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_B DATA FIRST_RESID 1 DATA SEQUENCE HLLQFNKMIK FETRXKNAIP FYAFYGcYcG WGGRGRPKDA TDRccFVHDc DATA SEQUENCE cYGKLAXXKX cXXXXXNTKW DIYPYSLKSG YITcXGKGTW cEEQIcEcDR DATA SEQUENCE VAAEcLRRSL STYKYGYMFY PDXSRcRGPS 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 H HA 0.000 nan 4.556 nan 0.000 0.296 1 H C 0.000 175.380 175.328 0.086 0.000 0.993 1 H CA 0.000 56.030 56.048 -0.030 0.000 1.023 1 H CB 0.000 29.766 29.762 0.006 0.000 1.292 2 L N 2.601 123.828 121.223 0.006 0.000 2.021 2 L HA -0.256 4.084 4.340 0.000 0.000 0.215 2 L C 1.597 178.696 176.870 0.382 0.000 1.074 2 L CA 1.683 56.640 54.840 0.195 0.000 0.760 2 L CB -0.187 41.892 42.059 0.034 0.000 0.889 2 L HN 0.545 nan 8.230 nan 0.000 0.433 3 L N -0.685 120.902 121.223 0.606 0.000 2.275 3 L HA -0.208 4.132 4.340 0.000 0.000 0.215 3 L C 2.546 179.545 176.870 0.215 0.000 1.119 3 L CA 1.474 56.512 54.840 0.330 0.000 0.790 3 L CB -0.558 41.642 42.059 0.235 0.000 0.919 3 L HN 0.313 nan 8.230 nan 0.000 0.443 4 Q N -2.112 117.816 119.800 0.212 0.000 2.137 4 Q HA -0.166 4.174 4.340 0.000 0.000 0.198 4 Q C 2.113 178.198 176.000 0.142 0.000 0.960 4 Q CA 1.057 56.933 55.803 0.121 0.000 0.847 4 Q CB -0.222 28.450 28.738 -0.109 0.000 0.915 4 Q HN 0.387 nan 8.270 nan 0.000 0.448 5 F N 2.530 122.505 119.950 0.042 0.000 2.134 5 F HA -0.187 4.340 4.527 0.000 0.000 0.299 5 F C 1.581 177.367 175.800 -0.024 0.000 1.097 5 F CA 1.322 59.329 58.000 0.013 0.000 1.264 5 F CB -0.369 38.654 39.000 0.039 0.000 1.001 5 F HN 0.042 nan 8.300 nan 0.000 0.479 6 N N 0.683 119.344 118.700 -0.065 0.000 2.223 6 N HA -0.166 4.574 4.740 0.000 0.000 0.185 6 N C 1.905 177.381 175.510 -0.057 0.000 1.016 6 N CA 1.066 54.012 53.050 -0.173 0.000 0.863 6 N CB -0.429 38.030 38.487 -0.047 0.000 0.983 6 N HN 0.382 nan 8.380 nan 0.000 0.429 7 K N 0.419 120.848 120.400 0.049 0.000 2.057 7 K HA 0.062 4.382 4.320 0.000 0.000 0.206 7 K C 2.003 178.678 176.600 0.125 0.000 1.050 7 K CA 0.833 57.188 56.287 0.114 0.000 0.935 7 K CB 0.014 32.636 32.500 0.204 0.000 0.715 7 K HN 0.072 nan 8.250 nan 0.000 0.439 8 M N 0.409 120.059 119.600 0.083 0.000 2.108 8 M HA -0.199 4.281 4.480 0.000 0.000 0.261 8 M C 2.082 178.426 176.300 0.073 0.000 1.066 8 M CA 1.585 56.945 55.300 0.100 0.000 1.107 8 M CB -0.312 32.328 32.600 0.067 0.000 1.356 8 M HN 0.184 nan 8.290 nan 0.000 0.406 9 I N -0.388 120.115 120.570 -0.112 0.000 2.226 9 I HA -0.290 3.880 4.170 0.000 0.000 0.245 9 I C 2.672 178.734 176.117 -0.092 0.000 1.100 9 I CA 1.014 62.173 61.300 -0.235 0.000 1.374 9 I CB -0.487 37.224 38.000 -0.482 0.000 1.057 9 I HN 0.229 nan 8.210 nan 0.000 0.413 10 K N 0.899 121.294 120.400 -0.009 0.000 2.026 10 K HA -0.204 4.116 4.320 0.000 0.000 0.208 10 K C 2.141 178.780 176.600 0.065 0.000 1.048 10 K CA 1.696 58.002 56.287 0.032 0.000 0.929 10 K CB -0.599 31.940 32.500 0.065 0.000 0.713 10 K HN 0.181 nan 8.250 nan 0.000 0.439 11 F N 2.332 122.273 119.950 -0.015 0.000 2.095 11 F HA -0.200 4.327 4.527 0.000 0.000 0.298 11 F C 2.095 177.886 175.800 -0.016 0.000 1.104 11 F CA 1.643 59.646 58.000 0.004 0.000 1.232 11 F CB 0.051 39.079 39.000 0.046 0.000 0.987 11 F HN 0.069 nan 8.300 nan 0.000 0.475 12 E N -0.406 119.831 120.200 0.062 0.000 2.046 12 E HA -0.133 4.218 4.350 0.000 0.000 0.190 12 E C 2.315 178.833 176.600 -0.136 0.000 0.982 12 E CA 2.030 58.394 56.400 -0.060 0.000 0.800 12 E CB -0.819 28.886 29.700 0.008 0.000 0.756 12 E HN 0.555 nan 8.360 nan 0.000 0.449 13 T N -2.516 111.964 114.554 -0.123 0.000 2.990 13 T HA 0.241 4.591 4.350 0.000 0.000 0.250 13 T C 0.604 175.219 174.700 -0.142 0.000 1.041 13 T CA -0.227 61.798 62.100 -0.125 0.000 1.010 13 T CB 0.993 69.815 68.868 -0.077 0.000 1.003 13 T HN 0.020 nan 8.240 nan 0.000 0.499 17 N N 0.945 119.713 118.700 0.114 0.000 2.518 17 N HA 0.084 4.824 4.740 0.000 0.000 0.266 17 