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 1s5b_1_D 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 0.000 174.706 174.700 0.010 0.000 1.109 1 T CA 0.000 62.107 62.100 0.011 0.000 1.349 1 T CB 0.000 68.877 68.868 0.014 0.000 0.612 2 P HA 0.397 nan 4.420 nan 0.000 0.278 2 P C 0.100 177.406 177.300 0.011 0.000 1.238 2 P CA -0.441 62.667 63.100 0.013 0.000 0.794 2 P CB 1.109 32.822 31.700 0.022 0.000 0.955 3 Q N 0.786 120.590 119.800 0.006 0.000 2.392 3 Q HA 0.054 4.395 4.340 0.000 0.000 0.203 3 Q C 0.024 176.025 176.000 0.002 0.000 0.917 3 Q CA 0.460 56.266 55.803 0.004 0.000 0.939 3 Q CB 0.163 28.902 28.738 0.002 0.000 1.063 3 Q HN 0.707 nan 8.270 nan 0.000 0.516 4 N N -2.132 116.569 118.700 0.002 0.000 3.020 4 N HA 0.122 4.862 4.740 0.000 0.000 0.248 4 N C -0.028 175.479 175.510 -0.005 0.000 1.480 4 N CA -0.631 52.417 53.050 -0.003 0.000 0.874 4 N CB 0.166 38.649 38.487 -0.007 0.000 1.433 4 N HN -0.121 nan 8.380 nan 0.000 0.530 5 I N -0.393 120.169 120.570 -0.014 0.000 2.315 5 I HA -0.203 3.967 4.170 0.000 0.000 0.248 5 I C 1.180 177.281 176.117 -0.026 0.000 1.117 5 I CA 1.572 62.857 61.300 -0.025 0.000 1.404 5 I CB -0.130 37.846 38.000 -0.039 0.000 1.071 5 I HN 0.736 nan 8.210 nan 0.000 0.419 6 T N 0.559 115.098 114.554 -0.024 0.000 2.674 6 T HA -0.190 4.160 4.350 0.000 0.000 0.265 6 T C 1.464 176.157 174.700 -0.012 0.000 1.039 6 T CA 1.817 63.902 62.100 -0.025 0.000 1.150 6 T CB -0.336 68.517 68.868 -0.025 0.000 0.864 6 T HN 0.382 nan 8.240 nan 0.000 0.427 7 D N 0.773 121.170 120.400 -0.005 0.000 2.178 7 D HA 0.003 4.643 4.640 0.000 0.000 0.202 7 D C 2.028 178.340 176.300 0.020 0.000 0.974 7 D CA 0.394 54.396 54.000 0.003 0.000 0.841 7 D CB -0.409 40.391 40.800 0.001 0.000 0.953 7 D HN 0.257 nan 8.370 nan 0.000 0.478 8 L N -0.049 121.193 121.223 0.031 0.000 2.027 8 L HA -0.169 4.171 4.340 0.000 0.000 0.206 8 L C 2.444 179.401 176.870 0.146 0.000 1.074 8 L CA 1.303 56.191 54.840 0.080 0.000 0.745 8 L CB -0.277 41.818 42.059 0.061 0.000 0.898 8 L HN 0.080 nan 8.230 nan 0.000 0.433 9 c N -0.036 118.602 118.600 0.064 0.000 2.413 9 c HA -0.138 4.432 4.570 0.000 0.000 0.277 9 c C 2.986 177.142 174.090 0.109 0.000 1.265 9 c CA 0.846 57.206 56.329 0.052 0.000 1.752 9 c CB -1.109 41.369 42.510 -0.053 0.000 1.998 9 c HN 0.692 nan 8.230 nan 0.000 0.489 10 A N -0.359 122.492 122.820 0.052 0.000 2.172 10 A HA -0.106 4.214 4.320 0.000 0.000 0.216 10 A C 1.898 179.491 177.584 0.016 0.000 1.154 10 A CA 1.196 53.249 52.037 0.027 0.000 0.701 10 A CB -0.550 18.451 19.000 0.001 0.000 0.789 10 A HN 0.790 nan 8.150 nan 0.000 0.465 11 E N -1.477 118.718 120.200 -0.008 0.000 2.418 11 E HA -0.067 4.283 4.350 0.000 0.000 0.197 11 E C -0.699 175.683 176.600 -0.364 0.000 1.026 11 E CA 0.327 56.606 56.400 -0.201 0.000 0.862 11 E CB -0.050 29.459 29.700 -0.318 0.000 0.799 11 E HN 0.784 nan 8.360 nan 0.000 0.518 12 Y N -1.149 119.173 120.300 0.037 0.000 2.409 12 Y HA 0.174 4.724 4.550 0.000 0.000 0.339 12 Y C 0.995 176.954 175.900 0.097 0.000 1.033 12 Y CA -0.721 57.432 58.100 0.090 0.000 1.094 12 Y CB 1.032 39.544 38.460 0.088 0.000 1.210 12 Y HN -0.104 nan 8.280 nan 0.000 0.456 13 H N 0.931 120.114 119.070 0.188 0.000 2.415 13 H HA 0.049 4.605 4.556 0.000 0.000 0.297 13 H C 0.561 175.968 175.328 0.132 0.000 1.048 13 H CA 1.409 57.528 56.048 0.119 0.000 1.365 13 H CB 0.413 30.227 29.762 0.086 0.000 1.421 13 H HN 0.547 nan 8.280 nan 0.000 0.533 14 N N 0.816 119.658 118.700 0.238 0.000 2.322 14 N HA 0.021 4.761 4.740 0.000 