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 1a4p_1_A DATA FIRST_RESID 1 DATA SEQUENCE PSQMEHAMET MMFTFHKFAG DKGYLTKEDL RVLMEKEFPG FLENQKDPLA DATA SEQUENCE VDKIMKDLDQ CRDGKVGFQS FFSLIAGLTI ACNDYFVVHM KQ 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 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.412 177.300 0.187 0.000 1.155 1 P CA 0.000 63.232 63.100 0.220 0.000 0.800 1 P CB 0.000 31.784 31.700 0.139 0.000 0.726 2 S N -0.297 115.476 115.700 0.121 0.000 2.626 2 S HA 0.171 4.641 4.470 0.000 0.000 0.257 2 S C 1.258 175.929 174.600 0.118 0.000 1.288 2 S CA -0.321 57.930 58.200 0.084 0.000 0.980 2 S CB 0.938 64.169 63.200 0.052 0.000 0.975 2 S HN -0.032 nan 8.310 nan 0.000 0.577 3 Q N -0.389 119.444 119.800 0.056 0.000 2.079 3 Q HA -0.034 4.306 4.340 0.000 0.000 0.200 3 Q C 2.129 178.175 176.000 0.076 0.000 0.974 3 Q CA 1.320 57.150 55.803 0.045 0.000 0.840 3 Q CB -0.399 28.346 28.738 0.010 0.000 0.898 3 Q HN 0.673 nan 8.270 nan 0.000 0.430 4 M N 0.403 120.038 119.600 0.058 0.000 2.175 4 M HA -0.114 4.366 4.480 0.000 0.000 0.264 4 M C 1.810 178.142 176.300 0.053 0.000 1.063 4 M CA 1.317 56.648 55.300 0.052 0.000 1.119 4 M CB -0.780 31.843 32.600 0.037 0.000 1.377 4 M HN 0.225 nan 8.290 nan 0.000 0.415 5 E N -0.841 119.390 120.200 0.052 0.000 2.077 5 E HA -0.220 4.130 4.350 0.000 0.000 0.193 5 E C 1.920 178.491 176.600 -0.047 0.000 0.989 5 E CA 1.339 57.739 56.400 -0.001 0.000 0.800 5 E CB -0.296 29.399 29.700 -0.008 0.000 0.746 5 E HN 0.557 nan 8.360 nan 0.000 0.452 6 H N 0.199 119.249 119.070 -0.033 0.000 2.319 6 H HA -0.093 4.463 4.556 0.000 0.000 0.299 6 H C 2.005 177.310 175.328 -0.039 0.000 1.092 6 H CA 1.689 57.712 56.048 -0.042 0.000 1.302 6 H CB -0.204 29.547 29.762 -0.018 0.000 1.373 6 H HN 0.214 nan 8.280 nan 0.000 0.497 7 A N 0.405 123.286 122.820 0.103 0.000 1.877 7 A HA -0.220 4.100 4.320 0.000 0.000 0.216 7 A C 2.341 179.960 177.584 0.059 0.000 1.186 7 A CA 1.939 54.020 52.037 0.072 0.000 0.620 7 A CB -0.646 18.395 19.000 0.068 0.000 0.822 7 A HN 0.349 nan 8.150 nan 0.000 0.443 8 M N -1.032 118.596 119.600 0.047 0.000 2.159 8 M HA -0.165 4.315 4.480 0.000 0.000 0.263 8 M C 2.180 178.472 176.300 -0.014 0.000 1.063 8 M CA 1.878 57.220 55.300 0.070 0.000 1.110 8 M CB -0.374 32.247 32.600 0.034 0.000 1.374 8 M HN 0.608 nan 8.290 nan 0.000 0.411 9 E N -0.012 120.084 120.200 -0.173 0.000 2.051 9 E HA -0.234 4.116 4.350 0.000 0.000 0.192 9 E C 1.983 178.311 176.600 -0.453 0.000 0.991 9 E CA 1.941 58.053 56.400 -0.480 0.000 0.799 9 E CB -0.044 29.287 29.700 -0.616 0.000 0.748 9 E HN 0.496 nan 8.360 nan 0.000 0.449 10 T N -0.607 113.845 114.554 -0.169 0.000 2.881 10 T HA -0.138 4.212 4.350 0.000 0.000 0.270 10 T C 1.870 176.663 174.700 0.156 0.000 1.068 10 T CA 1.388 63.496 62.100 0.014 0.000 1.131 10 T CB -0.146 68.770 68.868 0.079 0.000 0.871 10 T HN 0.139 nan 8.240 nan 0.000 0.479 11 M N -0.413 119.308 119.600 0.202 0.000 2.200 11 M HA 0.143 4.623 4.480 0.000 0.000 0.265 11 M C 2.524 179.177 176.300 0.588 0.000 1.066 11 M CA 1.373 56.901 55.300 0.380 0.000 1.127 11 M CB -0.326 32.507 32.600 0.387 0.000 1.379 11 M HN 0.304 nan 8.290 nan 0.000 0.420 12 M N -0.342 119.526 119.600 0.445 0.000 2.077 12 M HA -0.159 4.321 4.480 0.000 0.000 0.261 12 M C 1.968 178.653 176.300 0.642 0.000 1.070 12 M CA 1.595 57.159 55.300 0.441 0.000 1.125 12 M CB -0.234 32.465 32.600 0.165 0.000 1.339 12 M HN 0.121 nan 8.290 nan 0.000 0.409 13 F N 0.378 120.503 119.950 0.292 0.000 2.134 13 F HA -0.178 4.349 4.527 0.000 0.000 0.299 13 F C 2.696 178.644 175.800 0.247 0.000 1.097 13 F CA 1.366 59.506 58.000 0.233 0.000 1.264 13 F CB -1.921 37.159 39.000 0.134 0.000 1.001 13 F HN 0.171 nan 8.300 nan 0.000 0.479 14 T N 0.631 115.470 114.554 0.475 0.000 2.652 14 T HA -0.258 4.092 4.350 0.000 0.000 0.267 14 T C 1.834 176.787 174.700 0.422 0.000 1.039 14 T CA 1.632 63.982 62.100 0.417 0.000 1.153 14 T CB -0.839 68.253 68.868 0.374 0.000 0.863 14 T HN 0.219 nan 8.240 nan 0.000 0.428 15 F N 1.639 121.736 119.950 0.244 0.000 2.095 15 F HA -0.199 4.328 4.527 0.000 0.000 0.298 15 F C 2.517 178.281 175.800 -0.059 0.000 1.104 15 F CA 1.562 59.544 58.000 -0.031 0.000 1.232 15 F CB -0.396 38.641 39.000 0.062 0.000 0.987 15 F HN 0.288 nan 8.300 nan 0.000 0.475 16 H N 0.252 119.448 119.070 0.210 0.000 2.389 16 H HA -0.137 4.419 4.556 0.000 0.000 0.299 16 H C 2.343 177.600 175.328 -0.118 0.000 1.081 16 H CA 1.568 57.620 56.048 0.006 0.000 1.345 16 H CB -0.423 29.401 29.762 0.103 0.000 1.393 16 H HN 0.332 nan 8.280 nan 0.000 0.520 17 K N 0.566 120.967 120.400 0.002 0.000 2.063 17 K HA -0.156 4.164 4.320 0.000 0.000 0.208 17 K C 1.593 177.976 176.600 -0.362 0.000 1.048 17 K CA 1.488 57.659 56.287 -0.193 0.000 0.928 17 K CB -0.090 32.253 32.500 -0.260 0.000 0.713 17 K HN 0.110 nan 8.250 nan 0.000 0.442 18 F N -0.267 119.567 119.950 -0.193 0.000 2.664 18 F HA 0.149 4.676 4.527 0.000 0.000 0.296 18 F C 2.128 177.731 175.800 -0.328 0.000 1.125 18 F CA 0.487 58.349 58.000 -0.230 0.000 1.444 18 F CB 0.120 38.984 39.000 -0.227 0.000 1.114 18 F HN 0.080 nan 8.300 nan 0.000 0.576 19 A N 0.120 122.745 122.820 -0.325 0.000 2.030 19 A HA 0.461 4.781 4.320 0.000 0.000 0.215 19 A C 1.741 179.163 177.584 -0.270 0.000 1.164 19 A CA 0.809 52.591 52.037 -0.425 0.000 0.697 19 A CB -1.055 17.504 19.000 -0.735 0.000 0.827 19 A HN 0.429 nan 8.150 nan 0.000 0.457 20 G N -0.162 108.523 108.800 -0.191 0.000 2.749 20 G HA2 -0.290 3.670 3.960 0.000 0.000 0.242 20 G HA3 -0.290 3.670 3.960 0.000 0.000 0.242 20 G C 0.212 175.043 174.900 -0.116 0.000 1.364 20 G CA 0.116 45.130 45.100 -0.144 0.000 0.888 20 G HN 0.285 nan 8.290 nan 0.000 0.566 21 D N 0.626 120.964 120.400 -0.103 0.000 2.228 21 D HA -0.162 4.478 4.640 0.000 0.000 0.203 21 D C 2.345 178.591 176.300 -0.089 0.000 0.988 21 D CA 1.717 55.670 54.000 -0.078 0.000 0.864 21 D CB -0.060 40.698 40.800 -0.069 0.000 0.928 21 D HN 0.758 nan 8.370 nan 0.000 0.469 22 K N 0.463 120.756 120.400 -0.179 0.000 2.288 22 K HA 0.038 4.358 4.320 0.000 0.000 0.201 22 K C 1.411 177.896 176.600 -0.190 0.000 1.048 22 K CA 0.921 57.059 56.287 -0.248 0.000 0.956 22 K CB -0.195 31.942 32.500 -0.604 0.000 0.746 22 K HN 0.034 nan 8.250 nan 0.000 0.461 23 G N 1.742 110.458 108.800 -0.141 0.000 2.246 23 G HA2 -0.283 3.677 3.960 0.000 0.000 0.273 23 G HA3 -0.283 3.677 3.960 0.000 0.000 