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 1rnt_1_A DATA FIRST_RESID 1 DATA SEQUENCE AcDYTcGSNc YSSSDVSTAQ AAGYKLHEDG ETVGSNSYPH KYNNYEGFDF DATA SEQUENCE SVSSPYYEWP ILSSGDVYSG GSPGADRVVF NENNQLAGVI THTGASGNNF DATA SEQUENCE VEcT 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.562 177.584 -0.036 0.000 1.274 1 A CA 0.000 52.018 52.037 -0.032 0.000 0.836 1 A CB 0.000 18.980 19.000 -0.034 0.000 0.831 2 c N 1.496 120.071 118.600 -0.042 0.000 2.514 2 c HA 0.351 4.922 4.570 0.003 0.000 0.392 2 c C 1.389 175.435 174.090 -0.075 0.000 1.294 2 c CA -0.146 56.158 56.329 -0.041 0.000 1.957 2 c CB -0.230 42.256 42.510 -0.041 0.000 2.541 2 c HN 0.846 nan 8.230 nan 0.000 0.569 3 D N 0.317 120.666 120.400 -0.084 0.000 2.149 3 D HA -0.018 4.624 4.640 0.003 0.000 0.201 3 D C -0.329 175.661 176.300 -0.517 0.000 0.972 3 D CA 1.666 55.492 54.000 -0.291 0.000 0.835 3 D CB 0.208 40.834 40.800 -0.289 0.000 0.966 3 D HN 0.680 nan 8.370 nan 0.000 0.476 4 Y N -0.752 119.584 120.300 0.060 0.000 2.386 4 Y HA 0.258 4.809 4.550 0.003 0.000 0.334 4 Y C 0.048 175.988 175.900 0.067 0.000 1.002 4 Y CA -0.989 57.157 58.100 0.076 0.000 1.068 4 Y CB 2.188 40.725 38.460 0.128 0.000 1.203 4 Y HN -0.369 nan 8.280 nan 0.000 0.443 5 T N 1.319 115.970 114.554 0.161 0.000 2.791 5 T HA 0.476 4.828 4.350 0.003 0.000 0.288 5 T C -1.020 173.737 174.700 0.096 0.000 0.999 5 T CA -0.444 61.697 62.100 0.068 0.000 0.952 5 T CB -0.037 68.833 68.868 0.003 0.000 0.938 5 T HN 0.733 nan 8.240 nan 0.000 0.444 6 c N 5.283 123.937 118.600 0.092 0.000 2.170 6 c HA 0.797 5.369 4.570 0.003 0.000 0.339 6 c C 1.763 175.888 174.090 0.058 0.000 1.056 6 c CA 0.257 56.654 56.329 0.113 0.000 1.535 6 c CB -1.277 41.361 42.510 0.214 0.000 1.785 6 c HN 1.412 nan 8.230 nan 0.000 0.440 7 G N 3.640 112.469 108.800 0.048 0.000 2.557 7 G HA2 -0.296 3.666 3.960 0.003 0.000 0.292 7 G HA3 -0.296 3.666 3.960 0.003 0.000 0.292 7 G C 1.159 176.061 174.900 0.003 0.000 1.162 7 G CA 0.592 45.710 45.100 0.031 0.000 0.964 7 G HN 0.557 nan 8.290 nan 0.000 0.541 8 S N 1.733 117.426 115.700 -0.012 0.000 2.524 8 S HA 0.199 4.671 4.470 0.003 0.000 0.216 8 S C 0.680 175.232 174.600 -0.081 0.000 0.987 8 S CA 0.173 58.352 58.200 -0.034 0.000 0.909 8 S CB 0.029 63.216 63.200 -0.021 0.000 0.781 8 S HN 0.559 nan 8.310 nan 0.000 0.521 9 N N 1.247 119.882 118.700 -0.109 0.000 2.455 9 N HA 0.259 5.000 4.740 0.003 0.000 0.280 9 N C -1.023 174.221 175.510 -0.444 0.000 1.055 9 N CA -0.158 52.727 53.050 -0.275 0.000 0.961 9 N CB 1.277 39.622 38.487 -0.237 0.000 1.121 9 N HN 0.118 nan 8.380 nan 0.000 0.476 10 c N 4.207 122.487 118.600 -0.533 0.000 2.281 10 c HA 0.577 5.149 4.570 0.003 0.000 0.325 10 c C -1.056 172.695 174.090 -0.566 0.000 1.282 10 c CA -0.571 55.510 56.329 -0.413 0.000 1.640 10 c CB -1.530 40.860 42.510 -0.200 0.000 2.288 10 c HN 0.631 nan 8.230 nan 0.000 0.507 11 Y N 3.857 124.203 120.300 0.076 0.000 2.425 11 Y HA 0.507 5.058 4.550 0.003 0.000 0.344 11 Y C 0.703 176.677 175.900 0.122 0.000 0.969 11 Y CA -0.618 57.542 58.100 0.102 0.000 1.052 11 Y CB 1.847 40.386 38.460 0.132 0.000 1.215 11 Y HN 0.722 nan 8.280 nan 0.000 0.451 12 S N -0.064 115.787 115.700 0.252 0.000 2.693 12 S HA 0.251 4.722 4.470 0.003 0.000 0.276 12 S C 0.847 175.577 174.600 0.217 0.000 1.192 12 S CA -0.493 57.801 58.200 0.157 0.000 0.994 12 S CB 1.542 64.797 63.200 0.093 0.000 1.012 12 S HN 0.673 nan 8.310 nan 0.000 0.550 13 S N 1.274 117.068 115.700 0.157 0.000 2.383 13 S HA -0.136 4.336 4.470 0.003 0.000 0.229 13 S C 2.265 176.926 174.600 0.103 0.000 1.030 13 S CA 