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_D 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 0.000 174.733 174.600 0.222 0.000 1.055 1 S CA 0.000 58.277 58.200 0.129 0.000 1.107 1 S CB 0.000 63.254 63.200 0.089 0.000 0.593 2 L N 4.274 125.644 121.223 0.244 0.000 2.628 2 L HA 0.247 4.588 4.340 0.001 0.000 0.229 2 L C 1.502 178.542 176.870 0.283 0.000 1.137 2 L CA -0.100 54.964 54.840 0.373 0.000 0.909 2 L CB -0.243 42.090 42.059 0.457 0.000 1.137 2 L HN 0.552 nan 8.230 nan 0.000 0.470 3 L N 0.006 121.334 121.223 0.175 0.000 2.043 3 L HA -0.241 4.099 4.340 0.001 0.000 0.212 3 L C 2.735 179.690 176.870 0.141 0.000 1.075 3 L CA 1.857 56.775 54.840 0.129 0.000 0.752 3 L CB -0.567 41.542 42.059 0.083 0.000 0.891 3 L HN 0.345 nan 8.230 nan 0.000 0.432 4 Q N -2.011 117.862 119.800 0.122 0.000 2.083 4 Q HA -0.159 4.182 4.340 0.001 0.000 0.198 4 Q C 2.259 178.398 176.000 0.231 0.000 0.969 4 Q CA 1.195 57.088 55.803 0.151 0.000 0.838 4 Q CB -0.508 28.139 28.738 -0.152 0.000 0.900 4 Q HN 0.403 nan 8.270 nan 0.000 0.436 5 F N 2.953 122.977 119.950 0.122 0.000 2.075 5 F HA -0.181 4.346 4.527 0.001 0.000 0.297 5 F C 1.746 177.560 175.800 0.024 0.000 1.113 5 F CA 1.269 59.325 58.000 0.095 0.000 1.218 5 F CB -0.531 38.563 39.000 0.157 0.000 0.984 5 F HN 0.083 nan 8.300 nan 0.000 0.472 6 N N 0.812 119.526 118.700 0.023 0.000 2.137 6 N HA -0.193 4.547 4.740 0.001 0.000 0.190 6 N C 1.785 177.264 175.510 -0.051 0.000 1.017 6 N CA 1.574 54.566 53.050 -0.096 0.000 0.859 6 N CB -0.425 38.083 38.487 0.036 0.000 1.002 6 N HN 0.399 nan 8.380 nan 0.000 0.428 7 K N 0.273 120.703 120.400 0.050 0.000 2.057 7 K HA 0.045 4.365 4.320 0.001 0.000 0.206 7 K C 2.113 178.761 176.600 0.080 0.000 1.050 7 K CA 0.913 57.263 56.287 0.106 0.000 0.935 7 K CB -0.114 32.518 32.500 0.220 0.000 0.715 7 K HN 0.169 nan 8.250 nan 0.000 0.439 8 M N 0.522 120.109 119.600 -0.021 0.000 2.159 8 M HA -0.175 4.305 4.480 0.001 0.000 0.263 8 M C 2.164 178.421 176.300 -0.071 0.000 1.063 8 M CA 1.572 56.840 55.300 -0.054 0.000 1.110 8 M CB -0.345 32.190 32.600 -0.109 0.000 1.374 8 M HN 0.142 nan 8.290 nan 0.000 0.411 9 I N -0.178 120.226 120.570 -0.276 0.000 2.179 9 I HA -0.287 3.884 4.170 0.001 0.000 0.242 9 I C 2.547 178.550 176.117 -0.190 0.000 1.088 9 I CA 1.047 62.114 61.300 -0.389 0.000 1.357 9 I CB -0.405 37.237 38.000 -0.595 0.000 1.051 9 I HN 0.187 nan 8.210 nan 0.000 0.409 10 K N 1.403 121.755 120.400 -0.080 0.000 2.009 10 K HA -0.258 4.062 4.320 0.001 0.000 0.210 10 K C 2.052 178.661 176.600 0.016 0.000 1.049 10 K CA 1.906 58.185 56.287 -0.013 0.000 0.929 10 K CB -0.897 31.628 32.500 0.043 0.000 0.714 10 K HN 0.220 nan 8.250 nan 0.000 0.440 11 F N 1.481 121.399 119.950 -0.053 0.000 2.171 11 F HA -0.123 4.405 4.527 0.001 0.000 0.300 11 F C 1.794 177.562 175.800 -0.054 0.000 1.090 11 F CA 1.632 59.615 58.000 -0.029 0.000 1.293 11 F CB 0.027 39.041 39.000 0.022 0.000 1.013 11 F HN 0.129 nan 8.300 nan 0.000 0.486 12 E N -0.579 119.513 120.200 -0.180 0.000 2.122 12 E HA -0.088 4.262 4.350 0.001 0.000 0.190 12 E C 2.183 178.621 176.600 -0.269 0.000 0.977 12 E CA 1.749 57.983 56.400 -0.278 0.000 0.820 12 E CB -0.463 29.152 29.700 -0.142 0.000 0.770 12 E HN 0.535 nan 8.360 nan 0.000 0.462 13 T N -2.469 111.948 114.554 -0.228 0.000 3.023 13 T HA 0.292 4.642 4.350 0.001 0.000 0.253 13 T C 0.554 175.138 174.700 -0.193 0.000 1.038 13 T CA -0.282 61.700 62.100 -0.196 0.000 0.962 13 T CB 1.005 69.781 68.868 -0.153 0.000 1.018 13 T HN -0.015 nan 8.240 nan 0.000 0.521 17 N N 0.830 119.551 118.700 0.034 0.000 2.530 17 N HA 0.125 4.866 4.740 0.001 0.000 0.273 17 N C 0.806 176.481 175.510 0.276 0.000 1.173 17 N CA 0.320 53.469 53.050 0.165 0.000 0.967 17 N CB 1.550 40.166 38.487 0.216 0.000 1.109 17 N HN 0.764 nan 8.380 nan 0.000 0.453 18 A N 2.588 125.514 122.820 0.176 0.000 1.892 