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 2a7w_1_G DATA FIRST_RESID 4 DATA SEQUENCE DVLKNIADTL EARREAAPQS SYVASLFHKG EDAILKKVAE EAAETLXASK DATA SEQUENCE DKDKLHLVRE VADLWFHTXV LLTYHGLRPE DVVXELHRRE G 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 4 D HA 0.000 nan 4.640 nan 0.000 0.175 4 D C 0.000 176.326 176.300 0.043 0.000 2.045 4 D CA 0.000 54.022 54.000 0.036 0.000 0.868 4 D CB 0.000 40.823 40.800 0.039 0.000 0.688 5 V N 0.480 120.428 119.914 0.056 0.000 3.161 5 V HA 0.241 4.364 4.120 0.005 0.000 0.228 5 V C 2.487 178.632 176.094 0.085 0.000 1.415 5 V CA 0.201 62.539 62.300 0.065 0.000 1.285 5 V CB 0.457 32.321 31.823 0.067 0.000 1.100 5 V HN 0.172 nan 8.190 nan 0.000 0.478 6 L N 0.222 121.502 121.223 0.096 0.000 2.093 6 L HA -0.081 4.262 4.340 0.005 0.000 0.208 6 L C 2.488 179.409 176.870 0.084 0.000 1.085 6 L CA 1.631 56.538 54.840 0.110 0.000 0.755 6 L CB -0.662 41.463 42.059 0.110 0.000 0.904 6 L HN 0.288 nan 8.230 nan 0.000 0.435 7 K N 0.357 120.795 120.400 0.064 0.000 2.063 7 K HA -0.153 4.170 4.320 0.005 0.000 0.208 7 K C 1.871 178.505 176.600 0.056 0.000 1.048 7 K CA 1.563 57.881 56.287 0.051 0.000 0.928 7 K CB -0.310 32.214 32.500 0.040 0.000 0.713 7 K HN 0.462 nan 8.250 nan 0.000 0.442 8 N N 1.015 119.751 118.700 0.060 0.000 2.120 8 N HA -0.133 4.610 4.740 0.005 0.000 0.188 8 N C 2.035 177.593 175.510 0.080 0.000 1.024 8 N CA 1.158 54.244 53.050 0.061 0.000 0.852 8 N CB -0.201 38.319 38.487 0.055 0.000 1.003 8 N HN 0.172 nan 8.380 nan 0.000 0.424 9 I N 1.659 122.290 120.570 0.102 0.000 2.226 9 I HA -0.223 3.950 4.170 0.005 0.000 0.245 9 I C 2.646 178.837 176.117 0.124 0.000 1.100 9 I CA 0.798 62.185 61.300 0.144 0.000 1.374 9 I CB -0.425 37.693 38.000 0.198 0.000 1.057 9 I HN 0.070 nan 8.210 nan 0.000 0.413 10 A N 0.857 123.732 122.820 0.091 0.000 1.865 10 A HA -0.267 4.056 4.320 0.005 0.000 0.217 10 A C 1.973 179.596 177.584 0.066 0.000 1.191 10 A CA 2.257 54.334 52.037 0.067 0.000 0.623 10 A CB -0.714 18.315 19.000 0.049 0.000 0.826 10 A HN 0.362 nan 8.150 nan 0.000 0.444 11 D N -0.532 119.903 120.400 0.059 0.000 2.123 11 D HA -0.105 4.538 4.640 0.005 0.000 0.196 11 D C 2.015 178.352 176.300 0.062 0.000 0.992 11 D CA 1.896 55.926 54.000 0.049 0.000 0.833 11 D CB -0.741 40.084 40.800 0.042 0.000 0.954 11 D HN 0.451 nan 8.370 nan 0.000 0.455 12 T N 1.119 115.722 114.554 0.082 0.000 2.821 12 T HA -0.041 4.312 4.350 0.005 0.000 0.267 12 T C 2.263 177.038 174.700 0.125 0.000 1.046 12 T CA 0.463 62.621 62.100 0.097 0.000 1.139 12 T CB -0.164 68.772 68.868 0.113 0.000 0.871 12 T HN 0.126 nan 8.240 nan 0.000 0.454 13 L N 0.720 122.027 121.223 0.141 0.000 2.005 13 L HA -0.085 4.258 4.340 0.005 0.000 0.207 13 L C 2.766 179.745 176.870 0.181 0.000 1.072 13 L CA 1.487 56.451 54.840 0.205 0.000 0.744 13 L CB -0.591 41.571 42.059 