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 2hiq_1_A DATA FIRST_RESID 9 DATA SEQUENCE ATLLQLHFAF NGPFGDAMAE QLKPLAESIN QEPGFLWKVW TESEKNHEAG DATA SEQUENCE GIYLFTDEKS ALAYLEKHTA RLKNLGVEEV VAKVFDVNEP LSQINQ 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 9 A HA 0.000 nan 4.320 nan 0.000 0.244 9 A C 0.000 177.604 177.584 0.033 0.000 1.274 9 A CA 0.000 52.047 52.037 0.017 0.000 0.836 9 A CB 0.000 18.995 19.000 -0.008 0.000 0.831 10 T N 1.043 115.621 114.554 0.040 0.000 2.841 10 T HA 0.613 4.963 4.350 -0.000 0.000 0.283 10 T C -0.802 173.942 174.700 0.074 0.000 1.000 10 T CA -0.237 61.903 62.100 0.067 0.000 0.977 10 T CB 1.150 70.053 68.868 0.059 0.000 0.979 10 T HN 0.805 nan 8.240 nan 0.000 0.446 11 L N 4.238 125.524 121.223 0.105 0.000 2.307 11 L HA 0.752 5.092 4.340 -0.000 0.000 0.284 11 L C -1.327 175.639 176.870 0.159 0.000 1.023 11 L CA -1.050 53.855 54.840 0.108 0.000 0.810 11 L CB 1.072 43.216 42.059 0.142 0.000 1.231 11 L HN 0.488 nan 8.230 nan 0.000 0.423 12 L N 5.284 126.615 121.223 0.181 0.000 2.313 12 L HA 0.461 4.801 4.340 -0.000 0.000 0.283 12 L C -0.742 176.271 176.870 0.239 0.000 1.013 12 L CA 0.088 55.029 54.840 0.167 0.000 0.816 12 L CB 1.657 43.808 42.059 0.153 0.000 1.236 12 L HN 0.728 nan 8.230 nan 0.000 0.419 13 Q N 4.386 124.305 119.800 0.198 0.000 2.331 13 Q HA 0.741 5.081 4.340 -0.000 0.000 0.267 13 Q C -1.742 174.378 176.000 0.200 0.000 1.006 13 Q CA -0.892 55.052 55.803 0.235 0.000 0.818 13 Q CB 2.494 31.389 28.738 0.260 0.000 1.276 13 Q HN 0.567 nan 8.270 nan 0.000 0.450 14 L N 2.544 123.910 121.223 0.238 0.000 2.434 14 L HA 0.593 4.933 4.340 -0.000 0.000 0.260 14 L C -1.115 175.869 176.870 0.189 0.000 0.983 14 L CA -0.281 54.683 54.840 0.206 0.000 0.820 14 L CB 2.483 44.724 42.059 0.304 0.000 1.361 14 L HN 0.991 nan 8.230 nan 0.000 0.410 15 H N 0.458 119.567 119.070 0.065 0.000 2.990 15 H HA 0.884 5.440 4.556 -0.000 0.000 0.336 15 H C -1.493 173.791 175.328 -0.074 0.000 1.306 15 H CA -1.262 54.661 56.048 -0.208 0.000 1.118 15 H CB 1.496 31.186 29.762 -0.121 0.000 1.856 15 H HN 0.350 nan 8.280 nan 0.000 0.538 16 F N -1.729 118.369 119.950 0.247 0.000 2.807 16 F HA 0.768 5.295 4.527 -0.000 0.000 0.316 16 F C -1.054 174.912 175.800 0.276 0.000 1.162 16 F CA -1.253 56.852 58.000 0.174 0.000 0.910 16 F CB 0.550 39.596 39.000 0.076 0.000 1.314 16 F HN 0.896 nan 8.300 nan 0.000 0.454 17 A N 1.331 124.450 122.820 0.498 0.000 2.511 17 A HA 0.558 4.878 4.320 -0.000 0.000 0.242 17 A C -1.360 176.609 177.584 0.642 0.000 1.069 17 A CA 0.300 52.599 52.037 0.437 0.000 0.763 17 A CB -0.191 18.984 19.000 0.292 0.000 1.001 17 A HN 0.929 nan 8.150 nan 0.000 0.498 18 F N 1.103 121.278 119.950 0.376 0.000 2.615 18 F HA 0.346 4.873 4.527 0.000 0.000 0.312 18 F C 0.067 176.106 175.800 0.398 0.000 1.119 18 F CA -0.864 57.357 58.000 0.367 0.000 0.979 18 F CB 1.786 41.029 39.000 0.405 0.000 1.266 18 F HN 0.687 nan 8.300 nan 0.000 0.444 19 N N 3.021 121.578 118.700 -0.238 0.000 2.273 19 N HA 0.473 5.213 4.740 -0.000 0.000 0.231 19 N C -0.010 175.312 175.510 -0.313 0.000 1.134 19 N CA 0.119 53.155 53.050 -0.022 0.000 0.856 19 N CB 0.775 39.212 38.487 -0.083 0.000 1.068 19 N HN 0.906 nan 8.380 nan 0.000 0.510 20 G N 1.959 110.068 108.800 -1.152 0.000 2.541 20 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.686 