18 A HA -0.111 4.209 4.320 0.001 0.000 0.218 18 A C 0.875 178.570 177.584 0.185 0.000 1.188 18 A CA 1.281 53.423 52.037 0.174 0.000 0.631 18 A CB -0.339 18.678 19.000 0.028 0.000 0.822 18 A HN 0.461 nan 8.150 nan 0.000 0.447 19 V N 1.385 121.398 119.914 0.165 0.000 2.432 19 V HA 0.257 4.378 4.120 0.001 0.000 0.275 19 V C -1.452 174.750 176.094 0.180 0.000 1.043 19 V CA -0.591 61.805 62.300 0.161 0.000 0.925 19 V CB 1.418 33.354 31.823 0.187 0.000 0.985 19 V HN 0.454 nan 8.190 nan 0.000 0.466 20 P HA 0.170 nan 4.420 nan 0.000 0.275 20 P C 1.169 178.385 177.300 -0.140 0.000 1.310 20 P CA 0.009 63.154 63.100 0.075 0.000 0.904 20 P CB 0.317 32.138 31.700 0.201 0.000 1.381 21 F N -0.609 119.335 119.950 -0.010 0.000 2.202 21 F HA -0.133 4.394 4.527 0.001 0.000 0.301 21 F C 1.581 177.140 175.800 -0.402 0.000 1.082 21 F CA 1.566 59.444 58.000 -0.204 0.000 1.313 21 F CB -0.824 37.896 39.000 -0.467 0.000 1.024 21 F HN -0.069 nan 8.300 nan 0.000 0.495 22 Y N -2.258 118.119 120.300 0.128 0.000 2.471 22 Y HA 0.459 5.010 4.550 0.001 0.000 0.249 22 Y C 1.805 177.619 175.900 -0.144 0.000 1.116 22 Y CA -0.099 57.994 58.100 -0.012 0.000 1.240 22 Y CB -0.499 37.893 38.460 -0.113 0.000 1.251 22 Y HN -0.066 nan 8.280 nan 0.000 0.527 23 A N -0.173 122.544 122.820 -0.172 0.000 1.968 23 A HA 0.053 4.373 4.320 0.001 0.000 0.217 23 A C 0.160 177.116 177.584 -1.046 0.000 1.169 23 A CA 1.142 52.790 52.037 -0.649 0.000 0.638 23 A CB -0.589 17.855 19.000 -0.927 0.000 0.812 23 A HN 0.267 nan 8.150 nan 0.000 0.446 24 F N -1.700 118.189 119.950 -0.101 0.000 2.710 24 F HA 0.440 4.968 4.527 0.001 0.000 0.345 24 F C -0.731 174.954 175.800 -0.191 0.000 1.362 24 F CA -0.833 57.050 58.000 -0.195 0.000 1.175 24 F CB 0.440 39.174 39.000 -0.444 0.000 1.561 24 F HN 0.138 nan 8.300 nan 0.000 0.593 25 Y N 0.788 121.051 120.300 -0.062 0.000 2.425 25 Y HA 0.689 5.239 4.550 0.001 0.000 0.344 25 Y C 0.723 176.606 175.900 -0.027 0.000 0.969 25 Y CA -0.240 57.831 58.100 -0.048 0.000 1.052 25 Y CB 1.715 40.162 38.460 -0.022 0.000 1.215 25 Y HN 0.640 nan 8.280 nan 0.000 0.451 26 G N 2.504 111.092 108.800 -0.353 0.000 2.594 26 G HA2 -0.351 3.609 3.960 0.001 0.000 0.297 26 G HA3 -0.351 3.609 3.960 0.001 0.000 0.297 26 G C 0.791 175.668 174.900 -0.038 0.000 1.273 26 G CA 0.372 45.216 45.100 -0.426 0.000 0.974 26 G HN 0.930 nan 8.290 nan 0.000 0.552 27 c N -1.830 116.774 118.600 0.007 0.000 2.611 27 c HA 0.416 4.986 4.570 0.001 0.000 0.282 27 c C 2.072 176.046 174.090 -0.194 0.000 1.321 27 c CA 1.317 57.636 56.329 -0.017 0.000 1.747 27 c CB -0.846 41.662 42.510 -0.005 0.000 2.124 27 c HN 0.505 nan 8.230 nan 0.000 0.531 28 Y N -0.889 119.455 120.300 0.073 0.000 2.426 28 Y HA 0.269 4.819 4.550 0.000 0.000 0.249 28 Y C 1.385 177.248 175.900 -0.062 0.000 1.103 28 Y CA -0.416 57.714 58.100 0.050 0.000 1.256 28 Y CB -0.209 38.327 38.460 0.126 0.000 1.208 28 Y HN 0.119 nan 8.280 nan 0.000 0.519 29 c N 1.544 120.203 118.600 0.098 0.000 2.627 29 c HA 0.499 5.069 4.570 0.001 0.000 0.404 29 c C 1.581 175.602 174.090 -0.115 0.000 1.340 29 c CA 0.731 57.041 56.329 -0.032 0.000 1.758 29 c CB -0.478 42.099 42.510 0.112 0.000 2.501 29 c HN 0.886 nan 8.230 nan 0.000 0.588 30 G N 2.079 110.695 108.800 -0.305 0.000 2.184 30 G HA2 -0.140 3.820 3.960 0.001 0.000 0.206 30 G HA3 -0.140 3.820 3.960 0.001 0.000 0.206 30 G C -0.190 174.769 174.900 0.098 0.000 0.995 30 G CA -0.148 44.863 45.100 -0.148 0.000 0.651 30 G HN 0.984 nan 8.290 nan 0.000 0.511 31 W N -2.159 119.182 121.300 0.069 0.000 3.078 31 W HA 0.167 4.827 4.660 0.000 0.000 0.319 31 W C 1.463 178.007 176.519 0.041 0.000 0.167 31 W CA 1.280 58.665 57.345 0.066 0.000 0.459 31 W CB -1.377 28.113 29.460 0.050 0.000 2.859 31 W HN 1.974 nan 8.180 nan 0.000 0.416 32 G N -0.339 108.642 108.800 0.301 0.000 2.160 32 G HA2 0.177 4.138 3.960 0.001 0.000 