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 1tto_1_C DATA FIRST_RESID 1 DATA SEQUENCE AcDYTcGSNc YSSSDVSTAQ AAGYKLHEDG ETVGSNSYPH EFRNWNGFDF DATA SEQUENCE SVSSPYYEYP 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 0.000 177.563 177.584 -0.035 0.000 1.274 1 A CA 0.000 52.018 52.037 -0.032 0.000 0.836 1 A CB 0.000 18.982 19.000 -0.031 0.000 0.831 2 c N 0.533 119.107 118.600 -0.042 0.000 2.626 2 c HA 0.609 5.175 4.570 -0.007 0.000 0.310 2 c C 0.731 174.777 174.090 -0.074 0.000 1.191 2 c CA -0.588 55.720 56.329 -0.036 0.000 1.517 2 c CB 1.590 44.083 42.510 -0.028 0.000 2.102 2 c HN 0.479 nan 8.230 nan 0.000 0.479 3 D N -0.114 120.240 120.400 -0.078 0.000 2.149 3 D HA -0.001 4.635 4.640 -0.007 0.000 0.201 3 D C -0.347 175.635 176.300 -0.530 0.000 0.972 3 D CA 1.759 55.596 54.000 -0.272 0.000 0.835 3 D CB 0.185 40.867 40.800 -0.197 0.000 0.966 3 D HN 0.661 nan 8.370 nan 0.000 0.476 4 Y N -0.689 119.642 120.300 0.052 0.000 2.406 4 Y HA 0.331 4.877 4.550 -0.006 0.000 0.340 4 Y C -0.239 175.699 175.900 0.063 0.000 0.975 4 Y CA -0.760 57.379 58.100 0.065 0.000 1.056 4 Y CB 2.304 40.828 38.460 0.107 0.000 1.210 4 Y HN -0.429 nan 8.280 nan 0.000 0.448 5 T N 2.725 117.375 114.554 0.160 0.000 2.815 5 T HA 0.397 4.743 4.350 -0.007 0.000 0.289 5 T C -1.037 173.720 174.700 0.094 0.000 1.000 5 T CA -0.443 61.702 62.100 0.075 0.000 0.958 5 T CB 0.110 68.988 68.868 0.017 0.000 0.944 5 T HN 0.642 nan 8.240 nan 0.000 0.442 6 c N 4.012 122.668 118.600 0.094 0.000 2.301 6 c HA 0.779 5.344 4.570 -0.007 0.000 0.313 6 c C 1.611 175.736 174.090 0.059 0.000 1.121 6 c CA -0.197 56.195 56.329 0.105 0.000 1.507 6 c CB -0.722 41.914 42.510 0.211 0.000 1.975 6 c HN 1.287 nan 8.230 nan 0.000 0.425 7 G N 3.759 112.586 108.800 0.044 0.000 2.602 7 G HA2 -0.322 3.634 3.960 -0.007 0.000 0.310 7 G HA3 -0.322 3.634 3.960 -0.007 0.000 0.310 7 G C 1.017 175.920 174.900 0.005 0.000 1.183 7 G CA 0.855 45.974 45.100 0.032 0.000 0.979 7 G HN 1.419 nan 8.290 nan 0.000 0.545 8 S N 1.055 116.752 115.700 -0.006 0.000 2.582 8 S HA 0.345 4.811 4.470 -0.007 0.000 0.234 8 S C 0.387 174.941 174.600 -0.077 0.000 0.961 8 S CA 0.456 58.637 58.200 -0.031 0.000 0.953 8 S CB -0.091 63.097 63.200 -0.019 0.000 0.800 8 S HN 0.603 nan 8.310 nan 0.000 0.471 9 N N 1.181 119.813 118.700 -0.113 0.000 2.430 9 N HA 0.351 5.087 4.740 -0.007 0.000 0.292 9 N C -1.523 173.738 175.510 -0.416 0.000 1.051 9 N CA -0.345 52.528 53.050 -0.295 0.000 0.917 9 N CB 1.596 39.882 38.487 -0.336 0.000 1.164 9 N HN 0.276 nan 8.380 nan 0.000 0.484 10 c N 4.026 122.323 118.600 -0.504 0.000 2.271 10 c HA 0.548 5.114 4.570 -0.007 0.000 0.323 10 c C -1.104 172.732 174.090 -0.423 0.000 1.245 10 c CA -0.545 55.580 56.329 -0.340 0.000 1.548 10 c CB -1.739 40.669 42.510 -0.171 0.000 2.214 10 c HN 0.553 nan 8.230 nan 0.000 0.477 11 Y N 3.429 123.773 120.300 0.074 0.000 2.468 11 Y HA 0.577 5.123 4.550 -0.006 0.000 0.342 11 Y C 0.779 176.757 175.900 0.130 0.000 1.021 11 Y CA -0.455 57.703 58.100 0.097 0.000 1.079 11 Y CB 1.713 40.237 38.460 0.107 0.000 1.226 11 Y HN 0.706 nan 8.280 nan 0.000 0.460 12 S N -0.405 115.462 115.700 0.279 0.000 2.713 12 S HA 0.307 4.773 4.470 -0.007 0.000 0.283 12 S C 0.807 175.550 174.600 0.238 0.000 1.161 12 S CA -0.411 57.899 58.200 0.183 0.000 0.999 12 S CB 1.469 64.735 63.200 0.110 0.000 1.039 12 S HN 0.608 nan 8.310 nan 0.000 0.548 13 S N 1.000 116.809 115.700 0.183 0.000 2.399 13 S HA -0.103 4.363 4.470 -0.007 0.000 0.231 13 S C 2.021 176.691 174.600 0.115 0.000 1.022 13 S CA 1.439 59.763 58.200 0.206 0.000 0.983 13 S