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 3kd7_1_A DATA FIRST_RESID 7 DATA SEQUENCE NSAEAWKNLG NAYYKQGDYQ KAIEYYQKAL ELDPNNASAW YNLGNAYYKQ DATA SEQUENCE GDYQKAIEYY QKALELDPNN AKAWYRRGNA YYKQGDYQKA IEDYQKALEL DATA SEQUENCE DP 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 7 N HA 0.000 nan 4.740 nan 0.000 0.220 7 N C 0.000 175.538 175.510 0.046 0.000 1.280 7 N CA 0.000 53.073 53.050 0.039 0.000 0.885 7 N CB 0.000 38.499 38.487 0.020 0.000 1.341 8 S N -1.253 114.503 115.700 0.093 0.000 2.520 8 S HA 0.416 4.887 4.470 0.002 0.000 0.219 8 S C 1.405 176.180 174.600 0.291 0.000 1.028 8 S CA 0.290 58.566 58.200 0.127 0.000 0.921 8 S CB 0.862 64.169 63.200 0.179 0.000 0.844 8 S HN 0.284 nan 8.310 nan 0.000 0.495 9 A N 1.155 124.144 122.820 0.280 0.000 2.348 9 A HA 0.354 4.675 4.320 0.002 0.000 0.224 9 A C 1.808 179.512 177.584 0.199 0.000 1.227 9 A CA -0.087 52.153 52.037 0.338 0.000 0.885 9 A CB -0.136 18.994 19.000 0.215 0.000 0.933 9 A HN 0.309 nan 8.150 nan 0.000 0.506 10 E N -0.054 120.218 120.200 0.119 0.000 2.347 10 E HA -0.042 4.309 4.350 0.002 0.000 0.196 10 E C 1.859 178.478 176.600 0.030 0.000 1.008 10 E CA 0.981 57.422 56.400 0.068 0.000 0.852 10 E CB 0.124 29.848 29.700 0.039 0.000 0.783 10 E HN 0.617 nan 8.360 nan 0.000 0.505 11 A N -0.763 122.047 122.820 -0.017 0.000 1.973 11 A HA 0.015 4.336 4.320 0.002 0.000 0.210 11 A C 1.775 179.274 177.584 -0.143 0.000 1.200 11 A CA -0.104 51.845 52.037 -0.147 0.000 0.707 11 A CB -0.696 18.125 19.000 -0.297 0.000 0.862 11 A HN 0.190 nan 8.150 nan 0.000 0.461 12 W N 0.762 122.081 121.300 0.031 0.000 2.379 12 W HA -0.075 4.586 4.660 0.002 0.000 0.307 12 W C 2.315 178.894 176.519 0.099 0.000 1.200 12 W CA 1.584 58.969 57.345 0.067 0.000 1.297 12 W CB 0.005 29.521 29.460 0.093 0.000 1.140 12 W HN 0.250 nan 8.180 nan 0.000 0.507 13 K N 0.483 121.091 120.400 0.348 0.000 2.063 13 K HA -0.234 4.087 4.320 0.002 0.000 0.208 13 K C 1.643 178.389 176.600 0.243 0.000 1.048 13 K CA 1.866 58.345 56.287 0.321 0.000 0.928 13 K CB -0.343 32.292 32.500 0.224 0.000 0.713 13 K HN 0.077 nan 8.250 nan 0.000 0.442 14 N N 1.051 119.827 118.700 0.127 0.000 2.188 14 N HA -0.129 4.612 4.740 0.002 0.000 0.184 14 N C 1.867 177.382 175.510 0.009 0.000 1.018 14 N CA 0.856 53.940 53.050 0.055 0.000 0.858 14 N CB -0.259 38.227 38.487 -0.001 0.000 0.989 14 N HN 0.188 nan 8.380 nan 0.000 0.426 15 L N 0.379 121.584 121.223 -0.030 0.000 2.012 15 L HA -0.122 4.219 4.340 0.002 0.000 0.210 15 L C 2.317 179.222 176.870 0.059 0.000 1.073 15 L CA 1.536 56.320 54.840 -0.094 0.000 0.748 15 L CB -0.850 41.030 42.059 -0.299 0.000 0.891 15 L HN 0.241 nan 8.230 nan 0.000 0.431 16 G N -0.683 108.133 108.800 0.028 0.000 2.418 16 G HA2 -0.290 3.672 3.960 0.002 0.000 0.217 16 G HA3 -0.290 3.672 3.960 0.002 0.000 0.217 16 G C 1.335 176.069 174.900 -0.276 0.000 1.158 16 G CA 0.808 45.671 45.100 -0.395 0.000 0.771 16 G HN 0.318 nan 8.290 nan 0.000 0.545 17 N N 1.241 119.986 118.700 0.075 0.000 2.084 17 N HA -0.069 4.672 4.740 0.002 0.000 0.190 17 N C 2.473 178.068 175.510 0.142 0.000 1.030 17 N CA 1.423 54.591 53.050 0.197 0.000 0.849 17 N CB -0.600 37.985 38.487 0.164 0.000 1.012 17 N HN 0.301 nan 8.380 nan 0.000 0.423 18 A N -0.392 122.446 122.820 0.030 0.000 1.933 18 A HA -0.129 4.193 4.320 0.002 0.000 0.218 18 A C 1.922 179.434 177.584 -0.120 0.000 1.175 18 A CA 1.073 53.063 52.037 -0.078 0.000 0.628 18 A CB -0.831 18.047 19.000 -0.204 0.000 0.814 18 A HN 0.384 nan 8.150 nan 0.000 0.444 19 Y N -2.669 117.611 120.300 -0.033 0.000 2.286 19 Y HA -0.134 4.417 4.550 0.002 0.000 0.293 19 Y C 2.269 178.151 175.900 -0.030 0.000 1.124 19 Y CA 1.536 59.608 58.100 -0.048 0.000 1.178 19 Y CB -0.397 38.038 38.460 -0.042 0.000 1.010 19 Y HN 0.487 nan 8.280 nan 0.000 0.536 20 Y N 1.157 121.510 120.300 0.088 0.000 2.145 20 Y HA -0.250 4.302 4.550 0.002 0.000 0.286 20 Y C 2.179 178.142 175.900 0.106 0.000 1.145 20 Y CA 1.517 59.708 58.100 0.150 0.000 1.148 20 Y CB -0.047 38.571 38.460 0.262 0.000 0.981 20 Y HN -0.164 nan 8.280 nan 0.000 0.507 21 K N 0.232 120.821 120.400 0.315 0.000 2.209 21 K HA -0.183 4.138 4.320 0.002 0.000 0.204 21 K C 1.520 178.145 176.600 0.041 0.000 1.048 21 K CA 1.492 57.897 56.287 0.197 0.000 0.940 21 K CB -0.240 32.340 32.500 0.133 0.000 0.729 21 K HN 0.592 nan 8.250 nan 0.000 0.451 22 Q N -0.624 119.158 119.800 -0.030 0.000 2.280 22 Q HA 0.103 4.445 4.340 0.002 0.000 0.201 22 Q C 0.374 176.265 176.000 -0.180 0.000 0.890 22 Q CA 0.216 55.964 55.803 -0.091 0.000 0.947 22 Q CB 0.703 29.377 28.738 -0.108 0.000 1.081 22 Q HN 0.426 nan 8.270 nan 0.000 0.502 23 G N 2.356 110.973 108.800 -0.305 0.000 2.221 23 G HA2 -0.233 3.728 3.960 0.002 0.000 0.265 23 G HA3 -0.233 3.728 3.960 0.002 0.000 0.265 23 G C -0.353 174.008 174.900 -0.899 0.000 1.041 23 G CA 0.402 45.068 45.100 -0.724 0.000 0.807 23 G HN 0.338 nan 8.290 nan 0.000 0.502 24 D N -0.371 119.715 120.400 -0.523 0.000 2.557 24 D HA 0.395 5.037 4.640 0.002 0.000 0.236 24 D C 1.330 177.466 176.300 -0.274 0.000 1.154 24 D CA -0.793 53.026 54.000 -0.303 0.000 0.985 24 D CB -0.218 40.616 40.800 0.056 0.000 1.010 24 D HN 0.449 nan 8.370 nan 0.000 0.516 25 Y N 0.550 120.789 120.300 -0.100 0.000 2.293 25 Y HA -0.151 4.400 4.550 0.002 0.000 0.291 25 Y C 2.507 178.298 175.900 -0.181 0.000 1.137 25 Y CA 0.282 58.296 58.100 -0.144 0.000 1.202 25 Y CB 0.083 38.443 38.460 -0.168 0.000 0.990 25 Y HN 0.292 nan 8.280 nan 0.000 0.537 26 Q N 1.563 121.332 119.800 -0.051 0.000 2.030 26 Q HA -0.219 4.122 4.340 0.002 0.000 0.204 26 Q C 1.713 177.583 176.000 -0.218 0.000 0.986 26 Q CA 1.827 57.557 55.803 -0.121 0.000 0.843 26 Q CB -0.128 28.548 28.738 -0.103 0.000 0.904 26 Q HN 0.485 nan 8.270 nan 0.000 0.420 27 K N -0.617 119.616 120.400 -0.279 0.000 2.243 27 K HA 0.056 4.377 4.320 0.002 0.000 0.201 27 K C 2.025 178.372 176.600 -0.422 0.000 1.051 27 K CA 0.603 56.600 56.287 -0.484 0.000 0.970 27 K CB 0.003 32.036 32.500 -0.779 0.000 0.755 27 K HN 0.171 nan 8.250 nan 0.000 0.465 28 A N 1.649 124.328 122.820 -0.235 0.000 1.877 28 A HA -0.172 4.149 4.320 0.002 0.000 0.216 28 A C 2.084 179.451 177.584 -0.361 0.000 1.186 28 A CA 1.332 53.233 52.037 -0.227 0.000 0.620 28 A CB -0.589 18.393 19.000 -0.030 0.000 0.822 28 A HN 0.158 nan 8.150 nan 0.000 0.443 29 I N -0.559 119.874 120.570 -0.228 0.000 2.163 29 I HA -0.306 3.865 4.170 0.002 0.000 0.243 29 I C 2.559 178.533 176.117 -0.238 0.000 1.085 29 I CA 1.908 63.070 61.300 -0.230 0.000 1.347 29 I CB -0.358 37.414 38.000 -0.380 0.000 1.044 29 I HN 0.544 nan 8.210 nan 0.000 0.408 30 E N 0.453 120.437 120.200 -0.360 0.000 2.097 30 E HA -0.266 4.085 4.350 0.002 0.000 0.196 30 E C 1.958 178.257 176.600 -0.502 0.000 1.000 30 E CA 1.863 57.960 56.400 -0.504 0.000 0.804 30 E CB -0.067 29.172 29.700 -0.768 0.000 0.740 30 E HN 0.566 nan 8.360 nan 0.000 0.454 31 Y N -1.743 118.486 120.300 -0.118 0.000 2.510 31 Y HA 0.053 4.604 4.550 0.002 0.000 0.273 31 Y C 1.547 177.482 175.900 0.059 0.000 1.119 31 Y CA 0.309 58.433 58.100 0.040 0.000 1.286 31 Y CB -0.179 38.360 38.460 