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 1q9e_1_A DATA FIRST_RESID 1 DATA SEQUENCE AcDYTcGSNc YSSSDVSTAQ AAGYKLHEDG ETVGSNSYPH EFRNWNGFDF 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 0.000 177.564 177.584 -0.034 0.000 1.274 1 A CA 0.000 52.019 52.037 -0.030 0.000 0.836 1 A CB 0.000 18.981 19.000 -0.031 0.000 0.831 2 c N 1.768 120.345 118.600 -0.039 0.000 2.347 2 c HA 0.503 5.074 4.570 0.002 0.000 0.353 2 c C 1.066 175.112 174.090 -0.073 0.000 1.273 2 c CA -0.254 56.056 56.329 -0.031 0.000 1.861 2 c CB 0.029 42.524 42.510 -0.024 0.000 2.420 2 c HN 0.663 nan 8.230 nan 0.000 0.542 3 D N 0.482 120.833 120.400 -0.081 0.000 2.221 3 D HA -0.077 4.564 4.640 0.002 0.000 0.204 3 D C -0.222 175.724 176.300 -0.590 0.000 0.982 3 D CA 1.783 55.606 54.000 -0.294 0.000 0.857 3 D CB 0.068 40.741 40.800 -0.212 0.000 0.934 3 D HN 0.727 nan 8.370 nan 0.000 0.475 4 Y N -1.189 119.140 120.300 0.047 0.000 2.401 4 Y HA 0.304 4.856 4.550 0.003 0.000 0.330 4 Y C -0.326 175.601 175.900 0.045 0.000 1.071 4 Y CA -0.812 57.325 58.100 0.061 0.000 1.049 4 Y CB 2.093 40.624 38.460 0.119 0.000 1.239 4 Y HN -0.443 nan 8.280 nan 0.000 0.437 5 T N 2.926 117.574 114.554 0.156 0.000 2.791 5 T HA 0.392 4.743 4.350 0.002 0.000 0.288 5 T C -0.914 173.838 174.700 0.087 0.000 0.999 5 T CA -0.374 61.762 62.100 0.060 0.000 0.952 5 T CB 0.077 68.954 68.868 0.015 0.000 0.938 5 T HN 0.647 nan 8.240 nan 0.000 0.444 6 c N 4.117 122.759 118.600 0.070 0.000 2.258 6 c HA 0.765 5.336 4.570 0.002 0.000 0.321 6 c C 1.647 175.767 174.090 0.050 0.000 1.168 6 c CA -0.125 56.266 56.329 0.102 0.000 1.531 6 c CB -0.695 41.944 42.510 0.215 0.000 2.095 6 c HN 1.265 nan 8.230 nan 0.000 0.449 7 G N 4.029 112.859 108.800 0.050 0.000 2.602 7 G HA2 -0.329 3.632 3.960 0.002 0.000 0.310 7 G HA3 -0.329 3.632 3.960 0.002 0.000 0.310 7 G C 1.066 175.966 174.900 0.001 0.000 1.183 7 G CA 0.923 46.044 45.100 0.034 0.000 0.979 7 G HN 1.370 nan 8.290 nan 0.000 0.545 8 S N 0.726 116.416 115.700 -0.017 0.000 2.554 8 S HA 0.302 4.774 4.470 0.002 0.000 0.226 8 S C 0.481 175.023 174.600 -0.097 0.000 0.980 8 S CA 0.495 58.669 58.200 -0.042 0.000 0.939 8 S CB 0.086 63.270 63.200 -0.027 0.000 0.832 8 S HN 0.608 nan 8.310 nan 0.000 0.486 9 N N 1.706 120.317 118.700 -0.148 0.000 2.499 9 N HA 0.285 5.026 4.740 0.002 0.000 0.281 9 N C -1.220 174.001 175.510 -0.481 0.000 1.098 9 N CA -0.251 52.585 53.050 -0.358 0.000 0.979 9 N CB 1.460 39.680 38.487 -0.446 0.000 1.121 9 N HN 0.338 nan 8.380 nan 0.000 0.466 10 c N 4.844 123.136 118.600 -0.512 0.000 2.271 10 c HA 0.525 5.096 4.570 0.002 0.000 0.323 10 c C -1.114 172.762 174.090 -0.358 0.000 1.245 10 c CA -0.627 55.509 56.329 -0.321 0.000 1.548 10 c CB -1.814 40.603 42.510 -0.156 0.000 2.214 10 c HN 0.538 nan 8.230 nan 0.000 0.477 11 Y N 3.699 124.050 120.300 0.085 0.000 2.409 11 Y HA 0.572 5.123 4.550 0.002 0.000 0.339 11 Y C 0.872 176.861 175.900 0.147 0.000 1.033 11 Y CA -0.448 57.714 58.100 0.103 0.000 1.094 11 Y CB 1.735 40.255 38.460 0.100 0.000 1.210 11 Y HN 0.742 nan 8.280 nan 0.000 0.456 12 S N -0.347 115.524 115.700 0.285 0.000 2.687 12 S HA 0.296 4.767 4.470 0.002 0.000 0.283 12 S C 0.840 175.578 174.600 0.229 0.000 1.170 12 S CA -0.482 57.832 58.200 0.189 0.000 1.008 12 S CB 1.478 64.746 63.200 0.113 0.000 1.026 12 S HN 0.602 nan 8.310 nan 0.000 0.541 13 S N 1.278 117.083 115.700 0.177 0.000 2.400 13 S HA -0.124 4.347 4.470 0.002 0.000 0.232 13 S C 2.185 176.849 174.600 0.106 0.000 1.025 13 S CA 1.492 59.806 58.200 0.190 0.000 0.993 13 S CB -0.729 62.540 63.200 