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 2oqd_1_A DATA FIRST_RESID 1 DATA SEQUENCE DLWQFGQMIL KETGXKLPFP YYTTYGcYcG WGGQGQPKDA TDRccFVHDc DATA SEQUENCE cYGKLTXXNX cXXXXXKPKT DRYSYSRENG VIIcGEGTXP cEKQIcEcDK DATA SEQUENCE AAAVcFRENL RTYKKRYMAY PDXVLcKKPA EKc 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.464 176.300 0.273 0.000 2.045 1 D CA 0.000 54.091 54.000 0.151 0.000 0.868 1 D CB 0.000 40.886 40.800 0.143 0.000 0.688 2 L N -0.783 120.629 121.223 0.315 0.000 2.191 2 L HA 0.009 4.560 4.340 0.351 0.000 0.212 2 L C 2.128 179.189 176.870 0.319 0.000 1.103 2 L CA 1.085 56.162 54.840 0.394 0.000 0.769 2 L CB -0.375 41.897 42.059 0.355 0.000 0.908 2 L HN 0.500 nan 8.230 nan 0.000 0.438 3 W N 1.489 122.875 121.300 0.143 0.000 2.355 3 W HA -0.239 4.624 4.660 0.338 0.000 0.309 3 W C 2.582 179.166 176.519 0.108 0.000 1.206 3 W CA 1.679 59.084 57.345 0.098 0.000 1.284 3 W CB -0.217 29.278 29.460 0.059 0.000 1.145 3 W HN 0.120 nan 8.180 nan 0.000 0.502 4 Q N -0.940 118.746 119.800 -0.191 0.000 2.119 4 Q HA -0.208 4.342 4.340 0.351 0.000 0.201 4 Q C 2.206 178.149 176.000 -0.094 0.000 0.972 4 Q CA 1.587 57.198 55.803 -0.321 0.000 0.847 4 Q CB -0.914 27.658 28.738 -0.277 0.000 0.903 4 Q HN 0.336 nan 8.270 nan 0.000 0.433 5 F N 1.515 121.437 119.950 -0.047 0.000 2.161 5 F HA -0.078 4.665 4.527 0.361 0.000 0.300 5 F C 1.941 177.683 175.800 -0.097 0.000 1.089 5 F CA 1.568 59.556 58.000 -0.019 0.000 1.282 5 F CB -0.795 38.258 39.000 0.088 0.000 1.010 5 F HN -0.000 nan 8.300 nan 0.000 0.485 6 G N -0.270 108.390 108.800 -0.233 0.000 2.414 6 G HA2 -0.235 3.936 3.960 0.351 0.000 0.215 6 G HA3 -0.235 3.936 3.960 0.351 0.000 0.215 6 G C 1.491 176.203 174.900 -0.312 0.000 1.188 6 G CA 0.693 45.598 45.100 -0.326 0.000 0.783 6 G HN 0.475 nan 8.290 nan 0.000 0.537 7 Q N -0.279 119.287 119.800 -0.391 0.000 2.096 7 Q HA -0.079 4.472 4.340 0.351 0.000 0.204 7 Q C 2.691 178.596 176.000 -0.158 0.000 0.982 7 Q CA 1.444 57.071 55.803 -0.293 0.000 0.850 7 Q CB -0.309 28.208 28.738 -0.368 0.000 0.901 7 Q HN 0.466 nan 8.270 nan 0.000 0.422 8 M N 0.306 119.804 119.600 -0.170 0.000 2.065 8 M HA -0.201 4.489 4.480 0.351 0.000 0.259 8 M C 2.286 178.503 176.300 -0.137 0.000 1.069 8 M CA 1.524 56.747 55.300 -0.128 0.000 1.110 8 M CB -0.553 31.964 32.600 -0.139 0.000 1.328 8 M HN 0.225 nan 8.290 nan 0.000 0.405 9 I N 0.347 120.771 120.570 -0.244 0.000 2.113 9 I HA -0.353 4.028 4.170 0.351 0.000 0.242 9 I C 2.533 178.559 176.117 -0.151 0.000 1.064 9 I CA 1.439 62.596 61.300 -0.239 0.000 1.320 9 I CB -0.670 37.079 38.000 -0.417 0.000 1.028 9 I HN 0.302 nan 8.210 nan 0.000 0.406 10 L N 1.031 122.176 121.223 -0.130 0.000 2.017 10 L HA -0.216 4.335 4.340 0.351 0.000 0.208 10 L C 2.457 179.291 176.870 -0.061 0.000 1.073 10 L CA 1.929 56.721 54.840 -0.080 0.000 0.745 10 L CB -0.612 41.408 42.059 -0.065 0.000 0.894 10 L HN 0.073 nan 8.230 nan 0.000 0.432 11 K N -0.767 119.604 120.400 -0.048 0.000 2.103 11 K HA -0.150 4.381 4.320 0.351 0.000 0.207 11 K C 1.960 178.546 176.600 -0.022 0.000 1.048 11 K CA 1.480 57.757 56.287 -0.018 0.000 0.930 11 K CB -0.093 32.421 32.500 0.023 0.000 0.716 11 K HN 0.392 nan 8.250 nan 0.000 0.444 12 E N -0.501 119.677 120.200 -0.037 0.000 2.166 12 E HA -0.049 4.511 4.350 0.351 0.000 0.192 12 E C 2.004 178.582 176.600 -0.037 0.000 0.967 12 E CA 1.384 57.765 56.400 -0.033 0.000 0.840 12 E CB 0.345 30.021 29.700 -0.040 0.000 0.795 12 E HN 0.416 nan 8.360 nan 0.000 0.470 13 T N -2.382 112.140 114.554 -0.053 0.000 3.014 13 T HA 0.353 4.914 4.350 0.351 0.000 0.250 13 T C 1.077 175.721 174.700 -0.093 0.000 1.060 13 T CA 0.637 62.704 62.100 -0.055 0.000 1.040 13 T CB 0.554 69.406 68.868 -0.027 0.000 0.971 13 T HN 0.241 nan 8.240 nan 0.000 0.497 17 L N 3.695 124.945 121.223 0.044 0.000 2.439 17 L HA 0.143 4.694 4.340 0.351 0.000 0.269 17 L