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 1jr0_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 0.000 174.705 174.700 0.008 0.000 1.109 1 T CA 0.000 62.105 62.100 0.008 0.000 1.349 1 T CB 0.000 68.875 68.868 0.012 0.000 0.612 2 P HA 0.282 nan 4.420 nan 0.000 0.267 2 P C -0.223 177.083 177.300 0.011 0.000 1.200 2 P CA -0.054 63.053 63.100 0.013 0.000 0.772 2 P CB 0.749 32.464 31.700 0.025 0.000 0.855 3 Q N 0.548 120.352 119.800 0.006 0.000 2.189 3 Q HA 0.107 4.447 4.340 -0.001 0.000 0.223 3 Q C -0.154 175.848 176.000 0.002 0.000 0.828 3 Q CA -0.077 55.729 55.803 0.004 0.000 0.967 3 Q CB 0.326 29.065 28.738 0.002 0.000 1.139 3 Q HN 0.664 nan 8.270 nan 0.000 0.497 4 N N -1.786 116.915 118.700 0.001 0.000 2.927 4 N HA 0.124 4.863 4.740 -0.001 0.000 0.248 4 N C -0.119 175.387 175.510 -0.006 0.000 1.443 4 N CA -0.690 52.358 53.050 -0.004 0.000 0.870 4 N CB 0.208 38.691 38.487 -0.008 0.000 1.444 4 N HN -0.072 nan 8.380 nan 0.000 0.519 5 I N -0.385 120.176 120.570 -0.016 0.000 2.361 5 I HA -0.220 3.950 4.170 -0.001 0.000 0.251 5 I C 1.003 177.103 176.117 -0.028 0.000 1.133 5 I CA 1.582 62.866 61.300 -0.027 0.000 1.413 5 I CB -0.083 37.892 38.000 -0.042 0.000 1.073 5 I HN 0.725 nan 8.210 nan 0.000 0.424 6 T N 0.444 114.982 114.554 -0.026 0.000 2.777 6 T HA -0.153 4.197 4.350 -0.001 0.000 0.266 6 T C 1.440 176.133 174.700 -0.012 0.000 1.040 6 T CA 1.604 63.688 62.100 -0.026 0.000 1.141 6 T CB -0.274 68.579 68.868 -0.026 0.000 0.868 6 T HN 0.385 nan 8.240 nan 0.000 0.444 7 D N 0.919 121.316 120.400 -0.005 0.000 2.144 7 D HA 0.007 4.646 4.640 -0.001 0.000 0.200 7 D C 2.030 178.342 176.300 0.021 0.000 0.978 7 D CA 0.447 54.449 54.000 0.003 0.000 0.833 7 D CB -0.398 40.403 40.800 0.002 0.000 0.961 7 D HN 0.257 nan 8.370 nan 0.000 0.470 8 L N 0.042 121.284 121.223 0.032 0.000 2.027 8 L HA -0.156 4.184 4.340 -0.001 0.000 0.206 8 L C 2.448 179.400 176.870 0.137 0.000 1.074 8 L CA 1.197 56.087 54.840 0.084 0.000 0.745 8 L CB -0.210 41.888 42.059 0.065 0.000 0.898 8 L HN 0.094 nan 8.230 nan 0.000 0.433 9 c N 0.015 118.646 118.600 0.051 0.000 2.413 9 c HA -0.131 4.438 4.570 -0.001 0.000 0.277 9 c C 3.021 177.166 174.090 0.091 0.000 1.265 9 c CA 0.815 57.160 56.329 0.027 0.000 1.752 9 c CB -1.075 41.395 42.510 -0.067 0.000 1.998 9 c HN 0.685 nan 8.230 nan 0.000 0.489 10 A N -0.209 122.642 122.820 0.051 0.000 2.125 10 A HA -0.149 4.171 4.320 -0.001 0.000 0.219 10 A C 1.924 179.524 177.584 0.026 0.000 1.156 10 A CA 1.480 53.536 52.037 0.032 0.000 0.671 10 A CB -0.573 18.431 19.000 0.008 0.000 0.794 10 A HN 0.806 nan 8.150 nan 0.000 0.459 11 E N -1.805 118.397 120.200 0.004 0.000 2.478 11 E HA -0.025 4.325 4.350 -0.001 0.000 0.198 11 E C -0.773 175.598 176.600 -0.380 0.000 1.046 11 E CA 0.236 56.514 56.400 -0.203 0.000 0.870 11 E CB -0.019 29.483 29.700 -0.330 0.000 0.818 11 E HN 0.774 nan 8.360 nan 0.000 0.527 12 Y N -0.554 119.781 120.300 0.059 0.000 2.485 12 Y HA 0.249 4.798 4.550 -0.002 0.000 0.345 12 Y C 0.335 176.348 175.900 0.189 0.000 0.998 12 Y CA -0.918 57.264 58.100 0.135 0.000 1.059 12 Y CB 1.099 39.631 38.460 0.120 0.000 1.234 12 Y HN -0.058 nan 8.280 nan 0.000 0.461 13 H N 3.442 122.665 119.070 0.255 0.000 2.707 13 H HA 0.040 4.595 4.556 -0.002 0.000 0.359 13 H C -0.120 175.358 175.328 0.250 0.000 1.113 13 H CA 0.360 56.520 56.048 0.188 0.000 1.422 13 H CB 0.587 30.436 29.762 0.145 0.000 1.443 13 H HN 0.789 nan 8.280 nan 0.000 0.591 14 N N 1.748 120.455 118.700 0.012 0.000 2.754 14 N HA -0.169 4.571 4.740 -0.001 0.000 0.248 