0.273 23 G C -0.404 174.596 174.900 0.167 0.000 1.055 23 G CA 0.794 45.933 45.100 0.066 0.000 0.851 23 G HN 0.651 nan 8.290 nan 0.000 0.500 24 Y N -3.351 116.962 120.300 0.021 0.000 2.624 24 Y HA 0.742 5.292 4.550 0.000 0.000 0.334 24 Y C -0.761 175.100 175.900 -0.065 0.000 1.155 24 Y CA -2.384 55.764 58.100 0.080 0.000 1.046 24 Y CB 0.903 39.434 38.460 0.119 0.000 1.316 24 Y HN 0.143 nan 8.280 nan 0.000 0.457 25 L N 2.954 124.313 121.223 0.226 0.000 2.317 25 L HA 0.708 5.048 4.340 0.000 0.000 0.281 25 L C 0.297 177.295 176.870 0.213 0.000 1.024 25 L CA -0.821 54.068 54.840 0.082 0.000 0.810 25 L CB 2.147 44.216 42.059 0.016 0.000 1.240 25 L HN 0.960 nan 8.230 nan 0.000 0.427 26 T N -1.931 112.708 114.554 0.142 0.000 2.912 26 T HA 0.230 4.580 4.350 0.000 0.000 0.280 26 T C 0.925 175.674 174.700 0.082 0.000 0.989 26 T CA -0.780 61.407 62.100 0.143 0.000 0.995 26 T CB 1.721 70.660 68.868 0.118 0.000 1.077 26 T HN 0.619 nan 8.240 nan 0.000 0.531 27 K N 0.547 120.988 120.400 0.069 0.000 2.074 27 K HA -0.194 4.126 4.320 0.000 0.000 0.209 27 K C 2.190 178.815 176.600 0.041 0.000 1.048 27 K CA 1.991 58.309 56.287 0.052 0.000 0.926 27 K CB -0.121 32.406 32.500 0.044 0.000 0.713 27 K HN 0.775 nan 8.250 nan 0.000 0.444 28 E N 0.389 120.613 120.200 0.040 0.000 2.150 28 E HA -0.197 4.153 4.350 0.000 0.000 0.193 28 E C 1.201 177.819 176.600 0.030 0.000 0.985 28 E CA 1.094 57.514 56.400 0.033 0.000 0.814 28 E CB -0.229 29.490 29.700 0.032 0.000 0.752 28 E HN 0.427 nan 8.360 nan 0.000 0.466 29 D N 1.537 121.953 120.400 0.026 0.000 2.123 29 D HA -0.038 4.602 4.640 0.000 0.000 0.200 29 D C 2.224 178.506 176.300 -0.031 0.000 0.976 29 D CA 0.317 54.330 54.000 0.021 0.000 0.831 29 D CB -0.260 40.538 40.800 -0.004 0.000 0.974 29 D HN 0.115 nan 8.370 nan 0.000 0.469 30 L N 0.897 122.109 121.223 -0.019 0.000 2.013 30 L HA -0.224 4.116 4.340 0.000 0.000 0.212 30 L C 2.673 179.531 176.870 -0.020 0.000 1.073 30 L CA 1.371 56.200 54.840 -0.018 0.000 0.753 30 L CB -0.109 41.973 42.059 0.039 0.000 0.890 30 L HN -0.011 nan 8.230 nan 0.000 0.432 31 R N -0.713 119.790 120.500 0.005 0.000 2.073 31 R HA -0.162 4.178 4.340 0.000 0.000 0.234 31 R C 2.083 178.377 176.300 -0.010 0.000 1.134 31 R CA 1.945 58.054 56.100 0.015 0.000 0.952 31 R CB -0.211 30.105 30.300 0.027 0.000 0.850 31 R HN 0.267 nan 8.270 nan 0.000 0.433 32 V N 1.534 121.439 119.914 -0.016 0.000 2.427 32 V HA -0.230 3.890 4.120 0.000 0.000 0.248 32 V C 2.301 178.282 176.094 -0.189 0.000 1.051 32 V CA 1.394 63.691 62.300 -0.005 0.000 1.048 32 V CB -0.596 31.294 31.823 0.110 0.000 0.666 32 V HN 0.355 nan 8.190 nan 0.000 0.456 33 L N -0.147 120.795 121.223 -0.468 0.000 1.989 33 L HA -0.170 4.170 4.340 0.000 0.000 0.211 33 L C 2.277 178.894 176.870 -0.422 0.000 1.071 33 L CA 2.123 56.389 54.840 -0.957 0.000 0.749 33 L CB -0.723 40.852 42.059 -0.806 0.000 0.890 33 L HN 0.227 nan 8.230 nan 0.000 0.431 34 M N -0.907 118.628 119.600 -0.108 0.000 2.159 34 M HA -0.204 4.276 4.480 0.000 0.000 0.263 34 M C 2.060 178.405 176.300 0.074 0.000 1.063 34 M CA 1.817 57.188 55.300 0.119 0.000 1.110 34 M CB -0.420 32.310 32.600 0.216 0.000 1.374 34 M HN 0.346 nan 8.290 nan 