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 2qog_1_A DATA FIRST_RESID 1 DATA SEQUENCE SLLQFNKMIK FETRXKNAVP FYAFYGcYcG WGGQGRPKDA TDRccFVHDc DATA SEQUENCE cYGKLAXXKX cXXXXXNTKW DIYRYSLKSG YITcXGKGTW cKEQIcEcDR DATA SEQUENCE VAAEcLRRSL STYKNEYMFY PDXSRcREPS ETc 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.734 174.600 0.224 0.000 1.055 1 S CA 0.000 58.280 58.200 0.133 0.000 1.107 1 S CB 0.000 63.262 63.200 0.103 0.000 0.593 2 L N 4.527 125.881 121.223 0.219 0.000 2.769 2 L HA 0.303 4.643 4.340 0.000 0.000 0.240 2 L C 1.434 178.471 176.870 0.279 0.000 1.163 2 L CA -0.183 54.871 54.840 0.357 0.000 0.962 2 L CB -0.045 42.271 42.059 0.429 0.000 1.258 2 L HN 0.523 nan 8.230 nan 0.000 0.513 3 L N 0.207 121.531 121.223 0.170 0.000 2.013 3 L HA -0.232 4.108 4.340 0.000 0.000 0.212 3 L C 2.681 179.638 176.870 0.145 0.000 1.073 3 L CA 1.875 56.790 54.840 0.125 0.000 0.753 3 L CB -0.601 41.501 42.059 0.072 0.000 0.890 3 L HN 0.356 nan 8.230 nan 0.000 0.432 4 Q N -2.065 117.810 119.800 0.126 0.000 2.123 4 Q HA -0.154 4.186 4.340 0.000 0.000 0.199 4 Q C 2.227 178.398 176.000 0.285 0.000 0.966 4 Q CA 1.113 57.022 55.803 0.177 0.000 0.845 4 Q CB -0.569 28.062 28.738 -0.177 0.000 0.907 4 Q HN 0.406 nan 8.270 nan 0.000 0.439 5 F N 2.815 122.860 119.950 0.158 0.000 2.113 5 F HA -0.132 4.395 4.527 0.000 0.000 0.297 5 F C 1.696 177.521 175.800 0.043 0.000 1.103 5 F CA 1.059 59.130 58.000 0.118 0.000 1.248 5 F CB -0.436 38.676 39.000 0.186 0.000 0.999 5 F HN 0.075 nan 8.300 nan 0.000 0.475 6 N N 0.875 119.607 118.700 0.053 0.000 2.104 6 N HA -0.195 4.545 4.740 0.000 0.000 0.190 6 N C 1.811 177.305 175.510 -0.028 0.000 1.024 6 N CA 1.584 54.595 53.050 -0.065 0.000 0.853 6 N CB -0.487 38.034 38.487 0.056 0.000 1.008 6 N HN 0.367 nan 8.380 nan 0.000 0.424 7 K N 0.371 120.816 120.400 0.076 0.000 2.097 7 K HA 0.038 4.358 4.320 0.000 0.000 0.206 7 K C 2.128 178.796 176.600 0.114 0.000 1.049 7 K CA 0.943 57.309 56.287 0.131 0.000 0.933 7 K CB -0.090 32.552 32.500 0.237 0.000 0.717 7 K HN 0.164 nan 8.250 nan 0.000 0.442 8 M N 0.283 119.895 119.600 0.019 0.000 2.175 8 M HA -0.140 4.340 4.480 0.000 0.000 0.264 8 M C 2.063 178.332 176.300 -0.052 0.000 1.063 8 M CA 1.484 56.763 55.300 -0.035 0.000 1.119 8 M CB -0.235 32.307 32.600 -0.096 0.000 1.377 8 M HN 0.115 nan 8.290 nan 0.000 0.415 9 I N -0.341 120.080 120.570 -0.247 0.000 2.163 9 I HA -0.283 3.887 4.170 0.000 0.000 0.240 9 I C 2.616 178.633 176.117 -0.166 0.000 1.081 9 I CA 0.956 62.036 61.300 -0.367 0.000 1.353 9 I CB -0.476 37.169 38.000 -0.592 0.000 1.054 9 I HN 0.177 nan 8.210 nan 0.000 0.407 10 K N 1.007 121.367 120.400 -0.066 0.000 2.020 10 K HA -0.254 4.066 4.320 0.000 0.000 0.212 10 K C 2.121 178.733 176.600 0.020 0.000 1.050 10 K CA 1.926 58.207 56.287 -0.009 0.000 0.929 10 K CB -0.843 31.682 32.500 0.041 0.000 0.714 10 K HN 0.224 nan 8.250 nan 0.000 0.443 11 F N 1.986 121.906 119.950 -0.050 0.000 2.171 11 F HA -0.154 4.373 4.527 0.000 0.000 0.300 11 F C 1.967 177.739 175.800 -0.046 0.000 1.090 11 F CA 1.551 59.536 58.000 -0.024 0.000 1.293 11 F CB 0.119 39.133 39.000 0.024 0.000 1.013 11 F HN 0.110 nan 8.300 nan 0.000 0.486 12 E N -0.705 119.412 120.200 -0.139 0.000 2.122 12 E HA -0.074 4.276 4.350 0.000 0.000 0.190 12 E C 2.163 178.626 176.600 -0.228 0.000 0.977 12 E CA 1.639 57.901 56.400 -0.229 0.000 0.820 12 E CB -0.411 29.225 29.700 -0.106 0.000 0.770 12 E HN 0.527 nan 8.360 nan 0.000 0.462 13 T N -2.263 112.176 114.554 -0.191 0.000 3.001 13 T HA 0.238 4.588 4.350 0.000 0.000 0.251 13 T C 0.565 175.162 174.700 -0.172 0.000 1.040 13 T CA -0.319 61.689 62.100 -0.154 0.000 0.985 13 T CB 0.886 69.719 68.868 -0.059 0.000 1.011 13 T HN 0.010 nan 8.240 nan 0.000 0.509 17 N N 0.699 119.286 118.700 -0.189 0.000 2.530 17 N HA 0.167 4.907 4.740 0.000 0.000 0.277 17 N C 0.712 176.332 175.510 0.184 0.000 1.168 