N C 0.855 176.496 175.510 0.218 0.000 1.196 17 N CA 0.312 53.459 53.050 0.162 0.000 0.947 17 N CB 1.446 40.047 38.487 0.189 0.000 1.098 17 N HN 0.771 nan 8.380 nan 0.000 0.450 18 A N 2.368 125.259 122.820 0.118 0.000 1.917 18 A HA -0.123 4.197 4.320 0.000 0.000 0.219 18 A C 0.803 178.419 177.584 0.054 0.000 1.182 18 A CA 1.254 53.345 52.037 0.090 0.000 0.633 18 A CB -0.224 18.712 19.000 -0.106 0.000 0.819 18 A HN 0.585 nan 8.150 nan 0.000 0.448 19 I N 0.193 120.790 120.570 0.046 0.000 2.336 19 I HA 0.285 4.455 4.170 0.000 0.000 0.292 19 I C -1.552 174.637 176.117 0.121 0.000 0.991 19 I CA -2.062 59.259 61.300 0.036 0.000 1.227 19 I CB 1.863 39.901 38.000 0.064 0.000 1.366 19 I HN 0.070 nan 8.210 nan 0.000 0.466 20 P HA 0.105 nan 4.420 nan 0.000 0.267 20 P C 1.402 178.601 177.300 -0.168 0.000 1.289 20 P CA 0.409 63.551 63.100 0.070 0.000 0.866 20 P CB 0.201 32.023 31.700 0.203 0.000 1.309 21 F N -1.084 118.821 119.950 -0.075 0.000 2.333 21 F HA -0.099 4.428 4.527 0.000 0.000 0.300 21 F C 1.641 177.177 175.800 -0.441 0.000 1.083 21 F CA 1.418 59.252 58.000 -0.276 0.000 1.395 21 F CB -0.438 38.263 39.000 -0.497 0.000 1.056 21 F HN -0.081 nan 8.300 nan 0.000 0.529 22 Y N -2.457 117.883 120.300 0.067 0.000 2.572 22 Y HA 0.384 4.935 4.550 0.000 0.000 0.274 22 Y C 2.002 177.811 175.900 -0.152 0.000 1.135 22 Y CA -0.045 58.045 58.100 -0.017 0.000 1.230 22 Y CB -0.856 37.527 38.460 -0.128 0.000 1.293 22 Y HN -0.145 nan 8.280 nan 0.000 0.501 23 A N 0.059 122.727 122.820 -0.254 0.000 2.139 23 A HA -0.147 4.173 4.320 0.000 0.000 0.221 23 A C 0.748 177.857 177.584 -0.792 0.000 1.159 23 A CA 1.882 53.534 52.037 -0.641 0.000 0.662 23 A CB -1.164 17.205 19.000 -1.051 0.000 0.796 23 A HN 0.487 nan 8.150 nan 0.000 0.463 24 F N -4.307 115.687 119.950 0.072 0.000 2.901 24 F HA 0.293 4.820 4.527 0.000 0.000 0.329 24 F C 0.162 175.992 175.800 0.049 0.000 1.185 24 F CA -1.249 56.790 58.000 0.066 0.000 1.114 24 F CB -0.256 38.788 39.000 0.073 0.000 1.199 24 F HN 0.117 nan 8.300 nan 0.000 0.513 25 Y N 2.267 122.600 120.300 0.054 0.000 2.397 25 Y HA 0.469 5.019 4.550 0.000 0.000 0.335 25 Y C 1.309 177.209 175.900 -0.001 0.000 1.213 25 Y CA 0.926 59.026 58.100 -0.001 0.000 1.391 25 Y CB 0.296 38.749 38.460 -0.011 0.000 1.293 25 Y HN 0.384 nan 8.280 nan 0.000 0.557 26 G N 2.648 111.174 108.800 -0.456 0.000 2.582 26 G HA2 -0.336 3.624 3.960 0.000 0.000 0.300 26 G HA3 -0.336 3.624 3.960 0.000 0.000 0.300 26 G C 0.414 175.259 174.900 -0.092 0.000 1.300 26 G CA 0.179 45.009 45.100 -0.450 0.000 0.959 26 G HN 0.965 nan 8.290 nan 0.000 0.548 27 c N -0.964 117.599 118.600 -0.061 0.000 2.884 27 c HA 0.594 5.164 4.570 0.000 0.000 0.287 27 c C 1.207 175.086 174.090 -0.353 0.000 1.310 27 c CA 0.473 56.739 56.329 -0.105 0.000 1.725 27 c CB -1.311 41.122 42.510 -0.129 0.000 2.060 27 c HN 0.506 nan 8.230 nan 0.000 0.618 28 Y N -2.905 117.468 120.300 0.120 0.000 2.438 28 Y HA 0.096 4.646 4.550 0.000 0.000 0.274 28 Y C 2.194 178.170 175.900 0.127 0.000 1.085 28 Y CA -0.028 58.160 58.100 0.146 0.000 1.199 28 Y CB -0.349 38.236 38.460 0.208 0.000 1.317 28 Y HN 0.187 nan 8.280 nan 0.000 0.545 29 c N 0.811 119.565 118.600 0.257 0.000 2.419 29 c HA 0.052 4.622 4.570 0.000 0.000 0.283 29 c C 2.129 176.286 174.090 0.111 0.000 1.373 29 c CA 0.879 57.316 56.329 0.180 0.000 1.781 29 c CB -1.597 41.044 42.510 0.218 0.000 1.886 29 c HN 0.597 nan 8.230 nan 0.000 0.520 30 G N -1.340 107.539 108.800 0.131 0.000 2.447 30 G HA2 0.250 4.210 3.960 0.000 0.000 0.269 30 G HA3 0.250 4.210 3.960 0.000 0.000 0.269 30 G C 0.553 175.515 174.900 0.104 0.000 1.455 30 G CA 0.377 45.550 45.100 0.121 0.000 1.061 30 G HN 0.699 nan 8.290 nan 0.000 0.545 31 W N -0.112 121.264 121.300 0.128 0.000 2.987 31 W HA 0.639 5.300 4.660 0.000 0.000 0.441 31 W C 0.618 177.199 176.519 0.104 0.000 0.853 31 W CA -0.167 57.246 57.345 0.113 