C -1.277 175.695 176.870 0.170 0.000 1.179 17 L CA -1.606 53.296 54.840 0.104 0.000 0.828 17 L CB 0.560 42.713 42.059 0.156 0.000 1.106 17 L HN 0.455 nan 8.230 nan 0.000 0.467 18 P HA -0.231 nan 4.420 nan 0.000 0.214 18 P C 0.013 177.417 177.300 0.173 0.000 1.163 18 P CA 1.295 64.471 63.100 0.127 0.000 0.889 18 P CB 0.041 31.758 31.700 0.028 0.000 0.790 19 F N 1.614 121.607 119.950 0.072 0.000 2.420 19 F HA 0.317 4.896 4.527 0.086 0.000 0.352 19 F C -1.658 174.136 175.800 -0.009 0.000 1.108 19 F CA -2.563 55.457 58.000 0.033 0.000 1.162 19 F CB 1.026 40.048 39.000 0.036 0.000 1.118 19 F HN -0.085 nan 8.300 nan 0.000 0.510 20 P HA -0.001 nan 4.420 nan 0.000 0.264 20 P C 0.943 177.903 177.300 -0.567 0.000 1.259 20 P CA 0.645 62.986 63.100 -1.264 0.000 0.841 20 P CB -0.029 30.753 31.700 -1.530 0.000 1.232 21 Y N -0.743 119.372 120.300 -0.309 0.000 2.181 21 Y HA -0.207 4.553 4.550 0.350 0.000 0.284 21 Y C 1.892 177.479 175.900 -0.522 0.000 1.179 21 Y CA 1.723 59.604 58.100 -0.365 0.000 1.179 21 Y CB -1.017 37.081 38.460 -0.604 0.000 0.973 21 Y HN -0.010 nan 8.280 nan 0.000 0.519 22 Y N -2.254 118.046 120.300 0.000 0.000 2.664 22 Y HA -0.008 4.733 4.550 0.318 0.000 0.278 22 Y C 2.568 178.494 175.900 0.043 0.000 1.130 22 Y CA 0.803 58.826 58.100 -0.129 0.000 1.260 22 Y CB -0.734 37.392 38.460 -0.556 0.000 1.369 22 Y HN 0.066 nan 8.280 nan 0.000 0.499 23 T N -2.495 112.182 114.554 0.205 0.000 2.915 23 T HA -0.138 4.423 4.350 0.351 0.000 0.269 23 T C 1.502 176.347 174.700 0.241 0.000 1.071 23 T CA 1.693 63.941 62.100 0.247 0.000 1.132 23 T CB -0.809 68.237 68.868 0.295 0.000 0.878 23 T HN 0.351 nan 8.240 nan 0.000 0.479 24 T N -2.087 112.574 114.554 0.179 0.000 3.176 24 T HA 0.285 4.845 4.350 0.351 0.000 0.263 24 T C -0.105 174.705 174.700 0.182 0.000 1.021 24 T CA -0.903 61.295 62.100 0.163 0.000 0.905 24 T CB -0.836 68.079 68.868 0.078 0.000 1.057 24 T HN 0.439 nan 8.240 nan 0.000 0.558 25 Y N 2.391 122.741 120.300 0.084 0.000 2.359 25 Y HA 0.460 5.212 4.550 0.336 0.000 0.334 25 Y C 1.300 177.250 175.900 0.085 0.000 1.058 25 Y CA 0.911 59.052 58.100 0.069 0.000 1.244 25 Y CB 0.086 38.578 38.460 0.054 0.000 1.187 25 Y HN 0.627 nan 8.280 nan 0.000 0.510 26 G N 3.090 111.682 108.800 -0.347 0.000 2.564 26 G HA2 -0.326 3.844 3.960 0.351 0.000 0.273 26 G HA3 -0.326 3.844 3.960 0.351 0.000 0.273 26 G C 0.580 175.397 174.900 -0.138 0.000 1.242 26 G CA -0.007 44.805 45.100 -0.479 0.000 0.951 26 G HN 0.800 nan 8.290 nan 0.000 0.564 27 c N -1.347 117.217 118.600 -0.060 0.000 3.070 27 c HA 0.504 5.285 4.570 0.351 0.000 0.280 27 c C 1.693 176.023 174.090 0.399 0.000 1.264 27 c CA 1.127 57.565 56.329 0.182 0.000 1.690 27 c CB -0.805 41.751 42.510 0.077 0.000 2.049 27 c HN 0.527 nan 8.230 nan 0.000 0.636 28 Y N -0.997 119.435 120.300 0.220 0.000 2.736 28 Y HA 0.100 4.859 4.550 0.350 0.000 0.272 28 Y C 2.363 178.423 175.900 0.268 0.000 1.118 28 Y CA 0.940 59.180 58.100 0.233 0.000 1.248 28 Y CB -0.335 38.251 38.460 0.210 0.000 1.437 28 Y HN 0.177 nan 8.280 nan 0.000 0.481 29 c N 0.252 119.174 118.600 0.536 0.000 2.462 29 c HA -0.021 4.760 4.570 0.351 0.000 0.278 29 c C 2.560 176.841 174.090 0.317 0.000 1.253 29 c CA 1.675 58.285 56.329 0.467 0.000 1.713 29 c CB -1.475 41.342 42.510 0.511 0.000 2.049 29 c HN 0.761 nan 8.230 nan 0.000 0.477 30 G N -2.811 106.178 108.800 0.315 0.000 3.233 30 G HA2 0.072 4.243 3.960 0.351 0.000 0.227 30 G HA3 0.072 4.243 3.960 0.351 0.000 0.227 30 G C 0.475 175.568 174.900 0.321 0.000 1.175 30 G CA 0.067 45.332 45.100 0.275 0.000 0.781 30 G HN 0.637 nan 8.290 nan 0.000 0.542 31 W N 0.330 121.659 121.300 0.049 0.000 1.641 31 W HA 0.403 5.264 4.660 0.335 0.000 0.294 31 W C 1.051 177.538 176.519 -0.054 0.000 0.886 31 W CA -1.206 56.146 57.345 0.011 0.000 2.194 31 W CB 0.122 29.593 29.460 0.018 0.000 1.139 31 W HN 0.310 nan 