0.115 0.000 0.808 13 S HN 0.911 nan 8.310 nan 0.000 0.478 14 S N 1.868 117.615 115.700 0.079 0.000 2.387 14 S HA -0.113 4.358 4.470 0.002 0.000 0.226 14 S C 1.351 175.976 174.600 0.043 0.000 1.026 14 S CA 0.988 59.215 58.200 0.047 0.000 0.972 14 S CB -0.477 62.747 63.200 0.039 0.000 0.814 14 S HN 0.322 nan 8.310 nan 0.000 0.477 15 D N 1.910 122.354 120.400 0.073 0.000 2.092 15 D HA -0.065 4.576 4.640 0.002 0.000 0.193 15 D C 2.177 178.460 176.300 -0.030 0.000 0.994 15 D CA 1.260 55.295 54.000 0.058 0.000 0.828 15 D CB -0.712 40.182 40.800 0.158 0.000 0.963 15 D HN 0.315 nan 8.370 nan 0.000 0.450 16 V N 0.650 120.535 119.914 -0.048 0.000 2.343 16 V HA -0.224 3.897 4.120 0.002 0.000 0.247 16 V C 2.601 178.642 176.094 -0.089 0.000 1.051 16 V CA 1.869 64.081 62.300 -0.147 0.000 1.036 16 V CB -0.556 31.130 31.823 -0.227 0.000 0.654 16 V HN 0.188 nan 8.190 nan 0.000 0.451 17 S N -0.662 115.013 115.700 -0.042 0.000 2.368 17 S HA -0.219 4.252 4.470 0.002 0.000 0.225 17 S C 2.096 176.663 174.600 -0.056 0.000 1.030 17 S CA 2.298 60.468 58.200 -0.051 0.000 0.999 17 S CB -0.354 62.828 63.200 -0.029 0.000 0.844 17 S HN 0.699 nan 8.310 nan 0.000 0.459 18 T N 1.916 116.453 114.554 -0.028 0.000 2.746 18 T HA 0.027 4.378 4.350 0.002 0.000 0.267 18 T C 2.059 176.761 174.700 0.003 0.000 1.039 18 T CA 1.314 63.406 62.100 -0.013 0.000 1.142 18 T CB -0.668 68.208 68.868 0.014 0.000 0.866 18 T HN 0.519 nan 8.240 nan 0.000 0.444 19 A N 1.228 124.065 122.820 0.028 0.000 1.877 19 A HA -0.176 4.145 4.320 0.002 0.000 0.216 19 A C 2.284 179.900 177.584 0.053 0.000 1.186 19 A CA 1.958 54.095 52.037 0.167 0.000 0.620 19 A CB -0.862 18.200 19.000 0.102 0.000 0.822 19 A HN 0.564 nan 8.150 nan 0.000 0.443 20 Q N -0.482 119.285 119.800 -0.056 0.000 2.077 20 Q HA -0.201 4.141 4.340 0.002 0.000 0.206 20 Q C 2.178 177.946 176.000 -0.388 0.000 0.989 20 Q CA 1.998 57.675 55.803 -0.210 0.000 0.853 20 Q CB -0.386 28.248 28.738 -0.173 0.000 0.907 20 Q HN 0.601 nan 8.270 nan 0.000 0.418 21 A N 0.547 123.218 122.820 -0.248 0.000 1.940 21 A HA -0.133 4.188 4.320 0.002 0.000 0.219 21 A C 2.243 179.650 177.584 -0.295 0.000 1.176 21 A CA 1.760 53.661 52.037 -0.228 0.000 0.631 21 A CB -0.917 18.003 19.000 -0.134 0.000 0.814 21 A HN 0.585 nan 8.150 nan 0.000 0.446 22 A N -0.604 122.026 122.820 -0.318 0.000 1.898 22 A HA 0.187 4.509 4.320 0.002 0.000 0.216 22 A C 2.396 179.439 177.584 -0.902 0.000 1.181 22 A CA 1.782 53.574 52.037 -0.408 0.000 0.620 22 A CB -1.288 17.628 19.000 -0.140 0.000 0.819 22 A HN 0.689 nan 8.150 nan 0.000 0.442 23 G N -1.821 106.129 108.800 -1.416 0.000 2.402 23 G HA2 -0.246 3.715 3.960 0.002 0.000 0.216 23 G HA3 -0.246 3.715 3.960 0.002 0.000 0.216 23 G C 1.558 175.970 174.900 -0.813 0.000 1.162 23 G CA 1.213 45.393 45.100 -1.533 0.000 0.777 23 G HN 0.545 nan 8.290 nan 0.000 0.539 24 Y N 1.299 120.948 120.300 -1.085 0.000 2.181 24 Y HA -0.050 4.502 4.550 0.004 0.000 0.288 24 Y C 2.762 178.448 175.900 -0.357 0.000 1.146 24 Y CA 2.087 59.708 58.100 -0.797 0.000 1.164 24 Y CB -0.125 37.852 38.460 -0.805 0.000 0.982 24 Y HN 0.165 nan 8.280 nan 0.000 0.515 25 K N 0.110 120.274 120.400 -0.392 0.000 2.032 25 K HA -0.199 4.123 4.320 0.002 0.000 0.209 25 K C 2.020 178.418 176.600 -0.336 0.000 1.048 25 K CA 1.921 58.018 56.287 -0.317 0.000 0.927 25 K CB -0.410 31.963 32.500 -0.211 0.000 0.712 25 K HN 0.412 nan 8.250 nan 0.000 0.441 26 L N -0.105 120.918 121.223 -0.333 0.000 2.046 26 L HA -0.217 4.125 4.340 0.002 0.000 0.208 26 L C 2.662 179.398 176.870 -0.224 0.000 1.077 26 L CA 1.653 