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 2yxy_1_A DATA FIRST_RESID 5 DATA SEQUENCE EQKRYSEMTK EELQQEIAML TEKARKAEQM GMVNEYAVYE RKIAMAKAYM DATA SEQUENCE LNPADFHPGE IYEIEGAPGE YFKVRYLKGV FAWGWRLKGN GEEEALPISL DATA SEQUENCE LRKP 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 5 E HA 0.000 nan 4.350 nan 0.000 0.291 5 E C 0.000 176.598 176.600 -0.003 0.000 1.382 5 E CA 0.000 56.399 56.400 -0.002 0.000 0.976 5 E CB 0.000 29.697 29.700 -0.005 0.000 0.812 6 Q N 2.622 122.421 119.800 -0.002 0.000 2.955 6 Q HA -0.127 4.214 4.340 0.002 0.000 0.361 6 Q C -0.609 175.383 176.000 -0.013 0.000 1.060 6 Q CA 1.163 56.965 55.803 -0.002 0.000 1.177 6 Q CB 0.251 28.986 28.738 -0.005 0.000 0.991 6 Q HN 0.194 nan 8.270 nan 0.000 0.414 7 K N 3.293 123.692 120.400 -0.002 0.000 2.185 7 K HA 0.245 4.566 4.320 0.002 0.000 0.271 7 K C -0.002 176.582 176.600 -0.027 0.000 1.013 7 K CA -0.465 55.814 56.287 -0.013 0.000 0.943 7 K CB 0.872 33.371 32.500 -0.002 0.000 0.998 7 K HN 0.363 nan 8.250 nan 0.000 0.468 8 R N 1.213 121.670 120.500 -0.071 0.000 2.641 8 R HA 0.009 4.350 4.340 0.002 0.000 0.269 8 R C 0.779 177.021 176.300 -0.097 0.000 1.074 8 R CA -0.077 55.935 56.100 -0.146 0.000 1.133 8 R CB 0.184 30.401 30.300 -0.137 0.000 1.029 8 R HN 0.562 nan 8.270 nan 0.000 0.488 9 Y N 0.290 120.443 120.300 -0.244 0.000 2.256 9 Y HA -0.233 4.318 4.550 0.002 0.000 0.288 9 Y C 2.398 177.827 175.900 -0.786 0.000 1.155 9 Y CA 1.498 59.355 58.100 -0.404 0.000 1.203 9 Y CB -0.810 37.464 38.460 -0.311 0.000 0.980 9 Y HN 0.619 nan 8.280 nan 0.000 0.530 10 S N -0.448 114.820 115.700 -0.720 0.000 2.547 10 S HA -0.112 4.359 4.470 0.002 0.000 0.235 10 S C 1.179 175.622 174.600 -0.262 0.000 0.980 10 S CA 1.084 58.865 58.200 -0.699 0.000 0.941 10 S CB -0.363 62.666 63.200 -0.285 0.000 0.763 10 S HN 0.615 nan 8.310 nan 0.000 0.532 11 E N 0.082 120.174 120.200 -0.180 0.000 2.526 11 E HA 0.304 4.655 4.350 0.002 0.000 0.208 11 E C 0.028 176.591 176.600 -0.061 0.000 0.997 11 E CA -0.177 56.172 56.400 -0.084 0.000 0.961 11 E CB 0.261 29.927 29.700 -0.057 0.000 1.030 11 E HN 0.575 nan 8.360 nan 0.000 0.483 12 M N 1.461 121.015 119.600 -0.076 0.000 2.247 12 M HA 0.159 4.640 4.480 0.002 0.000 0.326 12 M C 0.754 177.034 176.300 -0.035 0.000 1.134 12 M CA -0.247 55.027 55.300 -0.043 0.000 1.136 12 M CB 0.860 33.438 32.600 -0.037 0.000 1.454 12 M HN -0.059 nan 8.290 nan 0.000 0.467 13 T N -1.957 112.583 114.554 -0.023 0.000 2.788 13 T HA 0.231 4.582 4.350 0.002 0.000 0.280 13 T C 0.907 175.595 174.700 -0.020 0.000 0.984 13 T CA -0.743 61.348 62.100 -0.015 0.000 0.972 13 T CB 1.239 70.099 68.868 -0.013 0.000 1.039 13 T HN 0.752 nan 8.240 nan 0.000 0.530 14 K N -0.195 120.197 120.400 -0.014 0.000 2.057 14 K HA -0.135 4.186 4.320 0.002 0.000 0.207 14 K C 2.267 178.849 176.600 -0.029 0.000 1.049 14 K CA 1.095 57.370 56.287 -0.019 0.000 0.931 14 K CB -0.136 32.357 32.500 -0.012 0.000 0.714 14 K HN 0.632 nan 8.250 nan 0.000 0.440 15 E N 1.049 121.234 120.200 -0.024 0.000 2.118 15 E HA -0.210 4.141 4.350 0.002 0.000 0.195 15 E C 1.715 178.295 176.600 -0.034 0.000 0.992 15 E CA 1.444 57.828 56.400 -0.027 0.000 0.804 15 E CB 0.109 29.797 29.700 -0.020 0.000 0.741 15 E HN 0.404 nan 8.360 nan 0.000 0.458 16 E N 0.038 120.218 120.200 -0.034 0.000 2.107 16 E HA -0.103 4.248 4.350 0.002 0.000 0.191 16 E C 2.364 178.925 176.600 -0.065 0.000 0.982 16 E CA 0.510 56.888 56.400 -0.037 0.000 0.809 16 E CB -0.018 29.667 29.700 -0.025 0.000 0.756 16 E HN 0.198 nan 8.360 nan 0.000 0.459 17 L N 0.984 122.159 121.223 -0.081 0.000 2.046 17 