20 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.686 20 G C -3.031 171.367 174.900 -0.836 0.000 1.286 20 G CA -1.147 43.234 45.100 -1.198 0.000 0.894 20 G HN -0.060 nan 8.290 nan 0.000 0.575 21 P HA 0.671 nan 4.420 nan 0.000 0.274 21 P C -0.768 176.326 177.300 -0.344 0.000 1.246 21 P CA -0.036 62.912 63.100 -0.252 0.000 0.795 21 P CB 0.554 32.220 31.700 -0.057 0.000 1.006 22 F N -1.228 118.814 119.950 0.153 0.000 2.654 22 F HA 0.579 5.106 4.527 -0.000 0.000 0.334 22 F C 1.456 177.307 175.800 0.084 0.000 1.078 22 F CA 0.515 58.606 58.000 0.151 0.000 0.986 22 F CB 0.779 39.851 39.000 0.121 0.000 1.362 22 F HN 0.705 nan 8.300 nan 0.000 0.498 23 G N 1.062 110.032 108.800 0.284 0.000 2.574 23 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.282 23 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.282 23 G C 0.575 175.519 174.900 0.075 0.000 1.257 23 G CA 0.475 45.660 45.100 0.142 0.000 0.956 23 G HN 0.621 nan 8.290 nan 0.000 0.560 24 D N 0.557 120.985 120.400 0.045 0.000 2.221 24 D HA 0.003 4.643 4.640 -0.000 0.000 0.204 24 D C 2.700 179.007 176.300 0.011 0.000 0.982 24 D CA 1.896 55.904 54.000 0.014 0.000 0.857 24 D CB -0.571 40.235 40.800 0.010 0.000 0.934 24 D HN 0.770 nan 8.370 nan 0.000 0.475 25 A N 0.849 123.689 122.820 0.034 0.000 1.930 25 A HA -0.110 4.210 4.320 -0.000 0.000 0.217 25 A C 2.162 179.756 177.584 0.016 0.000 1.175 25 A CA 1.045 53.098 52.037 0.026 0.000 0.627 25 A CB -0.466 18.558 19.000 0.040 0.000 0.815 25 A HN 0.186 nan 8.150 nan 0.000 0.443 26 M N -0.461 119.158 119.600 0.032 0.000 2.156 26 M HA -0.063 4.417 4.480 -0.000 0.000 0.264 26 M C 2.261 178.524 176.300 -0.061 0.000 1.067 26 M CA 1.485 56.798 55.300 0.023 0.000 1.131 26 M CB -0.225 32.421 32.600 0.077 0.000 1.368 26 M HN 0.411 nan 8.290 nan 0.000 0.416 27 A N 0.160 122.927 122.820 -0.089 0.000 1.933 27 A HA -0.237 4.083 4.320 -0.000 0.000 0.218 27 A C 2.002 179.514 177.584 -0.120 0.000 1.175 27 A CA 2.049 53.989 52.037 -0.162 0.000 0.628 27 A CB -0.888 18.035 19.000 -0.128 0.000 0.814 27 A HN 0.724 nan 8.150 nan 0.000 0.444 28 E N -0.976 119.186 120.200 -0.063 0.000 2.072 28 E HA -0.245 4.105 4.350 -0.000 0.000 0.190 28 E C 2.170 178.751 176.600 -0.032 0.000 0.982 28 E CA 1.402 57.777 56.400 -0.041 0.000 0.803 28 E CB -0.113 29.575 29.700 -0.020 0.000 0.755 28 E HN 0.582 nan 8.360 nan 0.000 0.453 29 Q N 0.483 120.271 119.800 -0.020 0.000 2.083 29 Q HA 0.002 4.342 4.340 -0.000 0.000 0.198 29 Q C 1.822 177.827 176.000 0.007 0.000 0.969 29 Q CA 1.192 56.998 55.803 0.005 0.000 0.838 29 Q CB 0.078 28.833 28.738 0.028 0.000 0.900 29 Q HN 0.325 nan 8.270 nan 0.000 0.436 30 L N 0.328 121.533 121.223 -0.030 0.000 2.653 30 L HA 0.168 4.508 4.340 -0.000 0.000 0.231 30 L C 1.852 178.664 176.870 -0.097 0.000 1.153 30 L CA -0.014 54.806 54.840 -0.032 0.000 0.933 30 L CB -0.171 41.858 42.059 -0.049 0.000 1.175 30 L HN 0.190 nan 8.230 nan 0.000 0.473 31 K N 1.652 121.993 120.400 -0.099 0.000 2.044 31 K HA -0.174 4.146 4.320 -0.000 0.000 0.210 31 K C -0.590 175.998 176.600 -0.019 0.000 1.049 31 K CA 1.614 57.846 56.287 -0.091 0.000 0.927 31 K CB -0.550 31.911 32.500 -0.065 0.000 0.713 31 K HN 0.161 nan 8.250 nan 0.000 0.443 32 P HA -0.155 nan 4.420 nan 0.000 0.217 32 P C 1.269 178.615 177.300 0.078 0.000 1.150 32 P CA 0.834 63.958 63.100 0.041 0.000 0.832 