1.591 59.891 58.200 0.167 0.000 1.002 13 S CB -0.815 62.436 63.200 0.084 0.000 0.829 13 S HN 0.907 nan 8.310 nan 0.000 0.467 14 S N 2.054 117.799 115.700 0.076 0.000 2.368 14 S HA -0.146 4.326 4.470 0.003 0.000 0.225 14 S C 1.395 176.026 174.600 0.052 0.000 1.030 14 S CA 1.201 59.430 58.200 0.048 0.000 0.999 14 S CB -0.599 62.625 63.200 0.039 0.000 0.844 14 S HN 0.366 nan 8.310 nan 0.000 0.459 15 D N 1.558 122.010 120.400 0.086 0.000 2.117 15 D HA -0.042 4.600 4.640 0.003 0.000 0.197 15 D C 2.158 178.457 176.300 -0.002 0.000 0.987 15 D CA 1.098 55.145 54.000 0.080 0.000 0.829 15 D CB -0.506 40.406 40.800 0.187 0.000 0.961 15 D HN 0.344 nan 8.370 nan 0.000 0.460 16 V N 0.960 120.870 119.914 -0.006 0.000 2.358 16 V HA -0.181 3.941 4.120 0.003 0.000 0.246 16 V C 2.449 178.497 176.094 -0.076 0.000 1.047 16 V CA 1.576 63.814 62.300 -0.103 0.000 1.035 16 V CB -0.425 31.324 31.823 -0.123 0.000 0.658 16 V HN 0.133 nan 8.190 nan 0.000 0.452 17 S N -0.360 115.318 115.700 -0.037 0.000 2.402 17 S HA -0.183 4.288 4.470 0.003 0.000 0.229 17 S C 2.048 176.610 174.600 -0.064 0.000 1.021 17 S CA 1.795 59.961 58.200 -0.057 0.000 0.974 17 S CB -0.387 62.792 63.200 -0.036 0.000 0.800 17 S HN 0.658 nan 8.310 nan 0.000 0.484 18 T N 2.469 117.005 114.554 -0.030 0.000 2.737 18 T HA 0.011 4.363 4.350 0.003 0.000 0.265 18 T C 2.230 176.928 174.700 -0.003 0.000 1.038 18 T CA 1.201 63.293 62.100 -0.015 0.000 1.144 18 T CB -0.518 68.359 68.868 0.015 0.000 0.866 18 T HN 0.469 nan 8.240 nan 0.000 0.434 19 A N 1.243 124.083 122.820 0.032 0.000 1.883 19 A HA -0.198 4.124 4.320 0.003 0.000 0.217 19 A C 2.286 179.888 177.584 0.030 0.000 1.186 19 A CA 1.988 54.129 52.037 0.174 0.000 0.624 19 A CB -0.818 18.259 19.000 0.129 0.000 0.822 19 A HN 0.558 nan 8.150 nan 0.000 0.444 20 Q N -0.649 119.091 119.800 -0.100 0.000 2.050 20 Q HA -0.143 4.198 4.340 0.003 0.000 0.202 20 Q C 2.247 177.979 176.000 -0.447 0.000 0.980 20 Q CA 1.687 57.309 55.803 -0.300 0.000 0.840 20 Q CB -0.369 28.232 28.738 -0.228 0.000 0.898 20 Q HN 0.594 nan 8.270 nan 0.000 0.424 21 A N 0.757 123.408 122.820 -0.283 0.000 1.940 21 A HA -0.187 4.134 4.320 0.003 0.000 0.219 21 A C 2.240 179.645 177.584 -0.298 0.000 1.176 21 A CA 1.881 53.771 52.037 -0.245 0.000 0.631 21 A CB -0.944 17.969 19.000 -0.146 0.000 0.814 21 A HN 0.579 nan 8.150 nan 0.000 0.446 22 A N -0.570 122.045 122.820 -0.341 0.000 1.855 22 A HA 0.169 4.490 4.320 0.003 0.000 0.215 22 A C 2.466 179.518 177.584 -0.887 0.000 1.191 22 A CA 1.892 53.675 52.037 -0.423 0.000 0.613 22 A CB -1.470 17.433 19.000 -0.162 0.000 0.829 22 A HN 0.743 nan 8.150 nan 0.000 0.442 23 G N -1.831 106.101 108.800 -1.447 0.000 2.446 23 G HA2 -0.295 3.666 3.960 0.003 0.000 0.217 23 G HA3 -0.295 3.666 3.960 0.003 0.000 0.217 23 G C 1.612 176.059 174.900 -0.756 0.000 1.168 23 G CA 1.308 45.469 45.100 -1.564 0.000 0.771 23 G HN 0.580 nan 8.290 nan 0.000 0.551 24 Y N 1.917 121.591 120.300 -1.043 0.000 2.242 24 Y HA -0.088 4.463 4.550 0.002 0.000 0.291 24 Y C 2.816 178.535 175.900 -0.302 0.000 1.137 24 Y CA 2.040 59.729 58.100 -0.685 0.000 1.181 24 Y CB 0.136 38.161 38.460 -0.726 0.000 0.989 24 Y HN 0.196 nan 8.280 nan 0.000 0.527 25 K N 0.606 120.820 120.400 -0.311 0.000 2.155 25 K HA -0.146 4.176 4.320 0.003 0.000 0.203 25 K C 1.765 178.201 176.600 -0.273 0.000 1.052 25 K CA 1.586 57.715 56.287 -0.263 0.000 0.948 25 K CB -0.826 31.575 32.500 -0.166 0.000 0.728 25 K HN 0.482 nan 8.250 nan 0.000 0.448 26 L N 1.125 122.181 121.223 -0.279 0.000 2.093 26 L HA -0.122 4.220 4.340 0.003 0.000 0.208 26 L C 