L HA -0.227 4.114 4.340 0.002 0.000 0.208 17 L C 2.628 179.418 176.870 -0.134 0.000 1.077 17 L CA 0.969 55.725 54.840 -0.140 0.000 0.747 17 L CB -0.315 41.676 42.059 -0.114 0.000 0.896 17 L HN 0.141 nan 8.230 nan 0.000 0.432 18 Q N -0.116 119.631 119.800 -0.088 0.000 2.084 18 Q HA -0.241 4.100 4.340 0.002 0.000 0.202 18 Q C 2.193 178.148 176.000 -0.074 0.000 0.978 18 Q CA 1.608 57.365 55.803 -0.077 0.000 0.844 18 Q CB -0.244 28.462 28.738 -0.053 0.000 0.898 18 Q HN 0.637 nan 8.270 nan 0.000 0.426 19 Q N 0.232 119.994 119.800 -0.064 0.000 2.079 19 Q HA -0.195 4.146 4.340 0.002 0.000 0.200 19 Q C 1.997 177.958 176.000 -0.064 0.000 0.974 19 Q CA 1.342 57.113 55.803 -0.054 0.000 0.840 19 Q CB -0.074 28.641 28.738 -0.039 0.000 0.898 19 Q HN 0.283 nan 8.270 nan 0.000 0.430 20 E N 1.300 121.450 120.200 -0.084 0.000 2.051 20 E HA -0.172 4.179 4.350 0.002 0.000 0.192 20 E C 1.694 178.226 176.600 -0.114 0.000 0.991 20 E CA 1.144 57.488 56.400 -0.092 0.000 0.799 20 E CB -0.210 29.398 29.700 -0.154 0.000 0.748 20 E HN 0.335 nan 8.360 nan 0.000 0.449 21 I N 0.516 121.001 120.570 -0.142 0.000 2.286 21 I HA -0.274 3.897 4.170 0.002 0.000 0.248 21 I C 2.385 178.445 176.117 -0.094 0.000 1.115 21 I CA 1.098 62.322 61.300 -0.127 0.000 1.392 21 I CB -0.375 37.550 38.000 -0.126 0.000 1.065 21 I HN 0.244 nan 8.210 nan 0.000 0.418 22 A N 0.528 123.300 122.820 -0.080 0.000 1.902 22 A HA -0.240 4.081 4.320 0.002 0.000 0.217 22 A C 2.396 179.934 177.584 -0.076 0.000 1.181 22 A CA 1.663 53.660 52.037 -0.068 0.000 0.623 22 A CB -0.581 18.386 19.000 -0.055 0.000 0.818 22 A HN 0.418 nan 8.150 nan 0.000 0.443 23 M N -0.156 119.398 119.600 -0.076 0.000 2.099 23 M HA -0.060 4.421 4.480 0.002 0.000 0.262 23 M C 1.942 178.161 176.300 -0.134 0.000 1.067 23 M CA 1.731 56.980 55.300 -0.085 0.000 1.124 23 M CB -0.794 31.771 32.600 -0.057 0.000 1.353 23 M HN 0.410 nan 8.290 nan 0.000 0.410 24 L N -0.341 120.809 121.223 -0.123 0.000 2.083 24 L HA -0.190 4.151 4.340 0.002 0.000 0.209 24 L C 2.323 179.064 176.870 -0.215 0.000 1.083 24 L CA 1.576 56.315 54.840 -0.169 0.000 0.752 24 L CB -1.118 40.910 42.059 -0.052 0.000 0.899 24 L HN 0.293 nan 8.230 nan 0.000 0.433 25 T N -1.008 113.464 114.554 -0.137 0.000 2.746 25 T HA -0.225 4.127 4.350 0.002 0.000 0.267 25 T C 1.783 176.417 174.700 -0.109 0.000 1.039 25 T CA 1.640 63.677 62.100 -0.105 0.000 1.142 25 T CB -0.102 68.724 68.868 -0.071 0.000 0.866 25 T HN 0.260 nan 8.240 nan 0.000 0.444 26 E N 1.269 121.395 120.200 -0.123 0.000 2.106 26 E HA -0.057 4.294 4.350 0.002 0.000 0.192 26 E C 2.081 178.586 176.600 -0.158 0.000 0.984 26 E CA 1.326 57.661 56.400 -0.108 0.000 0.806 26 E CB -0.070 29.576 29.700 -0.090 0.000 0.750 26 E HN 0.377 nan 8.360 nan 0.000 0.458 27 K N -0.132 120.085 120.400 -0.305 0.000 2.057 27 K HA -0.003 4.319 4.320 0.002 0.000 0.206 27 K C 2.174 178.537 176.600 -0.394 0.000 1.050 27 K CA 0.999 56.999 56.287 -0.479 0.000 0.935 27 K CB -0.189 31.693 32.500 -1.030 0.000 0.715 27 K HN 0.183 nan 8.250 nan 0.000 0.439 28 A N 1.743 124.356 122.820 -0.345 0.000 1.908 28 A HA -0.214 4.107 4.320 0.002 0.000 0.218 28 A C 2.120 179.826 177.584 0.204 0.000 1.181 28 A CA 1.524 53.564 52.037 0.005 0.000 0.627 28 A CB -0.490 18.450 19.000 -0.099 0.000 0.818 28 A HN 0.224 nan 8.150 nan 0.000 0.445 29 R N -0.088 120.459 120.500 0.078 0.000 2.073 29 R HA -0.150 4.192 4.340 0.002 0.000 0.234 29 R C 2.075 178.415 176.300 0.068 0.000 1.134 29 R CA 1.905 58.058 56.100 0.087 0.000 0.952 29 R CB -0.227 30.088 30.300 0.025 0.000 0.850 29 R HN 0.549 nan 8.270 nan 0.000 