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 1fgb_1_F DATA FIRST_RESID 1 DATA SEQUENCE TPQNITDLcA EYHNTQIHTL NDKIFSYTES LAGKREMAII TFKNGATFQV DATA SEQUENCE EVPGSQHIDS QKKAIERMKD TLRIAYLTEA KVEKLcVWNN KTPHAIAAIS DATA SEQUENCE MAN 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.705 174.700 0.009 0.000 1.109 1 T CA 0.000 62.105 62.100 0.009 0.000 1.349 1 T CB 0.000 68.877 68.868 0.015 0.000 0.612 2 P HA 0.263 nan 4.420 nan 0.000 0.268 2 P C -0.413 176.895 177.300 0.013 0.000 1.205 2 P CA -0.205 62.903 63.100 0.014 0.000 0.771 2 P CB 0.491 32.206 31.700 0.026 0.000 0.858 3 Q N 1.160 120.965 119.800 0.008 0.000 2.157 3 Q HA 0.218 5.063 4.340 0.842 0.000 0.229 3 Q C -0.445 175.557 176.000 0.003 0.000 0.827 3 Q CA -0.639 55.167 55.803 0.006 0.000 1.055 3 Q CB -0.132 28.608 28.738 0.004 0.000 1.157 3 Q HN 0.645 nan 8.270 nan 0.000 0.482 4 N N -1.662 117.040 118.700 0.003 0.000 3.185 4 N HA 0.169 5.414 4.740 0.842 0.000 0.238 4 N C -0.458 175.050 175.510 -0.003 0.000 1.451 4 N CA -0.834 52.215 53.050 -0.002 0.000 0.888 4 N CB 0.195 38.678 38.487 -0.006 0.000 1.413 4 N HN -0.001 nan 8.380 nan 0.000 0.511 5 I N -0.318 120.244 120.570 -0.013 0.000 2.546 5 I HA -0.140 4.535 4.170 0.842 0.000 0.255 5 I C 0.910 177.014 176.117 -0.022 0.000 1.163 5 I CA 1.265 62.552 61.300 -0.022 0.000 1.457 5 I CB -0.144 37.834 38.000 -0.037 0.000 1.092 5 I HN 0.753 nan 8.210 nan 0.000 0.434 6 T N 0.629 115.171 114.554 -0.020 0.000 2.674 6 T HA -0.165 4.690 4.350 0.842 0.000 0.265 6 T C 1.382 176.079 174.700 -0.006 0.000 1.039 6 T CA 1.709 63.797 62.100 -0.019 0.000 1.150 6 T CB -0.323 68.532 68.868 -0.021 0.000 0.864 6 T HN 0.349 nan 8.240 nan 0.000 0.427 7 D N 1.021 121.421 120.400 -0.000 0.000 2.144 7 D HA -0.011 5.134 4.640 0.842 0.000 0.199 7 D C 2.020 178.333 176.300 0.022 0.000 0.984 7 D CA 0.461 54.464 54.000 0.005 0.000 0.834 7 D CB -0.508 40.293 40.800 0.002 0.000 0.955 7 D HN 0.250 nan 8.370 nan 0.000 0.465 8 L N -0.061 121.185 121.223 0.038 0.000 2.056 8 L HA -0.145 4.700 4.340 0.842 0.000 0.207 8 L C 2.372 179.336 176.870 0.156 0.000 1.078 8 L CA 1.114 56.012 54.840 0.096 0.000 0.749 8 L CB -0.231 41.879 42.059 0.086 0.000 0.901 8 L HN 0.110 nan 8.230 nan 0.000 0.433 9 c N 0.268 118.903 118.600 0.058 0.000 2.393 9 c HA -0.233 4.842 4.570 0.842 0.000 0.276 9 c C 3.065 177.221 174.090 0.110 0.000 1.215 9 c CA 1.122 57.469 56.329 0.031 0.000 1.743 9 c CB -1.081 41.397 42.510 -0.053 0.000 2.044 9 c HN 0.707 nan 8.230 nan 0.000 0.464 10 A N -0.650 122.209 122.820 0.064 0.000 2.131 10 A HA -0.199 4.626 4.320 0.842 0.000 0.220 10 A C 1.925 179.525 177.584 0.027 0.000 1.158 10 A CA 1.781 53.844 52.037 0.043 0.000 0.665 10 A CB -0.629 18.379 19.000 0.013 0.000 0.795 10 A HN 0.827 nan 8.150 nan 0.000 0.460 11 E N -1.891 118.309 120.200 0.000 0.000 2.358 11 E HA -0.002 4.853 4.350 0.842 0.000 0.195 11 E C -0.533 175.839 176.600 -0.380 0.000 1.010 11 E CA 0.146 56.416 56.400 -0.218 0.000 0.856 11 E CB 0.035 29.507 29.700 -0.380 0.000 0.795 11 E HN 0.780 nan 8.360 nan 0.000 0.504 12 Y N -0.851 119.478 120.300 0.049 0.000 2.453 12 Y HA 0.163 5.218 4.550 0.842 0.000 0.326 12 Y C 1.123 177.098 175.900 0.125 0.000 1.186 12 Y CA -0.637 57.521 58.100 0.096 0.000 1.200 12 Y CB 0.775 39.288 38.460 0.088 0.000 1.247 12 Y HN 0.011 nan 8.280 nan 0.000 0.482 13 H N -1.788 117.433 119.070 0.252 0.000 2.622 13 H HA 0.333 5.394 4.556 0.841 0.000 0.269 13 H C -0.718 174.723 175.328 0.187 0.000 0.977 13 H CA 0.046 56.193 56.048 0.165 0.000 1.179 13 H CB 0.165 29.992 29.762 