0.171 0.000 0.895 13 L HN 0.288 nan 8.230 nan 0.000 0.433 14 E N 0.219 120.467 120.200 0.080 0.000 2.153 14 E HA -0.222 4.131 4.350 0.005 0.000 0.194 14 E C 2.269 178.866 176.600 -0.005 0.000 0.988 14 E CA 1.057 57.455 56.400 -0.003 0.000 0.811 14 E CB -0.180 29.514 29.700 -0.009 0.000 0.746 14 E HN 0.507 nan 8.360 nan 0.000 0.466 15 A N 2.283 125.124 122.820 0.035 0.000 1.851 15 A HA -0.217 4.106 4.320 0.005 0.000 0.216 15 A C 2.068 179.675 177.584 0.038 0.000 1.195 15 A CA 1.774 53.830 52.037 0.032 0.000 0.622 15 A CB -0.568 18.460 19.000 0.047 0.000 0.831 15 A HN 0.262 nan 8.150 nan 0.000 0.444 16 R N -0.861 119.689 120.500 0.085 0.000 2.391 16 R HA 0.215 4.558 4.340 0.005 0.000 0.249 16 R C 1.482 177.860 176.300 0.130 0.000 0.957 16 R CA 0.338 56.504 56.100 0.110 0.000 1.093 16 R CB -0.184 30.203 30.300 0.144 0.000 1.156 16 R HN 0.326 nan 8.270 nan 0.000 0.526 17 R N 2.244 122.738 120.500 -0.010 0.000 2.094 17 R HA -0.152 4.191 4.340 0.005 0.000 0.239 17 R C 0.231 176.401 176.300 -0.217 0.000 1.137 17 R CA 1.943 57.842 56.100 -0.336 0.000 0.943 17 R CB -0.062 29.999 30.300 -0.398 0.000 0.850 17 R HN 0.449 nan 8.270 nan 0.000 0.433 18 E N -0.377 119.764 120.200 -0.098 0.000 3.269 18 E HA 0.353 4.706 4.350 0.005 0.000 0.221 18 E C -0.913 175.689 176.600 0.004 0.000 1.113 18 E CA -0.219 56.155 56.400 -0.042 0.000 1.385 18 E CB 1.073 30.735 29.700 -0.064 0.000 1.345 18 E HN 0.450 nan 8.360 nan 0.000 0.435 19 A N 0.732 123.576 122.820 0.040 0.000 2.450 19 A HA 0.798 5.121 4.320 0.005 0.000 0.281 19 A C 0.203 177.803 177.584 0.026 0.000 1.372 19 A CA -0.385 51.675 52.037 0.037 0.000 0.886 19 A CB 0.348 19.384 19.000 0.059 0.000 1.462 19 A HN 0.357 nan 8.150 nan 0.000 0.514 20 A N -0.328 122.499 122.820 0.012 0.000 2.440 20 A HA 0.522 4.845 4.320 0.005 0.000 0.251 20 A C -1.717 175.850 177.584 -0.029 0.000 1.089 20 A CA -1.035 50.989 52.037 -0.021 0.000 0.779 20 A CB -0.397 18.594 19.000 -0.015 0.000 1.022 20 A HN 0.451 nan 8.150 nan 0.000 0.492 21 P HA -0.163 nan 4.420 nan 0.000 0.217 21 P C 0.996 178.278 177.300 -0.029 0.000 1.148 21 P CA 1.225 64.250 63.100 -0.126 0.000 0.828 21 P CB 0.274 31.741 31.700 -0.388 0.000 0.783 22 Q N -1.452 118.333 119.800 -0.025 0.000 2.392 22 Q HA 0.071 4.414 4.340 0.005 0.000 0.203 22 Q C 2.079 178.095 176.000 0.027 0.000 0.917 22 Q CA 0.486 56.294 55.803 0.009 0.000 0.939 22 Q CB -0.756 27.982 28.738 0.001 0.000 1.063 22 Q HN 0.221 nan 8.270 nan 0.000 0.516 23 S N 0.253 115.968 115.700 0.025 0.000 2.359 23 S HA -0.105 4.368 4.470 0.005 0.000 0.223 23 S C 1.127 175.762 174.600 0.058 0.000 1.039 23 S CA 1.546 59.769 58.200 0.039 0.000 1.042 23 S CB 0.127 63.352 63.200 0.042 0.000 0.915 23 S HN 0.341 nan 8.310 nan 0.000 0.439 24 S N -2.772 112.973 115.700 0.076 0.000 2.752 24 S HA 0.471 4.944 4.470 0.005 0.000 0.284 