8.180 nan 0.000 0.502 32 G N 1.192 109.944 108.800 -0.080 0.000 2.225 32 G HA2 -0.040 4.131 3.960 0.351 0.000 0.267 32 G HA3 -0.040 4.131 3.960 0.351 0.000 0.267 32 G C 1.260 175.894 174.900 -0.442 0.000 1.024 32 G CA 0.910 45.871 45.100 -0.231 0.000 0.784 32 G HN 1.599 nan 8.290 nan 0.000 0.507 33 G N -1.539 106.824 108.800 -0.728 0.000 2.160 33 G HA2 -0.308 3.863 3.960 0.351 0.000 0.251 33 G HA3 -0.308 3.863 3.960 0.351 0.000 0.251 33 G C 0.778 175.302 174.900 -0.628 0.000 1.008 33 G CA 1.327 45.611 45.100 -1.359 0.000 0.724 33 G HN 0.978 nan 8.290 nan 0.000 0.514 34 Q N -0.700 118.723 119.800 -0.629 0.000 2.408 34 Q HA 0.373 4.923 4.340 0.351 0.000 0.205 34 Q C 1.526 177.278 176.000 -0.415 0.000 0.919 34 Q CA 0.621 55.936 55.803 -0.813 0.000 0.932 34 Q CB 0.745 28.367 28.738 -1.860 0.000 1.058 34 Q HN 0.616 nan 8.270 nan 0.000 0.517 35 G N -0.409 108.480 108.800 0.148 0.000 2.537 35 G HA2 0.298 4.468 3.960 0.351 0.000 0.308 35 G HA3 0.298 4.468 3.960 0.351 0.000 0.308 35 G C -1.090 173.986 174.900 0.293 0.000 1.237 35 G CA -0.519 44.855 45.100 0.457 0.000 0.968 35 G HN -0.193 nan 8.290 nan 0.000 0.481 36 Q N 0.417 120.318 119.800 0.168 0.000 2.300 36 Q HA 0.191 4.741 4.340 0.351 0.000 0.280 36 Q C -2.070 173.947 176.000 0.028 0.000 1.033 36 Q CA -1.607 54.223 55.803 0.045 0.000 0.903 36 Q CB 0.841 29.568 28.738 -0.019 0.000 1.195 36 Q HN 0.139 nan 8.270 nan 0.000 0.386 37 P HA -0.097 nan 4.420 nan 0.000 0.266 37 P C 0.141 177.393 177.300 -0.079 0.000 1.186 37 P CA 0.531 63.628 63.100 -0.005 0.000 0.767 37 P CB 0.569 32.205 31.700 -0.107 0.000 0.820 38 K N 1.275 121.597 120.400 -0.130 0.000 2.334 38 K HA 0.058 4.588 4.320 0.351 0.000 0.195 38 K C 0.327 176.866 176.600 -0.101 0.000 1.045 38 K CA 0.803 56.923 56.287 -0.278 0.000 1.004 38 K CB 0.165 32.205 32.500 -0.766 0.000 0.837 38 K HN 0.642 nan 8.250 nan 0.000 0.510 39 D N -2.328 118.095 120.400 0.037 0.000 2.851 39 D HA 0.156 5.006 4.640 0.351 0.000 0.339 39 D C 0.570 176.965 176.300 0.158 0.000 1.347 39 D CA -0.194 53.883 54.000 0.129 0.000 0.888 39 D CB 0.138 41.086 40.800 0.246 0.000 1.431 39 D HN -0.159 nan 8.370 nan 0.000 0.509 40 A N 0.148 123.063 122.820 0.158 0.000 1.859 40 A HA -0.189 4.342 4.320 0.351 0.000 0.218 40 A C 2.046 179.755 177.584 0.208 0.000 1.209 40 A CA 3.438 55.563 52.037 0.147 0.000 0.639 40 A CB -1.726 17.350 19.000 0.127 0.000 0.835 40 A HN 0.657 nan 8.150 nan 0.000 0.450 41 T N -0.277 114.441 114.554 0.274 0.000 2.624 41 T HA -0.223 4.338 4.350 0.351 0.000 0.268 41 T C 1.720 176.677 174.700 0.428 0.000 1.041 41 T CA 1.930 64.240 62.100 0.351 0.000 1.159 41 T CB -0.577 68.374 68.868 0.139 0.000 0.863 41 T HN 0.535 nan 8.240 nan 0.000 0.434 42 D N 0.366 121.033 120.400 0.445 0.000 2.123 42 D HA -0.055 4.796 4.640 0.351 0.000 0.196 42 D C 2.413 178.881 176.300 0.279 0.000 0.992 42 D CA 0.942 55.198 54.000 0.427 0.000 0.833 42 D CB -0.180 40.805 40.800 0.308 0.000 0.954 42 D HN 0.231 nan 8.370 nan 0.000 0.455 43 R N -0.375 120.226 120.500 0.168 0.000 2.120 43 R HA -0.099 4.452 4.340 0.351 0.000 0.234 43 R C 2.455 178.824 176.300 0.115 0.000 1.123 43 R CA 0.910 57.066 56.100 0.094 0.000 0.975 43 R CB -0.424 29.915 30.300 0.064 0.000 0.866 43 R HN 0.318 nan 8.270 nan 0.000 0.446 44 c N -0.555 118.118 118.600 0.122 0.000 2.413 44 c HA -0.154 4.626 4.570 0.351 0.000 0.277 44 c C 2.843 176.946 174.090 0.021 0.000 1.265 44 c CA 0.249 56.558 56.329 -0.033 0.000 1.752 44 c CB -0.981 41.346 42.510 -0.305 0.000 1.998 44 c HN 0.606 nan 8.230 nan 0.000 0.489 45 c N 0.093 118.848 118.600 0.259 0.000 2.435 45 c HA -0.095 4.685 4.570 0.351 0.000 0.279 45 c C 2.428 176.633 174.090 0.192 0.000 1.321 45 c CA 0.848 57.406 56.329 0.382 0.000 1.752 45 c CB -1.647 41.270 42.510 0.679 0.000 1.959 45 c HN 0.698 nan 8.230 nan 0.000 0.500 46 F N 1.700 121.409 119.950 -0.402 