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 1pzj_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 0.000 174.708 174.700 0.013 0.000 1.109 1 T CA 0.000 62.109 62.100 0.015 0.000 1.349 1 T CB 0.000 68.873 68.868 0.008 0.000 0.612 2 P HA 0.360 nan 4.420 nan 0.000 0.270 2 P C 0.029 177.335 177.300 0.011 0.000 1.223 2 P CA -0.057 63.052 63.100 0.014 0.000 0.785 2 P CB 0.832 32.547 31.700 0.025 0.000 0.923 3 Q N 0.385 120.189 119.800 0.006 0.000 2.247 3 Q HA 0.101 4.440 4.340 -0.001 0.000 0.211 3 Q C -0.071 175.929 176.000 0.000 0.000 0.861 3 Q CA 0.135 55.940 55.803 0.003 0.000 0.949 3 Q CB 0.211 28.949 28.738 0.001 0.000 1.115 3 Q HN 0.675 nan 8.270 nan 0.000 0.507 4 N N -1.717 116.982 118.700 -0.001 0.000 3.046 4 N HA 0.122 4.861 4.740 -0.001 0.000 0.243 4 N C -0.076 175.429 175.510 -0.009 0.000 1.452 4 N CA -0.676 52.370 53.050 -0.006 0.000 0.882 4 N CB 0.189 38.670 38.487 -0.010 0.000 1.425 4 N HN -0.087 nan 8.380 nan 0.000 0.517 5 I N -0.439 120.119 120.570 -0.019 0.000 2.361 5 I HA -0.208 3.962 4.170 -0.001 0.000 0.251 5 I C 1.004 177.102 176.117 -0.033 0.000 1.133 5 I CA 1.570 62.852 61.300 -0.031 0.000 1.413 5 I CB -0.084 37.889 38.000 -0.045 0.000 1.073 5 I HN 0.724 nan 8.210 nan 0.000 0.424 6 T N 0.442 114.978 114.554 -0.030 0.000 2.777 6 T HA -0.145 4.205 4.350 -0.001 0.000 0.266 6 T C 1.416 176.104 174.700 -0.019 0.000 1.040 6 T CA 1.581 63.662 62.100 -0.031 0.000 1.141 6 T CB -0.269 68.581 68.868 -0.030 0.000 0.868 6 T HN 0.381 nan 8.240 nan 0.000 0.444 7 D N 0.950 121.344 120.400 -0.010 0.000 2.144 7 D HA 0.012 4.652 4.640 -0.001 0.000 0.200 7 D C 2.021 178.331 176.300 0.017 0.000 0.978 7 D CA 0.408 54.407 54.000 -0.002 0.000 0.833 7 D CB -0.422 40.377 40.800 -0.002 0.000 0.961 7 D HN 0.257 nan 8.370 nan 0.000 0.470 8 L N 0.030 121.270 121.223 0.029 0.000 2.017 8 L HA -0.170 4.170 4.340 -0.001 0.000 0.208 8 L C 2.416 179.367 176.870 0.135 0.000 1.073 8 L CA 1.262 56.151 54.840 0.081 0.000 0.745 8 L CB -0.265 41.829 42.059 0.057 0.000 0.894 8 L HN 0.094 nan 8.230 nan 0.000 0.432 9 c N 0.124 118.749 118.600 0.041 0.000 2.413 9 c HA -0.162 4.408 4.570 -0.001 0.000 0.277 9 c C 2.995 177.129 174.090 0.073 0.000 1.265 9 c CA 0.894 57.229 56.329 0.010 0.000 1.752 9 c CB -1.104 41.359 42.510 -0.078 0.000 1.998 9 c HN 0.693 nan 8.230 nan 0.000 0.489 10 A N -0.427 122.414 122.820 0.035 0.000 2.172 10 A HA -0.109 4.210 4.320 -0.001 0.000 0.216 10 A C 1.903 179.489 177.584 0.003 0.000 1.154 10 A CA 1.264 53.306 52.037 0.009 0.000 0.701 10 A CB -0.541 18.452 19.000 -0.011 0.000 0.789 10 A HN 0.802 nan 8.150 nan 0.000 0.465 11 E N -1.691 118.512 120.200 0.005 0.000 2.482 11 E HA -0.007 4.342 4.350 -0.001 0.000 0.196 11 E C -0.722 175.660 176.600 -0.364 0.000 1.047 11 E CA 0.228 56.516 56.400 -0.186 0.000 0.869 11 E CB 0.020 29.545 29.700 -0.291 0.000 0.836 11 E HN 0.770 nan 8.360 nan 0.000 0.520 12 Y N -0.709 119.608 120.300 0.028 0.000 2.509 12 Y HA 0.247 4.796 4.550 -0.001 0.000 0.341 12 Y C 0.450 176.415 175.900 0.108 0.000 1.038 12 Y CA -1.075 57.087 58.100 0.102 0.000 1.089 12 Y CB 0.945 39.471 38.460 0.111 0.000 1.241 12 Y HN -0.031 nan 8.280 nan 0.000 0.468 13 H N 3.184 122.405 119.070 0.253 0.000 2.551 13 H HA 0.112 4.667 4.556 -0.001 0.000 0.358 13 H C -0.075 175.398 175.328 0.242 0.000 1.151 13 H CA 0.461 56.619 56.048 0.184 0.000 1.374 13 H CB 0.667 30.513 29.762 0.140 0.000 1.473 13 H HN 0.800 nan 8.280 nan 0.000 0.574 14 N N 1.814 120.533 118.700 0.031 0.000 2.754 14 N HA -0.182 4.558 4.740 -0.001 0.000 