2.987 179.762 176.870 -0.158 0.000 1.085 26 L CA 1.492 56.225 54.840 -0.178 0.000 0.755 26 L CB -0.547 41.424 42.059 -0.147 0.000 0.904 26 L HN 0.428 nan 8.230 nan 0.000 0.435 27 H N 0.390 119.287 119.070 -0.287 0.000 2.321 27 H HA -0.184 4.373 4.556 0.002 0.000 0.300 27 H C 1.882 176.986 175.328 -0.373 0.000 1.087 27 H CA 2.066 57.924 56.048 -0.316 0.000 1.319 27 H CB 0.273 29.821 29.762 -0.357 0.000 1.379 27 H HN 0.442 nan 8.280 nan 0.000 0.501 28 E N 0.095 119.915 120.200 -0.634 0.000 2.110 28 E HA -0.147 4.205 4.350 0.003 0.000 0.193 28 E C 1.520 177.908 176.600 -0.353 0.000 0.988 28 E CA 1.223 57.293 56.400 -0.551 0.000 0.804 28 E CB 0.071 29.505 29.700 -0.444 0.000 0.745 28 E HN 0.522 nan 8.360 nan 0.000 0.458 29 D N -0.632 119.605 120.400 -0.270 0.000 2.355 29 D HA 0.037 4.679 4.640 0.003 0.000 0.218 29 D C 1.012 177.220 176.300 -0.153 0.000 1.004 29 D CA 0.846 54.741 54.000 -0.174 0.000 0.880 29 D CB 0.311 41.036 40.800 -0.126 0.000 0.911 29 D HN 0.283 nan 8.370 nan 0.000 0.528 30 G N 1.302 109.988 108.800 -0.191 0.000 2.198 30 G HA2 -0.323 3.639 3.960 0.003 0.000 0.260 30 G HA3 -0.323 3.639 3.960 0.003 0.000 0.260 30 G C -0.004 174.866 174.900 -0.050 0.000 1.025 30 G CA 0.203 45.226 45.100 -0.128 0.000 0.769 30 G HN 0.339 nan 8.290 nan 0.000 0.507 31 E N -0.402 119.776 120.200 -0.036 0.000 2.214 31 E HA 0.684 5.035 4.350 0.003 0.000 0.274 31 E C 0.009 176.660 176.600 0.084 0.000 0.977 31 E CA -0.318 56.093 56.400 0.018 0.000 0.827 31 E CB 1.548 31.252 29.700 0.007 0.000 1.130 31 E HN 0.086 nan 8.360 nan 0.000 0.394 32 T N 1.280 115.910 114.554 0.125 0.000 2.893 32 T HA 0.545 4.897 4.350 0.003 0.000 0.291 32 T C -1.457 173.389 174.700 0.243 0.000 1.028 32 T CA -0.528 61.699 62.100 0.210 0.000 0.995 32 T CB 1.507 70.470 68.868 0.158 0.000 1.051 32 T HN 0.166 nan 8.240 nan 0.000 0.470 33 V N 2.091 122.230 119.914 0.374 0.000 2.876 33 V HA 0.908 5.030 4.120 0.003 0.000 0.312 33 V C 0.018 176.353 176.094 0.402 0.000 1.085 33 V CA 0.774 63.269 62.300 0.324 0.000 0.945 33 V CB 1.501 33.510 31.823 0.309 0.000 1.017 33 V HN 1.355 nan 8.190 nan 0.000 0.428 34 G N 3.762 112.721 108.800 0.264 0.000 2.699 34 G HA2 -0.131 3.831 3.960 0.003 0.000 0.686 34 G HA3 -0.131 3.831 3.960 0.003 0.000 0.686 34 G C 0.483 175.507 174.900 0.206 0.000 1.301 34 G CA -0.011 45.287 45.100 0.330 0.000 0.816 34 G HN 1.022 nan 8.290 nan 0.000 0.595 35 S N -0.185 115.620 115.700 0.176 0.000 2.447 35 S HA -0.051 4.421 4.470 0.003 0.000 0.233 35 S C 1.840 176.469 174.600 0.047 0.000 1.006 35 S CA 1.504 59.764 58.200 0.100 0.000 0.957 35 S CB -0.227 63.028 63.200 0.092 0.000 0.773 35 S HN 0.599 nan 8.310 nan 0.000 0.507 36 N N 0.648 119.356 118.700 0.014 0.000 2.336 36 N HA 0.148 4.889 4.740 0.003 0.000 0.189 36 N C -0.579 174.773 175.510 -0.263 0.000 1.113 36 N CA -0.079 52.863 53.050 -0.180 0.000 0.858 36 N CB 0.280 38.555 38.487 -0.354 0.000 0.970 36 N HN -0.019 nan 8.380 nan 0.000 0.471 37 S N 0.978 116.630 115.700 -0.081 0.000 3.477 37 S HA -0.199 4.273 4.470 0.003 0.000 0.426 37 S C -0.908 173.738 174.600 0.076 0.000 0.874 37 S CA 0.327 58.554 58.200 0.044 0.000 1.341 37 S CB -1.306 61.923 63.200 0.048 0.000 0.917 37 S HN 0.341 nan 8.310 nan 0.000 0.607 38 Y N 1.924 122.443 120.300 0.364 0.000 2.310 38 Y HA 0.481 5.033 4.550 0.002 0.000 0.326 38 Y C -1.512 174.741 175.900 0.588 0.000 1.151 38 Y CA -2.118 56.228 58.100 0.410 0.000 1.195 38 Y CB 0.592 39.190 38.460 0.229 0.000 1.210 38 Y HN 0.187 nan 8.280 nan 0.000 0.483 39 P HA 0.165 nan 4.420 nan 0.000 0.277 39 P C -1.172 176.403 177.300 