32 P CB 0.023 31.747 31.700 0.040 0.000 0.787 33 L N -0.183 121.107 121.223 0.112 0.000 2.046 33 L HA -0.089 4.251 4.340 -0.000 0.000 0.208 33 L C 2.224 179.240 176.870 0.244 0.000 1.077 33 L CA 2.047 57.005 54.840 0.197 0.000 0.747 33 L CB -1.557 40.676 42.059 0.290 0.000 0.896 33 L HN -0.121 nan 8.230 nan 0.000 0.432 34 A N -0.702 122.260 122.820 0.237 0.000 1.902 34 A HA -0.236 4.084 4.320 -0.000 0.000 0.217 34 A C 2.138 179.816 177.584 0.156 0.000 1.181 34 A CA 1.865 54.081 52.037 0.299 0.000 0.623 34 A CB -0.672 18.372 19.000 0.074 0.000 0.818 34 A HN 0.626 nan 8.150 nan 0.000 0.443 35 E N 0.235 120.490 120.200 0.092 0.000 2.153 35 E HA -0.156 4.194 4.350 -0.000 0.000 0.194 35 E C 2.288 178.926 176.600 0.062 0.000 0.988 35 E CA 1.379 57.820 56.400 0.069 0.000 0.811 35 E CB -0.216 29.513 29.700 0.049 0.000 0.746 35 E HN 0.806 nan 8.360 nan 0.000 0.466 36 S N 0.798 116.539 115.700 0.070 0.000 2.428 36 S HA -0.086 4.384 4.470 -0.000 0.000 0.230 36 S C 2.016 176.629 174.600 0.022 0.000 1.014 36 S CA 0.478 58.713 58.200 0.059 0.000 0.957 36 S CB -0.371 62.877 63.200 0.081 0.000 0.784 36 S HN 0.180 nan 8.310 nan 0.000 0.499 37 I N 2.411 122.962 120.570 -0.032 0.000 2.361 37 I HA -0.140 4.030 4.170 -0.000 0.000 0.251 37 I C 2.013 177.890 176.117 -0.401 0.000 1.133 37 I CA 0.874 62.002 61.300 -0.286 0.000 1.413 37 I CB -0.549 37.174 38.000 -0.461 0.000 1.073 37 I HN 0.293 nan 8.210 nan 0.000 0.424 38 N N 0.642 119.275 118.700 -0.112 0.000 2.443 38 N HA -0.155 4.585 4.740 -0.000 0.000 0.184 38 N C 1.515 177.094 175.510 0.114 0.000 1.037 38 N CA 0.907 54.018 53.050 0.102 0.000 0.896 38 N CB -0.119 38.454 38.487 0.144 0.000 0.959 38 N HN 0.426 nan 8.380 nan 0.000 0.442 39 Q N 0.496 120.330 119.800 0.057 0.000 2.360 39 Q HA 0.095 4.435 4.340 -0.000 0.000 0.202 39 Q C -0.301 175.753 176.000 0.090 0.000 0.915 39 Q CA 0.246 56.094 55.803 0.075 0.000 0.943 39 Q CB 0.373 29.148 28.738 0.061 0.000 1.064 39 Q HN 0.343 nan 8.270 nan 0.000 0.511 40 E N 2.636 122.889 120.200 0.087 0.000 2.289 40 E HA 0.177 4.527 4.350 -0.000 0.000 0.278 40 E C -2.144 174.585 176.600 0.216 0.000 1.032 40 E CA -2.010 54.480 56.400 0.150 0.000 0.854 40 E CB 0.699 30.484 29.700 0.143 0.000 1.046 40 E HN 0.072 nan 8.360 nan 0.000 0.409 41 P HA 0.021 nan 4.420 nan 0.000 0.268 41 P C 0.736 178.189 177.300 0.255 0.000 1.204 41 P CA 0.377 63.582 63.100 0.174 0.000 0.768 41 P CB 0.729 32.499 31.700 0.118 0.000 0.842 42 G N 2.317 111.240 108.800 0.206 0.000 2.205 42 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.261 42 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.261 42 G C -0.105 174.923 174.900 0.212 0.000 0.980 42 G CA -0.088 45.156 45.100 0.240 0.000 0.632 42 G HN 0.572 nan 8.290 nan 0.000 0.533 43 F N 1.719 121.637 119.950 -0.053 0.000 2.495 43 F HA 0.630 5.157 4.527 0.000 0.000 0.365 43 F C 1.250 176.840 175.800 -0.350 0.000 1.090 43 F CA -0.294 57.392 58.000 -0.522 0.000 1.235 43 F CB 0.468 39.216 39.000 -0.421 0.000 1.119 43 F HN -0.029 nan 8.300 nan 0.000 0.562 44 L N 5.308 125.698 121.223 -1.389 0.000 2.453 44 L HA 0.237 4.577 4.340 -0.000 0.000 0.190 44 L C -0.239 175.988 176.870 -1.072 0.000 1.093 44 L CA -0.044 54.226 54.840 -0.950 0.000 0.834 44 L CB 0.031 41.702 42.059 -0.646 0.000 1.090 44 L HN 0.702 nan 8.230 nan 0.000 0.489 45 W N -1.307 