0.108 0.000 1.458 13 H HN 0.585 nan 8.280 nan 0.000 0.531 14 N N 0.460 119.233 118.700 0.122 0.000 2.696 14 N HA 0.221 5.466 4.740 0.842 0.000 0.308 14 N C -1.339 174.270 175.510 0.166 0.000 1.915 14 N CA -0.145 53.005 53.050 0.166 0.000 0.906 14 N CB 1.337 39.892 38.487 0.113 0.000 1.284 14 N HN 0.155 nan 8.380 nan 0.000 0.488 15 T N 0.397 114.989 114.554 0.064 0.000 2.930 15 T HA 0.627 5.482 4.350 0.842 0.000 0.290 15 T C -1.343 173.319 174.700 -0.065 0.000 1.052 15 T CA -0.505 61.552 62.100 -0.072 0.000 1.017 15 T CB 1.755 70.571 68.868 -0.086 0.000 1.137 15 T HN 0.390 nan 8.240 nan 0.000 0.511 16 Q N 0.924 120.651 119.800 -0.122 0.000 2.646 16 Q HA 0.419 5.264 4.340 0.842 0.000 0.260 16 Q C -1.928 173.988 176.000 -0.140 0.000 0.975 16 Q CA -0.882 54.846 55.803 -0.125 0.000 0.936 16 Q CB 0.580 29.237 28.738 -0.134 0.000 1.591 16 Q HN 0.399 nan 8.270 nan 0.000 0.412 17 I N 2.747 123.217 120.570 -0.167 0.000 2.428 17 I HA 0.329 5.004 4.170 0.842 0.000 0.289 17 I C -0.089 175.840 176.117 -0.312 0.000 1.019 17 I CA -0.240 60.966 61.300 -0.157 0.000 1.351 17 I CB 0.843 38.771 38.000 -0.119 0.000 1.412 17 I HN 0.703 nan 8.210 nan 0.000 0.513 18 H N 3.211 122.218 119.070 -0.104 0.000 2.505 18 H HA 0.216 4.876 4.556 0.174 0.000 0.338 18 H C -0.189 175.058 175.328 -0.136 0.000 1.057 18 H CA -0.449 55.544 56.048 -0.091 0.000 1.202 18 H CB 2.337 32.050 29.762 -0.081 0.000 1.466 18 H HN 0.455 nan 8.280 nan 0.000 0.499 19 T N 4.556 119.084 114.554 -0.044 0.000 2.753 19 T HA 0.189 5.044 4.350 0.842 0.000 0.297 19 T C 0.836 175.493 174.700 -0.072 0.000 0.981 19 T CA -0.709 61.354 62.100 -0.061 0.000 0.956 19 T CB 0.054 68.888 68.868 -0.055 0.000 0.936 19 T HN 0.342 nan 8.240 nan 0.000 0.463 20 L N 3.714 124.863 121.223 -0.124 0.000 2.262 20 L HA 0.298 5.143 4.340 0.842 0.000 0.197 20 L C 1.237 178.071 176.870 -0.059 0.000 1.073 20 L CA 0.782 55.516 54.840 -0.176 0.000 0.800 20 L CB -1.377 40.399 42.059 -0.473 0.000 0.987 20 L HN 0.804 nan 8.230 nan 0.000 0.470 21 N N 1.806 120.492 118.700 -0.023 0.000 2.714 21 N HA -0.209 5.036 4.740 0.842 0.000 0.253 21 N C -0.440 175.106 175.510 0.060 0.000 1.024 21 N CA 0.910 53.971 53.050 0.018 0.000 0.726 21 N CB -1.037 37.456 38.487 0.010 0.000 0.908 21 N HN 0.468 nan 8.380 nan 0.000 0.542 22 D N -0.235 120.233 120.400 0.113 0.000 2.683 22 D HA 0.209 5.354 4.640 0.842 0.000 0.246 22 D C -1.009 175.469 176.300 0.297 0.000 1.238 22 D CA -0.710 53.403 54.000 0.190 0.000 0.759 22 D CB 1.109 42.039 40.800 0.217 0.000 1.349 22 D HN 0.236 nan 8.370 nan 0.000 0.426 23 K N 1.413 121.952 120.400 0.231 0.000 2.202 23 K HA 0.514 5.339 4.320 0.842 0.000 0.264 23 K C 0.114 176.806 176.600 0.153 0.000 1.010 23 K CA -0.600 55.787 56.287 0.168 0.000 0.940 23 K CB 0.815 33.353 32.500 0.065 0.000 0.983 23 K HN 0.383 nan 8.250 nan 0.000 0.475 24 I N 2.840 123.410 120.570 0.001 0.000 2.618 24 I HA -0.029 4.646 4.170 0.842 0.000 0.284 24 I C 0.858 177.009 176.117 0.057 0.000 1.146 24 I CA -0.298 60.863 61.300 -0.232 0.000 1.425 24 I CB 0.080 37.989 38.000 -0.151 0.000 1.383 24 I HN 0.722 nan 8.210 nan 0.000 0.562 25 F N 5.396 125.281 119.950 -0.109 0.000 2.270 25 F HA 0.007 5.039 4.527 0.841 0.000 0.295 25 F C 1.271 177.175 175.800 0.173 0.000 1.087 25 F CA 0.572 58.611 58.000 0.065 0.000 1.365 25 F CB 0.341 39.359 39.000 0.031 0.000 1.056 25 F HN 0.569 nan 8.300 nan 0.000 0.506 26 S N -1.260 114.411 115.700 -0.048 0.000 2.564 26 S HA 0.436 5.411 4.470 0.842 0.000 0.274 26 S C -1.648 172.776 174.600 -0.294 0.000 1.124 26 S CA -0.559 