0.458 0.000 1.240 39 P CA 0.034 63.536 63.100 0.670 0.000 0.798 39 P CB 1.221 33.272 31.700 0.586 0.000 0.979 40 H N -1.576 117.736 119.070 0.404 0.000 2.985 40 H HA 0.532 5.090 4.556 0.002 0.000 0.360 40 H C -0.543 174.967 175.328 0.304 0.000 1.221 40 H CA -1.361 54.859 56.048 0.285 0.000 1.121 40 H CB 0.699 30.534 29.762 0.122 0.000 1.854 40 H HN 0.210 nan 8.280 nan 0.000 0.551 41 K N 0.758 121.451 120.400 0.488 0.000 2.485 41 K HA 0.052 4.374 4.320 0.003 0.000 0.277 41 K C -1.304 175.425 176.600 0.214 0.000 0.990 41 K CA -0.080 56.303 56.287 0.160 0.000 0.994 41 K CB 0.170 32.705 32.500 0.058 0.000 0.906 41 K HN 0.710 nan 8.250 nan 0.000 0.488 42 Y N 4.004 124.229 120.300 -0.124 0.000 2.345 42 Y HA 0.213 4.765 4.550 0.002 0.000 0.331 42 Y C -0.042 175.805 175.900 -0.088 0.000 0.959 42 Y CA -0.396 57.656 58.100 -0.080 0.000 1.204 42 Y CB 0.886 39.269 38.460 -0.128 0.000 1.135 42 Y HN 0.731 nan 8.280 nan 0.000 0.477 43 N N 3.310 121.590 118.700 -0.699 0.000 2.494 43 N HA -0.108 4.633 4.740 0.003 0.000 0.182 43 N C -0.009 175.108 175.510 -0.656 0.000 1.076 43 N CA 0.648 53.319 53.050 -0.632 0.000 0.908 43 N CB -0.067 37.970 38.487 -0.751 0.000 0.967 43 N HN 0.662 nan 8.380 nan 0.000 0.449 44 N N -0.775 117.239 118.700 -1.144 0.000 2.758 44 N HA -0.214 4.527 4.740 0.003 0.000 0.248 44 N C -0.368 174.963 175.510 -0.298 0.000 1.076 44 N CA 0.210 52.919 53.050 -0.568 0.000 0.696 44 N CB -1.433 37.036 38.487 -0.030 0.000 0.979 44 N HN 0.299 nan 8.380 nan 0.000 0.550 45 Y N 0.147 120.292 120.300 -0.258 0.000 2.165 45 Y HA -0.150 4.401 4.550 0.003 0.000 0.286 45 Y C 2.142 177.939 175.900 -0.171 0.000 1.155 45 Y CA 1.589 59.602 58.100 -0.144 0.000 1.164 45 Y CB -0.402 38.014 38.460 -0.074 0.000 0.978 45 Y HN 0.259 nan 8.280 nan 0.000 0.513 46 E N -0.484 119.671 120.200 -0.074 0.000 2.171 46 E HA -0.058 4.294 4.350 0.003 0.000 0.197 46 E C 1.845 178.164 176.600 -0.467 0.000 0.997 46 E CA 1.268 57.454 56.400 -0.357 0.000 0.810 46 E CB -0.634 28.570 29.700 -0.827 0.000 0.738 46 E HN 0.485 nan 8.360 nan 0.000 0.467 47 G N -0.182 108.395 108.800 -0.371 0.000 2.204 47 G HA2 -0.265 3.697 3.960 0.003 0.000 0.244 47 G HA3 -0.265 3.697 3.960 0.003 0.000 0.244 47 G C -0.388 174.329 174.900 -0.305 0.000 1.062 47 G CA -0.252 44.691 45.100 -0.263 0.000 0.798 47 G HN 0.111 nan 8.290 nan 0.000 0.496 48 F N 0.744 120.488 119.950 -0.343 0.000 2.543 48 F HA 0.314 4.843 4.527 0.002 0.000 0.375 48 F C 1.000 176.394 175.800 -0.678 0.000 1.075 48 F CA -0.758 56.862 58.000 -0.634 0.000 1.225 48 F CB 0.681 38.986 39.000 -1.159 0.000 1.099 48 F HN 0.027 nan 8.300 nan 0.000 0.561 49 D N 3.940 124.221 120.400 -0.198 0.000 2.470 49 D HA 0.159 4.801 4.640 0.003 0.000 0.226 49 D C -0.691 175.591 176.300 -0.030 0.000 1.196 49 D CA 0.096 54.043 54.000 -0.087 0.000 0.979 49 D CB -0.370 40.425 40.800 -0.009 0.000 1.059 49 D HN 0.017 nan 8.370 nan 0.000 0.515 50 F N 0.426 120.409 119.950 0.055 0.000 2.379 50 F HA 0.161 4.689 4.527 0.002 0.000 0.332 50 F C 1.934 177.764 175.800 0.050 0.000 1.096 50 F CA -1.137 56.856 58.000 -0.013 0.000 1.105 50 F CB 1.403 40.299 39.000 -0.173 0.000 1.189 50 F HN 0.168 nan 8.300 nan 0.000 0.515 51 S N 0.077 115.919 115.700 0.237 0.000 2.593 51 S HA 0.210 4.682 4.470 0.003 0.000 0.217 51 S C 0.193 174.881 174.600 0.147 0.000 0.966 51 S CA -0.097 58.196 58.200 0.154 0.000 0.914 51 S CB -0.334 62.928 63.200 0.104 0.000 0.776 51 S HN 0.278 nan 8.310 nan 0.000 0.523 52 V N 2.455 122.480 119.914 0.187 0.000 2.850 52 V HA 0.628 4.750 4.120 0.003 0.000 0.315 52 V C 0.336 176.598 