56.357 54.840 -0.227 0.000 0.747 26 L CB -0.653 41.296 42.059 -0.184 0.000 0.896 26 L HN 0.391 nan 8.230 nan 0.000 0.432 27 H N 0.714 119.585 119.070 -0.332 0.000 2.290 27 H HA -0.254 4.304 4.556 0.003 0.000 0.298 27 H C 2.180 177.264 175.328 -0.406 0.000 1.087 27 H CA 2.240 58.081 56.048 -0.346 0.000 1.291 27 H CB -0.011 29.537 29.762 -0.356 0.000 1.369 27 H HN 0.516 nan 8.280 nan 0.000 0.492 28 E N -0.660 119.067 120.200 -0.789 0.000 2.208 28 E HA -0.137 4.214 4.350 0.002 0.000 0.193 28 E C 0.972 177.326 176.600 -0.410 0.000 0.988 28 E CA 1.282 57.282 56.400 -0.667 0.000 0.828 28 E CB 0.026 29.379 29.700 -0.578 0.000 0.763 28 E HN 0.483 nan 8.360 nan 0.000 0.478 29 D N 0.397 120.601 120.400 -0.326 0.000 2.355 29 D HA 0.074 4.716 4.640 0.002 0.000 0.218 29 D C 0.995 177.187 176.300 -0.180 0.000 1.004 29 D CA 0.989 54.866 54.000 -0.206 0.000 0.880 29 D CB 0.476 41.183 40.800 -0.154 0.000 0.911 29 D HN 0.418 nan 8.370 nan 0.000 0.528 30 G N 1.365 110.025 108.800 -0.234 0.000 2.198 30 G HA2 -0.286 3.675 3.960 0.002 0.000 0.257 30 G HA3 -0.286 3.675 3.960 0.002 0.000 0.257 30 G C -0.008 174.846 174.900 -0.076 0.000 1.042 30 G CA 0.273 45.276 45.100 -0.163 0.000 0.791 30 G HN 0.391 nan 8.290 nan 0.000 0.502 31 E N -0.727 119.435 120.200 -0.063 0.000 2.316 31 E HA 0.812 5.163 4.350 0.002 0.000 0.258 31 E C 0.238 176.876 176.600 0.063 0.000 0.952 31 E CA -0.392 56.008 56.400 -0.000 0.000 0.818 31 E CB 1.878 31.572 29.700 -0.010 0.000 1.260 31 E HN 0.522 nan 8.360 nan 0.000 0.416 32 T N -2.707 111.919 114.554 0.120 0.000 2.816 32 T HA 0.624 4.975 4.350 0.002 0.000 0.299 32 T C -1.277 173.573 174.700 0.250 0.000 1.230 32 T CA -0.821 61.416 62.100 0.229 0.000 1.007 32 T CB 1.588 70.594 68.868 0.231 0.000 1.289 32 T HN 0.340 nan 8.240 nan 0.000 0.508 33 V N -0.206 119.936 119.914 0.381 0.000 2.925 33 V HA 0.846 4.967 4.120 0.002 0.000 0.311 33 V C 0.133 176.457 176.094 0.383 0.000 1.104 33 V CA 0.952 63.444 62.300 0.320 0.000 0.954 33 V CB 1.058 33.064 31.823 0.305 0.000 1.022 33 V HN 2.335 nan 8.190 nan 0.000 0.427 34 G N 3.839 112.785 108.800 0.244 0.000 2.712 34 G HA2 -0.081 3.880 3.960 0.002 0.000 0.686 34 G HA3 -0.081 3.880 3.960 0.002 0.000 0.686 34 G C 0.583 175.626 174.900 0.239 0.000 1.321 34 G CA 0.366 45.636 45.100 0.283 0.000 0.813 34 G HN 2.183 nan 8.290 nan 0.000 0.599 35 S N -0.242 115.578 115.700 0.199 0.000 2.442 35 S HA -0.095 4.376 4.470 0.002 0.000 0.236 35 S C 1.452 176.129 174.600 0.129 0.000 1.007 35 S CA 1.542 59.827 58.200 0.140 0.000 0.965 35 S CB -0.023 63.246 63.200 0.114 0.000 0.773 35 S HN 0.663 nan 8.310 nan 0.000 0.504 36 N N 1.335 120.135 118.700 0.167 0.000 2.314 36 N HA 0.194 4.935 4.740 0.002 0.000 0.200 36 N C -0.593 174.894 175.510 -0.038 0.000 1.135 36 N CA 0.302 53.379 53.050 0.044 0.000 0.835 36 N CB 0.218 38.741 38.487 0.059 0.000 0.989 36 N HN 0.297 nan 8.380 nan 0.000 0.478 37 S N 0.915 116.684 115.700 0.114 0.000 3.477 37 S HA -0.215 4.256 4.470 0.002 0.000 0.426 37 S C -0.631 174.105 174.600 0.227 0.000 0.874 37 S CA 0.409 58.718 58.200 0.181 0.000 1.341 37 S CB -1.618 61.666 63.200 0.139 0.000 0.917 37 S HN 0.337 nan 8.310 nan 0.000 0.607 38 Y N 2.042 122.572 120.300 0.383 0.000 2.387 38 Y HA 0.539 5.090 4.550 0.001 0.000 0.330 38 Y C -1.586 174.675 175.900 0.602 0.000 1.133 38 Y CA -2.120 56.206 58.100 0.377 0.000 1.152 38 Y CB 1.006 39.572 38.460 0.176 0.000 1.215 38 Y HN 0.178 nan 8.280 nan 0.000 0.466 39 P HA 0.167 nan 4.420 nan 0.000 0.279 39 P C -1.201 176.360 177.300 0.435 0.000 1.252 39 P CA 0.022 63.511 