0.251 32 G HA3 0.177 4.138 3.960 0.001 0.000 0.251 32 G C 0.426 175.333 174.900 0.013 0.000 1.008 32 G CA 0.320 45.508 45.100 0.147 0.000 0.724 32 G HN 1.637 nan 8.290 nan 0.000 0.514 33 G N -0.638 108.126 108.800 -0.060 0.000 2.527 33 G HA2 0.666 4.626 3.960 0.001 0.000 0.248 33 G HA3 0.666 4.626 3.960 0.001 0.000 0.248 33 G C -0.013 174.551 174.900 -0.560 0.000 1.231 33 G CA 0.654 45.433 45.100 -0.535 0.000 0.838 33 G HN 1.424 nan 8.290 nan 0.000 0.570 34 Q N -0.108 119.196 119.800 -0.826 0.000 2.702 34 Q HA 0.597 4.937 4.340 0.001 0.000 0.289 34 Q C 0.084 176.037 176.000 -0.078 0.000 0.923 34 Q CA -0.564 55.116 55.803 -0.205 0.000 0.787 34 Q CB 1.087 29.794 28.738 -0.051 0.000 1.476 34 Q HN 2.123 nan 8.270 nan 0.000 0.402 35 G N 1.046 109.950 108.800 0.173 0.000 2.488 35 G HA2 -0.194 3.767 3.960 0.001 0.000 0.237 35 G HA3 -0.194 3.767 3.960 0.001 0.000 0.237 35 G C -1.082 173.973 174.900 0.258 0.000 1.209 35 G CA -0.270 44.925 45.100 0.158 0.000 0.929 35 G HN 0.690 nan 8.290 nan 0.000 0.578 36 R N 0.747 121.345 120.500 0.163 0.000 2.637 36 R HA 0.520 4.860 4.340 0.001 0.000 0.291 36 R C -2.712 173.623 176.300 0.058 0.000 0.963 36 R CA -1.704 54.417 56.100 0.035 0.000 0.901 36 R CB 2.004 32.281 30.300 -0.038 0.000 1.160 36 R HN 0.292 nan 8.270 nan 0.000 0.457 37 P HA -0.025 nan 4.420 nan 0.000 0.265 37 P C 0.079 177.351 177.300 -0.045 0.000 1.193 37 P CA -0.034 63.038 63.100 -0.047 0.000 0.765 37 P CB 0.722 32.275 31.700 -0.244 0.000 0.823 38 K N 1.852 122.218 120.400 -0.056 0.000 2.076 38 K HA 0.010 4.330 4.320 0.001 0.000 0.204 38 K C 0.734 177.363 176.600 0.048 0.000 1.051 38 K CA 1.544 57.772 56.287 -0.098 0.000 0.949 38 K CB -0.280 31.932 32.500 -0.481 0.000 0.726 38 K HN 0.659 nan 8.250 nan 0.000 0.443 39 D N -2.700 117.766 120.400 0.110 0.000 2.867 39 D HA 0.304 4.944 4.640 0.001 0.000 0.308 39 D C 0.763 177.117 176.300 0.089 0.000 1.202 39 D CA -0.127 53.943 54.000 0.117 0.000 1.035 39 D CB 0.159 41.053 40.800 0.157 0.000 1.427 39 D HN -0.141 nan 8.370 nan 0.000 0.570 40 A N -0.236 122.626 122.820 0.069 0.000 1.877 40 A HA -0.110 4.210 4.320 0.001 0.000 0.216 40 A C 2.031 179.652 177.584 0.062 0.000 1.186 40 A CA 2.621 54.687 52.037 0.050 0.000 0.620 40 A CB -1.449 17.572 19.000 0.035 0.000 0.822 40 A HN 0.616 nan 8.150 nan 0.000 0.443 41 T N -0.245 114.356 114.554 0.078 0.000 2.684 41 T HA -0.174 4.176 4.350 0.001 0.000 0.267 41 T C 1.749 176.495 174.700 0.075 0.000 1.036 41 T CA 1.819 63.940 62.100 0.034 0.000 1.148 41 T CB -0.435 68.350 68.868 -0.139 0.000 0.863 41 T HN 0.583 nan 8.240 nan 0.000 0.436 42 D N 0.529 121.050 120.400 0.200 0.000 2.144 42 D HA -0.069 4.572 4.640 0.001 0.000 0.199 42 D C 2.263 178.655 176.300 0.154 0.000 0.984 42 D CA 0.870 55.012 54.000 0.236 0.000 0.834 42 D CB -0.195 40.748 40.800 0.237 0.000 0.955 42 D HN 0.252 nan 8.370 nan 0.000 0.465 43 R N -0.586 119.968 120.500 0.090 0.000 2.152 43 R HA -0.089 4.251 4.340 0.001 0.000 0.232 43 R C 2.154 178.525 176.300 0.118 0.000 1.117 43 R CA 1.279 57.420 56.100 0.067 0.000 0.981 43 R CB -0.378 29.931 30.300 0.014 0.000 0.870 43 R HN 0.249 nan 8.270 nan 0.000 0.451 44 c N -0.596 118.049 118.600 0.074 0.000 2.432 44 c HA -0.118 4.452 4.570 0.001 0.000 0.277 44 c C 2.837 176.958 174.090 0.053 0.000 1.249 44 c CA 0.487 56.843 56.329 0.045 0.000 1.725 44 c CB -0.928 41.577 42.510 -0.008 0.000 2.028 44 c HN 0.678 nan 8.230 nan 0.000 0.477 45 c N 0.105 118.740 118.600 0.057 0.000 2.440 45 c HA -0.112 4.458 4.570 0.001 0.000 0.278 45 c C 2.438 176.540 174.090 0.020 0.000 1.295 45 c CA 0.907 57.247 56.329 0.019 0.000 1.738 45 c CB -1.699 40.828 42.510 0.028 0.000 1.987 45 c HN 0.686 nan 8.230 nan 0.000 0.492 46 F N 1.821 121.702 119.950 -0.114 0.000 2.134 46 F HA -0.145 4.382 4.527 0.000 0.000 0.299 46 F C 2.167 177.845 175.800 -0.204 0.000 1.097 46 F CA 