176.094 0.281 0.000 1.064 52 V CA -0.512 61.896 62.300 0.180 0.000 0.979 52 V CB 2.059 33.955 31.823 0.123 0.000 1.039 52 V HN 0.637 nan 8.190 nan 0.000 0.452 53 S N 2.151 117.958 115.700 0.178 0.000 2.693 53 S HA 0.529 5.001 4.470 0.003 0.000 0.276 53 S C 0.045 174.533 174.600 -0.186 0.000 1.192 53 S CA -0.507 57.743 58.200 0.084 0.000 0.994 53 S CB 1.466 64.677 63.200 0.018 0.000 1.012 53 S HN 0.620 nan 8.310 nan 0.000 0.550 54 S N 2.140 117.562 115.700 -0.463 0.000 2.603 54 S HA 0.471 4.943 4.470 0.003 0.000 0.268 54 S C -1.927 172.421 174.600 -0.420 0.000 1.317 54 S CA -1.099 56.576 58.200 -0.875 0.000 1.012 54 S CB -0.173 62.693 63.200 -0.557 0.000 0.926 54 S HN 0.743 nan 8.310 nan 0.000 0.539 55 P HA 0.286 nan 4.420 nan 0.000 0.276 55 P C -1.482 175.356 177.300 -0.770 0.000 1.252 55 P CA -0.225 62.527 63.100 -0.581 0.000 0.802 55 P CB 0.331 31.807 31.700 -0.373 0.000 1.035 56 Y N -0.514 119.518 120.300 -0.447 0.000 2.487 56 Y HA 0.506 5.059 4.550 0.004 0.000 0.337 56 Y C -0.012 175.339 175.900 -0.915 0.000 1.076 56 Y CA -0.418 57.398 58.100 -0.473 0.000 1.115 56 Y CB 1.437 39.832 38.460 -0.108 0.000 1.235 56 Y HN 0.267 nan 8.280 nan 0.000 0.468 57 Y N -0.237 119.883 120.300 -0.300 0.000 2.477 57 Y HA 0.449 5.000 4.550 0.002 0.000 0.347 57 Y C -0.475 175.044 175.900 -0.636 0.000 0.981 57 Y CA -1.493 56.287 58.100 -0.533 0.000 1.033 57 Y CB 2.053 39.914 38.460 -0.999 0.000 1.245 57 Y HN 0.550 nan 8.280 nan 0.000 0.455 58 E N 2.672 122.748 120.200 -0.206 0.000 2.212 58 E HA 0.426 4.778 4.350 0.003 0.000 0.268 58 E C -1.655 174.995 176.600 0.083 0.000 0.902 58 E CA -0.900 55.379 56.400 -0.200 0.000 0.779 58 E CB 2.918 32.448 29.700 -0.283 0.000 1.172 58 E HN 0.712 nan 8.360 nan 0.000 0.409 59 W N 3.670 124.888 121.300 -0.138 0.000 3.097 59 W HA 0.359 5.021 4.660 0.004 0.000 0.335 59 W C -3.128 173.170 176.519 -0.367 0.000 1.114 59 W CA -2.293 54.974 57.345 -0.130 0.000 1.231 59 W CB 2.073 31.651 29.460 0.195 0.000 1.388 59 W HN 0.422 nan 8.180 nan 0.000 0.485 60 P HA 0.199 nan 4.420 nan 0.000 0.271 60 P C -0.714 176.121 177.300 -0.775 0.000 1.218 60 P CA 0.283 62.753 63.100 -1.050 0.000 0.780 60 P CB 1.234 32.046 31.700 -1.480 0.000 0.901 61 I N 2.774 123.051 120.570 -0.488 0.000 2.465 61 I HA 0.344 4.516 4.170 0.003 0.000 0.291 61 I C -1.228 174.743 176.117 -0.243 0.000 1.014 61 I CA -0.927 60.152 61.300 -0.369 0.000 1.093 61 I CB 0.820 38.492 38.000 -0.547 0.000 1.267 61 I HN 0.084 nan 8.210 nan 0.000 0.431 62 L N 6.325 127.497 121.223 -0.085 0.000 2.325 62 L HA 0.393 4.734 4.340 0.003 0.000 0.278 62 L C 1.332 178.328 176.870 0.210 0.000 1.023 62 L CA -0.536 54.334 54.840 0.052 0.000 0.811 62 L CB 2.003 44.092 42.059 0.051 0.000 1.249 62 L HN 0.734 nan 8.230 nan 0.000 0.431 63 S N -0.936 114.888 115.700 0.207 0.000 2.474 63 S HA -0.145 4.327 4.470 0.003 0.000 0.235 63 S C 1.766 176.429 174.600 0.104 0.000 0.997 63 S CA 0.805 59.106 58.200 0.168 0.000 0.949 63 S CB -0.238 62.998 63.200 0.059 0.000 0.766 63 S HN 0.808 nan 8.310 nan 0.000 0.517 64 S N 1.171 116.926 115.700 0.092 0.000 2.423 64 S HA 0.294 4.766 4.470 0.003 0.000 0.231 64 S C 1.844 176.488 174.600 0.073 0.000 1.014 64 S CA 0.867 59.107 58.200 0.066 0.000 0.965 64 S CB -0.908 62.325 63.200 0.055 0.000 0.785 64 S HN 1.422 nan 8.310 nan 0.000 0.495 65 G N 0.458 109.319 108.800 0.101 0.000 2.176 65 G HA2 -0.173 3.789 3.960 0.003 0.000 0.232 65 G HA3 -0.173 3.789 3.960 0.003 0.000 0.232 65 G C -0.394 174.554 174.900 0.079 0.000 0.986 65 G CA 0.072 45.230 45.100 0.097 0.000 0.643 65 G HN 0.551 nan 