0.000 0.216 14 N C -0.357 175.230 175.510 0.129 0.000 1.144 14 N CA 0.619 53.785 53.050 0.193 0.000 0.830 14 N CB 0.311 39.004 38.487 0.344 0.000 1.034 14 N HN 0.451 nan 8.380 nan 0.000 0.484 15 T N -1.883 112.675 114.554 0.006 0.000 2.942 15 T HA 0.643 4.994 4.350 0.000 0.000 0.289 15 T C -0.362 174.264 174.700 -0.123 0.000 1.044 15 T CA -0.858 61.162 62.100 -0.134 0.000 1.023 15 T CB 2.481 71.198 68.868 -0.252 0.000 1.123 15 T HN 0.199 nan 8.240 nan 0.000 0.512 16 Q N 0.652 120.371 119.800 -0.136 0.000 2.418 16 Q HA 0.576 4.916 4.340 0.000 0.000 0.282 16 Q C -1.607 174.342 176.000 -0.084 0.000 1.044 16 Q CA -1.207 54.526 55.803 -0.117 0.000 0.813 16 Q CB 1.552 30.203 28.738 -0.145 0.000 1.428 16 Q HN 0.549 nan 8.270 nan 0.000 0.402 17 I N 2.632 123.139 120.570 -0.105 0.000 2.395 17 I HA 0.269 4.439 4.170 0.000 0.000 0.289 17 I C -0.032 176.006 176.117 -0.132 0.000 1.023 17 I CA -0.110 61.143 61.300 -0.078 0.000 1.350 17 I CB 0.639 38.592 38.000 -0.078 0.000 1.409 17 I HN 0.672 nan 8.210 nan 0.000 0.507 18 H N 4.303 123.331 119.070 -0.071 0.000 2.466 18 H HA 0.336 4.892 4.556 0.000 0.000 0.338 18 H C -0.477 174.783 175.328 -0.114 0.000 1.091 18 H CA -0.460 55.558 56.048 -0.050 0.000 1.207 18 H CB 1.879 31.637 29.762 -0.006 0.000 1.466 18 H HN 0.405 nan 8.280 nan 0.000 0.493 19 T N 5.191 119.745 114.554 0.001 0.000 2.743 19 T HA 0.141 4.491 4.350 0.000 0.000 0.292 19 T C 1.124 175.774 174.700 -0.083 0.000 0.972 19 T CA -0.580 61.490 62.100 -0.051 0.000 0.967 19 T CB 0.835 69.677 68.868 -0.043 0.000 0.926 19 T HN 0.290 nan 8.240 nan 0.000 0.459 20 L N 2.126 123.251 121.223 -0.163 0.000 2.433 20 L HA 0.292 4.632 4.340 0.000 0.000 0.200 20 L C 0.992 177.786 176.870 -0.127 0.000 1.059 20 L CA 0.561 55.250 54.840 -0.253 0.000 0.835 20 L CB -1.032 40.645 42.059 -0.636 0.000 1.076 20 L HN 0.656 nan 8.230 nan 0.000 0.481 21 N N 2.206 120.858 118.700 -0.079 0.000 2.705 21 N HA -0.218 4.522 4.740 0.000 0.000 0.255 21 N C -0.358 175.168 175.510 0.027 0.000 1.008 21 N CA 1.111 54.151 53.050 -0.016 0.000 0.742 21 N CB -0.854 37.626 38.487 -0.011 0.000 0.906 21 N HN 0.496 nan 8.380 nan 0.000 0.541 22 D N -0.663 119.781 120.400 0.074 0.000 2.648 22 D HA 0.240 4.880 4.640 0.000 0.000 0.244 22 D C -0.778 175.713 176.300 0.317 0.000 1.244 22 D CA -0.711 53.394 54.000 0.174 0.000 0.772 22 D CB 1.063 41.982 40.800 0.197 0.000 1.379 22 D HN 0.196 nan 8.370 nan 0.000 0.428 23 K N 1.179 121.747 120.400 0.280 0.000 2.138 23 K HA 0.458 4.778 4.320 0.000 0.000 0.251 23 K C 0.025 176.790 176.600 0.276 0.000 1.015 23 K CA -0.587 55.849 56.287 0.249 0.000 0.917 23 K CB 0.799 33.377 32.500 0.130 0.000 1.021 23 K HN 0.393 nan 8.250 nan 0.000 0.485 24 I N 2.498 123.131 120.570 0.105 0.000 2.471 24 I HA -0.016 4.154 4.170 0.000 0.000 0.286 24 I C 0.838 177.043 176.117 0.147 0.000 1.079 24 I CA -0.285 60.922 61.300 -0.155 0.000 1.398 24 I CB 0.362 38.350 38.000 -0.020 0.000 1.403 24 I HN 0.691 nan 8.210 nan 0.000 0.530 25 F N 5.597 125.493 119.950 -0.090 0.000 2.234 25 F HA -0.031 4.496 4.527 0.000 0.000 0.296 25 F C 1.203 177.047 175.800 0.072 0.000 1.089 25 F CA 0.573 58.605 58.000 0.053 0.000 1.343 25 F CB 0.333 39.346 39.000 0.022 0.000 1.040 25 F HN 0.524 nan 8.300 nan 0.000 0.498 26 S N -1.490 114.176 115.700 -0.058 0.000 2.556 26 S HA 0.432 4.902 4.470 0.000 0.000 0.271 26 S C -1.628 172.739 174.600 -0.387 0.000 1.135 26 S CA -0.645 57.361 58.200 -0.323 0.000 0.858 26 S CB 1.727 64.836 63.200 -0.151 0.000 1.114 26 S HN 0.229 nan 