0.248 14 N C -0.407 175.180 175.510 0.128 0.000 1.093 14 N CA 1.235 54.380 53.050 0.159 0.000 0.699 14 N CB -1.457 37.247 38.487 0.361 0.000 1.016 14 N HN 0.769 nan 8.380 nan 0.000 0.552 15 T N -2.373 112.173 114.554 -0.014 0.000 2.930 15 T HA 0.715 5.064 4.350 -0.001 0.000 0.290 15 T C -0.158 174.472 174.700 -0.116 0.000 1.052 15 T CA -0.793 61.225 62.100 -0.136 0.000 1.017 15 T CB 3.107 71.822 68.868 -0.255 0.000 1.137 15 T HN 0.298 nan 8.240 nan 0.000 0.511 16 Q N 0.567 120.294 119.800 -0.121 0.000 2.482 16 Q HA 0.530 4.870 4.340 -0.001 0.000 0.286 16 Q C -1.628 174.333 176.000 -0.065 0.000 1.007 16 Q CA -1.212 54.535 55.803 -0.094 0.000 0.801 16 Q CB 1.521 30.198 28.738 -0.101 0.000 1.455 16 Q HN 0.572 nan 8.270 nan 0.000 0.398 17 I N 2.303 122.823 120.570 -0.083 0.000 2.365 17 I HA 0.293 4.463 4.170 -0.001 0.000 0.291 17 I C -0.514 175.546 176.117 -0.096 0.000 1.004 17 I CA -0.323 60.941 61.300 -0.061 0.000 1.311 17 I CB 0.599 38.557 38.000 -0.071 0.000 1.401 17 I HN 0.663 nan 8.210 nan 0.000 0.491 18 H N 3.124 122.153 119.070 -0.067 0.000 2.459 18 H HA 0.388 4.944 4.556 -0.001 0.000 0.332 18 H C -0.265 174.994 175.328 -0.115 0.000 1.094 18 H CA -0.226 55.794 56.048 -0.047 0.000 1.224 18 H CB 1.371 31.133 29.762 0.000 0.000 1.449 18 H HN 0.400 nan 8.280 nan 0.000 0.484 19 T N 5.201 119.754 114.554 -0.002 0.000 2.758 19 T HA 0.155 4.504 4.350 -0.001 0.000 0.285 19 T C 0.758 175.407 174.700 -0.085 0.000 0.981 19 T CA -0.619 61.449 62.100 -0.053 0.000 0.965 19 T CB 0.734 69.575 68.868 -0.045 0.000 0.927 19 T HN 0.294 nan 8.240 nan 0.000 0.448 20 L N 2.163 123.286 121.223 -0.166 0.000 2.347 20 L HA 0.280 4.620 4.340 -0.001 0.000 0.196 20 L C 1.083 177.884 176.870 -0.115 0.000 1.072 20 L CA 0.630 55.319 54.840 -0.252 0.000 0.817 20 L CB -1.057 40.624 42.059 -0.629 0.000 1.029 20 L HN 0.661 nan 8.230 nan 0.000 0.478 21 N N 2.088 120.745 118.700 -0.071 0.000 2.699 21 N HA -0.216 4.524 4.740 -0.001 0.000 0.256 21 N C -0.401 175.129 175.510 0.033 0.000 0.993 21 N CA 1.050 54.094 53.050 -0.010 0.000 0.759 21 N CB -0.802 37.680 38.487 -0.009 0.000 0.906 21 N HN 0.471 nan 8.380 nan 0.000 0.541 22 D N -0.581 119.866 120.400 0.079 0.000 2.623 22 D HA 0.229 4.869 4.640 -0.001 0.000 0.241 22 D C -0.683 175.799 176.300 0.304 0.000 1.241 22 D CA -0.690 53.416 54.000 0.178 0.000 0.788 22 D CB 1.090 42.020 40.800 0.216 0.000 1.413 22 D HN 0.200 nan 8.370 nan 0.000 0.429 23 K N 1.281 121.835 120.400 0.256 0.000 2.180 23 K HA 0.399 4.719 4.320 -0.001 0.000 0.251 23 K C 0.123 176.893 176.600 0.284 0.000 1.014 23 K CA -0.484 55.942 56.287 0.232 0.000 0.913 23 K CB 0.706 33.270 32.500 0.107 0.000 1.008 23 K HN 0.381 nan 8.250 nan 0.000 0.490 24 I N 2.511 123.154 120.570 0.123 0.000 2.556 24 I HA -0.051 4.118 4.170 -0.001 0.000 0.284 24 I C 0.892 177.074 176.117 0.107 0.000 1.114 24 I CA -0.181 61.027 61.300 -0.154 0.000 1.418 24 I CB 0.285 38.280 38.000 -0.008 0.000 1.394 24 I HN 0.694 nan 8.210 nan 0.000 0.552 25 F N 5.400 125.275 119.950 -0.124 0.000 2.219 25 F HA -0.018 4.508 4.527 -0.001 0.000 0.294 25 F C 1.250 177.113 175.800 0.105 0.000 1.086 25 F CA 0.607 58.632 58.000 0.042 0.000 1.330 25 F CB 0.315 39.322 39.000 0.012 0.000 1.047 25 F HN 0.526 nan 8.300 nan 0.000 0.495 26 S N -1.470 114.217 115.700 -0.022 0.000 2.564 26 S HA 0.429 4.898 4.470 -0.001 0.000 0.274 26 S C -1.624 172.777 174.600 -0.332 0.000 1.124 26 S CA -0.607 57.435 58.200 -0.263 0.000 0.869 26 S CB 1.715 64.834 63.200 -0.135 0.000 1.105 26 S HN 0.225 nan 8.310 nan 0.000 0.472 