0.000 2.222 31 W CB -0.349 nan 29.460 nan 0.000 1.139 31 W HN 1.084 nan 8.180 nan 0.000 0.819 32 G N -1.397 107.460 108.800 0.096 0.000 3.349 32 G HA2 0.656 4.616 3.960 0.000 0.000 0.155 32 G HA3 0.656 4.616 3.960 0.000 0.000 0.155 32 G C 0.462 175.401 174.900 0.065 0.000 1.219 32 G CA 0.491 45.636 45.100 0.075 0.000 1.356 32 G HN 1.937 nan 8.290 nan 0.000 0.687 33 G N -0.548 108.231 108.800 -0.036 0.000 3.187 33 G HA2 0.567 4.527 3.960 0.000 0.000 0.682 33 G HA3 0.567 4.527 3.960 0.000 0.000 0.682 33 G C -0.653 174.056 174.900 -0.319 0.000 1.266 33 G CA 0.492 45.429 45.100 -0.271 0.000 0.902 33 G HN 1.857 nan 8.290 nan 0.000 0.589 34 R N 1.251 121.311 120.500 -0.734 0.000 2.829 34 R HA 0.849 5.189 4.340 0.000 0.000 0.283 34 R C 0.758 176.936 176.300 -0.203 0.000 1.013 34 R CA 0.184 56.150 56.100 -0.224 0.000 0.848 34 R CB 0.493 30.762 30.300 -0.050 0.000 1.291 34 R HN 2.603 nan 8.270 nan 0.000 0.496 35 G N 0.850 109.699 108.800 0.081 0.000 2.512 35 G HA2 -0.246 3.714 3.960 0.000 0.000 0.240 35 G HA3 -0.246 3.714 3.960 0.000 0.000 0.240 35 G C -1.143 173.875 174.900 0.196 0.000 1.246 35 G CA 0.152 45.305 45.100 0.089 0.000 0.919 35 G HN 0.892 nan 8.290 nan 0.000 0.577 36 R N 0.660 121.232 120.500 0.120 0.000 2.664 36 R HA 0.629 4.970 4.340 0.000 0.000 0.286 36 R C -2.733 173.617 176.300 0.083 0.000 0.967 36 R CA -1.757 54.375 56.100 0.053 0.000 0.933 36 R CB 1.704 31.986 30.300 -0.030 0.000 1.146 36 R HN 0.332 nan 8.270 nan 0.000 0.468 37 P HA 0.052 nan 4.420 nan 0.000 0.271 37 P C -0.318 176.905 177.300 -0.129 0.000 1.233 37 P CA -0.182 62.901 63.100 -0.029 0.000 0.764 37 P CB 0.808 32.378 31.700 -0.217 0.000 0.825 38 K N 2.168 122.426 120.400 -0.236 0.000 2.209 38 K HA -0.070 4.250 4.320 0.000 0.000 0.204 38 K C 0.685 177.045 176.600 -0.400 0.000 1.048 38 K CA 1.553 57.570 56.287 -0.450 0.000 0.940 38 K CB -0.207 31.664 32.500 -1.049 0.000 0.729 38 K HN 0.679 nan 8.250 nan 0.000 0.451 39 D N -3.751 116.485 120.400 -0.273 0.000 2.865 39 D HA 0.135 4.775 4.640 0.000 0.000 0.343 39 D C 0.614 176.882 176.300 -0.053 0.000 1.372 39 D CA 0.056 53.974 54.000 -0.135 0.000 0.862 39 D CB 0.078 40.810 40.800 -0.113 0.000 1.425 39 D HN -0.170 nan 8.370 nan 0.000 0.501 40 A N 0.251 123.062 122.820 -0.015 0.000 1.869 40 A HA -0.193 4.127 4.320 0.000 0.000 0.218 40 A C 2.054 179.635 177.584 -0.005 0.000 1.203 40 A CA 3.461 55.496 52.037 -0.004 0.000 0.638 40 A CB -1.634 17.372 19.000 0.010 0.000 0.831 40 A HN 0.660 nan 8.150 nan 0.000 0.450 41 T N -0.442 114.104 114.554 -0.014 0.000 2.607 41 T HA -0.212 4.138 4.350 0.000 0.000 0.267 41 T C 1.741 176.428 174.700 -0.022 0.000 1.049 41 T CA 1.977 64.029 62.100 -0.079 0.000 1.162 41 T CB -0.561 68.104 68.868 -0.339 0.000 0.863 41 T HN 0.614 nan 8.240 nan 0.000 0.424 42 D N 0.242 120.691 120.400 0.082 0.000 2.182 42 D HA -0.082 4.558 4.640 0.000 0.000 0.201 42 D C 2.271 178.649 176.300 0.130 0.000 0.986 42 D CA 0.919 55.020 54.000 0.168 0.000 0.847 42 D CB -0.165 40.690 40.800 0.092 0.000 0.942 42 D HN 0.255 nan 8.370 nan 0.000 0.467 43 R N -0.756 119.775 120.500 0.051 0.000 2.092 43 R HA -0.064 4.276 4.340 0.000 0.000 0.231 43 R C 2.283 178.640 176.300 0.096 0.000 1.119 43 R CA 1.325 57.456 56.100 0.052 0.000 0.970 43 R CB -0.403 29.894 30.300 -0.004 0.000 0.864 43 R HN 0.243 nan 8.270 nan 0.000 0.440 44 c N -0.544 118.084 118.600 0.048 0.000 2.413 44 c HA -0.142 4.428 4.570 0.000 0.000 0.276 44 c C 2.768 176.889 174.090 0.051 0.000 1.248 44 c CA 0.564 56.908 56.329 0.025 0.000 1.742 44 c CB -0.930 41.563 42.510 -0.029 0.000 2.017 44 c HN 0.674 nan 8.230 nan 0.000 0.481 45 c N -0.133 118.514 118.600 0.079 0.000 2.432 45 c HA -0.067 4.504 4.570 0.000 0.000 0.280 45 c C 2.373 176.536 174.090 0.122 0.000 1.353 45 c CA 0.488 56.884 56.329 0.112 0.000 1.766 45 c CB -1.722 40.888 42.510 0.166 0.000 1.924 45 c HN 0.666 