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_H DATA FIRST_RESID 1 DATA SEQUENCE TPQNITDLcA EYHNTQIHTL NDKIFSYTES LAGKREMAII TFKNGATFQV DATA SEQUENCE EVPGSQHIDS QKKAIERMKD TLRIAYLTEA KVEKLcVWNN KTPHAIAAIS DATA SEQUENCE MAN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.703 174.700 0.006 0.000 1.109 1 T CA 0.000 62.103 62.100 0.005 0.000 1.349 1 T CB 0.000 68.873 68.868 0.009 0.000 0.612 2 P HA 0.214 nan 4.420 nan 0.000 0.266 2 P C -0.041 177.264 177.300 0.008 0.000 1.195 2 P CA -0.085 63.020 63.100 0.010 0.000 0.768 2 P CB 0.796 32.508 31.700 0.020 0.000 0.838 3 Q N 1.047 120.849 119.800 0.004 0.000 2.282 3 Q HA 0.092 4.432 4.340 -0.000 0.000 0.206 3 Q C 0.006 176.006 176.000 -0.000 0.000 0.878 3 Q CA 0.091 55.895 55.803 0.002 0.000 0.944 3 Q CB 0.113 28.851 28.738 0.000 0.000 1.100 3 Q HN 0.680 nan 8.270 nan 0.000 0.509 4 N N -1.738 116.962 118.700 -0.001 0.000 3.116 4 N HA 0.111 4.851 4.740 -0.000 0.000 0.244 4 N C -0.152 175.353 175.510 -0.008 0.000 1.485 4 N CA -0.685 52.362 53.050 -0.005 0.000 0.884 4 N CB 0.172 38.655 38.487 -0.007 0.000 1.415 4 N HN -0.066 nan 8.380 nan 0.000 0.524 5 I N -0.509 120.051 120.570 -0.017 0.000 2.394 5 I HA -0.158 4.012 4.170 -0.000 0.000 0.251 5 I C 1.106 177.208 176.117 -0.026 0.000 1.136 5 I CA 1.480 62.764 61.300 -0.028 0.000 1.425 5 I CB -0.103 37.873 38.000 -0.041 0.000 1.079 5 I HN 0.728 nan 8.210 nan 0.000 0.425 6 T N 0.670 115.213 114.554 -0.019 0.000 2.737 6 T HA -0.162 4.188 4.350 -0.000 0.000 0.265 6 T C 1.454 176.152 174.700 -0.002 0.000 1.038 6 T CA 1.759 63.851 62.100 -0.013 0.000 1.144 6 T CB -0.285 68.576 68.868 -0.012 0.000 0.866 6 T HN 0.393 nan 8.240 nan 0.000 0.434 7 D N 0.906 121.307 120.400 0.001 0.000 2.144 7 D HA -0.001 4.639 4.640 -0.000 0.000 0.200 7 D C 2.071 178.384 176.300 0.022 0.000 0.978 7 D CA 0.443 54.447 54.000 0.007 0.000 0.833 7 D CB -0.480 40.322 40.800 0.003 0.000 0.961 7 D HN 0.246 nan 8.370 nan 0.000 0.470 8 L N 0.208 121.448 121.223 0.028 0.000 2.012 8 L HA -0.202 4.138 4.340 -0.000 0.000 0.210 8 L C 2.512 179.453 176.870 0.118 0.000 1.073 8 L CA 1.410 56.291 54.840 0.069 0.000 0.748 8 L CB -0.276 41.809 42.059 0.042 0.000 0.891 8 L HN 0.105 nan 8.230 nan 0.000 0.431 9 c N -0.031 118.592 118.600 0.038 0.000 2.413 9 c HA -0.140 4.430 4.570 -0.000 0.000 0.276 9 c C 2.938 177.081 174.090 0.088 0.000 1.248 9 c CA 0.866 57.202 56.329 0.012 0.000 1.742 9 c CB -1.142 41.337 42.510 -0.051 0.000 2.017 9 c HN 0.679 nan 8.230 nan 0.000 0.481 10 A N -0.484 122.369 122.820 0.055 0.000 2.248 10 A HA -0.072 4.248 4.320 -0.000 0.000 0.210 10 A C 1.861 179.451 177.584 0.010 0.000 1.174 10 A CA 1.051 53.110 52.037 0.038 