0.000 0.411 35 E N -0.031 120.180 120.200 0.017 0.000 2.150 35 E HA -0.179 4.171 4.350 0.000 0.000 0.193 35 E C 1.945 178.551 176.600 0.010 0.000 0.985 35 E CA 1.000 57.417 56.400 0.030 0.000 0.814 35 E CB 0.061 29.777 29.700 0.027 0.000 0.752 35 E HN 0.324 nan 8.360 nan 0.000 0.466 36 K N 0.365 120.743 120.400 -0.037 0.000 2.067 36 K HA -0.017 4.303 4.320 0.000 0.000 0.203 36 K C 1.748 178.305 176.600 -0.072 0.000 1.048 36 K CA 0.815 57.095 56.287 -0.011 0.000 0.954 36 K CB 0.457 33.001 32.500 0.073 0.000 0.737 36 K HN -0.098 nan 8.250 nan 0.000 0.444 37 E N -0.900 119.165 120.200 -0.225 0.000 2.472 37 E HA 0.069 4.419 4.350 0.000 0.000 0.196 37 E C -0.377 175.869 176.600 -0.590 0.000 1.033 37 E CA 0.337 56.488 56.400 -0.414 0.000 0.886 37 E CB 0.591 29.913 29.700 -0.630 0.000 0.944 37 E HN 0.147 nan 8.360 nan 0.000 0.492 38 F N 0.766 120.727 119.950 0.018 0.000 2.623 38 F HA 0.265 4.792 4.527 0.000 0.000 0.361 38 F C -1.674 174.179 175.800 0.087 0.000 1.469 38 F CA -2.432 55.599 58.000 0.053 0.000 1.126 38 F CB 1.018 40.048 39.000 0.050 0.000 1.221 38 F HN -0.119 nan 8.300 nan 0.000 0.536 39 P HA -0.123 nan 4.420 nan 0.000 0.214 39 P C 2.009 179.378 177.300 0.116 0.000 1.162 39 P CA 1.865 65.032 63.100 0.112 0.000 0.879 39 P CB 0.164 31.901 31.700 0.061 0.000 0.786 40 G N -0.108 108.765 108.800 0.121 0.000 2.574 40 G HA2 -0.328 3.632 3.960 0.000 0.000 0.220 40 G HA3 -0.328 3.632 3.960 0.000 0.000 0.220 40 G C 1.458 176.419 174.900 0.103 0.000 1.173 40 G CA 1.011 46.165 45.100 0.091 0.000 0.772 40 G HN 0.270 nan 8.290 nan 0.000 0.585 41 F N 0.231 120.195 119.950 0.023 0.000 2.259 41 F HA 0.157 4.684 4.527 0.000 0.000 0.298 41 F C 2.196 177.987 175.800 -0.015 0.000 1.088 41 F CA 0.646 58.630 58.000 -0.027 0.000 1.358 41 F CB -0.008 38.946 39.000 -0.077 0.000 1.040 41 F HN 0.052 nan 8.300 nan 0.000 0.505 42 L N 0.489 121.725 121.223 0.021 0.000 2.179 42 L HA -0.077 4.263 4.340 0.000 0.000 0.208 42 L C 2.309 179.102 176.870 -0.127 0.000 1.096 42 L CA 1.395 56.184 54.840 -0.085 0.000 0.779 42 L CB -0.898 41.199 42.059 0.063 0.000 0.922 42 L HN 0.124 nan 8.230 nan 0.000 0.443 43 E N -0.866 119.289 120.200 -0.075 0.000 2.208 43 E HA -0.122 4.228 4.350 0.000 0.000 0.193 43 E C 1.614 178.146 176.600 -0.113 0.000 0.988 43 E CA 0.936 57.292 56.400 -0.073 0.000 0.828 43 E CB -0.407 29.271 29.700 -0.036 0.000 0.763 43 E HN 0.632 nan 8.360 nan 0.000 0.478 44 N N 0.632 119.235 118.700 -0.161 0.000 2.290 44 N HA -0.091 4.649 4.740 0.000 0.000 0.179 44 N C 0.858 176.236 175.510 -0.220 0.000 1.016 44 N CA 0.227 53.173 53.050 -0.173 0.000 0.871 44 N CB 0.212 38.598 38.487 -0.168 0.000 0.987 44 N HN 0.027 nan 8.380 nan 0.000 0.431 45 Q N 1.393 120.979 119.800 -0.356 0.000 2.509 45 Q HA 0.131 4.471 4.340 0.000 0.000 0.236 45 Q C -0.931 174.913 176.000 -0.259 0.000 1.073 45 Q CA -0.451 55.148 55.803 -0.339 0.000 0.867 45 Q CB 0.496 28.910 28.738 -0.540 0.000 1.181 45 Q HN -0.204 nan 8.270 nan 0.000 0.526 46 K N 3.264 123.569 120.400 -0.157 0.000 2.751 46 K HA 0.078 4.398 4.320 0.000 0.000 0.252 46 K C -1.042 175.510 176.600 -0.080 0.000 1.277 46 K CA -0.041 56.180 56.287 -0.110 0.000 1.226 46 K CB -0.349 