nan 8.230 nan 0.000 0.509 46 F N 1.955 121.857 119.950 -0.081 0.000 2.084 46 F HA -0.118 4.409 4.527 0.000 0.000 0.296 46 F C 2.249 177.919 175.800 -0.217 0.000 1.111 46 F CA 1.747 59.543 58.000 -0.340 0.000 1.224 46 F CB -0.696 38.003 39.000 -0.501 0.000 0.991 46 F HN 0.024 nan 8.300 nan 0.000 0.471 47 V N 0.588 120.404 119.914 -0.162 0.000 2.469 47 V HA -0.329 3.791 4.120 0.000 0.000 0.251 47 V C 2.590 178.538 176.094 -0.243 0.000 1.064 47 V CA 2.276 64.439 62.300 -0.229 0.000 1.066 47 V CB -1.117 30.671 31.823 -0.058 0.000 0.667 47 V HN 0.541 nan 8.190 nan 0.000 0.461 48 H N 0.275 119.182 119.070 -0.271 0.000 2.326 48 H HA -0.145 4.411 4.556 0.000 0.000 0.301 48 H C 2.116 177.187 175.328 -0.429 0.000 1.081 48 H CA 1.902 57.729 56.048 -0.369 0.000 1.334 48 H CB 0.069 29.611 29.762 -0.367 0.000 1.385 48 H HN 0.413 nan 8.280 nan 0.000 0.504 49 D N 0.129 120.372 120.400 -0.262 0.000 2.123 49 D HA -0.145 4.495 4.640 0.000 0.000 0.196 49 D C 2.566 178.702 176.300 -0.275 0.000 0.992 49 D CA 1.093 54.956 54.000 -0.228 0.000 0.833 49 D CB -0.785 39.955 40.800 -0.099 0.000 0.954 49 D HN 0.345 nan 8.370 nan 0.000 0.455 50 c N 0.328 118.677 118.600 -0.417 0.000 2.432 50 c HA -0.153 4.417 4.570 0.000 0.000 0.277 50 c C 3.058 177.001 174.090 -0.245 0.000 1.249 50 c CA 0.277 56.383 56.329 -0.372 0.000 1.725 50 c CB -1.013 41.188 42.510 -0.515 0.000 2.028 50 c HN 0.501 nan 8.230 nan 0.000 0.477 51 c N -0.224 118.211 118.600 -0.274 0.000 2.413 51 c HA -0.168 4.402 4.570 0.000 0.000 0.276 51 c C 2.624 176.634 174.090 -0.133 0.000 1.236 51 c CA 1.152 57.348 56.329 -0.223 0.000 1.735 51 c CB -1.544 40.789 42.510 -0.295 0.000 2.031 51 c HN 0.656 nan 8.230 nan 0.000 0.474 52 Y N 1.271 121.320 120.300 -0.419 0.000 2.242 52 Y HA 0.052 4.602 4.550 0.000 0.000 0.291 52 Y C 2.690 178.457 175.900 -0.221 0.000 1.137 52 Y CA 1.313 59.202 58.100 -0.351 0.000 1.181 52 Y CB -1.413 36.828 38.460 -0.365 0.000 0.989 52 Y HN 0.425 nan 8.280 nan 0.000 0.527 53 G N -0.297 108.485 108.800 -0.031 0.000 2.462 53 G HA2 -0.254 3.706 3.960 0.000 0.000 0.220 53 G HA3 -0.254 3.706 3.960 0.000 0.000 0.220 53 G C 1.562 176.437 174.900 -0.043 0.000 1.121 53 G CA 0.633 45.706 45.100 -0.045 0.000 0.758 53 G HN 0.340 nan 8.290 nan 0.000 0.559 54 K N -0.238 120.130 120.400 -0.053 0.000 2.505 54 K HA 0.275 4.595 4.320 0.000 0.000 0.192 54 K C 0.442 177.052 176.600 0.016 0.000 1.025 54 K CA 0.031 56.307 56.287 -0.018 0.000 1.086 54 K CB 0.139 32.626 32.500 -0.023 0.000 0.840 54 K HN 0.296 nan 8.250 nan 0.000 0.514 55 L N 0.531 121.733 121.223 -0.036 0.000 3.186 55 L HA 0.327 4.667 4.340 0.000 0.000 0.292 55 L C 0.368 177.217 176.870 -0.034 0.000 1.303 55 L CA -0.654 54.167 54.840 -0.031 0.000 0.940 55 L CB 0.362 42.303 42.059 -0.197 0.000 1.358 55 L HN -0.016 nan 8.230 nan 0.000 0.581 68 T N -0.738 113.563 114.554 -0.422 0.000 2.759 68 T HA -0.136 4.215 4.350 0.000 0.000 0.269 68 T C 1.453 175.739 174.700 -0.689 0.000 1.042 68 T CA 1.124 62.748 62.100 -0.795 0.000 1.140 68 T CB 0.083 68.138 68.868 -1.355 0.000 0.864 68 T HN 0.335 nan 8.240 nan 0.000 0.455 69 K N -0.143 119.872 120.400 -0.642 0.000 2.116 69 K HA 0.047 4.367 4.320 0.000 0.000 0.203 69 K C 1.839 177.799 176.600 -1.067 0.000 1.052 69 K CA 1.327 57.054 56.287 -0.933 0.000 0.952 69 K CB -0.084 31.558 32.500 -1.430 0.000 0.729 69 K HN 0.604 nan 8.250 nan 0.000 0.446 70 W N 0.882 122.051 121.300 -0.219 0.000 2.940 70 W HA 0.146 4.806 4.660 0.000 0.000 0.297 70 W C -0.108 176.404 176.519 -0.011 0.000 1.149 70 W CA -1.089 56.103 57.345 -0.256 0.000 1.564 70 W CB 0.329 29.717 29.460 -0.120 0.000 1.010 70 W HN -0.188 nan 8.180 nan 0.000 0.578 71 D N 1.665 122.141 120.400 0.127 0.000 2.493 71 D HA 0.070 4.710 4.640 0.000 0.000 0.240 71 D C -0.144 176.219 176.300 0.105 0.000 1.142 71 D CA 0.734 54.805 54.000 0.118 0.000 0.872 71 D CB 0.771 41.604 