CB -0.668 62.606 63.200 0.122 0.000 0.803 13 S HN 0.779 nan 8.310 nan 0.000 0.480 14 S N 1.145 116.895 115.700 0.083 0.000 2.383 14 S HA -0.133 4.333 4.470 -0.007 0.000 0.227 14 S C 1.471 176.098 174.600 0.045 0.000 1.026 14 S CA 1.131 59.361 58.200 0.050 0.000 0.981 14 S CB -0.442 62.784 63.200 0.043 0.000 0.818 14 S HN 0.390 nan 8.310 nan 0.000 0.472 15 D N 0.811 121.258 120.400 0.078 0.000 2.117 15 D HA -0.070 4.566 4.640 -0.007 0.000 0.197 15 D C 2.051 178.334 176.300 -0.028 0.000 0.987 15 D CA 1.050 55.089 54.000 0.066 0.000 0.829 15 D CB -0.506 40.404 40.800 0.183 0.000 0.961 15 D HN 0.296 nan 8.370 nan 0.000 0.460 16 V N 1.355 121.241 119.914 -0.048 0.000 2.307 16 V HA -0.221 3.895 4.120 -0.007 0.000 0.245 16 V C 2.614 178.649 176.094 -0.097 0.000 1.045 16 V CA 1.938 64.145 62.300 -0.156 0.000 1.024 16 V CB -0.651 31.031 31.823 -0.235 0.000 0.651 16 V HN 0.256 nan 8.190 nan 0.000 0.449 17 S N -0.561 115.110 115.700 -0.048 0.000 2.382 17 S HA -0.228 4.238 4.470 -0.007 0.000 0.228 17 S C 1.927 176.498 174.600 -0.049 0.000 1.027 17 S CA 1.927 60.097 58.200 -0.050 0.000 0.991 17 S CB -0.847 62.336 63.200 -0.028 0.000 0.823 17 S HN 0.569 nan 8.310 nan 0.000 0.469 18 T N 2.647 117.185 114.554 -0.027 0.000 2.737 18 T HA 0.109 4.455 4.350 -0.007 0.000 0.265 18 T C 2.235 176.933 174.700 -0.004 0.000 1.038 18 T CA 1.384 63.477 62.100 -0.013 0.000 1.144 18 T CB -0.765 68.108 68.868 0.009 0.000 0.866 18 T HN 0.623 nan 8.240 nan 0.000 0.434 19 A N 1.053 123.874 122.820 0.001 0.000 1.930 19 A HA -0.129 4.187 4.320 -0.007 0.000 0.217 19 A C 2.262 179.879 177.584 0.056 0.000 1.175 19 A CA 1.745 53.828 52.037 0.077 0.000 0.627 19 A CB -0.674 18.339 19.000 0.022 0.000 0.815 19 A HN 0.566 nan 8.150 nan 0.000 0.443 20 Q N -0.441 119.340 119.800 -0.032 0.000 2.046 20 Q HA -0.117 4.219 4.340 -0.007 0.000 0.200 20 Q C 2.203 178.037 176.000 -0.276 0.000 0.975 20 Q CA 1.569 57.304 55.803 -0.113 0.000 0.836 20 Q CB -0.351 28.321 28.738 -0.109 0.000 0.896 20 Q HN 0.581 nan 8.270 nan 0.000 0.428 21 A N 0.937 123.648 122.820 -0.181 0.000 1.883 21 A HA -0.159 4.157 4.320 -0.007 0.000 0.217 21 A C 2.318 179.786 177.584 -0.194 0.000 1.186 21 A CA 1.852 53.789 52.037 -0.167 0.000 0.624 21 A CB -1.127 17.814 19.000 -0.099 0.000 0.822 21 A HN 0.577 nan 8.150 nan 0.000 0.444 22 A N -0.501 122.216 122.820 -0.172 0.000 1.883 22 A HA 0.075 4.391 4.320 -0.007 0.000 0.217 22 A C 2.463 179.763 177.584 -0.473 0.000 1.186 22 A CA 2.141 54.059 52.037 -0.199 0.000 0.624 22 A CB -1.517 17.459 19.000 -0.039 0.000 0.822 22 A HN 0.781 nan 8.150 nan 0.000 0.444 23 G N -1.840 106.504 108.800 -0.760 0.000 2.459 23 G HA2 -0.300 3.656 3.960 -0.007 0.000 0.217 23 G HA3 -0.300 3.656 3.960 -0.007 0.000 0.217 23 G C 1.586 176.124 174.900 -0.604 0.000 1.183 23 G CA 1.318 45.814 45.100 -1.006 0.000 0.776 23 G HN 0.552 nan 8.290 nan 0.000 0.552 24 Y N 1.444 121.191 120.300 -0.921 0.000 2.224 24 Y HA -0.102 4.445 4.550 -0.006 0.000 0.289 24 Y C 2.808 178.529 175.900 -0.298 0.000 1.146 24 Y CA 2.119 59.780 58.100 -0.732 0.000 1.182 24 Y CB -0.177 37.838 38.460 -0.741 0.000 0.983 24 Y HN 0.222 nan 8.280 nan 0.000 0.524 25 K N 0.057 120.287 120.400 -0.283 0.000 2.044 25 K HA -0.219 4.097 4.320 -0.007 0.000 0.210 25 K C 2.003 178.457 176.600 -0.244 0.000 1.049 25 K CA 2.034 58.193 56.287 -0.213 0.000 0.927 25 K CB -0.437 31.984 32.500 -0.131 0.000 0.713 25 K HN 0.413 nan 8.250 nan 0.000 0.443 26 L N -0.188 120.902 121.223 -0.222 0.000 2.017 26 L HA -0.217 4.119 4.340 -0.007 0.000 0.208 26 L C 2.675 179.437 176.870 -0.180 0.000 