8.310 nan 0.000 0.468 27 Y N 0.872 120.731 120.300 -0.734 0.000 2.406 27 Y HA 0.680 5.230 4.550 0.000 0.000 0.340 27 Y C -1.088 174.614 175.900 -0.329 0.000 0.975 27 Y CA -0.161 57.629 58.100 -0.518 0.000 1.056 27 Y CB 2.236 40.316 38.460 -0.634 0.000 1.210 27 Y HN 0.887 nan 8.280 nan 0.000 0.448 28 T N 6.550 120.645 114.554 -0.766 0.000 2.861 28 T HA 0.468 4.819 4.350 0.000 0.000 0.287 28 T C -1.446 172.852 174.700 -0.670 0.000 1.003 28 T CA -0.841 60.956 62.100 -0.504 0.000 0.977 28 T CB 1.400 70.094 68.868 -0.290 0.000 0.996 28 T HN 0.719 nan 8.240 nan 0.000 0.448 29 E N 0.555 120.545 120.200 -0.349 0.000 2.383 29 E HA 0.724 5.075 4.350 0.000 0.000 0.275 29 E C -1.270 175.275 176.600 -0.091 0.000 0.918 29 E CA -0.990 55.282 56.400 -0.214 0.000 0.764 29 E CB 2.040 31.691 29.700 -0.081 0.000 1.252 29 E HN 0.399 nan 8.360 nan 0.000 0.449 30 S N 1.537 117.197 115.700 -0.067 0.000 2.521 30 S HA 0.394 4.864 4.470 0.000 0.000 0.295 30 S C -0.188 174.400 174.600 -0.020 0.000 1.098 30 S CA -0.837 57.339 58.200 -0.040 0.000 0.999 30 S CB 0.921 64.093 63.200 -0.046 0.000 1.034 30 S HN 0.633 nan 8.310 nan 0.000 0.483 31 L N 2.814 124.030 121.223 -0.011 0.000 2.769 31 L HA 0.724 5.064 4.340 0.000 0.000 0.240 31 L C 0.697 177.563 176.870 -0.007 0.000 1.163 31 L CA -0.326 54.510 54.840 -0.005 0.000 0.962 31 L CB -0.449 41.610 42.059 0.000 0.000 1.258 31 L HN 0.558 nan 8.230 nan 0.000 0.513 32 A N 0.819 123.633 122.820 -0.011 0.000 2.462 32 A HA 0.562 4.882 4.320 0.000 0.000 0.243 32 A C 1.007 178.586 177.584 -0.008 0.000 1.076 32 A CA 0.213 52.244 52.037 -0.010 0.000 0.773 32 A CB -0.317 18.676 19.000 -0.012 0.000 1.010 32 A HN 0.454 nan 8.150 nan 0.000 0.493 33 G N 0.638 109.435 108.800 -0.006 0.000 2.272 33 G HA2 0.361 4.321 3.960 0.000 0.000 0.247 33 G HA3 0.361 4.321 3.960 0.000 0.000 0.247 33 G C 0.521 175.418 174.900 -0.004 0.000 1.272 33 G CA 0.408 45.506 45.100 -0.004 0.000 0.921 33 G HN 1.027 nan 8.290 nan 0.000 0.495 34 K N -0.106 120.293 120.400 -0.003 0.000 3.500 34 K HA -0.143 4.178 4.320 0.000 0.000 0.313 34 K C 0.902 177.500 176.600 -0.003 0.000 1.338 34 K CA 1.218 57.504 56.287 -0.002 0.000 0.963 34 K CB -0.507 31.992 32.500 -0.001 0.000 1.267 34 K HN 0.446 nan 8.250 nan 0.000 0.448 35 R N 0.641 121.137 120.500 -0.006 0.000 2.688 35 R HA 0.104 4.444 4.340 0.000 0.000 0.396 35 R C -1.091 175.200 176.300 -0.015 0.000 1.081 35 R CA -0.197 55.896 56.100 -0.010 0.000 1.093 35 R CB 0.648 30.939 30.300 -0.015 0.000 1.338 35 R HN 0.152 nan 8.270 nan 0.000 0.613 36 E N 2.253 122.447 120.200 -0.010 0.000 1.852 36 E HA 0.157 4.507 4.350 0.000 0.000 0.276 36 E C 0.557 177.149 176.600 -0.013 0.000 1.163 36 E CA 0.125 56.518 56.400 -0.011 0.000 1.117 36 E CB 0.140 29.836 29.700 -0.008 0.000 1.124 36 E HN 0.309 nan 8.360 nan 0.000 0.458 37 M N -1.105 118.481 119.600 -0.023 0.000 2.704 37 M HA 0.884 5.364 4.480 0.000 0.000 0.284 37 M C -1.181 175.079 176.300 -0.067 0.000 1.275 37 M CA -1.353 53.932 55.300 -0.026 0.000 0.811 37 M CB 1.926 34.515 32.600 -0.018 0.000 1.741 37 M HN 0.070 nan 8.290 nan 0.000 0.458 38 A N 1.204 123.976 122.820 -0.079 0.000 2.380 38 A HA 0.954 5.274 4.320 0.000 0.000 0.315 38 A C -1.208 176.277 177.584 -0.165 0.000 1.101 38 A CA -0.850 51.065 52.037 -0.203 0.000 0.771 38 A CB 1.390 20.270 19.000 -0.199 0.000 1.287 38 A HN 0.842 nan 8.150 nan 0.000 0.436 39 I N 1.745 122.153 120.570 -0.270 0.000 2.569 39 I HA 0.457 4.627 4.170 0.000 0.000 0.290 39 I C -0.722 175.277 176.117 -0.197 0.000 1.088 39 