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_H 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 62.107 62.100 0.012 0.000 1.349 1 T CB 0.000 68.877 68.868 0.014 0.000 0.612 2 P HA -0.095 nan 4.420 nan 0.000 0.217 2 P C 1.107 178.411 177.300 0.007 0.000 1.148 2 P CA 1.076 64.183 63.100 0.011 0.000 0.834 2 P CB 0.202 31.918 31.700 0.027 0.000 0.783 3 Q N -2.938 116.866 119.800 0.007 0.000 2.306 3 Q HA -0.224 4.115 4.340 -0.000 0.000 0.149 3 Q C -0.068 175.932 176.000 -0.000 0.000 0.719 3 Q CA 2.163 57.968 55.803 0.003 0.000 1.328 3 Q CB -2.018 26.720 28.738 -0.000 0.000 1.281 3 Q HN 0.684 nan 8.270 nan 0.000 0.978 4 N N -2.180 116.519 118.700 -0.001 0.000 2.927 4 N HA 0.403 5.142 4.740 -0.000 0.000 0.248 4 N C 0.284 175.788 175.510 -0.011 0.000 1.443 4 N CA -0.080 52.965 53.050 -0.008 0.000 0.870 4 N CB -0.097 38.383 38.487 -0.012 0.000 1.444 4 N HN -0.002 nan 8.380 nan 0.000 0.519 5 I N -0.349 120.208 120.570 -0.022 0.000 2.286 5 I HA -0.212 3.957 4.170 -0.000 0.000 0.248 5 I C 1.236 177.329 176.117 -0.041 0.000 1.115 5 I CA 1.646 62.924 61.300 -0.037 0.000 1.392 5 I CB -0.135 37.833 38.000 -0.053 0.000 1.065 5 I HN 0.754 nan 8.210 nan 0.000 0.418 6 T N 0.675 115.207 114.554 -0.037 0.000 2.674 6 T HA -0.170 4.180 4.350 -0.000 0.000 0.265 6 T C 1.425 176.110 174.700 -0.025 0.000 1.039 6 T CA 1.843 63.920 62.100 -0.039 0.000 1.150 6 T CB -0.316 68.529 68.868 -0.037 0.000 0.864 6 T HN 0.407 nan 8.240 nan 0.000 0.427 7 D N 0.955 121.346 120.400 -0.015 0.000 2.117 7 D HA -0.013 4.626 4.640 -0.000 0.000 0.197 7 D C 2.055 178.362 176.300 0.012 0.000 0.987 7 D CA 0.487 54.483 54.000 -0.007 0.000 0.829 7 D CB -0.548 40.247 40.800 -0.007 0.000 0.961 7 D HN 0.231 nan 8.370 nan 0.000 0.460 8 L N 0.068 121.306 121.223 0.024 0.000 1.989 8 L HA -0.215 4.125 4.340 -0.000 0.000 0.211 8 L C 2.441 179.398 176.870 0.147 0.000 1.071 8 L CA 1.284 56.171 54.840 0.078 0.000 0.749 8 L CB -0.235 41.853 42.059 0.049 0.000 0.890 8 L HN 0.155 nan 8.230 nan 0.000 0.431 9 c N -0.264 118.372 118.600 0.060 0.000 2.413 9 c HA -0.170 4.400 4.570 -0.000 0.000 0.276 9 c C 3.078 177.224 174.090 0.093 0.000 1.248 9 c CA 0.769 57.123 56.329 0.042 0.000 1.742 9 c CB -0.998 41.468 42.510 -0.073 0.000 2.017 9 c HN 0.697 nan 8.230 nan 0.000 0.481 10 A N -0.022 122.819 122.820 0.034 0.000 1.986 10 A HA -0.230 4.090 4.320 -0.000 0.000 0.220 10 A C 1.923 179.502 177.584 -0.008 0.000 1.171 10 A CA 1.828 53.868 52.037 0.005 0.000 0.640 10 A CB -0.677 18.312 19.000 -0.019 0.000 0.811 10 A HN 0.802 nan 8.150 nan 0.000 0.451 11 E N -1.822 118.356 120.200 -0.036 0.000 2.515 11 E HA -0.059 4.291 4.350 -0.000 0.000 0.201 11 E C -0.792 175.533 176.600 -0.460 0.000 1.071 11 E CA 0.270 56.527 56.400 -0.238 0.000 0.880 11 E CB -0.115 29.364 29.700 -0.368 0.000 0.828 11 E HN 0.787 nan 8.360 nan 0.000 0.540 12 Y N -1.165 119.196 120.300 0.102 0.000 2.536 12 Y HA 0.182 4.732 4.550 -0.000 0.000 0.347 12 Y C 0.952 177.019 175.900 0.278 0.000 1.000 12 Y CA -1.046 57.221 58.100 0.278 0.000 1.051 12 Y CB 0.973 39.599 38.460 0.277 0.000 1.259 12 Y HN -0.130 nan 8.280 nan 0.000 0.468 13 H N 0.098 119.321 119.070 0.254 0.000 2.256 13 H HA -0.065 4.491 4.556 -0.000 0.000 0.301 13 H C 0.203 175.633 175.328 0.169 0.000 1.062 13 H CA 1.565 57.711 56.048 0.163 0.000 1.283 13 H CB -0.341 29.497 29.762 0.127 0.000 1.379 13 H HN 0.530 nan 8.280 nan 0.000 0.493 14 N N 0.558 119.492 118.700 0.390 0.000 2.802 14 N HA 0.114 4.854 4.740 -0.000 0.000 0.288 14 N C -0.673 174.961 175.510 0.208 0.000 