0.000 2.113 46 F HA -0.110 4.624 4.527 0.346 0.000 0.297 46 F C 2.183 177.823 175.800 -0.266 0.000 1.103 46 F CA 1.657 59.198 58.000 -0.765 0.000 1.248 46 F CB -0.658 37.800 39.000 -0.904 0.000 0.999 46 F HN 0.021 nan 8.300 nan 0.000 0.475 47 V N 0.697 120.424 119.914 -0.312 0.000 2.407 47 V HA -0.333 3.997 4.120 0.351 0.000 0.248 47 V C 2.602 178.502 176.094 -0.325 0.000 1.055 47 V CA 2.334 64.420 62.300 -0.356 0.000 1.049 47 V CB -1.102 30.626 31.823 -0.158 0.000 0.662 47 V HN 0.557 nan 8.190 nan 0.000 0.455 48 H N -0.210 118.658 119.070 -0.336 0.000 2.353 48 H HA -0.169 4.600 4.556 0.355 0.000 0.300 48 H C 2.055 177.089 175.328 -0.490 0.000 1.090 48 H CA 1.842 57.617 56.048 -0.456 0.000 1.327 48 H CB 0.175 29.660 29.762 -0.462 0.000 1.383 48 H HN 0.397 nan 8.280 nan 0.000 0.508 49 D N -0.201 119.998 120.400 -0.335 0.000 2.183 49 D HA -0.096 4.754 4.640 0.351 0.000 0.203 49 D C 2.444 178.594 176.300 -0.251 0.000 0.969 49 D CA 0.658 54.516 54.000 -0.236 0.000 0.842 49 D CB -0.496 40.346 40.800 0.071 0.000 0.957 49 D HN 0.354 nan 8.370 nan 0.000 0.484 50 c N -0.044 118.330 118.600 -0.377 0.000 2.440 50 c HA -0.107 4.674 4.570 0.351 0.000 0.278 50 c C 3.001 176.945 174.090 -0.242 0.000 1.295 50 c CA 0.044 56.168 56.329 -0.343 0.000 1.738 50 c CB -0.906 41.295 42.510 -0.515 0.000 1.987 50 c HN 0.475 nan 8.230 nan 0.000 0.492 51 c N -0.220 118.205 118.600 -0.291 0.000 2.453 51 c HA -0.109 4.671 4.570 0.351 0.000 0.277 51 c C 2.667 176.705 174.090 -0.087 0.000 1.262 51 c CA 0.992 57.193 56.329 -0.213 0.000 1.718 51 c CB -1.455 40.888 42.510 -0.278 0.000 2.031 51 c HN 0.641 nan 8.230 nan 0.000 0.480 52 Y N 1.473 121.564 120.300 -0.347 0.000 2.181 52 Y HA 0.046 4.803 4.550 0.346 0.000 0.288 52 Y C 2.726 178.521 175.900 -0.174 0.000 1.146 52 Y CA 1.198 59.135 58.100 -0.272 0.000 1.164 52 Y CB -1.583 36.690 38.460 -0.312 0.000 0.982 52 Y HN 0.420 nan 8.280 nan 0.000 0.515 53 G N 0.028 108.833 108.800 0.008 0.000 2.545 53 G HA2 -0.309 3.862 3.960 0.351 0.000 0.222 53 G HA3 -0.309 3.862 3.960 0.351 0.000 0.222 53 G C 1.770 176.646 174.900 -0.040 0.000 1.126 53 G CA 1.120 46.203 45.100 -0.028 0.000 0.754 53 G HN 0.349 nan 8.290 nan 0.000 0.583 54 K N -0.300 120.069 120.400 -0.052 0.000 2.366 54 K HA 0.165 4.695 4.320 0.351 0.000 0.198 54 K C 0.937 177.508 176.600 -0.048 0.000 1.044 54 K CA 0.092 56.348 56.287 -0.052 0.000 0.973 54 K CB 0.013 32.476 32.500 -0.061 0.000 0.767 54 K HN 0.297 nan 8.250 nan 0.000 0.475 55 L N 2.977 124.169 121.223 -0.052 0.000 2.796 55 L HA 0.068 4.619 4.340 0.351 0.000 0.235 55 L C 0.644 177.474 176.870 -0.067 0.000 1.344 55 L CA -0.606 54.194 54.840 -0.067 0.000 1.245 55 L CB -0.717 41.283 42.059 -0.098 0.000 1.556 55 L HN 0.151 nan 8.230 nan 0.000 0.423 68 P HA -0.247 nan 4.420 nan 0.000 0.217 68 P C 0.536 177.588 177.300 -0.414 0.000 1.148 68 P CA 1.285 64.026 63.100 -0.599 0.000 0.828 68 P CB 0.315 31.127 31.700 -1.480 0.000 0.783 69 K N -0.896 119.358 120.400 -0.243 0.000 2.305 69 K HA 0.015 4.546 4.320 0.351 0.000 0.199 69 K C 1.608 178.241 176.600 0.056 0.000 1.047 69 K CA 1.669 57.956 56.287 -0.000 0.000 0.976 69 K CB -0.161 32.379 32.500 0.066 0.000 0.765 69 K HN 0.301 nan 8.250 nan 0.000 0.474 70 T N -2.472 112.090 114.554 0.014 0.000 3.043 70 T HA 0.047 4.608 4.350 0.351 0.000 0.272 70 T C -0.055 174.666 174.700 0.035 0.000 0.990 70 T CA -0.492 61.632 62.100 0.040 0.000 0.897 70 T CB 0.217 69.101 68.868 0.027 0.000 1.111 70 T HN -0.145 nan 8.240 nan 0.000 0.529 71 D N 2.258 122.676 120.400 0.030 0.000 2.249 71 D HA 0.472 5.322 4.640 0.351 0.000 0.246 71 D C 0.158 176.502 176.300 0.072 0.000 1.114 71 D CA -0.266 53.762 54.000 0.046 0.000 0.854 71 D CB 1.084 41.907 40.800 0.038 0.000 1.132 71 D HN 0.488 nan 8.370 nan 0.000 0.461 72 R N 3.125 123.652 120.500 0.045 0.000 2.234 72 R HA 0.475 5.025 4.340 