14 N C -0.519 175.053 175.510 0.104 0.000 1.093 14 N CA 1.224 54.309 53.050 0.058 0.000 0.699 14 N CB -1.328 37.255 38.487 0.160 0.000 1.016 14 N HN 0.749 nan 8.380 nan 0.000 0.552 15 T N -2.371 112.186 114.554 0.005 0.000 2.930 15 T HA 0.724 5.074 4.350 -0.001 0.000 0.290 15 T C -0.170 174.469 174.700 -0.101 0.000 1.052 15 T CA -0.797 61.236 62.100 -0.113 0.000 1.017 15 T CB 3.139 71.878 68.868 -0.215 0.000 1.137 15 T HN 0.307 nan 8.240 nan 0.000 0.511 16 Q N 0.499 120.223 119.800 -0.127 0.000 2.522 16 Q HA 0.543 4.882 4.340 -0.001 0.000 0.285 16 Q C -1.679 174.241 176.000 -0.133 0.000 0.982 16 Q CA -1.221 54.507 55.803 -0.126 0.000 0.805 16 Q CB 1.512 30.161 28.738 -0.148 0.000 1.457 16 Q HN 0.566 nan 8.270 nan 0.000 0.394 17 I N 2.316 122.798 120.570 -0.147 0.000 2.365 17 I HA 0.291 4.461 4.170 -0.001 0.000 0.291 17 I C -0.555 175.434 176.117 -0.214 0.000 1.004 17 I CA -0.339 60.884 61.300 -0.129 0.000 1.311 17 I CB 0.611 38.554 38.000 -0.095 0.000 1.401 17 I HN 0.669 nan 8.210 nan 0.000 0.491 18 H N 3.295 122.327 119.070 -0.063 0.000 2.476 18 H HA 0.355 4.910 4.556 -0.002 0.000 0.328 18 H C -0.219 175.036 175.328 -0.121 0.000 1.073 18 H CA -0.209 55.808 56.048 -0.052 0.000 1.229 18 H CB 1.228 30.978 29.762 -0.021 0.000 1.432 18 H HN 0.406 nan 8.280 nan 0.000 0.477 19 T N 5.476 120.030 114.554 0.000 0.000 2.743 19 T HA 0.135 4.484 4.350 -0.001 0.000 0.292 19 T C 0.795 175.444 174.700 -0.084 0.000 0.972 19 T CA -0.609 61.460 62.100 -0.052 0.000 0.967 19 T CB 0.718 69.561 68.868 -0.041 0.000 0.926 19 T HN 0.316 nan 8.240 nan 0.000 0.459 20 L N 2.169 123.292 121.223 -0.168 0.000 2.347 20 L HA 0.275 4.615 4.340 -0.001 0.000 0.196 20 L C 1.094 177.891 176.870 -0.121 0.000 1.072 20 L CA 0.613 55.294 54.840 -0.264 0.000 0.817 20 L CB -1.056 40.612 42.059 -0.652 0.000 1.029 20 L HN 0.650 nan 8.230 nan 0.000 0.478 21 N N 2.115 120.770 118.700 -0.075 0.000 2.699 21 N HA -0.216 4.524 4.740 -0.001 0.000 0.256 21 N C -0.398 175.129 175.510 0.027 0.000 0.993 21 N CA 1.026 54.067 53.050 -0.014 0.000 0.759 21 N CB -0.796 37.684 38.487 -0.011 0.000 0.906 21 N HN 0.467 nan 8.380 nan 0.000 0.541 22 D N -0.524 119.919 120.400 0.073 0.000 2.609 22 D HA 0.248 4.887 4.640 -0.001 0.000 0.239 22 D C -0.647 175.830 176.300 0.294 0.000 1.229 22 D CA -0.690 53.414 54.000 0.172 0.000 0.808 22 D CB 1.115 42.041 40.800 0.211 0.000 1.448 22 D HN 0.196 nan 8.370 nan 0.000 0.433 23 K N 1.218 121.767 120.400 0.249 0.000 2.219 23 K HA 0.395 4.714 4.320 -0.001 0.000 0.258 23 K C 0.134 176.900 176.600 0.276 0.000 1.008 23 K CA -0.478 55.942 56.287 0.222 0.000 0.928 23 K CB 0.717 33.279 32.500 0.103 0.000 0.983 23 K HN 0.375 nan 8.250 nan 0.000 0.484 24 I N 2.398 123.040 120.570 0.120 0.000 2.588 24 I HA -0.045 4.124 4.170 -0.001 0.000 0.283 24 I C 0.869 177.056 176.117 0.116 0.000 1.119 24 I CA -0.199 61.011 61.300 -0.151 0.000 1.419 24 I CB 0.305 38.285 38.000 -0.033 0.000 1.394 24 I HN 0.695 nan 8.210 nan 0.000 0.562 25 F N 5.087 124.969 119.950 -0.113 0.000 2.219 25 F HA 0.009 4.536 4.527 -0.001 0.000 0.294 25 F C 1.245 177.109 175.800 0.108 0.000 1.086 25 F CA 0.519 58.546 58.000 0.046 0.000 1.330 25 F CB 0.330 39.337 39.000 0.013 0.000 1.047 25 F HN 0.521 nan 8.300 nan 0.000 0.495 26 S N -1.352 114.329 115.700 -0.031 0.000 2.546 26 S HA 0.428 4.897 4.470 -0.001 0.000 0.274 26 S C -1.602 172.797 174.600 -0.335 0.000 1.121 26 S CA -0.582 57.458 58.200 -0.267 0.000 0.887 26 S CB 1.654 64.770 63.200 -0.141 0.000 1.094 26 S HN 0.223 nan 8.310 nan 0.000 0.474 27 