1.268 14 N CA -0.015 53.198 53.050 0.271 0.000 1.035 14 N CB 0.513 39.154 38.487 0.257 0.000 1.353 14 N HN 0.163 nan 8.380 nan 0.000 0.522 15 T N 0.388 115.007 114.554 0.107 0.000 2.912 15 T HA 0.436 4.785 4.350 -0.000 0.000 0.280 15 T C -0.665 173.977 174.700 -0.097 0.000 0.989 15 T CA -0.400 61.658 62.100 -0.069 0.000 0.995 15 T CB 1.213 70.069 68.868 -0.020 0.000 1.077 15 T HN 0.290 nan 8.240 nan 0.000 0.531 16 Q N 1.382 121.079 119.800 -0.172 0.000 2.776 16 Q HA 0.208 4.548 4.340 -0.000 0.000 0.248 16 Q C -2.192 173.647 176.000 -0.267 0.000 0.990 16 Q CA -0.638 55.054 55.803 -0.186 0.000 0.953 16 Q CB 0.740 29.385 28.738 -0.154 0.000 1.801 16 Q HN 0.450 nan 8.270 nan 0.000 0.448 17 I N 3.327 123.719 120.570 -0.297 0.000 2.428 17 I HA 0.454 4.623 4.170 -0.000 0.000 0.296 17 I C -0.124 175.678 176.117 -0.526 0.000 0.985 17 I CA -0.339 60.781 61.300 -0.300 0.000 1.260 17 I CB 1.226 39.114 38.000 -0.186 0.000 1.389 17 I HN 0.644 nan 8.210 nan 0.000 0.484 18 H N 2.708 121.703 119.070 -0.126 0.000 2.538 18 H HA 0.228 4.784 4.556 -0.000 0.000 0.353 18 H C -0.389 174.858 175.328 -0.135 0.000 1.109 18 H CA -0.387 55.597 56.048 -0.108 0.000 1.192 18 H CB 2.437 32.122 29.762 -0.129 0.000 1.555 18 H HN 0.416 nan 8.280 nan 0.000 0.518 19 T N 4.719 119.270 114.554 -0.005 0.000 2.853 19 T HA 0.185 4.535 4.350 -0.000 0.000 0.317 19 T C 0.899 175.569 174.700 -0.049 0.000 1.059 19 T CA -0.642 61.433 62.100 -0.042 0.000 0.954 19 T CB -0.235 68.606 68.868 -0.046 0.000 0.994 19 T HN 0.285 nan 8.240 nan 0.000 0.479 20 L N 3.765 124.922 121.223 -0.111 0.000 2.121 20 L HA 0.311 4.651 4.340 -0.000 0.000 0.200 20 L C 1.461 178.295 176.870 -0.059 0.000 1.077 20 L CA 0.899 55.636 54.840 -0.171 0.000 0.766 20 L CB -1.435 40.351 42.059 -0.454 0.000 0.931 20 L HN 0.723 nan 8.230 nan 0.000 0.452 21 N N 1.300 119.988 118.700 -0.020 0.000 2.735 21 N HA -0.207 4.533 4.740 -0.000 0.000 0.248 21 N C -0.340 175.210 175.510 0.067 0.000 1.083 21 N CA 1.131 54.195 53.050 0.024 0.000 0.703 21 N CB -0.855 37.640 38.487 0.013 0.000 1.005 21 N HN 0.524 nan 8.380 nan 0.000 0.550 22 D N -0.717 119.755 120.400 0.120 0.000 2.622 22 D HA 0.404 5.044 4.640 -0.000 0.000 0.255 22 D C -0.978 175.516 176.300 0.323 0.000 1.246 22 D CA -0.710 53.414 54.000 0.207 0.000 0.795 22 D CB 0.956 41.893 40.800 0.228 0.000 1.369 22 D HN 0.090 nan 8.370 nan 0.000 0.425 23 K N 0.968 121.534 120.400 0.276 0.000 2.144 23 K HA 0.570 4.890 4.320 -0.000 0.000 0.270 23 K C -0.137 176.595 176.600 0.220 0.000 1.005 23 K CA -0.445 55.986 56.287 0.240 0.000 0.932 23 K CB 0.407 32.979 32.500 0.120 0.000 1.021 23 K HN 0.405 nan 8.250 nan 0.000 0.462 24 I N 2.560 123.138 120.570 0.015 0.000 2.815 24 I HA -0.073 4.097 4.170 -0.000 0.000 0.291 24 I C 0.744 176.829 176.117 -0.053 0.000 1.209 24 I CA 0.142 61.176 61.300 -0.443 0.000 1.431 24 I CB 0.104 37.989 38.000 -0.193 0.000 1.351 24 I HN 0.686 nan 8.210 nan 0.000 0.585 25 F N 4.501 124.308 119.950 -0.237 0.000 2.374 25 F HA 0.058 4.585 4.527 -0.000 0.000 0.291 25 F C 1.125 176.921 175.800 -0.006 0.000 1.084 25 F CA 0.453 58.431 58.000 -0.036 0.000 1.413 25 F CB 0.368 39.344 39.000 -0.041 0.000 1.099 25 F HN 0.560 nan 8.300 nan 0.000 0.534 26 S N -1.347 114.260 115.700 -0.154 0.000 2.579 26 S HA 0.450 4.920 4.470 -0.000 0.000 0.272 26 S C -1.704 172.654 174.600 -0.403 0.000 1.141 26 S CA -0.624 57.365 58.200 -0.352 0.000 0.843 26 S CB 1.957 65.083 63.200 -0.123 0.000 1.122 26 S HN 0.215 nan 8.310 nan 0.000 0.468 27 Y N 0.676 120.547 120.300 -0.715 0.000 2.386 