27 Y N 1.057 120.937 120.300 -0.700 0.000 2.373 27 Y HA 0.647 5.197 4.550 0.001 0.000 0.336 27 Y C -0.989 174.710 175.900 -0.334 0.000 0.979 27 Y CA -0.122 57.671 58.100 -0.513 0.000 1.080 27 Y CB 2.119 40.177 38.460 -0.671 0.000 1.190 27 Y HN 0.886 nan 8.280 nan 0.000 0.446 28 T N 6.543 120.591 114.554 -0.844 0.000 2.861 28 T HA 0.451 4.801 4.350 -0.001 0.000 0.287 28 T C -1.362 172.923 174.700 -0.691 0.000 1.003 28 T CA -0.849 60.918 62.100 -0.555 0.000 0.977 28 T CB 1.437 70.117 68.868 -0.313 0.000 0.996 28 T HN 0.726 nan 8.240 nan 0.000 0.448 29 E N 0.650 120.625 120.200 -0.375 0.000 2.383 29 E HA 0.709 5.058 4.350 -0.001 0.000 0.275 29 E C -1.355 175.188 176.600 -0.096 0.000 0.918 29 E CA -0.930 55.339 56.400 -0.218 0.000 0.764 29 E CB 2.059 31.712 29.700 -0.077 0.000 1.252 29 E HN 0.428 nan 8.360 nan 0.000 0.449 30 S N 1.848 117.509 115.700 -0.065 0.000 2.538 30 S HA 0.388 4.858 4.470 -0.001 0.000 0.288 30 S C -0.156 174.432 174.600 -0.019 0.000 1.108 30 S CA -0.820 57.356 58.200 -0.040 0.000 0.971 30 S CB 1.015 64.188 63.200 -0.045 0.000 1.041 30 S HN 0.645 nan 8.310 nan 0.000 0.483 31 L N 2.770 123.986 121.223 -0.012 0.000 2.728 31 L HA 0.730 5.069 4.340 -0.001 0.000 0.238 31 L C 0.723 177.589 176.870 -0.007 0.000 1.143 31 L CA -0.234 54.603 54.840 -0.005 0.000 0.937 31 L CB -0.505 41.554 42.059 -0.000 0.000 1.225 31 L HN 0.571 nan 8.230 nan 0.000 0.507 32 A N 0.761 123.575 122.820 -0.010 0.000 2.445 32 A HA 0.585 4.904 4.320 -0.001 0.000 0.242 32 A C 0.937 178.517 177.584 -0.007 0.000 1.075 32 A CA 0.185 52.217 52.037 -0.009 0.000 0.777 32 A CB -0.276 18.717 19.000 -0.012 0.000 1.013 32 A HN 0.432 nan 8.150 nan 0.000 0.493 33 G N 0.852 109.649 108.800 -0.005 0.000 2.340 33 G HA2 0.411 4.370 3.960 -0.001 0.000 0.245 33 G HA3 0.411 4.370 3.960 -0.001 0.000 0.245 33 G C 0.486 175.385 174.900 -0.003 0.000 1.294 33 G CA 0.042 45.140 45.100 -0.003 0.000 0.896 33 G HN 0.907 nan 8.290 nan 0.000 0.522 34 K N 0.494 120.893 120.400 -0.001 0.000 3.547 34 K HA -0.144 4.175 4.320 -0.001 0.000 0.309 34 K C 0.716 177.317 176.600 0.000 0.000 1.324 34 K CA 1.106 57.393 56.287 0.001 0.000 0.988 34 K CB -0.886 31.615 32.500 0.000 0.000 1.261 34 K HN 0.597 nan 8.250 nan 0.000 0.444 35 R N 1.016 121.514 120.500 -0.003 0.000 2.734 35 R HA 0.134 4.473 4.340 -0.001 0.000 0.395 35 R C -0.717 175.577 176.300 -0.010 0.000 1.096 35 R CA -0.240 55.856 56.100 -0.007 0.000 1.071 35 R CB 0.448 30.741 30.300 -0.012 0.000 1.348 35 R HN 0.155 nan 8.270 nan 0.000 0.600 36 E N 2.452 122.649 120.200 -0.005 0.000 1.865 36 E HA 0.171 4.520 4.350 -0.001 0.000 0.269 36 E C 0.579 177.175 176.600 -0.007 0.000 1.177 36 E CA 0.174 56.570 56.400 -0.006 0.000 0.932 36 E CB 0.299 29.997 29.700 -0.003 0.000 1.066 36 E HN 0.290 nan 8.360 nan 0.000 0.405 37 M N -0.501 119.089 119.600 -0.016 0.000 2.813 37 M HA 0.861 5.341 4.480 -0.001 0.000 0.270 37 M C -1.566 174.703 176.300 -0.052 0.000 1.267 37 M CA -1.249 54.040 55.300 -0.018 0.000 0.822 37 M CB 1.825 34.417 32.600 -0.012 0.000 1.671 37 M HN 0.161 nan 8.290 nan 0.000 0.468 38 A N 1.294 124.078 122.820 -0.059 0.000 2.413 38 A HA 0.940 5.259 4.320 -0.001 0.000 0.307 38 A C -1.350 176.152 177.584 -0.138 0.000 1.087 38 A CA -0.816 51.121 52.037 -0.166 0.000 0.750 38 A CB 1.505 20.425 19.000 -0.134 0.000 1.296 38 A HN 0.827 nan 8.150 nan 0.000 0.423 39 I N 2.216 122.641 120.570 -0.242 0.000 2.533 39 I HA 0.472 4.641 4.170 -0.001 0.000 0.290 39 I C -0.584 175.425 176.117 -0.181 0.000 1.056 39 I CA -0.466 60.749 61.300 -0.141 