24 S C -0.126 174.555 174.600 0.136 0.000 1.189 24 S CA -0.097 58.167 58.200 0.107 0.000 0.835 24 S CB 0.337 63.604 63.200 0.112 0.000 1.192 24 S HN 0.401 nan 8.310 nan 0.000 0.506 25 Y N 1.880 122.206 120.300 0.042 0.000 2.184 25 Y HA 0.070 4.624 4.550 0.007 0.000 0.290 25 Y C 1.926 177.843 175.900 0.027 0.000 1.129 25 Y CA 2.369 60.494 58.100 0.042 0.000 1.144 25 Y CB -0.890 37.597 38.460 0.046 0.000 0.995 25 Y HN 0.332 nan 8.280 nan 0.000 0.513 26 V N 1.054 120.894 119.914 -0.124 0.000 2.392 26 V HA -0.339 3.784 4.120 0.005 0.000 0.249 26 V C 2.713 178.637 176.094 -0.283 0.000 1.059 26 V CA 1.867 63.972 62.300 -0.324 0.000 1.051 26 V CB -1.737 30.050 31.823 -0.060 0.000 0.658 26 V HN 0.580 nan 8.190 nan 0.000 0.455 27 A N 0.774 123.587 122.820 -0.012 0.000 1.898 27 A HA -0.183 4.140 4.320 0.005 0.000 0.216 27 A C 2.567 180.203 177.584 0.087 0.000 1.181 27 A CA 2.078 54.190 52.037 0.125 0.000 0.620 27 A CB -0.739 18.330 19.000 0.114 0.000 0.819 27 A HN 0.683 nan 8.150 nan 0.000 0.442 28 S N -0.018 115.685 115.700 0.006 0.000 2.382 28 S HA -0.106 4.367 4.470 0.005 0.000 0.228 28 S C 1.944 176.542 174.600 -0.004 0.000 1.027 28 S CA 1.360 59.583 58.200 0.038 0.000 0.991 28 S CB -0.716 62.511 63.200 0.044 0.000 0.823 28 S HN 0.435 nan 8.310 nan 0.000 0.469 29 L N -0.171 120.925 121.223 -0.212 0.000 1.976 29 L HA -0.046 4.297 4.340 0.005 0.000 0.209 29 L C 2.623 179.424 176.870 -0.115 0.000 1.071 29 L CA 1.964 56.635 54.840 -0.283 0.000 0.746 29 L CB -0.627 41.086 42.059 -0.576 0.000 0.890 29 L HN 0.308 nan 8.230 nan 0.000 0.432 30 F N -1.171 118.759 119.950 -0.034 0.000 2.154 30 F HA -0.348 4.180 4.527 0.001 0.000 0.301 30 F C 2.721 178.582 175.800 0.102 0.000 1.087 30 F CA 1.409 59.443 58.000 0.056 0.000 1.274 30 F CB -0.389 38.656 39.000 0.075 0.000 1.009 30 F HN 0.292 nan 8.300 nan 0.000 0.485 31 H N 0.906 120.093 119.070 0.196 0.000 2.395 31 H HA -0.095 4.467 4.556 0.011 0.000 0.299 31 H C 2.005 177.380 175.328 0.078 0.000 1.070 31 H CA 1.374 57.493 56.048 0.119 0.000 1.356 31 H CB 0.096 29.906 29.762 0.080 0.000 1.401 31 H HN 0.250 nan 8.280 nan 0.000 0.524 32 K N -0.027 120.368 120.400 -0.009 0.000 2.097 32 K HA 0.038 4.361 4.320 0.005 0.000 0.205 32 K C 0.885 177.430 176.600 -0.093 0.000 1.050 32 K CA 0.739 56.977 56.287 -0.081 0.000 0.938 32 K CB 0.158 32.636 32.500 -0.037 0.000 0.718 32 K HN 0.489 nan 8.250 nan 0.000 0.442 33 G N 0.168 108.927 108.800 -0.069 0.000 2.353 33 G HA2 -0.195 3.768 3.960 0.005 0.000 0.615 33 G HA3 -0.195 3.768 3.960 0.005 0.000 0.615 33 G C 0.072 174.761 174.900 -0.351 0.000 1.280 33 G CA -0.113 44.923 45.100 -0.107 0.000 1.000 33 G HN 0.123 nan 8.290 nan 0.000 0.516 34 E N -0.643 119.271 120.200 -0.477 0.000 2.038 34 E HA -0.202 4.152 4.350 0.005 0.000 0.195 34 E C 1.821 178.251 176.600 -0.283 0.000 1.000 34 E