0.132 0.000 1.061 31 Y HN 0.151 nan 8.280 nan 0.000 0.542 32 Y N 0.040 120.374 120.300 0.056 0.000 2.263 32 Y HA -0.223 4.328 4.550 0.002 0.000 0.292 32 Y C 2.250 178.061 175.900 -0.148 0.000 1.130 32 Y CA 0.631 58.708 58.100 -0.039 0.000 1.179 32 Y CB 0.034 38.433 38.460 -0.101 0.000 0.998 32 Y HN 0.129 nan 8.280 nan 0.000 0.532 33 Q N 0.123 119.903 119.800 -0.033 0.000 2.119 33 Q HA -0.160 4.181 4.340 0.002 0.000 0.201 33 Q C 2.113 177.986 176.000 -0.212 0.000 0.972 33 Q CA 0.907 56.627 55.803 -0.138 0.000 0.847 33 Q CB 0.024 28.680 28.738 -0.136 0.000 0.903 33 Q HN 0.249 nan 8.270 nan 0.000 0.433 34 K N 0.343 120.570 120.400 -0.289 0.000 2.097 34 K HA -0.070 4.251 4.320 0.002 0.000 0.205 34 K C 1.996 178.303 176.600 -0.487 0.000 1.050 34 K CA 1.083 57.025 56.287 -0.576 0.000 0.938 34 K CB -0.178 31.655 32.500 -1.111 0.000 0.718 34 K HN 0.153 nan 8.250 nan 0.000 0.442 35 A N 1.279 124.000 122.820 -0.164 0.000 1.933 35 A HA -0.100 4.221 4.320 0.002 0.000 0.218 35 A C 2.191 179.716 177.584 -0.097 0.000 1.175 35 A CA 1.079 53.116 52.037 0.001 0.000 0.628 35 A CB -0.492 18.613 19.000 0.174 0.000 0.814 35 A HN 0.185 nan 8.150 nan 0.000 0.444 36 L N -0.836 120.274 121.223 -0.187 0.000 2.291 36 L HA -0.115 4.226 4.340 0.002 0.000 0.214 36 L C 2.477 179.224 176.870 -0.206 0.000 1.120 36 L CA 0.856 55.520 54.840 -0.293 0.000 0.799 36 L CB -0.348 41.401 42.059 -0.516 0.000 0.925 36 L HN 0.517 nan 8.230 nan 0.000 0.446 37 E N 0.077 120.166 120.200 -0.186 0.000 2.077 37 E HA -0.214 4.137 4.350 0.002 0.000 0.193 37 E C 2.209 178.756 176.600 -0.088 0.000 0.989 37 E CA 1.197 57.515 56.400 -0.137 0.000 0.800 37 E CB 0.014 29.605 29.700 -0.181 0.000 0.746 37 E HN 0.495 nan 8.360 nan 0.000 0.452 38 L N 0.038 121.207 121.223 -0.090 0.000 2.127 38 L HA 0.015 4.356 4.340 0.002 0.000 0.203 38 L C 1.018 177.891 176.870 0.004 0.000 1.080 38 L CA 0.479 55.303 54.840 -0.026 0.000 0.768 38 L CB 0.127 42.191 42.059 0.009 0.000 0.924 38 L HN -0.039 nan 8.230 nan 0.000 0.444 39 D N -0.026 120.371 120.400 -0.006 0.000 2.434 39 D HA 0.201 4.843 4.640 0.002 0.000 0.275 39 D C -2.058 174.245 176.300 0.005 0.000 1.172 39 D CA -2.024 51.987 54.000 0.019 0.000 0.916 39 D CB 1.125 41.947 40.800 0.037 0.000 1.041 39 D HN -0.077 nan 8.370 nan 0.000 0.501 40 P HA 0.136 nan 4.420 nan 0.000 0.249 40 P C 0.392 177.891 177.300 0.332 0.000 1.241 40 P CA 0.262 63.443 63.100 0.135 0.000 0.781 40 P CB 0.463 32.260 31.700 0.163 0.000 1.088 41 N N -0.971 117.860 118.700 0.219 0.000 2.414 41 N HA -0.007 4.735 4.740 0.002 0.000 0.177 41 N C 0.510 176.161 175.510 0.236 0.000 1.062 41 N CA 0.224 53.411 53.050 0.228 0.000 0.890 41 N CB -0.794 37.771 38.487 0.131 0.000 1.070 41 N HN -0.004 nan 8.380 nan 0.000 0.454 42 N N 1.427 120.232 118.700 0.175 0.000 2.418 42 N HA 0.036 4.777 4.740 0.002 0.000 0.277 42 N C 0.839 176.502 175.510 0.254 0.000 1.317 42 N CA 0.050 53.189 53.050 0.149 0.000 0.922 42 N CB 0.621 39.154 38.487 0.077 0.000 1.194 42 N HN 0.173 nan 8.380 nan 0.000 0.485 43 A N 2.952 125.919 122.820 0.244 0.000 1.972 43 A HA -0.134 4.187 4.320 0.002 0.000 0.219 43 A C 2.247 179.986 177.584 0.258 0.000 1.169 43 A CA 1.619 53.826 52.037 0.283 0.000 0.635 43 A CB -0.685 18.391 19.000 0.126 0.000 0.810 43 A HN 0.677 nan 8.150 nan 0.000 0.446 44 S N -0.484 115.314 115.700 0.164 0.000 2.382 44 S HA -0.033 4.438 4.470 0.002 0.000 0.228 44 S C 2.129 176.783 174.600 0.091 0.000 1.027 44 S CA 1.488 59.781 58.200 0.155 0.000 0.991 44 S CB -0.403 62.855 63.200 0.097 0.000 0.823 44 