32.104 32.500 -0.079 0.000 1.658 46 K HN 0.633 nan 8.250 nan 0.000 0.303 47 D N 0.944 121.293 120.400 -0.084 0.000 2.168 47 D HA 0.210 4.850 4.640 0.000 0.000 0.246 47 D C -1.436 174.842 176.300 -0.037 0.000 1.050 47 D CA -2.112 51.858 54.000 -0.050 0.000 0.857 47 D CB 1.623 42.399 40.800 -0.041 0.000 1.169 47 D HN 0.027 nan 8.370 nan 0.000 0.453 48 P HA -0.075 nan 4.420 nan 0.000 0.219 48 P C 0.949 178.247 177.300 -0.003 0.000 1.146 48 P CA 0.835 63.927 63.100 -0.013 0.000 0.808 48 P CB 0.353 32.048 31.700 -0.009 0.000 0.779 49 L N -1.364 119.858 121.223 -0.001 0.000 2.791 49 L HA 0.320 4.660 4.340 0.000 0.000 0.239 49 L C 2.233 179.115 176.870 0.020 0.000 1.203 49 L CA -0.236 54.611 54.840 0.010 0.000 1.002 49 L CB -0.504 41.560 42.059 0.009 0.000 1.295 49 L HN -0.140 nan 8.230 nan 0.000 0.504 50 A N 0.536 123.368 122.820 0.020 0.000 1.859 50 A HA -0.196 4.124 4.320 0.000 0.000 0.217 50 A C 2.229 179.864 177.584 0.084 0.000 1.198 50 A CA 2.291 54.359 52.037 0.051 0.000 0.629 50 A CB -0.729 18.291 19.000 0.034 0.000 0.830 50 A HN 0.194 nan 8.150 nan 0.000 0.446 51 V N 0.784 120.747 119.914 0.080 0.000 2.392 51 V HA -0.286 3.834 4.120 0.000 0.000 0.249 51 V C 2.098 178.225 176.094 0.054 0.000 1.059 51 V CA 2.307 64.653 62.300 0.076 0.000 1.051 51 V CB -0.886 30.977 31.823 0.067 0.000 0.658 51 V HN 0.548 nan 8.190 nan 0.000 0.455 52 D N -0.248 120.177 120.400 0.042 0.000 2.178 52 D HA -0.144 4.496 4.640 0.000 0.000 0.202 52 D C 2.198 178.517 176.300 0.031 0.000 0.974 52 D CA 1.104 55.123 54.000 0.032 0.000 0.841 52 D CB 0.061 40.876 40.800 0.025 0.000 0.953 52 D HN 0.343 nan 8.370 nan 0.000 0.478 53 K N 0.397 120.817 120.400 0.034 0.000 2.167 53 K HA 0.059 4.379 4.320 0.000 0.000 0.203 53 K C 2.054 178.672 176.600 0.030 0.000 1.052 53 K CA 0.149 56.454 56.287 0.030 0.000 0.956 53 K CB 0.019 32.538 32.500 0.031 0.000 0.735 53 K HN 0.061 nan 8.250 nan 0.000 0.451 54 I N -0.002 120.591 120.570 0.039 0.000 2.286 54 I HA -0.238 3.932 4.170 0.000 0.000 0.245 54 I C 2.170 178.299 176.117 0.021 0.000 1.104 54 I CA 0.846 62.159 61.300 0.020 0.000 1.397 54 I CB -0.045 37.963 38.000 0.013 0.000 1.072 54 I HN 0.176 nan 8.210 nan 0.000 0.417 55 M N 0.979 120.599 119.600 0.034 0.000 2.108 55 M HA -0.253 4.227 4.480 0.000 0.000 0.261 55 M C 2.100 178.416 176.300 0.027 0.000 1.066 55 M CA 1.915 57.237 55.300 0.037 0.000 1.107 55 M CB -0.288 32.336 32.600 0.040 0.000 1.356 55 M HN -0.056 nan 8.290 nan 0.000 0.406 56 K N 0.057 120.470 120.400 0.022 0.000 2.097 56 K HA -0.130 4.190 4.320 0.000 0.000 0.205 56 K C 1.608 178.215 176.600 0.011 0.000 1.050 56 K CA 1.869 58.166 56.287 0.016 0.000 0.938 56 K CB -0.484 32.024 32.500 0.013 0.000 0.718 56 K HN 0.413 nan 8.250 nan 0.000 0.442 57 D N 0.388 120.793 120.400 0.008 0.000 2.097 57 D HA -0.141 4.499 4.640 0.000 0.000 0.195 57 D C 1.844 178.144 176.300 -0.000 0.000 0.989 57 D CA 1.290 55.290 54.000 -0.001 0.000 0.827 57 D CB 0.034 40.827 40.800 -0.011 0.000 0.966 57 D HN 0.243 nan 8.370 nan 0.000 0.456 58 L N 0.303 121.530 121.223 0.007 0.000 2.217 58 L HA -0.087 4.253 4.340 0.000 0.000 0.211 58 L C 0.916 177.803 176.870 0.028 0.000 1.107 58 L CA 0.447 55.298 