1.073 26 L CA 1.781 56.536 54.840 -0.142 0.000 0.745 26 L CB -0.669 41.353 42.059 -0.063 0.000 0.894 26 L HN 0.413 nan 8.230 nan 0.000 0.432 27 H N 0.700 119.571 119.070 -0.331 0.000 2.319 27 H HA -0.256 4.295 4.556 -0.008 0.000 0.297 27 H C 2.165 177.227 175.328 -0.444 0.000 1.097 27 H CA 2.258 58.067 56.048 -0.399 0.000 1.285 27 H CB -0.019 29.420 29.762 -0.539 0.000 1.368 27 H HN 0.512 nan 8.280 nan 0.000 0.495 28 E N -0.765 119.016 120.200 -0.698 0.000 2.268 28 E HA -0.140 4.206 4.350 -0.007 0.000 0.195 28 E C 0.742 177.143 176.600 -0.333 0.000 0.995 28 E CA 1.299 57.369 56.400 -0.549 0.000 0.836 28 E CB 0.075 29.512 29.700 -0.438 0.000 0.763 28 E HN 0.508 nan 8.360 nan 0.000 0.491 29 D N 0.460 120.697 120.400 -0.272 0.000 2.340 29 D HA 0.113 4.749 4.640 -0.007 0.000 0.217 29 D C 0.765 176.973 176.300 -0.154 0.000 1.081 29 D CA 0.712 54.611 54.000 -0.168 0.000 0.842 29 D CB 0.549 41.278 40.800 -0.118 0.000 0.934 29 D HN 0.369 nan 8.370 nan 0.000 0.511 30 G N 1.549 110.217 108.800 -0.220 0.000 2.341 30 G HA2 -0.320 3.636 3.960 -0.007 0.000 0.292 30 G HA3 -0.320 3.636 3.960 -0.007 0.000 0.292 30 G C 0.161 175.014 174.900 -0.077 0.000 1.021 30 G CA 0.581 45.584 45.100 -0.163 0.000 0.905 30 G HN 0.366 nan 8.290 nan 0.000 0.508 31 E N -1.064 119.100 120.200 -0.060 0.000 2.359 31 E HA 0.808 5.154 4.350 -0.007 0.000 0.266 31 E C 0.346 176.981 176.600 0.058 0.000 0.920 31 E CA -0.146 56.255 56.400 0.001 0.000 0.788 31 E CB 1.837 31.533 29.700 -0.006 0.000 1.279 31 E HN 0.459 nan 8.360 nan 0.000 0.438 32 T N -2.168 112.449 114.554 0.104 0.000 2.841 32 T HA 0.733 5.079 4.350 -0.007 0.000 0.296 32 T C -0.874 173.948 174.700 0.203 0.000 1.166 32 T CA -0.736 61.478 62.100 0.190 0.000 1.007 32 T CB 1.063 70.047 68.868 0.195 0.000 1.253 32 T HN 0.410 nan 8.240 nan 0.000 0.511 33 V N -2.533 117.566 119.914 0.309 0.000 3.007 33 V HA 0.991 5.107 4.120 -0.007 0.000 0.311 33 V C 0.327 176.652 176.094 0.386 0.000 1.120 33 V CA -0.082 62.383 62.300 0.274 0.000 0.980 33 V CB 0.714 32.675 31.823 0.231 0.000 1.033 33 V HN 2.390 nan 8.190 nan 0.000 0.429 34 G N 1.917 110.883 108.800 0.275 0.000 2.712 34 G HA2 -0.035 3.921 3.960 -0.007 0.000 0.686 34 G HA3 -0.035 3.921 3.960 -0.007 0.000 0.686 34 G C 0.335 175.383 174.900 0.246 0.000 1.321 34 G CA -0.019 45.289 45.100 0.346 0.000 0.813 34 G HN 1.561 nan 8.290 nan 0.000 0.599 35 S N 0.405 116.233 115.700 0.214 0.000 2.383 35 S HA -0.133 4.333 4.470 -0.007 0.000 0.229 35 S C 1.854 176.513 174.600 0.098 0.000 1.030 35 S CA 1.625 59.907 58.200 0.136 0.000 1.002 35 S CB -0.167 63.108 63.200 0.125 0.000 0.829 35 S HN 0.661 nan 8.310 nan 0.000 0.467 36 N N 1.117 119.878 118.700 0.102 0.000 2.314 36 N HA 0.161 4.896 4.740 -0.007 0.000 0.200 36 N C -0.549 174.871 175.510 -0.151 0.000 1.135 36 N CA 0.118 53.133 53.050 -0.058 0.000 0.835 36 N CB 0.266 38.706 38.487 -0.078 0.000 0.989 36 N HN 0.097 nan 8.380 nan 0.000 0.478 37 S N 0.979 116.682 115.700 0.005 0.000 3.430 37 S HA -0.213 4.253 4.470 -0.007 0.000 0.442 37 S C -0.687 173.972 174.600 0.100 0.000 0.845 37 S CA 0.352 58.606 58.200 0.090 0.000 1.357 37 S CB -1.619 61.630 63.200 0.082 0.000 0.925 37 S HN 0.327 nan 8.310 nan 0.000 0.642 38 Y N 2.229 122.723 120.300 0.324 0.000 2.334 38 Y HA 0.509 5.056 4.550 -0.004 0.000 0.328 38 Y C -1.500 174.681 175.900 0.468 0.000 1.130 38 Y CA -2.099 56.174 58.100 0.288 0.000 1.163 38 Y CB 0.934 39.428 38.460 0.057 0.000 1.207 38 Y HN 0.197 nan 8.280 nan 0.000 0.471 39 P HA 0.177 nan 4.420 nan 0.000 0.281 39 P C -1.169 176.360 177.300 0.382 0.000 1.249 39 P