1.795 59.598 58.000 -0.329 0.000 1.264 46 F CB -0.443 38.212 39.000 -0.574 0.000 1.001 46 F HN 0.038 nan 8.300 nan 0.000 0.479 47 V N 0.438 120.294 119.914 -0.096 0.000 2.427 47 V HA -0.294 3.826 4.120 0.001 0.000 0.248 47 V C 2.562 178.553 176.094 -0.171 0.000 1.051 47 V CA 2.182 64.385 62.300 -0.162 0.000 1.048 47 V CB -1.093 30.735 31.823 0.009 0.000 0.666 47 V HN 0.543 nan 8.190 nan 0.000 0.456 48 H N -0.093 118.842 119.070 -0.226 0.000 2.353 48 H HA -0.206 4.351 4.556 0.001 0.000 0.300 48 H C 2.270 177.387 175.328 -0.351 0.000 1.090 48 H CA 2.027 57.888 56.048 -0.313 0.000 1.327 48 H CB 0.052 29.575 29.762 -0.399 0.000 1.383 48 H HN 0.446 nan 8.280 nan 0.000 0.508 49 D N 0.363 120.543 120.400 -0.367 0.000 2.084 49 D HA -0.135 4.506 4.640 0.001 0.000 0.194 49 D C 2.534 178.729 176.300 -0.175 0.000 0.990 49 D CA 1.360 55.206 54.000 -0.255 0.000 0.826 49 D CB -0.715 39.997 40.800 -0.147 0.000 0.971 49 D HN 0.379 nan 8.370 nan 0.000 0.453 50 c N 0.142 118.544 118.600 -0.330 0.000 2.398 50 c HA -0.178 4.392 4.570 0.001 0.000 0.276 50 c C 3.182 177.210 174.090 -0.103 0.000 1.222 50 c CA 0.917 57.087 56.329 -0.264 0.000 1.746 50 c CB -1.327 40.933 42.510 -0.416 0.000 2.039 50 c HN 0.581 nan 8.230 nan 0.000 0.470 51 c N -0.358 118.173 118.600 -0.115 0.000 2.401 51 c HA -0.169 4.402 4.570 0.001 0.000 0.276 51 c C 2.609 176.776 174.090 0.130 0.000 1.233 51 c CA 1.103 57.418 56.329 -0.023 0.000 1.753 51 c CB -1.543 40.931 42.510 -0.059 0.000 2.029 51 c HN 0.658 nan 8.230 nan 0.000 0.478 52 Y N 1.212 121.456 120.300 -0.092 0.000 2.242 52 Y HA 0.079 4.629 4.550 0.001 0.000 0.291 52 Y C 2.652 178.649 175.900 0.161 0.000 1.137 52 Y CA 1.292 59.461 58.100 0.116 0.000 1.181 52 Y CB -1.371 37.171 38.460 0.136 0.000 0.989 52 Y HN 0.400 nan 8.280 nan 0.000 0.527 53 G N -0.144 108.788 108.800 0.220 0.000 2.440 53 G HA2 -0.270 3.691 3.960 0.001 0.000 0.218 53 G HA3 -0.270 3.691 3.960 0.001 0.000 0.218 53 G C 1.666 176.642 174.900 0.125 0.000 1.154 53 G CA 0.797 45.981 45.100 0.139 0.000 0.767 53 G HN 0.330 nan 8.290 nan 0.000 0.552 54 K N -0.123 120.340 120.400 0.104 0.000 2.442 54 K HA 0.138 4.459 4.320 0.001 0.000 0.198 54 K C 0.990 177.681 176.600 0.151 0.000 1.044 54 K CA 0.046 56.395 56.287 0.102 0.000 0.948 54 K CB -0.081 32.465 32.500 0.077 0.000 0.762 54 K HN 0.260 nan 8.250 nan 0.000 0.472 55 L N 1.924 123.255 121.223 0.181 0.000 2.727 55 L HA 0.153 4.493 4.340 0.001 0.000 0.237 55 L C 0.514 177.538 176.870 0.257 0.000 1.370 55 L CA -0.796 54.163 54.840 0.199 0.000 1.248 55 L CB -0.542 41.560 42.059 0.071 0.000 1.556 55 L HN 0.124 nan 8.230 nan 0.000 0.420 68 T N 0.444 115.074 114.554 0.127 0.000 3.054 68 T HA 0.107 4.457 4.350 0.001 0.000 0.259 68 T C 0.745 175.497 174.700 0.087 0.000 1.092 68 T CA 0.864 63.014 62.100 0.082 0.000 1.121 68 T CB 0.771 69.671 68.868 0.054 0.000 0.912 68 T HN 0.027 nan 8.240 nan 0.000 0.489 69 K N 0.797 121.264 120.400 0.112 0.000 2.865 69 K HA 0.103 4.423 4.320 0.001 0.000 0.215 69 K C -1.745 174.922 176.600 0.112 0.000 1.120 69 K CA -0.443 55.900 56.287 0.094 0.000 1.037 69 K CB 0.596 33.125 32.500 0.049 0.000 1.233 69 K HN 0.213 nan 8.250 nan 0.000 0.577 70 W N 5.701 126.983 121.300 -0.029 0.000 2.085 70 W HA 0.197 4.857 4.660 0.001 0.000 0.392 70 W C -0.813 175.683 176.519 -0.038 0.000 0.862 70 W CA -0.069 57.243 57.345 -0.054 0.000 1.542 70 W CB 0.321 29.727 29.460 -0.090 0.000 1.672 70 W HN 0.494 nan 8.180 nan 0.000 0.309 71 D N 2.939 123.302 120.400 -0.061 0.000 2.294 71 D HA 0.159 4.800 4.640 0.001 0.000 0.250 71 D C 0.103 176.377 176.300 -0.043 0.000 1.058 71 D CA -0.351 53.641 54.000 -0.014 0.000 0.950 71 D CB 1.850 42.644 40.800 -0.010 0.000 1.158 71 D HN 0.020 nan 8.370 nan 0.000 0.453 72 I N 2.581 123.138 120.570 -0.022 0.000 2.618 72 I HA -0.022 4.148 4.170 0.001 0.000 0.284 72 I C 0.331 