0.351 0.000 0.324 72 R C -0.465 175.863 176.300 0.047 0.000 1.054 72 R CA -0.354 55.739 56.100 -0.012 0.000 0.912 72 R CB -0.427 29.886 30.300 0.022 0.000 1.030 72 R HN 0.606 nan 8.270 nan 0.000 0.455 73 Y N -0.585 119.808 120.300 0.156 0.000 2.679 73 Y HA 0.808 5.566 4.550 0.347 0.000 0.331 73 Y C 0.565 176.582 175.900 0.195 0.000 1.183 73 Y CA -1.579 56.606 58.100 0.141 0.000 1.290 73 Y CB 1.089 39.618 38.460 0.116 0.000 1.489 73 Y HN 0.467 nan 8.280 nan 0.000 0.583 74 S N 0.565 116.569 115.700 0.506 0.000 2.519 74 S HA 0.672 5.352 4.470 0.351 0.000 0.309 74 S C -1.663 173.223 174.600 0.477 0.000 1.100 74 S CA -0.492 57.924 58.200 0.360 0.000 1.059 74 S CB -0.119 63.200 63.200 0.198 0.000 1.008 74 S HN 0.781 nan 8.310 nan 0.000 0.478 75 Y N 1.050 121.495 120.300 0.241 0.000 2.625 75 Y HA 0.823 5.584 4.550 0.352 0.000 0.338 75 Y C -0.789 175.178 175.900 0.111 0.000 1.123 75 Y CA -1.166 57.039 58.100 0.175 0.000 1.046 75 Y CB 1.090 39.682 38.460 0.221 0.000 1.299 75 Y HN 0.434 nan 8.280 nan 0.000 0.464 76 S N 1.108 116.844 115.700 0.059 0.000 2.532 76 S HA 0.522 5.203 4.470 0.351 0.000 0.299 76 S C -0.573 174.073 174.600 0.076 0.000 1.105 76 S CA -0.869 57.282 58.200 -0.082 0.000 1.018 76 S CB 1.124 64.309 63.200 -0.025 0.000 1.021 76 S HN 0.843 nan 8.310 nan 0.000 0.483 77 R N 2.326 122.837 120.500 0.019 0.000 2.700 77 R HA 0.301 4.852 4.340 0.351 0.000 0.399 77 R C 1.511 177.829 176.300 0.031 0.000 1.115 77 R CA 0.638 56.793 56.100 0.092 0.000 1.058 77 R CB -0.374 30.029 30.300 0.171 0.000 1.389 77 R HN 0.785 nan 8.270 nan 0.000 0.582 78 E N 0.605 120.807 120.200 0.004 0.000 2.118 78 E HA -0.169 4.392 4.350 0.351 0.000 0.195 78 E C 0.765 177.369 176.600 0.007 0.000 0.992 78 E CA 1.452 57.850 56.400 -0.002 0.000 0.804 78 E CB -0.346 29.348 29.700 -0.009 0.000 0.741 78 E HN 0.360 nan 8.360 nan 0.000 0.458 79 N N -0.350 118.358 118.700 0.013 0.000 2.376 79 N HA 0.321 5.271 4.740 0.351 0.000 0.249 79 N C 0.941 176.461 175.510 0.016 0.000 1.140 79 N CA 0.601 53.659 53.050 0.012 0.000 0.870 79 N CB 0.826 39.320 38.487 0.011 0.000 1.124 79 N HN 0.553 nan 8.380 nan 0.000 0.505 80 G N -0.309 108.503 108.800 0.021 0.000 2.168 80 G HA2 -0.267 3.904 3.960 0.351 0.000 0.263 80 G HA3 -0.267 3.904 3.960 0.351 0.000 0.263 80 G C -0.168 174.747 174.900 0.025 0.000 0.977 80 G CA 0.367 45.479 45.100 0.021 0.000 0.659 80 G HN 0.265 nan 8.290 nan 0.000 0.533 81 V N 0.806 120.740 119.914 0.034 0.000 2.638 81 V HA 0.552 4.882 4.120 0.351 0.000 0.306 81 V C 0.453 176.584 176.094 0.062 0.000 1.052 81 V CA -0.987 61.333 62.300 0.034 0.000 0.885 81 V CB 1.922 33.759 31.823 0.023 0.000 0.999 81 V HN 0.285 nan 8.190 nan 0.000 0.424 82 I N 5.856 126.467 120.570 0.068 0.000 2.452 82 I HA 0.218 4.598 4.170 0.351 0.000 0.287 82 I C -0.493 175.686 176.117 0.102 0.000 1.079 82 I CA 0.363 61.738 61.300 0.125 0.000 1.387 82 I CB 0.447 38.488 38.000 0.069 0.000 1.404 82 I HN 0.306 nan 8.210 nan 0.000 0.522 83 I N 6.696 127.357 120.570 0.152 0.000 2.410 83 I HA 0.185 4.566 4.170 0.351 0.000 0.286 83 I C -0.196 176.015 176.117 0.156 0.000 1.009 83 I CA -0.621 60.742 61.300 0.104 0.000 1.111 83 I CB 1.194 39.238 38.000 0.074 0.000 1.262 83 I HN 0.508 nan 8.210 nan 0.000 0.443 84 c N 5.810 124.468 118.600 0.098 0.000 2.648 84 c HA 0.496 5.277 4.570 0.351 0.000 0.415 84 c C 1.447 175.597 174.090 0.101 0.000 1.366 84 c CA 0.018 56.406 56.329 0.097 0.000 1.756 84 c CB -0.178 42.313 42.510 -0.031 0.000 2.549 84 c HN 0.999 nan 8.230 nan 0.000 0.597 85 G N 2.824 111.712 108.800 0.147 0.000 2.630 85 G HA2 0.393 4.563 3.960 0.351 0.000 0.223 85 G HA3 0.393 4.563 3.960 0.351 0.000 0.223 85 G C -0.209 174.737 174.900 0.077 0.000 1.434 85 G CA -0.153 45.006 45.100 0.099 0.000 1.057 85 G HN 0.680 nan 8.290 nan 0.000 0.570 86 E N -0.461 119.779 120.200 0.067 0.000 2.392 86 E HA 0.542 