0.433 30 K N -0.267 120.153 120.400 0.034 0.000 2.097 30 K HA -0.041 4.280 4.320 0.002 0.000 0.205 30 K C 2.087 178.733 176.600 0.077 0.000 1.050 30 K CA 1.165 57.473 56.287 0.035 0.000 0.938 30 K CB -0.091 32.415 32.500 0.009 0.000 0.718 30 K HN 0.191 nan 8.250 nan 0.000 0.442 31 A N 1.704 124.611 122.820 0.144 0.000 1.933 31 A HA -0.244 4.077 4.320 0.002 0.000 0.218 31 A C 2.094 179.765 177.584 0.145 0.000 1.175 31 A CA 1.717 53.878 52.037 0.206 0.000 0.628 31 A CB -0.424 18.804 19.000 0.380 0.000 0.814 31 A HN 0.419 nan 8.150 nan 0.000 0.444 32 E N -0.292 119.989 120.200 0.135 0.000 2.072 32 E HA -0.232 4.119 4.350 0.002 0.000 0.191 32 E C 2.103 178.675 176.600 -0.047 0.000 0.985 32 E CA 1.236 57.598 56.400 -0.064 0.000 0.801 32 E CB -0.175 29.437 29.700 -0.146 0.000 0.750 32 E HN 0.764 nan 8.360 nan 0.000 0.452 33 Q N -0.476 119.322 119.800 -0.003 0.000 2.224 33 Q HA -0.097 4.244 4.340 0.002 0.000 0.203 33 Q C 1.926 177.924 176.000 -0.003 0.000 0.970 33 Q CA 1.273 57.072 55.803 -0.008 0.000 0.865 33 Q CB 0.018 28.758 28.738 0.003 0.000 0.922 33 Q HN 0.407 nan 8.270 nan 0.000 0.445 34 M N -1.124 118.484 119.600 0.013 0.000 2.502 34 M HA 0.138 4.619 4.480 0.002 0.000 0.243 34 M C 0.765 177.071 176.300 0.010 0.000 1.130 34 M CA 0.535 55.845 55.300 0.017 0.000 1.055 34 M CB 0.704 33.325 32.600 0.034 0.000 1.457 34 M HN 0.346 nan 8.290 nan 0.000 0.488 35 G N 1.626 110.424 108.800 -0.004 0.000 2.176 35 G HA2 -0.229 3.732 3.960 0.002 0.000 0.252 35 G HA3 -0.229 3.732 3.960 0.002 0.000 0.252 35 G C 0.092 174.997 174.900 0.008 0.000 1.024 35 G CA -0.165 44.926 45.100 -0.015 0.000 0.755 35 G HN 0.459 nan 8.290 nan 0.000 0.507 36 M N 1.741 121.365 119.600 0.040 0.000 3.176 36 M HA 0.250 4.731 4.480 0.002 0.000 0.284 36 M C 2.022 178.376 176.300 0.089 0.000 1.392 36 M CA 0.117 55.455 55.300 0.062 0.000 1.520 36 M CB 0.414 33.067 32.600 0.087 0.000 1.100 36 M HN 0.429 nan 8.290 nan 0.000 0.555 37 V N 0.493 120.439 119.914 0.053 0.000 2.380 37 V HA -0.297 3.824 4.120 0.002 0.000 0.251 37 V C 1.507 177.665 176.094 0.107 0.000 1.063 37 V CA 2.396 64.737 62.300 0.069 0.000 1.055 37 V CB -0.952 30.886 31.823 0.025 0.000 0.657 37 V HN 0.749 nan 8.190 nan 0.000 0.455 38 N N 0.190 118.925 118.700 0.058 0.000 2.207 38 N HA -0.109 4.632 4.740 0.002 0.000 0.182 38 N C 1.844 177.350 175.510 -0.007 0.000 1.020 38 N CA 1.247 54.312 53.050 0.026 0.000 0.858 38 N CB -0.171 38.317 38.487 0.001 0.000 0.991 38 N HN 0.537 nan 8.380 nan 0.000 0.427 39 E N 0.341 120.540 120.200 -0.003 0.000 2.110 39 E HA -0.187 4.164 4.350 0.002 0.000 0.193 39 E C 1.536 178.093 176.600 -0.072 0.000 0.988 39 E CA 0.780 57.117 56.400 -0.104 0.000 0.804 39 E CB -0.243 29.460 29.700 0.005 0.000 0.745 39 E HN 0.422 nan 8.360 nan 0.000 0.458 40 Y N 0.803 121.121 120.300 0.030 0.000 2.145 40 Y HA -0.235 4.316 4.550 0.002 0.000 0.286 40 Y C 2.166 178.102 175.900 0.058 0.000 1.145 40 Y CA 1.713 59.885 58.100 0.119 0.000 1.148 40 Y CB -0.467 38.043 38.460 0.082 0.000 0.981 40 Y HN 0.041 nan 8.280 nan 0.000 0.507 41 A N -0.789 122.073 122.820 0.071 0.000 1.972 41 A HA -0.122 4.199 4.320 0.002 0.000 0.219 41 A C 2.323 179.839 177.584 -0.114 0.000 1.169 41 A CA 1.743 53.765 52.037 -0.025 0.000 0.635 41 A CB -1.242 17.788 19.000 0.050 0.000 0.810 41 A HN 0.373 nan 8.150 nan 0.000 0.446 42 V N -1.444 118.371 119.914 -0.165 0.000 2.358 42 V HA -0.272 3.849 4.120 0.002 0.000 0.246 42 V C 2.297 178.267 176.094 -0.207 0.000 1.047 42 V CA 1.865 64.035 62.300 -0.217 0.000 1.035 42 V CB -0.943 30.679 31.823 -0.335 0.000 0.658 42 V HN 0.729 