27 Y HA 0.624 5.174 4.550 0.000 0.000 0.334 27 Y C -1.223 174.483 175.900 -0.323 0.000 1.002 27 Y CA -0.184 57.602 58.100 -0.523 0.000 1.068 27 Y CB 2.114 40.168 38.460 -0.678 0.000 1.203 27 Y HN 0.890 nan 8.280 nan 0.000 0.443 28 T N 5.944 120.086 114.554 -0.687 0.000 2.848 28 T HA 0.346 4.696 4.350 -0.000 0.000 0.285 28 T C -1.337 172.906 174.700 -0.762 0.000 0.995 28 T CA -0.830 60.954 62.100 -0.527 0.000 0.970 28 T CB 1.610 70.311 68.868 -0.279 0.000 0.976 28 T HN 0.644 nan 8.240 nan 0.000 0.441 29 E N 1.658 121.569 120.200 -0.482 0.000 2.218 29 E HA 0.497 4.847 4.350 -0.000 0.000 0.263 29 E C -1.250 175.272 176.600 -0.128 0.000 0.879 29 E CA -0.440 55.783 56.400 -0.295 0.000 0.762 29 E CB 1.506 31.158 29.700 -0.080 0.000 1.166 29 E HN 0.543 nan 8.360 nan 0.000 0.415 30 S N 3.901 119.541 115.700 -0.099 0.000 2.482 30 S HA 0.359 4.829 4.470 -0.000 0.000 0.303 30 S C 0.227 174.809 174.600 -0.030 0.000 1.091 30 S CA -0.643 57.523 58.200 -0.057 0.000 1.057 30 S CB 1.143 64.310 63.200 -0.056 0.000 1.031 30 S HN 0.654 nan 8.310 nan 0.000 0.485 31 L N 4.415 125.627 121.223 -0.018 0.000 2.701 31 L HA 0.658 4.998 4.340 -0.000 0.000 0.238 31 L C 0.757 177.622 176.870 -0.008 0.000 1.106 31 L CA -0.074 54.762 54.840 -0.007 0.000 0.898 31 L CB -0.220 41.839 42.059 -0.001 0.000 1.188 31 L HN 0.678 nan 8.230 nan 0.000 0.508 32 A N 1.295 124.108 122.820 -0.012 0.000 2.520 32 A HA 0.404 4.724 4.320 -0.000 0.000 0.245 32 A C 0.973 178.552 177.584 -0.008 0.000 1.072 32 A CA 0.345 52.376 52.037 -0.010 0.000 0.761 32 A CB -0.516 18.476 19.000 -0.013 0.000 1.004 32 A HN 0.474 nan 8.150 nan 0.000 0.499 33 G N 1.363 110.160 108.800 -0.006 0.000 2.093 33 G HA2 0.207 4.167 3.960 -0.000 0.000 0.250 33 G HA3 0.207 4.167 3.960 -0.000 0.000 0.250 33 G C 0.655 175.553 174.900 -0.003 0.000 1.056 33 G CA 0.759 45.857 45.100 -0.003 0.000 0.916 33 G HN 1.136 nan 8.290 nan 0.000 0.421 34 K N -0.346 120.053 120.400 -0.001 0.000 3.495 34 K HA -0.174 4.146 4.320 -0.000 0.000 0.315 34 K C 1.240 177.839 176.600 -0.001 0.000 1.301 34 K CA 1.623 57.911 56.287 0.001 0.000 0.985 34 K CB -0.462 32.038 32.500 0.000 0.000 1.244 34 K HN 0.465 nan 8.250 nan 0.000 0.433 35 R N 0.596 121.093 120.500 -0.005 0.000 2.776 35 R HA 0.131 4.471 4.340 -0.000 0.000 0.391 35 R C -0.986 175.305 176.300 -0.014 0.000 1.116 35 R CA -0.120 55.974 56.100 -0.010 0.000 1.056 35 R CB 0.521 30.813 30.300 -0.015 0.000 1.369 35 R HN 0.216 nan 8.270 nan 0.000 0.590 36 E N 2.034 122.229 120.200 -0.008 0.000 1.892 36 E HA 0.168 4.518 4.350 -0.000 0.000 0.271 36 E C 0.460 177.053 176.600 -0.012 0.000 1.146 36 E CA 0.037 56.430 56.400 -0.010 0.000 1.096 36 E CB 0.203 29.900 29.700 -0.005 0.000 1.155 36 E HN 0.281 nan 8.360 nan 0.000 0.458 37 M N -1.007 118.579 119.600 -0.024 0.000 2.667 37 M HA 0.876 5.356 4.480 -0.000 0.000 0.286 37 M C -1.276 174.982 176.300 -0.070 0.000 1.270 37 M CA -1.259 54.025 55.300 -0.027 0.000 0.826 37 M CB 1.990 34.581 32.600 -0.015 0.000 1.743 37 M HN 0.077 nan 8.290 nan 0.000 0.460 38 A N 1.480 124.251 122.820 -0.081 0.000 2.380 38 A HA 0.956 5.276 4.320 -0.000 0.000 0.315 38 A C -1.166 176.338 177.584 -0.134 0.000 1.101 38 A CA -0.849 51.068 52.037 -0.200 0.000 0.771 38 A CB 1.236 20.121 19.000 -0.191 0.000 1.287 38 A HN 0.848 nan 8.150 nan 0.000 0.436 39 I N 1.481 121.924 120.570 -0.212 0.000 2.619 39 I HA 0.502 4.672 4.170 -0.000 0.000 0.292 39 I C -0.946 175.091 176.117 -0.133 0.000 1.100 39 I CA -0.630 60.604 61.300 -0.109 0.000 1.043 39 I CB 2.115 40.050 38.000 -0.109 