I CA -0.432 60.774 61.300 -0.157 0.000 1.047 39 I CB 1.966 39.885 38.000 -0.135 0.000 1.237 39 I HN 0.730 nan 8.210 nan 0.000 0.421 40 I N 2.211 122.751 120.570 -0.051 0.000 2.846 40 I HA 0.877 5.047 4.170 0.000 0.000 0.307 40 I C -0.165 175.953 176.117 0.001 0.000 1.053 40 I CA -0.368 60.900 61.300 -0.055 0.000 1.050 40 I CB 2.370 40.369 38.000 -0.002 0.000 1.239 40 I HN 0.599 nan 8.210 nan 0.000 0.439 41 T N 0.082 114.596 114.554 -0.066 0.000 2.887 41 T HA 0.723 5.073 4.350 0.000 0.000 0.292 41 T C -0.907 173.697 174.700 -0.159 0.000 1.087 41 T CA -0.581 61.529 62.100 0.016 0.000 1.009 41 T CB 1.671 70.592 68.868 0.089 0.000 1.203 41 T HN 0.467 nan 8.240 nan 0.000 0.518 42 F N 0.062 120.115 119.950 0.172 0.000 2.579 42 F HA 0.603 5.131 4.527 0.000 0.000 0.324 42 F C 1.743 177.517 175.800 -0.042 0.000 1.058 42 F CA -1.343 56.753 58.000 0.159 0.000 0.944 42 F CB 2.031 41.127 39.000 0.161 0.000 1.245 42 F HN 0.657 nan 8.300 nan 0.000 0.477 43 K N 0.658 121.120 120.400 0.104 0.000 2.107 43 K HA -0.266 4.054 4.320 0.000 0.000 0.211 43 K C 1.376 177.866 176.600 -0.184 0.000 1.049 43 K CA 2.114 58.275 56.287 -0.211 0.000 0.927 43 K CB -0.179 32.328 32.500 0.011 0.000 0.714 43 K HN 0.690 nan 8.250 nan 0.000 0.452 44 N N -0.850 117.841 118.700 -0.015 0.000 2.449 44 N HA -0.010 4.730 4.740 0.000 0.000 0.191 44 N C 0.921 176.407 175.510 -0.040 0.000 1.161 44 N CA 1.122 54.159 53.050 -0.021 0.000 0.863 44 N CB 0.428 38.929 38.487 0.023 0.000 0.980 44 N HN 0.333 nan 8.380 nan 0.000 0.458 45 G N -1.269 107.490 108.800 -0.069 0.000 2.217 45 G HA2 -0.234 3.726 3.960 0.000 0.000 0.246 45 G HA3 -0.234 3.726 3.960 0.000 0.000 0.246 45 G C 0.281 175.145 174.900 -0.060 0.000 0.990 45 G CA 0.168 45.222 45.100 -0.077 0.000 0.627 45 G HN 0.839 nan 8.290 nan 0.000 0.522 46 A N 0.365 123.186 122.820 0.001 0.000 2.511 46 A HA 0.595 4.916 4.320 0.000 0.000 0.242 46 A C 0.566 178.038 177.584 -0.187 0.000 1.069 46 A CA 1.584 53.552 52.037 -0.115 0.000 0.763 46 A CB 0.285 19.311 19.000 0.044 0.000 1.001 46 A HN 0.885 nan 8.150 nan 0.000 0.498 47 T N 2.398 116.589 114.554 -0.606 0.000 2.848 47 T HA 0.660 5.010 4.350 0.000 0.000 0.285 47 T C -0.982 173.194 174.700 -0.873 0.000 0.995 47 T CA 0.033 61.853 62.100 -0.467 0.000 0.970 47 T CB 0.557 69.257 68.868 -0.281 0.000 0.976 47 T HN 0.396 nan 8.240 nan 0.000 0.441 48 F N 1.514 121.473 119.950 0.014 0.000 2.599 48 F HA 0.580 5.108 4.527 0.000 0.000 0.311 48 F C 0.092 175.903 175.800 0.019 0.000 1.076 48 F CA -1.156 56.859 58.000 0.025 0.000 0.937 48 F CB 2.016 41.054 39.000 0.064 0.000 1.282 48 F HN 0.481 nan 8.300 nan 0.000 0.460 49 Q N 0.292 120.230 119.800 0.229 0.000 2.399 49 Q HA 0.835 5.175 4.340 0.000 0.000 0.276 49 Q C -1.913 174.183 176.000 0.160 0.000 1.098 49 Q CA -1.125 54.758 55.803 0.133 0.000 0.827 49 Q CB 2.534 31.326 28.738 0.091 0.000 1.386 49 Q HN 0.451 nan 8.270 nan 0.000 0.443 50 V N 1.926 121.903 119.914 0.105 0.000 2.370 50 V HA 0.213 4.334 4.120 0.000 0.000 0.279 50 V C -0.005 176.145 176.094 0.094 0.000 1.029 50 V CA -0.606 61.764 62.300 0.117 0.000 0.870 50 V CB 0.973 32.847 31.823 0.086 0.000 0.984 50 V HN 0.776 nan 8.190 nan 0.000 0.451 51 E N 2.456 122.738 120.200 0.135 0.000 2.404 51 E HA 0.210 4.560 4.350 0.000 0.000 0.261 51 E C -0.393 176.249 176.600 0.070 0.000 1.074 51 E CA -0.414 56.057 56.400 0.118 0.000 0.917 51 E CB 1.249 31.056 29.700 0.179 0.000 0.965 51 E HN 0.476 nan 8.360 nan 0.000 0.433 52 V N 3.947 123.895 119.914 0.056 0.000 2.763 52 V HA 0.003 