0.000 1.057 39 I CB 1.884 39.810 38.000 -0.123 0.000 1.240 39 I HN 0.717 nan 8.210 nan 0.000 0.423 40 I N 2.350 122.900 120.570 -0.033 0.000 2.740 40 I HA 0.858 5.028 4.170 -0.001 0.000 0.303 40 I C -0.213 175.907 176.117 0.005 0.000 1.044 40 I CA -0.355 60.925 61.300 -0.034 0.000 1.064 40 I CB 2.340 40.358 38.000 0.031 0.000 1.249 40 I HN 0.599 nan 8.210 nan 0.000 0.433 41 T N 0.436 114.943 114.554 -0.077 0.000 2.901 41 T HA 0.712 5.062 4.350 -0.001 0.000 0.293 41 T C -0.921 173.656 174.700 -0.205 0.000 1.084 41 T CA -0.578 61.518 62.100 -0.008 0.000 1.008 41 T CB 1.729 70.638 68.868 0.070 0.000 1.170 41 T HN 0.478 nan 8.240 nan 0.000 0.509 42 F N 0.476 120.533 119.950 0.178 0.000 2.579 42 F HA 0.512 5.038 4.527 -0.002 0.000 0.324 42 F C 1.698 177.487 175.800 -0.019 0.000 1.058 42 F CA -1.350 56.753 58.000 0.171 0.000 0.944 42 F CB 2.215 41.318 39.000 0.172 0.000 1.245 42 F HN 0.818 nan 8.300 nan 0.000 0.477 43 K N -0.197 120.267 120.400 0.107 0.000 2.360 43 K HA -0.157 4.163 4.320 -0.001 0.000 0.201 43 K C 0.693 177.207 176.600 -0.144 0.000 1.046 43 K CA 1.674 57.806 56.287 -0.258 0.000 0.945 43 K CB -0.426 32.004 32.500 -0.118 0.000 0.750 43 K HN 0.634 nan 8.250 nan 0.000 0.464 44 N N 0.538 119.247 118.700 0.015 0.000 2.521 44 N HA 0.006 4.746 4.740 -0.001 0.000 0.188 44 N C 1.120 176.617 175.510 -0.021 0.000 1.146 44 N CA 0.904 53.956 53.050 0.004 0.000 0.893 44 N CB 0.342 38.857 38.487 0.045 0.000 0.975 44 N HN 0.482 nan 8.380 nan 0.000 0.451 45 G N -1.533 107.239 108.800 -0.047 0.000 2.213 45 G HA2 -0.195 3.764 3.960 -0.001 0.000 0.236 45 G HA3 -0.195 3.764 3.960 -0.001 0.000 0.236 45 G C 0.233 175.095 174.900 -0.063 0.000 0.991 45 G CA 0.092 45.151 45.100 -0.070 0.000 0.629 45 G HN 0.810 nan 8.290 nan 0.000 0.517 46 A N 0.304 123.119 122.820 -0.009 0.000 2.477 46 A HA 0.650 4.969 4.320 -0.001 0.000 0.246 46 A C 0.510 177.958 177.584 -0.226 0.000 1.078 46 A CA 1.425 53.369 52.037 -0.156 0.000 0.770 46 A CB 0.408 19.390 19.000 -0.030 0.000 1.011 46 A HN 0.826 nan 8.150 nan 0.000 0.494 47 T N 2.183 116.388 114.554 -0.582 0.000 2.861 47 T HA 0.664 5.014 4.350 -0.001 0.000 0.287 47 T C -1.084 173.149 174.700 -0.778 0.000 1.003 47 T CA 0.055 61.888 62.100 -0.446 0.000 0.977 47 T CB 0.524 69.238 68.868 -0.256 0.000 0.996 47 T HN 0.387 nan 8.240 nan 0.000 0.448 48 F N 1.592 121.562 119.950 0.033 0.000 2.599 48 F HA 0.544 5.071 4.527 -0.001 0.000 0.311 48 F C 0.039 175.863 175.800 0.040 0.000 1.076 48 F CA -1.119 56.909 58.000 0.046 0.000 0.937 48 F CB 2.070 41.122 39.000 0.087 0.000 1.282 48 F HN 0.483 nan 8.300 nan 0.000 0.460 49 Q N 0.367 120.315 119.800 0.247 0.000 2.348 49 Q HA 0.822 5.161 4.340 -0.001 0.000 0.271 49 Q C -1.823 174.277 176.000 0.168 0.000 1.067 49 Q CA -1.132 54.761 55.803 0.149 0.000 0.839 49 Q CB 2.469 31.270 28.738 0.105 0.000 1.354 49 Q HN 0.432 nan 8.270 nan 0.000 0.447 50 V N 2.219 122.200 119.914 0.112 0.000 2.364 50 V HA 0.167 4.287 4.120 -0.001 0.000 0.272 50 V C 0.033 176.180 176.094 0.088 0.000 1.036 50 V CA -0.497 61.869 62.300 0.111 0.000 0.880 50 V CB 0.741 32.613 31.823 0.082 0.000 0.991 50 V HN 0.777 nan 8.190 nan 0.000 0.460 51 E N 2.641 122.914 120.200 0.122 0.000 2.418 51 E HA 0.178 4.527 4.350 -0.001 0.000 0.261 51 E C -0.335 176.307 176.600 0.070 0.000 1.070 51 E CA -0.418 56.050 56.400 0.113 0.000 0.931 51 E CB 1.085 30.893 29.700 0.179 0.000 0.954 51 E HN 0.480 nan 8.360 nan 0.000 0.439 52 V N 4.196 124.148 119.914 0.062 0.000 2.673 52 V HA -0.007 4.113 4.120 -0.001 0.000 0.303 52 V C -1.999 174.138 176.094 0.073 0.000 1.046 52 V CA -1.066 61.258 62.300 0.041 0.000 1.126 52 V CB 0.025 31.869 31.823 0.034 0.000 0.934 52 V HN 0.610 nan 8.190 nan 0.000 0.487 53 P HA 0.289 nan 4.420 nan 0.000 0.264 53 P C 0.170 177.565 177.300 0.159 0.000 1.193 53 P CA 0.564 63.671 63.100 0.012 0.000 0.763 53 P CB 0.563 32.230 31.700 -0.054 0.000 0.810 54 G N 0.533 109.555 108.800 0.370 0.000 2.798 54 G HA2 0.389 4.348 3.960 -0.001 0.000 0.286 54 G HA3 0.389 4.348 3.960 -0.001 0.000 0.286 54 G C 0.669 175.611 174.900 0.070 0.000 1.389 54 G CA -0.428 44.753 45.100 0.135 0.000 0.894 54 G HN 0.335 nan 8.290 nan 0.000 0.488 55 S N -0.546 115.148 115.700 -0.011 0.000 2.515 55 S HA -0.142 4.328 4.470 -0.001 0.000 0.231 55 S C 1.917 176.465 174.600 -0.086 0.000 0.987 55 S CA 1.445 59.628 58.200 -0.028 0.000 0.936 55 S CB -0.105 63.077 63.200 -0.030 0.000 0.766 55 S HN 0.708 nan 8.310 nan 0.000 0.528 56 Q N 1.444 121.128 119.800 -0.195 0.000 2.224 56 Q HA -0.096 4.243 4.340 -0.001 0.000 0.203 56 Q C -0.246 175.569 176.000 -0.308 0.000 0.970 56 Q CA 1.048 56.672 55.803 -0.298 0.000 0.865 56 Q CB -0.906 27.561 28.738 -0.453 0.000 0.922 56 Q HN 0.745 nan 8.270 nan 0.000 0.445 57 H N 1.730 120.749 119.070 -0.085 0.000 2.610 57 H HA 0.346 4.902 4.556 0.000 0.000 0.336 57 H C 0.373 175.686 175.328 -0.026 0.000 1.087 57 H CA -0.404 55.607 56.048 -0.062 0.000 1.405 57 H CB 0.818 30.550 29.762 -0.050 0.000 1.460 57 H HN 0.328 nan 8.280 nan 0.000 0.538 58 I N -0.742 119.899 120.570 0.118 0.000 2.834 58 I HA 0.161 4.331 4.170 -0.001 0.000 0.305 58 I C 0.450 176.613 176.117 0.077 0.000 1.008 58 I CA -0.768 60.579 61.300 0.078 0.000 1.273 58 I CB 1.070 39.112 38.000 0.070 0.000 1.432 58 I HN 0.456 nan 8.210 nan 0.000 0.557 59 D N 1.783 122.215 120.400 0.053 0.000 2.149 59 D HA -0.178 4.462 4.640 -0.001 0.000 0.198 59 D C 2.256 178.579 176.300 0.039 0.000 0.990 59 D CA 2.048 56.072 54.000 0.041 0.000 0.839 59 D CB -0.197 40.622 40.800 0.031 0.000 0.948 59 D HN 0.796 nan 8.370 nan 0.000 0.460 60 S N 0.014 115.742 115.700 0.047 0.000 2.481 60 S HA -0.109 4.361 4.470 -0.001 0.000 0.231 60 S C 1.733 176.360 174.600 0.046 0.000 0.996 60 S CA 0.499 58.726 58.200 0.045 0.000 0.942 60 S CB -0.226 63.005 63.200 0.052 0.000 0.768 60 S HN 0.297 nan 8.310 nan 0.000 0.520 61 Q N 0.550 120.384 119.800 0.056 0.000 2.311 61 Q HA 0.097 4.437 4.340 -0.001 0.000 0.203 61 Q C 1.674 177.662 176.000 -0.021 0.000 0.954 61 Q CA 0.466 56.294 55.803 0.043 0.000 0.885 61 Q CB -0.014 28.779 28.738 0.091 0.000 0.963 61 Q HN 0.339 nan 8.270 nan 0.000 0.471 62 K N 1.378 121.764 120.400 -0.024 0.000 2.032 62 K HA -0.138 4.181 4.320 -0.001 0.000 0.209 62 K C 1.764 178.343 176.600 -0.036 0.000 1.048 62 K CA 1.283 57.539 56.287 -0.053 0.000 0.927 62 K CB -0.195 32.291 32.500 -0.024 0.000 0.712 62 K HN 0.142 nan 8.250 nan 0.000 0.441 63 K N 0.328 120.722 120.400 -0.011 0.000 2.097 63 K HA -0.039 4.280 4.320 -0.001 0.000 0.206 63 K C 2.092 178.691 176.600 -0.002 0.000 1.049 63 K CA 1.147 57.432 56.287 -0.003 0.000 0.933 63 K CB -0.085 32.419 32.500 0.006 0.000 0.717 63 K HN 0.140 nan 8.250 nan 0.000 0.442 64 A N 1.034 123.855 122.820 0.002 0.000 1.968 64 A HA -0.090 4.229 4.320 -0.001 0.000 0.217 64 A C 1.993 179.579 177.584 0.003 0.000 1.169 64 A CA 0.996 53.040 52.037 0.011 0.000 0.638 64 A CB -0.414 18.602 19.000 0.027 0.000 0.812 64 A HN 0.171 nan 8.150 nan 0.000 0.446 65 I N -0.228 120.326 120.570 -0.027 0.000 2.226 65 I HA -0.219 3.951 4.170 -0.001 0.000 0.245 65 I C 2.396 178.505 