CA -0.070 63.351 63.100 0.534 0.000 0.810 39 P CB 1.508 33.524 31.700 0.527 0.000 1.008 40 H N -1.385 117.904 119.070 0.365 0.000 2.946 40 H HA 0.421 4.974 4.556 -0.005 0.000 0.365 40 H C -0.705 174.795 175.328 0.287 0.000 1.197 40 H CA -1.035 55.187 56.048 0.291 0.000 1.131 40 H CB 1.347 31.165 29.762 0.094 0.000 1.849 40 H HN 0.399 nan 8.280 nan 0.000 0.555 41 E N 1.197 121.616 120.200 0.366 0.000 2.452 41 E HA 0.071 4.416 4.350 -0.007 0.000 0.261 41 E C -1.426 175.279 176.600 0.175 0.000 0.987 41 E CA -0.245 56.147 56.400 -0.013 0.000 0.926 41 E CB 0.454 30.099 29.700 -0.092 0.000 0.934 41 E HN 0.384 nan 8.360 nan 0.000 0.452 42 F N 4.371 124.286 119.950 -0.058 0.000 2.444 42 F HA 0.418 4.942 4.527 -0.005 0.000 0.342 42 F C -0.603 175.291 175.800 0.155 0.000 1.121 42 F CA -0.789 57.268 58.000 0.095 0.000 0.997 42 F CB 0.989 40.005 39.000 0.026 0.000 1.130 42 F HN 0.371 nan 8.300 nan 0.000 0.454 43 R N 3.813 123.954 120.500 -0.599 0.000 2.265 43 R HA 0.189 4.525 4.340 -0.007 0.000 0.319 43 R C -0.640 175.295 176.300 -0.609 0.000 1.006 43 R CA -0.775 55.138 56.100 -0.312 0.000 0.880 43 R CB 0.936 31.207 30.300 -0.049 0.000 1.077 43 R HN 0.546 nan 8.270 nan 0.000 0.454 44 N N 4.036 122.643 118.700 -0.154 0.000 3.322 44 N HA 0.010 4.746 4.740 -0.007 0.000 0.290 44 N C 0.513 175.861 175.510 -0.269 0.000 1.297 44 N CA -0.501 52.430 53.050 -0.198 0.000 1.167 44 N CB 0.266 38.835 38.487 0.136 0.000 1.434 44 N HN 0.707 nan 8.380 nan 0.000 0.526 45 W N 0.350 121.486 121.300 -0.273 0.000 2.863 45 W HA 0.248 4.906 4.660 -0.004 0.000 0.258 45 W C 0.196 176.564 176.519 -0.252 0.000 1.298 45 W CA -0.363 56.857 57.345 -0.208 0.000 1.451 45 W CB -0.259 29.098 29.460 -0.172 0.000 1.107 45 W HN 0.257 nan 8.180 nan 0.000 0.641 46 N N 1.302 119.169 118.700 -1.388 0.000 2.346 46 N HA 0.161 4.897 4.740 -0.007 0.000 0.225 46 N C 1.248 176.215 175.510 -0.905 0.000 1.144 46 N CA 0.658 52.913 53.050 -1.325 0.000 0.837 46 N CB -0.595 36.698 38.487 -1.991 0.000 1.069 46 N HN 0.230 nan 8.380 nan 0.000 0.487 47 G N 0.701 109.140 108.800 -0.601 0.000 2.366 47 G HA2 -0.299 3.657 3.960 -0.007 0.000 0.299 47 G HA3 -0.299 3.657 3.960 -0.007 0.000 0.299 47 G C -0.175 174.517 174.900 -0.346 0.000 1.020 47 G CA -0.039 44.837 45.100 -0.374 0.000 1.026 47 G HN 0.237 nan 8.290 nan 0.000 0.512 48 F N -0.307 119.350 119.950 -0.489 0.000 2.450 48 F HA 0.331 4.855 4.527 -0.006 0.000 0.339 48 F C 1.098 176.528 175.800 -0.617 0.000 1.146 48 F CA -1.339 56.279 58.000 -0.637 0.000 1.267 48 F CB 0.672 39.031 39.000 -1.068 0.000 1.178 48 F HN 0.150 nan 8.300 nan 0.000 0.585 49 D N 1.980 122.277 120.400 -0.172 0.000 2.608 49 D HA 0.118 4.753 4.640 -0.007 0.000 0.224 49 D C -1.094 175.242 176.300 0.061 0.000 1.123 49 D CA 0.075 54.037 54.000 -0.063 0.000 1.030 49 D CB -0.789 40.012 40.800 0.001 0.000 1.093 49 D HN 0.025 nan 8.370 nan 0.000 0.497 50 F N 1.000 120.955 119.950 0.008 0.000 2.410 50 F HA 0.225 4.748 4.527 -0.008 0.000 0.349 50 F C 1.669 177.498 175.800 0.049 0.000 1.117 50 F CA -1.234 56.745 58.000 -0.034 0.000 1.104 50 F CB 1.605 40.494 39.000 -0.185 0.000 1.122 50 F HN 0.111 nan 8.300 nan 0.000 0.483 51 S N 1.085 116.930 115.700 0.241 0.000 2.501 51 S HA 0.067 4.533 4.470 -0.007 0.000 0.220 51 S C 0.631 175.328 174.600 0.162 0.000 0.997 51 S CA 0.004 58.301 58.200 0.162 0.000 0.919 51 S CB -0.016 63.247 63.200 0.106 0.000 0.778 51 S HN 0.391 nan 8.310 nan 0.000 0.523 52 V N 0.962 120.992 119.914 0.193 0.000 2.837 52 V HA 0.689 4.804 4.120 -0.007 0.000 0.310 52 V C 0.311 176.574 176.094 0.282 0.000 1.059 