5.102 4.350 0.351 0.000 0.256 86 E C 0.480 177.125 176.600 0.074 0.000 1.145 86 E CA 0.482 56.915 56.400 0.055 0.000 0.929 86 E CB 1.040 30.765 29.700 0.042 0.000 0.998 86 E HN 0.877 nan 8.360 nan 0.000 0.442 87 G N -0.386 108.450 108.800 0.059 0.000 2.327 87 G HA2 0.180 4.351 3.960 0.351 0.000 0.291 87 G HA3 0.180 4.351 3.960 0.351 0.000 0.291 87 G C -0.274 174.653 174.900 0.045 0.000 1.290 87 G CA -0.187 44.953 45.100 0.067 0.000 0.857 87 G HN 0.573 nan 8.290 nan 0.000 0.520 91 c N 0.936 119.529 118.600 -0.011 0.000 2.388 91 c HA -0.143 4.637 4.570 0.351 0.000 0.277 91 c C 2.394 176.476 174.090 -0.014 0.000 1.210 91 c CA 1.779 58.096 56.329 -0.021 0.000 1.743 91 c CB -0.765 41.735 42.510 -0.016 0.000 2.047 91 c HN 0.443 nan 8.230 nan 0.000 0.458 92 E N 0.204 120.422 120.200 0.029 0.000 2.049 92 E HA -0.257 4.303 4.350 0.351 0.000 0.198 92 E C 2.245 178.839 176.600 -0.010 0.000 1.007 92 E CA 1.446 57.899 56.400 0.088 0.000 0.809 92 E CB -0.194 29.590 29.700 0.141 0.000 0.749 92 E HN 0.594 nan 8.360 nan 0.000 0.450 93 K N -0.135 120.253 120.400 -0.019 0.000 2.063 93 K HA -0.231 4.300 4.320 0.351 0.000 0.208 93 K C 2.637 179.166 176.600 -0.119 0.000 1.048 93 K CA 1.785 58.033 56.287 -0.066 0.000 0.928 93 K CB -0.245 32.238 32.500 -0.028 0.000 0.713 93 K HN 0.168 nan 8.250 nan 0.000 0.442 94 Q N 1.217 120.964 119.800 -0.089 0.000 2.079 94 Q HA -0.086 4.464 4.340 0.351 0.000 0.200 94 Q C 2.004 177.938 176.000 -0.110 0.000 0.974 94 Q CA 1.558 57.307 55.803 -0.089 0.000 0.840 94 Q CB -0.818 27.881 28.738 -0.064 0.000 0.898 94 Q HN 0.367 nan 8.270 nan 0.000 0.430 95 I N 0.212 120.713 120.570 -0.114 0.000 2.163 95 I HA -0.283 4.097 4.170 0.351 0.000 0.243 95 I C 2.838 178.826 176.117 -0.214 0.000 1.085 95 I CA 1.365 62.605 61.300 -0.099 0.000 1.347 95 I CB -0.380 37.584 38.000 -0.059 0.000 1.044 95 I HN 0.637 nan 8.210 nan 0.000 0.408 96 c N 0.904 119.173 118.600 -0.552 0.000 2.429 96 c HA -0.173 4.608 4.570 0.351 0.000 0.277 96 c C 2.801 176.629 174.090 -0.437 0.000 1.262 96 c CA 1.317 57.046 56.329 -1.001 0.000 1.733 96 c CB -0.803 41.038 42.510 -1.116 0.000 2.010 96 c HN 0.451 nan 8.230 nan 0.000 0.483 97 E N 0.104 120.144 120.200 -0.265 0.000 2.085 97 E HA -0.148 4.413 4.350 0.351 0.000 0.194 97 E C 2.231 178.748 176.600 -0.138 0.000 0.994 97 E CA 1.672 57.973 56.400 -0.164 0.000 0.801 97 E CB -0.769 28.859 29.700 -0.120 0.000 0.743 97 E HN 0.760 nan 8.360 nan 0.000 0.453 98 c N 0.779 119.308 118.600 -0.118 0.000 2.413 98 c HA -0.151 4.629 4.570 0.351 0.000 0.277 98 c C 2.208 176.253 174.090 -0.076 0.000 1.228 98 c CA 1.039 57.306 56.329 -0.103 0.000 1.731 98 c CB -0.954 41.511 42.510 -0.075 0.000 2.042 98 c HN 0.471 nan 8.230 nan 0.000 0.468 99 D N 0.379 120.746 120.400 -0.056 0.000 2.149 99 D HA -0.140 4.710 4.640 0.351 0.000 0.198 99 D C 2.143 178.428 176.300 -0.026 0.000 0.990 99 D CA 1.165 55.121 54.000 -0.073 0.000 0.839 99 D CB -0.488 40.381 40.800 0.115 0.000 0.948 99 D HN 0.575 nan 8.370 nan 0.000 0.460 100 K N 0.695 121.031 120.400 -0.107 0.000 2.026 100 K HA -0.092 4.438 4.320 0.351 0.000 0.208 100 K C 2.032 178.570 176.600 -0.103 0.000 1.048 100 K CA 1.350 57.572 56.287 -0.108 0.000 0.929 100 K CB -0.086 32.341 32.500 -0.121 0.000 0.713 100 K HN 0.016 nan 8.250 nan 0.000 0.439 101 A N 0.973 123.724 122.820 -0.115 0.000 1.940 101 A HA -0.110 4.421 4.320 0.351 0.000 0.219 101 A C 2.292 179.761 177.584 -0.191 0.000 1.176 101 A CA 1.933 53.892 52.037 -0.131 0.000 0.631 101 A CB -0.720 18.206 19.000 -0.123 0.000 0.814 101 A HN 0.528 nan 8.150 nan 0.000 0.446 102 A N -0.417 122.278 122.820 -0.209 0.000 1.929 102 A HA 0.296 4.827 4.320 0.351 0.000 0.216 102 A C 2.472 179.686 177.584 -0.617 0.000 1.176 102 A CA 1.702 53.488 52.037 -0.419 0.000 0.628 102 A CB -0.876 17.860 19.000 -0.440 0.000 0.816 102 A HN 0.949 nan 8.150 nan 