176.117 -0.013 0.000 1.100 65 I CA 1.215 62.490 61.300 -0.042 0.000 1.374 65 I CB -0.275 37.643 38.000 -0.136 0.000 1.057 65 I HN 0.267 nan 8.210 nan 0.000 0.413 66 E N 0.548 120.740 120.200 -0.013 0.000 2.077 66 E HA -0.239 4.110 4.350 -0.001 0.000 0.193 66 E C 2.147 178.756 176.600 0.015 0.000 0.989 66 E CA 0.999 57.401 56.400 0.003 0.000 0.800 66 E CB -0.440 29.259 29.700 -0.001 0.000 0.746 66 E HN 0.433 nan 8.360 nan 0.000 0.452 67 R N 0.228 120.735 120.500 0.012 0.000 2.081 67 R HA -0.143 4.196 4.340 -0.001 0.000 0.235 67 R C 2.313 178.628 176.300 0.025 0.000 1.131 67 R CA 1.667 57.777 56.100 0.016 0.000 0.960 67 R CB -0.190 30.119 30.300 0.014 0.000 0.856 67 R HN 0.075 nan 8.270 nan 0.000 0.436 68 M N 1.224 120.843 119.600 0.032 0.000 2.117 68 M HA -0.128 4.351 4.480 -0.001 0.000 0.262 68 M C 1.637 177.978 176.300 0.069 0.000 1.065 68 M CA 1.845 57.173 55.300 0.046 0.000 1.114 68 M CB -0.015 32.616 32.600 0.051 0.000 1.361 68 M HN 0.010 nan 8.290 nan 0.000 0.408 69 K N -0.157 120.289 120.400 0.076 0.000 2.097 69 K HA -0.155 4.164 4.320 -0.001 0.000 0.206 69 K C 1.620 178.275 176.600 0.092 0.000 1.049 69 K CA 1.499 57.861 56.287 0.124 0.000 0.933 69 K CB -0.392 32.178 32.500 0.117 0.000 0.717 69 K HN 0.381 nan 8.250 nan 0.000 0.442 70 D N 0.263 120.688 120.400 0.042 0.000 2.104 70 D HA -0.133 4.506 4.640 -0.001 0.000 0.194 70 D C 1.883 178.175 176.300 -0.013 0.000 0.994 70 D CA 1.407 55.409 54.000 0.004 0.000 0.830 70 D CB -0.484 40.318 40.800 0.003 0.000 0.959 70 D HN 0.126 nan 8.370 nan 0.000 0.452 71 T N 1.138 115.699 114.554 0.011 0.000 2.746 71 T HA -0.061 4.288 4.350 -0.001 0.000 0.267 71 T C 2.215 176.924 174.700 0.014 0.000 1.039 71 T CA 0.573 62.680 62.100 0.011 0.000 1.142 71 T CB -0.261 68.621 68.868 0.024 0.000 0.866 71 T HN 0.117 nan 8.240 nan 0.000 0.444 72 L N 0.470 121.724 121.223 0.051 0.000 2.056 72 L HA -0.052 4.288 4.340 -0.001 0.000 0.207 72 L C 2.859 179.683 176.870 -0.077 0.000 1.078 72 L CA 1.304 56.199 54.840 0.092 0.000 0.749 72 L CB -0.524 41.683 42.059 0.247 0.000 0.901 72 L HN 0.175 nan 8.230 nan 0.000 0.433 73 R N 0.755 121.067 120.500 -0.314 0.000 2.073 73 R HA -0.199 4.141 4.340 -0.001 0.000 0.234 73 R C 2.350 178.494 176.300 -0.260 0.000 1.134 73 R CA 1.728 57.422 56.100 -0.677 0.000 0.952 73 R CB -0.272 29.664 30.300 -0.606 0.000 0.850 73 R HN 0.329 nan 8.270 nan 0.000 0.433 74 I N 0.438 120.925 120.570 -0.139 0.000 2.439 74 I HA -0.131 4.039 4.170 -0.001 0.000 0.251 74 I C 2.135 178.219 176.117 -0.055 0.000 1.139 74 I CA 1.172 62.423 61.300 -0.081 0.000 1.438 74 I CB -0.129 37.837 38.000 -0.056 0.000 1.085 74 I HN 0.332 nan 8.210 nan 0.000 0.427 75 A N 0.465 123.270 122.820 -0.026 0.000 1.883 75 A HA -0.329 3.990 4.320 -0.001 0.000 0.217 75 A C 2.242 179.825 177.584 -0.003 0.000 1.186 75 A CA 2.033 54.073 52.037 0.004 0.000 0.624 75 A CB -1.287 17.742 19.000 0.049 0.000 0.822 75 A HN 0.647 nan 8.150 nan 0.000 0.444 76 Y N 0.538 120.784 120.300 -0.091 0.000 2.128 76 Y HA -0.183 4.367 4.550 0.000 0.000 0.284 76 Y C 1.922 177.769 175.900 -0.089 0.000 1.154 76 Y CA 2.052 60.099 58.100 -0.088 0.000 1.149 76 Y CB -0.368 38.023 38.460 -0.114 0.000 0.976 76 Y HN 0.206 nan 8.280 nan 0.000 0.505 77 L N -0.392 120.700 121.223 -0.219 0.000 2.217 77 L HA -0.131 4.208 4.340 -0.001 0.000 0.211 77 L C 2.243 178.974 176.870 -0.232 0.000 1.107 77 L CA 1.672 56.356 54.840 -0.261 0.000 0.783 77 L CB -0.751 41.253 42.059 -0.091 0.000 0.919 77 L HN 0.395 nan 8.230 nan 0.000 0.442 78 T N -4.486 109.970 114.554 -0.164 