4.124 4.120 0.000 0.000 0.306 52 V C -2.025 174.091 176.094 0.038 0.000 1.059 52 V CA -1.087 61.229 62.300 0.026 0.000 1.138 52 V CB 0.132 31.969 31.823 0.024 0.000 0.940 52 V HN 0.606 nan 8.190 nan 0.000 0.489 53 P HA 0.343 nan 4.420 nan 0.000 0.267 53 P C 0.177 177.531 177.300 0.090 0.000 1.209 53 P CA 0.554 63.594 63.100 -0.101 0.000 0.763 53 P CB 0.645 32.271 31.700 -0.123 0.000 0.816 54 G N 0.582 109.564 108.800 0.304 0.000 2.870 54 G HA2 0.363 4.323 3.960 0.000 0.000 0.299 54 G HA3 0.363 4.323 3.960 0.000 0.000 0.299 54 G C 0.758 175.727 174.900 0.114 0.000 1.324 54 G CA -0.178 45.015 45.100 0.155 0.000 0.808 54 G HN 0.316 nan 8.290 nan 0.000 0.535 55 S N -0.467 115.245 115.700 0.020 0.000 2.447 55 S HA -0.166 4.304 4.470 0.000 0.000 0.233 55 S C 1.921 176.484 174.600 -0.062 0.000 1.006 55 S CA 1.783 59.977 58.200 -0.010 0.000 0.957 55 S CB -0.178 63.011 63.200 -0.020 0.000 0.773 55 S HN 0.723 nan 8.310 nan 0.000 0.507 56 Q N 1.310 121.017 119.800 -0.155 0.000 2.369 56 Q HA -0.051 4.289 4.340 0.000 0.000 0.206 56 Q C -0.407 175.384 176.000 -0.348 0.000 0.963 56 Q CA 0.917 56.547 55.803 -0.288 0.000 0.894 56 Q CB -0.690 27.792 28.738 -0.427 0.000 0.965 56 Q HN 0.760 nan 8.270 nan 0.000 0.475 57 H N 1.305 120.324 119.070 -0.086 0.000 2.467 57 H HA 0.442 4.998 4.556 0.000 0.000 0.331 57 H C 0.323 175.637 175.328 -0.023 0.000 1.120 57 H CA -0.684 55.328 56.048 -0.060 0.000 1.270 57 H CB 1.265 30.999 29.762 -0.047 0.000 1.466 57 H HN 0.265 nan 8.280 nan 0.000 0.504 58 I N -1.142 119.498 120.570 0.116 0.000 2.970 58 I HA 0.233 4.404 4.170 0.000 0.000 0.310 58 I C 0.410 176.575 176.117 0.079 0.000 1.010 58 I CA -0.718 60.630 61.300 0.079 0.000 1.228 58 I CB 1.057 39.098 38.000 0.068 0.000 1.433 58 I HN 0.421 nan 8.210 nan 0.000 0.573 59 D N 1.402 121.835 120.400 0.054 0.000 2.123 59 D HA -0.176 4.465 4.640 0.000 0.000 0.196 59 D C 2.335 178.660 176.300 0.041 0.000 0.992 59 D CA 2.133 56.157 54.000 0.041 0.000 0.833 59 D CB -0.092 40.727 40.800 0.031 0.000 0.954 59 D HN 0.780 nan 8.370 nan 0.000 0.455 60 S N -0.121 115.610 115.700 0.051 0.000 2.442 60 S HA -0.166 4.304 4.470 0.000 0.000 0.236 60 S C 1.752 176.388 174.600 0.059 0.000 1.007 60 S CA 0.717 58.949 58.200 0.052 0.000 0.965 60 S CB -0.333 62.903 63.200 0.059 0.000 0.773 60 S HN 0.320 nan 8.310 nan 0.000 0.504 61 Q N 0.922 120.767 119.800 0.075 0.000 2.297 61 Q HA -0.001 4.340 4.340 0.000 0.000 0.204 61 Q C 2.656 178.660 176.000 0.007 0.000 0.962 61 Q CA 1.343 57.193 55.803 0.078 0.000 0.879 61 Q CB -0.501 28.330 28.738 0.154 0.000 0.947 61 Q HN 0.877 nan 8.270 nan 0.000 0.462 62 K N 1.841 122.235 120.400 -0.010 0.000 2.026 62 K HA -0.178 4.143 4.320 0.000 0.000 0.208 62 K C 1.735 178.316 176.600 -0.031 0.000 1.048 62 K CA 1.566 57.824 56.287 -0.049 0.000 0.929 62 K CB -0.464 32.020 32.500 -0.027 0.000 0.713 62 K HN 0.099 nan 8.250 nan 0.000 0.439 63 K N -0.402 119.995 120.400 -0.005 0.000 2.097 63 K HA 0.034 4.355 4.320 0.000 0.000 0.206 63 K C 2.535 179.140 176.600 0.007 0.000 1.049 63 K CA 1.001 57.290 56.287 0.003 0.000 0.933 63 K CB -0.198 32.309 32.500 0.011 0.000 0.717 63 K HN 0.408 nan 8.250 nan 0.000 0.442 64 A N 0.884 123.713 122.820 0.016 0.000 2.015 64 A HA -0.094 4.226 4.320 0.000 0.000 0.219 64 A C 1.978 179.576 177.584 0.023 0.000 1.163 64 A CA 1.038 53.091 52.037 0.028 0.000 0.646 64 A CB -0.396 18.633 19.000 0.048 0.000 0.806 64 A HN 0.183 nan 8.150 nan 0.000 0.448 65 I N -0.304 120.264 120.570 -0.004 0.000 2.315 65 I HA -0.190 3.981 