52 V CA -1.327 61.083 62.300 0.183 0.000 1.004 52 V CB 1.289 33.194 31.823 0.137 0.000 1.045 52 V HN 0.257 nan 8.190 nan 0.000 0.465 53 S N 2.009 117.803 115.700 0.156 0.000 2.585 53 S HA 0.454 4.920 4.470 -0.007 0.000 0.273 53 S C 0.374 174.862 174.600 -0.187 0.000 1.339 53 S CA 0.027 58.262 58.200 0.058 0.000 1.028 53 S CB 0.799 64.011 63.200 0.019 0.000 0.906 53 S HN 1.694 nan 8.310 nan 0.000 0.528 54 S N 1.531 116.953 115.700 -0.464 0.000 2.681 54 S HA 0.584 5.050 4.470 -0.007 0.000 0.270 54 S C -2.390 171.985 174.600 -0.375 0.000 1.209 54 S CA -1.215 56.407 58.200 -0.963 0.000 0.988 54 S CB -0.435 62.293 63.200 -0.786 0.000 1.006 54 S HN 0.786 nan 8.310 nan 0.000 0.558 55 P HA 0.268 nan 4.420 nan 0.000 0.272 55 P C -1.346 175.626 177.300 -0.548 0.000 1.230 55 P CA -0.170 62.669 63.100 -0.435 0.000 0.788 55 P CB 0.120 31.679 31.700 -0.235 0.000 0.949 56 Y N -0.364 119.786 120.300 -0.250 0.000 2.528 56 Y HA 0.527 5.073 4.550 -0.007 0.000 0.335 56 Y C 0.010 175.524 175.900 -0.644 0.000 1.093 56 Y CA -0.380 57.564 58.100 -0.260 0.000 1.134 56 Y CB 1.431 39.897 38.460 0.011 0.000 1.253 56 Y HN 0.274 nan 8.280 nan 0.000 0.478 57 Y N -0.359 119.801 120.300 -0.233 0.000 2.457 57 Y HA 0.389 4.934 4.550 -0.007 0.000 0.343 57 Y C -0.560 174.971 175.900 -0.615 0.000 0.994 57 Y CA -1.458 56.400 58.100 -0.405 0.000 1.031 57 Y CB 1.988 40.045 38.460 -0.672 0.000 1.246 57 Y HN 0.543 nan 8.280 nan 0.000 0.449 58 E N 1.820 121.920 120.200 -0.166 0.000 2.214 58 E HA 0.593 4.939 4.350 -0.007 0.000 0.274 58 E C -1.880 174.712 176.600 -0.015 0.000 0.977 58 E CA -0.938 55.326 56.400 -0.226 0.000 0.827 58 E CB 2.687 32.286 29.700 -0.169 0.000 1.130 58 E HN 0.650 nan 8.360 nan 0.000 0.394 59 Y N 1.185 121.366 120.300 -0.199 0.000 2.513 59 Y HA 0.328 4.874 4.550 -0.008 0.000 0.340 59 Y C -2.768 172.921 175.900 -0.351 0.000 1.055 59 Y CA -2.500 55.516 58.100 -0.140 0.000 1.020 59 Y CB 2.660 41.208 38.460 0.147 0.000 1.301 59 Y HN 0.477 nan 8.280 nan 0.000 0.453 60 P HA 0.241 nan 4.420 nan 0.000 0.271 60 P C -1.175 175.846 177.300 -0.466 0.000 1.216 60 P CA 0.276 62.845 63.100 -0.884 0.000 0.776 60 P CB 0.839 31.701 31.700 -1.395 0.000 0.881 61 I N 3.310 123.669 120.570 -0.350 0.000 2.436 61 I HA 0.340 4.506 4.170 -0.007 0.000 0.289 61 I C -1.263 174.747 176.117 -0.178 0.000 1.010 61 I CA -0.999 60.120 61.300 -0.302 0.000 1.098 61 I CB 0.854 38.525 38.000 -0.547 0.000 1.266 61 I HN 0.099 nan 8.210 nan 0.000 0.434 62 L N 6.499 127.707 121.223 -0.026 0.000 2.307 62 L HA 0.399 4.735 4.340 -0.007 0.000 0.282 62 L C 1.446 178.482 176.870 0.276 0.000 1.051 62 L CA -0.488 54.420 54.840 0.113 0.000 0.804 62 L CB 1.854 43.973 42.059 0.100 0.000 1.197 62 L HN 0.755 nan 8.230 nan 0.000 0.431 63 S N -0.476 115.380 115.700 0.259 0.000 2.419 63 S HA -0.177 4.289 4.470 -0.007 0.000 0.233 63 S C 1.831 176.498 174.600 0.111 0.000 1.016 63 S CA 0.990 59.295 58.200 0.176 0.000 0.974 63 S CB -0.370 62.861 63.200 0.053 0.000 0.786 63 S HN 0.818 nan 8.310 nan 0.000 0.492 64 S N 1.095 116.855 115.700 0.101 0.000 2.474 64 S HA 0.259 4.725 4.470 -0.007 0.000 0.235 64 S C 1.849 176.495 174.600 0.077 0.000 0.997 64 S CA 0.940 59.182 58.200 0.070 0.000 0.949 64 S CB -1.005 62.231 63.200 0.060 0.000 0.766 64 S HN 1.491 nan 8.310 nan 0.000 0.517 65 G N 0.861 109.728 108.800 0.112 0.000 2.195 65 G HA2 -0.194 3.762 3.960 -0.007 0.000 0.246 65 G HA3 -0.194 3.762 3.960 -0.007 0.000 0.246 65 G C -0.369 174.578 174.900 0.078 0.000 0.984 65 G CA 0.135 45.298 45.100 0.104 0.000 0.633 65 G HN 0.592 nan 8.290 nan 0.000 0.525 66 D