0.000 3.107 78 T HA 0.062 4.412 4.350 -0.001 0.000 0.249 78 T C 0.636 175.264 174.700 -0.120 0.000 1.096 78 T CA -0.130 61.900 62.100 -0.117 0.000 1.012 78 T CB -0.045 68.781 68.868 -0.069 0.000 0.977 78 T HN 0.380 nan 8.240 nan 0.000 0.527 79 E N 0.322 120.419 120.200 -0.172 0.000 2.637 79 E HA -0.169 4.180 4.350 -0.001 0.000 0.265 79 E C 0.221 176.796 176.600 -0.042 0.000 1.073 79 E CA 0.042 56.366 56.400 -0.127 0.000 0.778 79 E CB -2.151 27.477 29.700 -0.119 0.000 1.362 79 E HN 0.835 nan 8.360 nan 0.000 0.413 80 A N 1.487 124.293 122.820 -0.024 0.000 2.477 80 A HA 0.177 4.496 4.320 -0.001 0.000 0.246 80 A C 0.501 178.117 177.584 0.054 0.000 1.078 80 A CA 0.107 52.151 52.037 0.011 0.000 0.770 80 A CB 0.494 19.501 19.000 0.012 0.000 1.011 80 A HN 0.231 nan 8.150 nan 0.000 0.494 81 K N 2.643 123.076 120.400 0.055 0.000 2.416 81 K HA 0.305 4.625 4.320 -0.001 0.000 0.283 81 K C -0.753 175.900 176.600 0.088 0.000 1.037 81 K CA -0.177 56.160 56.287 0.082 0.000 0.995 81 K CB 0.269 32.801 32.500 0.054 0.000 0.938 81 K HN 0.434 nan 8.250 nan 0.000 0.475 82 V N 5.232 125.231 119.914 0.142 0.000 2.432 82 V HA 0.015 4.135 4.120 -0.001 0.000 0.271 82 V C 1.358 177.467 176.094 0.025 0.000 1.046 82 V CA -0.144 62.222 62.300 0.110 0.000 0.945 82 V CB 1.152 33.112 31.823 0.229 0.000 0.992 82 V HN 0.957 nan 8.190 nan 0.000 0.471 83 E N 4.729 124.928 120.200 -0.002 0.000 2.011 83 E HA 0.027 4.377 4.350 -0.001 0.000 0.191 83 E C 0.314 176.874 176.600 -0.066 0.000 0.979 83 E CA 0.830 57.213 56.400 -0.028 0.000 0.822 83 E CB 0.383 30.072 29.700 -0.019 0.000 0.782 83 E HN 0.646 nan 8.360 nan 0.000 0.459 84 K N 0.002 120.360 120.400 -0.070 0.000 2.443 84 K HA 0.514 4.833 4.320 -0.001 0.000 0.251 84 K C -1.097 175.427 176.600 -0.126 0.000 0.972 84 K CA -0.593 55.636 56.287 -0.096 0.000 0.833 84 K CB 2.277 34.735 32.500 -0.070 0.000 1.317 84 K HN 0.047 nan 8.250 nan 0.000 0.441 85 L N 1.157 122.275 121.223 -0.175 0.000 2.365 85 L HA 0.461 4.801 4.340 -0.001 0.000 0.273 85 L C -0.694 176.081 176.870 -0.158 0.000 1.000 85 L CA -1.057 53.650 54.840 -0.222 0.000 0.819 85 L CB 1.912 43.692 42.059 -0.465 0.000 1.284 85 L HN 0.675 nan 8.230 nan 0.000 0.418 86 c N 4.949 123.444 118.600 -0.174 0.000 2.347 86 c HA 0.741 5.311 4.570 -0.001 0.000 0.353 86 c C 0.181 174.109 174.090 -0.271 0.000 1.273 86 c CA -0.408 55.798 56.329 -0.206 0.000 1.861 86 c CB -0.045 42.311 42.510 -0.257 0.000 2.420 86 c HN 0.615 nan 8.230 nan 0.000 0.542 87 V N 4.696 124.481 119.914 -0.215 0.000 2.962 87 V HA 0.688 4.808 4.120 -0.001 0.000 0.313 87 V C -0.791 175.157 176.094 -0.244 0.000 1.099 87 V CA -0.927 61.279 62.300 -0.156 0.000 0.971 87 V CB 1.644 33.535 31.823 0.113 0.000 1.028 87 V HN 0.924 nan 8.190 nan 0.000 0.430 88 W N 3.319 124.616 121.300 -0.007 0.000 2.311 88 W HA 0.330 4.991 4.660 0.001 0.000 0.310 88 W C 0.514 176.956 176.519 -0.128 0.000 1.274 88 W CA -0.014 57.309 57.345 -0.035 0.000 1.215 88 W CB 1.297 30.758 29.460 0.002 0.000 1.227 88 W HN 1.020 nan 8.180 nan 0.000 0.523 89 N N 1.076 119.756 118.700 -0.034 0.000 2.230 89 N HA -0.138 4.602 4.740 -0.001 0.000 0.202 89 N C 0.329 175.841 175.510 0.003 0.000 1.119 89 N CA 0.033 52.877 53.050 -0.343 0.000 0.851 89 N CB -0.464 37.782 38.487 -0.401 0.000 0.990 89 N HN 0.265 nan 8.380 nan 0.000 0.497 90 N N 0.287 119.056 118.700 0.115 0.000 2.295 90 N HA 0.052 4.792 4.740 -0.001 0.000 0.221 90 N C -0.574 175.004 175.510 0.113 0.000 1.129 90 N CA 0.004 53.123 53.050 0.116 0.000 0.836 90 N CB 0.302 38.855 38.487 0.109 