nan 8.190 nan 0.000 0.452 43 Y N -0.208 120.022 120.300 -0.116 0.000 2.242 43 Y HA -0.144 4.407 4.550 0.002 0.000 0.291 43 Y C 2.719 178.508 175.900 -0.185 0.000 1.137 43 Y CA 1.010 59.031 58.100 -0.133 0.000 1.181 43 Y CB -0.022 38.349 38.460 -0.149 0.000 0.989 43 Y HN 0.211 nan 8.280 nan 0.000 0.527 44 E N 0.409 120.514 120.200 -0.157 0.000 2.150 44 E HA -0.151 4.200 4.350 0.002 0.000 0.193 44 E C 2.101 178.644 176.600 -0.095 0.000 0.985 44 E CA 0.863 57.149 56.400 -0.190 0.000 0.814 44 E CB -0.204 29.321 29.700 -0.291 0.000 0.752 44 E HN 0.512 nan 8.360 nan 0.000 0.466 45 R N 0.678 121.136 120.500 -0.071 0.000 2.075 45 R HA -0.051 4.291 4.340 0.002 0.000 0.232 45 R C 2.386 178.695 176.300 0.015 0.000 1.126 45 R CA 1.177 57.254 56.100 -0.037 0.000 0.963 45 R CB -0.071 30.209 30.300 -0.032 0.000 0.858 45 R HN 0.064 nan 8.270 nan 0.000 0.435 46 K N 0.398 120.834 120.400 0.060 0.000 2.097 46 K HA -0.104 4.217 4.320 0.002 0.000 0.206 46 K C 2.070 178.735 176.600 0.108 0.000 1.049 46 K CA 1.198 57.593 56.287 0.180 0.000 0.933 46 K CB -0.109 32.531 32.500 0.234 0.000 0.717 46 K HN 0.169 nan 8.250 nan 0.000 0.442 47 I N 0.988 121.565 120.570 0.011 0.000 2.179 47 I HA -0.282 3.889 4.170 0.002 0.000 0.242 47 I C 2.520 178.586 176.117 -0.085 0.000 1.088 47 I CA 1.077 62.338 61.300 -0.065 0.000 1.357 47 I CB -0.384 37.571 38.000 -0.076 0.000 1.051 47 I HN 0.150 nan 8.210 nan 0.000 0.409 48 A N 0.571 123.345 122.820 -0.077 0.000 1.908 48 A HA -0.236 4.086 4.320 0.002 0.000 0.218 48 A C 2.332 179.843 177.584 -0.122 0.000 1.181 48 A CA 1.593 53.562 52.037 -0.113 0.000 0.627 48 A CB -0.447 18.479 19.000 -0.123 0.000 0.818 48 A HN 0.285 nan 8.150 nan 0.000 0.445 49 M N -0.523 119.054 119.600 -0.038 0.000 2.099 49 M HA -0.087 4.394 4.480 0.002 0.000 0.262 49 M C 2.544 178.897 176.300 0.088 0.000 1.067 49 M CA 1.606 56.926 55.300 0.034 0.000 1.124 49 M CB -1.597 31.156 32.600 0.254 0.000 1.353 49 M HN 0.484 nan 8.290 nan 0.000 0.410 50 A N 0.172 122.950 122.820 -0.070 0.000 1.933 50 A HA -0.187 4.134 4.320 0.002 0.000 0.218 50 A C 2.269 179.785 177.584 -0.113 0.000 1.175 50 A CA 1.709 53.580 52.037 -0.278 0.000 0.628 50 A CB -0.569 18.061 19.000 -0.616 0.000 0.814 50 A HN 0.486 nan 8.150 nan 0.000 0.444 51 K N -0.349 119.975 120.400 -0.128 0.000 2.097 51 K HA -0.065 4.256 4.320 0.002 0.000 0.206 51 K C 2.263 178.781 176.600 -0.137 0.000 1.049 51 K CA 1.035 57.251 56.287 -0.118 0.000 0.933 51 K CB -0.331 32.095 32.500 -0.123 0.000 0.717 51 K HN 0.450 nan 8.250 nan 0.000 0.442 52 A N 0.536 123.228 122.820 -0.214 0.000 1.978 52 A HA -0.178 4.143 4.320 0.002 0.000 0.220 52 A C 1.620 178.980 177.584 -0.373 0.000 1.170 52 A CA 1.270 53.090 52.037 -0.362 0.000 0.636 52 A CB -0.730 17.930 19.000 -0.567 0.000 0.810 52 A HN 0.344 nan 8.150 nan 0.000 0.448 53 Y N -0.896 119.321 120.300 -0.139 0.000 2.578 53 Y HA 0.115 4.666 4.550 0.002 0.000 0.297 53 Y C 1.902 177.757 175.900 -0.074 0.000 1.176 53 Y CA 0.666 58.712 58.100 -0.091 0.000 1.315 53 Y CB -0.078 38.348 38.460 -0.057 0.000 1.031 53 Y HN 0.249 nan 8.280 nan 0.000 0.524 54 M N -0.498 119.106 119.600 0.008 0.000 2.346 54 M HA 0.213 4.694 4.480 0.002 0.000 0.280 54 M C -0.372 175.916 176.300 -0.020 0.000 1.075 54 M CA 0.312 55.610 55.300 -0.002 0.000 0.989 54 M CB 0.608 33.195 32.600 -0.021 0.000 1.447 54 M HN 0.010 nan 8.290 nan 0.000 0.511 55 L N -0.372 120.824 121.223 -0.045 0.000 2.298 55 L HA 0.441 4.782 4.340 0.002 0.000 0.268 55 L C -0.100 176.769 176.870 -0.003 0.000 1.010 55 L CA -0.716 54.113 54.840 -0.017 0.000 0.812 55 L CB 