17 N CA 0.208 53.279 53.050 0.034 0.000 0.979 17 N CB 1.551 40.099 38.487 0.101 0.000 1.141 17 N HN 0.749 nan 8.380 nan 0.000 0.459 18 A N 2.106 125.033 122.820 0.179 0.000 1.883 18 A HA -0.081 4.239 4.320 0.000 0.000 0.217 18 A C 0.836 178.571 177.584 0.252 0.000 1.186 18 A CA 1.193 53.371 52.037 0.235 0.000 0.624 18 A CB -0.305 18.732 19.000 0.062 0.000 0.822 18 A HN 0.454 nan 8.150 nan 0.000 0.444 19 V N 1.432 121.486 119.914 0.233 0.000 2.432 19 V HA 0.263 4.383 4.120 0.000 0.000 0.275 19 V C -1.542 174.778 176.094 0.376 0.000 1.043 19 V CA -0.595 61.871 62.300 0.278 0.000 0.925 19 V CB 1.366 33.352 31.823 0.270 0.000 0.985 19 V HN 0.454 nan 8.190 nan 0.000 0.466 20 P HA 0.187 nan 4.420 nan 0.000 0.282 20 P C 1.159 178.508 177.300 0.081 0.000 1.327 20 P CA -0.069 63.218 63.100 0.311 0.000 0.949 20 P CB 0.336 32.263 31.700 0.379 0.000 1.445 21 F N -0.561 119.390 119.950 0.001 0.000 2.192 21 F HA -0.150 4.377 4.527 -0.000 0.000 0.301 21 F C 1.727 177.330 175.800 -0.328 0.000 1.079 21 F CA 1.693 59.594 58.000 -0.165 0.000 1.303 21 F CB -1.046 37.678 39.000 -0.460 0.000 1.024 21 F HN -0.054 nan 8.300 nan 0.000 0.494 22 Y N -2.127 118.294 120.300 0.201 0.000 2.526 22 Y HA 0.432 4.982 4.550 0.000 0.000 0.265 22 Y C 2.102 177.941 175.900 -0.101 0.000 1.092 22 Y CA -0.049 58.068 58.100 0.029 0.000 1.277 22 Y CB -0.962 37.445 38.460 -0.089 0.000 1.228 22 Y HN -0.094 nan 8.280 nan 0.000 0.507 23 A N 0.221 122.988 122.820 -0.088 0.000 2.024 23 A HA -0.098 4.222 4.320 0.000 0.000 0.220 23 A C 0.118 177.134 177.584 -0.947 0.000 1.164 23 A CA 1.410 53.109 52.037 -0.562 0.000 0.643 23 A CB -0.959 17.548 19.000 -0.822 0.000 0.806 23 A HN 0.323 nan 8.150 nan 0.000 0.451 24 F N -2.191 117.741 119.950 -0.031 0.000 2.872 24 F HA 0.449 4.976 4.527 0.000 0.000 0.365 24 F C -0.753 174.938 175.800 -0.180 0.000 1.296 24 F CA -0.869 57.045 58.000 -0.144 0.000 1.199 24 F CB 0.442 39.227 39.000 -0.358 0.000 1.687 24 F HN 0.116 nan 8.300 nan 0.000 0.604 25 Y N 1.049 121.319 120.300 -0.049 0.000 2.406 25 Y HA 0.675 5.225 4.550 -0.000 0.000 0.340 25 Y C 0.559 176.426 175.900 -0.054 0.000 0.975 25 Y CA -0.268 57.791 58.100 -0.069 0.000 1.056 25 Y CB 1.630 40.055 38.460 -0.060 0.000 1.210 25 Y HN 0.705 nan 8.280 nan 0.000 0.448 26 G N 2.674 111.239 108.800 -0.392 0.000 2.564 26 G HA2 -0.329 3.631 3.960 0.000 0.000 0.273 26 G HA3 -0.329 3.631 3.960 0.000 0.000 0.273 26 G C 0.662 175.522 174.900 -0.067 0.000 1.242 26 G CA 0.127 44.959 45.100 -0.446 0.000 0.951 26 G HN 0.920 nan 8.290 nan 0.000 0.564 27 c N -1.127 117.457 118.600 -0.027 0.000 2.780 27 c HA 0.470 5.040 4.570 0.000 0.000 0.267 27 c C 1.842 175.753 174.090 -0.298 0.000 1.266 27 c CA 1.249 57.540 56.329 -0.063 0.000 1.709 27 c CB -1.061 41.429 42.510 -0.034 0.000 1.975 27 c HN 0.495 nan 8.230 nan 0.000 0.582 28 Y N -1.666 118.667 120.300 0.056 0.000 2.494 28 Y HA 0.251 4.801 4.550 -0.000 0.000 0.271 28 Y C 1.469 177.319 175.900 -0.084 0.000 1.113 28 Y CA -0.406 57.711 58.100 0.027 0.000 1.240 28 Y CB -0.278 38.243 38.460 0.102 0.000 1.268 28 Y HN 0.041 nan 8.280 nan 0.000 0.510 29 c N 2.104 120.760 118.600 0.094 0.000 2.663 29 c HA 0.461 5.031 4.570 0.000 0.000 0.398 29 c C 1.544 175.574 174.090 -0.100 0.000 1.356 29 c CA 0.985 57.298 56.329 -0.026 0.000 1.629 29 c CB -0.930 41.657 42.510 0.128 0.000 2.402 29 c HN 0.892 nan 8.230 nan 0.000 0.598 30 G N 2.602 111.234 108.800 -0.281 0.000 2.175 30 G HA2 -0.117 3.843 3.960 0.000 0.000 0.182 30 G HA3 -0.117 3.843 3.960 0.000 0.000 0.182 30 G C 0.033 175.080 174.900 0.245 0.000 1.003 30 G CA -0.105 44.963 45.100 -0.053 0.000 0.666 30 G HN 0.801 nan 8.290 nan 0.000 0.506 31 W N -1.685 119.662 121.300 0.078 0.000 3.078 31 W HA -0.039 4.621 4.660 0.000 0.000 0.319 31 W C 1.399 177.942 176.519 0.040 0.000 0.167 31 W CA 1.751 59.137 57.345 0.069 0.000 0.459 31 W CB -1.384 28.109 