0.000 1.040 90 N HN -0.014 nan 8.380 nan 0.000 0.494 91 K N 0.137 120.635 120.400 0.164 0.000 2.435 91 K HA 0.438 4.757 4.320 -0.001 0.000 0.251 91 K C -0.704 176.027 176.600 0.219 0.000 0.954 91 K CA -0.383 55.998 56.287 0.156 0.000 0.820 91 K CB 2.010 34.599 32.500 0.149 0.000 1.292 91 K HN 0.252 nan 8.250 nan 0.000 0.436 92 T N -0.900 113.737 114.554 0.138 0.000 2.879 92 T HA 0.537 4.887 4.350 -0.001 0.000 0.290 92 T C -2.462 172.270 174.700 0.053 0.000 0.993 92 T CA -1.816 60.343 62.100 0.099 0.000 0.975 92 T CB 1.311 70.212 68.868 0.055 0.000 0.981 92 T HN 0.158 nan 8.240 nan 0.000 0.439 93 P HA 0.126 nan 4.420 nan 0.000 0.270 93 P C 0.036 177.435 177.300 0.165 0.000 1.221 93 P CA -0.262 62.840 63.100 0.003 0.000 0.788 93 P CB 0.122 31.800 31.700 -0.036 0.000 0.904 94 H N -0.437 118.683 119.070 0.082 0.000 2.972 94 H HA 0.242 4.797 4.556 -0.002 0.000 0.343 94 H C 0.253 175.755 175.328 0.291 0.000 1.054 94 H CA -0.589 55.588 56.048 0.215 0.000 1.412 94 H CB 0.429 30.360 29.762 0.281 0.000 1.385 94 H HN 0.442 nan 8.280 nan 0.000 0.600 95 A N 4.645 127.720 122.820 0.426 0.000 2.276 95 A HA 0.319 4.639 4.320 -0.001 0.000 0.316 95 A C 0.124 177.943 177.584 0.392 0.000 1.229 95 A CA -0.687 51.588 52.037 0.397 0.000 0.851 95 A CB 0.208 19.449 19.000 0.402 0.000 1.165 95 A HN 0.660 nan 8.150 nan 0.000 0.513 96 I N 2.444 123.180 120.570 0.276 0.000 2.598 96 I HA 0.124 4.294 4.170 -0.001 0.000 0.284 96 I C 1.331 177.528 176.117 0.134 0.000 1.140 96 I CA 0.262 61.634 61.300 0.119 0.000 1.420 96 I CB 1.354 39.401 38.000 0.079 0.000 1.387 96 I HN 0.794 nan 8.210 nan 0.000 0.553 97 A N 5.409 128.108 122.820 -0.200 0.000 2.035 97 A HA 0.711 5.030 4.320 -0.001 0.000 0.208 97 A C 0.799 178.244 177.584 -0.232 0.000 1.206 97 A CA 0.732 52.516 52.037 -0.421 0.000 0.773 97 A CB 0.292 18.509 19.000 -1.305 0.000 0.878 97 A HN 0.763 nan 8.150 nan 0.000 0.469 98 A N -1.078 121.621 122.820 -0.202 0.000 2.612 98 A HA 0.685 5.004 4.320 -0.001 0.000 0.293 98 A C -1.381 176.142 177.584 -0.102 0.000 1.075 98 A CA -0.248 51.714 52.037 -0.125 0.000 0.680 98 A CB 0.666 19.586 19.000 -0.133 0.000 1.279 98 A HN 0.672 nan 8.150 nan 0.000 0.411 99 I N 0.924 121.459 120.570 -0.060 0.000 2.686 99 I HA 0.678 4.848 4.170 -0.001 0.000 0.295 99 I C -0.363 175.736 176.117 -0.031 0.000 1.114 99 I CA -0.332 60.941 61.300 -0.045 0.000 1.038 99 I CB 2.282 40.277 38.000 -0.009 0.000 1.238 99 I HN 0.898 nan 8.210 nan 0.000 0.420 100 S N 7.183 122.864 115.700 -0.031 0.000 2.513 100 S HA 0.728 5.198 4.470 -0.001 0.000 0.299 100 S C -0.828 173.769 174.600 -0.004 0.000 1.087 100 S CA -0.881 57.309 58.200 -0.018 0.000 1.012 100 S CB 1.900 65.085 63.200 -0.025 0.000 1.044 100 S HN 0.616 nan 8.310 nan 0.000 0.485 101 M N 2.389 121.992 119.600 0.004 0.000 2.321 101 M HA 0.771 5.251 4.480 -0.001 0.000 0.315 101 M C -0.515 175.790 176.300 0.008 0.000 1.052 101 M CA -0.431 54.878 55.300 0.015 0.000 0.936 101 M CB 2.116 34.729 32.600 0.021 0.000 1.639 101 M HN 1.062 nan 8.290 nan 0.000 0.433 102 A N 2.641 125.467 122.820 0.010 0.000 2.597 102 A HA 0.719 5.038 4.320 -0.001 0.000 0.292 102 A C -1.537 176.053 177.584 0.010 0.000 1.057 102 A CA -0.887 51.154 52.037 0.006 0.000 0.674 102 A CB 1.461 20.461 19.000 0.000 0.000 1.278 102 A HN 0.707 nan 8.150 nan 0.000 0.416 103 N N 0.000 118.705 118.700 0.008 0.000 1.763 103 N HA 0.000 4.740 4.740 -0.001 0.000 0.220 103 N CA 0.000 53.056 53.050 0.009 0.000 0.885 103 N CB 0.000 38.491 38.487 0.007 0.000 1.341 103 N HN 0.000 nan 8.380 nan 0.000 0.667