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 1pzk_1_E 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 0.000 174.702 174.700 0.003 0.000 1.109 1 T CA 0.000 62.103 62.100 0.005 0.000 1.349 1 T CB 0.000 68.874 68.868 0.011 0.000 0.612 2 P HA 0.333 nan 4.420 nan 0.000 0.269 2 P C 0.117 177.420 177.300 0.004 0.000 1.209 2 P CA -0.216 62.887 63.100 0.004 0.000 0.776 2 P CB 0.706 32.414 31.700 0.013 0.000 0.876 3 Q N 0.644 120.444 119.800 -0.001 0.000 2.384 3 Q HA 0.067 4.407 4.340 -0.000 0.000 0.207 3 Q C 0.038 176.037 176.000 -0.003 0.000 0.904 3 Q CA 0.427 56.229 55.803 -0.002 0.000 0.933 3 Q CB 0.165 28.901 28.738 -0.003 0.000 1.077 3 Q HN 0.706 nan 8.270 nan 0.000 0.522 4 N N -1.776 116.921 118.700 -0.005 0.000 2.927 4 N HA 0.138 4.878 4.740 -0.000 0.000 0.248 4 N C -0.025 175.478 175.510 -0.012 0.000 1.443 4 N CA -0.645 52.400 53.050 -0.009 0.000 0.870 4 N CB 0.248 38.728 38.487 -0.012 0.000 1.444 4 N HN -0.110 nan 8.380 nan 0.000 0.519 5 I N -0.440 120.118 120.570 -0.020 0.000 2.361 5 I HA -0.215 3.954 4.170 -0.000 0.000 0.251 5 I C 1.013 177.110 176.117 -0.034 0.000 1.133 5 I CA 1.559 62.840 61.300 -0.031 0.000 1.413 5 I CB -0.068 37.905 38.000 -0.044 0.000 1.073 5 I HN 0.729 nan 8.210 nan 0.000 0.424 6 T N 0.426 114.963 114.554 -0.030 0.000 2.737 6 T HA -0.145 4.205 4.350 -0.000 0.000 0.265 6 T C 1.428 176.116 174.700 -0.020 0.000 1.038 6 T CA 1.595 63.677 62.100 -0.030 0.000 1.144 6 T CB -0.259 68.593 68.868 -0.028 0.000 0.866 6 T HN 0.375 nan 8.240 nan 0.000 0.434 7 D N 0.997 121.389 120.400 -0.014 0.000 2.117 7 D HA -0.001 4.639 4.640 -0.000 0.000 0.198 7 D C 2.040 178.341 176.300 0.002 0.000 0.982 7 D CA 0.450 54.443 54.000 -0.010 0.000 0.828 7 D CB -0.479 40.315 40.800 -0.010 0.000 0.967 7 D HN 0.241 nan 8.370 nan 0.000 0.464 8 L N 0.083 121.315 121.223 0.015 0.000 2.017 8 L HA -0.195 4.144 4.340 -0.000 0.000 0.208 8 L C 2.445 179.382 176.870 0.111 0.000 1.073 8 L CA 1.362 56.237 54.840 0.059 0.000 0.745 8 L CB -0.259 41.827 42.059 0.046 0.000 0.894 8 L HN 0.114 nan 8.230 nan 0.000 0.432 9 c N -0.016 118.604 118.600 0.033 0.000 2.413 9 c HA -0.124 4.446 4.570 -0.000 0.000 0.277 9 c C 2.982 177.109 174.090 0.062 0.000 1.265 9 c CA 0.830 57.162 56.329 0.005 0.000 1.752 9 c CB -1.105 41.360 42.510 -0.076 0.000 1.998 9 c HN 0.686 nan 8.230 nan 0.000 0.489 10 A N -0.421 122.412 122.820 0.021 0.000 2.172 10 A HA -0.103 4.217 4.320 -0.000 0.000 0.216 10 A C 1.910 179.467 177.584 -0.044 0.000 1.154 10 A CA 1.211 53.246 52.037 -0.005 0.000 0.701 10 A CB -0.561 18.428 19.000 -0.018 0.000 0.789 10 A HN 0.799 nan 8.150 nan 0.000 0.465 11 E N -1.671 118.492 120.200 -0.061 0.000 2.482 11 E HA -0.010 4.340 4.350 -0.000 0.000 0.196 11 E C -0.776 175.497 176.600 -0.545 0.000 1.047 11 E CA 0.237 56.465 56.400 -0.288 0.000 0.869 11 E CB 0.024 29.504 29.700 -0.366 0.000 0.836 11 E HN 0.771 nan 8.360 nan 0.000 0.520 12 Y N -0.628 119.596 120.300 -0.126 0.000 2.485 12 Y HA 0.297 4.847 4.550 -0.000 0.000 0.345 12 Y C 0.117 175.964 175.900 -0.089 0.000 0.998 12 Y CA -0.974 57.066 58.100 -0.100 0.000 1.059 12 Y CB 1.088 39.555 38.460 0.012 0.000 1.234 12 Y HN -0.096 nan 8.280 nan 0.000 0.461 13 H N 0.444 119.656 119.070 0.236 0.000 2.551 13 H HA 0.212 4.767 4.556 -0.001 0.000 0.358 13 H C -0.171 175.296 175.328 0.232 0.000 1.151 13 H CA -0.153 55.998 56.048 0.171 0.000 1.374 13 H CB 0.359 30.198 29.762 0.128 0.000 1.473 13 H HN 0.717 nan 8.280 nan 0.000 0.574 14 N N -0.640 118.237 118.700 0.295 0.000 2.747 14 N HA -0.195 4.545 4.740 -0.000 