29.460 0.055 0.000 2.859 31 W HN 2.027 nan 8.180 nan 0.000 0.416 32 G N -0.335 108.634 108.800 0.282 0.000 2.160 32 G HA2 0.048 4.008 3.960 0.000 0.000 0.251 32 G HA3 0.048 4.008 3.960 0.000 0.000 0.251 32 G C 0.397 175.294 174.900 -0.005 0.000 1.008 32 G CA 0.772 45.952 45.100 0.133 0.000 0.724 32 G HN 1.528 nan 8.290 nan 0.000 0.514 33 G N -0.431 108.331 108.800 -0.064 0.000 2.441 33 G HA2 0.629 4.589 3.960 0.000 0.000 0.243 33 G HA3 0.629 4.589 3.960 0.000 0.000 0.243 33 G C 0.042 174.683 174.900 -0.433 0.000 1.281 33 G CA 0.816 45.608 45.100 -0.513 0.000 0.854 33 G HN 1.500 nan 8.290 nan 0.000 0.560 34 Q N 0.651 120.016 119.800 -0.727 0.000 2.578 34 Q HA 0.629 4.969 4.340 0.000 0.000 0.284 34 Q C 0.104 176.068 176.000 -0.060 0.000 0.960 34 Q CA -0.584 55.137 55.803 -0.136 0.000 0.809 34 Q CB 1.071 29.787 28.738 -0.038 0.000 1.462 34 Q HN 2.089 nan 8.270 nan 0.000 0.392 35 G N 0.978 109.880 108.800 0.170 0.000 2.542 35 G HA2 -0.192 3.768 3.960 0.000 0.000 0.235 35 G HA3 -0.192 3.768 3.960 0.000 0.000 0.235 35 G C -1.087 173.971 174.900 0.263 0.000 1.286 35 G CA -0.324 44.867 45.100 0.153 0.000 0.904 35 G HN 0.671 nan 8.290 nan 0.000 0.577 36 R N 1.272 121.867 120.500 0.158 0.000 2.514 36 R HA 0.493 4.833 4.340 0.000 0.000 0.301 36 R C -2.371 173.977 176.300 0.080 0.000 0.962 36 R CA -1.594 54.531 56.100 0.042 0.000 0.882 36 R CB 2.192 32.465 30.300 -0.046 0.000 1.143 36 R HN 0.475 nan 8.270 nan 0.000 0.452 37 P HA -0.009 nan 4.420 nan 0.000 0.268 37 P C 0.253 177.526 177.300 -0.046 0.000 1.204 37 P CA 0.201 63.308 63.100 0.012 0.000 0.768 37 P CB 0.793 32.395 31.700 -0.164 0.000 0.842 38 K N 3.335 123.685 120.400 -0.084 0.000 2.001 38 K HA -0.106 4.214 4.320 0.000 0.000 0.208 38 K C 0.926 177.546 176.600 0.033 0.000 1.048 38 K CA 2.080 58.284 56.287 -0.139 0.000 0.932 38 K CB -0.874 31.278 32.500 -0.579 0.000 0.715 38 K HN 0.821 nan 8.250 nan 0.000 0.437 39 D N -4.133 116.336 120.400 0.114 0.000 2.801 39 D HA 0.568 5.208 4.640 0.000 0.000 0.277 39 D C 1.237 177.591 176.300 0.089 0.000 1.125 39 D CA 0.154 54.229 54.000 0.126 0.000 1.102 39 D CB 0.795 41.704 40.800 0.182 0.000 1.400 39 D HN 0.094 nan 8.370 nan 0.000 0.601 40 A N -0.275 122.586 122.820 0.068 0.000 1.908 40 A HA -0.123 4.197 4.320 0.000 0.000 0.218 40 A C 2.053 179.667 177.584 0.051 0.000 1.181 40 A CA 2.621 54.685 52.037 0.044 0.000 0.627 40 A CB -1.453 17.567 19.000 0.033 0.000 0.818 40 A HN 0.616 nan 8.150 nan 0.000 0.445 41 T N -0.242 114.346 114.554 0.058 0.000 2.652 41 T HA -0.167 4.183 4.350 0.000 0.000 0.267 41 T C 1.762 176.493 174.700 0.052 0.000 1.039 41 T CA 1.731 63.830 62.100 -0.002 0.000 1.153 41 T CB -0.448 68.268 68.868 -0.253 0.000 0.863 41 T HN 0.560 nan 8.240 nan 0.000 0.428 42 D N 0.594 121.104 120.400 0.182 0.000 2.149 42 D HA -0.089 4.551 4.640 0.000 0.000 0.198 42 D C 2.275 178.661 176.300 0.143 0.000 0.990 42 D CA 0.945 55.080 54.000 0.225 0.000 0.839 42 D CB -0.207 40.723 40.800 0.217 0.000 0.948 42 D HN 0.263 nan 8.370 nan 0.000 0.460 43 R N -0.542 120.004 120.500 0.078 0.000 2.120 43 R HA -0.100 4.240 4.340 0.000 0.000 0.234 43 R C 2.297 178.655 176.300 0.097 0.000 1.123 43 R CA 1.454 57.584 56.100 0.051 0.000 0.975 43 R CB -0.406 29.896 30.300 0.004 0.000 0.866 43 R HN 0.245 nan 8.270 nan 0.000 0.446 44 c N -0.518 118.118 118.600 0.060 0.000 2.429 44 c HA -0.127 4.443 4.570 0.000 0.000 0.277 44 c C 2.838 176.957 174.090 0.048 0.000 1.262 44 c CA 0.489 56.840 56.329 0.037 0.000 1.733 44 c CB -0.980 41.524 42.510 -0.010 0.000 2.010 44 c HN 0.678 nan 8.230 nan 0.000 0.483 45 c N -0.063 118.568 118.600 0.053 0.000 2.440 45 c HA -0.091 4.479 4.570 0.000 0.000 0.278 45 c C 2.429 176.530 174.090 0.018 0.000 1.295 45 c CA 0.743 57.085 56.329 0.022 0.000 1.738 45 c CB -1.667 40.857 42.510 0.023 0.000 1.987 45 c HN 0.680 nan 8.230 nan 0.000 0.492 46 F N 1.684 121.555 