119.204 121.300 -1.315 0.000 2.989 45 W HA 0.554 5.214 4.660 -0.000 0.000 0.344 45 W C -1.680 174.605 176.519 -0.390 0.000 1.233 45 W CA -0.743 56.145 57.345 -0.761 0.000 1.187 45 W CB 1.711 30.971 29.460 -0.333 0.000 1.443 45 W HN -0.316 nan 8.180 nan 0.000 0.573 46 K N 1.472 122.142 120.400 0.450 0.000 2.501 46 K HA 0.521 4.841 4.320 -0.000 0.000 0.252 46 K C -2.032 174.704 176.600 0.226 0.000 0.934 46 K CA -0.619 55.770 56.287 0.171 0.000 0.797 46 K CB 3.162 35.468 32.500 -0.323 0.000 1.270 46 K HN 0.424 nan 8.250 nan 0.000 0.431 47 V N 3.926 123.927 119.914 0.144 0.000 2.384 47 V HA 0.340 4.460 4.120 -0.000 0.000 0.287 47 V C -0.891 175.228 176.094 0.043 0.000 1.020 47 V CA -0.775 61.614 62.300 0.148 0.000 0.850 47 V CB 0.820 32.729 31.823 0.143 0.000 0.987 47 V HN 0.640 nan 8.190 nan 0.000 0.436 48 W N 3.592 124.882 121.300 -0.017 0.000 2.311 48 W HA 0.534 5.194 4.660 -0.000 0.000 0.310 48 W C 0.853 177.374 176.519 0.004 0.000 1.274 48 W CA -0.283 57.052 57.345 -0.018 0.000 1.215 48 W CB 1.058 30.514 29.460 -0.007 0.000 1.227 48 W HN 0.629 nan 8.180 nan 0.000 0.523 49 T N 0.528 115.184 114.554 0.169 0.000 2.918 49 T HA 0.824 5.174 4.350 -0.000 0.000 0.286 49 T C -0.610 174.163 174.700 0.122 0.000 1.026 49 T CA -0.959 61.208 62.100 0.112 0.000 1.031 49 T CB 2.166 71.061 68.868 0.044 0.000 1.046 49 T HN 0.548 nan 8.240 nan 0.000 0.479 50 E N 0.004 120.275 120.200 0.119 0.000 2.390 50 E HA 0.576 4.926 4.350 -0.000 0.000 0.280 50 E C -1.478 175.159 176.600 0.061 0.000 0.992 50 E CA -1.202 55.307 56.400 0.182 0.000 0.790 50 E CB 1.649 31.562 29.700 0.356 0.000 1.248 50 E HN 0.513 nan 8.360 nan 0.000 0.447 51 S N 0.836 116.537 115.700 0.002 0.000 2.423 51 S HA 0.096 4.566 4.470 -0.000 0.000 0.213 51 S C 0.192 174.509 174.600 -0.472 0.000 1.131 51 S CA -0.485 57.608 58.200 -0.178 0.000 1.155 51 S CB 0.981 64.120 63.200 -0.101 0.000 1.202 51 S HN 0.714 nan 8.310 nan 0.000 0.441 52 E N 3.420 123.076 120.200 -0.907 0.000 2.110 52 E HA -0.178 4.172 4.350 -0.000 0.000 0.193 52 E C 1.784 177.914 176.600 -0.783 0.000 0.988 52 E CA 1.233 56.782 56.400 -1.418 0.000 0.804 52 E CB 0.008 29.033 29.700 -1.124 0.000 0.745 52 E HN 0.724 nan 8.360 nan 0.000 0.458 53 K N 0.191 120.304 120.400 -0.477 0.000 2.063 53 K HA -0.149 4.171 4.320 -0.000 0.000 0.208 53 K C 1.244 177.675 176.600 -0.281 0.000 1.048 53 K CA 1.719 57.814 56.287 -0.320 0.000 0.928 53 K CB 0.050 32.436 32.500 -0.191 0.000 0.713 53 K HN 0.109 nan 8.250 nan 0.000 0.442 54 N N 0.121 118.695 118.700 -0.209 0.000 2.280 54 N HA -0.026 4.714 4.740 -0.000 0.000 0.192 54 N C -0.846 174.712 175.510 0.080 0.000 1.109 54 N CA 0.186 53.206 53.050 -0.051 0.000 0.855 54 N CB 0.330 38.804 38.487 -0.021 0.000 0.974 54 N HN 0.241 nan 8.380 nan 0.000 0.482 55 H N 0.706 119.804 119.070 0.047 0.000 2.765 55 H HA -0.149 4.407 4.556 -0.000 0.000 0.332 55 H C -0.436 175.073 175.328 0.302 0.000 1.180 55 H CA 0.966 57.145 56.048 0.219 0.000 1.142 55 H CB -1.550 28.321 29.762 0.182 0.000 1.576 55 H HN 0.575 nan 8.280 nan 0.000 0.420 56 E N -1.010 119.417 120.200 0.377 0.000 2.412 56 E HA 0.905 5.255 4.350 -0.000 0.000 0.279 56 E C -1.013 175.734 176.600 0.244 0.000 0.984 56 E CA -0.892 55.689 56.400 0.302 0.000 0.788 56 E CB 2.409 32.193 29.700 0.141 0.000 1.277 56 E HN 0.295 nan 8.360 nan 0.000 0.455 57 A N 