0.000 0.444 103 A N -0.325 122.353 122.820 -0.238 0.000 1.873 103 A HA 0.011 4.541 4.320 0.351 0.000 0.215 103 A C 2.178 179.661 177.584 -0.168 0.000 1.186 103 A CA 1.705 53.639 52.037 -0.172 0.000 0.616 103 A CB -1.024 17.938 19.000 -0.063 0.000 0.823 103 A HN 0.398 nan 8.150 nan 0.000 0.442 104 V N -0.762 119.067 119.914 -0.142 0.000 2.380 104 V HA -0.349 3.981 4.120 0.351 0.000 0.251 104 V C 2.684 178.708 176.094 -0.117 0.000 1.063 104 V CA 2.011 64.249 62.300 -0.103 0.000 1.055 104 V CB -1.336 30.434 31.823 -0.088 0.000 0.657 104 V HN 0.811 nan 8.190 nan 0.000 0.455 105 c N -0.280 118.195 118.600 -0.208 0.000 2.436 105 c HA -0.164 4.617 4.570 0.351 0.000 0.277 105 c C 2.551 176.564 174.090 -0.130 0.000 1.241 105 c CA 0.817 57.027 56.329 -0.197 0.000 1.721 105 c CB -1.168 41.169 42.510 -0.289 0.000 2.043 105 c HN 0.534 nan 8.230 nan 0.000 0.472 106 F N 1.437 121.314 119.950 -0.122 0.000 2.063 106 F HA -0.132 4.616 4.527 0.369 0.000 0.298 106 F C 2.631 178.390 175.800 -0.068 0.000 1.109 106 F CA 2.110 60.005 58.000 -0.174 0.000 1.212 106 F CB -1.359 37.284 39.000 -0.595 0.000 0.973 106 F HN 0.309 nan 8.300 nan 0.000 0.480 107 R N 0.648 121.208 120.500 0.100 0.000 2.080 107 R HA -0.204 4.346 4.340 0.351 0.000 0.236 107 R C 2.231 178.561 176.300 0.049 0.000 1.137 107 R CA 2.223 58.352 56.100 0.050 0.000 0.943 107 R CB -0.662 29.639 30.300 0.002 0.000 0.846 107 R HN 0.349 nan 8.270 nan 0.000 0.431 108 E N 0.704 120.921 120.200 0.027 0.000 2.463 108 E HA -0.133 4.428 4.350 0.351 0.000 0.201 108 E C 0.825 177.458 176.600 0.055 0.000 1.045 108 E CA 1.369 57.784 56.400 0.025 0.000 0.872 108 E CB -0.421 29.280 29.700 0.002 0.000 0.797 108 E HN 0.501 nan 8.360 nan 0.000 0.538 109 N N -0.902 117.856 118.700 0.098 0.000 2.238 109 N HA 0.206 5.157 4.740 0.351 0.000 0.235 109 N C 1.124 176.739 175.510 0.174 0.000 1.209 109 N CA -0.085 53.046 53.050 0.136 0.000 0.879 109 N CB 0.728 39.316 38.487 0.167 0.000 1.136 109 N HN 0.328 nan 8.380 nan 0.000 0.517 110 L N 0.955 122.260 121.223 0.135 0.000 2.349 110 L HA -0.182 4.369 4.340 0.351 0.000 0.220 110 L C 2.951 179.894 176.870 0.121 0.000 1.130 110 L CA 1.360 56.272 54.840 0.120 0.000 0.791 110 L CB -0.463 41.614 42.059 0.031 0.000 0.918 110 L HN 0.229 nan 8.230 nan 0.000 0.444 111 R N 0.297 120.856 120.500 0.098 0.000 2.092 111 R HA -0.127 4.424 4.340 0.351 0.000 0.231 111 R C 2.114 178.470 176.300 0.094 0.000 1.119 111 R CA 1.899 58.045 56.100 0.077 0.000 0.970 111 R CB -1.850 nan 30.300 nan 0.000 0.864 111 R HN 0.573 nan 8.270 nan 0.000 0.440 112 T N -4.129 110.499 114.554 0.123 0.000 3.134 112 T HA 0.224 4.785 4.350 0.351 0.000 0.260 112 T C 0.353 175.150 174.700 0.162 0.000 1.027 112 T CA -0.484 61.688 62.100 0.120 0.000 0.913 112 T CB -0.656 68.280 68.868 0.112 0.000 1.046 112 T HN 0.447 nan 8.240 nan 0.000 0.553 113 Y N 3.345 123.688 120.300 0.072 0.000 2.721 113 Y HA 0.246 4.998 4.550 0.337 0.000 0.329 113 Y C -0.043 175.915 175.900 0.095 0.000 1.211 113 Y CA -0.076 58.071 58.100 0.079 0.000 1.512 113 Y CB 0.351 38.792 38.460 -0.032 0.000 1.249 113 Y HN 0.081 nan 8.280 nan 0.000 0.549 114 K N 6.956 127.177 120.400 -0.299 0.000 2.425 114 K HA 0.158 4.689 4.320 0.351 0.000 0.259 114 K C 0.586 176.950 176.600 -0.394 0.000 0.978 114 K CA -0.782 55.290 56.287 -0.357 0.000 0.883 114 K CB 1.845 33.904 32.500 -0.734 0.000 1.110 114 K HN 0.642 nan 8.250 nan 0.000 0.436 115 K N 2.532 122.900 120.400 -0.054 0.000 2.144 115 K HA -0.239 4.291 4.320 0.351 0.000 0.209 115 K C 1.773 178.337 176.600 -0.060 0.000 1.047 115 K CA 1.762 58.108 56.287 0.098 0.000 0.927 115 K CB 0.123 32.718 32.500 0.158 0.000 0.716 115 K HN 0.517 nan 8.250 nan 0.000 0.454 116 R N -0.646 119.758 120.500 -0.161 0.000 2.357 116 R HA -0.137 4.414 4.340 0.351 0.000 0.202 116 R C 0.884 177.168 176.300 -0.027 0.000 1.047 116 R CA 