119.950 -0.130 0.000 2.134 46 F HA -0.121 4.406 4.527 0.000 0.000 0.299 46 F C 2.193 177.863 175.800 -0.216 0.000 1.097 46 F CA 1.673 59.458 58.000 -0.359 0.000 1.264 46 F CB -0.396 38.237 39.000 -0.613 0.000 1.001 46 F HN 0.021 nan 8.300 nan 0.000 0.479 47 V N 0.303 120.186 119.914 -0.052 0.000 2.358 47 V HA -0.305 3.815 4.120 0.000 0.000 0.246 47 V C 2.550 178.550 176.094 -0.157 0.000 1.047 47 V CA 2.231 64.464 62.300 -0.111 0.000 1.035 47 V CB -1.062 30.776 31.823 0.025 0.000 0.658 47 V HN 0.523 nan 8.190 nan 0.000 0.452 48 H N -0.208 118.732 119.070 -0.216 0.000 2.387 48 H HA -0.219 4.337 4.556 0.000 0.000 0.299 48 H C 2.256 177.372 175.328 -0.354 0.000 1.099 48 H CA 2.078 57.938 56.048 -0.313 0.000 1.315 48 H CB 0.097 29.636 29.762 -0.372 0.000 1.380 48 H HN 0.482 nan 8.280 nan 0.000 0.513 49 D N 0.141 120.330 120.400 -0.352 0.000 2.084 49 D HA -0.129 4.511 4.640 0.000 0.000 0.194 49 D C 2.496 178.660 176.300 -0.226 0.000 0.990 49 D CA 1.436 55.270 54.000 -0.276 0.000 0.826 49 D CB -0.664 40.018 40.800 -0.197 0.000 0.971 49 D HN 0.378 nan 8.370 nan 0.000 0.453 50 c N -0.015 118.369 118.600 -0.360 0.000 2.413 50 c HA -0.141 4.429 4.570 0.000 0.000 0.276 50 c C 3.141 177.162 174.090 -0.115 0.000 1.248 50 c CA 0.660 56.826 56.329 -0.272 0.000 1.742 50 c CB -1.309 40.973 42.510 -0.380 0.000 2.017 50 c HN 0.577 nan 8.230 nan 0.000 0.481 51 c N -0.062 118.463 118.600 -0.124 0.000 2.413 51 c HA -0.169 4.401 4.570 0.000 0.000 0.278 51 c C 2.622 176.778 174.090 0.110 0.000 1.224 51 c CA 1.187 57.495 56.329 -0.034 0.000 1.732 51 c CB -1.543 40.923 42.510 -0.073 0.000 2.050 51 c HN 0.650 nan 8.230 nan 0.000 0.463 52 Y N 1.381 121.606 120.300 -0.125 0.000 2.256 52 Y HA -0.024 4.526 4.550 0.000 0.000 0.288 52 Y C 2.647 178.620 175.900 0.122 0.000 1.155 52 Y CA 1.421 59.568 58.100 0.079 0.000 1.203 52 Y CB -1.393 37.081 38.460 0.024 0.000 0.980 52 Y HN 0.483 nan 8.280 nan 0.000 0.530 53 G N -0.532 108.373 108.800 0.175 0.000 2.422 53 G HA2 -0.203 3.757 3.960 0.000 0.000 0.218 53 G HA3 -0.203 3.757 3.960 0.000 0.000 0.218 53 G C 1.681 176.644 174.900 0.105 0.000 1.140 53 G CA 0.430 45.594 45.100 0.106 0.000 0.775 53 G HN 0.320 nan 8.290 nan 0.000 0.545 54 K N -0.051 120.407 120.400 0.097 0.000 2.486 54 K HA 0.182 4.502 4.320 0.000 0.000 0.194 54 K C 0.751 177.442 176.600 0.152 0.000 1.033 54 K CA 0.031 56.378 56.287 0.100 0.000 1.004 54 K CB 0.048 32.594 32.500 0.077 0.000 0.798 54 K HN 0.292 nan 8.250 nan 0.000 0.495 55 L N 2.038 123.368 121.223 0.179 0.000 2.796 55 L HA 0.190 4.530 4.340 0.000 0.000 0.235 55 L C 0.585 177.599 176.870 0.241 0.000 1.344 55 L CA -0.705 54.259 54.840 0.207 0.000 1.245 55 L CB -0.374 41.733 42.059 0.080 0.000 1.556 55 L HN 0.038 nan 8.230 nan 0.000 0.423 68 T N 0.019 114.649 114.554 0.126 0.000 3.014 68 T HA 0.181 4.531 4.350 0.000 0.000 0.250 68 T C 0.632 175.385 174.700 0.089 0.000 1.060 68 T CA 0.594 62.744 62.100 0.083 0.000 1.040 68 T CB 1.096 69.996 68.868 0.054 0.000 0.971 68 T HN -0.018 nan 8.240 nan 0.000 0.497 69 K N 0.838 121.306 120.400 0.113 0.000 2.896 69 K HA 0.085 4.405 4.320 0.000 0.000 0.228 69 K C -1.675 174.987 176.600 0.104 0.000 1.151 69 K CA -0.419 55.925 56.287 0.094 0.000 1.035 69 K CB 0.584 33.112 32.500 0.046 0.000 1.263 69 K HN 0.222 nan 8.250 nan 0.000 0.574 70 W N 5.057 126.341 121.300 -0.027 0.000 1.836 70 W HA 0.103 4.763 4.660 0.000 0.000 0.449 70 W C -0.847 175.656 176.519 -0.026 0.000 0.787 70 W CA 0.120 57.435 57.345 -0.049 0.000 1.729 70 W CB -0.179 29.232 29.460 -0.082 0.000 1.802 70 W HN 0.534 nan 8.180 nan 0.000 0.257 71 D N 2.734 123.064 120.400 -0.115 0.000 2.472 71 D HA 0.004 4.644 4.640 0.000 0.000 0.237 71 D C 0.498 176.773 176.300 -0.043 0.000 1.141 71 D CA 0.589 54.555 54.000 -0.057 0.000 0.875 71 D CB 1.263 42.025 40.800 -0.064 0.000 1.192 71 D HN 0.142 nan 8.370 nan 0.000 0.450 72 I N 