8.290 nan 0.000 0.522 66 D N 0.067 120.511 120.400 0.074 0.000 2.313 66 D HA 0.537 5.178 4.640 0.003 0.000 0.247 66 D C 0.722 177.077 176.300 0.092 0.000 1.094 66 D CA -0.236 53.805 54.000 0.070 0.000 0.925 66 D CB 1.735 42.568 40.800 0.055 0.000 1.188 66 D HN 0.118 nan 8.370 nan 0.000 0.430 67 V N 2.285 122.264 119.914 0.109 0.000 2.649 67 V HA 0.023 4.145 4.120 0.003 0.000 0.292 67 V C -0.070 176.145 176.094 0.201 0.000 1.055 67 V CA -0.554 61.860 62.300 0.190 0.000 1.023 67 V CB 0.654 32.599 31.823 0.203 0.000 0.992 67 V HN 0.429 nan 8.190 nan 0.000 0.480 68 Y N 3.936 124.281 120.300 0.076 0.000 2.620 68 Y HA 0.166 4.717 4.550 0.003 0.000 0.330 68 Y C 1.205 177.150 175.900 0.074 0.000 1.186 68 Y CA 0.933 58.961 58.100 -0.120 0.000 1.467 68 Y CB 0.922 38.959 38.460 -0.706 0.000 1.262 68 Y HN 0.728 nan 8.280 nan 0.000 0.550 69 S N 3.222 118.546 115.700 -0.626 0.000 3.031 69 S HA 0.604 5.076 4.470 0.003 0.000 0.253 69 S C 0.146 174.424 174.600 -0.536 0.000 0.996 69 S CA -0.039 57.928 58.200 -0.389 0.000 1.098 69 S CB 0.031 63.151 63.200 -0.132 0.000 1.042 69 S HN 1.498 nan 8.310 nan 0.000 0.593 70 G N -0.391 107.737 108.800 -1.121 0.000 2.408 70 G HA2 0.460 4.422 3.960 0.003 0.000 0.682 70 G HA3 0.460 4.422 3.960 0.003 0.000 0.682 70 G C 0.180 174.905 174.900 -0.292 0.000 1.303 70 G CA -0.157 44.620 45.100 -0.538 0.000 0.966 70 G HN 2.016 nan 8.290 nan 0.000 0.560 71 G N -1.270 107.532 108.800 0.003 0.000 2.660 71 G HA2 0.288 4.250 3.960 0.003 0.000 0.215 71 G HA3 0.288 4.250 3.960 0.003 0.000 0.215 71 G C 0.524 175.558 174.900 0.223 0.000 1.345 71 G CA 0.792 45.939 45.100 0.078 0.000 0.877 71 G HN 2.296 nan 8.290 nan 0.000 0.549 72 S N 1.619 117.424 115.700 0.175 0.000 2.498 72 S HA 0.468 4.940 4.470 0.003 0.000 0.281 72 S C 0.128 174.843 174.600 0.193 0.000 1.265 72 S CA -0.100 58.202 58.200 0.170 0.000 1.071 72 S CB 0.886 64.144 63.200 0.098 0.000 0.894 72 S HN 0.615 nan 8.310 nan 0.000 0.491 73 P HA 0.174 nan 4.420 nan 0.000 0.229 73 P C 0.904 178.092 177.300 -0.185 0.000 1.160 73 P CA 0.840 63.769 63.100 -0.285 0.000 0.777 73 P CB -0.531 30.912 31.700 -0.428 0.000 0.814 74 G N 0.229 109.011 108.800 -0.031 0.000 2.681 74 G HA2 -0.065 3.897 3.960 0.003 0.000 0.220 74 G HA3 -0.065 3.897 3.960 0.003 0.000 0.220 74 G C 0.620 175.533 174.900 0.022 0.000 1.353 74 G CA -0.142 44.955 45.100 -0.004 0.000 0.872 74 G HN 0.372 nan 8.290 nan 0.000 0.557 75 A N -0.757 122.092 122.820 0.049 0.000 2.343 75 A HA 0.492 4.813 4.320 0.003 0.000 0.223 75 A C 0.512 178.116 177.584 0.034 0.000 1.214 75 A CA 1.278 53.378 52.037 0.106 0.000 0.900 75 A CB 0.179 19.251 19.000 0.119 0.000 0.942 75 A HN 0.639 nan 8.150 nan 0.000 0.507 76 D N 0.923 121.316 120.400 -0.013 0.000 2.175 76 D HA 0.564 5.206 4.640 0.003 0.000 0.248 76 D C -0.131 176.048 176.300 -0.202 0.000 1.047 76 D CA -0.026 53.942 54.000 -0.054 0.000 0.883 76 D CB 1.018 41.831 40.800 0.021 0.000 1.180 76 D HN 0.053 nan 8.370 nan 0.000 0.438 77 R N 0.583 120.938 120.500 -0.242 0.000 2.651 77 R HA 0.494 4.836 4.340 0.003 0.000 0.278 77 R C -1.090 174.979 176.300 -0.385 0.000 1.010 77 R CA -0.963 54.929 56.100 -0.347 0.000 0.896 77 R CB 1.689 31.758 30.300 -0.384 0.000 1.211 77 R HN 0.192 nan 8.270 nan 0.000 0.456 78 V N 2.415 122.149 119.914 -0.300 0.000 2.439 78 V HA 0.346 4.468 4.120 0.003 0.000 0.282 78 V C -0.170 175.792 176.094 -0.219 0.000 1.039 78 V CA -0.631 61.521 62.300 -0.245 0.000 0.913 78 V CB 1.898 33.667 31.823 -0.090 0.000 0.983 78 V HN 0.410 nan 8.190 nan 0.000 0.460 79 V N 6.815 126.505 119.914 -0.374 0.000 