S HN 0.779 nan 8.310 nan 0.000 0.469 45 A N 0.223 123.051 122.820 0.014 0.000 1.873 45 A HA -0.033 4.288 4.320 0.002 0.000 0.215 45 A C 1.839 179.319 177.584 -0.172 0.000 1.186 45 A CA 1.309 53.247 52.037 -0.166 0.000 0.616 45 A CB -1.259 17.619 19.000 -0.203 0.000 0.823 45 A HN 0.775 nan 8.150 nan 0.000 0.442 46 W N -1.551 119.768 121.300 0.032 0.000 2.342 46 W HA -0.209 4.452 4.660 0.002 0.000 0.297 46 W C 2.168 178.751 176.519 0.107 0.000 1.213 46 W CA 1.371 58.778 57.345 0.102 0.000 1.251 46 W CB -0.543 28.990 29.460 0.122 0.000 1.136 46 W HN 0.567 nan 8.180 nan 0.000 0.526 47 Y N 1.515 121.934 120.300 0.199 0.000 2.133 47 Y HA -0.215 4.336 4.550 0.002 0.000 0.287 47 Y C 2.211 178.136 175.900 0.042 0.000 1.134 47 Y CA 1.922 60.125 58.100 0.171 0.000 1.133 47 Y CB -1.023 37.494 38.460 0.094 0.000 0.987 47 Y HN -0.166 nan 8.280 nan 0.000 0.502 48 N N 0.337 118.791 118.700 -0.410 0.000 2.188 48 N HA -0.143 4.598 4.740 0.002 0.000 0.184 48 N C 1.845 176.969 175.510 -0.643 0.000 1.018 48 N CA 1.192 53.795 53.050 -0.744 0.000 0.858 48 N CB -0.452 37.450 38.487 -0.976 0.000 0.989 48 N HN 0.378 nan 8.380 nan 0.000 0.426 49 L N 1.181 122.048 121.223 -0.592 0.000 2.083 49 L HA 0.014 4.355 4.340 0.002 0.000 0.209 49 L C 2.133 178.853 176.870 -0.252 0.000 1.083 49 L CA 1.562 56.184 54.840 -0.363 0.000 0.752 49 L CB -1.205 40.645 42.059 -0.348 0.000 0.899 49 L HN 0.099 nan 8.230 nan 0.000 0.433 50 G N -0.732 107.936 108.800 -0.220 0.000 2.440 50 G HA2 -0.320 3.641 3.960 0.002 0.000 0.218 50 G HA3 -0.320 3.641 3.960 0.002 0.000 0.218 50 G C 1.475 176.073 174.900 -0.504 0.000 1.154 50 G CA 0.814 45.606 45.100 -0.514 0.000 0.767 50 G HN 0.443 nan 8.290 nan 0.000 0.552 51 N N 1.277 119.846 118.700 -0.219 0.000 2.120 51 N HA -0.087 4.654 4.740 0.002 0.000 0.188 51 N C 2.512 178.108 175.510 0.144 0.000 1.024 51 N CA 1.338 54.431 53.050 0.071 0.000 0.852 51 N CB -0.544 37.937 38.487 -0.010 0.000 1.003 51 N HN 0.321 nan 8.380 nan 0.000 0.424 52 A N 0.292 123.161 122.820 0.082 0.000 1.877 52 A HA -0.135 4.186 4.320 0.002 0.000 0.216 52 A C 1.998 179.404 177.584 -0.297 0.000 1.186 52 A CA 1.085 53.082 52.037 -0.066 0.000 0.620 52 A CB -0.989 18.023 19.000 0.020 0.000 0.822 52 A HN 0.356 nan 8.150 nan 0.000 0.443 53 Y N -2.394 117.810 120.300 -0.161 0.000 2.200 53 Y HA -0.233 4.318 4.550 0.002 0.000 0.290 53 Y C 2.382 178.143 175.900 -0.232 0.000 1.137 53 Y CA 1.698 59.679 58.100 -0.198 0.000 1.163 53 Y CB -0.521 37.826 38.460 -0.187 0.000 0.988 53 Y HN 0.496 nan 8.280 nan 0.000 0.518 54 Y N 1.177 121.402 120.300 -0.125 0.000 2.165 54 Y HA -0.305 4.246 4.550 0.002 0.000 0.286 54 Y C 2.252 178.024 175.900 -0.213 0.000 1.155 54 Y CA 1.844 59.884 58.100 -0.101 0.000 1.164 54 Y CB -0.251 38.278 38.460 0.115 0.000 0.978 54 Y HN -0.088 nan 8.280 nan 0.000 0.513 55 K N 0.128 120.351 120.400 -0.295 0.000 2.217 55 K HA -0.102 4.219 4.320 0.002 0.000 0.202 55 K C 2.034 178.285 176.600 -0.582 0.000 1.051 55 K CA 1.272 57.224 56.287 -0.558 0.000 0.952 55 K CB -0.081 31.816 32.500 -1.005 0.000 0.736 55 K HN 0.477 nan 8.250 nan 0.000 0.453 56 Q N -1.318 118.184 119.800 -0.498 0.000 2.369 56 Q HA 0.030 4.371 4.340 0.002 0.000 0.206 56 Q C 0.744 176.550 176.000 -0.324 0.000 0.963 56 Q CA 0.899 56.534 55.803 -0.280 0.000 0.894 56 Q CB 0.392 29.032 28.738 -0.162 0.000 0.965 56 Q HN 0.519 nan 8.270 nan 0.000 0.475 57 G N 1.751 110.202 108.800 -0.581 0.000 2.141 57 G HA2 -0.220 3.741 3.960 0.002 0.000 0.242 57 G HA3 -0.220 3.741 3.960 0.002 0.000 0.242 57 G C -0.184 174.173 174.900 -0.905 0.000 0.982 57 G CA 0.216 44.742 45.100 -0.957 0.000 0.662 57 G HN 0.334 nan 8.290 nan 0.000 0.527 58 D N 0.145 120.229 120.400 -0.527 0.000 2.619 58 D HA 0.389 5.030 4.640 0.002 0.000 0.224 58 D C 1.341 177.506 176.300 -0.225 0.000 1.133 58 D CA -0.647 53.198 54.000 -0.258 0.000 1.017 58 D CB -0.494 40.291 40.800 -0.026 0.000 1.077 58 D HN 0.485 nan 8.370 nan 0.000 0.503 59 Y N 0.574 120.873 120.300 -0.001 0.000 2.314 59 Y HA -0.154 4.397 4.550 0.001 0.000 0.293 59 Y C 2.515 178.398 175.900 -0.027 0.000 1.129 59 Y CA 0.605 58.717 58.100 0.020 0.000 1.201 59 Y CB -0.032 38.443 38.460 0.024 0.000 0.999 59 Y HN 0.326 nan 8.280 nan 0.000 0.541 60 Q N 1.209 121.058 119.800 0.082 0.000 2.030 60 Q HA -0.233 4.108 4.340 0.002 0.000 0.204 60 Q C 1.934 177.904 176.000 -0.050 0.000 0.986 60 Q CA 1.904 57.712 55.803 0.009 0.000 0.843 60 Q CB -0.049 28.683 28.738 -0.010 0.000 0.904 60 Q HN 0.390 nan 8.270 nan 0.000 0.420 61 K N -0.432 119.896 120.400 -0.120 0.000 2.155 61 K HA -0.046 4.275 4.320 0.002 0.000 0.203 61 K C 2.029 178.593 176.600 -0.059 0.000 1.052 61 K CA 0.708 56.874 56.287 -0.201 0.000 0.948 61 K CB -0.039 32.063 32.500 -0.665 0.000 0.728 61 K HN 0.273 nan 8.250 nan 0.000 0.448 62 A N 1.654 124.446 122.820 -0.046 0.000 1.877 62 A HA -0.162 4.159 4.320 0.002 0.000 0.216 62 A C 2.091 179.596 177.584 -0.132 0.000 1.186 62 A CA 1.288 53.266 52.037 -0.098 0.000 0.620 62 A CB -0.560 18.478 19.000 0.064 0.000 0.822 62 A HN 0.156 nan 8.150 nan 0.000 0.443 63 I N -0.547 120.001 120.570 -0.037 0.000 2.163 63 I HA -0.299 3.873 4.170 0.002 0.000 0.243 63 I C 2.567 178.648 176.117 -0.060 0.000 1.085 63 I CA 1.909 63.149 61.300 -0.100 0.000 1.347 63 I CB -0.317 37.531 38.000 -0.253 0.000 1.044 63 I HN 0.549 nan 8.210 nan 0.000 0.408 64 E N 0.405 120.559 120.200 -0.076 0.000 2.038 64 E HA -0.264 4.087 4.350 0.002 0.000 0.195 64 E C 2.193 178.679 176.600 -0.190 0.000 1.000 64 E CA 1.808 58.112 56.400 -0.160 0.000 0.803 64 E CB -0.140 29.414 29.700 -0.243 0.000 0.750 64 E HN 0.518 nan 8.360 nan 0.000 0.448 65 Y N -1.258 119.013 120.300 -0.048 0.000 2.365 65 Y HA -0.076 4.475 4.550 0.002 0.000 0.293 65 Y C 1.898 177.850 175.900 0.086 0.000 1.119 65 Y CA 0.980 59.129 58.100 0.083 0.000 1.203 65 Y CB -0.129 38.412 38.460 0.136 0.000 1.026 65 Y HN 0.173 nan 8.280 nan 0.000 0.549 66 Y N -0.204 120.179 120.300 0.140 0.000 2.242 66 Y HA -0.325 4.226 4.550 0.002 0.000 0.291 66 Y C 2.661 178.484 175.900 -0.127 0.000 1.137 66 Y CA 0.950 59.061 58.100 0.018 0.000 1.181 66 Y CB -0.152 38.281 38.460 -0.046 0.000 0.989 66 Y HN 0.152 nan 8.280 nan 0.000 0.527 67 Q N 0.962 120.766 119.800 0.006 0.000 2.077 67 Q HA -0.250 4.092 4.340 0.002 0.000 0.206 67 Q C 1.841 177.710 176.000 -0.217 0.000 0.989 67 Q CA 2.024 57.755 55.803 -0.121 0.000 0.853 67 Q CB 0.015 28.689 28.738 -0.106 0.000 0.907 67 Q HN 0.399 nan 8.270 nan 0.000 0.418 68 K N -0.654 119.561 120.400 -0.309 0.000 2.167 68 K HA 0.005 4.327 4.320 0.002 0.000 0.203 68 K C 1.945 178.287 176.600 -0.430 0.000 1.052 68 K CA 0.753 56.715 56.287 -0.541 0.000 0.956 68 K CB 0.015 31.832 32.500 -1.137 0.000 0.735 68 K HN 0.202 nan 8.250 nan 0.000 0.451 69 A N 1.124 123.846 122.820 -0.165 0.000 1.969 69 A HA -0.079 4.242 4.320 0.002 0.000 0.218 69 A C 1.941 179.453 177.584 -0.121 0.000 1.169 69 A CA 1.147 53.193 52.037 0.014 0.000 0.635 69 A CB -0.380 18.775 19.000 0.259 0.000 0.810 69 A HN 0.164 nan 8.150 nan 0.000 0.445 70 L N -1.339 119.740 121.223 -0.241 0.000 2.446 70 L HA 0.010 