2.892 123.461 120.570 -0.002 0.000 2.452 72 I HA 0.069 4.239 4.170 0.000 0.000 0.287 72 I C 0.104 176.193 176.117 -0.047 0.000 1.079 72 I CA -0.523 60.750 61.300 -0.044 0.000 1.387 72 I CB -0.142 37.831 38.000 -0.045 0.000 1.404 72 I HN 0.418 nan 8.210 nan 0.000 0.522 73 Y N 5.058 125.360 120.300 0.003 0.000 2.496 73 Y HA 0.865 5.415 4.550 0.000 0.000 0.325 73 Y C 0.182 176.119 175.900 0.062 0.000 1.271 73 Y CA -1.179 56.922 58.100 0.002 0.000 1.368 73 Y CB 0.268 38.711 38.460 -0.028 0.000 1.415 73 Y HN 0.498 nan 8.280 nan 0.000 0.527 74 R N 0.524 121.212 120.500 0.314 0.000 2.686 74 R HA 0.738 5.078 4.340 0.000 0.000 0.286 74 R C -1.953 174.563 176.300 0.359 0.000 0.969 74 R CA -0.473 55.745 56.100 0.196 0.000 0.898 74 R CB 0.667 31.000 30.300 0.054 0.000 1.183 74 R HN 1.116 nan 8.270 nan 0.000 0.456 75 Y N -1.364 119.027 120.300 0.152 0.000 2.655 75 Y HA 0.819 5.369 4.550 0.000 0.000 0.336 75 Y C -0.251 175.667 175.900 0.030 0.000 1.154 75 Y CA -0.659 57.508 58.100 0.111 0.000 1.055 75 Y CB 1.462 40.028 38.460 0.178 0.000 1.295 75 Y HN 1.011 nan 8.280 nan 0.000 0.465 76 S N 0.966 116.663 115.700 -0.006 0.000 2.638 76 S HA 0.705 5.175 4.470 0.000 0.000 0.274 76 S C -1.795 172.806 174.600 0.003 0.000 1.157 76 S CA -1.147 56.963 58.200 -0.150 0.000 0.826 76 S CB 1.550 64.691 63.200 -0.099 0.000 1.139 76 S HN 0.846 nan 8.310 nan 0.000 0.474 77 L N 1.641 122.807 121.223 -0.095 0.000 2.259 77 L HA 0.484 4.824 4.340 0.000 0.000 0.288 77 L C -0.222 176.618 176.870 -0.049 0.000 1.051 77 L CA -0.333 54.440 54.840 -0.111 0.000 0.824 77 L CB 0.709 42.628 42.059 -0.232 0.000 1.206 77 L HN 0.543 nan 8.230 nan 0.000 0.429 78 K N 2.596 123.000 120.400 0.007 0.000 2.394 78 K HA 0.353 4.673 4.320 0.000 0.000 0.260 78 K C 0.192 176.787 176.600 -0.008 0.000 0.967 78 K CA -0.509 55.786 56.287 0.014 0.000 0.855 78 K CB 1.783 34.314 32.500 0.051 0.000 1.101 78 K HN 0.511 nan 8.250 nan 0.000 0.433 79 S N 1.546 117.204 115.700 -0.070 0.000 3.641 79 S HA -0.190 4.280 4.470 0.000 0.000 0.346 79 S C 0.939 175.309 174.600 -0.383 0.000 1.074 79 S CA 0.904 58.997 58.200 -0.179 0.000 1.026 79 S CB -1.448 61.664 63.200 -0.147 0.000 0.908 79 S HN 1.170 nan 8.310 nan 0.000 0.479 80 G N -0.665 108.022 108.800 -0.189 0.000 2.168 80 G HA2 -0.337 3.623 3.960 0.000 0.000 0.257 80 G HA3 -0.337 3.623 3.960 0.000 0.000 0.257 80 G C -0.204 174.691 174.900 -0.008 0.000 0.997 80 G CA 0.684 45.727 45.100 -0.095 0.000 0.708 80 G HN 0.776 nan 8.290 nan 0.000 0.520 81 Y N -0.665 119.699 120.300 0.107 0.000 2.341 81 Y HA 0.543 5.093 4.550 0.000 0.000 0.338 81 Y C 1.188 177.110 175.900 0.036 0.000 0.965 81 Y CA -1.553 56.610 58.100 0.104 0.000 1.108 81 Y CB 1.313 39.812 38.460 0.065 0.000 1.180 81 Y HN 0.041 nan 8.280 nan 0.000 0.458 82 I N 4.000 124.703 120.570 0.221 0.000 2.664 82 I HA -0.025 4.145 4.170 0.000 0.000 0.284 82 I C -0.253 175.934 176.117 0.117 0.000 1.154 82 I CA 1.023 62.376 61.300 0.087 0.000 1.402 82 I CB 0.086 38.092 38.000 0.009 0.000 1.395 82 I HN 0.620 nan 8.210 nan 0.000 0.545 83 T N 5.581 120.234 114.554 0.165 0.000 2.840 83 T HA 0.285 4.636 4.350 0.000 0.000 0.287 83 T C 0.027 174.810 174.700 0.138 0.000 0.991 83 T CA -0.496 61.675 62.100 0.118 0.000 0.964 83 T CB 0.980 69.912 68.868 0.107 0.000 0.954 83 T HN 0.542 nan 8.240 nan 0.000 0.438 87 K N -0.379 120.028 120.400 0.012 0.000 2.207 87 K HA 0.760 5.080 4.320 0.000 0.000 0.255 87 K C 0.099 176.702 176.600 0.006 0.000 0.941 87 K CA -0.211 56.075 56.287 -0.001 0.000 0.825 87 K CB 2.190 34.690 32.500 0.001 0.000 1.119 87 K HN 1.101 nan 8.250 nan 0.000 0.430 88 G N 0.308 109.109 108.800 0.000 0.000 2.512 88 G HA2 0.076 4.037 3.960 0.000 0.000 0.186 88 G HA3 0.076 4.037 3.960 0.000 0.000 0.186 88 G C -0.726 174.183 174.900 0.015 0.000 1.189 88 G CA -0.522 44.584 45.100 0.009 0.000 0.994 88 G HN 0.572 nan 8.290 nan 0.000 0.506 