54.840 0.019 0.000 0.783 58 L CB -0.028 42.055 42.059 0.040 0.000 0.919 58 L HN -0.141 nan 8.230 nan 0.000 0.442 59 D N 0.065 120.480 120.400 0.025 0.000 2.619 59 D HA 0.056 4.696 4.640 0.000 0.000 0.224 59 D C 1.167 177.473 176.300 0.011 0.000 1.133 59 D CA -0.096 53.916 54.000 0.021 0.000 1.017 59 D CB 0.655 41.466 40.800 0.019 0.000 1.077 59 D HN 0.206 nan 8.370 nan 0.000 0.503 60 Q N 0.280 120.086 119.800 0.011 0.000 2.170 60 Q HA -0.090 4.250 4.340 0.000 0.000 0.203 60 Q C 1.780 177.782 176.000 0.003 0.000 0.976 60 Q CA 1.119 56.926 55.803 0.006 0.000 0.858 60 Q CB -0.253 28.489 28.738 0.007 0.000 0.907 60 Q HN 0.409 nan 8.270 nan 0.000 0.433 61 C N 0.209 119.509 119.300 0.001 0.000 2.576 61 C HA 0.242 4.702 4.460 0.000 0.000 0.267 61 C C 0.186 175.171 174.990 -0.009 0.000 1.364 61 C CA -0.552 58.463 59.018 -0.005 0.000 1.723 61 C CB -1.057 26.677 27.740 -0.010 0.000 1.778 61 C HN 0.501 nan 8.230 nan 0.000 0.572 62 R N 1.374 121.871 120.500 -0.006 0.000 3.264 62 R HA -0.176 4.164 4.340 0.000 0.000 0.251 62 R C -0.071 176.221 176.300 -0.013 0.000 0.971 62 R CA 1.153 57.250 56.100 -0.005 0.000 0.658 62 R CB -1.863 28.435 30.300 -0.003 0.000 1.095 62 R HN 0.811 nan 8.270 nan 0.000 0.443 63 D N -2.123 118.262 120.400 -0.024 0.000 2.582 63 D HA 0.198 4.838 4.640 0.000 0.000 0.246 63 D C 1.011 177.278 176.300 -0.054 0.000 1.334 63 D CA 0.213 54.188 54.000 -0.043 0.000 0.805 63 D CB -0.019 40.743 40.800 -0.064 0.000 1.087 63 D HN 0.313 nan 8.370 nan 0.000 0.499 64 G N 1.032 109.816 108.800 -0.026 0.000 2.212 64 G HA2 -0.331 3.629 3.960 0.000 0.000 0.267 64 G HA3 -0.331 3.629 3.960 0.000 0.000 0.267 64 G C -0.052 174.839 174.900 -0.015 0.000 1.002 64 G CA 0.505 45.602 45.100 -0.005 0.000 0.729 64 G HN 0.457 nan 8.290 nan 0.000 0.517 65 K N 0.027 120.384 120.400 -0.072 0.000 2.450 65 K HA 0.514 4.834 4.320 0.000 0.000 0.257 65 K C -0.382 176.241 176.600 0.037 0.000 0.953 65 K CA -0.819 55.400 56.287 -0.115 0.000 0.844 65 K CB 2.740 34.918 32.500 -0.538 0.000 1.103 65 K HN 0.002 nan 8.250 nan 0.000 0.429 66 V N 2.998 123.014 119.914 0.171 0.000 2.334 66 V HA 0.209 4.329 4.120 0.000 0.000 0.267 66 V C 0.846 177.152 176.094 0.354 0.000 1.040 66 V CA -0.595 61.834 62.300 0.216 0.000 0.866 66 V CB 0.900 32.849 31.823 0.210 0.000 1.019 66 V HN 0.907 nan 8.190 nan 0.000 0.468 67 G N 2.210 111.182 108.800 0.287 0.000 2.634 67 G HA2 0.223 4.184 3.960 0.000 0.000 0.255 67 G HA3 0.223 4.184 3.960 0.000 0.000 0.255 67 G C 0.412 175.437 174.900 0.207 0.000 1.205 67 G CA -0.247 45.047 45.100 0.322 0.000 0.884 67 G HN 0.602 nan 8.290 nan 0.000 0.549 68 F N -0.313 119.545 119.950 -0.154 0.000 2.102 68 F HA -0.124 4.403 4.527 0.000 0.000 0.298 68 F C 2.836 178.585 175.800 -0.086 0.000 1.105 68 F CA 2.336 59.999 58.000 -0.561 0.000 1.239 68 F CB -0.179 38.472 39.000 -0.581 0.000 0.991 68 F HN 0.602 nan 8.300 nan 0.000 0.474 69 Q N -0.067 119.744 119.800 0.018 0.000 2.014 69 Q HA -0.225 4.115 4.340 0.000 0.000 0.207 69 Q C 2.330 178.315 176.000 -0.026 0.000 0.993 69 Q CA 2.777 58.578 55.803 -0.004 0.000 0.850 69 Q CB -0.385 28.386 28.738 0.056 0.000 0.916 69 Q HN 0.411 nan 8.270 nan 0.000 0.417 70 S N 