63.100 0.648 0.000 0.811 39 P CB 1.443 33.525 31.700 0.637 0.000 1.035 40 H N -1.765 117.554 119.070 0.414 0.000 2.977 40 H HA 0.408 4.965 4.556 0.001 0.000 0.350 40 H C -0.751 174.774 175.328 0.329 0.000 1.238 40 H CA -1.016 55.217 56.048 0.308 0.000 1.124 40 H CB 1.217 31.055 29.762 0.126 0.000 1.866 40 H HN 0.389 nan 8.280 nan 0.000 0.550 41 E N 0.982 121.451 120.200 0.449 0.000 2.414 41 E HA 0.023 4.374 4.350 0.002 0.000 0.263 41 E C -1.270 175.448 176.600 0.197 0.000 1.000 41 E CA -0.224 56.250 56.400 0.122 0.000 0.914 41 E CB 0.455 30.166 29.700 0.018 0.000 0.948 41 E HN 0.326 nan 8.360 nan 0.000 0.444 42 F N 5.549 125.453 119.950 -0.076 0.000 2.385 42 F HA 0.324 4.852 4.527 0.001 0.000 0.360 42 F C -0.529 175.243 175.800 -0.047 0.000 1.122 42 F CA -0.928 57.083 58.000 0.019 0.000 1.090 42 F CB 0.583 39.572 39.000 -0.018 0.000 1.150 42 F HN 0.298 nan 8.300 nan 0.000 0.472 43 R N 4.232 124.243 120.500 -0.815 0.000 2.221 43 R HA 0.133 4.474 4.340 0.002 0.000 0.327 43 R C -0.266 175.193 176.300 -1.403 0.000 1.033 43 R CA -0.568 54.916 56.100 -1.027 0.000 0.887 43 R CB 0.502 30.064 30.300 -1.230 0.000 1.057 43 R HN 0.576 nan 8.270 nan 0.000 0.455 44 N N 2.548 120.674 118.700 -0.956 0.000 3.193 44 N HA -0.027 4.714 4.740 0.002 0.000 0.312 44 N C 0.388 175.609 175.510 -0.483 0.000 1.261 44 N CA -0.097 52.579 53.050 -0.623 0.000 1.208 44 N CB -0.122 38.252 38.487 -0.189 0.000 1.471 44 N HN 0.543 nan 8.380 nan 0.000 0.548 45 W N 0.497 121.614 121.300 -0.304 0.000 2.392 45 W HA -0.067 4.594 4.660 0.001 0.000 0.279 45 W C 1.384 177.765 176.519 -0.230 0.000 1.225 45 W CA 0.348 57.575 57.345 -0.195 0.000 1.233 45 W CB -0.120 29.268 29.460 -0.121 0.000 1.122 45 W HN 0.425 nan 8.180 nan 0.000 0.561 46 N N -0.539 118.071 118.700 -0.150 0.000 2.461 46 N HA 0.102 4.843 4.740 0.002 0.000 0.188 46 N C 1.240 176.419 175.510 -0.551 0.000 1.134 46 N CA 0.610 53.416 53.050 -0.407 0.000 0.878 46 N CB -0.090 37.965 38.487 -0.720 0.000 0.972 46 N HN 0.092 nan 8.380 nan 0.000 0.456 47 G N 0.779 109.323 108.800 -0.427 0.000 2.246 47 G HA2 -0.295 3.666 3.960 0.002 0.000 0.273 47 G HA3 -0.295 3.666 3.960 0.002 0.000 0.273 47 G C -0.184 174.526 174.900 -0.316 0.000 1.055 47 G CA -0.312 44.605 45.100 -0.304 0.000 0.851 47 G HN 0.180 nan 8.290 nan 0.000 0.500 48 F N 0.066 119.819 119.950 -0.329 0.000 2.553 48 F HA 0.320 4.848 4.527 0.002 0.000 0.356 48 F C 1.102 176.541 175.800 -0.602 0.000 1.142 48 F CA -0.510 57.173 58.000 -0.529 0.000 1.322 48 F CB 0.491 38.929 39.000 -0.937 0.000 1.126 48 F HN 0.089 nan 8.300 nan 0.000 0.599 49 D N 2.203 122.523 120.400 -0.134 0.000 2.494 49 D HA 0.219 4.860 4.640 0.002 0.000 0.217 49 D C -1.066 175.266 176.300 0.053 0.000 1.153 49 D CA -0.071 53.896 54.000 -0.054 0.000 0.954 49 D CB -0.318 40.498 40.800 0.027 0.000 1.034 49 D HN 0.033 nan 8.370 nan 0.000 0.518 50 F N 0.959 120.920 119.950 0.019 0.000 2.394 50 F HA 0.174 4.702 4.527 0.002 0.000 0.340 50 F C 1.933 177.757 175.800 0.040 0.000 1.105 50 F CA -1.305 56.667 58.000 -0.047 0.000 1.124 50 F CB 1.452 40.298 39.000 -0.256 0.000 1.145 50 F HN 0.235 nan 8.300 nan 0.000 0.505 51 S N 0.726 116.561 115.700 0.226 0.000 2.446 51 S HA 0.061 4.532 4.470 0.002 0.000 0.225 51 S C 0.636 175.329 174.600 0.155 0.000 1.016 51 S CA 0.292 58.583 58.200 0.152 0.000 0.943 51 S CB -0.767 62.492 63.200 0.098 0.000 0.786 51 S HN 0.405 nan 8.310 nan 0.000 0.508 52 V N 1.666 121.681 119.914 0.167 0.000 3.083 52 V HA 0.646 4.767 4.120 0.002 0.000 0.306 52 V C 0.402 176.660 176.094 0.273 0.000 1.077 52 V CA -0.794 61.606 62.300 0.167 0.000 1.073 52 V CB 0.859 32.754 31.823 0.121 0.000 1.081 52 V HN 0.454 nan 8.190 nan 0.000 0.474 53 S N 2.497 118.298 115.700 0.167 0.000 2.585 53 S HA 0.477 4.948 4.470 0.002 0.000 0.273 53 S C 0.308 174.858 174.600 -0.083 0.000 1.339 53 S CA 0.007 58.259 58.200 0.086 0.000 1.028 53 S CB 0.803 64.021 63.200 0.030 0.000 0.906 53 S HN 1.817 nan 8.310 nan 0.000 0.528 54 S N 1.473 116.947 115.700 -0.377 0.000 2.707 54 S HA 0.655 5.126 4.470 0.002 0.000 0.276 54 S C -2.761 171.587 174.600 -0.421 0.000 1.179 54 S CA -1.261 56.367 58.200 -0.952 0.000 0.992 54 S CB -0.699 61.878 63.200 -1.038 0.000 1.030 54 S HN 0.643 nan 8.310 nan 0.000 0.554 55 P HA 0.289 nan 4.420 nan 0.000 0.269 55 P C -1.242 175.574 177.300 -0.806 0.000 1.217 55 P CA 0.000 62.753 63.100 -0.579 0.000 0.783 55 P CB 0.053 31.557 31.700 -0.327 0.000 0.898 56 Y N -0.087 119.919 120.300 -0.490 0.000 2.509 56 Y HA 0.565 5.116 4.550 0.002 0.000 0.341 56 Y C -0.276 175.012 175.900 -1.020 0.000 1.038 56 Y CA -0.367 57.424 58.100 -0.515 0.000 1.089 56 Y CB 1.225 39.658 38.460 -0.044 0.000 1.241 56 Y HN 0.288 nan 8.280 nan 0.000 0.468 57 Y N -0.170 119.962 120.300 -0.281 0.000 2.442 57 Y HA 0.411 4.963 4.550 0.003 0.000 0.344 57 Y C -0.407 175.216 175.900 -0.461 0.000 0.976 57 Y CA -1.507 56.342 58.100 -0.417 0.000 1.040 57 Y CB 1.907 39.880 38.460 -0.812 0.000 1.228 57 Y HN 0.548 nan 8.280 nan 0.000 0.451 58 E N 2.993 123.198 120.200 0.007 0.000 2.191 58 E HA 0.402 4.753 4.350 0.002 0.000 0.274 58 E C -1.437 175.297 176.600 0.222 0.000 0.948 58 E CA -0.847 55.546 56.400 -0.012 0.000 0.802 58 E CB 2.635 32.347 29.700 0.020 0.000 1.137 58 E HN 0.709 nan 8.360 nan 0.000 0.397 59 W N 3.637 124.900 121.300 -0.062 0.000 3.259 59 W HA 0.334 4.994 4.660 0.000 0.000 0.331 59 W C -3.137 173.209 176.519 -0.289 0.000 1.144 59 W CA -2.404 54.900 57.345 -0.067 0.000 1.227 59 W CB 2.072 31.654 29.460 0.203 0.000 1.371 59 W HN 0.417 nan 8.180 nan 0.000 0.491 60 P HA 0.171 nan 4.420 nan 0.000 0.271 60 P C -0.536 176.295 177.300 -0.782 0.000 1.216 60 P CA 0.352 62.808 63.100 -1.074 0.000 0.771 60 P CB 1.163 31.969 31.700 -1.490 0.000 0.864 61 I N 3.627 123.907 120.570 -0.482 0.000 2.404 61 I HA 0.339 4.510 4.170 0.002 0.000 0.293 61 I C -1.089 174.864 176.117 -0.274 0.000 0.992 61 I CA -0.965 60.099 61.300 -0.394 0.000 1.149 61 I CB 0.746 38.399 38.000 -0.578 0.000 1.315 61 I HN 0.102 nan 8.210 nan 0.000 0.446 62 L N 6.549 127.700 121.223 -0.120 0.000 2.309 62 L HA 0.363 4.704 4.340 0.002 0.000 0.282 62 L C 1.485 178.479 176.870 0.207 0.000 1.036 62 L CA -0.499 54.362 54.840 0.036 0.000 0.806 62 L CB 1.895 43.979 42.059 0.042 0.000 1.220 62 L HN 0.781 nan 8.230 nan 0.000 0.429 63 S N -0.037 115.792 115.700 0.215 0.000 2.420 63 S HA -0.213 4.258 4.470 0.002 0.000 0.237 63 S C 1.759 176.438 174.600 0.131 0.000 1.023 63 S CA 1.430 59.740 58.200 0.183 0.000 0.991 63 S CB -0.393 62.852 63.200 0.076 0.000 0.792 63 S HN 0.829 nan 8.310 nan 0.000 0.488 64 S N 0.419 116.183 115.700 0.106 0.000 2.461 64 S HA 0.391 4.862 4.470 0.002 0.000 0.228 64 S C 1.812 176.463 174.600 0.085 0.000 1.005 64 S CA 0.774 59.019 58.200 0.076 0.000 0.942 64 S CB -0.718 62.516 63.200 0.057 0.000 0.776 64 S HN 1.549 nan 8.310 nan 0.000 0.514 65 G N 0.792 109.660 108.800 0.114 0.000 2.213 65 G HA2 -0.185 3.777 3.960 0.002 0.000 0.236 65 G HA3 -0.185 3.777 3.960 0.002 0.000 0.236 65 G C -0.333 174.612 174.900 0.075 0.000 0.991 65 G CA 0.074 45.235 45.100 0.102 0.000 0.629 65 G HN 0.546 nan 8.290 nan 0.000 0.517 66 D N 0.308 