550 0.041 0.000 0.284 74 Y C 1.985 178.012 175.900 0.210 0.000 1.143 74 Y CA 1.931 60.181 58.100 0.249 0.000 1.135 74 Y CB -0.279 38.369 38.460 0.313 0.000 0.980 74 Y HN 0.254 nan 8.280 nan 0.000 0.499 75 I N 0.474 121.275 120.570 0.386 0.000 2.179 75 I HA -0.368 3.824 4.170 0.038 0.000 0.242 75 I C 1.935 178.103 176.117 0.085 0.000 1.088 75 I CA 1.495 62.948 61.300 0.255 0.000 1.357 75 I CB -0.535 37.610 38.000 0.243 0.000 1.051 75 I HN 0.308 nan 8.210 nan 0.000 0.409 76 N N 0.900 119.640 118.700 0.066 0.000 2.120 76 N HA -0.224 4.538 4.740 0.038 0.000 0.188 76 N C 1.806 177.272 175.510 -0.073 0.000 1.024 76 N CA 1.204 54.254 53.050 0.001 0.000 0.852 76 N CB -0.364 38.126 38.487 0.005 0.000 1.003 76 N HN 0.233 nan 8.380 nan 0.000 0.424 77 K N 1.202 121.528 120.400 -0.124 0.000 2.057 77 K HA 0.032 4.374 4.320 0.038 0.000 0.206 77 K C 1.761 178.244 176.600 -0.195 0.000 1.050 77 K CA 0.672 56.799 56.287 -0.267 0.000 0.935 77 K CB -0.422 31.813 32.500 -0.442 0.000 0.715 77 K HN -0.075 nan 8.250 nan 0.000 0.439 78 V N 1.615 121.421 119.914 -0.180 0.000 2.343 78 V HA -0.198 3.945 4.120 0.038 0.000 0.247 78 V C 2.169 178.229 176.094 -0.057 0.000 1.051 78 V CA 1.916 64.138 62.300 -0.130 0.000 1.036 78 V CB -0.469 31.279 31.823 -0.126 0.000 0.654 78 V HN 0.367 nan 8.190 nan 0.000 0.451 79 E N -0.082 120.093 120.200 -0.042 0.000 2.110 79 E HA -0.248 4.125 4.350 0.038 0.000 0.193 79 E C 2.186 178.756 176.600 -0.049 0.000 0.988 79 E CA 1.339 57.723 56.400 -0.027 0.000 0.804 79 E CB -0.177 29.514 29.700 -0.015 0.000 0.745 79 E HN 0.773 nan 8.360 nan 0.000 0.458 80 E N 0.806 120.957 120.200 -0.081 0.000 2.051 80 E HA -0.151 4.222 4.350 0.038 0.000 0.192 80 E C 2.273 178.813 176.600 -0.099 0.000 0.991 80 E CA 0.647 56.985 56.400 -0.105 0.000 0.799 80 E CB -0.036 29.575 29.700 -0.149 0.000 0.748 80 E HN 0.181 nan 8.360 nan 0.000 0.449 81 L N 0.498 121.684 121.223 -0.062 0.000 2.083 81 L HA -0.161 4.202 4.340 0.038 0.000 0.209 81 L C 2.627 179.538 176.870 0.069 0.000 1.083 81 L CA 1.184 56.047 54.840 0.038 0.000 0.752 81 L CB -0.323 41.806 42.059 0.117 0.000 0.899 81 L HN 0.067 nan 8.230 nan 0.000 0.433 82 K N 0.408 120.826 120.400 0.030 0.000 2.057 82 K HA -0.183 4.159 4.320 0.038 0.000 0.207 82 K C 2.150 178.750 176.600 0.000 0.000 1.049 82 K CA 1.418 57.727 56.287 0.037 0.000 0.931 82 K CB -0.048 32.464 32.500 0.020 0.000 0.714 82 K HN 0.236 nan 8.250 nan 0.000 0.440 83 K N 0.715 121.089 120.400 -0.043 0.000 2.097 83 K HA -0.128 4.214 4.320 0.038 0.000 0.205 83 K C 2.101 178.628 176.600 -0.122 0.000 1.050 83 K CA 1.031 57.278 56.287 -0.067 0.000 0.938 83 K CB 0.051 32.508 32.500 -0.072 0.000 0.718 83 K HN 0.046 nan 8.250 nan 0.000 0.442 84 K N -0.110 120.163 120.400 -0.213 0.000 2.031 84 K HA -0.109 4.234 4.320 0.038 0.000 0.205 84 K C 1.236 177.551 176.600 -0.475 0.000 1.049 84 K CA 1.363 57.392 56.287 -0.429 0.000 0.939 84 K CB 0.144 32.226 32.500 -0.697 0.000 0.717 84 K HN 0.110 nan 8.250 nan 0.000 0.438 85 Y N -0.625 119.661 120.300 -0.023 0.000 2.462 85 Y HA 0.301 4.863 4.550 0.021 0.000 0.253 85 Y C 0.704 176.599 175.900 -0.008 0.000 1.095 85 Y CA 0.232 58.323 58.100 -0.016 0.000 1.283 85 Y CB 0.994 39.444 38.460 -0.016 0.000 1.138 85 Y HN 0.234 nan 8.280 nan 0.000 0.522 86 G N 1.227 110.096 108.800 0.115 0.000 2.705 86 G HA2 -0.155 3.828 3.960 0.038 0.000 0.686 86 G HA3 -0.155 3.828 3.960 0.038 0.000 0.686 86 G C -1.029 173.924 174.900 0.088 0.000 1.285 86 G CA -0.282 44.864 45.100 0.076 0.000 0.800 86 G HN 0.283 nan 8.290 nan 0.000 0.611 87 I N 0.000 120.607 120.570 0.062 0.000 2.984 87 I HA 0.000 4.193 4.170 0.038 0.000 0.288 87 I CA 0.000 61.340 61.300 0.066 0.000 1.566 87 I CB 0.000 38.035 38.000 0.058 0.000 1.214 87 I HN 0.000 nan 8.210 nan 0.000 0.494