4.351 4.340 0.002 0.000 0.219 70 L C 2.225 178.950 176.870 -0.241 0.000 1.116 70 L CA 0.525 55.127 54.840 -0.396 0.000 0.844 70 L CB -0.190 41.380 42.059 -0.816 0.000 0.970 70 L HN 0.418 nan 8.230 nan 0.000 0.457 71 E N 0.183 120.261 120.200 -0.203 0.000 2.158 71 E HA -0.098 4.253 4.350 0.002 0.000 0.191 71 E C 2.096 178.635 176.600 -0.102 0.000 0.982 71 E CA 0.855 57.172 56.400 -0.139 0.000 0.823 71 E CB 0.196 29.789 29.700 -0.177 0.000 0.766 71 E HN 0.443 nan 8.360 nan 0.000 0.468 72 L N -0.036 121.119 121.223 -0.114 0.000 2.354 72 L HA 0.102 4.443 4.340 0.002 0.000 0.212 72 L C 0.464 177.319 176.870 -0.025 0.000 1.091 72 L CA 0.246 55.054 54.840 -0.054 0.000 0.828 72 L CB 0.528 42.569 42.059 -0.030 0.000 0.973 72 L HN -0.042 nan 8.230 nan 0.000 0.461 73 D N -0.292 120.079 120.400 -0.048 0.000 2.330 73 D HA 0.178 4.819 4.640 0.002 0.000 0.249 73 D C -2.096 174.173 176.300 -0.051 0.000 1.306 73 D CA -1.707 52.271 54.000 -0.037 0.000 0.956 73 D CB 1.653 42.425 40.800 -0.045 0.000 1.261 73 D HN -0.174 nan 8.370 nan 0.000 0.544 74 P HA 0.087 nan 4.420 nan 0.000 0.245 74 P C 0.473 177.968 177.300 0.326 0.000 1.206 74 P CA 0.121 63.333 63.100 0.187 0.000 0.781 74 P CB 0.575 32.413 31.700 0.229 0.000 0.994 75 N N -0.118 118.673 118.700 0.150 0.000 2.398 75 N HA -0.022 4.720 4.740 0.002 0.000 0.188 75 N C 0.583 176.154 175.510 0.102 0.000 1.122 75 N CA 0.273 53.403 53.050 0.133 0.000 0.866 75 N CB -0.735 37.789 38.487 0.062 0.000 0.970 75 N HN 0.044 nan 8.380 nan 0.000 0.462 76 N N 1.464 120.182 118.700 0.030 0.000 2.466 76 N HA 0.097 4.838 4.740 0.002 0.000 0.263 76 N C 0.763 176.302 175.510 0.047 0.000 1.178 76 N CA -0.096 52.901 53.050 -0.089 0.000 0.983 76 N CB 0.543 38.852 38.487 -0.297 0.000 1.331 76 N HN 0.094 nan 8.380 nan 0.000 0.500 77 A N 4.076 126.971 122.820 0.126 0.000 1.969 77 A HA -0.141 4.180 4.320 0.002 0.000 0.218 77 A C 1.962 179.659 177.584 0.190 0.000 1.169 77 A CA 1.220 53.394 52.037 0.228 0.000 0.635 77 A CB -0.065 19.006 19.000 0.118 0.000 0.810 77 A HN 0.666 nan 8.150 nan 0.000 0.445 78 K N 0.121 120.563 120.400 0.069 0.000 2.057 78 K HA 0.042 4.363 4.320 0.002 0.000 0.206 78 K C 2.239 178.892 176.600 0.089 0.000 1.050 78 K CA 1.142 57.504 56.287 0.125 0.000 0.935 78 K CB -0.350 32.216 32.500 0.111 0.000 0.715 78 K HN 0.382 nan 8.250 nan 0.000 0.439 79 A N 0.843 123.598 122.820 -0.108 0.000 1.902 79 A HA -0.147 4.174 4.320 0.002 0.000 0.217 79 A C 1.867 179.228 177.584 -0.372 0.000 1.181 79 A CA 1.157 52.990 52.037 -0.339 0.000 0.623 79 A CB -0.968 17.826 19.000 -0.343 0.000 0.818 79 A HN 0.455 nan 8.150 nan 0.000 0.443 80 W N -1.452 119.778 121.300 -0.117 0.000 2.335 80 W HA -0.230 4.431 4.660 0.002 0.000 0.311 80 W C 2.239 178.760 176.519 0.003 0.000 1.213 80 W CA 1.480 58.800 57.345 -0.040 0.000 1.274 80 W CB -0.542 28.931 29.460 0.023 0.000 1.148 80 W HN 0.573 nan 8.180 nan 0.000 0.498 81 Y N 1.080 121.497 120.300 0.194 0.000 2.163 81 Y HA -0.175 4.376 4.550 0.002 0.000 0.288 81 Y C 2.370 178.326 175.900 0.094 0.000 1.136 81 Y CA 1.779 60.004 58.100 0.207 0.000 1.147 81 Y CB -0.676 37.878 38.460 0.156 0.000 0.987 81 Y HN -0.187 nan 8.280 nan 0.000 0.509 82 R N -0.143 120.132 120.500 -0.375 0.000 2.115 82 R HA -0.086 4.256 4.340 0.002 0.000 0.226 82 R C 2.504 178.526 176.300 -0.462 0.000 1.100 82 R CA 1.241 56.930 56.100 -0.684 0.000 0.980 82 R CB -0.285 29.541 30.300 -0.790 0.000 0.875 82 R HN 0.302 nan 8.270 nan 0.000 0.445 83 R N 0.250 120.506 120.500 -0.406 0.000 2.148 83 R HA -0.081 4.260 4.340 