57.495 58.200 -0.243 0.000 0.869 26 S CB 1.695 64.825 63.200 -0.116 0.000 1.105 26 S HN 0.246 nan 8.310 nan 0.000 0.472 27 Y N 1.251 121.144 120.300 -0.679 0.000 2.329 27 Y HA 0.603 5.659 4.550 0.842 0.000 0.328 27 Y C -1.022 174.674 175.900 -0.341 0.000 0.992 27 Y CA -0.157 57.615 58.100 -0.547 0.000 1.151 27 Y CB 1.943 39.898 38.460 -0.841 0.000 1.150 27 Y HN 0.868 nan 8.280 nan 0.000 0.450 28 T N 6.270 120.378 114.554 -0.742 0.000 2.807 28 T HA 0.384 5.240 4.350 0.842 0.000 0.279 28 T C -1.297 173.042 174.700 -0.602 0.000 0.993 28 T CA -0.752 61.064 62.100 -0.473 0.000 0.970 28 T CB 1.522 70.239 68.868 -0.253 0.000 0.950 28 T HN 0.686 nan 8.240 nan 0.000 0.441 29 E N 1.430 121.453 120.200 -0.295 0.000 2.293 29 E HA 0.595 5.450 4.350 0.842 0.000 0.270 29 E C -1.434 175.129 176.600 -0.061 0.000 0.879 29 E CA -0.599 55.712 56.400 -0.149 0.000 0.756 29 E CB 1.720 31.476 29.700 0.093 0.000 1.208 29 E HN 0.555 nan 8.360 nan 0.000 0.428 30 S N 4.035 119.708 115.700 -0.046 0.000 2.541 30 S HA 0.352 5.327 4.470 0.842 0.000 0.280 30 S C -0.022 174.570 174.600 -0.013 0.000 1.112 30 S CA -0.813 57.370 58.200 -0.028 0.000 0.925 30 S CB 1.024 64.200 63.200 -0.039 0.000 1.067 30 S HN 0.549 nan 8.310 nan 0.000 0.479 31 L N 1.927 123.146 121.223 -0.007 0.000 2.766 31 L HA 0.612 5.457 4.340 0.842 0.000 0.242 31 L C 0.706 177.573 176.870 -0.005 0.000 1.136 31 L CA -0.176 54.662 54.840 -0.003 0.000 0.933 31 L CB -1.185 40.875 42.059 0.002 0.000 1.241 31 L HN 0.672 nan 8.230 nan 0.000 0.522 32 A N 1.555 124.370 122.820 -0.008 0.000 2.584 32 A HA 0.396 5.221 4.320 0.842 0.000 0.239 32 A C 1.061 178.641 177.584 -0.006 0.000 1.043 32 A CA 0.662 52.694 52.037 -0.008 0.000 0.756 32 A CB -0.376 18.617 19.000 -0.012 0.000 0.963 32 A HN 0.555 nan 8.150 nan 0.000 0.511 33 G N 0.961 109.758 108.800 -0.005 0.000 2.340 33 G HA2 0.389 4.854 3.960 0.842 0.000 0.245 33 G HA3 0.389 4.854 3.960 0.842 0.000 0.245 33 G C 0.583 175.481 174.900 -0.003 0.000 1.294 33 G CA 0.311 45.409 45.100 -0.003 0.000 0.896 33 G HN 1.073 nan 8.290 nan 0.000 0.522 34 K N -0.508 119.891 120.400 -0.002 0.000 3.547 34 K HA -0.182 4.643 4.320 0.842 0.000 0.309 34 K C 1.107 177.706 176.600 -0.001 0.000 1.324 34 K CA 1.436 57.723 56.287 -0.000 0.000 0.988 34 K CB -0.513 31.986 32.500 -0.002 0.000 1.261 34 K HN 0.469 nan 8.250 nan 0.000 0.444 35 R N 0.914 121.412 120.500 -0.004 0.000 2.648 35 R HA 0.136 4.981 4.340 0.842 0.000 0.341 35 R C -1.555 174.739 176.300 -0.009 0.000 1.154 35 R CA -0.248 55.848 56.100 -0.007 0.000 1.228 35 R CB 0.582 30.875 30.300 -0.011 0.000 1.311 35 R HN 0.027 nan 8.270 nan 0.000 0.659 36 E N 2.001 122.199 120.200 -0.005 0.000 1.861 36 E HA 0.241 5.096 4.350 0.842 0.000 0.263 36 E C 0.123 176.718 176.600 -0.008 0.000 1.137 36 E CA 0.126 56.523 56.400 -0.005 0.000 0.944 36 E CB 0.230 29.929 29.700 -0.002 0.000 1.092 36 E HN 0.419 nan 8.360 nan 0.000 0.420 37 M N -0.742 118.847 119.600 -0.018 0.000 3.517 37 M HA 0.873 5.858 4.480 0.842 0.000 0.293 37 M C -1.482 174.780 176.300 -0.064 0.000 1.404 37 M CA -1.293 53.992 55.300 -0.025 0.000 0.837 37 M CB 1.452 34.042 32.600 -0.017 0.000 1.756 37 M HN 0.101 nan 8.290 nan 0.000 0.474 38 A N 1.002 123.773 122.820 -0.081 0.000 2.498 38 A HA 0.877 5.702 4.320 0.842 0.000 0.298 38 A C -1.533 175.964 177.584 -0.145 0.000 1.075 38 A CA -0.681 51.243 52.037 -0.189 0.000 0.714 38 A CB 1.710 20.559 19.000 -0.251 0.000 1.299 38 A HN 0.648 nan 8.150 nan 0.000 0.407 39 I N 1.938 122.367 120.570 -0.235 0.000 2.533 39 I HA 0.528 5.203 4.170 