0.000 0.750 10 A CB -0.576 18.434 19.000 0.017 0.000 0.780 10 A HN 0.807 nan 8.150 nan 0.000 0.478 11 E N -1.586 118.622 120.200 0.013 0.000 2.482 11 E HA 0.007 4.357 4.350 -0.000 0.000 0.196 11 E C -0.801 175.543 176.600 -0.427 0.000 1.047 11 E CA 0.201 56.480 56.400 -0.201 0.000 0.869 11 E CB 0.050 29.585 29.700 -0.275 0.000 0.836 11 E HN 0.766 nan 8.360 nan 0.000 0.520 12 Y N -0.584 119.661 120.300 -0.093 0.000 2.509 12 Y HA 0.302 4.852 4.550 -0.000 0.000 0.341 12 Y C 0.101 175.986 175.900 -0.025 0.000 1.038 12 Y CA -0.930 57.126 58.100 -0.073 0.000 1.089 12 Y CB 1.098 39.547 38.460 -0.018 0.000 1.241 12 Y HN -0.098 nan 8.280 nan 0.000 0.468 13 H N 0.666 119.876 119.070 0.233 0.000 2.505 13 H HA 0.216 4.772 4.556 -0.000 0.000 0.351 13 H C -0.134 175.333 175.328 0.233 0.000 1.151 13 H CA -0.165 55.987 56.048 0.175 0.000 1.339 13 H CB 0.447 30.291 29.762 0.137 0.000 1.483 13 H HN 0.745 nan 8.280 nan 0.000 0.558 14 N N -0.515 118.366 118.700 0.301 0.000 2.782 14 N HA -0.190 4.550 4.740 -0.000 0.000 0.251 14 N C -0.880 174.744 175.510 0.189 0.000 1.101 14 N CA 0.852 54.049 53.050 0.244 0.000 0.764 14 N CB -0.850 37.825 38.487 0.313 0.000 1.122 14 N HN 0.681 nan 8.380 nan 0.000 0.561 15 T N -2.030 112.572 114.554 0.081 0.000 2.932 15 T HA 0.653 5.003 4.350 -0.000 0.000 0.289 15 T C -0.474 174.228 174.700 0.003 0.000 1.039 15 T CA -0.836 61.216 62.100 -0.081 0.000 1.024 15 T CB 2.681 71.392 68.868 -0.261 0.000 1.090 15 T HN 0.275 nan 8.240 nan 0.000 0.496 16 Q N 0.884 120.696 119.800 0.020 0.000 2.482 16 Q HA 0.541 4.881 4.340 -0.000 0.000 0.286 16 Q C -1.638 174.433 176.000 0.119 0.000 1.007 16 Q CA -1.222 54.629 55.803 0.079 0.000 0.801 16 Q CB 1.562 30.378 28.738 0.130 0.000 1.455 16 Q HN 0.538 nan 8.270 nan 0.000 0.398 17 I N 2.495 123.112 120.570 0.079 0.000 2.342 17 I HA 0.274 4.444 4.170 -0.000 0.000 0.291 17 I C 0.038 176.220 176.117 0.108 0.000 1.010 17 I CA -0.139 61.203 61.300 0.069 0.000 1.308 17 I CB 0.583 38.585 38.000 0.004 0.000 1.400 17 I HN 0.634 nan 8.210 nan 0.000 0.488 18 H N 4.461 123.505 119.070 -0.044 0.000 2.458 18 H HA 0.366 4.922 4.556 0.000 0.000 0.330 18 H C -0.456 174.799 175.328 -0.122 0.000 1.111 18 H CA -0.468 55.552 56.048 -0.047 0.000 1.245 18 H CB 1.824 31.579 29.762 -0.011 0.000 1.456 18 H HN 0.409 nan 8.280 nan 0.000 0.488 19 T N 5.060 119.592 114.554 -0.036 0.000 2.791 19 T HA 0.150 4.500 4.350 -0.000 0.000 0.288 19 T C 0.952 175.579 174.700 -0.120 0.000 0.999 19 T CA -0.601 61.452 62.100 -0.078 0.000 0.952 19 T CB 0.984 69.816 68.868 -0.061 0.000 0.938 19 T HN 0.293 nan 8.240 nan 0.000 0.444 20 L N 1.965 123.074 121.223 -0.190 0.000 2.349 20 L HA 0.286 