0.000 0.249 14 N C -0.912 174.707 175.510 0.182 0.000 1.107 14 N CA 0.806 53.993 53.050 0.228 0.000 0.707 14 N CB -0.929 37.723 38.487 0.275 0.000 1.054 14 N HN 0.704 nan 8.380 nan 0.000 0.555 15 T N -2.420 112.175 114.554 0.069 0.000 2.942 15 T HA 0.675 5.024 4.350 -0.000 0.000 0.289 15 T C -0.537 174.127 174.700 -0.060 0.000 1.044 15 T CA -0.847 61.197 62.100 -0.093 0.000 1.023 15 T CB 2.771 71.496 68.868 -0.237 0.000 1.123 15 T HN 0.289 nan 8.240 nan 0.000 0.512 16 Q N 0.561 120.311 119.800 -0.084 0.000 2.482 16 Q HA 0.539 4.878 4.340 -0.000 0.000 0.286 16 Q C -1.672 174.287 176.000 -0.069 0.000 1.007 16 Q CA -1.212 54.547 55.803 -0.074 0.000 0.801 16 Q CB 1.546 30.232 28.738 -0.087 0.000 1.455 16 Q HN 0.561 nan 8.270 nan 0.000 0.398 17 I N 2.543 123.059 120.570 -0.091 0.000 2.342 17 I HA 0.282 4.452 4.170 -0.000 0.000 0.291 17 I C -0.059 175.982 176.117 -0.125 0.000 1.010 17 I CA -0.237 61.019 61.300 -0.072 0.000 1.308 17 I CB 0.689 38.648 38.000 -0.069 0.000 1.400 17 I HN 0.628 nan 8.210 nan 0.000 0.488 18 H N 4.537 123.577 119.070 -0.050 0.000 2.467 18 H HA 0.312 4.868 4.556 -0.000 0.000 0.326 18 H C -0.358 174.902 175.328 -0.114 0.000 1.094 18 H CA -0.394 55.630 56.048 -0.040 0.000 1.253 18 H CB 1.678 31.442 29.762 0.005 0.000 1.439 18 H HN 0.406 nan 8.280 nan 0.000 0.479 19 T N 5.216 119.774 114.554 0.006 0.000 2.749 19 T HA 0.133 4.483 4.350 -0.000 0.000 0.287 19 T C 1.188 175.836 174.700 -0.087 0.000 0.970 19 T CA -0.594 61.476 62.100 -0.050 0.000 0.980 19 T CB 0.935 69.779 68.868 -0.039 0.000 0.924 19 T HN 0.291 nan 8.240 nan 0.000 0.456 20 L N 2.215 123.333 121.223 -0.174 0.000 2.433 20 L HA 0.289 4.629 4.340 -0.000 0.000 0.200 20 L C 1.037 177.831 176.870 -0.127 0.000 1.059 20 L CA 0.620 55.298 54.840 -0.270 0.000 0.835 20 L CB -0.998 40.654 42.059 -0.678 0.000 1.076 20 L HN 0.661 nan 8.230 nan 0.000 0.481 21 N N 2.163 120.815 118.700 -0.081 0.000 2.705 21 N HA -0.215 4.525 4.740 -0.000 0.000 0.255 21 N C -0.420 175.107 175.510 0.029 0.000 1.008 21 N CA 1.054 54.095 53.050 -0.016 0.000 0.742 21 N CB -0.801 37.679 38.487 -0.011 0.000 0.906 21 N HN 0.466 nan 8.380 nan 0.000 0.541 22 D N -0.584 119.861 120.400 0.074 0.000 2.648 22 D HA 0.225 4.864 4.640 -0.000 0.000 0.244 22 D C -0.695 175.790 176.300 0.309 0.000 1.244 22 D CA -0.676 53.430 54.000 0.178 0.000 0.772 22 D CB 1.085 42.014 40.800 0.216 0.000 1.379 22 D HN 0.202 nan 8.370 nan 0.000 0.428 23 K N 1.218 121.776 120.400 0.263 0.000 2.180 23 K HA 0.442 4.762 4.320 -0.000 0.000 0.251 23 K C 0.117 176.885 176.600 0.281 0.000 1.014 23 K CA -0.537 55.892 56.287 0.238 0.000 0.913 23 K CB 0.760 33.327 32.500 0.111 0.000 1.008 23 K HN 0.375 nan 8.250 nan 0.000 0.490 24 I N 2.224 122.863 120.570 0.114 0.000 2.556 24 I HA -0.030 4.140 4.170 -0.000 0.000 0.284 24 I C 0.828 177.014 176.117 0.114 0.000 1.114 24 I CA -0.199 61.004 61.300 -0.161 0.000 1.418 24 I CB 0.350 38.337 38.000 -0.022 0.000 1.394 24 I HN 0.691 nan 8.210 nan 0.000 0.552 25 F N 5.130 125.013 119.950 -0.113 0.000 2.219 25 F HA 0.016 4.543 4.527 -0.000 0.000 0.294 25 F C 1.205 177.061 175.800 0.093 0.000 1.086 25 F CA 0.524 58.550 58.000 0.042 0.000 1.330 25 F CB 0.367 39.373 39.000 0.011 0.000 1.047 25 F HN 0.527 nan 8.300 nan 0.000 0.495 26 S N -1.415 114.287 115.700 0.002 0.000 2.556 26 S HA 0.413 4.883 4.470 -0.000 0.000 0.271 26 S C -1.636 172.761 174.600 -0.338 0.000 1.135 26 S CA -0.604 57.449 58.200 -0.244 0.000 0.858 26 S CB 1.619 64.761 63.200 -0.096 0.000 1.114 26 S HN 0.224 nan 8.310 nan 0.000 0.468 27 