120.748 120.400 0.067 0.000 2.358 66 D HA 0.485 5.126 4.640 0.002 0.000 0.244 66 D C 0.822 177.169 176.300 0.079 0.000 1.163 66 D CA -0.194 53.842 54.000 0.061 0.000 0.945 66 D CB 1.608 42.436 40.800 0.047 0.000 1.152 66 D HN 0.144 nan 8.370 nan 0.000 0.451 67 V N 1.591 121.564 119.914 0.098 0.000 2.649 67 V HA -0.035 4.086 4.120 0.002 0.000 0.292 67 V C -0.028 176.171 176.094 0.175 0.000 1.055 67 V CA -0.528 61.877 62.300 0.176 0.000 1.023 67 V CB 0.587 32.527 31.823 0.194 0.000 0.992 67 V HN 0.380 nan 8.190 nan 0.000 0.480 68 Y N 4.044 124.363 120.300 0.032 0.000 2.620 68 Y HA 0.173 4.725 4.550 0.003 0.000 0.330 68 Y C 1.238 177.172 175.900 0.057 0.000 1.186 68 Y CA 0.611 58.624 58.100 -0.144 0.000 1.467 68 Y CB 1.012 39.062 38.460 -0.685 0.000 1.262 68 Y HN 0.700 nan 8.280 nan 0.000 0.550 69 S N 3.097 118.436 115.700 -0.601 0.000 2.900 69 S HA 0.627 5.098 4.470 0.002 0.000 0.253 69 S C 0.289 174.555 174.600 -0.557 0.000 1.029 69 S CA 0.025 58.003 58.200 -0.371 0.000 1.096 69 S CB -0.205 62.906 63.200 -0.148 0.000 1.067 69 S HN 1.520 nan 8.310 nan 0.000 0.610 70 G N -0.518 107.526 108.800 -1.259 0.000 2.355 70 G HA2 0.471 4.432 3.960 0.002 0.000 0.619 70 G HA3 0.471 4.432 3.960 0.002 0.000 0.619 70 G C 0.161 174.860 174.900 -0.336 0.000 1.337 70 G CA -0.172 44.555 45.100 -0.623 0.000 0.993 70 G HN 1.873 nan 8.290 nan 0.000 0.599 71 G N -1.024 107.779 108.800 0.005 0.000 2.642 71 G HA2 0.234 4.196 3.960 0.002 0.000 0.231 71 G HA3 0.234 4.196 3.960 0.002 0.000 0.231 71 G C 0.453 175.493 174.900 0.233 0.000 1.338 71 G CA 0.574 45.727 45.100 0.089 0.000 0.883 71 G HN 2.150 nan 8.290 nan 0.000 0.570 72 S N 2.663 118.463 115.700 0.167 0.000 2.515 72 S HA 0.387 4.858 4.470 0.002 0.000 0.285 72 S C -0.453 174.250 174.600 0.171 0.000 1.265 72 S CA 0.268 58.559 58.200 0.152 0.000 1.079 72 S CB 1.327 64.582 63.200 0.091 0.000 0.877 72 S HN 0.708 nan 8.310 nan 0.000 0.493 73 P HA 0.185 nan 4.420 nan 0.000 0.255 73 P C 0.831 178.030 177.300 -0.167 0.000 1.248 73 P CA 0.350 63.299 63.100 -0.252 0.000 0.807 73 P CB -0.138 31.158 31.700 -0.674 0.000 1.150 74 G N 0.839 109.622 108.800 -0.028 0.000 2.697 74 G HA2 -0.153 3.808 3.960 0.002 0.000 0.240 74 G HA3 -0.153 3.808 3.960 0.002 0.000 0.240 74 G C 0.781 175.709 174.900 0.046 0.000 1.346 74 G CA -0.126 44.981 45.100 0.011 0.000 0.887 74 G HN 0.345 nan 8.290 nan 0.000 0.569 75 A N -0.803 122.069 122.820 0.087 0.000 2.220 75 A HA 0.433 4.754 4.320 0.002 0.000 0.211 75 A C 0.666 178.318 177.584 0.114 0.000 1.176 75 A CA 1.447 53.587 52.037 0.171 0.000 0.834 75 A CB 0.077 19.182 19.000 0.175 0.000 0.868 75 A HN 0.625 nan 8.150 nan 0.000 0.488 76 D N 0.772 121.190 120.400 0.030 0.000 2.175 76 D HA 0.540 5.182 4.640 0.002 0.000 0.248 76 D C -0.108 176.085 176.300 -0.178 0.000 1.047 76 D CA -0.036 53.948 54.000 -0.027 0.000 0.883 76 D CB 1.040 41.876 40.800 0.060 0.000 1.180 76 D HN 0.077 nan 8.370 nan 0.000 0.438 77 R N 0.395 120.756 120.500 -0.233 0.000 2.725 77 R HA 0.503 4.845 4.340 0.002 0.000 0.277 77 R C -0.700 175.389 176.300 -0.351 0.000 0.987 77 R CA -0.979 54.929 56.100 -0.319 0.000 0.901 77 R CB 1.751 31.844 30.300 -0.346 0.000 1.207 77 R HN 0.327 nan 8.270 nan 0.000 0.463 78 V N -0.968 118.794 119.914 -0.253 0.000 2.532 78 V HA 0.723 4.844 4.120 0.002 0.000 0.295 78 V C 0.014 175.989 176.094 -0.198 0.000 1.041 78 V CA -0.777 61.387 62.300 -0.227 0.000 0.926 78 V CB 1.884 33.658 31.823 -0.081 0.000 0.992 78 V HN 0.362 nan 8.190 nan 0.000 0.457 79 V N 5.627 125.327 119.914 -0.357 0.000 2.540 79 V HA 0.752 