0.002 0.000 0.227 83 R C 2.141 178.374 176.300 -0.111 0.000 1.103 83 R CA 1.307 57.317 56.100 -0.149 0.000 0.983 83 R CB -0.257 29.975 30.300 -0.113 0.000 0.874 83 R HN 0.296 nan 8.270 nan 0.000 0.451 84 G N 0.654 109.390 108.800 -0.106 0.000 2.418 84 G HA2 -0.264 3.698 3.960 0.002 0.000 0.217 84 G HA3 -0.264 3.698 3.960 0.002 0.000 0.217 84 G C 1.121 175.867 174.900 -0.256 0.000 1.158 84 G CA 0.627 45.527 45.100 -0.335 0.000 0.771 84 G HN 0.305 nan 8.290 nan 0.000 0.545 85 N N 1.391 120.061 118.700 -0.050 0.000 2.106 85 N HA -0.064 4.677 4.740 0.002 0.000 0.188 85 N C 2.551 178.147 175.510 0.143 0.000 1.029 85 N CA 1.320 54.463 53.050 0.155 0.000 0.848 85 N CB -0.748 37.837 38.487 0.163 0.000 1.007 85 N HN 0.293 nan 8.380 nan 0.000 0.423 86 A N 0.766 123.673 122.820 0.145 0.000 1.884 86 A HA -0.218 4.103 4.320 0.002 0.000 0.219 86 A C 2.093 179.644 177.584 -0.055 0.000 1.197 86 A CA 1.463 53.533 52.037 0.055 0.000 0.637 86 A CB -1.340 17.774 19.000 0.190 0.000 0.827 86 A HN 0.427 nan 8.150 nan 0.000 0.450 87 Y N -2.473 117.833 120.300 0.010 0.000 2.165 87 Y HA -0.302 4.249 4.550 0.001 0.000 0.286 87 Y C 2.435 178.288 175.900 -0.077 0.000 1.155 87 Y CA 1.766 59.840 58.100 -0.043 0.000 1.164 87 Y CB -0.442 37.985 38.460 -0.055 0.000 0.978 87 Y HN 0.543 nan 8.280 nan 0.000 0.513 88 Y N 1.304 121.630 120.300 0.042 0.000 2.181 88 Y HA -0.250 4.302 4.550 0.003 0.000 0.288 88 Y C 2.167 178.049 175.900 -0.030 0.000 1.146 88 Y CA 1.460 59.598 58.100 0.063 0.000 1.164 88 Y CB -0.219 38.361 38.460 0.200 0.000 0.982 88 Y HN -0.128 nan 8.280 nan 0.000 0.515 89 K N 0.244 120.559 120.400 -0.141 0.000 2.063 89 K HA -0.207 4.114 4.320 0.002 0.000 0.208 89 K C 1.809 178.239 176.600 -0.284 0.000 1.048 89 K CA 1.752 57.842 56.287 -0.328 0.000 0.928 89 K CB -0.404 31.648 32.500 -0.747 0.000 0.713 89 K HN 0.574 nan 8.250 nan 0.000 0.442 90 Q N -0.407 119.265 119.800 -0.214 0.000 2.482 90 Q HA 0.015 4.356 4.340 0.002 0.000 0.209 90 Q C 0.606 176.455 176.000 -0.250 0.000 0.961 90 Q CA 0.477 56.194 55.803 -0.143 0.000 0.945 90 Q CB 0.230 28.948 28.738 -0.032 0.000 1.012 90 Q HN 0.534 nan 8.270 nan 0.000 0.515 91 G N 2.058 110.580 108.800 -0.463 0.000 2.160 91 G HA2 -0.233 3.728 3.960 0.002 0.000 0.251 91 G HA3 -0.233 3.728 3.960 0.002 0.000 0.251 91 G C -0.316 174.050 174.900 -0.890 0.000 1.008 91 G CA 0.296 44.872 45.100 -0.873 0.000 0.724 91 G HN 0.324 nan 8.290 nan 0.000 0.514 92 D N -0.313 119.783 120.400 -0.507 0.000 2.494 92 D HA 0.410 5.051 4.640 0.002 0.000 0.217 92 D C 1.165 177.334 176.300 -0.219 0.000 1.153 92 D CA -0.562 53.254 54.000 -0.306 0.000 0.954 92 D CB -0.202 40.531 40.800 -0.113 0.000 1.034 92 D HN 0.467 nan 8.370 nan 0.000 0.518 93 Y N 0.670 120.969 120.300 -0.002 0.000 2.475 93 Y HA -0.049 4.502 4.550 0.001 0.000 0.289 93 Y C 2.407 178.314 175.900 0.011 0.000 1.121 93 Y CA 0.000 58.133 58.100 0.054 0.000 1.257 93 Y CB 0.495 38.998 38.460 0.071 0.000 1.026 93 Y HN 0.257 nan 8.280 nan 0.000 0.555 94 Q N 0.939 120.785 119.800 0.076 0.000 2.020 94 Q HA -0.148 4.193 4.340 0.002 0.000 0.198 94 Q C 1.890 177.838 176.000 -0.087 0.000 0.974 94 Q CA 1.306 57.109 55.803 -0.000 0.000 0.829 94 Q CB -0.197 28.522 28.738 -0.033 0.000 0.894 94 Q HN 0.484 nan 8.270 nan 0.000 0.433 95 K N 0.342 120.600 120.400 -0.237 0.000 2.211 95 K HA -0.013 4.308 4.320 0.002 0.000 0.203 95 K C 2.054 178.490 176.600 -0.274 0.000 1.050 95 K CA 0.759 56.791 56.287 -0.426 0.000 0.945 95 K CB -0.037 31.818 32.500 -1.076 0.000 0.732 95 K HN 0.101 nan 8.250 nan 0.000 