Y N 1.125 121.004 120.300 -0.702 0.000 2.361 27 Y HA 0.651 5.201 4.550 -0.001 0.000 0.337 27 Y C -0.980 174.724 175.900 -0.328 0.000 0.965 27 Y CA -0.125 57.661 58.100 -0.524 0.000 1.091 27 Y CB 2.148 40.185 38.460 -0.706 0.000 1.182 27 Y HN 0.885 nan 8.280 nan 0.000 0.450 28 T N 6.519 120.579 114.554 -0.824 0.000 2.861 28 T HA 0.436 4.786 4.350 -0.000 0.000 0.287 28 T C -1.363 172.928 174.700 -0.683 0.000 1.003 28 T CA -0.860 60.913 62.100 -0.545 0.000 0.977 28 T CB 1.406 70.092 68.868 -0.302 0.000 0.996 28 T HN 0.723 nan 8.240 nan 0.000 0.448 29 E N 0.635 120.610 120.200 -0.374 0.000 2.340 29 E HA 0.710 5.060 4.350 -0.000 0.000 0.273 29 E C -1.317 175.225 176.600 -0.097 0.000 0.891 29 E CA -0.946 55.321 56.400 -0.221 0.000 0.757 29 E CB 2.060 31.706 29.700 -0.089 0.000 1.231 29 E HN 0.418 nan 8.360 nan 0.000 0.439 30 S N 1.847 117.506 115.700 -0.068 0.000 2.538 30 S HA 0.380 4.850 4.470 -0.000 0.000 0.288 30 S C -0.098 174.489 174.600 -0.022 0.000 1.108 30 S CA -0.815 57.360 58.200 -0.042 0.000 0.971 30 S CB 1.003 64.175 63.200 -0.047 0.000 1.041 30 S HN 0.639 nan 8.310 nan 0.000 0.483 31 L N 2.967 124.182 121.223 -0.014 0.000 2.693 31 L HA 0.716 5.056 4.340 -0.000 0.000 0.235 31 L C 0.784 177.649 176.870 -0.009 0.000 1.127 31 L CA -0.153 54.683 54.840 -0.008 0.000 0.914 31 L CB -0.602 41.456 42.059 -0.002 0.000 1.193 31 L HN 0.584 nan 8.230 nan 0.000 0.502 32 A N 0.984 123.797 122.820 -0.013 0.000 2.498 32 A HA 0.527 4.847 4.320 -0.000 0.000 0.239 32 A C 1.003 178.581 177.584 -0.010 0.000 1.068 32 A CA 0.245 52.276 52.037 -0.011 0.000 0.766 32 A CB -0.435 18.557 19.000 -0.014 0.000 1.003 32 A HN 0.464 nan 8.150 nan 0.000 0.497 33 G N 1.227 110.023 108.800 -0.007 0.000 2.272 33 G HA2 0.389 4.349 3.960 -0.000 0.000 0.247 33 G HA3 0.389 4.349 3.960 -0.000 0.000 0.247 33 G C 0.533 175.429 174.900 -0.006 0.000 1.272 33 G CA 0.155 45.252 45.100 -0.006 0.000 0.921 33 G HN 0.944 nan 8.290 nan 0.000 0.495 34 K N 0.574 120.971 120.400 -0.005 0.000 3.547 34 K HA -0.143 4.177 4.320 -0.000 0.000 0.309 34 K C 0.713 177.311 176.600 -0.005 0.000 1.324 34 K CA 1.108 57.392 56.287 -0.004 0.000 0.988 34 K CB -0.948 31.550 32.500 -0.003 0.000 1.261 34 K HN 0.598 nan 8.250 nan 0.000 0.444 35 R N 1.029 121.524 120.500 -0.009 0.000 2.734 35 R HA 0.137 4.477 4.340 -0.000 0.000 0.395 35 R C -0.738 175.552 176.300 -0.016 0.000 1.096 35 R CA -0.242 55.851 56.100 -0.012 0.000 1.071 35 R CB 0.457 30.748 30.300 -0.015 0.000 1.348 35 R HN 0.146 nan 8.270 nan 0.000 0.600 36 E N 2.399 122.591 120.200 -0.013 0.000 1.814 36 E HA 0.180 4.529 4.350 -0.000 0.000 0.264 36 E C 0.561 177.151 176.600 -0.016 0.000 1.179 36 E CA 0.119 56.510 56.400 -0.015 0.000 0.972 36 E CB 0.329 30.022 29.700 -0.012 0.000 1.077 36 E HN 0.294 nan 8.360 nan 0.000 0.417 37 M N -0.625 118.961 119.600 -0.023 0.000 2.683 37 M HA 0.861 5.341 4.480 -0.000 0.000 0.274 37 M C -1.553 174.713 176.300 -0.057 0.000 1.272 37 M CA -1.227 54.059 55.300 -0.025 0.000 0.833 37 M CB 1.913 34.502 32.600 -0.018 0.000 1.708 37 M HN 0.159 nan 8.290 nan 0.000 0.463 38 A N 1.545 124.329 122.820 -0.060 0.000 2.380 38 A HA 0.943 5.263 4.320 -0.000 0.000 0.315 38 A C -1.279 176.226 177.584 -0.132 0.000 1.101 38 A CA -0.823 51.120 52.037 -0.156 0.000 0.771 38 A CB 1.428 20.362 19.000 -0.110 0.000 1.287 38 A HN 0.840 nan 8.150 nan 0.000 0.436 39 I N 2.123 122.551 120.570 -0.236 0.000 2.569 39 I HA 0.454 4.624 4.170 -0.000 0.000 0.290 39 I C -0.632 175.376 176.117 -0.181 0.000 1.088 39 I CA -0.442 60.775 61.300 -0.139 0.000 