Y N 1.238 121.112 120.300 -0.710 0.000 2.361 27 Y HA 0.645 5.196 4.550 0.000 0.000 0.337 27 Y C -0.940 174.757 175.900 -0.337 0.000 0.965 27 Y CA -0.129 57.650 58.100 -0.536 0.000 1.091 27 Y CB 2.114 40.141 38.460 -0.722 0.000 1.182 27 Y HN 0.882 nan 8.280 nan 0.000 0.450 28 T N 6.468 120.528 114.554 -0.824 0.000 2.861 28 T HA 0.460 4.810 4.350 -0.001 0.000 0.287 28 T C -1.340 172.941 174.700 -0.699 0.000 1.003 28 T CA -0.859 60.904 62.100 -0.562 0.000 0.977 28 T CB 1.492 70.172 68.868 -0.312 0.000 0.996 28 T HN 0.733 nan 8.240 nan 0.000 0.448 29 E N 0.567 120.538 120.200 -0.382 0.000 2.383 29 E HA 0.710 5.060 4.350 -0.001 0.000 0.275 29 E C -1.383 175.155 176.600 -0.104 0.000 0.918 29 E CA -0.937 55.324 56.400 -0.231 0.000 0.764 29 E CB 2.058 31.698 29.700 -0.100 0.000 1.252 29 E HN 0.429 nan 8.360 nan 0.000 0.449 30 S N 1.667 117.324 115.700 -0.070 0.000 2.538 30 S HA 0.386 4.855 4.470 -0.001 0.000 0.288 30 S C -0.167 174.421 174.600 -0.020 0.000 1.108 30 S CA -0.804 57.370 58.200 -0.043 0.000 0.971 30 S CB 1.026 64.198 63.200 -0.047 0.000 1.041 30 S HN 0.652 nan 8.310 nan 0.000 0.483 31 L N 2.892 124.107 121.223 -0.012 0.000 2.693 31 L HA 0.728 5.068 4.340 -0.001 0.000 0.235 31 L C 0.792 177.658 176.870 -0.006 0.000 1.127 31 L CA -0.156 54.681 54.840 -0.005 0.000 0.914 31 L CB -0.515 41.544 42.059 0.000 0.000 1.193 31 L HN 0.574 nan 8.230 nan 0.000 0.502 32 A N 0.997 123.811 122.820 -0.010 0.000 2.498 32 A HA 0.533 4.853 4.320 -0.001 0.000 0.239 32 A C 0.981 178.561 177.584 -0.006 0.000 1.068 32 A CA 0.247 52.278 52.037 -0.009 0.000 0.766 32 A CB -0.392 18.601 19.000 -0.012 0.000 1.003 32 A HN 0.444 nan 8.150 nan 0.000 0.497 33 G N 1.160 109.957 108.800 -0.004 0.000 2.340 33 G HA2 0.403 4.362 3.960 -0.001 0.000 0.245 33 G HA3 0.403 4.362 3.960 -0.001 0.000 0.245 33 G C 0.523 175.421 174.900 -0.002 0.000 1.294 33 G CA 0.083 45.181 45.100 -0.002 0.000 0.896 33 G HN 0.931 nan 8.290 nan 0.000 0.522 34 K N 0.560 120.960 120.400 0.000 0.000 3.547 34 K HA -0.140 4.179 4.320 -0.001 0.000 0.309 34 K C 0.670 177.271 176.600 0.001 0.000 1.324 34 K CA 1.043 57.331 56.287 0.002 0.000 0.988 34 K CB -0.919 31.581 32.500 0.000 0.000 1.261 34 K HN 0.597 nan 8.250 nan 0.000 0.444 35 R N 0.993 121.492 120.500 -0.002 0.000 2.734 35 R HA 0.133 4.473 4.340 -0.001 0.000 0.395 35 R C -0.726 175.569 176.300 -0.009 0.000 1.096 35 R CA -0.248 55.849 56.100 -0.006 0.000 1.071 35 R CB 0.454 30.746 30.300 -0.012 0.000 1.348 35 R HN 0.146 nan 8.270 nan 0.000 0.600 36 E N 2.443 122.641 120.200 -0.002 0.000 1.865 36 E HA 0.188 4.537 4.350 -0.001 0.000 0.269 36 E C 0.582 177.180 176.600 -0.002 0.000 1.177 36 E CA 0.149 56.547 56.400 -0.003 0.000 0.932 36 E CB 0.311 30.012 29.700 0.002 0.000 1.066 36 E HN 0.293 nan 8.360 nan 0.000 0.405 37 M N -0.555 119.037 119.600 -0.013 0.000 2.813 37 M HA 0.859 5.339 4.480 -0.001 0.000 0.270 37 M C -1.573 174.695 176.300 -0.053 0.000 1.267 37 M CA -1.252 54.038 55.300 -0.016 0.000 0.822 37 M CB 1.821 34.415 32.600 -0.010 0.000 1.671 37 M HN 0.161 nan 8.290 nan 0.000 0.468 38 A N 1.370 124.153 122.820 -0.061 0.000 2.401 38 A HA 0.946 5.265 4.320 -0.001 0.000 0.310 38 A C -1.309 176.194 177.584 -0.136 0.000 1.075 38 A CA -0.812 51.123 52.037 -0.169 0.000 0.746 38 A CB 1.443 20.367 19.000 -0.125 0.000 1.277 38 A HN 0.825 nan 8.150 nan 0.000 0.425 39 I N 2.069 122.493 120.570 -0.243 0.000 2.533 39 I HA 0.502 4.671 4.170 -0.001 0.000 0.290 39 I C -0.624 175.387 176.117 -0.176 0.000 1.056 39 I CA -0.512 60.705 61.300 -0.138 0.000 