N 0.440 120.882 120.400 0.071 0.000 2.329 66 D HA 0.463 5.099 4.640 -0.007 0.000 0.246 66 D C 0.823 177.166 176.300 0.071 0.000 1.111 66 D CA -0.254 53.780 54.000 0.058 0.000 0.941 66 D CB 1.843 42.669 40.800 0.043 0.000 1.169 66 D HN 0.154 nan 8.370 nan 0.000 0.441 67 V N 1.762 121.718 119.914 0.070 0.000 2.555 67 V HA -0.054 4.062 4.120 -0.007 0.000 0.286 67 V C 0.121 176.286 176.094 0.119 0.000 1.044 67 V CA -0.551 61.816 62.300 0.111 0.000 1.026 67 V CB 0.049 31.933 31.823 0.102 0.000 0.981 67 V HN 0.388 nan 8.190 nan 0.000 0.480 68 Y N 4.455 124.777 120.300 0.037 0.000 2.620 68 Y HA 0.187 4.732 4.550 -0.007 0.000 0.330 68 Y C 1.238 177.179 175.900 0.067 0.000 1.186 68 Y CA 0.596 58.669 58.100 -0.044 0.000 1.467 68 Y CB 0.966 39.233 38.460 -0.322 0.000 1.262 68 Y HN 0.738 nan 8.280 nan 0.000 0.550 69 S N 2.307 117.622 115.700 -0.643 0.000 2.952 69 S HA 0.429 4.895 4.470 -0.007 0.000 0.251 69 S C 0.814 175.110 174.600 -0.507 0.000 1.021 69 S CA -0.076 57.897 58.200 -0.378 0.000 1.067 69 S CB 0.183 63.282 63.200 -0.168 0.000 1.002 69 S HN 1.553 nan 8.310 nan 0.000 0.574 70 G N 0.162 108.273 108.800 -1.147 0.000 2.192 70 G HA2 -0.054 3.902 3.960 -0.007 0.000 0.193 70 G HA3 -0.054 3.902 3.960 -0.007 0.000 0.193 70 G C 0.635 175.391 174.900 -0.240 0.000 0.999 70 G CA -0.075 44.741 45.100 -0.472 0.000 0.659 70 G HN 0.960 nan 8.290 nan 0.000 0.503 71 G N 0.297 108.881 108.800 -0.359 0.000 2.873 71 G HA2 0.448 4.404 3.960 -0.007 0.000 0.170 71 G HA3 0.448 4.404 3.960 -0.007 0.000 0.170 71 G C 0.586 175.610 174.900 0.206 0.000 1.608 71 G CA 0.846 45.928 45.100 -0.031 0.000 1.084 71 G HN 1.142 nan 8.290 nan 0.000 0.563 72 S N 1.261 117.073 115.700 0.187 0.000 2.474 72 S HA 0.335 4.801 4.470 -0.007 0.000 0.276 72 S C -0.601 174.155 174.600 0.260 0.000 1.227 72 S CA -1.093 57.230 58.200 0.204 0.000 1.050 72 S CB 1.300 64.571 63.200 0.118 0.000 0.939 72 S HN 0.359 nan 8.310 nan 0.000 0.490 73 P HA 0.168 nan 4.420 nan 0.000 0.222 73 P C 0.963 178.200 177.300 -0.106 0.000 1.153 73 P CA 0.904 63.893 63.100 -0.185 0.000 0.798 73 P CB -0.522 30.895 31.700 -0.472 0.000 0.796 74 G N 0.259 109.070 108.800 0.017 0.000 2.698 74 G HA2 -0.130 3.826 3.960 -0.007 0.000 0.233 74 G HA3 -0.130 3.826 3.960 -0.007 0.000 0.233 74 G C 0.833 175.787 174.900 0.091 0.000 1.352 74 G CA -0.000 45.130 45.100 0.050 0.000 0.879 74 G HN 0.394 nan 8.290 nan 0.000 0.567 75 A N -0.869 122.026 122.820 0.126 0.000 2.147 75 A HA 0.408 4.724 4.320 -0.007 0.000 0.211 75 A C 0.711 178.388 177.584 0.154 0.000 1.160 75 A CA 1.564 53.733 52.037 0.220 0.000 0.781 75 A CB 0.047 19.167 19.000 0.201 0.000 0.842 75 A HN 0.639 nan 8.150 nan 0.000 0.475 76 D N 0.833 121.267 120.400 0.057 0.000 2.177 76 D HA 0.507 5.143 4.640 -0.007 0.000 0.247 76 D C -0.124 176.053 176.300 -0.205 0.000 1.063 76 D CA -0.067 53.912 54.000 -0.034 0.000 0.867 76 D CB 1.088 41.914 40.800 0.044 0.000 1.168 76 D HN 0.096 nan 8.370 nan 0.000 0.445 77 R N 0.429 120.748 120.500 -0.302 0.000 2.795 77 R HA 0.575 4.911 4.340 -0.007 0.000 0.275 77 R C -0.585 175.452 176.300 -0.438 0.000 0.981 77 R CA -1.027 54.831 56.100 -0.405 0.000 0.917 77 R CB 1.901 31.901 30.300 -0.500 0.000 1.202 77 R HN 0.335 nan 8.270 nan 0.000 0.469 78 V N -1.249 118.454 119.914 -0.352 0.000 2.547 78 V HA 0.706 4.822 4.120 -0.007 0.000 0.299 78 V C -0.068 175.822 176.094 -0.339 0.000 1.040 78 V CA -0.829 61.274 62.300 -0.328 0.000 0.913 78 V CB 1.958 33.674 31.823 -0.178 0.000 0.992 78 V HN 0.359 nan 8.190 nan 0.000 0.449 79 V N 5.606 125.249 119.914 -0.453 0.000 2.495 79 V HA 