1.047 39 I CB 1.958 39.885 38.000 -0.122 0.000 1.237 39 I HN 0.728 nan 8.210 nan 0.000 0.421 40 I N 2.252 122.800 120.570 -0.038 0.000 2.740 40 I HA 0.862 5.032 4.170 -0.000 0.000 0.303 40 I C -0.276 175.837 176.117 -0.006 0.000 1.044 40 I CA -0.380 60.895 61.300 -0.041 0.000 1.064 40 I CB 2.358 40.369 38.000 0.019 0.000 1.249 40 I HN 0.593 nan 8.210 nan 0.000 0.433 41 T N 0.316 114.821 114.554 -0.082 0.000 2.901 41 T HA 0.703 5.053 4.350 -0.000 0.000 0.293 41 T C -0.909 173.679 174.700 -0.186 0.000 1.084 41 T CA -0.544 61.546 62.100 -0.017 0.000 1.008 41 T CB 1.721 70.621 68.868 0.053 0.000 1.170 41 T HN 0.464 nan 8.240 nan 0.000 0.509 42 F N 0.616 120.660 119.950 0.157 0.000 2.575 42 F HA 0.524 5.051 4.527 -0.000 0.000 0.330 42 F C 1.788 177.560 175.800 -0.047 0.000 1.056 42 F CA -1.343 56.749 58.000 0.153 0.000 0.964 42 F CB 2.021 41.113 39.000 0.154 0.000 1.258 42 F HN 0.823 nan 8.300 nan 0.000 0.484 43 K N -0.154 120.303 120.400 0.095 0.000 2.362 43 K HA -0.152 4.167 4.320 -0.000 0.000 0.200 43 K C 0.778 177.278 176.600 -0.166 0.000 1.046 43 K CA 1.663 57.783 56.287 -0.279 0.000 0.952 43 K CB -0.437 32.001 32.500 -0.103 0.000 0.753 43 K HN 0.626 nan 8.250 nan 0.000 0.466 44 N N 0.671 119.368 118.700 -0.004 0.000 2.571 44 N HA -0.013 4.727 4.740 -0.000 0.000 0.189 44 N C 1.140 176.627 175.510 -0.038 0.000 1.154 44 N CA 1.011 54.055 53.050 -0.011 0.000 0.907 44 N CB 0.242 38.748 38.487 0.032 0.000 0.977 44 N HN 0.504 nan 8.380 nan 0.000 0.449 45 G N -1.487 107.273 108.800 -0.068 0.000 2.195 45 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.246 45 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.246 45 G C 0.239 175.092 174.900 -0.079 0.000 0.984 45 G CA 0.139 45.186 45.100 -0.088 0.000 0.633 45 G HN 0.825 nan 8.290 nan 0.000 0.525 46 A N 0.377 123.184 122.820 -0.022 0.000 2.477 46 A HA 0.621 4.941 4.320 -0.000 0.000 0.246 46 A C 0.553 177.998 177.584 -0.233 0.000 1.078 46 A CA 1.498 53.440 52.037 -0.157 0.000 0.770 46 A CB 0.337 19.325 19.000 -0.020 0.000 1.011 46 A HN 0.826 nan 8.150 nan 0.000 0.494 47 T N 2.358 116.549 114.554 -0.605 0.000 2.861 47 T HA 0.673 5.023 4.350 -0.000 0.000 0.287 47 T C -1.003 173.191 174.700 -0.844 0.000 1.003 47 T CA 0.056 61.873 62.100 -0.472 0.000 0.977 47 T CB 0.544 69.249 68.868 -0.270 0.000 0.996 47 T HN 0.393 nan 8.240 nan 0.000 0.448 48 F N 1.448 121.414 119.950 0.028 0.000 2.599 48 F HA 0.569 5.096 4.527 -0.001 0.000 0.311 48 F C 0.048 175.873 175.800 0.042 0.000 1.076 48 F CA -1.144 56.885 58.000 0.048 0.000 0.937 48 F CB 2.033 41.085 39.000 0.087 0.000 1.282 48 F HN 0.482 nan 8.300 nan 0.000 0.460 49 Q N 0.175 120.125 119.800 0.251 0.000 2.399 49 Q HA 0.834 5.174 4.340 -0.000 0.000 0.276 49 Q C -1.911 174.191 176.000 0.170 0.000 1.098 49 Q CA -1.148 54.745 55.803 0.150 0.000 0.827 49 Q CB 2.526 31.326 28.738 0.103 0.000 1.386 49 Q HN 0.433 nan 8.270 nan 0.000 0.443 50 V N 2.115 122.098 119.914 0.115 0.000 2.350 50 V HA 0.180 4.300 4.120 -0.000 0.000 0.276 50 V C 0.003 176.150 176.094 0.088 0.000 1.028 50 V CA -0.546 61.824 62.300 0.117 0.000 0.860 50 V CB 0.946 32.823 31.823 0.089 0.000 0.990 50 V HN 0.774 nan 8.190 nan 0.000 0.453 51 E N 2.577 122.849 120.200 0.119 0.000 2.418 51 E HA 0.137 4.487 4.350 -0.000 0.000 0.261 51 E C -0.348 176.274 176.600 0.036 0.000 1.070 51 E CA -0.359 56.101 56.400 0.099 0.000 0.931 51 E CB 1.015 30.820 29.700 0.174 0.000 0.954 51 E HN 0.474 nan 8.360 nan 0.000 0.439 52 V N 4.395 124.327 119.914 0.031 0.000 2.617 52 V HA -0.016 4.104 4.120 -0.000 0.000 