4.626 4.340 -0.000 0.000 0.200 20 L C 0.882 177.686 176.870 -0.111 0.000 1.064 20 L CA 0.568 55.251 54.840 -0.262 0.000 0.821 20 L CB -0.870 40.802 42.059 -0.646 0.000 1.027 20 L HN 0.671 nan 8.230 nan 0.000 0.476 21 N N 2.248 120.909 118.700 -0.065 0.000 2.705 21 N HA -0.213 4.527 4.740 -0.000 0.000 0.255 21 N C -0.410 175.124 175.510 0.039 0.000 1.008 21 N CA 1.070 54.116 53.050 -0.007 0.000 0.742 21 N CB -0.833 37.648 38.487 -0.009 0.000 0.906 21 N HN 0.468 nan 8.380 nan 0.000 0.541 22 D N -0.623 119.834 120.400 0.095 0.000 2.648 22 D HA 0.220 4.860 4.640 -0.000 0.000 0.244 22 D C -0.815 175.660 176.300 0.292 0.000 1.244 22 D CA -0.678 53.432 54.000 0.184 0.000 0.772 22 D CB 1.053 41.989 40.800 0.227 0.000 1.379 22 D HN 0.204 nan 8.370 nan 0.000 0.428 23 K N 1.196 121.740 120.400 0.240 0.000 2.168 23 K HA 0.461 4.781 4.320 -0.000 0.000 0.258 23 K C 0.131 176.866 176.600 0.226 0.000 1.010 23 K CA -0.563 55.843 56.287 0.199 0.000 0.929 23 K CB 0.837 33.395 32.500 0.097 0.000 0.998 23 K HN 0.373 nan 8.250 nan 0.000 0.479 24 I N 2.789 123.405 120.570 0.077 0.000 2.556 24 I HA -0.066 4.104 4.170 -0.000 0.000 0.284 24 I C 0.952 177.124 176.117 0.090 0.000 1.114 24 I CA -0.183 61.004 61.300 -0.189 0.000 1.418 24 I CB 0.242 38.209 38.000 -0.055 0.000 1.394 24 I HN 0.698 nan 8.210 nan 0.000 0.552 25 F N 5.533 125.401 119.950 -0.137 0.000 2.187 25 F HA -0.052 4.475 4.527 -0.000 0.000 0.295 25 F C 1.266 177.099 175.800 0.054 0.000 1.091 25 F CA 0.714 58.730 58.000 0.027 0.000 1.308 25 F CB 0.273 39.278 39.000 0.009 0.000 1.030 25 F HN 0.530 nan 8.300 nan 0.000 0.487 26 S N -1.550 114.081 115.700 -0.115 0.000 2.541 26 S HA 0.413 4.883 4.470 -0.000 0.000 0.271 26 S C -1.632 172.733 174.600 -0.391 0.000 1.133 26 S CA -0.635 57.340 58.200 -0.374 0.000 0.876 26 S CB 1.604 64.685 63.200 -0.198 0.000 1.105 26 S HN 0.206 nan 8.310 nan 0.000 0.470 27 Y N 1.226 121.063 120.300 -0.772 0.000 2.338 27 Y HA 0.650 5.200 4.550 -0.000 0.000 0.333 27 Y C -0.911 174.792 175.900 -0.329 0.000 0.968 27 Y CA -0.131 57.657 58.100 -0.520 0.000 1.123 27 Y CB 2.113 40.205 38.460 -0.612 0.000 1.165 27 Y HN 0.874 nan 8.280 nan 0.000 0.452 28 T N 6.761 120.835 114.554 -0.800 0.000 2.848 28 T HA 0.420 4.770 4.350 -0.000 0.000 0.285 28 T C -1.348 172.929 174.700 -0.705 0.000 0.995 28 T CA -0.830 60.927 62.100 -0.571 0.000 0.970 28 T CB 1.174 69.856 68.868 -0.309 0.000 0.976 28 T HN 0.718 nan 8.240 nan 0.000 0.441 29 E N 0.895 120.828 120.200 -0.446 0.000 2.340 29 E HA 0.698 5.048 4.350 -0.000 0.000 0.273 29 E C -1.217 175.312 176.600 -0.119 0.000 0.891 29 E CA -0.942 55.299 56.400 -0.265 0.000 0.757 29 E CB 2.003 31.612 29.700 -0.151 