CA 2.026 58.069 56.400 -0.595 0.000 0.803 34 E CB -0.128 29.415 29.700 -0.262 0.000 0.750 34 E HN 0.448 nan 8.360 nan 0.000 0.448 35 D N 0.204 120.512 120.400 -0.153 0.000 2.104 35 D HA -0.174 4.469 4.640 0.005 0.000 0.194 35 D C 1.837 178.076 176.300 -0.101 0.000 0.994 35 D CA 1.566 55.509 54.000 -0.094 0.000 0.830 35 D CB -0.505 40.261 40.800 -0.056 0.000 0.959 35 D HN 0.330 nan 8.370 nan 0.000 0.452 36 A N 0.354 123.106 122.820 -0.114 0.000 1.978 36 A HA -0.155 4.168 4.320 0.005 0.000 0.220 36 A C 2.348 179.863 177.584 -0.115 0.000 1.170 36 A CA 1.006 52.986 52.037 -0.096 0.000 0.636 36 A CB -0.662 18.284 19.000 -0.091 0.000 0.810 36 A HN 0.244 nan 8.150 nan 0.000 0.448 37 I N -0.706 119.762 120.570 -0.170 0.000 2.333 37 I HA -0.176 3.997 4.170 0.005 0.000 0.246 37 I C 2.232 178.289 176.117 -0.099 0.000 1.106 37 I CA 0.782 61.989 61.300 -0.155 0.000 1.411 37 I CB -0.266 37.585 38.000 -0.249 0.000 1.082 37 I HN 0.256 nan 8.210 nan 0.000 0.420 38 L N 0.475 121.639 121.223 -0.098 0.000 2.141 38 L HA -0.180 4.163 4.340 0.005 0.000 0.209 38 L C 2.607 179.449 176.870 -0.047 0.000 1.094 38 L CA 1.130 55.939 54.840 -0.052 0.000 0.763 38 L CB -0.576 41.460 42.059 -0.038 0.000 0.908 38 L HN 0.198 nan 8.230 nan 0.000 0.437 39 K N 0.323 120.688 120.400 -0.058 0.000 2.026 39 K HA -0.220 4.103 4.320 0.005 0.000 0.208 39 K C 2.178 178.735 176.600 -0.070 0.000 1.048 39 K CA 1.310 57.566 56.287 -0.051 0.000 0.929 39 K CB -0.123 32.350 32.500 -0.046 0.000 0.713 39 K HN 0.033 nan 8.250 nan 0.000 0.439 40 K N 1.073 121.406 120.400 -0.111 0.000 2.057 40 K HA -0.086 4.237 4.320 0.005 0.000 0.207 40 K C 2.004 178.493 176.600 -0.184 0.000 1.049 40 K CA 0.828 56.981 56.287 -0.223 0.000 0.931 40 K CB -0.335 31.914 32.500 -0.418 0.000 0.714 40 K HN -0.104 nan 8.250 nan 0.000 0.440 41 V N 0.648 120.512 119.914 -0.083 0.000 2.287 41 V HA -0.284 3.839 4.120 0.005 0.000 0.248 41 V C 2.253 178.346 176.094 -0.002 0.000 1.053 41 V CA 2.098 64.397 62.300 -0.001 0.000 1.027 41 V CB -0.855 30.985 31.823 0.029 0.000 0.646 41 V HN 0.447 nan 8.190 nan 0.000 0.447 42 A N -0.547 122.264 122.820 -0.015 0.000 1.902 42 A HA -0.272 4.051 4.320 0.005 0.000 0.217 42 A C 2.292 179.869 177.584 -0.011 0.000 1.181 42 A CA 1.983 54.016 52.037 -0.006 0.000 0.623 42 A CB -0.526 18.468 19.000 -0.009 0.000 0.818 42 A HN 0.647 nan 8.150 nan 0.000 0.443 43 E N -0.280 119.902 120.200 -0.030 0.000 2.038 43 E HA -0.243 4.110 4.350 0.005 0.000 0.195 43 E C 1.753 178.340 176.600 -0.021 0.000 1.000 43 E CA 1.461 57.843 56.400 -0.029 0.000 0.803 43 E CB -0.132 29.538 29.700 -0.050 0.000 0.750 43 E HN 0.524 nan 8.360 nan 0.000 0.448 44 E N 0.224 120.408 120.200 -0.028 0.000 2.153 44 E HA -0.160 4.193 4.350 0.005 0.000 0.194 44 E C 1.855 178.462 176.600 0.011 0.000 0.988 44 E CA 0.977 57.375 56.400 -0.003 0.000 