0.000 1.239 39 I HN 0.696 nan 8.210 nan 0.000 0.420 40 I N 1.370 121.942 120.570 0.004 0.000 2.846 40 I HA 0.829 4.999 4.170 -0.000 0.000 0.307 40 I C -0.470 175.657 176.117 0.017 0.000 1.053 40 I CA -0.214 61.090 61.300 0.007 0.000 1.050 40 I CB 2.307 40.359 38.000 0.087 0.000 1.239 40 I HN 0.363 nan 8.210 nan 0.000 0.439 41 T N 3.311 117.810 114.554 -0.091 0.000 2.900 41 T HA 0.698 5.048 4.350 -0.000 0.000 0.295 41 T C -1.091 173.474 174.700 -0.224 0.000 1.044 41 T CA -0.168 61.899 62.100 -0.054 0.000 0.995 41 T CB 0.984 69.890 68.868 0.063 0.000 1.072 41 T HN 0.388 nan 8.240 nan 0.000 0.473 42 F N 1.095 121.113 119.950 0.113 0.000 2.575 42 F HA 0.410 4.937 4.527 -0.001 0.000 0.330 42 F C 1.558 177.359 175.800 0.002 0.000 1.056 42 F CA -1.193 56.895 58.000 0.147 0.000 0.964 42 F CB 1.501 40.594 39.000 0.155 0.000 1.258 42 F HN 0.546 nan 8.300 nan 0.000 0.484 43 K N -0.815 119.664 120.400 0.131 0.000 2.515 43 K HA -0.113 4.207 4.320 -0.000 0.000 0.196 43 K C 0.239 176.759 176.600 -0.133 0.000 1.038 43 K CA 1.591 57.763 56.287 -0.193 0.000 0.967 43 K CB -0.574 31.865 32.500 -0.101 0.000 0.780 43 K HN 0.620 nan 8.250 nan 0.000 0.483 44 N N -0.196 118.499 118.700 -0.009 0.000 2.270 44 N HA 0.142 4.881 4.740 -0.000 0.000 0.198 44 N C 0.946 176.428 175.510 -0.047 0.000 1.117 44 N CA 0.230 53.268 53.050 -0.020 0.000 0.845 44 N CB 0.962 39.464 38.487 0.025 0.000 0.980 44 N HN 0.312 nan 8.380 nan 0.000 0.486 45 G N -1.088 107.670 108.800 -0.071 0.000 2.199 45 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.254 45 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.254 45 G C 0.267 175.087 174.900 -0.134 0.000 0.982 45 G CA -0.081 44.958 45.100 -0.103 0.000 0.632 45 G HN 0.804 nan 8.290 nan 0.000 0.529 46 A N 0.958 123.721 122.820 -0.095 0.000 2.476 46 A HA 0.574 4.894 4.320 -0.000 0.000 0.275 46 A C 0.653 177.929 177.584 -0.514 0.000 1.133 46 A CA 1.409 53.244 52.037 -0.337 0.000 0.797 46 A CB 0.065 18.996 19.000 -0.114 0.000 1.081 46 A HN 0.726 nan 8.150 nan 0.000 0.510 47 T N 3.231 117.271 114.554 -0.856 0.000 2.797 47 T HA 0.672 5.022 4.350 -0.000 0.000 0.279 47 T C -0.859 173.322 174.700 -0.864 0.000 0.991 47 T CA 0.159 61.895 62.100 -0.608 0.000 0.979 47 T CB 0.267 68.930 68.868 -0.341 0.000 0.943 47 T HN 0.381 nan 8.240 nan 0.000 0.444 48 F N 1.598 121.584 119.950 0.061 0.000 2.591 48 F HA 0.465 4.991 4.527 -0.000 0.000 0.309 48 F C -0.007 175.833 175.800 0.066 0.000 1.098 48 F CA -1.217 56.833 58.000 0.083 0.000 0.937 48 F CB 1.931 41.017 39.000 0.143 0.000 1.250 48 F HN 0.467 nan 8.300 nan 0.000 0.447 49 Q N 0.803 120.764 119.800 0.269 0.000 2.297 49 Q HA 0.856 5.195 4.340 -0.000 0.000 0.268 49 Q C -1.856 174.255 176.000 0.185 0.000 1.045 49 Q CA -1.054 54.846 55.803 0.162 0.000 0.861 49 Q CB 2.553 31.356 28.738 0.109 0.000 1.344 49 Q HN 0.486 nan 8.270 nan 0.000 0.452 50 V N 2.107 122.097 119.914 0.126 0.000 2.347 50 V HA 0.201 4.321 4.120 -0.000 0.000 0.280 50 V C -0.243 175.905 176.094 0.090 0.000 1.021 50 V CA -0.609 61.761 62.300 0.116 0.000 0.847 50 V CB 1.118 32.994 31.823 0.089 0.000 0.990 50 V HN 0.805 nan 8.190 nan 0.000 0.444 51 E N 2.719 122.988 120.200 0.115 0.000 2.413 51 E HA 0.146 4.496 4.350 -0.000 0.000 0.263 51 E C -0.352 176.279 176.600 0.051 0.000 1.015 51 E CA -0.354 56.110 56.400 0.105 0.000 0.916 51 E CB 1.111 30.924 29.700 0.187 0.000 0.947 51 E HN 0.478 nan 8.360 nan 0.000 0.440 52 V N 5.811 125.762 119.914 0.062 0.000 2.509 52 V HA -0.020 4.099 4.120 -0.000 0.000 0.297 52 V C -1.870 174.266 