0.183 115.897 115.700 0.024 0.000 2.370 70 S HA -0.160 4.310 4.470 0.000 0.000 0.226 70 S C 1.449 176.065 174.600 0.026 0.000 1.033 70 S CA 1.162 59.380 58.200 0.030 0.000 1.011 70 S CB -0.563 62.679 63.200 0.070 0.000 0.852 70 S HN 0.504 nan 8.310 nan 0.000 0.457 71 F N 1.766 121.633 119.950 -0.139 0.000 2.120 71 F HA -0.142 4.385 4.527 0.000 0.000 0.300 71 F C 1.802 177.430 175.800 -0.287 0.000 1.095 71 F CA 0.969 58.865 58.000 -0.174 0.000 1.249 71 F CB -0.791 38.085 39.000 -0.206 0.000 0.995 71 F HN 0.188 nan 8.300 nan 0.000 0.480 72 F N 0.513 120.065 119.950 -0.663 0.000 2.202 72 F HA -0.221 4.306 4.527 0.000 0.000 0.301 72 F C 2.670 178.207 175.800 -0.440 0.000 1.082 72 F CA 1.878 59.463 58.000 -0.692 0.000 1.313 72 F CB -0.772 37.873 39.000 -0.591 0.000 1.024 72 F HN -0.055 nan 8.300 nan 0.000 0.495 73 S N 0.114 115.691 115.700 -0.205 0.000 2.370 73 S HA -0.200 4.270 4.470 0.000 0.000 0.226 73 S C 1.898 176.318 174.600 -0.299 0.000 1.033 73 S CA 1.298 59.389 58.200 -0.181 0.000 1.011 73 S CB -0.599 62.537 63.200 -0.108 0.000 0.852 73 S HN 0.353 nan 8.310 nan 0.000 0.457 74 L N 2.024 123.029 121.223 -0.363 0.000 1.994 74 L HA -0.026 4.314 4.340 0.000 0.000 0.208 74 L C 1.899 178.416 176.870 -0.587 0.000 1.071 74 L CA 1.688 56.271 54.840 -0.428 0.000 0.745 74 L CB -0.766 41.074 42.059 -0.366 0.000 0.892 74 L HN 0.301 nan 8.230 nan 0.000 0.431 75 I N -0.284 119.831 120.570 -0.758 0.000 2.208 75 I HA -0.336 3.834 4.170 0.000 0.000 0.245 75 I C 2.612 178.368 176.117 -0.602 0.000 1.097 75 I CA 1.259 62.092 61.300 -0.777 0.000 1.363 75 I CB -0.748 36.588 38.000 -1.107 0.000 1.051 75 I HN 0.409 nan 8.210 nan 0.000 0.413 76 A N 1.086 123.573 122.820 -0.556 0.000 1.851 76 A HA -0.168 4.152 4.320 0.000 0.000 0.216 76 A C 2.478 179.914 177.584 -0.246 0.000 1.195 76 A CA 2.113 53.962 52.037 -0.314 0.000 0.622 76 A CB -1.615 17.275 19.000 -0.183 0.000 0.831 76 A HN 0.451 nan 8.150 nan 0.000 0.444 77 G N -0.136 108.506 108.800 -0.262 0.000 2.529 77 G HA2 -0.253 3.707 3.960 0.000 0.000 0.219 77 G HA3 -0.253 3.707 3.960 0.000 0.000 0.219 77 G C 1.555 176.310 174.900 -0.243 0.000 1.177 77 G CA 1.270 46.236 45.100 -0.224 0.000 0.773 77 G HN 0.452 nan 8.290 nan 0.000 0.573 78 L N 0.259 121.267 121.223 -0.359 0.000 2.141 78 L HA -0.039 4.301 4.340 0.000 0.000 0.209 78 L C 3.138 179.878 176.870 -0.217 0.000 1.094 78 L CA 1.396 56.025 54.840 -0.351 0.000 0.763 78 L CB -0.671 41.039 42.059 -0.581 0.000 0.908 78 L HN 0.186 nan 8.230 nan 0.000 0.437 79 T N 0.089 114.516 114.554 -0.212 0.000 2.812 79 T HA -0.058 4.292 4.350 0.000 0.000 0.264 79 T C 1.965 176.623 174.700 -0.070 0.000 1.042 79 T CA 1.047 63.070 62.100 -0.128 0.000 1.140 79 T CB -0.076 68.713 68.868 -0.133 0.000 0.870 79 T HN 0.175 nan 8.240 nan 0.000 0.445 80 I N 1.358 121.885 120.570 -0.073 0.000 2.226 80 I HA -0.171 3.999 4.170 0.000 0.000 0.245 80 I C 2.895 179.014 176.117 0.003 0.000 1.100 80 I CA 1.141 62.424 61.300 -0.028 0.000 1.374 80 I CB -0.419 37.556 38.000 -0.040 0.000 1.057 80 I HN 0.200 nan 8.210 nan 0.000 0.413 81 A N -0.477 122.333 122.820 -0.016 0.000 1.969 81 A HA -0.250 4.070 4.320 0.000 0.000 0.218 81 A C 2.497 180.127 