0.304 52 V C -1.990 174.091 176.094 -0.022 0.000 1.040 52 V CA -1.004 61.295 62.300 -0.001 0.000 1.149 52 V CB -0.046 31.783 31.823 0.010 0.000 0.914 52 V HN 0.603 nan 8.190 nan 0.000 0.487 53 P HA 0.312 nan 4.420 nan 0.000 0.264 53 P C 0.238 177.545 177.300 0.012 0.000 1.193 53 P CA 0.589 63.573 63.100 -0.193 0.000 0.763 53 P CB 0.603 32.208 31.700 -0.159 0.000 0.810 54 G N 0.511 109.442 108.800 0.217 0.000 2.827 54 G HA2 0.373 4.333 3.960 -0.000 0.000 0.296 54 G HA3 0.373 4.333 3.960 -0.000 0.000 0.296 54 G C 0.685 175.671 174.900 0.142 0.000 1.362 54 G CA -0.180 45.017 45.100 0.161 0.000 0.809 54 G HN 0.331 nan 8.290 nan 0.000 0.522 55 S N -0.598 115.130 115.700 0.046 0.000 2.515 55 S HA -0.141 4.329 4.470 -0.000 0.000 0.231 55 S C 1.896 176.476 174.600 -0.033 0.000 0.987 55 S CA 1.645 59.853 58.200 0.013 0.000 0.936 55 S CB -0.136 63.062 63.200 -0.003 0.000 0.766 55 S HN 0.703 nan 8.310 nan 0.000 0.528 56 Q N 1.048 120.783 119.800 -0.108 0.000 2.297 56 Q HA -0.071 4.268 4.340 -0.000 0.000 0.204 56 Q C -0.008 175.804 176.000 -0.312 0.000 0.962 56 Q CA 0.843 56.495 55.803 -0.252 0.000 0.879 56 Q CB -0.740 27.761 28.738 -0.395 0.000 0.947 56 Q HN 0.694 nan 8.270 nan 0.000 0.462 57 H N 1.699 120.721 119.070 -0.081 0.000 2.525 57 H HA 0.349 4.905 4.556 -0.000 0.000 0.339 57 H C 0.555 175.869 175.328 -0.024 0.000 1.109 57 H CA -0.434 55.579 56.048 -0.059 0.000 1.352 57 H CB 1.135 30.868 29.762 -0.049 0.000 1.461 57 H HN 0.283 nan 8.280 nan 0.000 0.533 58 I N -1.049 119.586 120.570 0.109 0.000 2.934 58 I HA 0.170 4.339 4.170 -0.000 0.000 0.315 58 I C 0.636 176.798 176.117 0.075 0.000 0.997 58 I CA -0.796 60.549 61.300 0.074 0.000 1.184 58 I CB 0.949 38.987 38.000 0.063 0.000 1.400 58 I HN 0.269 nan 8.210 nan 0.000 0.549 59 D N 1.581 122.012 120.400 0.052 0.000 2.123 59 D HA -0.182 4.458 4.640 -0.000 0.000 0.196 59 D C 2.295 178.619 176.300 0.041 0.000 0.992 59 D CA 2.120 56.144 54.000 0.040 0.000 0.833 59 D CB -0.219 40.599 40.800 0.030 0.000 0.954 59 D HN 0.786 nan 8.370 nan 0.000 0.455 60 S N 0.064 115.793 115.700 0.049 0.000 2.469 60 S HA -0.160 4.310 4.470 -0.000 0.000 0.238 60 S C 1.724 176.358 174.600 0.056 0.000 0.998 60 S CA 0.699 58.928 58.200 0.049 0.000 0.957 60 S CB -0.313 62.919 63.200 0.055 0.000 0.764 60 S HN 0.327 nan 8.310 nan 0.000 0.514 61 Q N 0.720 120.562 119.800 0.070 0.000 2.389 61 Q HA 0.123 4.463 4.340 -0.000 0.000 0.204 61 Q C 1.955 177.969 176.000 0.023 0.000 0.944 61 Q CA 0.459 56.308 55.803 0.077 0.000 0.908 61 Q CB -0.039 28.785 28.738 0.144 0.000 1.002 61 Q HN 0.591 nan 8.270 nan 0.000 0.493 62 K N 1.163 121.567 120.400 0.006 0.000 2.009 62 K HA -0.159 4.161 4.320 -0.000 0.000 0.210 62 K C 1.877 178.467 176.600 -0.017 0.000 1.049 62 K CA 1.159 57.430 56.287 -0.028 0.000 0.929 62 K CB -0.076 32.414 32.500 -0.017 0.000 0.714 62 K HN 0.105 nan 8.250 nan 0.000 0.440 63 K N 0.468 120.869 120.400 0.002 0.000 2.097 63 K HA -0.084 4.236 4.320 -0.000 0.000 0.206 63 K C 2.181 178.787 176.600 0.011 0.000 1.049 63 K CA 1.120 57.411 56.287 0.007 0.000 0.933 63 K CB -0.093 32.414 32.500 0.012 0.000 0.717 63 K HN 0.143 nan 8.250 nan 0.000 0.442 64 A N 1.170 124.002 122.820 0.019 0.000 1.968 64 A HA -0.091 4.228 4.320 -0.000 0.000 0.217 64 A C 2.035 179.635 177.584 0.027 0.000 1.169 64 A CA 1.004 53.059 52.037 0.029 0.000 0.638 64 A CB -0.431 18.597 19.000 0.046 0.000 0.812 64 A HN 0.149 nan 8.150 nan 0.000 0.446 65 I N -0.146 120.427 120.570 0.006 0.000 2.179 65 I HA -0.227 3.942 4.170 -0.000 0.000 0.242 65 I C 2.402 178.521 