176.407 176.117 -0.068 0.000 1.146 72 I CA -0.048 61.192 61.300 -0.100 0.000 1.425 72 I CB -0.937 37.018 38.000 -0.075 0.000 1.383 72 I HN 0.163 nan 8.210 nan 0.000 0.562 73 Y N 4.862 125.173 120.300 0.017 0.000 2.519 73 Y HA 0.869 5.419 4.550 0.001 0.000 0.324 73 Y C -0.129 175.817 175.900 0.076 0.000 1.214 73 Y CA -1.561 56.546 58.100 0.012 0.000 1.260 73 Y CB 0.819 39.264 38.460 -0.024 0.000 1.311 73 Y HN 0.419 nan 8.280 nan 0.000 0.505 74 R N 1.203 121.925 120.500 0.370 0.000 2.589 74 R HA 0.534 4.874 4.340 0.001 0.000 0.293 74 R C -1.723 174.797 176.300 0.368 0.000 0.963 74 R CA -0.954 55.303 56.100 0.262 0.000 0.905 74 R CB 1.849 32.201 30.300 0.087 0.000 1.144 74 R HN 0.925 nan 8.270 nan 0.000 0.459 75 Y N -1.462 118.939 120.300 0.169 0.000 2.597 75 Y HA 0.688 5.239 4.550 0.001 0.000 0.340 75 Y C -1.010 174.909 175.900 0.033 0.000 1.097 75 Y CA -0.977 57.183 58.100 0.100 0.000 1.037 75 Y CB 1.724 40.275 38.460 0.152 0.000 1.305 75 Y HN 0.738 nan 8.280 nan 0.000 0.463 76 S N 1.913 117.571 115.700 -0.071 0.000 2.720 76 S HA 0.737 5.208 4.470 0.001 0.000 0.287 76 S C -1.865 172.707 174.600 -0.048 0.000 1.168 76 S CA -1.125 56.956 58.200 -0.199 0.000 0.832 76 S CB 1.561 64.688 63.200 -0.121 0.000 1.166 76 S HN 0.862 nan 8.310 nan 0.000 0.493 77 L N 1.262 122.414 121.223 -0.119 0.000 2.265 77 L HA 0.545 4.886 4.340 0.001 0.000 0.289 77 L C -0.395 176.447 176.870 -0.048 0.000 1.033 77 L CA -0.384 54.388 54.840 -0.113 0.000 0.814 77 L CB 1.285 43.206 42.059 -0.229 0.000 1.203 77 L HN 0.629 nan 8.230 nan 0.000 0.423 78 K N 2.645 123.056 120.400 0.017 0.000 2.483 78 K HA 0.349 4.669 4.320 0.001 0.000 0.256 78 K C -0.098 176.526 176.600 0.039 0.000 0.961 78 K CA -0.471 55.837 56.287 0.035 0.000 0.873 78 K CB 1.721 34.263 32.500 0.069 0.000 1.107 78 K HN 0.557 nan 8.250 nan 0.000 0.432 79 S N 1.572 117.251 115.700 -0.036 0.000 3.749 79 S HA -0.184 4.286 4.470 0.001 0.000 0.348 79 S C 0.926 175.302 174.600 -0.374 0.000 1.045 79 S CA 0.822 58.946 58.200 -0.127 0.000 1.051 79 S CB -1.431 61.750 63.200 -0.032 0.000 0.898 79 S HN 1.193 nan 8.310 nan 0.000 0.472 80 G N -0.829 107.840 108.800 -0.218 0.000 2.155 80 G HA2 -0.340 3.620 3.960 0.001 0.000 0.257 80 G HA3 -0.340 3.620 3.960 0.001 0.000 0.257 80 G C -0.213 174.611 174.900 -0.126 0.000 0.983 80 G CA 0.683 45.681 45.100 -0.170 0.000 0.676 80 G HN 0.793 nan 8.290 nan 0.000 0.528 81 Y N -0.621 119.747 120.300 0.112 0.000 2.364 81 Y HA 0.595 5.145 4.550 0.001 0.000 0.340 81 Y C 1.148 177.081 175.900 0.054 0.000 0.975 81 Y CA -1.477 56.693 58.100 0.118 0.000 1.089 81 Y CB 1.292 39.795 38.460 0.071 0.000 1.192 81 Y HN 0.057 nan 8.280 nan 0.000 0.454 82 I N 3.701 124.426 120.570 0.259 0.000 2.662 82 I HA -0.007 4.163 4.170 0.001 0.000 0.285 82 I C -0.295 175.917 176.117 0.158 0.000 1.161 82 I CA 0.958 62.348 61.300 0.151 0.000 1.415 82 I CB 0.184 38.241 38.000 0.095 0.000 1.385 82 I HN 0.644 nan 8.210 nan 0.000 0.552 83 T N 5.525 120.186 114.554 0.177 0.000 2.840 83 T HA 0.278 4.628 4.350 0.001 0.000 0.287 83 T C 0.037 174.804 174.700 0.112 0.000 0.991 83 T CA -0.528 61.638 62.100 0.110 0.000 0.964 83 T CB 0.909 69.832 68.868 0.092 0.000 0.954 83 T HN 0.538 nan 8.240 nan 0.000 0.438 87 K N -0.130 120.269 120.400 -0.002 0.000 2.118 87 K HA 0.851 5.171 4.320 0.001 0.000 0.267 87 K C 0.413 177.013 176.600 -0.001 0.000 0.991 87 K CA 0.133 56.413 56.287 -0.010 0.000 0.916 87 K CB 1.416 33.913 32.500 -0.004 0.000 1.041 87 K HN 1.419 nan 8.250 nan 0.000 0.455 88 G N -0.104 108.693 108.800 -0.005 0.000 2.364 88 G HA2 0.112 4.073 3.960 0.001 0.000 0.286 88 G HA3 0.112 4.073 3.960 0.001 0.000 0.286 88 G C -0.836 174.072 174.900 0.013 0.000 1.241 88 G CA -0.314 44.790 45.100 0.007 0.000 0.887 88 G HN 0.607 nan 8.290 nan 0.000 0.484 89 T N -1.803 112.762 114.554 0.019 0.000 2.856 89 T HA 0.045 4.396 