89 T N -1.703 112.861 114.554 0.016 0.000 2.903 89 T HA 0.105 4.455 4.350 0.000 0.000 0.314 89 T C 1.086 175.822 174.700 0.060 0.000 1.078 89 T CA 0.893 63.020 62.100 0.045 0.000 1.114 89 T CB 1.199 70.084 68.868 0.027 0.000 0.987 89 T HN 0.693 nan 8.240 nan 0.000 0.548 90 W N 1.523 122.777 121.300 -0.077 0.000 2.321 90 W HA -0.168 4.492 4.660 0.000 0.000 0.306 90 W C 2.359 178.796 176.519 -0.136 0.000 1.217 90 W CA 1.118 58.409 57.345 -0.091 0.000 1.257 90 W CB -0.863 28.549 29.460 -0.080 0.000 1.145 90 W HN 0.852 nan 8.180 nan 0.000 0.509 91 c N 0.431 119.049 118.600 0.030 0.000 2.432 91 c HA -0.186 4.384 4.570 0.000 0.000 0.277 91 c C 2.623 176.490 174.090 -0.371 0.000 1.249 91 c CA 1.545 57.739 56.329 -0.226 0.000 1.725 91 c CB -1.286 41.120 42.510 -0.172 0.000 2.028 91 c HN 0.321 nan 8.230 nan 0.000 0.477 92 K N 0.766 121.035 120.400 -0.218 0.000 2.044 92 K HA -0.221 4.099 4.320 0.000 0.000 0.210 92 K C 1.860 178.295 176.600 -0.276 0.000 1.049 92 K CA 1.806 58.007 56.287 -0.144 0.000 0.927 92 K CB -0.292 32.196 32.500 -0.020 0.000 0.713 92 K HN 0.626 nan 8.250 nan 0.000 0.443 93 E N 0.304 120.317 120.200 -0.312 0.000 2.072 93 E HA -0.160 4.190 4.350 0.000 0.000 0.191 93 E C 2.260 178.544 176.600 -0.527 0.000 0.985 93 E CA 0.795 56.966 56.400 -0.382 0.000 0.801 93 E CB 0.129 29.632 29.700 -0.328 0.000 0.750 93 E HN 0.252 nan 8.360 nan 0.000 0.452 94 Q N 0.224 119.597 119.800 -0.712 0.000 2.137 94 Q HA -0.040 4.300 4.340 0.000 0.000 0.198 94 Q C 2.307 177.990 176.000 -0.528 0.000 0.960 94 Q CA 0.805 56.164 55.803 -0.739 0.000 0.847 94 Q CB 0.029 28.080 28.738 -1.144 0.000 0.915 94 Q HN 0.393 nan 8.270 nan 0.000 0.448 95 I N 0.067 120.294 120.570 -0.572 0.000 2.202 95 I HA -0.284 3.886 4.170 0.000 0.000 0.242 95 I C 2.698 178.552 176.117 -0.437 0.000 1.091 95 I CA 0.796 61.799 61.300 -0.495 0.000 1.368 95 I CB -0.381 37.233 38.000 -0.644 0.000 1.058 95 I HN 0.248 nan 8.210 nan 0.000 0.410 96 c N 1.173 119.268 118.600 -0.842 0.000 2.425 96 c HA -0.186 4.384 4.570 0.000 0.000 0.277 96 c C 2.828 176.581 174.090 -0.562 0.000 1.280 96 c CA 1.606 57.157 56.329 -1.297 0.000 1.744 96 c CB -0.790 40.916 42.510 -1.341 0.000 1.989 96 c HN 0.522 nan 8.230 nan 0.000 0.491 97 E N 0.047 120.003 120.200 -0.406 0.000 2.110 97 E HA -0.142 4.208 4.350 0.000 0.000 0.193 97 E C 2.086 178.593 176.600 -0.155 0.000 0.988 97 E CA 2.051 58.298 56.400 -0.254 0.000 0.804 97 E CB -0.733 28.813 29.700 -0.256 0.000 0.745 97 E HN 0.742 nan 8.360 nan 0.000 0.458 98 c N 0.893 119.425 118.600 -0.114 0.000 2.436 98 c HA -0.106 4.464 4.570 0.000 0.000 0.277 98 c C 2.163 176.287 174.090 0.057 0.000 1.241 98 c CA 0.932 57.270 56.329 0.014 0.000 1.721 98 c CB -0.999 41.603 42.510 0.154 0.000 2.043 98 c HN 0.515 nan 8.230 nan 0.000 0.472 99 D N 0.245 120.655 120.400 0.017 0.000 2.104 99 D HA -0.153 4.487 4.640 0.000 0.000 0.194 99 D C 2.270 178.627 176.300 0.095 0.000 0.994 99 D CA 1.048 54.984 54.000 -0.106 0.000 0.830 99 D CB -0.588 40.291 40.800 0.132 0.000 0.959 99 D HN 0.462 nan 8.370 nan 0.000 0.452 100 R N 0.761 121.248 120.500 -0.023 0.000 2.080 100 R HA -0.137 4.203 4.340 0.000 0.000 0.236 100 R C 2.156 178.453 176.300 -0.006 0.000 1.137 100 R CA 1.287 57.365 56.100 -0.037 0.000 0.943 100 R CB -0.446 29.792 30.300 -0.104 0.000 0.846 100 R HN 0.070 nan 8.270 nan 0.000 0.431 101 V N 1.145 121.048 119.914 -0.018 0.000 2.407 101 V HA -0.241 3.880 4.120 0.000 0.000 0.248 101 V C 2.547 178.648 176.094 0.012 0.000 1.055 101 V CA 1.890 64.181 62.300 -0.014 0.000 1.049 101 V CB -0.792 31.018 31.823 -0.022 0.000 0.662 101 V HN 0.548 nan 8.190 nan 0.000 0.455 102 A N 0.108 122.960 122.820 0.054 0.000 1.855 102 A HA -0.099 4.221 4.320 0.000 0.000 0.215 102 A C 2.480 180.081 177.584 0.028 0.000 1.191 102 A CA 2.091 54.170 52.037 0.070 0.000 0.613 102 A CB -0.983 18.058 19.000 0.067 0.000 0.829 102 