1.057 39 I CB 2.012 39.938 38.000 -0.122 0.000 1.240 39 I HN 0.726 nan 8.210 nan 0.000 0.423 40 I N 2.037 122.592 120.570 -0.025 0.000 2.740 40 I HA 0.859 5.029 4.170 -0.001 0.000 0.303 40 I C -0.356 175.770 176.117 0.015 0.000 1.044 40 I CA -0.377 60.907 61.300 -0.026 0.000 1.064 40 I CB 2.400 40.421 38.000 0.035 0.000 1.249 40 I HN 0.608 nan 8.210 nan 0.000 0.433 41 T N 0.555 115.071 114.554 -0.064 0.000 2.906 41 T HA 0.704 5.053 4.350 -0.001 0.000 0.295 41 T C -0.906 173.696 174.700 -0.163 0.000 1.075 41 T CA -0.546 61.561 62.100 0.013 0.000 1.005 41 T CB 1.722 70.637 68.868 0.079 0.000 1.136 41 T HN 0.479 nan 8.240 nan 0.000 0.498 42 F N 0.600 120.662 119.950 0.186 0.000 2.594 42 F HA 0.513 5.039 4.527 -0.002 0.000 0.335 42 F C 1.797 177.580 175.800 -0.029 0.000 1.058 42 F CA -1.322 56.781 58.000 0.172 0.000 0.981 42 F CB 2.014 41.108 39.000 0.157 0.000 1.289 42 F HN 0.808 nan 8.300 nan 0.000 0.490 43 K N -0.300 120.150 120.400 0.084 0.000 2.362 43 K HA -0.144 4.176 4.320 -0.001 0.000 0.200 43 K C 0.724 177.215 176.600 -0.182 0.000 1.046 43 K CA 1.629 57.723 56.287 -0.322 0.000 0.952 43 K CB -0.451 31.936 32.500 -0.188 0.000 0.753 43 K HN 0.621 nan 8.250 nan 0.000 0.466 44 N N 0.624 119.317 118.700 -0.012 0.000 2.521 44 N HA 0.000 4.740 4.740 -0.001 0.000 0.188 44 N C 1.155 176.642 175.510 -0.038 0.000 1.146 44 N CA 0.945 53.984 53.050 -0.017 0.000 0.893 44 N CB 0.276 38.778 38.487 0.025 0.000 0.975 44 N HN 0.483 nan 8.380 nan 0.000 0.451 45 G N -1.456 107.312 108.800 -0.054 0.000 2.195 45 G HA2 -0.201 3.759 3.960 -0.001 0.000 0.246 45 G HA3 -0.201 3.759 3.960 -0.001 0.000 0.246 45 G C 0.235 175.095 174.900 -0.067 0.000 0.984 45 G CA 0.092 45.149 45.100 -0.072 0.000 0.633 45 G HN 0.812 nan 8.290 nan 0.000 0.525 46 A N 0.395 123.207 122.820 -0.014 0.000 2.520 46 A HA 0.601 4.920 4.320 -0.001 0.000 0.245 46 A C 0.581 178.026 177.584 -0.232 0.000 1.072 46 A CA 1.543 53.488 52.037 -0.153 0.000 0.761 46 A CB 0.289 19.293 19.000 0.006 0.000 1.004 46 A HN 0.841 nan 8.150 nan 0.000 0.499 47 T N 2.486 116.658 114.554 -0.637 0.000 2.848 47 T HA 0.665 5.015 4.350 -0.001 0.000 0.285 47 T C -1.012 173.197 174.700 -0.818 0.000 0.995 47 T CA 0.054 61.869 62.100 -0.476 0.000 0.970 47 T CB 0.522 69.228 68.868 -0.270 0.000 0.976 47 T HN 0.390 nan 8.240 nan 0.000 0.441 48 F N 1.628 121.601 119.950 0.037 0.000 2.588 48 F HA 0.532 5.058 4.527 -0.001 0.000 0.310 48 F C 0.055 175.886 175.800 0.051 0.000 1.082 48 F CA -1.144 56.893 58.000 0.062 0.000 0.929 48 F CB 2.065 41.131 39.000 0.109 0.000 1.254 48 F HN 0.475 nan 8.300 nan 0.000 0.455 49 Q N 0.428 120.378 119.800 0.251 0.000 2.348 49 Q HA 0.823 5.162 4.340 -0.001 0.000 0.271 49 Q C -1.788 174.318 176.000 0.177 0.000 1.067 49 Q CA -1.137 54.759 55.803 0.155 0.000 0.839 49 Q CB 2.473 31.276 28.738 0.108 0.000 1.354 49 Q HN 0.436 nan 8.270 nan 0.000 0.447 50 V N 2.220 122.206 119.914 0.119 0.000 2.364 50 V HA 0.169 4.289 4.120 -0.001 0.000 0.272 50 V C 0.032 176.183 176.094 0.094 0.000 1.036 50 V CA -0.509 61.861 62.300 0.116 0.000 0.880 50 V CB 0.775 32.650 31.823 0.087 0.000 0.991 50 V HN 0.778 nan 8.190 nan 0.000 0.460 51 E N 2.616 122.893 120.200 0.129 0.000 2.418 51 E HA 0.175 4.524 4.350 -0.001 0.000 0.261 51 E C -0.336 176.318 176.600 0.090 0.000 1.070 51 E CA -0.424 56.051 56.400 0.125 0.000 0.931 51 E CB 1.104 30.922 29.700 0.196 0.000 0.954 51 E HN 0.478 nan 8.360 nan 0.000 0.439 52 V N 4.357 124.319 119.914 0.079 0.000 2.617 52 V HA -0.018 4.102 4.120 -0.001 0.000 0.304 52 V C -1.964 