0.451 96 A N 1.818 124.551 122.820 -0.146 0.000 1.858 96 A HA -0.167 4.154 4.320 0.002 0.000 0.216 96 A C 2.118 179.540 177.584 -0.271 0.000 1.190 96 A CA 1.314 53.245 52.037 -0.177 0.000 0.617 96 A CB -0.602 18.423 19.000 0.041 0.000 0.827 96 A HN 0.151 nan 8.150 nan 0.000 0.443 97 I N -0.703 119.869 120.570 0.003 0.000 2.163 97 I HA -0.291 3.880 4.170 0.002 0.000 0.243 97 I C 2.603 178.747 176.117 0.045 0.000 1.085 97 I CA 1.887 63.251 61.300 0.107 0.000 1.347 97 I CB -0.416 37.649 38.000 0.108 0.000 1.044 97 I HN 0.523 nan 8.210 nan 0.000 0.408 98 E N 0.949 121.138 120.200 -0.017 0.000 2.070 98 E HA -0.285 4.066 4.350 0.002 0.000 0.197 98 E C 1.637 178.216 176.600 -0.035 0.000 1.004 98 E CA 1.946 58.325 56.400 -0.035 0.000 0.805 98 E CB 0.075 29.744 29.700 -0.052 0.000 0.744 98 E HN 0.427 nan 8.360 nan 0.000 0.451 99 D N -0.879 119.534 120.400 0.022 0.000 2.149 99 D HA -0.113 4.529 4.640 0.002 0.000 0.201 99 D C 1.612 177.994 176.300 0.138 0.000 0.972 99 D CA 0.862 54.951 54.000 0.148 0.000 0.835 99 D CB -0.336 40.634 40.800 0.284 0.000 0.966 99 D HN 0.382 nan 8.370 nan 0.000 0.476 100 Y N 0.927 121.297 120.300 0.116 0.000 2.181 100 Y HA -0.199 4.352 4.550 0.002 0.000 0.288 100 Y C 2.560 178.474 175.900 0.022 0.000 1.146 100 Y CA 0.677 58.839 58.100 0.105 0.000 1.164 100 Y CB 0.015 38.534 38.460 0.098 0.000 0.982 100 Y HN -0.010 nan 8.280 nan 0.000 0.515 101 Q N 0.021 119.899 119.800 0.129 0.000 2.119 101 Q HA -0.208 4.133 4.340 0.002 0.000 0.201 101 Q C 2.080 178.017 176.000 -0.104 0.000 0.972 101 Q CA 1.346 57.154 55.803 0.008 0.000 0.847 101 Q CB -0.072 28.654 28.738 -0.019 0.000 0.903 101 Q HN 0.132 nan 8.270 nan 0.000 0.433 102 K N 0.385 120.641 120.400 -0.240 0.000 2.148 102 K HA -0.051 4.271 4.320 0.002 0.000 0.204 102 K C 1.669 178.008 176.600 -0.434 0.000 1.050 102 K CA 1.106 57.075 56.287 -0.530 0.000 0.942 102 K CB -0.187 31.611 32.500 -1.170 0.000 0.724 102 K HN 0.216 nan 8.250 nan 0.000 0.446 103 A N -0.143 122.583 122.820 -0.156 0.000 1.968 103 A HA -0.012 4.309 4.320 0.002 0.000 0.217 103 A C 1.936 179.527 177.584 0.011 0.000 1.169 103 A CA 0.992 53.056 52.037 0.045 0.000 0.638 103 A CB -0.344 18.813 19.000 0.261 0.000 0.812 103 A HN 0.251 nan 8.150 nan 0.000 0.446 104 L N -1.099 120.118 121.223 -0.010 0.000 2.270 104 L HA -0.020 4.321 4.340 0.002 0.000 0.210 104 L C 2.210 179.054 176.870 -0.044 0.000 1.104 104 L CA 0.719 55.545 54.840 -0.023 0.000 0.804 104 L CB -0.294 41.756 42.059 -0.016 0.000 0.937 104 L HN 0.378 nan 8.230 nan 0.000 0.450 105 E N 0.267 120.424 120.200 -0.072 0.000 2.338 105 E HA -0.128 4.223 4.350 0.002 0.000 0.197 105 E C 1.651 178.215 176.600 -0.060 0.000 1.007 105 E CA 0.756 57.111 56.400 -0.075 0.000 0.849 105 E CB 0.099 29.734 29.700 -0.109 0.000 0.774 105 E HN 0.482 nan 8.360 nan 0.000 0.506 106 L N 0.476 121.668 121.223 -0.053 0.000 2.628 106 L HA 0.147 4.488 4.340 0.002 0.000 0.229 106 L C 0.549 177.411 176.870 -0.014 0.000 1.137 106 L CA -0.028 54.798 54.840 -0.023 0.000 0.909 106 L CB 0.386 42.447 42.059 0.003 0.000 1.137 106 L HN -0.032 nan 8.230 nan 0.000 0.470 107 D N 1.525 121.911 120.400 -0.023 0.000 2.440 107 D HA 0.315 4.956 4.640 0.002 0.000 0.239 107 D C -2.283 174.001 176.300 -0.025 0.000 1.084 107 D CA -1.233 52.753 54.000 -0.024 0.000 0.843 107 D CB 2.448 43.229 40.800 -0.032 0.000 1.097 107 D HN -0.041 nan 8.370 nan 0.000 0.531 108 P HA 0.000 nan 4.420 nan 0.000 0.216 108 P CA 0.000 63.088 63.100 -0.020 0.000 0.800 108 P CB 0.000 31.691 31.700 -0.015 0.000 0.726