40.800 0.054 0.000 1.173 71 D HN -0.079 nan 8.370 nan 0.000 0.467 72 I N 3.933 124.555 120.570 0.088 0.000 2.304 72 I HA 0.139 4.309 4.170 0.000 0.000 0.291 72 I C -0.317 175.789 176.117 -0.019 0.000 1.018 72 I CA -0.852 60.430 61.300 -0.030 0.000 1.260 72 I CB 0.236 38.233 38.000 -0.004 0.000 1.390 72 I HN 0.278 nan 8.210 nan 0.000 0.475 73 Y N 5.036 125.404 120.300 0.114 0.000 2.567 73 Y HA 0.876 5.426 4.550 0.000 0.000 0.333 73 Y C -2.639 173.354 175.900 0.155 0.000 1.106 73 Y CA -3.132 55.022 58.100 0.089 0.000 1.157 73 Y CB -0.642 37.841 38.460 0.038 0.000 1.277 73 Y HN 0.302 nan 8.280 nan 0.000 0.490 74 P HA 0.572 nan 4.420 nan 0.000 0.296 74 P C -2.077 175.471 177.300 0.413 0.000 1.301 74 P CA -0.050 63.222 63.100 0.288 0.000 0.862 74 P CB 0.786 32.557 31.700 0.119 0.000 1.046 75 Y N -1.303 119.073 120.300 0.127 0.000 2.689 75 Y HA 0.795 5.345 4.550 0.000 0.000 0.333 75 Y C -0.769 175.117 175.900 -0.023 0.000 1.208 75 Y CA -1.377 56.757 58.100 0.058 0.000 1.055 75 Y CB 0.442 38.975 38.460 0.123 0.000 1.304 75 Y HN 0.361 nan 8.280 nan 0.000 0.455 76 S N 0.718 116.344 115.700 -0.123 0.000 2.548 76 S HA 0.679 5.150 4.470 0.000 0.000 0.286 76 S C -0.648 173.793 174.600 -0.266 0.000 1.098 76 S CA -0.790 57.242 58.200 -0.281 0.000 0.930 76 S CB 1.123 64.199 63.200 -0.207 0.000 1.070 76 S HN 0.813 nan 8.310 nan 0.000 0.480 77 L N 3.402 124.402 121.223 -0.371 0.000 2.966 77 L HA 0.336 4.676 4.340 0.000 0.000 0.262 77 L C 1.950 178.619 176.870 -0.335 0.000 1.165 77 L CA -0.072 54.446 54.840 -0.537 0.000 0.978 77 L CB -0.058 41.530 42.059 -0.785 0.000 1.337 77 L HN 0.607 nan 8.230 nan 0.000 0.563 78 K N 1.089 121.340 120.400 -0.250 0.000 2.113 78 K HA -0.137 4.183 4.320 0.000 0.000 0.208 78 K C 1.883 178.395 176.600 -0.147 0.000 1.047 78 K CA 1.924 58.118 56.287 -0.155 0.000 0.928 78 K CB -0.090 32.323 32.500 -0.145 0.000 0.716 78 K HN 0.052 nan 8.250 nan 0.000 0.446 79 S N -0.952 114.578 115.700 -0.284 0.000 2.507 79 S HA 0.061 4.531 4.470 0.000 0.000 0.235 79 S C 1.302 175.802 174.600 -0.167 0.000 0.988 79 S CA 0.912 58.895 58.200 -0.361 0.000 0.944 79 S CB -0.148 62.494 63.200 -0.930 0.000 0.762 79 S HN 0.734 nan 8.310 nan 0.000 0.526 80 G N 0.340 109.127 108.800 -0.021 0.000 2.213 80 G HA2 -0.224 3.736 3.960 0.000 0.000 0.226 80 G HA3 -0.224 3.736 3.960 0.000 0.000 0.226 80 G C -0.091 175.127 174.900 0.530 0.000 0.992 80 G CA 0.093 45.371 45.100 0.296 0.000 0.632 80 G HN 0.672 nan 8.290 nan 0.000 0.511 81 Y N -0.834 119.605 120.300 0.233 0.000 2.581 81 Y HA 0.785 5.335 4.550 0.000 0.000 0.345 81 Y C 0.141 176.080 175.900 0.065 0.000 1.036 81 Y CA -2.214 56.027 58.100 0.235 0.000 1.042 81 Y CB 0.973 39.516 38.460 0.139 0.000 1.289 81 Y HN 0.086 nan 8.280 nan 0.000 0.471 82 I N 2.744 123.425 120.570 0.185 0.000 2.517 82 I HA 0.171 4.341 4.170 0.000 0.000 0.285 82 I C -0.302 175.870 176.117 0.092 0.000 1.106 82 I CA 0.513 61.841 61.300 0.047 0.000 1.402 82 I CB 0.677 38.725 38.000 0.081 0.000 1.399 82 I HN 0.683 nan 8.210 nan 0.000 0.535 83 T N 5.535 120.104 114.554 0.025 0.000 2.812 83 T HA 0.331 4.681 4.350 0.000 0.000 0.282 83 T C -0.146 174.591 174.700 0.062 0.000 0.990 83 T CA -0.387 61.735 62.100 0.036 0.000 0.960 83 T CB 1.000 69.840 68.868 -0.047 0.000 0.948 83 T HN 0.557 nan 8.240 nan 0.000 0.438 87 K N -0.226 120.186 120.400 0.019 0.000 2.237 87 K HA 0.635 4.955 4.320 0.000 0.000 0.270 87 K C 0.493 177.113 176.600 0.032 0.000 1.015 87 K CA 0.619 56.917 56.287 0.019 0.000 0.949 87 K CB 1.562 34.075 32.500 0.021 0.000 0.976 87 K HN 0.915 nan 8.250 nan 0.000 0.472 88 G N 0.381 109.203 108.800 0.036 0.000 2.635 88 G HA2 0.100 4.060 3.960 0.000 0.000 0.194 88 G HA3 0.100 4.060 3.960 0.000 0.000 0.194 88 G C -0.654 174.283 174.900 0.062 0.000 1.198 88 G CA -0.486 44.644 45.100 0.051 0.000 0.972 88 G HN 0.568 nan 8.290 nan 0.000 0.520 89 T N -1.966 