174.198 176.094 0.113 0.000 1.040 52 V CA -0.952 61.385 62.300 0.062 0.000 1.149 52 V CB -0.056 31.792 31.823 0.043 0.000 0.914 52 V HN 0.606 nan 8.190 nan 0.000 0.487 53 P HA 0.438 nan 4.420 nan 0.000 0.268 53 P C 0.173 177.572 177.300 0.164 0.000 1.205 53 P CA 0.405 63.559 63.100 0.090 0.000 0.771 53 P CB 0.784 32.477 31.700 -0.012 0.000 0.858 54 G N -0.131 108.820 108.800 0.251 0.000 2.550 54 G HA2 0.335 4.294 3.960 -0.001 0.000 0.293 54 G HA3 0.335 4.294 3.960 -0.001 0.000 0.293 54 G C 0.457 175.376 174.900 0.031 0.000 1.402 54 G CA -0.184 44.970 45.100 0.090 0.000 0.784 54 G HN 0.333 nan 8.290 nan 0.000 0.482 55 S N -0.528 115.152 115.700 -0.033 0.000 2.547 55 S HA -0.125 4.345 4.470 -0.001 0.000 0.235 55 S C 1.766 176.305 174.600 -0.102 0.000 0.980 55 S CA 1.592 59.765 58.200 -0.045 0.000 0.941 55 S CB -0.076 63.100 63.200 -0.040 0.000 0.763 55 S HN 0.745 nan 8.310 nan 0.000 0.532 56 Q N 0.826 120.491 119.800 -0.224 0.000 2.432 56 Q HA 0.048 4.388 4.340 -0.001 0.000 0.205 56 Q C -0.450 175.304 176.000 -0.409 0.000 0.945 56 Q CA 0.655 56.242 55.803 -0.360 0.000 0.924 56 Q CB -0.554 27.871 28.738 -0.522 0.000 1.016 56 Q HN 0.775 nan 8.270 nan 0.000 0.503 57 H N 1.313 120.336 119.070 -0.077 0.000 2.466 57 H HA 0.455 5.011 4.556 0.000 0.000 0.338 57 H C 0.173 175.490 175.328 -0.019 0.000 1.091 57 H CA -0.939 55.078 56.048 -0.052 0.000 1.207 57 H CB 1.552 31.289 29.762 -0.041 0.000 1.466 57 H HN 0.216 nan 8.280 nan 0.000 0.493 58 I N -0.896 119.744 120.570 0.116 0.000 3.021 58 I HA 0.153 4.322 4.170 -0.001 0.000 0.303 58 I C 0.636 176.798 176.117 0.074 0.000 1.044 58 I CA -0.565 60.781 61.300 0.078 0.000 1.266 58 I CB 0.915 38.956 38.000 0.069 0.000 1.447 58 I HN 0.501 nan 8.210 nan 0.000 0.593 59 D N 1.479 121.910 120.400 0.052 0.000 2.149 59 D HA -0.162 4.478 4.640 -0.001 0.000 0.198 59 D C 2.294 178.616 176.300 0.037 0.000 0.990 59 D CA 2.028 56.052 54.000 0.040 0.000 0.839 59 D CB 0.033 40.852 40.800 0.030 0.000 0.948 59 D HN 0.788 nan 8.370 nan 0.000 0.460 60 S N -0.116 115.611 115.700 0.044 0.000 2.447 60 S HA -0.124 4.346 4.470 -0.001 0.000 0.233 60 S C 1.760 176.385 174.600 0.042 0.000 1.006 60 S CA 0.570 58.795 58.200 0.042 0.000 0.957 60 S CB -0.235 62.995 63.200 0.050 0.000 0.773 60 S HN 0.316 nan 8.310 nan 0.000 0.507 61 Q N 0.580 120.411 119.800 0.050 0.000 2.311 61 Q HA 0.093 4.432 4.340 -0.001 0.000 0.203 61 Q C 1.758 177.741 176.000 -0.027 0.000 0.954 61 Q CA 0.502 56.325 55.803 0.033 0.000 0.885 61 Q CB -0.011 28.771 28.738 0.072 0.000 0.963 61 Q HN 0.384 nan 8.270 nan 0.000 0.471 62 K N 1.572 121.959 120.400 -0.021 0.000 2.026 62 K HA -0.174 4.146 4.320 -0.001 0.000 0.208 62 K C 1.961 178.542 176.600 -0.032 0.000 1.048 62 K CA 1.478 57.737 56.287 -0.046 0.000 0.929 62 K CB -0.308 32.183 32.500 -0.015 0.000 0.713 62 K HN 0.333 nan 8.250 nan 0.000 0.439 63 K N 0.549 120.943 120.400 -0.009 0.000 2.148 63 K HA 0.029 4.349 4.320 -0.001 0.000 0.204 63 K C 2.092 178.690 176.600 -0.003 0.000 1.050 63 K CA 1.319 57.605 56.287 -0.003 0.000 0.942 63 K CB -0.212 32.291 32.500 0.006 0.000 0.724 63 K HN -0.004 nan 8.250 nan 0.000 0.446 64 A N 1.729 124.548 122.820 -0.001 0.000 2.014 64 A HA 0.021 4.341 4.320 -0.001 0.000 0.218 64 A C 2.126 179.708 177.584 -0.003 0.000 1.163 64 A CA 0.786 52.826 52.037 0.006 0.000 0.652 64 A CB -0.470 18.543 19.000 0.020 0.000 0.808 64 A HN 0.299 nan 8.150 nan 0.000 0.449 65 I N -0.227 120.322 120.570 -0.034 0.000 2.226 65 I HA -0.211 3.959 4.170 -0.001 0.000 0.245 65 I C 2.372 178.481 176.117 -0.014 0.000 1.100 65 I CA 1.166 62.438 61.300 -0.048 0.000 1.374 65 I CB -0.249 37.666 38.000 -0.141 0.000 1.057 65 I HN 0.257 nan 8.210 nan 0.000 0.413 66 E N 0.572 120.764 120.200 -0.013 0.000 2.077 66 E HA -0.245 4.105 4.350 -0.001 0.000 0.193 66 E C 2.150 178.760 176.600 0.016 0.000 0.989 66 E CA 1.019 57.422 56.400 0.005 0.000 0.800 66 E CB -0.442 29.259 29.700 0.002 0.000 0.746 66 E HN 0.443 nan 8.360 nan 0.000 0.452 67 R N 0.283 120.790 120.500 0.012 0.000 2.081 67 R HA -0.143 4.197 4.340 -0.001 0.000 0.235 67 R C 2.323 178.638 176.300 0.024 0.000 1.131 67 R CA 1.684 57.794 56.100 0.016 0.000 0.960 67 R CB -0.209 30.099 30.300 0.013 0.000 0.856 67 R HN 0.072 nan 8.270 nan 0.000 0.436 68 M N 1.233 120.851 119.600 0.030 0.000 2.117 68 M HA -0.134 4.345 4.480 -0.001 0.000 0.262 68 M C 1.641 177.983 176.300 0.070 0.000 1.065 68 M CA 1.847 57.174 55.300 0.046 0.000 1.114 68 M CB 0.002 32.632 32.600 0.050 0.000 1.361 68 M HN 0.029 nan 8.290 nan 0.000 0.408 69 K N -0.182 120.263 120.400 0.076 0.000 2.097 69 K HA -0.153 4.167 4.320 -0.001 0.000 0.206 69 K C 1.601 178.256 176.600 0.091 0.000 1.049 69 K CA 1.494 57.856 56.287 0.124 0.000 0.933 69 K CB -0.386 32.184 32.500 0.117 0.000 0.717 69 K HN 0.382 nan 8.250 nan 0.000 0.442 70 D N 0.269 120.695 120.400 0.043 0.000 2.104 70 D HA -0.134 4.505 4.640 -0.001 0.000 0.194 70 D C 1.877 178.169 176.300 -0.013 0.000 0.994 70 D CA 1.411 55.414 54.000 0.005 0.000 0.830 70 D CB -0.505 40.298 40.800 0.004 0.000 0.959 70 D HN 0.126 nan 8.370 nan 0.000 0.452 71 T N 1.123 115.683 114.554 0.010 0.000 2.746 71 T HA -0.054 4.295 4.350 -0.001 0.000 0.267 71 T C 2.208 176.914 174.700 0.011 0.000 1.039 71 T CA 0.561 62.667 62.100 0.009 0.000 1.142 71 T CB -0.252 68.630 68.868 0.024 0.000 0.866 71 T HN 0.121 nan 8.240 nan 0.000 0.444 72 L N 0.494 121.745 121.223 0.046 0.000 2.093 72 L HA -0.045 4.295 4.340 -0.001 0.000 0.208 72 L C 2.847 179.659 176.870 -0.096 0.000 1.085 72 L CA 1.250 56.137 54.840 0.078 0.000 0.755 72 L CB -0.534 41.668 42.059 0.237 0.000 0.904 72 L HN 0.174 nan 8.230 nan 0.000 0.435 73 R N 0.832 121.132 120.500 -0.332 0.000 2.073 73 R HA -0.197 4.142 4.340 -0.001 0.000 0.234 73 R C 2.356 178.501 176.300 -0.260 0.000 1.134 73 R CA 1.757 57.454 56.100 -0.672 0.000 0.952 73 R CB -0.276 29.670 30.300 -0.590 0.000 0.850 73 R HN 0.325 nan 8.270 nan 0.000 0.433 74 I N 0.447 120.933 120.570 -0.139 0.000 2.439 74 I HA -0.126 4.043 4.170 -0.001 0.000 0.251 74 I C 2.116 178.199 176.117 -0.057 0.000 1.139 74 I CA 1.166 62.416 61.300 -0.082 0.000 1.438 74 I CB -0.110 37.856 38.000 -0.057 0.000 1.085 74 I HN 0.333 nan 8.210 nan 0.000 0.427 75 A N 0.430 123.233 122.820 -0.028 0.000 1.877 75 A HA -0.319 4.000 4.320 -0.001 0.000 0.216 75 A C 2.231 179.811 177.584 -0.007 0.000 1.186 75 A CA 1.938 53.976 52.037 0.001 0.000 0.620 75 A CB -1.247 17.779 19.000 0.043 0.000 0.822 75 A HN 0.642 nan 8.150 nan 0.000 0.443 76 Y N 0.578 120.819 120.300 -0.099 0.000 2.097 76 Y HA -0.204 4.346 4.550 -0.000 0.000 0.282 76 Y C 1.931 177.774 175.900 -0.094 0.000 1.152 76 Y CA 2.121 60.162 58.100 -0.097 0.000 1.136 76 Y CB -0.410 37.972 38.460 -0.131 0.000 0.975 76 Y HN 0.205 nan 8.280 nan 0.000 0.498 77 L N -0.365 120.723 121.223 -0.226 0.000 2.201 77 L HA -0.141 4.199 4.340 -0.001 0.000 0.212 77 L C 2.255 178.985 176.870 -0.233 0.000 1.105 77 L CA 1.698 56.378 54.840 -0.266 0.000 0.775 77 L CB -0.755 41.246 42.059 -0.096 0.000 0.913 77 L HN 0.413 nan 8.230 nan 0.000 0.440 78 T N -4.510 109.944 114.554 -0.166 