176.117 0.004 0.000 1.088 65 I CA 1.289 62.583 61.300 -0.009 0.000 1.357 65 I CB -0.308 37.635 38.000 -0.096 0.000 1.051 65 I HN 0.272 nan 8.210 nan 0.000 0.409 66 E N 0.562 120.761 120.200 -0.002 0.000 2.085 66 E HA -0.260 4.090 4.350 -0.000 0.000 0.194 66 E C 2.139 178.752 176.600 0.022 0.000 0.994 66 E CA 1.072 57.478 56.400 0.010 0.000 0.801 66 E CB -0.487 29.216 29.700 0.004 0.000 0.743 66 E HN 0.454 nan 8.360 nan 0.000 0.453 67 R N 0.269 120.781 120.500 0.021 0.000 2.081 67 R HA -0.141 4.199 4.340 -0.000 0.000 0.235 67 R C 2.338 178.658 176.300 0.033 0.000 1.131 67 R CA 1.695 57.810 56.100 0.024 0.000 0.960 67 R CB -0.216 30.097 30.300 0.022 0.000 0.856 67 R HN 0.077 nan 8.270 nan 0.000 0.436 68 M N 1.269 120.894 119.600 0.041 0.000 2.108 68 M HA -0.142 4.338 4.480 -0.000 0.000 0.261 68 M C 1.653 177.999 176.300 0.076 0.000 1.066 68 M CA 1.839 57.172 55.300 0.056 0.000 1.107 68 M CB -0.006 32.632 32.600 0.064 0.000 1.356 68 M HN 0.029 nan 8.290 nan 0.000 0.406 69 K N -0.215 120.234 120.400 0.081 0.000 2.097 69 K HA -0.149 4.170 4.320 -0.000 0.000 0.206 69 K C 1.600 178.259 176.600 0.097 0.000 1.049 69 K CA 1.482 57.844 56.287 0.124 0.000 0.933 69 K CB -0.358 32.211 32.500 0.114 0.000 0.717 69 K HN 0.374 nan 8.250 nan 0.000 0.442 70 D N 0.241 120.671 120.400 0.050 0.000 2.104 70 D HA -0.138 4.501 4.640 -0.000 0.000 0.194 70 D C 1.873 178.173 176.300 -0.001 0.000 0.994 70 D CA 1.429 55.437 54.000 0.014 0.000 0.830 70 D CB -0.507 40.299 40.800 0.010 0.000 0.959 70 D HN 0.122 nan 8.370 nan 0.000 0.452 71 T N 1.098 115.665 114.554 0.021 0.000 2.746 71 T HA -0.050 4.300 4.350 -0.000 0.000 0.267 71 T C 2.201 176.916 174.700 0.025 0.000 1.039 71 T CA 0.544 62.656 62.100 0.020 0.000 1.142 71 T CB -0.247 68.640 68.868 0.032 0.000 0.866 71 T HN 0.119 nan 8.240 nan 0.000 0.444 72 L N 0.511 121.772 121.223 0.063 0.000 2.083 72 L HA -0.054 4.286 4.340 -0.000 0.000 0.209 72 L C 2.845 179.692 176.870 -0.038 0.000 1.083 72 L CA 1.294 56.197 54.840 0.104 0.000 0.752 72 L CB -0.540 41.662 42.059 0.238 0.000 0.899 72 L HN 0.177 nan 8.230 nan 0.000 0.433 73 R N 0.551 120.903 120.500 -0.247 0.000 2.073 73 R HA -0.207 4.133 4.340 -0.000 0.000 0.234 73 R C 2.309 178.467 176.300 -0.236 0.000 1.134 73 R CA 1.767 57.508 56.100 -0.599 0.000 0.952 73 R CB -0.260 29.709 30.300 -0.552 0.000 0.850 73 R HN 0.200 nan 8.270 nan 0.000 0.433 74 I N 0.982 121.479 120.570 -0.123 0.000 2.439 74 I HA -0.068 4.102 4.170 -0.000 0.000 0.251 74 I C 2.051 178.138 176.117 -0.050 0.000 1.139 74 I CA 1.276 62.531 61.300 -0.075 0.000 1.438 74 I CB -0.173 37.796 38.000 -0.051 0.000 1.085 74 I HN 0.293 nan 8.210 nan 0.000 0.427 75 A N -0.150 122.659 122.820 -0.017 0.000 1.877 75 A HA -0.303 4.017 4.320 -0.000 0.000 0.216 75 A C 2.376 179.960 177.584 0.000 0.000 1.186 75 A CA 2.059 54.102 52.037 0.009 0.000 0.620 75 A CB -1.387 17.645 19.000 0.054 0.000 0.822 75 A HN 0.595 nan 8.150 nan 0.000 0.443 76 Y N 0.586 120.835 120.300 -0.084 0.000 2.097 76 Y HA -0.190 4.360 4.550 -0.000 0.000 0.282 76 Y C 1.923 177.770 175.900 -0.090 0.000 1.152 76 Y CA 2.059 60.106 58.100 -0.087 0.000 1.136 76 Y CB -0.410 37.980 38.460 -0.116 0.000 0.975 76 Y HN 0.203 nan 8.280 nan 0.000 0.498 77 L N -0.324 120.757 121.223 -0.238 0.000 2.201 77 L HA -0.132 4.207 4.340 -0.000 0.000 0.212 77 L C 2.186 178.917 176.870 -0.233 0.000 1.105 77 L CA 1.670 56.342 54.840 -0.281 0.000 0.775 77 L CB -0.740 41.251 42.059 -0.113 0.000 0.913 77 L HN 0.417 nan 8.230 nan 0.000 0.440 78 T N -4.643 109.811 114.554 -0.166 