0.811 44 E CB -0.319 29.405 29.700 0.039 0.000 0.746 44 E HN 0.402 nan 8.360 nan 0.000 0.466 45 A N 1.389 124.222 122.820 0.022 0.000 1.898 45 A HA 0.000 4.323 4.320 0.005 0.000 0.216 45 A C 2.407 180.000 177.584 0.016 0.000 1.181 45 A CA 1.805 53.861 52.037 0.031 0.000 0.620 45 A CB -0.469 18.552 19.000 0.036 0.000 0.819 45 A HN 0.265 nan 8.150 nan 0.000 0.442 46 A N -0.477 122.349 122.820 0.009 0.000 1.930 46 A HA -0.111 4.212 4.320 0.005 0.000 0.217 46 A C 1.940 179.529 177.584 0.008 0.000 1.175 46 A CA 1.802 53.845 52.037 0.009 0.000 0.627 46 A CB -0.435 18.570 19.000 0.008 0.000 0.815 46 A HN 0.576 nan 8.150 nan 0.000 0.443 47 E N -0.797 119.402 120.200 -0.001 0.000 2.150 47 E HA -0.104 4.249 4.350 0.005 0.000 0.193 47 E C 1.923 178.495 176.600 -0.046 0.000 0.985 47 E CA 1.493 57.888 56.400 -0.008 0.000 0.814 47 E CB -0.136 29.548 29.700 -0.027 0.000 0.752 47 E HN 0.546 nan 8.360 nan 0.000 0.466 48 T N 0.699 115.226 114.554 -0.046 0.000 2.746 48 T HA -0.095 4.258 4.350 0.005 0.000 0.267 48 T C 0.690 175.381 174.700 -0.015 0.000 1.039 48 T CA 0.346 62.418 62.100 -0.048 0.000 1.142 48 T CB -0.089 68.771 68.868 -0.014 0.000 0.866 48 T HN -0.015 nan 8.240 nan 0.000 0.444 52 S N 0.164 115.876 115.700 0.019 0.000 2.368 52 S HA -0.194 4.279 4.470 0.005 0.000 0.225 52 S C 1.997 176.608 174.600 0.019 0.000 1.030 52 S CA 2.309 60.518 58.200 0.014 0.000 0.999 52 S CB -0.242 62.964 63.200 0.010 0.000 0.844 52 S HN 0.371 nan 8.310 nan 0.000 0.459 53 K N 1.265 121.678 120.400 0.022 0.000 2.057 53 K HA 0.013 4.336 4.320 0.005 0.000 0.207 53 K C 1.318 177.930 176.600 0.020 0.000 1.049 53 K CA 1.592 57.891 56.287 0.019 0.000 0.931 53 K CB -0.361 32.151 32.500 0.019 0.000 0.714 53 K HN 0.346 nan 8.250 nan 0.000 0.440 54 D N -0.030 120.387 120.400 0.027 0.000 2.349 54 D HA -0.018 4.625 4.640 0.005 0.000 0.224 54 D C 0.036 176.349 176.300 0.021 0.000 1.029 54 D CA 0.278 54.292 54.000 0.024 0.000 0.879 54 D CB 0.227 41.045 40.800 0.030 0.000 0.906 54 D HN -0.002 nan 8.370 nan 0.000 0.528 55 K N 0.264 120.676 120.400 0.021 0.000 3.193 55 K HA -0.194 4.129 4.320 0.005 0.000 0.294 55 K C -0.265 176.348 176.600 0.021 0.000 1.185 55 K CA 0.683 56.980 56.287 0.017 0.000 0.866 55 K CB -1.194 31.312 32.500 0.010 0.000 1.227 55 K HN 0.059 nan 8.250 nan 0.000 0.467 56 D N 0.797 121.218 120.400 0.036 0.000 2.600 56 D HA 0.058 4.701 4.640 0.005 0.000 0.226 56 D C 0.672 177.003 176.300 0.051 0.000 1.119 56 D CA 0.158 54.187 54.000 0.047 0.000 1.051 56 D CB 0.241 41.086 40.800 0.076 0.000 1.106 56 D HN 0.235 nan 8.370 nan 0.000 0.491 57 K N 1.000 121.414 120.400 0.024 0.000 2.160 57 K HA -0.188 4.135 4.320 0.005 0.000 0.206 57 K C 1.602 178.207 176.600 0.008 0.000 1.047 57 K CA 0.841 57.133 56.287 0.009 0.000 0.930 57 K CB 0.237 32.737 32.500 -0.001 0.000 0.720 57 K HN 0.296 