0.842 0.000 0.290 39 I C -0.239 175.771 176.117 -0.179 0.000 1.056 39 I CA -0.766 60.454 61.300 -0.133 0.000 1.057 39 I CB 1.087 39.028 38.000 -0.099 0.000 1.240 39 I HN 0.763 nan 8.210 nan 0.000 0.423 40 I N 1.374 121.935 120.570 -0.015 0.000 2.797 40 I HA 0.895 5.570 4.170 0.842 0.000 0.307 40 I C -0.265 175.917 176.117 0.107 0.000 1.033 40 I CA -0.355 60.945 61.300 -0.001 0.000 1.071 40 I CB 2.518 40.522 38.000 0.006 0.000 1.255 40 I HN 0.431 nan 8.210 nan 0.000 0.445 41 T N 2.852 117.397 114.554 -0.016 0.000 2.900 41 T HA 0.650 5.505 4.350 0.842 0.000 0.303 41 T C -1.109 173.457 174.700 -0.222 0.000 1.142 41 T CA -0.277 61.868 62.100 0.076 0.000 1.007 41 T CB 1.299 70.261 68.868 0.156 0.000 1.156 41 T HN 0.386 nan 8.240 nan 0.000 0.490 42 F N 1.326 121.434 119.950 0.264 0.000 2.523 42 F HA 0.427 5.479 4.527 0.874 0.000 0.329 42 F C 1.689 177.508 175.800 0.031 0.000 1.061 42 F CA -1.393 56.740 58.000 0.221 0.000 0.967 42 F CB 1.196 40.318 39.000 0.202 0.000 1.218 42 F HN 0.613 nan 8.300 nan 0.000 0.480 43 K N 0.090 120.541 120.400 0.084 0.000 2.089 43 K HA -0.270 4.555 4.320 0.842 0.000 0.210 43 K C 0.760 177.165 176.600 -0.326 0.000 1.048 43 K CA 2.647 58.704 56.287 -0.383 0.000 0.926 43 K CB -0.550 31.843 32.500 -0.178 0.000 0.714 43 K HN 0.667 nan 8.250 nan 0.000 0.448 44 N N -0.633 118.017 118.700 -0.084 0.000 2.446 44 N HA 0.062 5.307 4.740 0.842 0.000 0.179 44 N C 0.805 176.281 175.510 -0.058 0.000 1.054 44 N CA 0.461 53.471 53.050 -0.066 0.000 0.905 44 N CB 0.650 39.132 38.487 -0.008 0.000 0.973 44 N HN 0.564 nan 8.380 nan 0.000 0.448 45 G N -0.304 108.482 108.800 -0.023 0.000 2.672 45 G HA2 -0.113 4.352 3.960 0.842 0.000 0.197 45 G HA3 -0.113 4.352 3.960 0.842 0.000 0.197 45 G C 0.070 174.971 174.900 0.001 0.000 0.995 45 G CA -0.195 44.894 45.100 -0.019 0.000 0.754 45 G HN 0.390 nan 8.290 nan 0.000 0.505 46 A N 0.896 123.752 122.820 0.060 0.000 2.566 46 A HA 0.536 5.361 4.320 0.842 0.000 0.245 46 A C 0.532 178.088 177.584 -0.047 0.000 1.056 46 A CA 1.645 53.647 52.037 -0.058 0.000 0.757 46 A CB 0.041 19.148 19.000 0.179 0.000 0.979 46 A HN 0.767 nan 8.150 nan 0.000 0.508 47 T N 2.852 117.115 114.554 -0.485 0.000 2.848 47 T HA 0.677 5.532 4.350 0.842 0.000 0.285 47 T C -0.944 173.359 174.700 -0.662 0.000 0.995 47 T CA 0.003 61.909 62.100 -0.324 0.000 0.970 47 T CB 0.555 69.299 68.868 -0.207 0.000 0.976 47 T HN 0.406 nan 8.240 nan 0.000 0.441 48 F N 1.392 121.381 119.950 0.065 0.000 2.601 48 F HA 0.564 5.519 4.527 0.713 0.000 0.309 48 F C -0.079 175.745 175.800 0.041 0.000 1.089 48 F CA -1.201 56.843 58.000 0.072 0.000 0.940 48 F CB 1.911 40.974 39.000 0.105 0.000 1.273 48 F HN 0.480 nan 8.300 nan 0.000 0.450 49 Q N 0.759 120.700 119.800 0.236 0.000 2.348 49 Q HA 0.839 5.684 4.340 0.842 0.000 0.271 49 Q C -1.963 174.130 176.000 0.155 0.000 1.067 49 Q CA -1.066 54.817 55.803 0.134 0.000 0.839 49 Q CB 2.625 31.416 28.738 0.088 0.000 1.354 49 Q HN 0.517 nan 8.270 nan 0.000 0.447 50 V N 2.021 121.994 119.914 0.098 0.000 2.347 50 V HA 0.249 4.874 4.120 0.842 0.000 0.280 50 V C -0.023 176.112 176.094 0.067 0.000 1.021 50 V CA -0.693 61.661 62.300 0.090 0.000 0.847 50 V CB 0.838 32.697 31.823 0.060 0.000 0.990 50 V HN 0.823 nan 8.190 nan 0.000 0.444 51 E N 2.304 122.559 120.200 0.091 0.000 2.425 51 E HA 0.217 5.072 4.350 0.842 0.000 0.258 51 E C -0.510 176.113 176.600 0.039 0.000 1.151 51 E CA -0.377 56.074 56.400 0.085 0.000 0.958 51 E CB 1.037 30.839 29.700 0.171 0.000 0.968 51 E HN 0.524 nan 8.360 nan 0.000 0.451 52 V N 3.822 123.766 