0.739 4.855 4.120 -0.007 0.000 0.298 79 V C -0.316 175.549 176.094 -0.381 0.000 1.031 79 V CA -0.260 61.687 62.300 -0.588 0.000 0.871 79 V CB 1.060 32.327 31.823 -0.926 0.000 0.988 79 V HN 1.014 nan 8.190 nan 0.000 0.432 80 F N 2.711 122.579 119.950 -0.136 0.000 2.650 80 F HA 0.876 5.399 4.527 -0.006 0.000 0.320 80 F C -0.454 175.431 175.800 0.141 0.000 1.091 80 F CA -1.196 56.774 58.000 -0.050 0.000 0.962 80 F CB 1.359 40.339 39.000 -0.033 0.000 1.363 80 F HN 0.490 nan 8.300 nan 0.000 0.482 81 N N -1.054 117.903 118.700 0.429 0.000 2.906 81 N HA 0.284 5.020 4.740 -0.007 0.000 0.327 81 N C -0.121 175.617 175.510 0.381 0.000 1.344 81 N CA -0.662 52.603 53.050 0.360 0.000 0.823 81 N CB 0.286 38.887 38.487 0.190 0.000 1.351 81 N HN 0.757 nan 8.380 nan 0.000 0.604 82 E N -0.980 119.390 120.200 0.283 0.000 2.478 82 E HA 0.001 4.347 4.350 -0.007 0.000 0.198 82 E C -0.050 176.678 176.600 0.214 0.000 1.046 82 E CA 0.508 57.091 56.400 0.306 0.000 0.870 82 E CB -0.222 29.647 29.700 0.282 0.000 0.818 82 E HN 0.417 nan 8.360 nan 0.000 0.527 83 N N 1.339 120.077 118.700 0.064 0.000 2.270 83 N HA -0.042 4.694 4.740 -0.007 0.000 0.198 83 N C 0.029 175.371 175.510 -0.280 0.000 1.117 83 N CA 0.082 53.092 53.050 -0.066 0.000 0.845 83 N CB 0.274 38.746 38.487 -0.026 0.000 0.980 83 N HN 0.062 nan 8.380 nan 0.000 0.486 84 N N 1.343 119.782 118.700 -0.435 0.000 2.740 84 N HA -0.214 4.522 4.740 -0.007 0.000 0.248 84 N C -1.085 174.245 175.510 -0.300 0.000 1.062 84 N CA 0.597 53.216 53.050 -0.719 0.000 0.704 84 N CB -1.358 36.342 38.487 -1.311 0.000 0.968 84 N HN 0.434 nan 8.380 nan 0.000 0.547 85 Q N 0.049 119.789 119.800 -0.100 0.000 2.256 85 Q HA 0.464 4.800 4.340 -0.007 0.000 0.257 85 Q C -0.166 175.837 176.000 0.004 0.000 0.936 85 Q CA -1.045 54.730 55.803 -0.047 0.000 0.903 85 Q CB 1.595 30.328 28.738 -0.008 0.000 1.263 85 Q HN 0.351 nan 8.270 nan 0.000 0.440 86 L N 1.789 122.991 121.223 -0.035 0.000 2.410 86 L HA 0.246 4.582 4.340 -0.007 0.000 0.273 86 L C 0.234 177.021 176.870 -0.138 0.000 1.144 86 L CA 0.736 55.536 54.840 -0.068 0.000 0.863 86 L CB 0.764 42.773 42.059 -0.082 0.000 1.140 86 L HN 0.838 nan 8.230 nan 0.000 0.463 87 A N 3.617 126.249 122.820 -0.314 0.000 1.942 87 A HA 0.698 5.014 4.320 -0.007 0.000 0.209 87 A C 0.897 178.103 177.584 -0.630 0.000 1.214 87 A CA 0.793 52.453 52.037 -0.628 0.000 0.686 87 A CB -0.406 17.816 19.000 -1.296 0.000 0.871 87 A HN 1.001 nan 8.150 nan 0.000 0.460 88 G N -2.393 106.053 108.800 -0.590 0.000 2.349 88 G HA2 0.461 4.417 3.960 -0.007 0.000 0.294 88 G HA3 0.461 4.417 3.960 -0.007 0.000 0.294 88 G C -1.903 172.735 174.900 -0.436 0.000 1.380 88 G CA 0.036 44.934 45.100 -0.337 0.000 0.811 88 G HN 0.561 nan 8.290 nan 0.000 0.519 89 V N 1.165 120.839 119.914 -0.399 0.000 2.444 89 V HA 0.696 4.812 4.120 -0.007 0.000 0.294 89 V C 0.292 176.153 176.094 -0.389 0.000 1.022 89 V CA -0.535 61.482 62.300 -0.471 0.000 0.850 89 V CB 0.907 32.358 31.823 -0.621 0.000 0.992 89 V HN 0.910 nan 8.190 nan 0.000 0.426 90 I N 1.345 121.635 120.570 -0.466 0.000 3.206 90 I HA 0.987 5.153 4.170 -0.007 0.000 0.313 90 I C -0.409 175.564 176.117 -0.240 0.000 1.103 90 I CA -0.616 60.416 61.300 -0.446 0.000 0.985 90 I CB 2.640 40.190 38.000 -0.751 0.000 1.240 90 I HN 0.577 nan 8.210 nan 0.000 0.464 91 T N -1.074 113.491 114.554 0.018 0.000 2.885 91 T HA 0.357 4.703 4.350 -0.007 0.000 0.322 91 T C -0.045 174.831 174.700 0.294 0.000 1.387 91 T CA -0.407 61.797 62.100 0.174 0.000 1.041 91 T CB 1.221 70.150 68.868 0.102 0.000 1.287 91 T HN 0.737 nan 8.240 nan 0.000 0.491 92 H