0.000 3.107 78 T HA 0.058 4.407 4.350 -0.001 0.000 0.249 78 T C 0.660 175.288 174.700 -0.119 0.000 1.096 78 T CA -0.147 61.882 62.100 -0.118 0.000 1.012 78 T CB -0.067 68.758 68.868 -0.071 0.000 0.977 78 T HN 0.381 nan 8.240 nan 0.000 0.527 79 E N 0.337 120.434 120.200 -0.172 0.000 2.586 79 E HA -0.183 4.166 4.350 -0.001 0.000 0.259 79 E C 0.259 176.834 176.600 -0.043 0.000 1.107 79 E CA 0.069 56.393 56.400 -0.127 0.000 0.754 79 E CB -2.151 27.479 29.700 -0.116 0.000 1.335 79 E HN 0.847 nan 8.360 nan 0.000 0.411 80 A N 1.534 124.338 122.820 -0.026 0.000 2.520 80 A HA 0.122 4.442 4.320 -0.001 0.000 0.245 80 A C 0.550 178.164 177.584 0.050 0.000 1.072 80 A CA 0.194 52.236 52.037 0.009 0.000 0.761 80 A CB 0.457 19.463 19.000 0.010 0.000 1.004 80 A HN 0.220 nan 8.150 nan 0.000 0.499 81 K N 2.728 123.159 120.400 0.051 0.000 2.416 81 K HA 0.294 4.614 4.320 -0.001 0.000 0.283 81 K C -0.733 175.918 176.600 0.085 0.000 1.037 81 K CA -0.173 56.161 56.287 0.079 0.000 0.995 81 K CB 0.312 32.844 32.500 0.053 0.000 0.938 81 K HN 0.442 nan 8.250 nan 0.000 0.475 82 V N 5.219 125.216 119.914 0.138 0.000 2.432 82 V HA 0.012 4.132 4.120 -0.001 0.000 0.271 82 V C 1.424 177.532 176.094 0.023 0.000 1.046 82 V CA -0.083 62.281 62.300 0.108 0.000 0.945 82 V CB 1.124 33.082 31.823 0.225 0.000 0.992 82 V HN 0.947 nan 8.190 nan 0.000 0.471 83 E N 4.690 124.889 120.200 -0.002 0.000 2.011 83 E HA 0.020 4.369 4.350 -0.001 0.000 0.191 83 E C 0.319 176.878 176.600 -0.068 0.000 0.980 83 E CA 0.844 57.227 56.400 -0.029 0.000 0.814 83 E CB 0.382 30.070 29.700 -0.019 0.000 0.775 83 E HN 0.654 nan 8.360 nan 0.000 0.454 84 K N -0.007 120.351 120.400 -0.070 0.000 2.443 84 K HA 0.507 4.827 4.320 -0.001 0.000 0.251 84 K C -1.134 175.393 176.600 -0.121 0.000 0.972 84 K CA -0.588 55.642 56.287 -0.096 0.000 0.833 84 K CB 2.294 34.751 32.500 -0.071 0.000 1.317 84 K HN 0.033 nan 8.250 nan 0.000 0.441 85 L N 1.207 122.331 121.223 -0.165 0.000 2.341 85 L HA 0.465 4.804 4.340 -0.001 0.000 0.278 85 L C -0.700 176.091 176.870 -0.132 0.000 1.005 85 L CA -1.053 53.667 54.840 -0.200 0.000 0.818 85 L CB 1.879 43.680 42.059 -0.431 0.000 1.259 85 L HN 0.678 nan 8.230 nan 0.000 0.418 86 c N 5.202 123.711 118.600 -0.152 0.000 2.285 86 c HA 0.754 5.323 4.570 -0.001 0.000 0.335 86 c C 0.165 174.112 174.090 -0.239 0.000 1.267 86 c CA -0.412 55.804 56.329 -0.188 0.000 1.762 86 c CB -0.071 42.300 42.510 -0.232 0.000 2.365 86 c HN 0.626 nan 8.230 nan 0.000 0.527 87 V N 4.723 124.529 119.914 -0.180 0.000 2.962 87 V HA 0.696 4.815 4.120 -0.001 0.000 0.313 87 V C -0.844 175.125 176.094 -0.208 0.000 1.099 87 V CA -0.907 61.331 62.300 -0.103 0.000 0.971 87 V CB 1.691 33.649 31.823 0.225 0.000 1.028 87 V HN 0.918 nan 8.190 nan 0.000 0.430 88 W N 3.187 124.494 121.300 0.011 0.000 2.322 88 W HA 0.381 5.042 4.660 0.001 0.000 0.307 88 W C 1.066 177.502 176.519 -0.139 0.000 1.220 88 W CA -0.022 57.301 57.345 -0.037 0.000 1.210 88 W CB 1.045 30.502 29.460 -0.005 0.000 1.223 88 W HN 0.972 nan 8.180 nan 0.000 0.511 89 N N 1.520 120.184 118.700 -0.061 0.000 2.270 89 N HA -0.115 4.625 4.740 -0.001 0.000 0.198 89 N C 0.481 175.953 175.510 -0.063 0.000 1.117 89 N CA -0.126 52.688 53.050 -0.393 0.000 0.845 89 N CB 0.008 38.213 38.487 -0.471 0.000 0.980 89 N HN 0.280 nan 8.380 nan 0.000 0.486 90 N N 0.987 119.721 118.700 0.057 0.000 2.295 90 N HA 0.085 4.824 4.740 -0.001 0.000 0.221 90 N C -0.639 174.915 175.510 0.074 0.000 1.129 90 N CA -0.027 53.060 53.050 0.062 0.000 0.836 90 N CB 0.306 38.824 38.487 0.052 0.000 