119.914 0.050 0.000 2.488 52 V HA 0.128 4.753 4.120 0.842 0.000 0.277 52 V C -1.857 174.273 176.094 0.060 0.000 1.046 52 V CA -1.417 60.901 62.300 0.030 0.000 0.986 52 V CB 0.426 32.264 31.823 0.025 0.000 0.989 52 V HN 0.586 nan 8.190 nan 0.000 0.475 53 P HA 0.361 nan 4.420 nan 0.000 0.275 53 P C 0.111 177.446 177.300 0.058 0.000 1.276 53 P CA 0.447 63.516 63.100 -0.051 0.000 0.782 53 P CB 1.492 33.139 31.700 -0.089 0.000 0.851 54 G N 1.344 110.253 108.800 0.182 0.000 3.111 54 G HA2 0.242 4.707 3.960 0.842 0.000 0.158 54 G HA3 0.242 4.707 3.960 0.842 0.000 0.158 54 G C 0.343 175.322 174.900 0.132 0.000 1.161 54 G CA 0.151 45.333 45.100 0.137 0.000 1.025 54 G HN 0.367 nan 8.290 nan 0.000 0.619 55 S N -0.286 115.425 115.700 0.019 0.000 2.505 55 S HA -0.035 4.940 4.470 0.842 0.000 0.216 55 S C 2.040 176.605 174.600 -0.058 0.000 1.018 55 S CA 1.161 59.357 58.200 -0.007 0.000 0.911 55 S CB -0.257 62.934 63.200 -0.016 0.000 0.818 55 S HN 0.603 nan 8.310 nan 0.000 0.497 56 Q N 0.951 120.646 119.800 -0.176 0.000 2.468 56 Q HA -0.188 4.657 4.340 0.842 0.000 0.216 56 Q C -0.198 175.582 176.000 -0.367 0.000 0.991 56 Q CA 1.163 56.789 55.803 -0.295 0.000 0.900 56 Q CB -0.969 27.517 28.738 -0.419 0.000 0.930 56 Q HN 0.656 nan 8.270 nan 0.000 0.473 57 H N 0.546 119.560 119.070 -0.093 0.000 2.505 57 H HA 0.155 5.214 4.556 0.839 0.000 0.355 57 H C 1.357 176.662 175.328 -0.038 0.000 1.179 57 H CA 0.143 56.146 56.048 -0.075 0.000 1.343 57 H CB 1.038 30.763 29.762 -0.060 0.000 1.501 57 H HN 0.263 nan 8.280 nan 0.000 0.569 58 I N -2.657 117.989 120.570 0.126 0.000 3.941 58 I HA 0.136 4.811 4.170 0.842 0.000 0.321 58 I C 0.894 177.049 176.117 0.064 0.000 1.284 58 I CA 0.500 61.845 61.300 0.075 0.000 1.226 58 I CB 0.336 38.373 38.000 0.062 0.000 1.045 58 I HN 0.557 nan 8.210 nan 0.000 0.420 59 D N 0.505 120.940 120.400 0.058 0.000 2.125 59 D HA -0.255 4.890 4.640 0.842 0.000 0.249 59 D C 1.710 178.027 176.300 0.027 0.000 0.851 59 D CA 1.384 55.405 54.000 0.035 0.000 1.521 59 D CB -1.330 39.489 40.800 0.032 0.000 1.397 59 D HN 0.418 nan 8.370 nan 0.000 0.720 60 S N 1.087 116.809 115.700 0.036 0.000 2.383 60 S HA -0.217 4.758 4.470 0.842 0.000 0.229 60 S C 1.925 176.543 174.600 0.031 0.000 1.030 60 S CA 1.990 60.211 58.200 0.035 0.000 1.002 60 S CB -0.400 62.828 63.200 0.047 0.000 0.829 60 S HN 0.468 nan 8.310 nan 0.000 0.467 61 Q N 1.382 121.205 119.800 0.038 0.000 2.084 61 Q HA -0.109 4.736 4.340 0.842 0.000 0.202 61 Q C 2.149 178.126 176.000 -0.037 0.000 0.978 61 Q CA 1.425 57.241 55.803 0.022 0.000 0.844 61 Q CB -0.127 28.645 28.738 0.056 0.000 0.898 61 Q HN 0.586 nan 8.270 nan 0.000 0.426 62 K N 0.430 120.808 120.400 -0.036 0.000 2.044 62 K HA -0.224 4.601 4.320 0.842 0.000 0.210 62 K C 2.044 178.617 176.600 -0.045 0.000 1.049 62 K CA 1.976 58.226 56.287 -0.061 0.000 0.927 62 K CB -0.158 32.327 32.500 -0.025 0.000 0.713 62 K HN 0.288 nan 8.250 nan 0.000 0.443 63 K N 0.561 120.950 120.400 -0.019 0.000 2.057 63 K HA -0.023 4.802 4.320 0.842 0.000 0.206 63 K C 2.290 178.885 176.600 -0.009 0.000 1.050 63 K CA 1.285 57.566 56.287 -0.010 0.000 0.935 63 K CB -0.329 32.171 32.500 0.000 0.000 0.715 63 K HN 0.042 nan 8.250 nan 0.000 0.439 64 A N 2.091 124.908 122.820 -0.006 0.000 1.978 64 A HA -0.111 4.714 4.320 0.842 0.000 0.220 64 A C 2.188 179.769 177.584 -0.005 0.000 1.170 64 A CA 1.251 53.290 52.037 0.003 0.000 0.636 64 A CB -0.725 18.285 19.000 0.016 0.000 0.810 64 A HN 0.307 nan 8.150 nan 0.000 0.448 65 I N -0.485 120.066 120.570 -0.033 0.000 2.315 65 I HA -0.199 4.477 4.170 0.842 0.000 0.248 65 I C 2.361 178.469 176.117 -0.013 0.000 1.117 65 I CA 1.127 62.402 61.300 -0.041 0.000 1.404 65 I CB -0.432 37.495 38.000 -0.122 0.000 1.071 65 I HN 0.305 nan 8.210 nan 0.000 0.419 66 E N 0.759 120.951 120.200 -0.014 0.000 2.077 66 E HA -0.250 4.605 4.350 0.842 0.000 0.193 66 E C 2.156 178.764 176.600 0.014 0.000 0.989 66 E CA 1.124 57.525 56.400 0.001 0.000 0.800 66 E CB -0.425 29.274 29.700 -0.002 0.000 0.746 66 E HN 0.474 nan 8.360 nan 0.000 0.452 67 R N 0.240 120.748 120.500 0.012 0.000 2.115 67 R HA -0.063 4.782 4.340 0.842 0.000 0.226 67 R C 2.259 178.574 176.300 0.026 0.000 1.100 67 R CA 1.170 57.280 56.100 0.017 0.000 0.980 67 R CB -0.166 30.142 30.300 0.013 0.000 0.875 67 R HN 0.065 nan 8.270 nan 0.000 0.445 68 M N 1.282 120.898 119.600 0.027 0.000 2.159 68 M HA -0.094 4.891 4.480 0.842 0.000 0.263 68 M C 1.567 177.903 176.300 0.060 0.000 1.063 68 M CA 1.802 57.124 55.300 0.038 0.000 1.110 68 M CB 0.091 32.712 32.600 0.036 0.000 1.374 68 M HN 0.014 nan 8.290 nan 0.000 0.411 69 K N -0.169 120.267 120.400 0.061 0.000 2.057 69 K HA -0.140 4.685 4.320 0.842 0.000 0.207 69 K C 1.637 178.304 176.600 0.112 0.000 1.049 69 K CA 1.507 57.853 56.287 0.098 0.000 0.931 69 K CB -0.356 32.192 32.500 0.079 0.000 0.714 69 K HN 0.388 nan 8.250 nan 0.000 0.440 70 D N 0.224 120.662 120.400 0.063 0.000 2.117 70 D HA -0.101 5.044 4.640 0.842 0.000 0.198 70 D C 1.865 178.182 176.300 0.028 0.000 0.982 70 D CA 1.331 55.352 54.000 0.035 0.000 0.828 70 D CB -0.271 40.541 40.800 0.019 0.000 0.967 70 D HN 0.159 nan 8.370 nan 0.000 0.464 71 T N 1.462 116.040 114.554 0.041 0.000 2.777 71 T HA -0.042 4.813 4.350 0.842 0.000 0.266 71 T C 2.244 176.978 174.700 0.057 0.000 1.040 71 T CA 0.581 62.704 62.100 0.037 0.000 1.141 71 T CB -0.201 68.687 68.868 0.033 0.000 0.868 71 T HN 0.137 nan 8.240 nan 0.000 0.444 72 L N 0.519 121.803 121.223 0.102 0.000 2.141 72 L HA 0.040 4.885 4.340 0.842 0.000 0.209 72 L C 2.851 179.816 176.870 0.160 0.000 1.094 72 L CA 1.007 55.948 54.840 0.168 0.000 0.763 72 L CB -0.614 41.574 42.059 0.216 0.000 0.908 72 L HN 0.134 nan 8.230 nan 0.000 0.437 73 R N 0.810 121.312 120.500 0.003 0.000 2.062 73 R HA -0.169 4.676 4.340 0.842 0.000 0.231 73 R C 2.364 178.577 176.300 -0.145 0.000 1.136 73 R CA 1.524 57.402 56.100 -0.369 0.000 0.948 73 R CB -0.276 29.809 30.300 -0.358 0.000 0.845 73 R HN 0.167 nan 8.270 nan 0.000 0.430 74 I N 1.475 122.001 120.570 -0.073 0.000 2.163 74 I HA -0.207 4.468 4.170 0.842 0.000 0.243 74 I C 2.220 178.317 176.117 -0.033 0.000 1.085 74 I CA 1.696 62.968 61.300 -0.047 0.000 1.347 74 I CB -0.602 37.380 38.000 -0.030 0.000 1.044 74 I HN 0.308 nan 8.210 nan 0.000 0.408 75 A N -0.937 121.884 122.820 0.002 0.000 1.930 75 A HA -0.262 4.563 4.320 0.842 0.000 0.217 75 A C 2.379 179.958 177.584 -0.008 0.000 1.175 75 A CA 1.788 53.831 52.037 0.010 0.000 0.627 75 A CB -1.191 17.833 19.000 0.040 0.000 0.815 75 A HN 0.599 nan 8.150 nan 0.000 0.443 76 Y N 0.235 120.495 120.300 -0.068 0.000 2.109 76 Y HA -0.158 4.896 4.550 0.839 0.000 0.285 76 Y C 1.880 177.721 175.900 -0.099 0.000 1.131 76 Y CA 1.793 59.843 58.100 -0.082 0.000 1.121 76 Y CB -0.430 37.977 38.460 -0.088 0.000 0.987 76 Y HN 0.174 nan 8.280 nan 0.000 0.495 77 L N 0.297 121.396 121.223 -0.208 0.000 2.127 77 L HA -0.188 4.657 4.340 0.842 0.000 0.211 77 L C 2.442 179.175 176.870 -0.228 0.000 1.089 77 L CA 2.457 57.161 54.840 -0.227 0.000 0.757 77 L CB -1.678 40.329 42.059 -0.086 0.000 0.899 77 L HN 0.605 nan 8.230 nan 0.000 0.434 78 