0.000 3.107 78 T HA 0.078 4.428 4.350 -0.000 0.000 0.249 78 T C 0.629 175.259 174.700 -0.116 0.000 1.096 78 T CA -0.176 61.854 62.100 -0.117 0.000 1.012 78 T CB -0.003 68.823 68.868 -0.069 0.000 0.977 78 T HN 0.366 nan 8.240 nan 0.000 0.527 79 E N 0.330 120.432 120.200 -0.164 0.000 2.513 79 E HA -0.164 4.185 4.350 -0.000 0.000 0.257 79 E C 0.201 176.780 176.600 -0.036 0.000 1.098 79 E CA 0.050 56.380 56.400 -0.118 0.000 0.752 79 E CB -2.100 27.533 29.700 -0.112 0.000 1.324 79 E HN 0.836 nan 8.360 nan 0.000 0.403 80 A N 1.320 124.128 122.820 -0.019 0.000 2.440 80 A HA 0.208 4.528 4.320 -0.000 0.000 0.251 80 A C 0.468 178.086 177.584 0.057 0.000 1.089 80 A CA 0.066 52.111 52.037 0.015 0.000 0.779 80 A CB 0.477 19.486 19.000 0.014 0.000 1.022 80 A HN 0.164 nan 8.150 nan 0.000 0.492 81 K N 1.655 122.089 120.400 0.057 0.000 2.379 81 K HA 0.276 4.596 4.320 -0.000 0.000 0.284 81 K C -0.722 175.931 176.600 0.088 0.000 1.044 81 K CA -0.153 56.184 56.287 0.084 0.000 0.974 81 K CB 0.837 33.371 32.500 0.057 0.000 0.962 81 K HN 0.425 nan 8.250 nan 0.000 0.474 82 V N 3.950 123.948 119.914 0.139 0.000 2.406 82 V HA -0.001 4.118 4.120 -0.000 0.000 0.272 82 V C 1.489 177.593 176.094 0.017 0.000 1.043 82 V CA -0.019 62.345 62.300 0.106 0.000 0.915 82 V CB 0.983 32.940 31.823 0.224 0.000 0.988 82 V HN 0.876 nan 8.190 nan 0.000 0.466 83 E N 4.739 124.935 120.200 -0.007 0.000 2.011 83 E HA 0.018 4.368 4.350 -0.000 0.000 0.191 83 E C 0.341 176.898 176.600 -0.072 0.000 0.979 83 E CA 0.869 57.250 56.400 -0.032 0.000 0.822 83 E CB 0.372 30.059 29.700 -0.021 0.000 0.782 83 E HN 0.637 nan 8.360 nan 0.000 0.459 84 K N -0.022 120.333 120.400 -0.074 0.000 2.435 84 K HA 0.503 4.822 4.320 -0.000 0.000 0.251 84 K C -1.149 175.375 176.600 -0.126 0.000 0.954 84 K CA -0.580 55.648 56.287 -0.098 0.000 0.820 84 K CB 2.257 34.716 32.500 -0.069 0.000 1.292 84 K HN 0.050 nan 8.250 nan 0.000 0.436 85 L N 1.287 122.407 121.223 -0.173 0.000 2.341 85 L HA 0.451 4.790 4.340 -0.000 0.000 0.278 85 L C -0.649 176.139 176.870 -0.137 0.000 1.005 85 L CA -1.048 53.666 54.840 -0.211 0.000 0.818 85 L CB 1.874 43.658 42.059 -0.458 0.000 1.259 85 L HN 0.678 nan 8.230 nan 0.000 0.418 86 c N 5.192 123.699 118.600 -0.155 0.000 2.347 86 c HA 0.722 5.292 4.570 -0.000 0.000 0.353 86 c C 0.210 174.153 174.090 -0.246 0.000 1.273 86 c CA -0.411 55.804 56.329 -0.190 0.000 1.861 86 c CB -0.129 42.235 42.510 -0.243 0.000 2.420 86 c HN 0.616 nan 8.230 nan 0.000 0.542 87 V N 4.744 124.551 119.914 -0.178 0.000 2.962 87 V HA 0.687 4.806 4.120 -0.000 0.000 0.313 87 V C -0.804 175.159 176.094 -0.218 0.000 1.099 87 V CA -0.936 61.298 62.300 -0.109 0.000 0.971 87 V CB 1.662 33.624 31.823 0.232 0.000 1.028 87 V HN 0.921 nan 8.190 nan 0.000 0.430 88 W N 3.429 124.736 121.300 0.011 0.000 2.311 88 W HA 0.332 4.992 4.660 -0.000 0.000 0.310 88 W C 0.465 176.897 176.519 -0.146 0.000 1.274 88 W CA -0.074 57.248 57.345 -0.039 0.000 1.215 88 W CB 1.294 30.741 29.460 -0.022 0.000 1.227 88 W HN 1.012 nan 8.180 nan 0.000 0.523 89 N N 1.188 119.851 118.700 -0.062 0.000 2.235 89 N HA -0.134 4.605 4.740 -0.000 0.000 0.209 89 N C 0.278 175.713 175.510 -0.124 0.000 1.122 89 N CA -0.003 52.769 53.050 -0.463 0.000 0.845 89 N CB -0.502 37.725 38.487 -0.433 0.000 1.004 89 N HN 0.257 nan 8.380 nan 0.000 0.499 90 N N 0.162 118.884 118.700 0.036 0.000 2.295 90 N HA 0.062 4.802 4.740 -0.000 0.000 0.221 90 N C -0.538 175.010 175.510 0.064 0.000 1.129 90 N CA -0.018 53.065 53.050 0.055 0.000 0.836 90 N CB 0.339 38.859 38.487 0.056 0.000 