2.357 79 V HA 0.550 4.672 4.120 0.003 0.000 0.284 79 V C -0.366 175.550 176.094 -0.297 0.000 1.018 79 V CA -0.517 61.489 62.300 -0.488 0.000 0.841 79 V CB 0.968 32.276 31.823 -0.857 0.000 0.991 79 V HN 0.754 nan 8.190 nan 0.000 0.437 80 F N 3.209 123.076 119.950 -0.139 0.000 2.618 80 F HA 0.884 5.413 4.527 0.002 0.000 0.332 80 F C -0.106 175.772 175.800 0.129 0.000 1.061 80 F CA -1.115 56.853 58.000 -0.053 0.000 0.974 80 F CB 1.209 40.186 39.000 -0.039 0.000 1.310 80 F HN 0.476 nan 8.300 nan 0.000 0.491 81 N N -0.748 118.134 118.700 0.305 0.000 2.813 81 N HA 0.246 4.988 4.740 0.003 0.000 0.320 81 N C 0.336 176.077 175.510 0.384 0.000 1.315 81 N CA -0.530 52.679 53.050 0.265 0.000 0.871 81 N CB 0.171 38.767 38.487 0.181 0.000 1.241 81 N HN 0.613 nan 8.380 nan 0.000 0.602 82 E N -0.244 120.150 120.200 0.323 0.000 2.265 82 E HA -0.066 4.286 4.350 0.003 0.000 0.196 82 E C 0.412 177.219 176.600 0.346 0.000 0.996 82 E CA 0.815 57.449 56.400 0.390 0.000 0.832 82 E CB -0.466 29.403 29.700 0.282 0.000 0.756 82 E HN 0.600 nan 8.360 nan 0.000 0.491 83 N N 0.646 119.455 118.700 0.183 0.000 2.398 83 N HA -0.018 4.724 4.740 0.003 0.000 0.188 83 N C -0.177 175.251 175.510 -0.137 0.000 1.122 83 N CA -0.019 53.064 53.050 0.055 0.000 0.866 83 N CB -0.002 38.509 38.487 0.040 0.000 0.970 83 N HN 0.211 nan 8.380 nan 0.000 0.462 84 N N 1.186 119.740 118.700 -0.243 0.000 2.780 84 N HA -0.178 4.564 4.740 0.003 0.000 0.248 84 N C -1.226 174.137 175.510 -0.245 0.000 1.102 84 N CA 0.092 52.784 53.050 -0.598 0.000 0.697 84 N CB -0.554 37.192 38.487 -1.235 0.000 1.028 84 N HN 0.390 nan 8.380 nan 0.000 0.554 85 Q N 0.947 120.708 119.800 -0.066 0.000 2.256 85 Q HA 0.378 4.720 4.340 0.003 0.000 0.257 85 Q C 0.056 176.050 176.000 -0.010 0.000 0.936 85 Q CA -0.528 55.253 55.803 -0.037 0.000 0.903 85 Q CB 2.262 31.000 28.738 -0.000 0.000 1.263 85 Q HN 0.263 nan 8.270 nan 0.000 0.440 86 L N 1.967 123.157 121.223 -0.055 0.000 2.410 86 L HA 0.162 4.504 4.340 0.003 0.000 0.273 86 L C 0.400 177.163 176.870 -0.179 0.000 1.144 86 L CA 0.242 55.021 54.840 -0.102 0.000 0.863 86 L CB 0.759 42.755 42.059 -0.106 0.000 1.140 86 L HN 0.932 nan 8.230 nan 0.000 0.463 87 A N 3.997 126.600 122.820 -0.361 0.000 1.973 87 A HA 0.529 4.851 4.320 0.003 0.000 0.210 87 A C 0.764 177.866 177.584 -0.803 0.000 1.200 87 A CA 0.756 52.384 52.037 -0.680 0.000 0.707 87 A CB 0.161 18.409 19.000 -1.253 0.000 0.862 87 A HN 0.864 nan 8.150 nan 0.000 0.461 88 G N -2.375 105.987 108.800 -0.729 0.000 2.313 88 G HA2 0.448 4.409 3.960 0.003 0.000 0.296 88 G HA3 0.448 4.409 3.960 0.003 0.000 0.296 88 G C -1.816 172.760 174.900 -0.541 0.000 1.356 88 G CA 0.002 44.797 45.100 -0.508 0.000 0.833 88 G HN 0.592 nan 8.290 nan 0.000 0.552 89 V N 1.108 120.735 119.914 -0.478 0.000 2.487 89 V HA 0.748 4.870 4.120 0.003 0.000 0.298 89 V C 0.371 176.256 176.094 -0.347 0.000 1.028 89 V CA -0.522 61.486 62.300 -0.488 0.000 0.860 89 V CB 0.874 32.289 31.823 -0.680 0.000 0.991 89 V HN 0.985 nan 8.190 nan 0.000 0.427 90 I N 1.166 121.521 120.570 -0.359 0.000 3.239 90 I HA 0.971 5.143 4.170 0.003 0.000 0.314 90 I C -0.559 175.541 176.117 -0.027 0.000 1.126 90 I CA -0.570 60.582 61.300 -0.247 0.000 0.973 90 I CB 2.706 40.415 38.000 -0.484 0.000 1.252 90 I HN 0.553 nan 8.210 nan 0.000 0.463 91 T N -1.039 113.647 114.554 0.219 0.000 2.889 91 T HA 0.407 4.759 4.350 0.003 0.000 0.315 91 T C -0.215 174.558 174.700 0.121 0.000 1.291 91 T CA -0.348 61.865 62.100 0.188 0.000 1.028 91 T CB 1.266 70.203 68.868 0.114 0.000 1.235 91 T HN 0.798 nan 8.240 nan 0.000 0.491 