4.170 0.000 0.000 0.248 65 I C 2.331 178.449 176.117 0.001 0.000 1.117 65 I CA 1.060 62.349 61.300 -0.017 0.000 1.404 65 I CB -0.156 37.774 38.000 -0.115 0.000 1.071 65 I HN 0.256 nan 8.210 nan 0.000 0.419 66 E N 0.520 120.717 120.200 -0.004 0.000 2.072 66 E HA -0.242 4.108 4.350 0.000 0.000 0.191 66 E C 2.140 178.753 176.600 0.022 0.000 0.985 66 E CA 0.986 57.392 56.400 0.009 0.000 0.801 66 E CB -0.419 29.283 29.700 0.003 0.000 0.750 66 E HN 0.471 nan 8.360 nan 0.000 0.452 67 R N 0.476 120.988 120.500 0.021 0.000 2.096 67 R HA -0.131 4.209 4.340 0.000 0.000 0.235 67 R C 2.292 178.613 176.300 0.034 0.000 1.127 67 R CA 1.648 57.762 56.100 0.024 0.000 0.968 67 R CB -0.242 30.071 30.300 0.022 0.000 0.861 67 R HN 0.069 nan 8.270 nan 0.000 0.440 68 M N 1.261 120.887 119.600 0.042 0.000 2.117 68 M HA -0.104 4.376 4.480 0.000 0.000 0.262 68 M C 1.621 177.967 176.300 0.078 0.000 1.065 68 M CA 1.849 57.182 55.300 0.055 0.000 1.114 68 M CB -0.005 32.632 32.600 0.062 0.000 1.361 68 M HN 0.059 nan 8.290 nan 0.000 0.408 69 K N -0.197 120.255 120.400 0.085 0.000 2.097 69 K HA -0.143 4.177 4.320 0.000 0.000 0.205 69 K C 1.616 178.281 176.600 0.108 0.000 1.050 69 K CA 1.441 57.810 56.287 0.136 0.000 0.938 69 K CB -0.338 32.236 32.500 0.123 0.000 0.718 69 K HN 0.370 nan 8.250 nan 0.000 0.442 70 D N 0.261 120.694 120.400 0.055 0.000 2.104 70 D HA -0.133 4.507 4.640 0.000 0.000 0.194 70 D C 1.877 178.178 176.300 0.003 0.000 0.994 70 D CA 1.424 55.434 54.000 0.016 0.000 0.830 70 D CB -0.481 40.326 40.800 0.012 0.000 0.959 70 D HN 0.097 nan 8.370 nan 0.000 0.452 71 T N 1.015 115.583 114.554 0.024 0.000 2.708 71 T HA -0.071 4.279 4.350 0.000 0.000 0.266 71 T C 2.181 176.898 174.700 0.028 0.000 1.037 71 T CA 0.617 62.731 62.100 0.022 0.000 1.146 71 T CB -0.285 68.602 68.868 0.032 0.000 0.865 71 T HN 0.117 nan 8.240 nan 0.000 0.435 72 L N 0.370 121.634 121.223 0.068 0.000 2.046 72 L HA -0.054 4.286 4.340 0.000 0.000 0.208 72 L C 2.877 179.737 176.870 -0.016 0.000 1.077 72 L CA 1.302 56.209 54.840 0.113 0.000 0.747 72 L CB -0.532 41.678 42.059 0.252 0.000 0.896 72 L HN 0.159 nan 8.230 nan 0.000 0.432 73 R N 0.435 120.792 120.500 -0.237 0.000 2.073 73 R HA -0.195 4.145 4.340 0.000 0.000 0.234 73 R C 2.322 178.484 176.300 -0.230 0.000 1.134 73 R CA 1.649 57.383 56.100 -0.611 0.000 0.952 73 R CB -0.245 29.679 30.300 -0.626 0.000 0.850 73 R HN 0.190 nan 8.270 nan 0.000 0.433 74 I N 0.962 121.458 120.570 -0.124 0.000 2.394 74 I HA -0.124 4.046 4.170 0.000 0.000 0.251 74 I C 2.016 178.103 176.117 -0.050 0.000 1.136 74 I CA 1.348 62.602 61.300 -0.076 0.000 1.425 74 I CB -0.194 37.776 38.000 -0.051 0.000 1.079 74 I HN 0.252 nan 8.210 nan 0.000 0.425 75 A N -0.443 122.368 122.820 -0.015 0.000 1.898 75 A HA -0.272 4.048 4.320 0.000 0.000 0.216 75 A C 2.355 179.947 177.584 0.015 0.000 1.181 75 A CA 1.834 53.880 52.037 0.015 0.000 0.620 75 A CB -1.247 17.787 19.000 0.057 0.000 0.819 75 A HN 0.599 nan 8.150 nan 0.000 0.442 76 Y N 0.527 120.774 120.300 -0.087 0.000 2.200 76 Y HA -0.113 4.437 4.550 0.000 0.000 0.290 76 Y C 1.854 177.699 175.900 -0.091 0.000 1.137 76 Y CA 1.834 59.881 58.100 -0.089 0.000 1.163 76 Y CB -0.293 38.100 38.460 -0.112 0.000 0.988 76 Y HN 0.198 nan 8.280 nan 0.000 0.518 77 L N -0.422 120.634 121.223 -0.279 0.000 2.156 77 L HA -0.123 4.218 4.340 0.000 0.000 0.208 77 L C 2.346 179.065 176.870 -0.251 0.000 1.095 77 L CA 1.674 56.325 54.840 -0.316 0.000 0.770 77 L CB -0.789 41.186 42.059 -0.140 0.000 0.914 77 L HN 0.364 nan 