1.210 57.240 56.100 -0.116 0.000 1.034 116 R CB -0.326 29.896 30.300 -0.130 0.000 0.875 116 R HN 0.426 nan 8.270 nan 0.000 0.473 117 Y N 0.512 120.637 120.300 -0.292 0.000 2.466 117 Y HA 0.251 5.008 4.550 0.345 0.000 0.272 117 Y C 0.973 176.630 175.900 -0.405 0.000 1.169 117 Y CA -0.849 56.955 58.100 -0.492 0.000 1.285 117 Y CB 0.356 38.046 38.460 -1.282 0.000 1.078 117 Y HN -0.025 nan 8.280 nan 0.000 0.523 118 M N 0.284 119.846 119.600 -0.063 0.000 2.233 118 M HA 0.263 4.953 4.480 0.351 0.000 0.350 118 M C 0.970 177.274 176.300 0.008 0.000 1.176 118 M CA 0.076 55.370 55.300 -0.010 0.000 1.150 118 M CB 0.828 33.412 32.600 -0.027 0.000 1.530 118 M HN 0.263 nan 8.290 nan 0.000 0.459 119 A N 2.919 125.752 122.820 0.022 0.000 2.511 119 A HA -0.242 4.289 4.320 0.351 0.000 0.297 119 A C -0.525 177.060 177.584 0.001 0.000 1.476 119 A CA 0.655 52.703 52.037 0.018 0.000 0.757 119 A CB -2.370 16.626 19.000 -0.007 0.000 1.072 119 A HN 0.790 nan 8.150 nan 0.000 0.413 120 Y N 0.112 120.342 120.300 -0.118 0.000 2.377 120 Y HA 0.449 5.206 4.550 0.345 0.000 0.330 120 Y C -1.889 173.887 175.900 -0.208 0.000 1.108 120 Y CA -1.479 56.526 58.100 -0.159 0.000 1.308 120 Y CB 0.646 38.973 38.460 -0.223 0.000 1.216 120 Y HN 0.349 nan 8.280 nan 0.000 0.518 121 P HA -0.008 nan 4.420 nan 0.000 0.266 121 P C -0.776 176.266 177.300 -0.429 0.000 1.215 121 P CA 0.068 62.912 63.100 -0.427 0.000 0.763 121 P CB 0.451 31.892 31.700 -0.430 0.000 0.806 125 L N 0.680 121.793 121.223 -0.183 0.000 2.591 125 L HA 0.163 4.713 4.340 0.351 0.000 0.228 125 L C 0.609 177.512 176.870 0.054 0.000 1.133 125 L CA 0.310 55.128 54.840 -0.037 0.000 0.880 125 L CB 0.009 42.052 42.059 -0.027 0.000 1.033 125 L HN 0.353 nan 8.230 nan 0.000 0.450 126 c N 1.298 119.860 118.600 -0.063 0.000 2.585 126 c HA 0.200 4.981 4.570 0.351 0.000 0.406 126 c C 0.984 175.100 174.090 0.044 0.000 1.312 126 c CA -0.779 55.525 56.329 -0.042 0.000 1.924 126 c CB 0.021 42.404 42.510 -0.212 0.000 2.578 126 c HN 0.294 nan 8.230 nan 0.000 0.580 127 K N 1.808 122.254 120.400 0.075 0.000 2.098 127 K HA 0.529 5.060 4.320 0.351 0.000 0.257 127 K C 0.249 176.931 176.600 0.137 0.000 0.999 127 K CA -0.348 55.987 56.287 0.080 0.000 0.924 127 K CB 0.424 32.943 32.500 0.031 0.000 1.028 127 K HN 0.666 nan 8.250 nan 0.000 0.466 128 K N 2.087 122.551 120.400 0.108 0.000 2.401 128 K HA 0.153 4.683 4.320 0.351 0.000 0.278 128 K C -2.582 174.058 176.600 0.067 0.000 1.018 128 K CA -1.529 54.821 56.287 0.105 0.000 0.981 128 K CB -0.826 nan 32.500 nan 0.000 0.933 128 K HN 0.332 nan 8.250 nan 0.000 0.477 129 P HA 0.023 nan 4.420 nan 0.000 0.259 129 P C 0.011 177.306 177.300 -0.009 0.000 1.163 129 P CA 0.914 64.034 63.100 0.033 0.000 0.760 129 P CB 0.975 32.723 31.700 0.080 0.000 0.762 130 A N 3.309 126.085 122.820 -0.074 0.000 2.456 130 A HA 0.154 4.685 4.320 0.351 0.000 0.237 130 A C 0.446 177.983 177.584 -0.078 0.000 1.217 130 A CA 0.167 52.169 52.037 -0.058 0.000 0.962 130 A CB 0.130 19.097 19.000 -0.056 0.000 1.079 130 A HN 0.509 nan 8.150 nan 0.000 0.536 131 E N -0.133 119.968 120.200 -0.165 0.000 2.232 131 E HA 0.633 5.194 4.350 0.351 0.000 0.264 131 E C -0.143 176.513 176.600 0.094 0.000 0.973 131 E CA -0.413 55.922 56.400 -0.108 0.000 0.849 131 E CB 1.100 30.620 29.700 -0.301 0.000 1.198 131 E HN 0.207 nan 8.360 nan 0.000 0.407 132 K N 0.503 121.016 120.400 0.189 0.000 2.203 132 K HA 0.443 4.973 4.320 0.351 0.000 0.251 132 K C -0.206 176.552 176.600 0.264 0.000 0.944 132 K CA -0.728 55.692 56.287 0.223 0.000 0.829 132 K CB 0.602 nan 32.500 nan 0.000 1.125 132 K HN 0.668 nan 8.250 nan 0.000 0.430 133 c N 0.000 118.679 118.600 0.132 0.000 2.653 133 c HA 0.000 4.781 4.570 0.351 0.000 0.325 133 c CA 0.000 56.288 56.329 -0.068 0.000 1.963 133 c CB 0.000 42.414 42.510 -0.160 0.000 2.134 133 c HN 0.000 nan 8.230 nan 0.000 0.568