T N -4.272 110.178 114.554 -0.172 0.000 3.122 78 T HA 0.129 4.984 4.350 0.842 0.000 0.250 78 T C 0.428 175.052 174.700 -0.127 0.000 1.067 78 T CA -0.218 61.807 62.100 -0.125 0.000 0.966 78 T CB -0.468 68.356 68.868 -0.074 0.000 1.002 78 T HN 0.442 nan 8.240 nan 0.000 0.542 79 E N 0.886 120.975 120.200 -0.184 0.000 2.222 79 E HA -0.264 4.591 4.350 0.842 0.000 0.189 79 E C 1.286 177.846 176.600 -0.067 0.000 1.415 79 E CA -0.096 56.210 56.400 -0.156 0.000 0.689 79 E CB -1.995 27.614 29.700 -0.152 0.000 1.107 79 E HN 0.667 nan 8.360 nan 0.000 0.350 80 A N 1.908 124.703 122.820 -0.042 0.000 1.891 80 A HA -0.235 4.590 4.320 0.842 0.000 0.221 80 A C 1.096 178.695 177.584 0.025 0.000 1.394 80 A CA 2.040 54.076 52.037 -0.002 0.000 0.730 80 A CB -0.218 18.799 19.000 0.029 0.000 0.845 80 A HN 0.571 nan 8.150 nan 0.000 0.471 81 K N -2.734 117.703 120.400 0.062 0.000 3.188 81 K HA -0.042 4.783 4.320 0.842 0.000 0.975 81 K C -1.106 175.544 176.600 0.082 0.000 1.117 81 K CA 0.609 56.945 56.287 0.082 0.000 1.192 81 K CB -1.546 30.984 32.500 0.050 0.000 3.109 81 K HN 0.495 nan 8.250 nan 0.000 0.186 82 V N 4.468 124.462 119.914 0.135 0.000 2.439 82 V HA 0.070 4.695 4.120 0.842 0.000 0.271 82 V C 1.708 177.827 176.094 0.042 0.000 1.040 82 V CA 0.348 62.714 62.300 0.111 0.000 1.002 82 V CB 1.426 33.388 31.823 0.232 0.000 1.000 82 V HN 0.727 nan 8.190 nan 0.000 0.477 83 E N 4.875 125.082 120.200 0.012 0.000 2.024 83 E HA 0.035 4.890 4.350 0.842 0.000 0.190 83 E C 0.554 177.131 176.600 -0.038 0.000 0.974 83 E CA 0.826 57.220 56.400 -0.009 0.000 0.810 83 E CB 0.431 30.126 29.700 -0.009 0.000 0.775 83 E HN 0.683 nan 8.360 nan 0.000 0.453 84 K N -0.557 119.815 120.400 -0.047 0.000 2.372 84 K HA 0.620 5.445 4.320 0.842 0.000 0.251 84 K C -1.092 175.451 176.600 -0.095 0.000 1.055 84 K CA -0.761 55.484 56.287 -0.071 0.000 0.879 84 K CB 2.147 34.610 32.500 -0.062 0.000 1.384 84 K HN 0.004 nan 8.250 nan 0.000 0.465 85 L N 0.976 122.130 121.223 -0.116 0.000 2.588 85 L HA 0.298 5.143 4.340 0.842 0.000 0.263 85 L C -1.504 175.303 176.870 -0.104 0.000 0.935 85 L CA -0.828 53.919 54.840 -0.155 0.000 0.891 85 L CB 1.987 43.856 42.059 -0.316 0.000 1.318 85 L HN 0.721 nan 8.230 nan 0.000 0.409 86 c N 4.431 122.939 118.600 -0.153 0.000 2.329 86 c HA 0.911 5.987 4.570 0.842 0.000 0.329 86 c C -0.420 173.491 174.090 -0.299 0.000 1.275 86 c CA -0.187 56.019 56.329 -0.206 0.000 1.726 86 c CB 0.865 43.233 42.510 -0.237 0.000 2.291 86 c HN 0.572 nan 8.230 nan 0.000 0.514 87 V N 6.143 125.871 119.914 -0.309 0.000 2.932 87 V HA 0.496 5.121 4.120 0.842 0.000 0.307 87 V C -1.101 174.807 176.094 -0.311 0.000 1.147 87 V CA -0.573 61.590 62.300 -0.228 0.000 0.951 87 V CB 2.136 33.953 31.823 -0.011 0.000 1.031 87 V HN 0.873 nan 8.190 nan 0.000 0.426 88 W N 5.089 126.374 121.300 -0.024 0.000 2.342 88 W HA 0.248 5.419 4.660 0.851 0.000 0.310 88 W C 1.238 177.745 176.519 -0.021 0.000 1.128 88 W CA -0.495 56.833 57.345 -0.028 0.000 1.322 88 W CB 0.865 30.315 29.460 -0.016 0.000 1.251 88 W HN 0.906 nan 8.180 nan 0.000 0.439 89 N N 2.146 120.893 118.700 0.079 0.000 2.459 89 N HA -0.186 5.059 4.740 0.842 0.000 0.181 89 N C 0.473 176.133 175.510 0.250 0.000 1.046 89 N CA 0.759 53.822 53.050 0.022 0.000 0.904 89 N CB -0.336 38.125 38.487 -0.044 0.000 0.964 89 N HN 0.310 nan 8.380 nan 0.000 0.444 90 N N 0.178 119.004 118.700 0.210 0.000 2.441 90 N HA 0.077 5.322 4.740 0.842 0.000 0.225 90 N C -0.633 174.963 175.510 0.143 0.000 1.208 90 N CA 0.095 53.239 53.050 0.156 0.000 0.847 90 N CB 0.032 38.587 