92 H N 0.755 119.827 119.070 0.003 0.000 2.548 92 H HA 0.183 4.740 4.556 0.003 0.000 0.268 92 H C 0.693 176.006 175.328 -0.024 0.000 0.975 92 H CA 0.169 56.127 56.048 -0.150 0.000 1.195 92 H CB 0.388 30.019 29.762 -0.219 0.000 1.397 92 H HN 0.339 nan 8.280 nan 0.000 0.572 93 T N 0.552 115.183 114.554 0.128 0.000 2.784 93 T HA 0.205 4.556 4.350 0.003 0.000 0.291 93 T C 1.252 176.005 174.700 0.088 0.000 0.942 93 T CA 0.839 62.994 62.100 0.093 0.000 1.161 93 T CB 0.470 69.385 68.868 0.078 0.000 0.885 93 T HN 0.694 nan 8.240 nan 0.000 0.534 94 G N 2.397 111.239 108.800 0.070 0.000 2.176 94 G HA2 -0.060 3.902 3.960 0.003 0.000 0.253 94 G HA3 -0.060 3.902 3.960 0.003 0.000 0.253 94 G C 0.165 175.112 174.900 0.078 0.000 0.979 94 G CA -0.138 45.002 45.100 0.067 0.000 0.641 94 G HN 1.138 nan 8.290 nan 0.000 0.530 95 A N 0.164 123.037 122.820 0.089 0.000 2.324 95 A HA 0.862 5.184 4.320 0.003 0.000 0.330 95 A C 0.520 178.138 177.584 0.056 0.000 1.165 95 A CA 0.680 52.775 52.037 0.096 0.000 0.813 95 A CB 1.142 20.228 19.000 0.144 0.000 1.197 95 A HN 1.841 nan 8.150 nan 0.000 0.484 96 S N 1.755 117.480 115.700 0.040 0.000 2.565 96 S HA 0.639 5.111 4.470 0.003 0.000 0.274 96 S C 0.914 175.509 174.600 -0.009 0.000 1.309 96 S CA 0.304 58.511 58.200 0.011 0.000 1.043 96 S CB 0.689 63.894 63.200 0.009 0.000 0.939 96 S HN 2.675 nan 8.310 nan 0.000 0.504 97 G N 3.437 112.213 108.800 -0.040 0.000 2.536 97 G HA2 -0.329 3.633 3.960 0.003 0.000 0.280 97 G HA3 -0.329 3.633 3.960 0.003 0.000 0.280 97 G C 0.209 175.010 174.900 -0.165 0.000 1.152 97 G CA 0.449 45.502 45.100 -0.078 0.000 0.970 97 G HN 0.825 nan 8.290 nan 0.000 0.549 98 N N 1.714 120.318 118.700 -0.161 0.000 2.251 98 N HA 0.215 4.957 4.740 0.003 0.000 0.217 98 N C 0.518 175.992 175.510 -0.061 0.000 1.124 98 N CA -0.118 52.749 53.050 -0.305 0.000 0.843 98 N CB 0.077 38.452 38.487 -0.186 0.000 1.024 98 N HN 0.440 nan 8.380 nan 0.000 0.501 99 N N -0.109 118.609 118.700 0.028 0.000 2.354 99 N HA 0.156 4.897 4.740 0.003 0.000 0.246 99 N C -0.859 174.727 175.510 0.126 0.000 1.285 99 N CA 0.553 53.687 53.050 0.140 0.000 0.925 99 N CB 0.647 39.204 38.487 0.117 0.000 1.174 99 N HN -0.054 nan 8.380 nan 0.000 0.478 100 F N -0.233 119.904 119.950 0.311 0.000 2.561 100 F HA 0.458 4.987 4.527 0.003 0.000 0.321 100 F C 0.264 176.285 175.800 0.367 0.000 1.065 100 F CA -0.787 57.385 58.000 0.287 0.000 0.934 100 F CB 1.593 40.796 39.000 0.339 0.000 1.215 100 F HN 0.089 nan 8.300 nan 0.000 0.471 101 V N -2.157 118.084 119.914 0.545 0.000 3.040 101 V HA 0.955 5.077 4.120 0.003 0.000 0.312 101 V C -0.426 175.805 176.094 0.228 0.000 1.115 101 V CA -1.091 61.480 62.300 0.451 0.000 0.998 101 V CB 0.659 32.638 31.823 0.260 0.000 1.042 101 V HN 0.883 nan 8.190 nan 0.000 0.433 102 E N -0.157 120.078 120.200 0.059 0.000 2.374 102 E HA 0.492 4.844 4.350 0.003 0.000 0.260 102 E C -0.214 176.380 176.600 -0.010 0.000 1.101 102 E CA -0.100 56.200 56.400 -0.167 0.000 0.907 102 E CB 0.918 30.487 29.700 -0.217 0.000 1.014 102 E HN 1.081 nan 8.360 nan 0.000 0.427 103 c N 2.329 120.928 118.600 -0.002 0.000 2.369 103 c HA 0.660 5.231 4.570 0.003 0.000 0.358 103 c C 1.340 175.508 174.090 0.130 0.000 1.274 103 c CA -0.054 56.329 56.329 0.091 0.000 1.935 103 c CB 0.083 42.671 42.510 0.130 0.000 2.431 103 c HN 0.934 nan 8.230 nan 0.000 0.545 104 T N 0.000 114.616 114.554 0.103 0.000 3.816 104 T HA 0.000 4.352 4.350 0.003 0.000 0.228 104 T CA 0.000 62.139 62.100 0.065 0.000 1.349 104 T CB 0.000 68.891 68.868 0.038 0.000 0.612 104 T HN 0.000 nan 8.240 nan 0.000 0.658