1.040 90 N HN 0.048 nan 8.380 nan 0.000 0.494 91 K N -0.281 120.192 120.400 0.122 0.000 2.435 91 K HA 0.455 4.775 4.320 -0.001 0.000 0.251 91 K C -0.980 175.739 176.600 0.199 0.000 0.954 91 K CA -0.402 55.963 56.287 0.130 0.000 0.820 91 K CB 2.035 34.615 32.500 0.134 0.000 1.292 91 K HN -0.088 nan 8.250 nan 0.000 0.436 92 T N 3.065 117.697 114.554 0.131 0.000 2.840 92 T HA 0.414 4.764 4.350 -0.001 0.000 0.287 92 T C -2.383 172.350 174.700 0.054 0.000 0.991 92 T CA -1.304 60.855 62.100 0.100 0.000 0.964 92 T CB 1.549 70.452 68.868 0.057 0.000 0.954 92 T HN 0.255 nan 8.240 nan 0.000 0.438 93 P HA 0.084 nan 4.420 nan 0.000 0.269 93 P C 0.023 177.424 177.300 0.168 0.000 1.211 93 P CA -0.211 62.886 63.100 -0.004 0.000 0.781 93 P CB 0.231 31.900 31.700 -0.052 0.000 0.877 94 H N -0.292 118.815 119.070 0.061 0.000 3.064 94 H HA 0.186 4.741 4.556 -0.002 0.000 0.329 94 H C 0.311 175.822 175.328 0.304 0.000 1.020 94 H CA -0.514 55.664 56.048 0.217 0.000 1.402 94 H CB 0.402 30.349 29.762 0.308 0.000 1.379 94 H HN 0.449 nan 8.280 nan 0.000 0.594 95 A N 4.874 127.952 122.820 0.431 0.000 2.274 95 A HA 0.323 4.642 4.320 -0.001 0.000 0.309 95 A C 0.167 178.000 177.584 0.414 0.000 1.226 95 A CA -0.681 51.602 52.037 0.409 0.000 0.853 95 A CB 0.233 19.480 19.000 0.411 0.000 1.146 95 A HN 0.658 nan 8.150 nan 0.000 0.518 96 I N 2.469 123.221 120.570 0.303 0.000 2.533 96 I HA 0.141 4.310 4.170 -0.001 0.000 0.284 96 I C 1.340 177.537 176.117 0.132 0.000 1.109 96 I CA 0.200 61.587 61.300 0.145 0.000 1.412 96 I CB 1.395 39.457 38.000 0.103 0.000 1.396 96 I HN 0.795 nan 8.210 nan 0.000 0.543 97 A N 5.430 128.131 122.820 -0.199 0.000 2.035 97 A HA 0.698 5.018 4.320 -0.001 0.000 0.208 97 A C 0.827 178.272 177.584 -0.232 0.000 1.206 97 A CA 0.767 52.546 52.037 -0.431 0.000 0.773 97 A CB 0.261 18.494 19.000 -1.278 0.000 0.878 97 A HN 0.766 nan 8.150 nan 0.000 0.469 98 A N -1.121 121.583 122.820 -0.194 0.000 2.612 98 A HA 0.675 4.994 4.320 -0.001 0.000 0.293 98 A C -1.360 176.168 177.584 -0.093 0.000 1.075 98 A CA -0.249 51.716 52.037 -0.119 0.000 0.680 98 A CB 0.672 19.595 19.000 -0.127 0.000 1.279 98 A HN 0.646 nan 8.150 nan 0.000 0.411 99 I N 1.045 121.582 120.570 -0.055 0.000 2.647 99 I HA 0.681 4.851 4.170 -0.001 0.000 0.295 99 I C -0.327 175.773 176.117 -0.028 0.000 1.078 99 I CA -0.329 60.947 61.300 -0.040 0.000 1.048 99 I CB 2.262 40.258 38.000 -0.007 0.000 1.239 99 I HN 0.899 nan 8.210 nan 0.000 0.421 100 S N 7.195 122.878 115.700 -0.028 0.000 2.513 100 S HA 0.736 5.206 4.470 -0.001 0.000 0.299 100 S C -0.850 173.748 174.600 -0.004 0.000 1.087 100 S CA -0.877 57.313 58.200 -0.017 0.000 1.012 100 S CB 1.918 65.104 63.200 -0.024 0.000 1.044 100 S HN 0.616 nan 8.310 nan 0.000 0.485 101 M N 2.370 121.973 119.600 0.004 0.000 2.321 101 M HA 0.772 5.252 4.480 -0.001 0.000 0.315 101 M C -0.526 175.778 176.300 0.007 0.000 1.052 101 M CA -0.455 54.853 55.300 0.014 0.000 0.936 101 M CB 2.184 34.796 32.600 0.020 0.000 1.639 101 M HN 1.047 nan 8.290 nan 0.000 0.433 102 A N 2.600 125.425 122.820 0.009 0.000 2.608 102 A HA 0.677 4.997 4.320 -0.001 0.000 0.292 102 A C -1.422 176.167 177.584 0.009 0.000 1.066 102 A CA -1.058 50.982 52.037 0.006 0.000 0.676 102 A CB 1.317 20.317 19.000 0.000 0.000 1.277 102 A HN 0.973 nan 8.150 nan 0.000 0.413 103 N N 0.000 118.704 118.700 0.007 0.000 1.763 103 N HA 0.000 4.739 4.740 -0.001 0.000 0.220 103 N CA 0.000 53.054 53.050 0.008 0.000 0.885 103 N CB 0.000 38.490 38.487 0.004 0.000 1.341 103 N HN 0.000 nan 8.380 nan 0.000 0.667