8.230 nan 0.000 0.439 78 T N -4.291 110.161 114.554 -0.169 0.000 3.100 78 T HA 0.031 4.381 4.350 0.000 0.000 0.253 78 T C 0.679 175.311 174.700 -0.114 0.000 1.118 78 T CA -0.039 61.990 62.100 -0.117 0.000 1.058 78 T CB -0.084 68.743 68.868 -0.069 0.000 0.953 78 T HN 0.386 nan 8.240 nan 0.000 0.515 79 E N 0.234 120.340 120.200 -0.156 0.000 2.637 79 E HA -0.166 4.184 4.350 0.000 0.000 0.265 79 E C 0.199 176.783 176.600 -0.027 0.000 1.073 79 E CA 0.038 56.373 56.400 -0.107 0.000 0.778 79 E CB -2.059 27.580 29.700 -0.102 0.000 1.362 79 E HN 0.846 nan 8.360 nan 0.000 0.413 80 A N 1.516 124.329 122.820 -0.012 0.000 2.488 80 A HA 0.153 4.474 4.320 0.000 0.000 0.249 80 A C 0.511 178.132 177.584 0.061 0.000 1.083 80 A CA 0.126 52.175 52.037 0.019 0.000 0.768 80 A CB 0.471 19.482 19.000 0.017 0.000 1.017 80 A HN 0.224 nan 8.150 nan 0.000 0.496 81 K N 2.811 123.247 120.400 0.059 0.000 2.412 81 K HA 0.255 4.575 4.320 0.000 0.000 0.284 81 K C -0.719 175.935 176.600 0.091 0.000 1.046 81 K CA -0.127 56.210 56.287 0.084 0.000 0.999 81 K CB 0.165 32.699 32.500 0.056 0.000 0.941 81 K HN 0.440 nan 8.250 nan 0.000 0.474 82 V N 5.475 125.478 119.914 0.149 0.000 2.427 82 V HA -0.006 4.114 4.120 0.000 0.000 0.268 82 V C 1.407 177.522 176.094 0.034 0.000 1.046 82 V CA 0.007 62.381 62.300 0.123 0.000 0.970 82 V CB 1.037 33.014 31.823 0.258 0.000 1.001 82 V HN 0.936 nan 8.190 nan 0.000 0.476 83 E N 4.921 125.123 120.200 0.003 0.000 2.011 83 E HA 0.020 4.370 4.350 0.000 0.000 0.191 83 E C 0.343 176.905 176.600 -0.064 0.000 0.979 83 E CA 0.830 57.215 56.400 -0.025 0.000 0.822 83 E CB 0.367 30.057 29.700 -0.017 0.000 0.782 83 E HN 0.638 nan 8.360 nan 0.000 0.459 84 K N 0.107 120.467 120.400 -0.066 0.000 2.385 84 K HA 0.501 4.822 4.320 0.000 0.000 0.248 84 K C -1.072 175.457 176.600 -0.120 0.000 0.955 84 K CA -0.570 55.663 56.287 -0.091 0.000 0.816 84 K CB 2.250 34.711 32.500 -0.066 0.000 1.250 84 K HN 0.064 nan 8.250 nan 0.000 0.434 85 L N 1.374 122.497 121.223 -0.167 0.000 2.341 85 L HA 0.436 4.776 4.340 0.000 0.000 0.278 85 L C -0.622 176.162 176.870 -0.144 0.000 1.005 85 L CA -1.042 53.669 54.840 -0.215 0.000 0.818 85 L CB 1.840 43.616 42.059 -0.470 0.000 1.259 85 L HN 0.679 nan 8.230 nan 0.000 0.418 86 c N 5.272 123.772 118.600 -0.167 0.000 2.347 86 c HA 0.721 5.291 4.570 0.000 0.000 0.353 86 c C 0.233 174.156 174.090 -0.279 0.000 1.273 86 c CA -0.399 55.808 56.329 -0.203 0.000 1.861 86 c CB -0.067 42.295 42.510 -0.248 0.000 2.420 86 c HN 0.628 nan 8.230 nan 0.000 0.542 87 V N 4.849 124.634 119.914 -0.216 0.000 3.040 87 V HA 0.689 4.809 4.120 0.000 0.000 0.312 87 V C -0.895 175.048 176.094 -0.252 0.000 1.115 87 V CA -0.908 61.289 62.300 -0.172 0.000 0.998 87 V CB 1.721 33.628 31.823 0.140 0.000 1.042 87 V HN 0.912 nan 8.190 nan 0.000 0.433 88 W N 3.657 124.956 121.300 -0.000 0.000 2.388 88 W HA 0.323 4.984 4.660 0.000 0.000 0.308 88 W C 0.538 177.000 176.519 -0.095 0.000 1.263 88 W CA -0.084 57.239 57.345 -0.038 0.000 1.286 88 W CB 1.092 30.542 29.460 -0.017 0.000 1.294 88 W HN 1.018 nan 8.180 nan 0.000 0.493 89 N N 1.358 120.040 118.700 -0.030 0.000 2.268 89 N HA -0.147 4.593 4.740 0.000 0.000 0.204 89 N C 0.406 175.893 175.510 -0.038 0.000 1.124 89 N CA 0.082 52.906 53.050 -0.377 0.000 0.838 89 N CB -0.482 37.682 38.487 -0.539 0.000 0.994 89 N HN 0.264 nan 8.380 nan 0.000 0.489 90 N N 0.338 119.090 118.700 0.088 0.000 2.276 90 N HA 0.027 4.768 4.740 0.000 0.000 0.212 90 N C -0.614 174.962 175.510 0.109 0.000 1.127 90 N CA 0.013 