A HN 0.559 nan 8.150 nan 0.000 0.442 103 A N -0.255 122.615 122.820 0.084 0.000 1.892 103 A HA -0.275 4.045 4.320 0.000 0.000 0.218 103 A C 2.071 179.591 177.584 -0.106 0.000 1.188 103 A CA 2.158 54.130 52.037 -0.108 0.000 0.631 103 A CB -0.732 18.236 19.000 -0.055 0.000 0.822 103 A HN 0.708 nan 8.150 nan 0.000 0.447 104 E N -0.804 119.373 120.200 -0.038 0.000 2.051 104 E HA -0.242 4.108 4.350 0.000 0.000 0.192 104 E C 2.116 178.684 176.600 -0.053 0.000 0.991 104 E CA 1.449 57.828 56.400 -0.035 0.000 0.799 104 E CB -0.401 29.288 29.700 -0.017 0.000 0.748 104 E HN 0.634 nan 8.360 nan 0.000 0.449 105 c N 0.619 119.191 118.600 -0.046 0.000 2.398 105 c HA -0.138 4.432 4.570 0.000 0.000 0.276 105 c C 2.608 176.661 174.090 -0.061 0.000 1.222 105 c CA 0.894 57.199 56.329 -0.041 0.000 1.746 105 c CB -1.229 41.267 42.510 -0.024 0.000 2.039 105 c HN 0.521 nan 8.230 nan 0.000 0.470 106 L N 0.470 121.621 121.223 -0.121 0.000 2.079 106 L HA -0.162 4.178 4.340 0.000 0.000 0.210 106 L C 2.930 179.739 176.870 -0.102 0.000 1.081 106 L CA 2.077 56.816 54.840 -0.167 0.000 0.752 106 L CB -0.850 40.929 42.059 -0.466 0.000 0.896 106 L HN 0.463 nan 8.230 nan 0.000 0.433 107 R N 0.434 120.866 120.500 -0.113 0.000 2.070 107 R HA -0.153 4.187 4.340 0.000 0.000 0.233 107 R C 2.479 178.750 176.300 -0.049 0.000 1.137 107 R CA 1.359 57.407 56.100 -0.088 0.000 0.945 107 R CB -0.135 30.108 30.300 -0.094 0.000 0.845 107 R HN 0.220 nan 8.270 nan 0.000 0.430 108 R N -0.028 120.449 120.500 -0.038 0.000 2.127 108 R HA -0.055 4.285 4.340 0.000 0.000 0.238 108 R C 2.104 178.402 176.300 -0.004 0.000 1.134 108 R CA 1.676 57.764 56.100 -0.020 0.000 0.975 108 R CB -0.158 30.131 30.300 -0.017 0.000 0.865 108 R HN 0.242 nan 8.270 nan 0.000 0.447 109 S N 1.074 116.776 115.700 0.005 0.000 2.561 109 S HA 0.072 4.542 4.470 0.000 0.000 0.225 109 S C 1.744 176.388 174.600 0.074 0.000 0.977 109 S CA 0.234 58.456 58.200 0.036 0.000 0.926 109 S CB 0.003 63.227 63.200 0.040 0.000 0.769 109 S HN 0.236 nan 8.310 nan 0.000 0.533 110 L N 1.959 123.212 121.223 0.049 0.000 2.349 110 L HA -0.136 4.204 4.340 0.000 0.000 0.220 110 L C 2.529 179.431 176.870 0.054 0.000 1.130 110 L CA 1.155 56.023 54.840 0.047 0.000 0.791 110 L CB -0.657 41.385 42.059 -0.028 0.000 0.918 110 L HN 0.440 nan 8.230 nan 0.000 0.444 111 S N -1.858 113.864 115.700 0.037 0.000 2.428 111 S HA -0.118 4.353 4.470 0.000 0.000 0.230 111 S C 1.700 176.324 174.600 0.039 0.000 1.014 111 S CA 1.159 59.375 58.200 0.027 0.000 0.957 111 S CB -0.416 62.792 63.200 0.012 0.000 0.784 111 S HN 0.550 nan 8.310 nan 0.000 0.499 112 T N -3.239 111.349 114.554 0.056 0.000 3.040 112 T HA 0.275 4.625 4.350 0.000 0.000 0.266 112 T C 0.145 174.881 174.700 0.060 0.000 1.005 112 T CA -0.667 61.455 62.100 0.038 0.000 0.906 112 T CB -0.681 68.198 68.868 0.019 0.000 1.082 112 T HN 0.322 nan 8.240 nan 0.000 0.531 113 Y N 3.280 123.574 120.300 -0.010 0.000 2.717 113 Y HA 0.293 4.843 4.550 -0.000 0.000 0.330 113 Y C 0.057 175.971 175.900 0.023 0.000 1.217 113 Y CA -0.129 57.983 58.100 0.019 0.000 1.506 113 Y CB 0.356 38.799 38.460 -0.029 0.000 1.268 113 Y HN 0.062 nan 8.280 nan 0.000 0.561 114 K N 5.790 126.057 120.400 -0.221 0.000 2.502 114 K HA 0.175 4.495 4.320 0.000 0.000 0.254 114 K C 0.375 176.875 176.600 -0.166 0.000 0.947 114 K CA -0.805 55.361 56.287 -0.202 0.000 0.834 114 K CB 1.239 33.395 32.500 -0.573 0.000 1.112 114 K HN 0.698 nan 8.250 nan 0.000 0.427 115 N N 2.181 120.963 118.700 0.137 0.000 2.348 115 N HA -0.180 4.560 4.740 0.000 0.000 0.185 115 N C 0.983 176.525 175.510 0.054 0.000 1.019 115 N CA 1.086 54.254 53.050 0.198 0.000 0.880 115 N CB 0.326 38.944 38.487 0.219 0.000 0.965 115 N HN 0.654 nan 8.380 nan 0.000 0.437 116 E N -0.598 119.607 120.200 0.008 0.000 2.516 116 E HA -0.153 4.197 4.350 0.000 0.000 0.199 116 E C 0.693 177.417 176.600 0.206 0.000 