176.094 0.069 0.000 1.014 52 V CA -0.923 61.402 62.300 0.042 0.000 1.127 52 V CB -0.306 31.540 31.823 0.038 0.000 0.925 52 V HN 0.599 nan 8.190 nan 0.000 0.480 53 P HA 0.297 nan 4.420 nan 0.000 0.271 53 P C 0.188 177.592 177.300 0.174 0.000 1.220 53 P CA 0.355 63.441 63.100 -0.023 0.000 0.768 53 P CB 0.916 32.556 31.700 -0.100 0.000 0.848 54 G N 0.478 109.564 108.800 0.476 0.000 3.013 54 G HA2 0.416 4.375 3.960 -0.000 0.000 0.278 54 G HA3 0.416 4.375 3.960 -0.000 0.000 0.278 54 G C 0.499 175.476 174.900 0.128 0.000 1.353 54 G CA -0.539 44.673 45.100 0.187 0.000 1.043 54 G HN 0.388 nan 8.290 nan 0.000 0.523 55 S N -1.450 114.267 115.700 0.029 0.000 2.631 55 S HA -0.055 4.415 4.470 -0.000 0.000 0.217 55 S C 1.571 176.150 174.600 -0.036 0.000 0.958 55 S CA 0.798 59.004 58.200 0.010 0.000 0.920 55 S CB 0.076 63.275 63.200 -0.002 0.000 0.776 55 S HN 0.731 nan 8.310 nan 0.000 0.517 56 Q N 0.480 120.214 119.800 -0.111 0.000 2.392 56 Q HA 0.074 4.414 4.340 -0.000 0.000 0.203 56 Q C -0.292 175.543 176.000 -0.274 0.000 0.917 56 Q CA 0.175 55.849 55.803 -0.216 0.000 0.939 56 Q CB -0.177 28.375 28.738 -0.311 0.000 1.063 56 Q HN 0.591 nan 8.270 nan 0.000 0.516 57 H N 1.590 120.623 119.070 -0.062 0.000 2.517 57 H HA 0.307 4.863 4.556 -0.000 0.000 0.317 57 H C 0.519 175.833 175.328 -0.022 0.000 1.080 57 H CA -0.575 55.444 56.048 -0.048 0.000 1.301 57 H CB 0.904 30.644 29.762 -0.037 0.000 1.425 57 H HN 0.163 nan 8.280 nan 0.000 0.471 58 I N 1.183 121.814 120.570 0.102 0.000 3.494 58 I HA -0.141 4.028 4.170 -0.000 0.000 0.266 58 I C 1.963 178.121 176.117 0.068 0.000 1.264 58 I CA -0.060 61.280 61.300 0.067 0.000 1.230 58 I CB 0.539 38.578 38.000 0.065 0.000 1.420 58 I HN 0.537 nan 8.210 nan 0.000 0.675 59 D N 1.062 121.491 120.400 0.048 0.000 2.097 59 D HA -0.152 4.488 4.640 -0.000 0.000 0.195 59 D C 2.130 178.452 176.300 0.038 0.000 0.989 59 D CA 2.085 56.108 54.000 0.038 0.000 0.827 59 D CB 0.175 40.992 40.800 0.029 0.000 0.966 59 D HN 0.711 nan 8.370 nan 0.000 0.456 60 S N 0.430 116.157 115.700 0.044 0.000 2.359 60 S HA -0.254 4.215 4.470 -0.000 0.000 0.224 60 S C 2.053 176.683 174.600 0.050 0.000 1.035 60 S CA 1.212 59.439 58.200 0.046 0.000 1.018 60 S CB -0.630 62.603 63.200 0.055 0.000 0.876 60 S HN 0.293 nan 8.310 nan 0.000 0.448 61 Q N 1.262 121.103 119.800 0.069 0.000 2.096 61 Q HA -0.147 4.193 4.340 -0.000 0.000 0.204 61 Q C 2.125 178.136 176.000 0.018 0.000 0.982 61 Q CA 1.365 57.218 55.803 0.084 0.000 0.850 61 Q CB -0.044 28.784 28.738 0.150 0.000 0.901 61 Q HN 0.355 nan 8.270 nan 0.000 0.422 62 K N 0.719 121.120 120.400 0.003 0.000 1.991 62 K HA -0.211 4.109 4.320 -0.000 0.000 0.212 62 K C 2.084 178.655 176.600 -0.048 0.000 1.049 62 K CA 1.962 58.216 56.287 -0.056 0.000 0.932 62 K CB -0.410 32.081 32.500 -0.014 0.000 0.717 62 K HN 0.383 nan 8.250 nan 0.000 0.441 63 K N 0.572 120.964 120.400 -0.013 0.000 2.026 63 K HA -0.035 4.284 4.320 -0.000 0.000 0.208 63 K C 2.081 178.681 176.600 -0.000 0.000 1.048 63 K CA 1.514 57.799 56.287 -0.004 0.000 0.929 63 K CB -0.346 32.158 32.500 0.006 0.000 0.713 63 K HN 0.004 nan 8.250 nan 0.000 0.439 64 A N 1.305 124.130 122.820 0.007 0.000 2.131 64 A HA -0.055 4.264 4.320 -0.000 0.000 0.220 64 A C 2.043 179.634 177.584 0.011 0.000 1.158 64 A CA 1.075 53.122 52.037 0.016 0.000 0.665 64 A CB -0.624 18.394 19.000 0.030 0.000 0.795 64 A HN 0.407 nan 8.150 nan 0.000 0.460 65 I N -0.466 120.094 120.570 -0.017 0.000 2.202 65 I HA -0.188 3.982 4.170 -0.000 0.000 0.242 65 I C 2.310 178.424 176.117 -0.006 0.000 