53.121 53.050 0.097 0.000 0.834 90 N CB 0.274 38.810 38.487 0.083 0.000 1.014 90 N HN 0.001 nan 8.380 nan 0.000 0.491 91 K N -0.129 120.374 120.400 0.171 0.000 2.435 91 K HA 0.456 4.777 4.320 0.000 0.000 0.251 91 K C -0.939 175.800 176.600 0.232 0.000 0.954 91 K CA -0.409 55.976 56.287 0.164 0.000 0.820 91 K CB 1.985 34.580 32.500 0.157 0.000 1.292 91 K HN -0.073 nan 8.250 nan 0.000 0.436 92 T N 2.909 117.540 114.554 0.130 0.000 2.881 92 T HA 0.399 4.749 4.350 0.000 0.000 0.291 92 T C -2.411 172.301 174.700 0.020 0.000 0.990 92 T CA -1.301 60.838 62.100 0.064 0.000 0.976 92 T CB 1.549 70.435 68.868 0.029 0.000 0.970 92 T HN 0.269 nan 8.240 nan 0.000 0.438 93 P HA 0.187 nan 4.420 nan 0.000 0.270 93 P C -0.032 177.326 177.300 0.097 0.000 1.223 93 P CA -0.410 62.650 63.100 -0.067 0.000 0.785 93 P CB 0.268 31.903 31.700 -0.108 0.000 0.923 94 H N -0.432 118.665 119.070 0.045 0.000 3.016 94 H HA 0.246 4.802 4.556 0.000 0.000 0.345 94 H C 0.245 175.734 175.328 0.268 0.000 1.066 94 H CA -0.551 55.608 56.048 0.185 0.000 1.390 94 H CB 0.376 30.287 29.762 0.249 0.000 1.344 94 H HN 0.459 nan 8.280 nan 0.000 0.605 95 A N 4.121 127.203 122.820 0.437 0.000 2.288 95 A HA 0.345 4.665 4.320 0.000 0.000 0.320 95 A C 0.075 177.901 177.584 0.403 0.000 1.217 95 A CA -0.707 51.578 52.037 0.414 0.000 0.840 95 A CB 0.296 19.560 19.000 0.441 0.000 1.179 95 A HN 0.641 nan 8.150 nan 0.000 0.504 96 I N 2.522 123.262 120.570 0.283 0.000 2.533 96 I HA 0.138 4.308 4.170 0.000 0.000 0.284 96 I C 1.301 177.460 176.117 0.070 0.000 1.109 96 I CA 0.187 61.550 61.300 0.105 0.000 1.412 96 I CB 1.413 39.459 38.000 0.078 0.000 1.396 96 I HN 0.796 nan 8.210 nan 0.000 0.543 97 A N 5.425 128.064 122.820 -0.302 0.000 2.108 97 A HA 0.712 5.032 4.320 0.000 0.000 0.206 97 A C 0.775 178.191 177.584 -0.280 0.000 1.212 97 A CA 0.687 52.376 52.037 -0.579 0.000 0.843 97 A CB 0.324 18.439 19.000 -1.474 0.000 0.902 97 A HN 0.783 nan 8.150 nan 0.000 0.477 98 A N -1.129 121.560 122.820 -0.218 0.000 2.586 98 A HA 0.662 4.982 4.320 0.000 0.000 0.291 98 A C -1.468 176.054 177.584 -0.103 0.000 1.062 98 A CA -0.195 51.767 52.037 -0.126 0.000 0.666 98 A CB 0.477 19.400 19.000 -0.128 0.000 1.281 98 A HN 0.734 nan 8.150 nan 0.000 0.421 99 I N 0.842 121.376 120.570 -0.060 0.000 2.686 99 I HA 0.683 4.853 4.170 0.000 0.000 0.295 99 I C -0.402 175.697 176.117 -0.030 0.000 1.114 99 I CA -0.299 60.973 61.300 -0.047 0.000 1.038 99 I CB 2.288 40.280 38.000 -0.013 0.000 1.238 99 I HN 0.939 nan 8.210 nan 0.000 0.420 100 S N 7.071 122.753 115.700 -0.030 0.000 2.536 100 S HA 0.767 5.237 4.470 0.000 0.000 0.298 100 S C -0.817 173.781 174.600 -0.003 0.000 1.083 100 S CA -0.879 57.311 58.200 -0.016 0.000 0.995 100 S CB 1.979 65.165 63.200 -0.023 0.000 1.058 100 S HN 0.618 nan 8.310 nan 0.000 0.488 101 M N 2.151 121.754 119.600 0.005 0.000 2.263 101 M HA 0.728 5.209 4.480 0.000 0.000 0.295 101 M C -0.747 175.558 176.300 0.009 0.000 1.028 101 M CA -0.458 54.851 55.300 0.015 0.000 0.921 101 M CB 2.296 34.909 32.600 0.022 0.000 1.601 101 M HN 1.005 nan 8.290 nan 0.000 0.440 102 A N 2.970 125.796 122.820 0.010 0.000 2.572 102 A HA 0.591 4.911 4.320 0.000 0.000 0.295 102 A C -1.078 176.513 177.584 0.011 0.000 1.072 102 A CA -0.852 51.189 52.037 0.007 0.000 0.691 102 A CB 1.512 20.513 19.000 0.001 0.000 1.291 102 A HN 0.881 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 53.056 53.050 0.010 0.000 0.885 103 N CB 0.000 38.491 38.487 0.006 0.000 1.341 103 N HN 0.000 nan 8.380 nan 0.000 0.667