1.622 43.672 42.059 -0.015 0.000 1.331 55 L HN 0.089 nan 8.230 nan 0.000 0.450 56 N N 0.178 118.904 118.700 0.043 0.000 2.469 56 N HA 0.259 5.000 4.740 0.002 0.000 0.253 56 N C -2.085 173.483 175.510 0.096 0.000 0.970 56 N CA -1.590 51.480 53.050 0.034 0.000 0.940 56 N CB 1.936 40.424 38.487 0.002 0.000 1.128 56 N HN 0.261 nan 8.380 nan 0.000 0.503 57 P HA -0.127 nan 4.420 nan 0.000 0.219 57 P C 0.756 178.109 177.300 0.088 0.000 1.146 57 P CA 0.798 63.956 63.100 0.096 0.000 0.808 57 P CB 0.256 31.961 31.700 0.008 0.000 0.779 58 A N -0.032 122.789 122.820 0.001 0.000 2.019 58 A HA -0.189 4.133 4.320 0.002 0.000 0.219 58 A C 1.686 179.119 177.584 -0.252 0.000 1.164 58 A CA 1.724 53.714 52.037 -0.079 0.000 0.644 58 A CB -1.242 17.742 19.000 -0.026 0.000 0.805 58 A HN 0.099 nan 8.150 nan 0.000 0.449 59 D N -1.086 119.144 120.400 -0.284 0.000 2.350 59 D HA 0.042 4.683 4.640 0.002 0.000 0.216 59 D C -0.261 175.475 176.300 -0.940 0.000 0.968 59 D CA 0.684 54.361 54.000 -0.538 0.000 0.894 59 D CB -0.181 40.229 40.800 -0.650 0.000 0.909 59 D HN 0.466 nan 8.370 nan 0.000 0.520 60 F N -0.438 119.258 119.950 -0.424 0.000 2.480 60 F HA 0.448 4.976 4.527 0.002 0.000 0.329 60 F C 0.285 175.796 175.800 -0.482 0.000 1.091 60 F CA -0.941 56.847 58.000 -0.354 0.000 0.972 60 F CB 1.360 40.156 39.000 -0.340 0.000 1.150 60 F HN -0.216 nan 8.300 nan 0.000 0.467 61 H N 0.578 119.861 119.070 0.354 0.000 2.768 61 H HA 0.442 4.999 4.556 0.002 0.000 0.371 61 H C -2.704 172.772 175.328 0.247 0.000 1.151 61 H CA -2.393 53.802 56.048 0.244 0.000 1.165 61 H CB 1.439 31.301 29.762 0.165 0.000 1.722 61 H HN 0.280 nan 8.280 nan 0.000 0.543 62 P HA 0.091 nan 4.420 nan 0.000 0.269 62 P C 1.010 178.410 177.300 0.167 0.000 1.209 62 P CA 1.177 64.398 63.100 0.202 0.000 0.776 62 P CB 0.709 32.516 31.700 0.178 0.000 0.876 63 G N 0.516 109.382 108.800 0.109 0.000 2.304 63 G HA2 -0.250 3.711 3.960 0.002 0.000 0.252 63 G HA3 -0.250 3.711 3.960 0.002 0.000 0.252 63 G C 0.329 175.262 174.900 0.054 0.000 1.014 63 G CA 0.058 45.205 45.100 0.078 0.000 0.619 63 G HN 0.536 nan 8.290 nan 0.000 0.525 64 E N 0.273 120.528 120.200 0.092 0.000 2.374 64 E HA 0.676 5.027 4.350 0.002 0.000 0.260 64 E C 0.563 177.096 176.600 -0.112 0.000 1.101 64 E CA -0.157 56.215 56.400 -0.046 0.000 0.907 64 E CB 0.640 30.322 29.700 -0.029 0.000 1.014 64 E HN 0.438 nan 8.360 nan 0.000 0.427 65 I N 2.656 123.043 120.570 -0.305 0.000 2.465 65 I HA 0.355 4.527 4.170 0.002 0.000 0.291 65 I C -1.013 174.974 176.117 -0.217 0.000 1.014 65 I CA -0.806 60.434 61.300 -0.099 0.000 1.093 65 I CB 0.968 38.964 38.000 -0.007 0.000 1.267 65 I HN 0.388 nan 8.210 nan 0.000 0.431 66 Y N 2.661 123.161 120.300 0.334 0.000 2.545 66 Y HA 0.405 4.956 4.550 0.002 0.000 0.348 66 Y C 0.104 176.098 175.900 0.158 0.000 1.002 66 Y CA -1.092 57.189 58.100 0.301 0.000 1.039 66 Y CB 1.220 39.828 38.460 0.247 0.000 1.271 66 Y HN 0.438 nan 8.280 nan 0.000 0.467 67 E N 1.938 122.174 120.200 0.060 0.000 2.398 67 E HA 0.216 4.567 4.350 0.002 0.000 0.263 67 E C -0.832 175.677 176.600 -0.151 0.000 1.046 67 E CA -0.034 56.082 56.400 -0.472 0.000 0.908 67 E CB 0.909 30.405 29.700 -0.340 0.000 0.963 67 E HN 0.439 nan 8.360 nan 0.000 0.431 68 I N 2.874 123.325 120.570 -0.198 0.000 2.312 68 I HA 0.042 4.213 4.170 0.002 0.000 0.291 68 I C 0.459 176.507 176.117 -0.115 0.000 1.031 68 I CA -0.435 60.792 61.300 -0.121 0.000 1.293 68 I CB 0.805 38.749 38.000 -0.093 0.000 1.403 68 I HN 0.453 nan 8.210 nan 0.000 0.484 69 E N 4.785 124.921 120.200 -0.105 0.000 2.502 69 E HA 0.112 4.463 4.350 0.002 