112.632 114.554 0.073 0.000 2.813 89 T HA 0.171 4.521 4.350 0.000 0.000 0.297 89 T C 1.052 175.830 174.700 0.131 0.000 1.036 89 T CA 0.680 62.845 62.100 0.108 0.000 1.044 89 T CB 1.392 70.324 68.868 0.107 0.000 0.993 89 T HN 0.669 nan 8.240 nan 0.000 0.535 90 W N 0.800 122.092 121.300 -0.013 0.000 2.335 90 W HA -0.149 4.511 4.660 0.000 0.000 0.311 90 W C 2.377 178.873 176.519 -0.038 0.000 1.213 90 W CA 1.076 58.405 57.345 -0.027 0.000 1.274 90 W CB -0.982 28.461 29.460 -0.029 0.000 1.148 90 W HN 0.807 nan 8.180 nan 0.000 0.498 91 c N 0.707 119.356 118.600 0.082 0.000 2.413 91 c HA -0.226 4.344 4.570 0.000 0.000 0.277 91 c C 2.502 176.472 174.090 -0.200 0.000 1.228 91 c CA 1.797 58.041 56.329 -0.142 0.000 1.731 91 c CB -1.343 41.192 42.510 0.042 0.000 2.042 91 c HN 0.431 nan 8.230 nan 0.000 0.468 92 E N 0.422 120.588 120.200 -0.056 0.000 2.130 92 E HA -0.237 4.113 4.350 0.000 0.000 0.196 92 E C 1.988 178.506 176.600 -0.136 0.000 0.998 92 E CA 1.424 57.831 56.400 0.011 0.000 0.806 92 E CB -0.235 29.524 29.700 0.099 0.000 0.738 92 E HN 0.709 nan 8.360 nan 0.000 0.459 93 E N 0.454 120.531 120.200 -0.206 0.000 2.072 93 E HA -0.154 4.196 4.350 0.000 0.000 0.190 93 E C 2.253 178.607 176.600 -0.411 0.000 0.982 93 E CA 0.608 56.842 56.400 -0.278 0.000 0.803 93 E CB 0.046 29.618 29.700 -0.212 0.000 0.755 93 E HN 0.176 nan 8.360 nan 0.000 0.453 94 Q N 0.591 120.044 119.800 -0.578 0.000 2.050 94 Q HA -0.122 4.218 4.340 0.000 0.000 0.202 94 Q C 2.359 178.078 176.000 -0.468 0.000 0.980 94 Q CA 1.103 56.527 55.803 -0.632 0.000 0.840 94 Q CB -0.227 27.889 28.738 -1.037 0.000 0.898 94 Q HN 0.395 nan 8.270 nan 0.000 0.424 95 I N 0.037 120.344 120.570 -0.438 0.000 2.142 95 I HA -0.312 3.858 4.170 0.000 0.000 0.240 95 I C 2.765 178.636 176.117 -0.411 0.000 1.078 95 I CA 1.029 62.116 61.300 -0.356 0.000 1.343 95 I CB -0.541 37.319 38.000 -0.234 0.000 1.046 95 I HN 0.259 nan 8.210 nan 0.000 0.405 96 c N 1.148 119.283 118.600 -0.776 0.000 2.413 96 c HA -0.209 4.361 4.570 0.000 0.000 0.277 96 c C 2.845 176.580 174.090 -0.592 0.000 1.265 96 c CA 1.753 57.318 56.329 -1.274 0.000 1.752 96 c CB -0.853 40.830 42.510 -1.378 0.000 1.998 96 c HN 0.516 nan 8.230 nan 0.000 0.489 97 E N 0.090 120.039 120.200 -0.418 0.000 2.077 97 E HA -0.138 4.212 4.350 0.000 0.000 0.193 97 E C 2.170 178.634 176.600 -0.226 0.000 0.989 97 E CA 2.073 58.310 56.400 -0.272 0.000 0.800 97 E CB -0.847 28.705 29.700 -0.246 0.000 0.746 97 E HN 0.741 nan 8.360 nan 0.000 0.452 98 c N 1.054 119.505 118.600 -0.249 0.000 2.413 98 c HA -0.151 4.419 4.570 0.000 0.000 0.277 98 c C 2.203 176.187 174.090 -0.177 0.000 1.228 98 c CA 1.123 57.311 56.329 -0.235 0.000 1.731 98 c CB -1.065 41.283 42.510 -0.269 0.000 2.042 98 c HN 0.514 nan 8.230 nan 0.000 0.468 99 D N -0.019 120.249 120.400 -0.220 0.000 2.123 99 D HA -0.142 4.498 4.640 0.000 0.000 0.196 99 D C 2.259 178.543 176.300 -0.026 0.000 0.992 99 D CA 1.036 54.854 54.000 -0.304 0.000 0.833 99 D CB -0.573 40.115 40.800 -0.188 0.000 0.954 99 D HN 0.514 nan 8.370 nan 0.000 0.455 100 R N 0.713 121.158 120.500 -0.092 0.000 2.073 100 R HA -0.106 4.234 4.340 0.000 0.000 0.234 100 R C 2.133 178.436 176.300 0.005 0.000 1.134 100 R CA 1.044 57.123 56.100 -0.035 0.000 0.952 100 R CB -0.310 29.944 30.300 -0.078 0.000 0.850 100 R HN 0.024 nan 8.270 nan 0.000 0.433 101 V N 1.196 121.094 119.914 -0.028 0.000 2.343 101 V HA -0.236 3.884 4.120 0.000 0.000 0.247 101 V C 2.521 178.622 176.094 0.011 0.000 1.051 101 V CA 1.946 64.236 62.300 -0.017 0.000 1.036 101 V CB -0.729 31.067 31.823 -0.046 0.000 0.654 101 V HN 0.566 nan 8.190 nan 0.000 0.451 102 A N -0.062 122.788 122.820 0.051 0.000 1.877 102 A HA -0.104 4.216 4.320 0.000 0.000 0.216 102 A C 2.442 180.055 177.584 0.048 0.000 1.186 102 A CA 2.062 54.146 52.037 0.079 0.000 0.620 102 A CB -0.828 18.250 19.000 0.130 0.000 0.822 102 