4.350 0.001 0.000 0.329 89 T C 1.154 175.893 174.700 0.064 0.000 1.094 89 T CA 1.140 63.270 62.100 0.050 0.000 1.112 89 T CB 0.954 69.844 68.868 0.037 0.000 1.009 89 T HN 0.860 nan 8.240 nan 0.000 0.550 90 W N 1.565 122.822 121.300 -0.071 0.000 2.338 90 W HA -0.153 4.507 4.660 0.001 0.000 0.304 90 W C 2.382 178.825 176.519 -0.128 0.000 1.212 90 W CA 1.246 58.540 57.345 -0.085 0.000 1.264 90 W CB -0.843 28.572 29.460 -0.075 0.000 1.142 90 W HN 0.842 nan 8.180 nan 0.000 0.512 91 c N 0.685 119.329 118.600 0.073 0.000 2.429 91 c HA -0.177 4.394 4.570 0.001 0.000 0.277 91 c C 2.600 176.470 174.090 -0.366 0.000 1.262 91 c CA 1.521 57.724 56.329 -0.210 0.000 1.733 91 c CB -1.285 41.144 42.510 -0.135 0.000 2.010 91 c HN 0.332 nan 8.230 nan 0.000 0.483 92 K N 0.830 121.105 120.400 -0.208 0.000 2.074 92 K HA -0.215 4.106 4.320 0.001 0.000 0.209 92 K C 1.815 178.268 176.600 -0.245 0.000 1.048 92 K CA 1.772 57.980 56.287 -0.131 0.000 0.926 92 K CB -0.286 32.203 32.500 -0.018 0.000 0.713 92 K HN 0.649 nan 8.250 nan 0.000 0.444 93 E N 0.230 120.243 120.200 -0.312 0.000 2.152 93 E HA -0.140 4.211 4.350 0.001 0.000 0.192 93 E C 2.193 178.482 176.600 -0.518 0.000 0.983 93 E CA 0.606 56.778 56.400 -0.380 0.000 0.818 93 E CB 0.142 29.646 29.700 -0.326 0.000 0.758 93 E HN 0.252 nan 8.360 nan 0.000 0.467 94 Q N 0.467 119.846 119.800 -0.701 0.000 2.062 94 Q HA -0.023 4.317 4.340 0.001 0.000 0.196 94 Q C 2.352 178.048 176.000 -0.506 0.000 0.967 94 Q CA 0.827 56.192 55.803 -0.729 0.000 0.832 94 Q CB -0.094 27.962 28.738 -1.138 0.000 0.899 94 Q HN 0.364 nan 8.270 nan 0.000 0.442 95 I N 0.301 120.544 120.570 -0.545 0.000 2.163 95 I HA -0.330 3.840 4.170 0.001 0.000 0.243 95 I C 2.740 178.673 176.117 -0.306 0.000 1.085 95 I CA 1.050 62.086 61.300 -0.439 0.000 1.347 95 I CB -0.424 37.253 38.000 -0.539 0.000 1.044 95 I HN 0.265 nan 8.210 nan 0.000 0.408 96 c N 1.174 119.368 118.600 -0.676 0.000 2.413 96 c HA -0.214 4.356 4.570 0.001 0.000 0.276 96 c C 2.873 176.652 174.090 -0.517 0.000 1.248 96 c CA 1.824 57.452 56.329 -1.167 0.000 1.742 96 c CB -0.833 40.898 42.510 -1.299 0.000 2.017 96 c HN 0.548 nan 8.230 nan 0.000 0.481 97 E N 0.050 120.025 120.200 -0.375 0.000 2.110 97 E HA -0.156 4.194 4.350 0.001 0.000 0.193 97 E C 2.093 178.614 176.600 -0.132 0.000 0.988 97 E CA 2.148 58.408 56.400 -0.233 0.000 0.804 97 E CB -0.817 28.741 29.700 -0.237 0.000 0.745 97 E HN 0.746 nan 8.360 nan 0.000 0.458 98 c N 0.872 119.418 118.600 -0.091 0.000 2.436 98 c HA -0.109 4.461 4.570 0.001 0.000 0.277 98 c C 2.184 176.336 174.090 0.103 0.000 1.241 98 c CA 0.971 57.321 56.329 0.035 0.000 1.721 98 c CB -0.997 41.612 42.510 0.165 0.000 2.043 98 c HN 0.517 nan 8.230 nan 0.000 0.472 99 D N 0.140 120.590 120.400 0.084 0.000 2.104 99 D HA -0.136 4.504 4.640 0.001 0.000 0.194 99 D C 2.313 178.709 176.300 0.159 0.000 0.994 99 D CA 0.969 54.975 54.000 0.009 0.000 0.830 99 D CB -0.570 40.352 40.800 0.203 0.000 0.959 99 D HN 0.448 nan 8.370 nan 0.000 0.452 100 R N 0.716 121.224 120.500 0.013 0.000 2.083 100 R HA -0.125 4.215 4.340 0.001 0.000 0.237 100 R C 2.148 178.463 176.300 0.024 0.000 1.137 100 R CA 1.090 57.185 56.100 -0.007 0.000 0.951 100 R CB -0.351 29.901 30.300 -0.080 0.000 0.851 100 R HN 0.066 nan 8.270 nan 0.000 0.434 101 V N 0.983 120.904 119.914 0.012 0.000 2.295 101 V HA -0.232 3.889 4.120 0.001 0.000 0.246 101 V C 2.549 178.665 176.094 0.036 0.000 1.049 101 V CA 1.924 64.230 62.300 0.010 0.000 1.024 101 V CB -0.810 31.011 31.823 -0.004 0.000 0.648 101 V HN 0.527 nan 8.190 nan 0.000 0.447 102 A N 0.044 122.916 122.820 0.086 0.000 1.883 102 A HA -0.155 4.166 4.320 0.001 0.000 0.217 102 A C 2.447 180.062 177.584 0.052 0.000 1.186 102 A CA 2.279 54.374 52.037 0.097 0.000 0.624 102 A CB -0.911 18.150 19.000 0.102 0.000 0.822 102 A HN 0.578 nan 8.150 nan 0.000 0.444 103 A N -0.266 122.623 122.820 0.116 0.000 1.883 103 A HA -0.236 4.085 4.320 0.001 0.000 0.217 103 A C 2.067 179.587 177.584 -0.108 0.000 1.186 103 A CA 2.017 53.995 52.037 -0.098 0.000 0.624 103 A CB -0.680 18.290 19.000 -0.051 0.000 0.822 103 A HN 0.709 nan 8.150 nan 0.000 0.444 104 E N -0.708 119.474 120.200 -0.031 0.000 2.085 104 E HA -0.251 4.099 4.350 0.001 0.000 0.194 104 E C 2.070 178.637 176.600 -0.055 0.000 0.994 104 E CA 1.503 57.885 56.400 -0.029 0.000 0.801 104 E CB -0.427 29.273 29.700 0.001 0.000 0.743 104 E HN 0.609 nan 8.360 nan 0.000 0.453 105 c N 0.483 119.055 118.600 -0.047 0.000 2.413 105 c HA -0.112 4.458 4.570 0.001 0.000 0.276 105 c C 2.574 176.617 174.090 -0.079 0.000 1.248 105 c CA 0.837 57.138 56.329 -0.045 0.000 1.742 105 c CB -1.172 41.324 42.510 -0.024 0.000 2.017 105 c HN 0.518 nan 8.230 nan 0.000 0.481 106 L N 0.403 121.532 121.223 -0.157 0.000 2.093 106 L HA -0.100 4.240 4.340 0.001 0.000 0.208 106 L C 2.886 179.656 176.870 -0.166 0.000 1.085 106 L CA 1.792 56.487 54.840 -0.242 0.000 0.755 106 L CB -0.826 40.871 42.059 -0.603 0.000 0.904 106 L HN 0.413 nan 8.230 nan 0.000 0.435 107 R N 0.675 121.080 120.500 -0.158 0.000 2.070 107 R HA -0.213 4.128 4.340 0.001 0.000 0.233 107 R C 2.446 178.702 176.300 -0.073 0.000 1.137 107 R CA 1.720 57.746 56.100 -0.123 0.000 0.945 107 R CB -0.173 30.056 30.300 -0.119 0.000 0.845 107 R HN 0.097 nan 8.270 nan 0.000 0.430 108 R N -0.146 120.321 120.500 -0.054 0.000 2.152 108 R HA 0.002 4.342 4.340 0.001 0.000 0.232 108 R C 1.873 178.165 176.300 -0.012 0.000 1.117 108 R CA 1.711 57.793 56.100 -0.030 0.000 0.981 108 R CB 0.063 30.350 30.300 -0.022 0.000 0.870 108 R HN 0.207 nan 8.270 nan 0.000 0.451 109 S N 0.342 116.038 115.700 -0.007 0.000 2.522 109 S HA 0.030 4.501 4.470 0.001 0.000 0.227 109 S C 1.521 176.162 174.600 0.068 0.000 0.986 109 S CA 0.255 58.473 58.200 0.030 0.000 0.929 109 S CB -0.005 63.218 63.200 0.038 0.000 0.769 109 S HN 0.278 nan 8.310 nan 0.000 0.529 110 L N 2.018 123.266 121.223 0.042 0.000 2.189 110 L HA -0.176 4.165 4.340 0.001 0.000 0.214 110 L C 2.585 179.488 176.870 0.055 0.000 1.097 110 L CA 1.344 56.212 54.840 0.047 0.000 0.764 110 L CB -0.718 41.321 42.059 -0.033 0.000 0.900 110 L HN 0.451 nan 8.230 nan 0.000 0.436 111 S N -1.875 113.844 115.700 0.032 0.000 2.447 111 S HA -0.127 4.343 4.470 0.001 0.000 0.233 111 S C 1.629 176.249 174.600 0.033 0.000 1.006 111 S CA 1.268 59.481 58.200 0.023 0.000 0.957 111 S CB -0.470 62.735 63.200 0.008 0.000 0.773 111 S HN 0.584 nan 8.310 nan 0.000 0.507 112 T N -3.592 110.994 114.554 0.052 0.000 3.043 112 T HA 0.274 4.624 4.350 0.001 0.000 0.272 112 T C 0.168 174.893 174.700 0.042 0.000 0.990 112 T CA -0.652 61.465 62.100 0.029 0.000 0.897 112 T CB -0.670 68.206 68.868 0.012 0.000 1.111 112 T HN 0.332 nan 8.240 nan 0.000 0.529 113 Y N 3.405 123.699 120.300 -0.009 0.000 2.811 113 Y HA 0.272 4.822 4.550 0.001 0.000 0.334 113 Y C -0.015 175.898 175.900 0.021 0.000 1.247 113 Y CA 0.018 58.132 58.100 0.022 0.000 1.526 113 Y CB 0.362 38.807 38.460 -0.025 0.000 1.284 113 Y HN 0.068 nan 8.280 nan 0.000 0.586 114 K N 6.009 126.183 120.400 -0.377 0.000 2.535 114 K HA 0.185 4.505 4.320 0.001 0.000 0.253 114 K C 0.429 176.886 176.600 -0.238 0.000 0.953 114 K CA -0.774 55.340 56.287 -0.287 0.000 0.863 114 K CB 1.127 33.266 32.500 -0.603 0.000 1.111 114 K HN 0.700 nan 8.250 nan 0.000 0.431 115 N N 2.454 121.224 118.700 0.117 0.000 2.184 115 N HA -0.250 4.490 4.740 0.001 0.000 0.190 115 N C 1.244 176.820 175.510 0.110 0.000 1.011 115 N CA 1.633 54.832 53.050 0.249 0.000 0.867 115 N CB 0.222 38.882 38.487 0.288 0.000 0.993 115 N HN 0.716 nan 8.380 nan 0.000 0.433 116 E N -0.226 120.004 120.200 0.049 0.000 2.265 116 E HA -0.190 4.161 4.350 0.001 0.000 0.196 116 E C 1.031 177.760 176.600 0.214 0.000 0.996 116 E CA 0.934 