4.873 4.120 0.002 0.000 0.302 79 V C -0.361 175.541 176.094 -0.319 0.000 1.035 79 V CA -0.285 61.721 62.300 -0.489 0.000 0.873 79 V CB 1.159 32.452 31.823 -0.884 0.000 0.992 79 V HN 1.038 nan 8.190 nan 0.000 0.428 80 F N 2.535 122.432 119.950 -0.089 0.000 2.664 80 F HA 0.869 5.396 4.527 0.001 0.000 0.317 80 F C -0.548 175.360 175.800 0.180 0.000 1.108 80 F CA -1.155 56.838 58.000 -0.011 0.000 0.957 80 F CB 1.437 40.437 39.000 -0.001 0.000 1.365 80 F HN 0.496 nan 8.300 nan 0.000 0.475 81 N N -0.702 118.197 118.700 0.332 0.000 2.741 81 N HA 0.238 4.979 4.740 0.002 0.000 0.310 81 N C 0.106 175.879 175.510 0.438 0.000 1.295 81 N CA -0.305 52.929 53.050 0.306 0.000 0.893 81 N CB 0.507 39.105 38.487 0.184 0.000 1.247 81 N HN 0.871 nan 8.380 nan 0.000 0.596 82 E N -1.293 119.123 120.200 0.360 0.000 2.472 82 E HA -0.066 4.285 4.350 0.002 0.000 0.200 82 E C -0.086 176.727 176.600 0.354 0.000 1.046 82 E CA 0.790 57.441 56.400 0.419 0.000 0.871 82 E CB -0.390 29.517 29.700 0.346 0.000 0.806 82 E HN 0.416 nan 8.360 nan 0.000 0.533 83 N N 1.353 120.163 118.700 0.183 0.000 2.322 83 N HA -0.036 4.706 4.740 0.002 0.000 0.194 83 N C -0.183 175.241 175.510 -0.143 0.000 1.126 83 N CA 0.347 53.422 53.050 0.043 0.000 0.845 83 N CB 0.121 38.628 38.487 0.033 0.000 0.976 83 N HN 0.182 nan 8.380 nan 0.000 0.475 84 N N 1.200 119.748 118.700 -0.255 0.000 2.754 84 N HA -0.207 4.534 4.740 0.002 0.000 0.248 84 N C -1.156 174.198 175.510 -0.259 0.000 1.093 84 N CA 0.589 53.262 53.050 -0.628 0.000 0.699 84 N CB -1.326 36.403 38.487 -1.262 0.000 1.016 84 N HN 0.432 nan 8.380 nan 0.000 0.552 85 Q N 0.026 119.789 119.800 -0.061 0.000 2.274 85 Q HA 0.474 4.816 4.340 0.002 0.000 0.260 85 Q C -0.278 175.731 176.000 0.016 0.000 0.974 85 Q CA -1.064 54.721 55.803 -0.029 0.000 0.876 85 Q CB 1.752 30.493 28.738 0.004 0.000 1.297 85 Q HN 0.324 nan 8.270 nan 0.000 0.446 86 L N 1.766 122.967 121.223 -0.035 0.000 2.361 86 L HA 0.288 4.629 4.340 0.002 0.000 0.278 86 L C 0.350 177.115 176.870 -0.176 0.000 1.113 86 L CA 0.634 55.427 54.840 -0.077 0.000 0.849 86 L CB 0.765 42.766 42.059 -0.096 0.000 1.155 86 L HN 0.846 nan 8.230 nan 0.000 0.452 87 A N 3.764 126.372 122.820 -0.354 0.000 1.911 87 A HA 0.641 4.962 4.320 0.002 0.000 0.212 87 A C 0.955 177.967 177.584 -0.953 0.000 1.189 87 A CA 0.913 52.514 52.037 -0.727 0.000 0.639 87 A CB -0.505 17.765 19.000 -1.218 0.000 0.839 87 A HN 0.984 nan 8.150 nan 0.000 0.449 88 G N -2.685 105.610 108.800 -0.841 0.000 2.349 88 G HA2 0.459 4.420 3.960 0.002 0.000 0.294 88 G HA3 0.459 4.420 3.960 0.002 0.000 0.294 88 G C -1.899 172.678 174.900 -0.538 0.000 1.380 88 G CA 0.029 44.771 45.100 -0.597 0.000 0.811 88 G HN 0.548 nan 8.290 nan 0.000 0.519 89 V N 1.216 120.869 119.914 -0.435 0.000 2.483 89 V HA 0.694 4.815 4.120 0.002 0.000 0.297 89 V C 0.197 176.078 176.094 -0.355 0.000 1.027 89 V CA -0.523 61.502 62.300 -0.458 0.000 0.855 89 V CB 0.940 32.383 31.823 -0.634 0.000 0.995 89 V HN 0.938 nan 8.190 nan 0.000 0.424 90 I N 1.389 121.723 120.570 -0.393 0.000 3.108 90 I HA 0.985 5.156 4.170 0.002 0.000 0.312 90 I C -0.557 175.484 176.117 -0.127 0.000 1.095 90 I CA -0.606 60.493 61.300 -0.335 0.000 1.000 90 I CB 2.720 40.361 38.000 -0.599 0.000 1.229 90 I HN 0.577 nan 8.210 nan 0.000 0.454 91 T N -0.608 114.011 114.554 0.109 0.000 2.942 91 T HA 0.362 4.713 4.350 0.002 0.000 0.327 91 T C 0.056 174.945 174.700 0.316 0.000 1.360 91 T CA -0.429 61.792 62.100 0.202 0.000 1.055 91 T CB 1.170 70.117 68.868 0.131 0.000 1.261 91 T HN 0.744 nan 8.240 nan 0.000 0.485 92 H N 1.838 