N 1.479 120.689 119.070 0.232 0.000 2.512 92 H HA 0.160 4.711 4.556 -0.007 0.000 0.279 92 H C 0.781 176.131 175.328 0.036 0.000 0.999 92 H CA 0.694 56.741 56.048 -0.002 0.000 1.283 92 H CB 0.079 29.783 29.762 -0.098 0.000 1.421 92 H HN 0.477 nan 8.280 nan 0.000 0.554 93 T N 0.496 115.156 114.554 0.177 0.000 2.829 93 T HA 0.253 4.599 4.350 -0.007 0.000 0.293 93 T C 1.221 175.978 174.700 0.094 0.000 0.970 93 T CA 0.921 63.089 62.100 0.113 0.000 1.168 93 T CB 0.411 69.333 68.868 0.091 0.000 0.911 93 T HN 0.639 nan 8.240 nan 0.000 0.535 94 G N 2.074 110.921 108.800 0.077 0.000 2.175 94 G HA2 -0.042 3.914 3.960 -0.007 0.000 0.244 94 G HA3 -0.042 3.914 3.960 -0.007 0.000 0.244 94 G C 0.189 175.137 174.900 0.080 0.000 0.982 94 G CA -0.103 45.037 45.100 0.068 0.000 0.641 94 G HN 1.121 nan 8.290 nan 0.000 0.527 95 A N -0.045 122.833 122.820 0.098 0.000 2.281 95 A HA 0.908 5.223 4.320 -0.007 0.000 0.329 95 A C 0.648 178.282 177.584 0.082 0.000 1.122 95 A CA 0.709 52.812 52.037 0.110 0.000 0.850 95 A CB 1.070 20.160 19.000 0.150 0.000 1.207 95 A HN 1.826 nan 8.150 nan 0.000 0.495 96 S N 0.224 115.976 115.700 0.087 0.000 2.616 96 S HA 0.633 5.099 4.470 -0.007 0.000 0.277 96 S C 0.968 175.599 174.600 0.052 0.000 1.234 96 S CA 0.103 58.341 58.200 0.063 0.000 1.028 96 S CB 0.746 63.987 63.200 0.069 0.000 0.988 96 S HN 2.589 nan 8.310 nan 0.000 0.522 97 G N 2.606 111.418 108.800 0.019 0.000 2.652 97 G HA2 -0.334 3.622 3.960 -0.007 0.000 0.318 97 G HA3 -0.334 3.622 3.960 -0.007 0.000 0.318 97 G C 0.230 175.104 174.900 -0.044 0.000 1.295 97 G CA 0.508 45.604 45.100 -0.006 0.000 0.999 97 G HN 0.846 nan 8.290 nan 0.000 0.548 98 N N 2.464 121.144 118.700 -0.034 0.000 2.376 98 N HA 0.125 4.861 4.740 -0.007 0.000 0.249 98 N C 0.222 175.742 175.510 0.018 0.000 1.140 98 N CA -0.098 52.892 53.050 -0.099 0.000 0.870 98 N CB -0.088 38.357 38.487 -0.070 0.000 1.124 98 N HN 0.377 nan 8.380 nan 0.000 0.505 99 N N 0.168 118.921 118.700 0.088 0.000 2.476 99 N HA 0.393 5.129 4.740 -0.007 0.000 0.287 99 N C -0.414 175.107 175.510 0.017 0.000 1.262 99 N CA 0.108 53.267 53.050 0.181 0.000 0.980 99 N CB 0.559 39.221 38.487 0.291 0.000 1.163 99 N HN -0.096 nan 8.380 nan 0.000 0.592 100 F N -0.711 119.439 119.950 0.334 0.000 2.611 100 F HA 0.535 5.057 4.527 -0.008 0.000 0.324 100 F C 0.005 175.974 175.800 0.282 0.000 1.061 100 F CA -0.885 57.268 58.000 0.255 0.000 0.954 100 F CB 1.504 40.671 39.000 0.279 0.000 1.301 100 F HN 0.103 nan 8.300 nan 0.000 0.482 101 V N -1.598 118.515 119.914 0.332 0.000 2.841 101 V HA 0.576 4.692 4.120 -0.007 0.000 0.310 101 V C -0.722 175.281 176.094 -0.151 0.000 1.090 101 V CA -1.026 61.350 62.300 0.128 0.000 0.930 101 V CB 1.721 33.610 31.823 0.110 0.000 1.014 101 V HN 0.753 nan 8.190 nan 0.000 0.425 102 E N 1.733 121.726 120.200 -0.346 0.000 2.360 102 E HA 0.284 4.630 4.350 -0.007 0.000 0.269 102 E C -0.383 176.123 176.600 -0.157 0.000 1.022 102 E CA -0.357 55.796 56.400 -0.411 0.000 0.887 102 E CB 1.245 30.695 29.700 -0.416 0.000 0.990 102 E HN 0.869 nan 8.360 nan 0.000 0.426 103 c N 2.455 120.989 118.600 -0.110 0.000 2.595 103 c HA 0.255 4.821 4.570 -0.007 0.000 0.384 103 c C 1.206 175.322 174.090 0.043 0.000 1.289 103 c CA -0.551 55.784 56.329 0.010 0.000 2.372 103 c CB 0.038 42.594 42.510 0.077 0.000 2.593 103 c HN 0.769 nan 8.230 nan 0.000 0.639 104 T N 0.000 114.586 114.554 0.053 0.000 3.816 104 T HA 0.000 4.346 4.350 -0.007 0.000 0.228 104 T CA 0.000 62.114 62.100 0.024 0.000 1.349 104 T CB 0.000 68.868 68.868 0.001 0.000 0.612 104 T HN 0.000 nan 8.240 nan 0.000 0.658