nan 8.250 nan 0.000 0.450 58 L N -0.126 121.111 121.223 0.025 0.000 2.131 58 L HA -0.114 4.229 4.340 0.005 0.000 0.206 58 L C 2.359 179.265 176.870 0.059 0.000 1.087 58 L CA 1.507 56.361 54.840 0.024 0.000 0.767 58 L CB -0.468 41.603 42.059 0.020 0.000 0.917 58 L HN 0.298 nan 8.230 nan 0.000 0.441 59 H N -1.217 117.834 119.070 -0.032 0.000 2.428 59 H HA -0.129 4.430 4.556 0.005 0.000 0.296 59 H C 2.171 177.479 175.328 -0.034 0.000 1.062 59 H CA 1.100 57.129 56.048 -0.031 0.000 1.350 59 H CB 0.434 30.182 29.762 -0.024 0.000 1.403 59 H HN 0.205 nan 8.280 nan 0.000 0.533 60 L N 0.855 122.051 121.223 -0.045 0.000 1.989 60 L HA -0.171 4.172 4.340 0.005 0.000 0.211 60 L C 2.401 179.189 176.870 -0.137 0.000 1.071 60 L CA 1.393 56.170 54.840 -0.106 0.000 0.749 60 L CB -0.921 41.109 42.059 -0.048 0.000 0.890 60 L HN 0.084 nan 8.230 nan 0.000 0.431 61 V N 0.232 120.081 119.914 -0.109 0.000 2.407 61 V HA -0.266 3.857 4.120 0.005 0.000 0.248 61 V C 2.761 178.761 176.094 -0.157 0.000 1.055 61 V CA 1.984 64.199 62.300 -0.142 0.000 1.049 61 V CB -0.812 30.945 31.823 -0.110 0.000 0.662 61 V HN 0.466 nan 8.190 nan 0.000 0.455 62 R N -0.221 120.206 120.500 -0.122 0.000 2.081 62 R HA -0.129 4.214 4.340 0.005 0.000 0.235 62 R C 2.294 178.512 176.300 -0.137 0.000 1.131 62 R CA 1.290 57.326 56.100 -0.107 0.000 0.960 62 R CB -0.315 29.961 30.300 -0.040 0.000 0.856 62 R HN 0.524 nan 8.270 nan 0.000 0.436 63 E N 0.537 120.609 120.200 -0.213 0.000 2.046 63 E HA -0.083 4.270 4.350 0.005 0.000 0.190 63 E C 2.252 178.789 176.600 -0.105 0.000 0.982 63 E CA 0.744 57.034 56.400 -0.183 0.000 0.800 63 E CB -0.405 29.120 29.700 -0.293 0.000 0.756 63 E HN 0.054 nan 8.360 nan 0.000 0.449 64 V N 1.910 121.733 119.914 -0.152 0.000 2.380 64 V HA -0.287 3.836 4.120 0.005 0.000 0.251 64 V C 2.387 178.301 176.094 -0.300 0.000 1.063 64 V CA 1.905 64.093 62.300 -0.188 0.000 1.055 64 V CB -0.834 30.823 31.823 -0.277 0.000 0.657 64 V HN 0.254 nan 8.190 nan 0.000 0.455 65 A N -0.479 122.181 122.820 -0.267 0.000 1.897 65 A HA -0.234 4.089 4.320 0.005 0.000 0.215 65 A C 2.091 179.713 177.584 0.064 0.000 1.181 65 A CA 1.818 53.740 52.037 -0.193 0.000 0.620 65 A CB -0.607 18.294 19.000 -0.165 0.000 0.821 65 A HN 0.513 nan 8.150 nan 0.000 0.443 66 D N -0.609 119.839 120.400 0.080 0.000 2.178 66 D HA -0.117 4.526 4.640 0.005 0.000 0.201 66 D C 1.778 178.334 176.300 0.427 0.000 0.980 66 D CA 1.012 55.162 54.000 0.250 0.000 0.842 66 D CB -0.159 40.745 40.800 0.174 0.000 0.948 66 D HN 0.284 nan 8.370 nan 0.000 0.472 67 L N -0.486 120.908 121.223 0.285 0.000 1.988 67 L HA -0.091 4.252 4.340 0.005 0.000 0.207 67 L C 1.879 179.007 176.870 0.431 0.000 1.071 67 L CA 1.592 56.623 54.840 0.319 0.000 0.744 67 L CB -0.963 41.250 42.059 0.258 0.000 0.893 67 L HN 0.083 nan 8.230 nan 0.000 0.433 68 W N -0.580 