0.000 0.261 69 E C 1.126 177.681 176.600 -0.074 0.000 0.974 69 E CA 1.418 57.769 56.400 -0.083 0.000 0.936 69 E CB 0.350 29.996 29.700 -0.090 0.000 0.926 69 E HN 0.793 nan 8.360 nan 0.000 0.459 70 G N 2.651 111.421 108.800 -0.050 0.000 2.148 70 G HA2 -0.148 3.813 3.960 0.002 0.000 0.254 70 G HA3 -0.148 3.813 3.960 0.002 0.000 0.254 70 G C 0.160 175.044 174.900 -0.028 0.000 0.981 70 G CA 0.271 45.352 45.100 -0.031 0.000 0.670 70 G HN 1.102 nan 8.290 nan 0.000 0.528 71 A N -0.264 122.530 122.820 -0.042 0.000 3.124 71 A HA 0.710 5.031 4.320 0.002 0.000 0.295 71 A C -2.366 175.189 177.584 -0.049 0.000 1.199 71 A CA -0.681 51.336 52.037 -0.034 0.000 0.845 71 A CB 1.226 20.206 19.000 -0.033 0.000 1.381 71 A HN 0.110 nan 8.150 nan 0.000 0.537 72 P HA 0.283 nan 4.420 nan 0.000 0.265 72 P C 1.303 178.598 177.300 -0.008 0.000 1.187 72 P CA 2.233 65.316 63.100 -0.027 0.000 0.766 72 P CB 0.736 32.436 31.700 -0.000 0.000 0.820 73 G N 1.131 109.933 108.800 0.004 0.000 2.189 73 G HA2 -0.253 3.709 3.960 0.002 0.000 0.267 73 G HA3 -0.253 3.709 3.960 0.002 0.000 0.267 73 G C -0.071 174.911 174.900 0.138 0.000 0.975 73 G CA -0.044 45.123 45.100 0.112 0.000 0.644 73 G HN 0.597 nan 8.290 nan 0.000 0.537 74 E N -0.710 119.472 120.200 -0.030 0.000 2.191 74 E HA 0.676 5.027 4.350 0.002 0.000 0.274 74 E C -1.020 175.486 176.600 -0.156 0.000 0.948 74 E CA -0.746 55.676 56.400 0.038 0.000 0.802 74 E CB 1.376 31.095 29.700 0.033 0.000 1.137 74 E HN 0.282 nan 8.360 nan 0.000 0.397 75 Y N 0.519 120.904 120.300 0.142 0.000 2.545 75 Y HA 0.461 5.011 4.550 0.001 0.000 0.348 75 Y C -0.963 175.099 175.900 0.271 0.000 1.002 75 Y CA -0.983 57.227 58.100 0.183 0.000 1.039 75 Y CB 1.721 40.260 38.460 0.130 0.000 1.271 75 Y HN 0.480 nan 8.280 nan 0.000 0.467 76 F N 2.816 122.910 119.950 0.239 0.000 2.529 76 F HA 0.518 5.046 4.527 0.001 0.000 0.320 76 F C -0.719 175.185 175.800 0.172 0.000 1.118 76 F CA -0.984 57.115 58.000 0.165 0.000 0.915 76 F CB 1.073 40.123 39.000 0.083 0.000 1.161 76 F HN 0.160 nan 8.300 nan 0.000 0.445 77 K N 5.972 126.125 120.400 -0.411 0.000 2.263 77 K HA 0.368 4.689 4.320 0.002 0.000 0.272 77 K C -1.309 174.862 176.600 -0.715 0.000 1.033 77 K CA -0.397 55.685 56.287 -0.341 0.000 0.884 77 K CB 1.314 33.725 32.500 -0.148 0.000 1.107 77 K HN 0.510 nan 8.250 nan 0.000 0.460 78 V N 6.084 125.864 119.914 -0.224 0.000 2.455 78 V HA 0.190 4.311 4.120 0.002 0.000 0.273 78 V C 1.809 177.775 176.094 -0.214 0.000 1.045 78 V CA -0.023 62.182 62.300 -0.158 0.000 0.976 78 V CB 1.071 33.021 31.823 0.212 0.000 0.993 78 V HN 0.751 nan 8.190 nan 0.000 0.475 79 R N 4.303 124.602 120.500 -0.335 0.000 2.064 79 R HA 0.111 4.452 4.340 0.002 0.000 0.221 79 R C -0.000 176.398 176.300 0.164 0.000 1.136 79 R CA 0.823 56.831 56.100 -0.154 0.000 0.980 79 R CB 0.387 30.540 30.300 -0.245 0.000 0.876 79 R HN 0.783 nan 8.270 nan 0.000 0.437 80 Y N -1.559 118.771 120.300 0.049 0.000 2.641 80 Y HA 0.471 5.022 4.550 0.002 0.000 0.333 80 Y C -1.751 174.284 175.900 0.225 0.000 1.174 80 Y CA -1.629 56.537 58.100 0.109 0.000 1.057 80 Y CB 0.910 39.399 38.460 0.048 0.000 1.322 80 Y HN -0.282 nan 8.280 nan 0.000 0.457 81 L N 3.386 124.765 121.223 0.260 0.000 2.334 81 L HA 0.631 4.973 4.340 0.002 0.000 0.275 81 L C -0.603 176.463 176.870 0.326 0.000 1.036 81 L CA -0.934 54.025 54.840 0.199 0.000 0.807 81 L CB 1.535 43.674 42.059 0.132 0.000 1.231 81 L HN 0.720 nan 8.230 nan 0.000 0.438 82 K N 1.623 122.216 120.400 0.321 0.000 2.690 82 K HA 0.460 4.781 4.320 0.002 0.000 0.264 82 K C 0.192 176.979 176.600 0.312 0.000 1.040 