A HN 0.565 nan 8.150 nan 0.000 0.443 103 A N -0.398 122.496 122.820 0.124 0.000 1.908 103 A HA -0.163 4.157 4.320 0.000 0.000 0.218 103 A C 1.925 179.482 177.584 -0.045 0.000 1.181 103 A CA 2.105 54.136 52.037 -0.010 0.000 0.627 103 A CB -0.508 18.530 19.000 0.063 0.000 0.818 103 A HN 0.471 nan 8.150 nan 0.000 0.445 104 E N -0.919 119.285 120.200 0.008 0.000 2.077 104 E HA -0.151 4.199 4.350 0.000 0.000 0.193 104 E C 2.045 178.626 176.600 -0.031 0.000 0.989 104 E CA 1.069 57.471 56.400 0.003 0.000 0.800 104 E CB -0.830 28.883 29.700 0.023 0.000 0.746 104 E HN 0.625 nan 8.360 nan 0.000 0.452 105 c N 0.152 118.731 118.600 -0.034 0.000 2.413 105 c HA -0.109 4.461 4.570 0.000 0.000 0.277 105 c C 2.408 176.455 174.090 -0.072 0.000 1.265 105 c CA 0.694 56.998 56.329 -0.041 0.000 1.752 105 c CB -1.098 41.394 42.510 -0.030 0.000 1.998 105 c HN 0.388 nan 8.230 nan 0.000 0.489 106 L N 0.467 121.607 121.223 -0.138 0.000 2.093 106 L HA -0.085 4.255 4.340 0.000 0.000 0.208 106 L C 3.013 179.802 176.870 -0.135 0.000 1.085 106 L CA 1.723 56.433 54.840 -0.217 0.000 0.755 106 L CB -0.826 40.906 42.059 -0.545 0.000 0.904 106 L HN 0.381 nan 8.230 nan 0.000 0.435 107 R N 0.747 121.176 120.500 -0.118 0.000 2.148 107 R HA -0.104 4.236 4.340 0.000 0.000 0.223 107 R C 2.190 178.460 176.300 -0.049 0.000 1.088 107 R CA 1.031 57.082 56.100 -0.082 0.000 0.985 107 R CB 0.010 30.265 30.300 -0.076 0.000 0.880 107 R HN 0.326 nan 8.270 nan 0.000 0.451 108 R N -0.513 119.964 120.500 -0.039 0.000 2.193 108 R HA 0.081 4.421 4.340 0.000 0.000 0.213 108 R C 1.525 177.820 176.300 -0.009 0.000 1.055 108 R CA 1.032 57.119 56.100 -0.022 0.000 0.995 108 R CB 0.254 30.542 30.300 -0.019 0.000 0.893 108 R HN 0.097 nan 8.270 nan 0.000 0.459 109 S N 0.660 116.356 115.700 -0.008 0.000 2.556 109 S HA 0.154 4.625 4.470 0.000 0.000 0.216 109 S C 1.605 176.238 174.600 0.056 0.000 0.970 109 S CA -0.140 58.071 58.200 0.019 0.000 0.912 109 S CB 0.205 63.410 63.200 0.009 0.000 0.790 109 S HN 0.182 nan 8.310 nan 0.000 0.504 110 L N 1.318 122.562 121.223 0.035 0.000 2.043 110 L HA -0.189 4.151 4.340 0.000 0.000 0.212 110 L C 2.396 179.312 176.870 0.077 0.000 1.075 110 L CA 1.085 55.950 54.840 0.042 0.000 0.752 110 L CB -0.700 41.342 42.059 -0.029 0.000 0.891 110 L HN 0.285 nan 8.230 nan 0.000 0.432 111 S N -0.920 114.812 115.700 0.054 0.000 2.407 111 S HA -0.202 4.268 4.470 0.000 0.000 0.235 111 S C 1.649 176.308 174.600 0.098 0.000 1.036 111 S CA 1.971 60.208 58.200 0.063 0.000 1.013 111 S CB -0.408 62.817 63.200 0.041 0.000 0.820 111 S HN 0.693 nan 8.310 nan 0.000 0.476 112 T N -2.394 112.229 114.554 0.117 0.000 3.129 112 T HA 0.247 4.597 4.350 0.000 0.000 0.267 112 T C 0.015 174.836 174.700 0.203 0.000 1.018 112 T CA -0.601 61.583 62.100 0.140 0.000 0.903 112 T CB -0.441 68.492 68.868 0.109 0.000 1.067 112 T HN 0.278 nan 8.240 nan 0.000 0.549 113 Y N 3.426 123.775 120.300 0.081 0.000 2.569 113 Y HA 0.339 4.889 4.550 0.000 0.000 0.332 113 Y C -0.071 175.937 175.900 0.179 0.000 1.120 113 Y CA -0.491 57.663 58.100 0.091 0.000 1.416 113 Y CB 0.359 38.778 38.460 -0.067 0.000 1.210 113 Y HN 0.077 nan 8.280 nan 0.000 0.528 114 K N 6.927 127.321 120.400 -0.009 0.000 2.339 114 K HA 0.124 4.444 4.320 0.000 0.000 0.264 114 K C -0.088 176.450 176.600 -0.103 0.000 0.986 114 K CA -0.723 55.596 56.287 0.054 0.000 0.866 114 K CB 1.032 33.544 32.500 0.020 0.000 1.103 114 K HN 0.702 nan 8.250 nan 0.000 0.441 115 Y N 1.305 121.620 120.300 0.025 0.000 2.228 115 Y HA -0.249 4.301 4.550 0.000 0.000 0.285 115 Y C 2.320 178.184 175.900 -0.061 0.000 1.178 115 Y CA 1.957 60.108 58.100 0.086 0.000 1.202 115 Y CB -0.396 38.172 38.460 0.180 0.000 0.974 115 Y HN 0.913 nan 8.280 nan 0.000 0.527 116 G N -2.005 106.793 108.800 -0.002 0.000 2.498 116 G HA2 -0.253 3.708 3.960 0.000 0.000 0.219 116 G HA3 -0.253 3.708 3.960 0.000 0.000 