0.430 123.193 122.820 -0.095 0.000 2.602 57 A HA 0.996 5.316 4.320 -0.000 0.000 0.290 57 A C -0.357 176.713 177.584 -0.857 0.000 1.114 57 A CA -0.138 51.720 52.037 -0.298 0.000 0.683 57 A CB 1.727 20.532 19.000 -0.326 0.000 1.281 57 A HN 1.099 nan 8.150 nan 0.000 0.416 58 G N -1.634 106.884 108.800 -0.470 0.000 2.392 58 G HA2 0.751 4.711 3.960 -0.000 0.000 0.260 58 G HA3 0.751 4.711 3.960 -0.000 0.000 0.260 58 G C -0.296 174.547 174.900 -0.094 0.000 1.226 58 G CA 0.413 45.313 45.100 -0.333 0.000 0.913 58 G HN 2.319 nan 8.290 nan 0.000 0.483 59 G N -1.113 107.684 108.800 -0.004 0.000 2.579 59 G HA2 0.570 4.530 3.960 -0.000 0.000 0.292 59 G HA3 0.570 4.530 3.960 -0.000 0.000 0.292 59 G C -1.812 173.112 174.900 0.041 0.000 1.484 59 G CA -0.558 44.456 45.100 -0.143 0.000 0.813 59 G HN 0.713 nan 8.290 nan 0.000 0.515 60 I N 1.048 121.605 120.570 -0.021 0.000 2.362 60 I HA 0.440 4.610 4.170 -0.000 0.000 0.289 60 I C -0.919 175.215 176.117 0.028 0.000 0.994 60 I CA -1.152 60.232 61.300 0.140 0.000 1.158 60 I CB 0.858 38.988 38.000 0.216 0.000 1.315 60 I HN 0.452 nan 8.210 nan 0.000 0.451 61 Y N 5.744 126.003 120.300 -0.068 0.000 2.429 61 Y HA 0.547 5.097 4.550 -0.000 0.000 0.342 61 Y C -0.240 175.348 175.900 -0.521 0.000 1.004 61 Y CA -1.090 56.859 58.100 -0.251 0.000 1.075 61 Y CB 2.493 40.924 38.460 -0.048 0.000 1.214 61 Y HN 0.373 nan 8.280 nan 0.000 0.455 62 L N 3.858 124.516 121.223 -0.942 0.000 2.305 62 L HA 0.603 4.943 4.340 -0.000 0.000 0.284 62 L C -1.741 174.648 176.870 -0.801 0.000 1.013 62 L CA -0.521 53.742 54.840 -0.962 0.000 0.819 62 L CB 0.259 41.286 42.059 -1.720 0.000 1.227 62 L HN 0.458 nan 8.230 nan 0.000 0.417 63 F N 1.835 121.602 119.950 -0.305 0.000 2.538 63 F HA 0.340 4.867 4.527 -0.000 0.000 0.325 63 F C 1.562 177.272 175.800 -0.149 0.000 1.066 63 F CA -0.338 57.551 58.000 -0.186 0.000 0.946 63 F CB 2.205 41.149 39.000 -0.093 0.000 1.199 63 F HN 0.539 nan 8.300 nan 0.000 0.473 64 T N -0.210 114.397 114.554 0.087 0.000 2.867 64 T HA -0.073 4.277 4.350 -0.000 0.000 0.268 64 T C -0.025 174.707 174.700 0.054 0.000 1.057 64 T CA 1.542 63.664 62.100 0.037 0.000 1.136 64 T CB -0.569 68.319 68.868 0.034 0.000 0.874 64 T HN 0.718 nan 8.240 nan 0.000 0.466 65 D N -1.192 119.258 120.400 0.083 0.000 2.596 65 D HA 0.160 4.800 4.640 -0.000 0.000 0.262 65 D C 0.479 176.784 176.300 0.008 0.000 1.210 65 D CA -0.610 53.413 54.000 0.038 0.000 0.873 65 D CB 1.300 42.114 40.800 0.022 0.000 1.408 65 D HN 0.149 nan 8.370 nan 0.000 0.441 66 E N 0.541 120.730 120.200 -0.019 0.000 2.106 66 E HA -0.194 4.156 4.350 -0.000 0.000 0.192 66 E C 1.788 178.322 176.600 -0.109 0.000 0.984 66 E CA 0.959 57.323 56.400 -0.061 0.000 0.806 66 E CB 0.180 29.853 29.700 -0.044 0.000 0.750 66 E HN 0.429 nan 8.360 nan 0.000 0.458 67 K N 0.086 120.438 120.400 -0.079 0.000 2.063 67 K HA -0.127 4.193 4.320 -0.000 0.000 0.208 67 K C 2.224 178.743 176.600 -0.135 0.000 1.048 67 K CA 1.672 57.906 56.287 -0.089 0.000 0.928 67 K CB -0.027 32.442 32.500 -0.050 0.000 0.713 67 K HN 0.002 nan 8.250 nan 0.000 0.442 68 S N 0.367 115.988 115.700 -0.131 0.000 2.368 68 S HA -0.129 4.341 4.470 -0.000 0.000 0.225 68 S C 1.980 176.224 174.600 -0.593 0.000 1.030 68 S CA 1.146 59.239 58.200 -0.179 0.000 0.999 68 S CB -0.213 63.004 63.200 0.028 0.000 0.844 68 S HN 0.520 nan 8.310 