82 K CA 0.320 56.826 56.287 0.365 0.000 0.946 82 K CB 2.035 34.861 32.500 0.543 0.000 1.268 82 K HN 0.836 nan 8.250 nan 0.000 0.473 83 G N 1.331 110.248 108.800 0.195 0.000 2.536 83 G HA2 -0.342 3.619 3.960 0.002 0.000 0.280 83 G HA3 -0.342 3.619 3.960 0.002 0.000 0.280 83 G C 0.361 175.237 174.900 -0.040 0.000 1.152 83 G CA 0.314 45.492 45.100 0.131 0.000 0.970 83 G HN 0.765 nan 8.290 nan 0.000 0.549 84 V N -2.210 117.554 119.914 -0.250 0.000 3.249 84 V HA 0.732 4.853 4.120 0.002 0.000 0.338 84 V C 0.311 175.959 176.094 -0.745 0.000 1.363 84 V CA 0.007 61.956 62.300 -0.584 0.000 1.205 84 V CB -0.729 30.495 31.823 -0.998 0.000 1.164 84 V HN 0.604 nan 8.190 nan 0.000 0.458 85 F N 1.302 121.097 119.950 -0.258 0.000 2.480 85 F HA 0.860 5.388 4.527 0.002 0.000 0.329 85 F C 0.458 176.058 175.800 -0.333 0.000 1.091 85 F CA -0.581 57.203 58.000 -0.361 0.000 0.972 85 F CB 1.934 40.688 39.000 -0.410 0.000 1.150 85 F HN 0.109 nan 8.300 nan 0.000 0.467 86 A N 2.780 125.457 122.820 -0.237 0.000 2.304 86 A HA 0.628 4.949 4.320 0.002 0.000 0.314 86 A C -1.860 175.623 177.584 -0.167 0.000 1.187 86 A CA -0.526 51.420 52.037 -0.151 0.000 0.810 86 A CB 0.204 19.107 19.000 -0.163 0.000 1.183 86 A HN 0.754 nan 8.150 nan 0.000 0.487 87 W N 2.187 123.305 121.300 -0.305 0.000 2.390 87 W HA 0.612 5.273 4.660 0.002 0.000 0.312 87 W C 0.706 177.037 176.519 -0.314 0.000 1.123 87 W CA 1.003 58.150 57.345 -0.330 0.000 1.202 87 W CB 1.959 30.908 29.460 -0.851 0.000 1.251 87 W HN 1.144 nan 8.180 nan 0.000 0.511 88 G N 1.490 110.234 108.800 -0.093 0.000 2.435 88 G HA2 0.509 4.470 3.960 0.002 0.000 0.228 88 G HA3 0.509 4.470 3.960 0.002 0.000 0.228 88 G C -2.377 172.015 174.900 -0.845 0.000 1.198 88 G CA -0.754 43.735 45.100 -1.019 0.000 0.948 88 G HN 0.579 nan 8.290 nan 0.000 0.487 89 W N -0.555 120.233 121.300 -0.854 0.000 3.213 89 W HA 0.822 5.483 4.660 0.002 0.000 0.318 89 W C -0.561 175.800 176.519 -0.264 0.000 1.248 89 W CA -1.601 55.552 57.345 -0.319 0.000 1.187 89 W CB 0.804 30.202 29.460 -0.104 0.000 1.403 89 W HN 0.543 nan 8.180 nan 0.000 0.556 90 R N 2.242 122.959 120.500 0.361 0.000 2.389 90 R HA 0.323 4.664 4.340 0.002 0.000 0.295 90 R C 1.155 177.621 176.300 0.277 0.000 1.075 90 R CA -0.532 55.780 56.100 0.354 0.000 1.005 90 R CB 1.096 31.584 30.300 0.312 0.000 0.987 90 R HN 0.627 nan 8.270 nan 0.000 0.452 91 L N 2.541 123.919 121.223 0.258 0.000 1.994 91 L HA -0.180 4.161 4.340 0.002 0.000 0.208 91 L C 1.754 178.709 176.870 0.141 0.000 1.071 91 L CA 1.473 56.431 54.840 0.196 0.000 0.745 91 L CB -0.343 41.827 42.059 0.185 0.000 0.892 91 L HN 0.566 nan 8.230 nan 0.000 0.431 92 K N 0.456 120.946 120.400 0.150 0.000 2.574 92 K HA 0.010 4.331 4.320 0.002 0.000 0.193 92 K C 0.873 177.530 176.600 0.093 0.000 1.035 92 K CA 0.378 56.731 56.287 0.111 0.000 0.982 92 K CB -0.022 32.546 32.500 0.115 0.000 0.795 92 K HN 0.385 nan 8.250 nan 0.000 0.491 93 G N 0.495 109.360 108.800 0.108 0.000 3.119 93 G HA2 0.066 4.027 3.960 0.002 0.000 0.206 93 G HA3 0.066 4.027 3.960 0.002 0.000 0.206 93 G C -0.720 174.221 174.900 0.068 0.000 1.313 93 G CA -0.520 44.635 45.100 0.091 0.000 1.010 93 G HN 0.034 nan 8.290 nan 0.000 0.578 94 N N -0.074 118.665 118.700 0.064 0.000 2.503 94 N HA 0.169 4.910 4.740 0.002 0.000 0.267 94 N C 1.401 176.926 175.510 0.025 0.000 1.214 94 N CA 0.371 53.441 53.050 0.033 0.000 0.959 94 N CB 1.403 39.912 38.487 0.037 0.000 1.142 94 N HN 0.442 nan 8.380 nan 0.000 0.455 95 G N 0.964 109.727 108.800 -0.062 0.000 2.882 95 G HA2 -0.132 3.829 3.960 0.002 0.000 0.206 95 G HA3 -0.132 3.829 