1.091 65 I CA 1.142 62.422 61.300 -0.033 0.000 1.368 65 I CB -0.200 37.724 38.000 -0.127 0.000 1.058 65 I HN 0.215 nan 8.210 nan 0.000 0.410 66 E N 0.475 120.670 120.200 -0.009 0.000 2.118 66 E HA -0.259 4.091 4.350 -0.000 0.000 0.195 66 E C 2.091 178.705 176.600 0.022 0.000 0.992 66 E CA 1.056 57.462 56.400 0.009 0.000 0.804 66 E CB -0.494 29.209 29.700 0.005 0.000 0.741 66 E HN 0.453 nan 8.360 nan 0.000 0.458 67 R N 0.140 120.651 120.500 0.019 0.000 2.075 67 R HA -0.078 4.261 4.340 -0.000 0.000 0.232 67 R C 2.268 178.589 176.300 0.034 0.000 1.126 67 R CA 1.406 57.520 56.100 0.024 0.000 0.963 67 R CB -0.219 30.093 30.300 0.020 0.000 0.858 67 R HN 0.087 nan 8.270 nan 0.000 0.435 68 M N 1.567 121.189 119.600 0.038 0.000 2.108 68 M HA -0.150 4.330 4.480 -0.000 0.000 0.261 68 M C 1.484 177.830 176.300 0.077 0.000 1.066 68 M CA 1.900 57.231 55.300 0.052 0.000 1.107 68 M CB 0.049 32.681 32.600 0.053 0.000 1.356 68 M HN 0.083 nan 8.290 nan 0.000 0.406 69 K N -0.742 119.707 120.400 0.082 0.000 2.217 69 K HA -0.086 4.234 4.320 -0.000 0.000 0.202 69 K C 1.510 178.178 176.600 0.113 0.000 1.051 69 K CA 1.241 57.606 56.287 0.131 0.000 0.952 69 K CB -0.355 32.225 32.500 0.133 0.000 0.736 69 K HN 0.334 nan 8.250 nan 0.000 0.453 70 D N 0.780 121.217 120.400 0.062 0.000 2.144 70 D HA -0.089 4.551 4.640 -0.000 0.000 0.200 70 D C 1.812 178.120 176.300 0.013 0.000 0.978 70 D CA 1.265 55.283 54.000 0.029 0.000 0.833 70 D CB -0.194 40.617 40.800 0.019 0.000 0.961 70 D HN 0.125 nan 8.370 nan 0.000 0.470 71 T N 1.219 115.792 114.554 0.031 0.000 2.737 71 T HA -0.042 4.307 4.350 -0.000 0.000 0.265 71 T C 2.273 176.997 174.700 0.041 0.000 1.038 71 T CA 0.467 62.585 62.100 0.030 0.000 1.144 71 T CB -0.303 68.588 68.868 0.038 0.000 0.866 71 T HN 0.100 nan 8.240 nan 0.000 0.434 72 L N 0.565 121.837 121.223 0.082 0.000 2.043 72 L HA -0.160 4.180 4.340 -0.000 0.000 0.212 72 L C 2.958 179.849 176.870 0.035 0.000 1.075 72 L CA 1.441 56.358 54.840 0.128 0.000 0.752 72 L CB -0.528 41.671 42.059 0.233 0.000 0.891 72 L HN 0.166 nan 8.230 nan 0.000 0.432 73 R N 0.283 120.703 120.500 -0.132 0.000 2.070 73 R HA -0.197 4.142 4.340 -0.000 0.000 0.232 73 R C 2.342 178.541 176.300 -0.167 0.000 1.138 73 R CA 1.902 57.768 56.100 -0.390 0.000 0.936 73 R CB -0.419 29.640 30.300 -0.403 0.000 0.839 73 R HN 0.193 nan 8.270 nan 0.000 0.429 74 I N 1.229 121.740 120.570 -0.098 0.000 2.264 74 I HA -0.207 3.962 4.170 -0.000 0.000 0.248 74 I C 2.138 178.218 176.117 -0.061 0.000 1.111 74 I CA 1.550 62.807 61.300 -0.073 0.000 1.382 74 I CB -0.418 37.554 38.000 -0.047 0.000 1.060 74 I HN 0.273 nan 8.210 nan 0.000 0.418 75 A N -0.329 122.478 122.820 -0.022 0.000 1.855 75 A HA -0.274 4.046 4.320 -0.000 0.000 0.215 75 A C 2.366 179.944 177.584 -0.010 0.000 1.191 75 A CA 1.913 53.953 52.037 0.004 0.000 0.613 75 A CB -1.399 17.634 19.000 0.055 0.000 0.829 75 A HN 0.582 nan 8.150 nan 0.000 0.442 76 Y N 0.909 121.156 120.300 -0.087 0.000 2.030 76 Y HA -0.236 4.314 4.550 -0.000 0.000 0.274 76 Y C 1.940 177.772 175.900 -0.113 0.000 1.153 76 Y CA 2.030 60.065 58.100 -0.108 0.000 1.115 76 Y CB -0.739 37.624 38.460 -0.163 0.000 0.969 76 Y HN 0.197 nan 8.280 nan 0.000 0.488 77 L N -0.099 120.857 121.223 -0.444 0.000 2.265 77 L HA -0.159 4.181 4.340 -0.000 0.000 0.215 77 L C 2.160 178.840 176.870 -0.316 0.000 1.117 77 L CA 1.873 56.433 54.840 -0.467 0.000 0.782 77 L CB -0.966 40.952 42.059 -0.235 0.000 0.914 77 L HN 0.495 nan 8.230 nan 0.000 0.441 78 T N -4.618 109.810 114.554 -0.211 0.000 3.069 78 T