177.584 0.076 0.000 1.169 81 A CA 1.557 53.610 52.037 0.027 0.000 0.635 81 A CB -1.190 17.814 19.000 0.006 0.000 0.810 81 A HN 0.614 nan 8.150 nan 0.000 0.445 82 C N 0.271 119.598 119.300 0.045 0.000 2.425 82 C HA -0.095 4.365 4.460 0.000 0.000 0.277 82 C C 2.571 177.668 174.990 0.179 0.000 1.280 82 C CA 1.368 60.443 59.018 0.095 0.000 1.744 82 C CB -1.556 26.201 27.740 0.027 0.000 1.989 82 C HN 0.737 nan 8.230 nan 0.000 0.491 83 N N 0.056 118.832 118.700 0.127 0.000 2.171 83 N HA -0.135 4.605 4.740 0.000 0.000 0.184 83 N C 1.188 176.817 175.510 0.198 0.000 1.021 83 N CA 1.523 54.676 53.050 0.172 0.000 0.854 83 N CB -0.355 38.194 38.487 0.104 0.000 0.994 83 N HN 0.496 nan 8.380 nan 0.000 0.426 84 D N 0.193 120.680 120.400 0.144 0.000 2.092 84 D HA -0.189 4.451 4.640 0.000 0.000 0.193 84 D C 1.663 178.053 176.300 0.150 0.000 0.994 84 D CA 0.969 55.040 54.000 0.119 0.000 0.828 84 D CB -0.660 40.196 40.800 0.093 0.000 0.963 84 D HN 0.365 nan 8.370 nan 0.000 0.450 85 Y N 0.390 120.744 120.300 0.089 0.000 2.128 85 Y HA -0.278 4.272 4.550 0.000 0.000 0.284 85 Y C 2.227 178.214 175.900 0.145 0.000 1.154 85 Y CA 1.508 59.668 58.100 0.100 0.000 1.149 85 Y CB -0.635 37.880 38.460 0.091 0.000 0.976 85 Y HN -0.053 nan 8.280 nan 0.000 0.505 86 F N 0.353 120.341 119.950 0.064 0.000 2.069 86 F HA -0.232 4.295 4.527 0.000 0.000 0.298 86 F C 2.501 178.279 175.800 -0.037 0.000 1.113 86 F CA 2.367 60.358 58.000 -0.016 0.000 1.214 86 F CB -1.089 37.940 39.000 0.049 0.000 0.978 86 F HN 0.009 nan 8.300 nan 0.000 0.474 87 V N -1.339 118.537 119.914 -0.062 0.000 2.255 87 V HA -0.244 3.876 4.120 0.000 0.000 0.247 87 V C 2.166 178.151 176.094 -0.181 0.000 1.051 87 V CA 2.006 64.211 62.300 -0.159 0.000 1.018 87 V CB -1.769 30.037 31.823 -0.029 0.000 0.641 87 V HN 0.209 nan 8.190 nan 0.000 0.445 88 V N 0.866 120.699 119.914 -0.134 0.000 2.453 88 V HA -0.323 3.797 4.120 0.000 0.000 0.252 88 V C 2.540 178.512 176.094 -0.202 0.000 1.068 88 V CA 2.705 64.918 62.300 -0.144 0.000 1.070 88 V CB -1.306 30.454 31.823 -0.104 0.000 0.664 88 V HN 0.834 nan 8.190 nan 0.000 0.461 89 H N -0.673 118.160 119.070 -0.395 0.000 2.312 89 H HA -0.074 4.482 4.556 0.000 0.000 0.299 89 H C 1.229 176.386 175.328 -0.286 0.000 1.051 89 H CA 1.146 56.972 56.048 -0.370 0.000 1.227 89 H CB -0.306 29.206 29.762 -0.416 0.000 1.389 89 H HN 0.265 nan 8.280 nan 0.000 0.524 90 M N 1.418 120.865 119.600 -0.255 0.000 2.198 90 M HA -0.210 4.270 4.480 0.000 0.000 0.561 90 M C -0.459 175.704 176.300 -0.230 0.000 1.329 90 M CA 1.354 56.503 55.300 -0.252 0.000 0.671 90 M CB -0.533 31.916 32.600 -0.252 0.000 1.882 90 M HN 0.606 nan 8.290 nan 0.000 0.559 91 K N 2.449 122.712 120.400 -0.229 0.000 2.842 91 K HA 0.729 5.049 4.320 0.000 0.000 0.293 91 K C -1.491 175.013 176.600 -0.161 0.000 1.068 91 K CA -1.001 55.170 56.287 -0.193 0.000 0.827 91 K CB 0.980 33.341 32.500 -0.233 0.000 1.524 91 K HN 0.633 nan 8.250 nan 0.000 0.368 92 Q N 0.000 119.727 119.800 -0.122 0.000 2.315 92 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 92 Q CA 0.000 55.750 55.803 -0.089 0.000 1.022 92 Q CB 0.000 28.700 28.738 -0.064 0.000 1.108 92 Q HN 0.000 nan 8.270 nan 0.000 0.481