120.797 121.300 0.128 0.000 2.318 68 W HA -0.266 4.397 4.660 0.004 0.000 0.313 68 W C 2.651 179.238 176.519 0.114 0.000 1.221 68 W CA 1.613 59.020 57.345 0.103 0.000 1.266 68 W CB -1.526 27.990 29.460 0.093 0.000 1.150 68 W HN 0.286 nan 8.180 nan 0.000 0.496 69 F N 0.558 120.667 119.950 0.264 0.000 2.065 69 F HA -0.288 4.242 4.527 0.005 0.000 0.298 69 F C 2.428 178.213 175.800 -0.025 0.000 1.112 69 F CA 2.545 60.588 58.000 0.072 0.000 1.212 69 F CB -1.001 37.975 39.000 -0.040 0.000 0.975 69 F HN -0.083 nan 8.300 nan 0.000 0.476 70 H N -1.022 118.080 119.070 0.053 0.000 2.491 70 H HA -0.000 4.558 4.556 0.004 0.000 0.290 70 H C 1.367 176.632 175.328 -0.104 0.000 1.050 70 H CA 1.110 57.100 56.048 -0.097 0.000 1.309 70 H CB -0.622 29.176 29.762 0.060 0.000 1.392 70 H HN 0.150 nan 8.280 nan 0.000 0.554 74 L N 1.001 122.222 121.223 -0.003 0.000 1.994 74 L HA -0.028 4.315 4.340 0.005 0.000 0.208 74 L C 2.161 179.147 176.870 0.193 0.000 1.071 74 L CA 2.448 57.338 54.840 0.083 0.000 0.745 74 L CB -0.530 41.578 42.059 0.083 0.000 0.892 74 L HN 0.374 nan 8.230 nan 0.000 0.431 75 L N -1.043 120.268 121.223 0.147 0.000 2.013 75 L HA -0.285 4.058 4.340 0.005 0.000 0.212 75 L C 2.389 179.348 176.870 0.148 0.000 1.073 75 L CA 2.017 56.949 54.840 0.153 0.000 0.753 75 L CB -1.188 40.912 42.059 0.069 0.000 0.890 75 L HN 0.316 nan 8.230 nan 0.000 0.432 76 T N -1.518 113.119 114.554 0.138 0.000 2.788 76 T HA -0.263 4.090 4.350 0.005 0.000 0.268 76 T C 1.665 176.399 174.700 0.058 0.000 1.044 76 T CA 1.399 63.565 62.100 0.111 0.000 1.139 76 T CB -0.358 68.634 68.868 0.207 0.000 0.867 76 T HN 0.363 nan 8.240 nan 0.000 0.454 77 Y N 1.231 121.554 120.300 0.037 0.000 2.352 77 Y HA -0.130 4.419 4.550 -0.002 0.000 0.292 77 Y C 1.883 177.646 175.900 -0.227 0.000 1.136 77 Y CA 1.254 59.285 58.100 -0.115 0.000 1.227 77 Y CB -0.096 38.335 38.460 -0.048 0.000 0.991 77 Y HN 0.329 nan 8.280 nan 0.000 0.545 78 H N -0.285 118.824 119.070 0.066 0.000 2.537 78 H HA 0.263 4.822 4.556 0.005 0.000 0.295 78 H C 1.611 176.900 175.328 -0.064 0.000 1.054 78 H CA 0.330 56.364 56.048 -0.023 0.000 1.156 78 H CB -0.263 29.538 29.762 0.065 0.000 1.468 78 H HN 0.473 nan 8.280 nan 0.000 0.551 79 G N 1.282 110.073 108.800 -0.014 0.000 2.225 79 G HA2 -0.278 3.685 3.960 0.005 0.000 0.267 79 G HA3 -0.278 3.685 3.960 0.005 0.000 0.267 79 G C 0.158 175.060 174.900 0.004 0.000 1.024 79 G CA 0.609 45.690 45.100 -0.033 0.000 0.784 79 G HN 0.326 nan 8.290 nan 0.000 0.507 80 L N -1.628 119.618 121.223 0.038 0.000 2.293 80 L HA 0.970 5.313 4.340 0.005 0.000 0.264 80 L C 0.774 177.659 176.870 0.026 0.000 1.029 80 L CA -1.484 53.375 54.840 0.031 0.000 0.897 80 L CB 1.597 43.685 42.059 0.047 0.000 1.497 80 L HN 0.437 nan 8.230 nan 0.000 0.495 81 R N -1.818 118.693 120.500 0.017 0.000 2.690 81 R HA 0.369 4.712 4.340 