1.069 116 E CA 0.622 57.071 56.400 0.082 0.000 0.876 116 E CB -0.464 29.283 29.700 0.078 0.000 0.843 116 E HN 0.592 nan 8.360 nan 0.000 0.530 117 Y N 0.419 120.522 120.300 -0.328 0.000 2.457 117 Y HA 0.251 4.801 4.550 0.000 0.000 0.263 117 Y C 1.228 176.752 175.900 -0.627 0.000 1.164 117 Y CA -0.784 56.943 58.100 -0.623 0.000 1.274 117 Y CB 0.426 38.080 38.460 -1.342 0.000 1.097 117 Y HN -0.065 nan 8.280 nan 0.000 0.523 118 M N 0.057 119.537 119.600 -0.199 0.000 2.243 118 M HA 0.045 4.525 4.480 0.000 0.000 0.341 118 M C -0.107 176.141 176.300 -0.086 0.000 1.130 118 M CA 0.343 55.499 55.300 -0.241 0.000 1.162 118 M CB 0.103 32.557 32.600 -0.242 0.000 1.497 118 M HN 0.287 nan 8.290 nan 0.000 0.456 119 F N 0.373 120.385 119.950 0.104 0.000 3.100 119 F HA -0.289 4.238 4.527 -0.000 0.000 0.283 119 F C 0.009 175.832 175.800 0.039 0.000 0.900 119 F CA 0.032 58.065 58.000 0.055 0.000 1.010 119 F CB -2.621 36.356 39.000 -0.038 0.000 1.029 119 F HN 0.476 nan 8.300 nan 0.000 0.637 120 Y N 4.432 124.701 120.300 -0.051 0.000 2.881 120 Y HA 0.096 4.646 4.550 -0.000 0.000 0.335 120 Y C -1.136 174.720 175.900 -0.073 0.000 1.263 120 Y CA -2.323 55.694 58.100 -0.139 0.000 1.572 120 Y CB 0.197 38.479 38.460 -0.298 0.000 1.237 120 Y HN -0.056 nan 8.280 nan 0.000 0.568 121 P HA -0.040 nan 4.420 nan 0.000 0.264 121 P C -0.759 176.355 177.300 -0.309 0.000 1.183 121 P CA -0.008 62.899 63.100 -0.323 0.000 0.763 121 P CB 0.781 32.264 31.700 -0.363 0.000 0.807 125 R N 0.305 120.690 120.500 -0.190 0.000 2.313 125 R HA 0.316 4.656 4.340 0.000 0.000 0.199 125 R C 0.365 176.663 176.300 -0.003 0.000 0.958 125 R CA 0.912 56.939 56.100 -0.121 0.000 1.047 125 R CB -0.274 29.888 30.300 -0.230 0.000 0.955 125 R HN 0.520 nan 8.270 nan 0.000 0.481 126 c N -0.122 118.467 118.600 -0.019 0.000 2.884 126 c HA 0.255 4.825 4.570 0.000 0.000 0.287 126 c C 1.111 175.198 174.090 -0.005 0.000 1.310 126 c CA -0.474 55.862 56.329 0.011 0.000 1.725 126 c CB -0.668 41.835 42.510 -0.012 0.000 2.060 126 c HN 0.311 nan 8.230 nan 0.000 0.618 127 R N 1.472 121.967 120.500 -0.010 0.000 3.081 127 R HA 0.162 4.502 4.340 0.000 0.000 0.280 127 R C -0.108 176.198 176.300 0.010 0.000 1.372 127 R CA 0.162 56.260 56.100 -0.002 0.000 1.242 127 R CB 0.037 30.329 30.300 -0.012 0.000 1.316 127 R HN 0.681 nan 8.270 nan 0.000 0.585 128 E N 0.950 121.163 120.200 0.023 0.000 2.314 128 E HA 0.207 4.557 4.350 0.000 0.000 0.262 128 E C -2.420 174.205 176.600 0.041 0.000 1.093 128 E CA -2.193 54.223 56.400 0.027 0.000 0.908 128 E CB 0.445 30.163 29.700 0.030 0.000 1.091 128 E HN -0.109 nan 8.360 nan 0.000 0.425 129 P HA 0.004 nan 4.420 nan 0.000 0.267 129 P C -1.017 176.326 177.300 0.072 0.000 1.205 129 P CA 0.273 63.402 63.100 0.048 0.000 0.765 129 P CB 0.621 32.343 31.700 0.036 0.000 0.828 130 S N 1.910 117.674 115.700 0.108 0.000 2.562 130 S HA 0.022 4.492 4.470 0.000 0.000 0.281 130 S C 0.319 175.012 174.600 0.155 0.000 1.333 130 S CA -0.389 57.919 58.200 0.180 0.000 1.052 130 S CB 0.121 63.463 63.200 0.236 0.000 0.884 130 S HN 0.457 nan 8.310 nan 0.000 0.506 131 E N 1.323 121.611 120.200 0.148 0.000 2.290 131 E HA 0.050 4.400 4.350 0.000 0.000 0.277 131 E C 1.366 178.146 176.600 0.300 0.000 1.035 131 E CA -0.175 56.275 56.400 0.084 0.000 0.873 131 E CB 0.568 30.082 29.700 -0.310 0.000 1.029 131 E HN 0.788 nan 8.360 nan 0.000 0.419 132 T N 1.257 115.931 114.554 0.200 0.000 2.699 132 T HA -0.178 4.172 4.350 0.000 0.000 0.268 132 T C 0.878 175.673 174.700 0.158 0.000 1.036 132 T CA 0.623 62.821 62.100 0.162 0.000 1.147 132 T CB -0.465 68.464 68.868 0.101 0.000 0.862 132 T HN 0.649 nan 8.240 nan 0.000 0.446 133 c N 0.000 118.731 118.600 0.219 0.000 2.653 133 c HA 0.000 4.570 4.570 0.000 0.000 0.325 133 c CA 0.000 56.365 56.329 0.060 0.000 1.963 133 c CB 0.000 42.455 42.510 -0.092 0.000 2.134 133 c HN 0.000 nan 8.230 nan 0.000 0.568