nan 0.000 0.459 69 A N 1.406 123.769 122.820 -0.760 0.000 1.898 69 A HA 0.049 4.369 4.320 -0.000 0.000 0.216 69 A C 2.095 179.332 177.584 -0.579 0.000 1.181 69 A CA 1.025 52.378 52.037 -1.139 0.000 0.620 69 A CB -0.658 18.011 19.000 -0.551 0.000 0.819 69 A HN 0.447 nan 8.150 nan 0.000 0.442 70 L N -0.841 120.180 121.223 -0.337 0.000 2.093 70 L HA -0.152 4.188 4.340 -0.000 0.000 0.208 70 L C 3.074 179.823 176.870 -0.202 0.000 1.085 70 L CA 0.923 55.629 54.840 -0.222 0.000 0.755 70 L CB -0.566 41.399 42.059 -0.157 0.000 0.904 70 L HN 0.436 nan 8.230 nan 0.000 0.435 71 A N -0.486 122.215 122.820 -0.198 0.000 1.902 71 A HA -0.287 4.033 4.320 -0.000 0.000 0.217 71 A C 2.204 179.697 177.584 -0.152 0.000 1.181 71 A CA 1.585 53.536 52.037 -0.144 0.000 0.623 71 A CB -0.865 18.075 19.000 -0.100 0.000 0.818 71 A HN 0.469 nan 8.150 nan 0.000 0.443 72 Y N -0.041 120.074 120.300 -0.308 0.000 2.200 72 Y HA -0.136 4.414 4.550 0.000 0.000 0.290 72 Y C 2.009 177.779 175.900 -0.217 0.000 1.137 72 Y CA 1.698 59.644 58.100 -0.256 0.000 1.163 72 Y CB -0.301 37.957 38.460 -0.335 0.000 0.988 72 Y HN 0.250 nan 8.280 nan 0.000 0.518 73 L N 0.980 122.058 121.223 -0.242 0.000 2.012 73 L HA -0.209 4.131 4.340 -0.000 0.000 0.210 73 L C 2.335 179.070 176.870 -0.225 0.000 1.073 73 L CA 2.531 57.243 54.840 -0.215 0.000 0.748 73 L CB -1.178 40.790 42.059 -0.152 0.000 0.891 73 L HN 0.446 nan 8.230 nan 0.000 0.431 74 E N -0.606 119.475 120.200 -0.198 0.000 2.051 74 E HA -0.294 4.056 4.350 -0.000 0.000 0.192 74 E C 2.301 178.787 176.600 -0.191 0.000 0.991 74 E CA 1.501 57.801 56.400 -0.167 0.000 0.799 74 E CB -0.210 29.409 29.700 -0.134 0.000 0.748 74 E HN 0.498 nan 8.360 nan 0.000 0.449 75 K N -0.413 119.849 120.400 -0.230 0.000 2.057 75 K HA -0.239 4.080 4.320 -0.000 0.000 0.207 75 K C 2.230 178.676 176.600 -0.257 0.000 1.049 75 K CA 1.763 57.915 56.287 -0.225 0.000 0.931 75 K CB -0.278 32.088 32.500 -0.223 0.000 0.714 75 K HN 0.206 nan 8.250 nan 0.000 0.440 76 H N 0.356 119.093 119.070 -0.554 0.000 2.423 76 H HA -0.009 4.547 4.556 -0.000 0.000 0.297 76 H C 1.615 176.760 175.328 -0.304 0.000 1.075 76 H CA 2.034 57.778 56.048 -0.507 0.000 1.342 76 H CB -0.201 29.093 29.762 -0.779 0.000 1.395 76 H HN 0.173 nan 8.280 nan 0.000 0.530 77 T N -0.074 114.307 114.554 -0.289 0.000 2.746 77 T HA -0.123 4.226 4.350 -0.000 0.000 0.267 77 T C 2.202 176.751 174.700 -0.252 0.000 1.039 77 T CA 1.259 63.195 62.100 -0.273 0.000 1.142 77 T CB -0.566 68.195 68.868 -0.179 0.000 0.866 77 T HN 0.526 nan 8.240 nan 0.000 0.444 78 A N 1.671 124.369 122.820 -0.204 0.000 1.873 78 A HA -0.078 4.242 4.320 -0.000 0.000 0.215 78 A C 2.266 179.748 177.584 -0.170 0.000 1.186 78 A CA 1.849 53.790 52.037 -0.159 0.000 0.616 78 A CB -0.598 18.328 19.000 -0.125 0.000 0.823 78 A HN 0.442 nan 8.150 nan 0.000 0.442 79 R N -0.929 119.457 120.500 -0.190 0.000 2.091 79 R HA -0.132 4.208 4.340 -0.000 0.000 0.238 79 R C 1.748 177.916 176.300 -0.220 0.000 1.136 79 R CA 1.495 57.497 56.100 -0.163 0.000 0.959 79 R CB -0.399 29.835 30.300 -0.109 0.000 0.856 79 R HN 0.342 nan 8.270 nan 0.000 0.437 80 L N 1.589 122.583 121.223 -0.383 0.000 2.187 80 L HA -0.153 4.186 4.340 -0.000 0.000 0.213 80 L C 1.874 178.584 176.870 -0.267 0.000 1.100 80 L CA 1.733 56.310 54.840 -0.438 0.000 0.765 80 L CB -0.592 41.069 42.059 -0.664 