0.005 0.000 0.269 81 R C -2.790 173.511 176.300 0.002 0.000 1.037 81 R CA -1.532 54.577 56.100 0.014 0.000 0.877 81 R CB 0.688 30.996 30.300 0.013 0.000 1.255 81 R HN 0.079 nan 8.270 nan 0.000 0.467 82 P HA -0.309 nan 4.420 nan 0.000 0.225 82 P C 0.465 177.753 177.300 -0.019 0.000 1.154 82 P CA 1.986 65.077 63.100 -0.015 0.000 0.933 82 P CB 0.139 31.844 31.700 0.008 0.000 0.790 83 E N -0.888 119.311 120.200 -0.002 0.000 2.147 83 E HA -0.216 4.137 4.350 0.005 0.000 0.199 83 E C 1.762 178.360 176.600 -0.003 0.000 1.005 83 E CA 1.524 57.925 56.400 0.002 0.000 0.810 83 E CB -0.858 28.849 29.700 0.010 0.000 0.736 83 E HN 0.386 nan 8.360 nan 0.000 0.460 84 D N -0.203 120.192 120.400 -0.008 0.000 2.104 84 D HA -0.140 4.503 4.640 0.005 0.000 0.194 84 D C 2.031 178.317 176.300 -0.023 0.000 0.994 84 D CA 1.258 55.251 54.000 -0.012 0.000 0.830 84 D CB -0.282 40.511 40.800 -0.012 0.000 0.959 84 D HN 0.092 nan 8.370 nan 0.000 0.452 85 V N 1.286 121.176 119.914 -0.041 0.000 2.358 85 V HA -0.143 3.980 4.120 0.005 0.000 0.246 85 V C 1.670 177.725 176.094 -0.065 0.000 1.047 85 V CA 0.750 63.008 62.300 -0.070 0.000 1.035 85 V CB -0.425 31.327 31.823 -0.119 0.000 0.658 85 V HN -0.038 nan 8.190 nan 0.000 0.452 89 L N 0.857 122.088 121.223 0.013 0.000 2.056 89 L HA -0.030 4.313 4.340 0.005 0.000 0.207 89 L C 2.479 179.401 176.870 0.087 0.000 1.078 89 L CA 1.843 56.696 54.840 0.022 0.000 0.749 89 L CB -0.396 41.659 42.059 -0.006 0.000 0.901 89 L HN 0.372 nan 8.230 nan 0.000 0.433 90 H N -0.164 118.895 119.070 -0.018 0.000 2.357 90 H HA -0.181 4.378 4.556 0.005 0.000 0.301 90 H C 2.490 177.812 175.328 -0.009 0.000 1.082 90 H CA 1.198 57.241 56.048 -0.009 0.000 1.342 90 H CB 0.283 30.041 29.762 -0.008 0.000 1.389 90 H HN 0.126 nan 8.280 nan 0.000 0.511 91 R N 0.474 120.951 120.500 -0.038 0.000 2.127 91 R HA -0.138 4.205 4.340 0.005 0.000 0.238 91 R C 2.152 178.422 176.300 -0.050 0.000 1.134 91 R CA 1.350 57.382 56.100 -0.113 0.000 0.975 91 R CB 0.095 30.349 30.300 -0.077 0.000 0.865 91 R HN 0.404 nan 8.270 nan 0.000 0.447 92 R N 0.236 120.733 120.500 -0.004 0.000 2.062 92 R HA -0.006 4.337 4.340 0.005 0.000 0.213 92 R C 0.230 176.544 176.300 0.023 0.000 1.214 92 R CA 0.666 56.769 56.100 0.005 0.000 0.951 92 R CB -0.363 29.942 30.300 0.009 0.000 0.804 92 R HN 0.015 nan 8.270 nan 0.000 0.473 93 E N 0.617 120.842 120.200 0.043 0.000 2.220 93 E HA 0.281 4.634 4.350 0.005 0.000 0.272 93 E C 0.024 176.678 176.600 0.090 0.000 1.099 93 E CA 0.899 57.331 56.400 0.053 0.000 0.907 93 E CB 0.746 30.474 29.700 0.047 0.000 1.022 93 E HN 0.568 nan 8.360 nan 0.000 0.428 94 G N 0.000 108.844 108.800 0.073 0.000 5.446 94 G HA2 0.000 3.963 3.960 0.005 0.000 0.244 94 G HA3 0.000 3.963 3.960 0.005 0.000 0.244 94 G CA 0.000 45.159 45.100 0.099 0.000 0.502 94 G HN 0.000 nan 8.290 nan 0.000 0.925