3.960 0.002 0.000 0.206 95 G C 0.507 175.353 174.900 -0.090 0.000 1.155 95 G CA 0.056 45.037 45.100 -0.198 0.000 0.800 95 G HN 0.647 nan 8.290 nan 0.000 0.524 96 E N 1.122 121.355 120.200 0.055 0.000 2.465 96 E HA 0.092 4.443 4.350 0.002 0.000 0.260 96 E C 0.568 177.344 176.600 0.294 0.000 0.980 96 E CA -0.157 56.325 56.400 0.136 0.000 0.927 96 E CB 0.291 30.061 29.700 0.117 0.000 0.934 96 E HN 0.407 nan 8.360 nan 0.000 0.459 97 E N 3.156 123.574 120.200 0.364 0.000 2.404 97 E HA 0.057 4.408 4.350 0.002 0.000 0.261 97 E C -0.421 176.392 176.600 0.355 0.000 1.074 97 E CA 0.118 56.811 56.400 0.488 0.000 0.917 97 E CB 0.586 30.587 29.700 0.502 0.000 0.965 97 E HN 0.581 nan 8.360 nan 0.000 0.433 98 E N 1.222 121.625 120.200 0.337 0.000 2.363 98 E HA 0.456 4.807 4.350 0.002 0.000 0.281 98 E C -2.071 174.518 176.600 -0.019 0.000 0.953 98 E CA -0.808 55.699 56.400 0.179 0.000 0.778 98 E CB 1.450 31.278 29.700 0.215 0.000 1.220 98 E HN 0.466 nan 8.360 nan 0.000 0.431 99 A N 3.792 126.341 122.820 -0.452 0.000 2.260 99 A HA 0.606 4.927 4.320 0.002 0.000 0.308 99 A C -1.292 176.009 177.584 -0.473 0.000 1.254 99 A CA -0.493 50.967 52.037 -0.962 0.000 0.874 99 A CB 0.484 18.371 19.000 -1.855 0.000 1.153 99 A HN 0.381 nan 8.150 nan 0.000 0.527 100 L N 4.465 125.437 121.223 -0.417 0.000 2.365 100 L HA 0.587 4.928 4.340 0.002 0.000 0.273 100 L C -2.454 174.192 176.870 -0.372 0.000 1.000 100 L CA -1.922 52.664 54.840 -0.423 0.000 0.819 100 L CB 2.195 43.747 42.059 -0.846 0.000 1.284 100 L HN 0.376 nan 8.230 nan 0.000 0.418 101 P HA 0.168 nan 4.420 nan 0.000 0.268 101 P C 1.169 178.099 177.300 -0.616 0.000 1.205 101 P CA -0.116 62.605 63.100 -0.631 0.000 0.771 101 P CB 0.420 31.814 31.700 -0.509 0.000 0.858 102 I N 0.438 120.582 120.570 -0.710 0.000 2.700 102 I HA -0.207 3.964 4.170 0.002 0.000 0.261 102 I C 1.400 177.093 176.117 -0.707 0.000 1.219 102 I CA 1.659 62.420 61.300 -0.899 0.000 1.463 102 I CB -0.932 36.448 38.000 -1.034 0.000 1.092 102 I HN 0.200 nan 8.210 nan 0.000 0.452 103 S N 1.606 117.018 115.700 -0.480 0.000 2.507 103 S HA 0.059 4.530 4.470 0.002 0.000 0.235 103 S C 1.672 176.110 174.600 -0.270 0.000 0.988 103 S CA 0.548 58.563 58.200 -0.307 0.000 0.944 103 S CB -0.614 62.435 63.200 -0.251 0.000 0.762 103 S HN 0.610 nan 8.310 nan 0.000 0.526 104 L N 0.738 121.757 121.223 -0.340 0.000 2.653 104 L HA 0.418 4.759 4.340 0.002 0.000 0.231 104 L C -0.287 176.420 176.870 -0.272 0.000 1.153 104 L CA 0.014 54.685 54.840 -0.281 0.000 0.933 104 L CB -0.117 41.760 42.059 -0.303 0.000 1.175 104 L HN 0.256 nan 8.230 nan 0.000 0.473 105 L N 0.693 121.736 121.223 -0.300 0.000 2.298 105 L HA 0.399 4.740 4.340 0.002 0.000 0.284 105 L C 0.227 177.111 176.870 0.024 0.000 1.013 105 L CA -0.596 54.134 54.840 -0.183 0.000 0.824 105 L CB 1.462 43.259 42.059 -0.438 0.000 1.221 105 L HN 0.089 nan 8.230 nan 0.000 0.418 106 R N 2.423 122.981 120.500 0.096 0.000 2.446 106 R HA 0.003 4.344 4.340 0.002 0.000 0.325 106 R C 0.059 176.498 176.300 0.231 0.000 0.997 106 R CA -0.347 55.830 56.100 0.128 0.000 1.010 106 R CB 0.219 30.573 30.300 0.090 0.000 0.946 106 R HN 0.333 nan 8.270 nan 0.000 0.422 107 K N 4.867 125.370 120.400 0.172 0.000 2.569 107 K HA -0.069 4.252 4.320 0.002 0.000 0.280 107 K C -1.789 174.878 176.600 0.112 0.000 0.984 107 K CA -0.384 55.963 56.287 0.100 0.000 1.064 107 K CB -0.032 32.491 32.500 0.038 0.000 0.866 107 K HN 0.279 nan 8.250 nan 0.000 0.492 108 P HA 0.000 nan 4.420 nan 0.000 0.216 108 P CA 0.000 63.170 63.100 0.117 0.000 0.800 108 P CB 0.000 31.720 31.700 0.033 0.000 0.726