57.405 56.400 0.117 0.000 0.832 116 E CB -0.557 29.208 29.700 0.108 0.000 0.756 116 E HN 0.588 nan 8.360 nan 0.000 0.491 117 Y N 0.485 120.602 120.300 -0.305 0.000 2.529 117 Y HA 0.152 4.703 4.550 0.001 0.000 0.290 117 Y C 1.215 176.759 175.900 -0.594 0.000 1.177 117 Y CA -0.777 56.960 58.100 -0.606 0.000 1.305 117 Y CB 0.225 37.865 38.460 -1.367 0.000 1.047 117 Y HN 0.016 nan 8.280 nan 0.000 0.522 118 M N 0.179 119.699 119.600 -0.134 0.000 2.238 118 M HA -0.008 4.472 4.480 0.001 0.000 0.347 118 M C -0.159 176.133 176.300 -0.015 0.000 1.173 118 M CA 0.495 55.706 55.300 -0.149 0.000 1.147 118 M CB 0.045 32.603 32.600 -0.070 0.000 1.547 118 M HN 0.314 nan 8.290 nan 0.000 0.455 119 F N 0.725 120.755 119.950 0.135 0.000 3.091 119 F HA -0.285 4.242 4.527 0.001 0.000 0.288 119 F C -0.007 175.824 175.800 0.050 0.000 0.907 119 F CA 0.050 58.096 58.000 0.077 0.000 1.028 119 F CB -2.785 36.203 39.000 -0.020 0.000 1.022 119 F HN 0.490 nan 8.300 nan 0.000 0.665 120 Y N 4.355 124.623 120.300 -0.052 0.000 2.895 120 Y HA 0.110 4.660 4.550 0.001 0.000 0.334 120 Y C -1.142 174.711 175.900 -0.079 0.000 1.261 120 Y CA -2.150 55.862 58.100 -0.146 0.000 1.560 120 Y CB 0.220 38.500 38.460 -0.301 0.000 1.253 120 Y HN -0.053 nan 8.280 nan 0.000 0.582 121 P HA -0.058 nan 4.420 nan 0.000 0.266 121 P C -0.395 176.708 177.300 -0.328 0.000 1.195 121 P CA 0.081 62.959 63.100 -0.370 0.000 0.768 121 P CB 0.843 32.297 31.700 -0.410 0.000 0.838 125 R N 0.761 121.144 120.500 -0.196 0.000 2.280 125 R HA 0.204 4.544 4.340 0.001 0.000 0.207 125 R C 0.433 176.727 176.300 -0.010 0.000 1.043 125 R CA 1.132 57.148 56.100 -0.140 0.000 1.006 125 R CB -0.592 29.504 30.300 -0.340 0.000 0.885 125 R HN 0.585 nan 8.270 nan 0.000 0.467 126 c N 0.056 118.642 118.600 -0.023 0.000 2.668 126 c HA 0.314 4.884 4.570 0.001 0.000 0.301 126 c C 1.226 175.314 174.090 -0.003 0.000 1.351 126 c CA -0.516 55.820 56.329 0.012 0.000 1.757 126 c CB -0.883 41.622 42.510 -0.010 0.000 2.179 126 c HN 0.272 nan 8.230 nan 0.000 0.586 127 R N 0.985 121.482 120.500 -0.006 0.000 2.515 127 R HA 0.135 4.476 4.340 0.001 0.000 0.294 127 R C 0.121 176.430 176.300 0.015 0.000 1.021 127 R CA 0.025 56.125 56.100 0.001 0.000 1.081 127 R CB 0.283 30.577 30.300 -0.010 0.000 1.263 127 R HN 0.685 nan 8.270 nan 0.000 0.557 128 E N 1.322 121.537 120.200 0.025 0.000 2.369 128 E HA 0.117 4.468 4.350 0.001 0.000 0.255 128 E C -2.376 174.250 176.600 0.043 0.000 1.172 128 E CA -1.959 54.458 56.400 0.029 0.000 0.932 128 E CB 0.210 29.928 29.700 0.031 0.000 1.040 128 E HN -0.134 nan 8.360 nan 0.000 0.454 129 P HA 0.007 nan 4.420 nan 0.000 0.267 129 P C -1.029 176.317 177.300 0.076 0.000 1.209 129 P CA 0.249 63.380 63.100 0.052 0.000 0.763 129 P CB 0.609 32.333 31.700 0.040 0.000 0.816 130 S N 2.360 118.128 115.700 0.112 0.000 2.546 130 S HA -0.049 4.421 4.470 0.001 0.000 0.290 130 S C 0.442 175.140 174.600 0.163 0.000 1.290 130 S CA -0.123 58.189 58.200 0.188 0.000 1.069 130 S CB -0.124 63.220 63.200 0.239 0.000 0.846 130 S HN 0.464 nan 8.310 nan 0.000 0.495 131 E N 2.489 122.770 120.200 0.134 0.000 2.366 131 E HA 0.057 4.407 4.350 0.001 0.000 0.266 131 E C 0.419 177.172 176.600 0.256 0.000 1.015 131 E CA -0.398 56.040 56.400 0.063 0.000 0.906 131 E CB 0.482 30.017 29.700 -0.274 0.000 0.979 131 E HN 0.675 nan 8.360 nan 0.000 0.443 132 T N 1.454 116.120 114.554 0.188 0.000 2.898 132 T HA 0.129 4.479 4.350 0.001 0.000 0.301 132 T C 0.650 175.492 174.700 0.237 0.000 1.049 132 T CA -1.010 61.198 62.100 0.180 0.000 1.095 132 T CB 0.694 69.626 68.868 0.106 0.000 0.976 132 T HN 0.437 nan 8.240 nan 0.000 0.539 133 c N 0.000 118.669 118.600 0.115 0.000 2.653 133 c HA 0.000 4.570 4.570 0.001 0.000 0.325 133 c CA 0.000 56.331 56.329 0.004 0.000 1.963 133 c CB 0.000 42.441 42.510 -0.116 0.000 2.134 133 c HN 0.000 nan 8.230 nan 0.000 0.568