HA 0.096 4.446 4.350 -0.000 0.000 0.252 78 T C 0.445 175.070 174.700 -0.125 0.000 1.053 78 T CA -0.291 61.725 62.100 -0.140 0.000 0.964 78 T CB 0.093 68.910 68.868 -0.085 0.000 1.005 78 T HN 0.411 nan 8.240 nan 0.000 0.532 79 E N 0.869 120.977 120.200 -0.154 0.000 2.266 79 E HA -0.212 4.137 4.350 -0.000 0.000 0.209 79 E C 1.216 177.799 176.600 -0.029 0.000 1.286 79 E CA -0.063 56.274 56.400 -0.105 0.000 0.677 79 E CB -2.189 27.453 29.700 -0.097 0.000 1.173 79 E HN 0.598 nan 8.360 nan 0.000 0.384 80 A N 2.121 124.939 122.820 -0.002 0.000 2.030 80 A HA -0.350 3.970 4.320 -0.000 0.000 0.266 80 A C 1.213 178.830 177.584 0.055 0.000 2.529 80 A CA 2.546 54.604 52.037 0.036 0.000 0.955 80 A CB -0.463 18.591 19.000 0.090 0.000 0.765 80 A HN 0.873 nan 8.150 nan 0.000 0.502 81 K N -2.613 117.843 120.400 0.093 0.000 6.195 81 K HA -0.054 4.265 4.320 -0.000 0.000 0.682 81 K C -0.883 175.778 176.600 0.101 0.000 1.565 81 K CA 0.313 56.659 56.287 0.099 0.000 1.637 81 K CB -1.542 30.998 32.500 0.066 0.000 1.930 81 K HN 0.610 nan 8.250 nan 0.000 0.344 82 V N 3.969 123.979 119.914 0.159 0.000 2.607 82 V HA 0.150 4.269 4.120 -0.000 0.000 0.289 82 V C 1.501 177.634 176.094 0.065 0.000 1.053 82 V CA -0.013 62.372 62.300 0.141 0.000 0.996 82 V CB 1.599 33.575 31.823 0.255 0.000 0.995 82 V HN 0.750 nan 8.190 nan 0.000 0.476 83 E N 2.923 123.137 120.200 0.023 0.000 2.075 83 E HA 0.175 4.525 4.350 -0.000 0.000 0.193 83 E C 0.169 176.743 176.600 -0.043 0.000 0.950 83 E CA 0.540 56.936 56.400 -0.006 0.000 0.859 83 E CB 0.564 30.261 29.700 -0.006 0.000 0.846 83 E HN 0.666 nan 8.360 nan 0.000 0.467 84 K N -0.518 119.850 120.400 -0.053 0.000 2.495 84 K HA 0.480 4.799 4.320 -0.000 0.000 0.268 84 K C -1.638 174.897 176.600 -0.108 0.000 1.008 84 K CA -0.785 55.450 56.287 -0.087 0.000 0.882 84 K CB 1.961 34.413 32.500 -0.079 0.000 1.443 84 K HN -0.081 nan 8.250 nan 0.000 0.447 85 L N 0.613 121.749 121.223 -0.146 0.000 2.422 85 L HA 0.480 4.820 4.340 -0.000 0.000 0.264 85 L C -1.211 175.550 176.870 -0.182 0.000 0.984 85 L CA -0.682 54.047 54.840 -0.185 0.000 0.819 85 L CB 1.804 43.672 42.059 -0.319 0.000 1.330 85 L HN 0.818 nan 8.230 nan 0.000 0.410 86 c N 3.005 121.480 118.600 -0.209 0.000 2.391 86 c HA 0.983 5.553 4.570 -0.000 0.000 0.339 86 c C -0.542 173.349 174.090 -0.331 0.000 1.205 86 c CA -0.237 55.930 56.329 -0.269 0.000 1.937 86 c CB 0.937 43.275 42.510 -0.287 0.000 2.341 86 c HN 0.634 nan 8.230 nan 0.000 0.516 87 V N 4.589 124.269 119.914 -0.390 0.000 3.177 87 V HA 0.433 4.552 4.120 -0.000 0.000 0.287 87 V C -1.580 174.317 176.094 -0.328 0.000 1.465 87 V CA -0.574 61.568 62.300 -0.264 0.000 1.020 87 V CB 2.133 33.960 31.823 0.007 0.000 1.152 87 V HN 0.878 nan 8.190 nan 0.000 0.448 88 W N 4.540 125.812 121.300 -0.046 0.000 2.309 88 W HA 0.314 4.974 4.660 -0.001 0.000 0.332 88 W C 1.251 177.670 176.519 -0.167 0.000 0.962 88 W CA -0.618 56.687 57.345 -0.066 0.000 1.497 88 W CB 0.808 30.252 29.460 -0.026 0.000 1.308 88 W HN 0.917 nan 8.180 nan 0.000 0.384 89 N N 1.208 119.813 118.700 -0.158 0.000 2.585 89 N HA -0.183 4.557 4.740 -0.000 0.000 0.188 89 N C 0.591 176.053 175.510 -0.081 0.000 1.102 89 N CA 0.594 53.344 53.050 -0.499 0.000 0.920 89 N CB -0.073 38.258 38.487 -0.261 0.000 0.963 89 N HN 0.247 nan 8.380 nan 0.000 0.447 90 N N 0.578 119.319 118.700 0.070 0.000 2.346 90 N HA 0.122 4.862 4.740 -0.000 0.000 0.225 90 N C -0.747 174.829 175.510 0.111 0.000 1.144 90 N CA 0.029 53.136 53.050 0.095 0.000 0.837 90 N CB 0.306 38.843 38.487 0.083 0.000 1.069 90 