38.487 0.113 0.000 1.121 90 N HN 0.132 nan 8.380 nan 0.000 0.479 91 K N -0.694 119.831 120.400 0.208 0.000 2.543 91 K HA 0.440 5.265 4.320 0.842 0.000 0.255 91 K C -1.663 175.027 176.600 0.149 0.000 0.934 91 K CA -0.361 56.021 56.287 0.159 0.000 0.810 91 K CB 1.542 34.158 32.500 0.193 0.000 1.315 91 K HN 0.071 nan 8.250 nan 0.000 0.433 92 T N 3.843 118.426 114.554 0.048 0.000 2.815 92 T HA 0.500 5.355 4.350 0.842 0.000 0.289 92 T C -2.150 172.530 174.700 -0.035 0.000 1.000 92 T CA -1.301 60.776 62.100 -0.038 0.000 0.958 92 T CB 1.114 69.939 68.868 -0.072 0.000 0.944 92 T HN 0.476 nan 8.240 nan 0.000 0.442 93 P HA 0.161 nan 4.420 nan 0.000 0.282 93 P C -0.436 176.872 177.300 0.013 0.000 1.286 93 P CA -0.585 62.429 63.100 -0.143 0.000 0.777 93 P CB 0.454 32.072 31.700 -0.137 0.000 1.184 94 H N -0.721 118.354 119.070 0.009 0.000 3.138 94 H HA 0.246 5.259 4.556 0.762 0.000 0.275 94 H C 0.327 175.812 175.328 0.261 0.000 0.997 94 H CA -0.618 55.520 56.048 0.150 0.000 1.460 94 H CB 0.029 29.903 29.762 0.186 0.000 1.524 94 H HN 0.408 nan 8.280 nan 0.000 0.532 95 A N 6.306 129.377 122.820 0.418 0.000 2.350 95 A HA 0.161 4.987 4.320 0.842 0.000 0.293 95 A C 0.503 178.300 177.584 0.355 0.000 1.231 95 A CA -0.574 51.696 52.037 0.388 0.000 0.883 95 A CB -0.294 18.958 19.000 0.421 0.000 1.133 95 A HN 0.733 nan 8.150 nan 0.000 0.533 96 I N 2.609 123.320 120.570 0.235 0.000 2.741 96 I HA -0.074 4.601 4.170 0.842 0.000 0.288 96 I C 1.426 177.527 176.117 -0.027 0.000 1.192 96 I CA 0.319 61.654 61.300 0.058 0.000 1.426 96 I CB 0.751 38.779 38.000 0.048 0.000 1.367 96 I HN 0.786 nan 8.210 nan 0.000 0.563 97 A N 5.924 128.533 122.820 -0.352 0.000 1.920 97 A HA 0.591 5.416 4.320 0.842 0.000 0.209 97 A C 0.916 178.317 177.584 -0.305 0.000 1.229 97 A CA 0.973 52.608 52.037 -0.670 0.000 0.671 97 A CB 0.162 18.349 19.000 -1.355 0.000 0.886 97 A HN 0.780 nan 8.150 nan 0.000 0.461 98 A N -1.272 121.404 122.820 -0.241 0.000 2.594 98 A HA 0.709 5.534 4.320 0.842 0.000 0.291 98 A C -1.148 176.371 177.584 -0.108 0.000 1.105 98 A CA -0.334 51.620 52.037 -0.138 0.000 0.694 98 A CB 0.897 19.819 19.000 -0.129 0.000 1.291 98 A HN 0.528 nan 8.150 nan 0.000 0.410 99 I N 0.599 121.130 120.570 -0.066 0.000 2.730 99 I HA 0.694 5.369 4.170 0.842 0.000 0.298 99 I C -0.554 175.543 176.117 -0.034 0.000 1.089 99 I CA -0.400 60.869 61.300 -0.051 0.000 1.041 99 I CB 2.265 40.252 38.000 -0.022 0.000 1.235 99 I HN 0.764 nan 8.210 nan 0.000 0.423 100 S N 8.068 123.750 115.700 -0.031 0.000 2.594 100 S HA 0.674 5.649 4.470 0.842 0.000 0.296 100 S C -1.060 173.538 174.600 -0.005 0.000 1.124 100 S CA -0.784 57.405 58.200 -0.019 0.000 1.011 100 S CB 1.241 64.424 63.200 -0.028 0.000 1.016 100 S HN 0.559 nan 8.310 nan 0.000 0.485 101 M N 4.079 123.680 119.600 0.003 0.000 2.181 101 M HA 0.701 5.686 4.480 0.842 0.000 0.323 101 M C -0.537 175.767 176.300 0.006 0.000 1.004 101 M CA -0.748 54.558 55.300 0.011 0.000 0.941 101 M CB 1.924 34.533 32.600 0.016 0.000 1.579 101 M HN 0.729 nan 8.290 nan 0.000 0.427 102 A N 2.901 125.726 122.820 0.007 0.000 2.343 102 A HA 0.633 5.459 4.320 0.842 0.000 0.308 102 A C -0.299 177.288 177.584 0.006 0.000 1.092 102 A CA -0.756 51.283 52.037 0.004 0.000 0.751 102 A CB 0.956 19.956 19.000 -0.000 0.000 1.203 102 A HN 0.820 nan 8.150 nan 0.000 0.452 103 N N 0.000 118.702 118.700 0.004 0.000 1.763 103 N HA 0.000 5.245 4.740 0.842 0.000 0.220 103 N CA 0.000 53.052 53.050 0.003 0.000 0.885 103 N CB 0.000 38.488 38.487 0.001 0.000 1.341 103 N HN 0.000 nan 8.380 nan 0.000 0.667