121.067 119.070 0.264 0.000 2.529 92 H HA 0.129 4.686 4.556 0.002 0.000 0.277 92 H C 0.816 176.183 175.328 0.066 0.000 0.999 92 H CA 0.661 56.732 56.048 0.039 0.000 1.256 92 H CB 0.040 29.744 29.762 -0.097 0.000 1.402 92 H HN 0.477 nan 8.280 nan 0.000 0.566 93 T N 0.388 115.059 114.554 0.195 0.000 2.817 93 T HA 0.264 4.615 4.350 0.002 0.000 0.295 93 T C 1.210 175.980 174.700 0.116 0.000 0.958 93 T CA 0.863 63.040 62.100 0.129 0.000 1.157 93 T CB 0.495 69.423 68.868 0.101 0.000 0.898 93 T HN 0.628 nan 8.240 nan 0.000 0.536 94 G N 1.976 110.831 108.800 0.091 0.000 2.175 94 G HA2 -0.014 3.947 3.960 0.002 0.000 0.244 94 G HA3 -0.014 3.947 3.960 0.002 0.000 0.244 94 G C 0.153 175.110 174.900 0.095 0.000 0.982 94 G CA -0.061 45.089 45.100 0.082 0.000 0.641 94 G HN 1.111 nan 8.290 nan 0.000 0.527 95 A N -0.452 122.434 122.820 0.110 0.000 2.309 95 A HA 0.975 5.296 4.320 0.002 0.000 0.317 95 A C 0.404 178.024 177.584 0.061 0.000 1.134 95 A CA 0.574 52.677 52.037 0.110 0.000 0.866 95 A CB 1.365 20.465 19.000 0.167 0.000 1.329 95 A HN 1.846 nan 8.150 nan 0.000 0.477 96 S N -0.658 115.066 115.700 0.040 0.000 2.537 96 S HA 0.757 5.228 4.470 0.002 0.000 0.301 96 S C 0.583 175.167 174.600 -0.027 0.000 1.092 96 S CA 0.141 58.342 58.200 0.002 0.000 1.048 96 S CB 0.923 64.123 63.200 0.000 0.000 1.053 96 S HN 2.713 nan 8.310 nan 0.000 0.501 97 G N 2.816 111.578 108.800 -0.062 0.000 2.564 97 G HA2 -0.301 3.661 3.960 0.002 0.000 0.273 97 G HA3 -0.301 3.661 3.960 0.002 0.000 0.273 97 G C 0.242 175.042 174.900 -0.167 0.000 1.242 97 G CA 0.205 45.245 45.100 -0.100 0.000 0.951 97 G HN 0.782 nan 8.290 nan 0.000 0.564 98 N N 2.089 120.696 118.700 -0.154 0.000 2.515 98 N HA 0.012 4.753 4.740 0.002 0.000 0.191 98 N C 0.706 176.162 175.510 -0.089 0.000 1.182 98 N CA 0.275 53.211 53.050 -0.190 0.000 0.879 98 N CB -0.344 38.089 38.487 -0.089 0.000 0.984 98 N HN 0.427 nan 8.380 nan 0.000 0.453 99 N N 0.333 119.017 118.700 -0.026 0.000 2.399 99 N HA 0.177 4.918 4.740 0.002 0.000 0.250 99 N C -0.359 175.211 175.510 0.100 0.000 1.272 99 N CA 0.361 53.461 53.050 0.084 0.000 0.928 99 N CB 0.541 39.083 38.487 0.090 0.000 1.158 99 N HN -0.092 nan 8.380 nan 0.000 0.463 100 F N -0.727 119.430 119.950 0.345 0.000 2.611 100 F HA 0.485 5.012 4.527 0.001 0.000 0.324 100 F C 0.260 176.334 175.800 0.456 0.000 1.061 100 F CA -0.932 57.287 58.000 0.365 0.000 0.954 100 F CB 1.439 40.715 39.000 0.461 0.000 1.301 100 F HN 0.106 nan 8.300 nan 0.000 0.482 101 V N -1.776 118.474 119.914 0.559 0.000 2.914 101 V HA 0.600 4.722 4.120 0.002 0.000 0.314 101 V C -0.647 175.526 176.094 0.132 0.000 1.084 101 V CA -1.086 61.457 62.300 0.405 0.000 0.963 101 V CB 1.714 33.683 31.823 0.242 0.000 1.025 101 V HN 0.749 nan 8.190 nan 0.000 0.432 102 E N 0.984 121.136 120.200 -0.081 0.000 2.354 102 E HA 0.309 4.660 4.350 0.002 0.000 0.269 102 E C -0.464 176.100 176.600 -0.061 0.000 1.036 102 E CA -0.475 55.763 56.400 -0.271 0.000 0.876 102 E CB 1.301 30.814 29.700 -0.312 0.000 1.009 102 E HN 0.841 nan 8.360 nan 0.000 0.416 103 c N 2.316 120.892 118.600 -0.040 0.000 2.700 103 c HA 0.185 4.756 4.570 0.002 0.000 0.397 103 c C 1.254 175.396 174.090 0.086 0.000 1.301 103 c CA -0.481 55.885 56.329 0.063 0.000 2.219 103 c CB -0.249 42.338 42.510 0.127 0.000 2.699 103 c HN 0.765 nan 8.230 nan 0.000 0.669 104 T N 0.000 114.605 114.554 0.084 0.000 3.816 104 T HA 0.000 4.351 4.350 0.002 0.000 0.228 104 T CA 0.000 62.130 62.100 0.049 0.000 1.349 104 T CB 0.000 68.886 68.868 0.031 0.000 0.612 104 T HN 0.000 nan 8.240 nan 0.000 0.658