0.219 116 G C 1.165 175.941 174.900 -0.206 0.000 1.119 116 G CA 0.564 45.588 45.100 -0.126 0.000 0.766 116 G HN 0.530 nan 8.290 nan 0.000 0.552 117 Y N -0.996 119.110 120.300 -0.322 0.000 2.500 117 Y HA 0.277 4.827 4.550 0.000 0.000 0.270 117 Y C 2.635 178.098 175.900 -0.728 0.000 1.134 117 Y CA -0.257 57.419 58.100 -0.708 0.000 1.293 117 Y CB 0.114 37.694 38.460 -1.467 0.000 1.063 117 Y HN 0.117 nan 8.280 nan 0.000 0.534 118 M N -0.176 119.207 119.600 -0.361 0.000 2.151 118 M HA -0.263 4.217 4.480 0.000 0.000 0.256 118 M C -0.339 175.664 176.300 -0.495 0.000 1.072 118 M CA 2.123 57.187 55.300 -0.394 0.000 1.090 118 M CB -0.134 32.191 32.600 -0.460 0.000 1.294 118 M HN 0.127 nan 8.290 nan 0.000 0.415 119 F N -0.491 119.520 119.950 0.102 0.000 2.334 119 F HA 0.264 4.791 4.527 0.000 0.000 0.343 119 F C -0.937 174.932 175.800 0.114 0.000 1.136 119 F CA -0.869 57.180 58.000 0.082 0.000 1.237 119 F CB -0.108 38.870 39.000 -0.036 0.000 1.525 119 F HN -0.030 nan 8.300 nan 0.000 0.528 120 Y N 4.782 125.121 120.300 0.065 0.000 2.327 120 Y HA 0.331 4.881 4.550 0.000 0.000 0.336 120 Y C -1.860 174.068 175.900 0.047 0.000 1.035 120 Y CA -3.197 54.927 58.100 0.041 0.000 1.165 120 Y CB 0.839 39.299 38.460 -0.000 0.000 1.181 120 Y HN 0.262 nan 8.280 nan 0.000 0.494 121 P HA 0.019 nan 4.420 nan 0.000 0.270 121 P C -0.487 176.784 177.300 -0.048 0.000 1.242 121 P CA -0.229 62.820 63.100 -0.085 0.000 0.768 121 P CB 0.762 32.367 31.700 -0.158 0.000 0.820 125 R N 1.488 121.956 120.500 -0.053 0.000 2.048 125 R HA 0.091 4.431 4.340 0.000 0.000 0.224 125 R C 1.049 177.340 176.300 -0.015 0.000 1.163 125 R CA 1.498 57.564 56.100 -0.056 0.000 0.956 125 R CB -0.611 29.613 30.300 -0.127 0.000 0.849 125 R HN 0.531 nan 8.270 nan 0.000 0.435 126 c N 3.109 121.718 118.600 0.015 0.000 3.155 126 c HA 0.286 4.856 4.570 0.000 0.000 0.476 126 c C 1.111 175.218 174.090 0.029 0.000 1.027 126 c CA -1.234 55.136 56.329 0.068 0.000 1.093 126 c CB -1.675 40.929 42.510 0.156 0.000 1.497 126 c HN 0.322 nan 8.230 nan 0.000 0.586 127 R N 2.806 123.319 120.500 0.021 0.000 1.357 127 R HA 0.671 5.011 4.340 0.000 0.000 0.099 127 R C 1.114 177.431 176.300 0.028 0.000 1.519 127 R CA 1.440 57.551 56.100 0.018 0.000 1.981 127 R CB -1.113 29.194 30.300 0.013 0.000 1.068 127 R HN 1.470 nan 8.270 nan 0.000 0.638 128 G N -0.214 108.602 108.800 0.027 0.000 2.877 128 G HA2 -0.172 3.788 3.960 0.000 0.000 0.279 128 G HA3 -0.172 3.788 3.960 0.000 0.000 0.279 128 G C -2.288 172.634 174.900 0.037 0.000 1.431 128 G CA -0.255 44.863 45.100 0.029 0.000 0.883 128 G HN 0.678 nan 8.290 nan 0.000 0.547 129 P HA 0.291 nan 4.420 nan 0.000 0.270 129 P C 0.091 177.430 177.300 0.065 0.000 1.242 129 P CA 0.159 63.286 63.100 0.044 0.000 0.768 129 P CB 0.683 32.403 31.700 0.032 0.000 0.820 130 S N 2.826 118.584 115.700 0.097 0.000 2.515 130 S HA 0.004 4.475 4.470 0.000 0.000 0.285 130 S C 0.483 175.174 174.600 0.152 0.000 1.265 130 S CA -0.203 58.099 58.200 0.169 0.000 1.079 130 S CB 0.019 63.341 63.200 0.203 0.000 0.877 130 S HN 0.497 nan 8.310 nan 0.000 0.493 131 E N 2.719 122.988 120.200 0.116 0.000 2.415 131 E HA 0.041 4.391 4.350 0.000 0.000 0.263 131 E C 0.340 177.082 176.600 0.238 0.000 0.995 131 E CA -0.331 56.090 56.400 0.035 0.000 0.915 131 E CB 0.508 30.027 29.700 -0.302 0.000 0.951 131 E HN 0.668 nan 8.360 nan 0.000 0.449 132 T N 1.481 116.144 114.554 0.181 0.000 2.913 132 T HA 0.152 4.502 4.350 0.000 0.000 0.297 132 T C 0.722 175.567 174.700 0.242 0.000 1.029 132 T CA -1.048 61.161 62.100 0.182 0.000 1.104 132 T CB 0.687 69.612 68.868 0.095 0.000 0.964 132 T HN 0.456 nan 8.240 nan 0.000 0.532 133 c N 0.000 118.660 118.600 0.100 0.000 2.653 133 c HA 0.000 4.570 4.570 0.000 0.000 0.325 133 c CA 0.000 56.306 56.329 -0.039 0.000 1.963 133 c CB 0.000 42.414 42.510 -0.159 0.000 2.134 133 c HN 0.000 nan 8.230 nan 0.000 0.568