0.000 0.904 80 L HN 0.207 nan 8.230 nan 0.000 0.437 81 K N -0.658 119.621 120.400 -0.203 0.000 2.209 81 K HA -0.121 4.199 4.320 -0.000 0.000 0.204 81 K C 1.445 177.991 176.600 -0.091 0.000 1.048 81 K CA 0.960 57.169 56.287 -0.130 0.000 0.940 81 K CB -0.144 32.291 32.500 -0.108 0.000 0.729 81 K HN 0.377 nan 8.250 nan 0.000 0.451 82 N N 0.694 119.342 118.700 -0.087 0.000 2.550 82 N HA -0.061 4.679 4.740 -0.000 0.000 0.186 82 N C 0.869 176.362 175.510 -0.029 0.000 1.110 82 N CA 0.801 53.821 53.050 -0.050 0.000 0.912 82 N CB 0.170 38.634 38.487 -0.039 0.000 0.968 82 N HN 0.113 nan 8.380 nan 0.000 0.448 83 L N -1.150 120.050 121.223 -0.037 0.000 2.769 83 L HA 0.355 4.695 4.340 -0.000 0.000 0.240 83 L C 1.327 178.204 176.870 0.012 0.000 1.163 83 L CA 0.067 54.917 54.840 0.017 0.000 0.962 83 L CB 0.250 42.355 42.059 0.076 0.000 1.258 83 L HN 0.105 nan 8.230 nan 0.000 0.513 84 G N -0.545 108.240 108.800 -0.024 0.000 2.176 84 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.253 84 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.253 84 G C 0.236 175.125 174.900 -0.019 0.000 0.979 84 G CA 0.023 45.112 45.100 -0.019 0.000 0.641 84 G HN 0.085 nan 8.290 nan 0.000 0.530 85 V N 1.011 120.888 119.914 -0.061 0.000 2.405 85 V HA 0.292 4.412 4.120 -0.000 0.000 0.264 85 V C 1.306 177.347 176.094 -0.088 0.000 1.048 85 V CA 0.705 62.953 62.300 -0.087 0.000 0.966 85 V CB 1.243 32.892 31.823 -0.290 0.000 1.015 85 V HN 0.483 nan 8.190 nan 0.000 0.477 86 E N 2.462 122.641 120.200 -0.035 0.000 2.276 86 E HA 0.073 4.423 4.350 -0.000 0.000 0.193 86 E C 0.135 176.714 176.600 -0.035 0.000 0.983 86 E CA 0.376 56.755 56.400 -0.036 0.000 0.861 86 E CB 0.519 30.211 29.700 -0.014 0.000 0.817 86 E HN 0.660 nan 8.360 nan 0.000 0.485 87 E N 0.773 120.967 120.200 -0.009 0.000 2.234 87 E HA 0.352 4.702 4.350 -0.000 0.000 0.266 87 E C -1.077 175.532 176.600 0.016 0.000 0.877 87 E CA -0.584 55.815 56.400 -0.002 0.000 0.758 87 E CB 2.789 32.502 29.700 0.023 0.000 1.170 87 E HN -0.168 nan 8.360 nan 0.000 0.415 88 V N 2.293 122.199 119.914 -0.014 0.000 2.495 88 V HA 0.304 4.424 4.120 -0.000 0.000 0.298 88 V C -0.224 175.843 176.094 -0.045 0.000 1.031 88 V CA -0.884 61.423 62.300 0.012 0.000 0.871 88 V CB 2.093 33.899 31.823 -0.027 0.000 0.988 88 V HN 0.422 nan 8.190 nan 0.000 0.432 89 V N 4.600 124.428 119.914 -0.144 0.000 2.333 89 V HA 0.828 4.948 4.120 -0.000 0.000 0.274 89 V C 0.333 176.315 176.094 -0.186 0.000 1.028 89 V CA -0.092 62.058 62.300 -0.251 0.000 0.851 89 V CB 1.034 32.502 31.823 -0.592 0.000 1.000 89 V HN 1.019 nan 8.190 nan 0.000 0.456 90 A N 5.882 128.652 122.820 -0.083 0.000 2.539 90 A HA 0.920 5.240 4.320 -0.000 0.000 0.296 90 A C -0.818 176.718 177.584 -0.079 0.000 1.073 90 A CA -0.870 51.142 52.037 -0.042 0.000 0.700 90 A CB 1.974 20.958 19.000 -0.027 0.000 1.296 90 A HN 0.659 nan 8.150 nan 0.000 0.405 91 K N 0.619 120.955 120.400 -0.107 0.000 2.464 91 K HA 0.635 4.955 4.320 -0.000 0.000 0.253 91 K C -1.579 174.778 176.600 -0.404 0.000 0.933 91 K CA -0.756 55.335 56.287 -0.325 0.000 0.801 91 K CB 2.656 34.906 32.500 -0.417 0.000 1.271 91 K HN 0.395 nan 8.250 nan 0.000 0.430 92 V N 3.306 122.899 119.914 -0.534 0.000 2.417 92 V HA 0.543 4.663 4.120 -0.000 0.000 0.291 92 V C -0.981 174.821 176.094 -0.486 0.000 1.024 92 V CA -0.660 61.431 62.300 -0.348 0.000 0.861 92 V CB 0.554 32.253 31.823 -0.206 0.000 0.985 92 V HN 0.564 nan 8.190 nan 0.000 0.436 93 F N 1.030 120.992 119.950 0.021 0.000 2.603 93 F HA 0.547 5.074 4.527 -0.000 0.000 0.317 93 F C 0.163 175.973 175.800 0.017 0.000 1.066 93 F CA -1.087 56.926 58.000 0.021 0.000 0.941 93 F CB 1.576 40.595 39.000 0.031 0.000 1.291 93 F HN 0.366 nan 8.300 nan 0.000 0.472 94 D N 0.928 121.480 120.400 0.253 0.000 2.225 94 D HA 0.429 5.069 4.640 -0.000 0.000 0.249 94 D C -0.677 175.691 176.300 0.113 0.000 1.052 94 D CA -0.025 54.054 54.000 0.133 0.000 0.909 94 D CB 2.276 43.132 40.800 0.094 0.000 1.186 94 D HN 0.072 nan 8.370 nan 0.000 0.431 95 V N 2.743 122.703 119.914 0.076 0.000 2.481 95 V HA 0.130 4.250 4.120 -0.000 0.000 0.286 95 V C 0.630 176.748 176.094 0.039 0.000 1.042 95 V CA -0.813 61.522 62.300 0.057 0.000 0.928 95 V CB 1.528 33.386 31.823 0.058 0.000 0.986 95 V HN 0.431 nan 8.190 nan 0.000 0.462 96 N N 3.037 121.752 118.700 0.025 0.000 2.469 96 N HA 0.082 4.822 4.740 -0.000 0.000 0.239 96 N C 0.823 176.347 175.510 0.022 0.000 1.053 96 N CA -0.136 52.925 53.050 0.018 0.000 0.937 96 N CB 1.473 39.963 38.487 0.005 0.000 1.163 96 N HN 0.765 nan 8.380 nan 0.000 0.509 97 E N 5.088 125.303 120.200 0.025 0.000 2.031 97 E HA -0.057 4.293 4.350 -0.000 0.000 0.193 97 E C -1.071 175.541 176.600 0.020 0.000 0.994 97 E CA 1.600 58.015 56.400 0.026 0.000 0.800 97 E CB -0.720 28.995 29.700 0.024 0.000 0.752 97 E HN 0.514 nan 8.360 nan 0.000 0.447 98 P HA -0.178 nan 4.420 nan 0.000 0.214 98 P C 1.307 178.612 177.300 0.008 0.000 1.163 98 P CA 1.449 64.555 63.100 0.009 0.000 0.889 98 P CB -0.082 31.622 31.700 0.007 0.000 0.790 99 L N -1.330 119.897 121.223 0.007 0.000 2.056 99 L HA -0.137 4.203 4.340 -0.000 0.000 0.207 99 L C 2.391 179.265 176.870 0.007 0.000 1.078 99 L CA 1.493 56.335 54.840 0.003 0.000 0.749 99 L CB -1.036 41.022 42.059 -0.001 0.000 0.901 99 L HN -0.021 nan 8.230 nan 0.000 0.433 100 S N -0.716 114.993 115.700 0.015 0.000 2.382 100 S HA -0.219 4.251 4.470 -0.000 0.000 0.228 100 S C 1.946 176.557 174.600 0.018 0.000 1.027 100 S CA 1.103 59.317 58.200 0.024 0.000 0.991 100 S CB -0.172 63.056 63.200 0.045 0.000 0.823 100 S HN 0.421 nan 8.310 nan 0.000 0.469 101 Q N 0.323 120.132 119.800 0.016 0.000 2.124 101 Q HA 0.006 4.346 4.340 -0.000 0.000 0.202 101 Q C 2.030 178.031 176.000 0.001 0.000 0.977 101 Q CA 1.027 56.836 55.803 0.009 0.000 0.850 101 Q CB -0.238 28.506 28.738 0.009 0.000 0.901 101 Q HN 0.542 nan 8.270 nan 0.000 0.429 102 I N 0.871 121.441 120.570 0.001 0.000 2.315 102 I HA -0.217 3.953 4.170 -0.000 0.000 0.248 102 I C 0.857 176.970 176.117 -0.007 0.000 1.117 102 I CA 0.723 62.020 61.300 -0.003 0.000 1.404 102 I CB -0.105 37.893 38.000 -0.003 0.000 1.071 102 I HN 0.135 nan 8.210 nan 0.000 0.419 103 N N 1.840 120.537 118.700 -0.006 0.000 2.455 103 N HA 0.191 4.931 4.740 -0.000 0.000 0.258 103 N C -0.290 175.211 175.510 -0.016 0.000 1.158 103 N CA 0.212 53.256 53.050 -0.010 0.000 0.893 103 N CB 0.643 39.125 38.487 -0.008 0.000 1.173 103 N HN 0.505 nan 8.380 nan 0.000 0.503 104 Q N 0.000 119.789 119.800 -0.019 0.000 2.315 104 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 104 Q CA 0.000 55.784 55.803 -0.031 0.000 1.022 104 Q CB 0.000 28.722 28.738 -0.027 0.000 1.108 104 Q HN 0.000 nan 8.270 nan 0.000 0.481