N HN 0.130 nan 8.380 nan 0.000 0.487 91 K N -0.945 119.561 120.400 0.176 0.000 2.508 91 K HA 0.424 4.744 4.320 -0.000 0.000 0.260 91 K C -1.256 175.528 176.600 0.306 0.000 0.949 91 K CA -0.603 55.803 56.287 0.199 0.000 0.834 91 K CB 2.193 34.826 32.500 0.222 0.000 1.365 91 K HN 0.005 nan 8.250 nan 0.000 0.437 92 T N 2.161 116.821 114.554 0.176 0.000 2.930 92 T HA 0.535 4.884 4.350 -0.000 0.000 0.313 92 T C -2.549 172.181 174.700 0.050 0.000 1.019 92 T CA -1.634 60.523 62.100 0.095 0.000 1.004 92 T CB 0.464 69.358 68.868 0.044 0.000 0.987 92 T HN 0.308 nan 8.240 nan 0.000 0.456 93 P HA 0.342 nan 4.420 nan 0.000 0.276 93 P C -0.328 177.107 177.300 0.225 0.000 1.252 93 P CA -0.497 62.612 63.100 0.016 0.000 0.802 93 P CB 0.300 31.966 31.700 -0.056 0.000 1.035 94 H N -0.400 118.779 119.070 0.182 0.000 3.094 94 H HA 0.215 4.770 4.556 -0.000 0.000 0.320 94 H C 0.397 175.916 175.328 0.319 0.000 1.000 94 H CA -0.587 55.633 56.048 0.287 0.000 1.413 94 H CB 0.388 30.390 29.762 0.400 0.000 1.405 94 H HN 0.492 nan 8.280 nan 0.000 0.586 95 A N 5.296 128.379 122.820 0.437 0.000 2.309 95 A HA 0.255 4.575 4.320 -0.000 0.000 0.290 95 A C 0.312 178.083 177.584 0.310 0.000 1.206 95 A CA -0.614 51.670 52.037 0.411 0.000 0.850 95 A CB -0.120 19.223 19.000 0.572 0.000 1.118 95 A HN 0.665 nan 8.150 nan 0.000 0.523 96 I N 2.563 123.264 120.570 0.219 0.000 2.533 96 I HA 0.187 4.357 4.170 -0.000 0.000 0.284 96 I C 1.262 177.397 176.117 0.029 0.000 1.109 96 I CA 0.165 61.496 61.300 0.052 0.000 1.412 96 I CB 1.244 39.276 38.000 0.054 0.000 1.396 96 I HN 0.759 nan 8.210 nan 0.000 0.543 97 A N 5.328 127.985 122.820 -0.273 0.000 2.055 97 A HA 0.752 5.072 4.320 -0.000 0.000 0.205 97 A C 0.781 178.197 177.584 -0.280 0.000 1.235 97 A CA 0.645 52.367 52.037 -0.525 0.000 0.822 97 A CB 0.371 18.529 19.000 -1.402 0.000 0.903 97 A HN 0.802 nan 8.150 nan 0.000 0.473 98 A N -0.994 121.689 122.820 -0.229 0.000 2.594 98 A HA 0.612 4.932 4.320 -0.000 0.000 0.296 98 A C -1.426 176.092 177.584 -0.110 0.000 1.056 98 A CA -0.209 51.747 52.037 -0.135 0.000 0.693 98 A CB 0.373 19.299 19.000 -0.124 0.000 1.278 98 A HN 0.660 nan 8.150 nan 0.000 0.408 99 I N 1.273 121.806 120.570 -0.061 0.000 2.689 99 I HA 0.738 4.908 4.170 -0.000 0.000 0.299 99 I C -0.103 175.999 176.117 -0.025 0.000 1.059 99 I CA -0.361 60.916 61.300 -0.039 0.000 1.055 99 I CB 2.211 40.211 38.000 -0.000 0.000 1.243 99 I HN 0.908 nan 8.210 nan 0.000 0.425 100 S N 7.705 123.392 115.700 -0.022 0.000 2.605 100 S HA 0.689 5.159 4.470 -0.000 0.000 0.308 100 S C -0.902 173.700 174.600 0.003 0.000 1.113 100 S CA -0.842 57.350 58.200 -0.014 0.000 1.049 100 S CB 1.332 64.517 63.200 -0.026 0.000 1.001 100 S HN 0.593 nan 8.310 nan 0.000 0.480 101 M N 2.979 122.584 119.600 0.009 0.000 2.393 101 M HA 0.814 5.294 4.480 -0.000 0.000 0.316 101 M C -0.583 175.724 176.300 0.012 0.000 1.087 101 M CA -0.688 54.624 55.300 0.019 0.000 0.937 101 M CB 2.279 34.894 32.600 0.025 0.000 1.668 101 M HN 0.969 nan 8.290 nan 0.000 0.438 102 A N 2.449 125.278 122.820 0.016 0.000 2.565 102 A HA 0.625 4.945 4.320 -0.000 0.000 0.298 102 A C -1.515 176.078 177.584 0.015 0.000 1.062 102 A CA -0.920 51.124 52.037 0.011 0.000 0.723 102 A CB 1.347 20.350 19.000 0.006 0.000 1.282 102 A HN 0.777 nan 8.150 nan 0.000 0.400 103 N N 0.000 118.708 118.700 0.013 0.000 1.763 103 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 103 N CA 0.000 53.059 53.050 0.015 0.000 0.885 103 N CB 0.000 38.496 38.487 0.014 0.000 1.341 103 N HN 0.000 nan 8.380 nan 0.000 0.667