1.040 90 N HN -0.014 nan 8.380 nan 0.000 0.494 91 K N -0.324 120.136 120.400 0.100 0.000 2.443 91 K HA 0.480 4.800 4.320 -0.000 0.000 0.251 91 K C -0.948 175.764 176.600 0.187 0.000 0.972 91 K CA -0.407 55.951 56.287 0.118 0.000 0.833 91 K CB 1.954 34.528 32.500 0.123 0.000 1.317 91 K HN -0.082 nan 8.250 nan 0.000 0.441 92 T N 3.031 117.666 114.554 0.134 0.000 2.840 92 T HA 0.413 4.763 4.350 -0.000 0.000 0.287 92 T C -2.382 172.359 174.700 0.068 0.000 0.991 92 T CA -1.304 60.865 62.100 0.116 0.000 0.964 92 T CB 1.592 70.503 68.868 0.072 0.000 0.954 92 T HN 0.276 nan 8.240 nan 0.000 0.438 93 P HA 0.216 nan 4.420 nan 0.000 0.271 93 P C -0.168 177.252 177.300 0.201 0.000 1.233 93 P CA -0.484 62.636 63.100 0.034 0.000 0.789 93 P CB 0.314 31.986 31.700 -0.048 0.000 0.951 94 H N -0.562 118.550 119.070 0.070 0.000 3.038 94 H HA 0.267 4.823 4.556 -0.001 0.000 0.338 94 H C 0.375 175.880 175.328 0.296 0.000 1.041 94 H CA 0.055 56.234 56.048 0.218 0.000 1.394 94 H CB -0.347 29.596 29.762 0.303 0.000 1.357 94 H HN 0.414 nan 8.280 nan 0.000 0.600 95 A N 4.657 127.729 122.820 0.420 0.000 2.276 95 A HA 0.405 4.725 4.320 -0.000 0.000 0.316 95 A C 0.232 178.061 177.584 0.408 0.000 1.229 95 A CA -0.738 51.539 52.037 0.400 0.000 0.851 95 A CB 0.155 19.392 19.000 0.394 0.000 1.165 95 A HN 0.693 nan 8.150 nan 0.000 0.513 96 I N 2.476 123.223 120.570 0.295 0.000 2.598 96 I HA 0.131 4.300 4.170 -0.000 0.000 0.284 96 I C 1.330 177.533 176.117 0.143 0.000 1.140 96 I CA 0.229 61.614 61.300 0.142 0.000 1.420 96 I CB 1.361 39.419 38.000 0.097 0.000 1.387 96 I HN 0.796 nan 8.210 nan 0.000 0.553 97 A N 5.437 128.142 122.820 -0.191 0.000 2.035 97 A HA 0.702 5.022 4.320 -0.000 0.000 0.208 97 A C 0.816 178.269 177.584 -0.219 0.000 1.206 97 A CA 0.734 52.528 52.037 -0.405 0.000 0.773 97 A CB 0.287 18.516 19.000 -1.286 0.000 0.878 97 A HN 0.759 nan 8.150 nan 0.000 0.469 98 A N -1.069 121.636 122.820 -0.192 0.000 2.612 98 A HA 0.688 5.008 4.320 -0.000 0.000 0.293 98 A C -1.366 176.161 177.584 -0.095 0.000 1.075 98 A CA -0.259 51.706 52.037 -0.118 0.000 0.680 98 A CB 0.722 19.644 19.000 -0.130 0.000 1.279 98 A HN 0.659 nan 8.150 nan 0.000 0.411 99 I N 1.025 121.561 120.570 -0.056 0.000 2.686 99 I HA 0.668 4.838 4.170 -0.000 0.000 0.295 99 I C -0.313 175.786 176.117 -0.029 0.000 1.114 99 I CA -0.298 60.977 61.300 -0.042 0.000 1.038 99 I CB 2.252 40.248 38.000 -0.006 0.000 1.238 99 I HN 0.881 nan 8.210 nan 0.000 0.420 100 S N 7.182 122.863 115.700 -0.030 0.000 2.513 100 S HA 0.740 5.210 4.470 -0.000 0.000 0.299 100 S C -0.811 173.786 174.600 -0.005 0.000 1.087 100 S CA -0.888 57.302 58.200 -0.018 0.000 1.012 100 S CB 1.947 65.132 63.200 -0.025 0.000 1.044 100 S HN 0.616 nan 8.310 nan 0.000 0.485 101 M N 2.234 121.837 119.600 0.004 0.000 2.321 101 M HA 0.746 5.226 4.480 -0.000 0.000 0.315 101 M C -0.680 175.625 176.300 0.008 0.000 1.052 101 M CA -0.498 54.810 55.300 0.013 0.000 0.936 101 M CB 2.229 34.842 32.600 0.021 0.000 1.639 101 M HN 1.021 nan 8.290 nan 0.000 0.433 102 A N 3.043 125.868 122.820 0.009 0.000 2.589 102 A HA 0.828 5.148 4.320 -0.000 0.000 0.296 102 A C -0.772 176.818 177.584 0.010 0.000 1.062 102 A CA -0.795 51.245 52.037 0.006 0.000 0.686 102 A CB 1.272 20.272 19.000 0.000 0.000 1.282 102 A HN 0.934 nan 8.150 nan 0.000 0.404 103 N N 0.000 118.705 118.700 0.008 0.000 1.763 103 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 103 N CA 0.000 53.055 53.050 0.009 0.000 0.885 103 N CB 0.000 38.492 38.487 0.009 0.000 1.341 103 N HN 0.000 nan 8.380 nan 0.000 0.667