0.000 1.231 29 E HN 0.407 nan 8.360 nan 0.000 0.439 30 S N 2.028 117.681 115.700 -0.079 0.000 2.513 30 S HA 0.377 4.847 4.470 -0.000 0.000 0.299 30 S C 0.099 174.686 174.600 -0.022 0.000 1.087 30 S CA -0.831 57.342 58.200 -0.046 0.000 1.012 30 S CB 0.957 64.129 63.200 -0.046 0.000 1.044 30 S HN 0.635 nan 8.310 nan 0.000 0.485 31 L N 2.878 124.092 121.223 -0.014 0.000 2.693 31 L HA 0.696 5.036 4.340 -0.000 0.000 0.235 31 L C 0.805 177.672 176.870 -0.006 0.000 1.127 31 L CA -0.159 54.678 54.840 -0.005 0.000 0.914 31 L CB -0.623 41.436 42.059 -0.000 0.000 1.193 31 L HN 0.586 nan 8.230 nan 0.000 0.502 32 A N 1.103 123.916 122.820 -0.010 0.000 2.520 32 A HA 0.506 4.826 4.320 -0.000 0.000 0.245 32 A C 1.030 178.611 177.584 -0.006 0.000 1.072 32 A CA 0.266 52.298 52.037 -0.009 0.000 0.761 32 A CB -0.486 18.507 19.000 -0.013 0.000 1.004 32 A HN 0.466 nan 8.150 nan 0.000 0.499 33 G N 0.914 109.712 108.800 -0.004 0.000 2.254 33 G HA2 0.403 4.363 3.960 -0.000 0.000 0.253 33 G HA3 0.403 4.363 3.960 -0.000 0.000 0.253 33 G C 0.794 175.692 174.900 -0.003 0.000 1.246 33 G CA 0.427 45.526 45.100 -0.002 0.000 0.946 33 G HN 1.569 nan 8.290 nan 0.000 0.474 34 K N 0.821 121.220 120.400 -0.000 0.000 3.583 34 K HA -0.136 4.184 4.320 -0.000 0.000 0.287 34 K C 1.253 177.852 176.600 -0.000 0.000 1.269 34 K CA 1.439 57.726 56.287 0.000 0.000 0.998 34 K CB -1.214 31.285 32.500 -0.002 0.000 1.284 34 K HN 0.706 nan 8.250 nan 0.000 0.472 35 R N 0.688 121.186 120.500 -0.003 0.000 2.727 35 R HA 0.215 4.555 4.340 -0.000 0.000 0.410 35 R C -0.743 175.553 176.300 -0.008 0.000 1.101 35 R CA -0.218 55.878 56.100 -0.006 0.000 1.045 35 R CB 0.593 30.885 30.300 -0.012 0.000 1.380 35 R HN 0.442 nan 8.270 nan 0.000 0.587 36 E N 2.363 122.562 120.200 -0.001 0.000 1.775 36 E HA 0.097 4.447 4.350 -0.000 0.000 0.266 36 E C 0.682 177.283 176.600 0.002 0.000 1.191 36 E CA 0.185 56.584 56.400 -0.001 0.000 1.048 36 E CB 0.089 29.792 29.700 0.004 0.000 1.081 36 E HN 0.297 nan 8.360 nan 0.000 0.434 37 M N -0.897 118.698 119.600 -0.009 0.000 2.779 37 M HA 0.874 5.354 4.480 -0.000 0.000 0.277 37 M C -1.449 174.826 176.300 -0.041 0.000 1.284 37 M CA -1.286 54.009 55.300 -0.008 0.000 0.801 37 M CB 1.818 34.415 32.600 -0.004 0.000 1.712 37 M HN 0.105 nan 8.290 nan 0.000 0.453 38 A N 1.093 123.888 122.820 -0.042 0.000 2.475 38 A HA 0.906 5.226 4.320 -0.000 0.000 0.301 38 A C -1.425 176.100 177.584 -0.099 0.000 1.059 38 A CA -0.790 51.166 52.037 -0.134 0.000 0.710 38 A CB 1.619 20.589 19.000 -0.049 0.000 1.288 38 A HN 0.827 nan 8.150 nan 0.000 0.408 39 I N 2.479 122.935 120.570 -0.191 0.000 2.533 39 I HA 0.476 4.646 4.170 -0.000 0.000 0.290 39 I C -0.560 175.487 176.117 -0.116 0.000 1.056 39 I CA -0.509 60.735 61.300 -0.094 0.000 1.057 39 I CB 1.870 39.814 38.000 -0.094 0.000 1.240 39 I HN 0.742 nan 8.210 nan 0.000 0.423 40 I N 2.375 122.961 120.570 0.027 0.000 2.797 40 I HA 0.862 5.032 4.170 -0.000 0.000 0.307 40 I C -0.291 175.870 176.117 0.073 0.000 1.033 40 I CA -0.396 60.916 61.300 0.021 0.000 1.071 40 I CB 2.397 40.437 38.000 0.067 0.000 1.255 40 I HN 0.598 nan 8.210 nan 0.000 0.445 41 T N 0.087 114.633 114.554 -0.013 0.000 2.896 41 T HA 0.699 5.049 4.350 -0.000 0.000 0.297 41 T C -0.962 173.693 174.700 -0.075 0.000 1.108 41 T CA -0.535 61.618 62.100 0.089 0.000 1.004 41 T CB 1.718 70.672 68.868 0.143 0.000 1.159 41 T HN 0.470 nan 8.240 nan 0.000 0.499 42 F N 0.697 120.787 119.950 0.233 0.000 2.575 42 F HA 0.539 5.066 4.527 -0.000 0.000 0.330 42 F C 1.762 177.578 175.800 0.027 0.000 1.056 42 F CA -1.376 56.752 58.000 0.213 0.000 0.964 42 F CB 2.037 41.159 39.000 0.204 0.000 1.258 42 F HN 0.819 nan 8.300 nan 0.000 0.484 43 K N -0.196 120.289 120.400 0.143 0.000 2.442 43 K HA -0.132 4.188 4.320 -0.000 0.000 0.198 43 K C 0.541 177.061 176.600 -0.133 0.000 1.042 43 K CA 1.572 57.719 56.287 -0.234 0.000 0.958 43 K CB -0.458 31.965 32.500 -0.128 0.000 0.766 43 K HN 0.643 nan 8.250 nan 0.000 0.474 44 N N 0.514 119.225 118.700 0.020 0.000 2.521 44 N HA 0.021 4.761 4.740 -0.000 0.000 0.188 44 N C 1.132 176.634 175.510 -0.014 0.000 1.146 44 N CA 0.843 53.895 53.050 0.003 0.000 0.893 44 N CB 0.315 38.824 38.487 0.035 0.000 0.975 44 N HN 0.462 nan 8.380 nan 0.000 0.451 45 G N -1.418 107.367 108.800 -0.025 0.000 2.195 45 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.246 45 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.246 45 G C 0.261 175.158 174.900 -0.005 0.000 0.984 45 G CA 0.087 45.166 45.100 -0.035 0.000 0.633 45 G HN 0.824 nan 8.290 nan 0.000 0.525 46 A N 0.449 123.307 122.820 0.063 0.000 2.520 46 A HA 0.601 4.921 4.320 -0.000 0.000 0.245 46 A C 0.588 178.145 177.584 -0.046 0.000 1.072 46 A CA 1.549 53.572 52.037 -0.023 0.000 0.761 46 A CB 0.285 19.360 19.000 0.126 0.000 1.004 46 A HN 0.818 nan 8.150 nan 0.000 0.499 47 T N 2.372 116.656 114.554 -0.449 0.000 2.841 47 T HA 0.693 5.043 4.350 -0.000 0.000 0.283 47 T C -0.935 173.338 174.700 -0.713 0.000 1.000 47 T CA 0.069 61.974 62.100 -0.324 0.000 0.977 47 T CB 0.565 69.321 68.868 -0.187 0.000 0.979 47 T HN 0.408 nan 8.240 nan 0.000 0.446 48 F N 1.230 121.225 119.950 0.074 0.000 2.626 48 F HA 0.569 5.096 4.527 -0.000 0.000 0.311 48 F C -0.113 175.724 175.800 0.062 0.000 1.088 48 F CA -1.166 56.877 58.000 0.072 0.000 0.949 48 F CB 2.095 41.156 39.000 0.102 0.000 1.322 48 F HN 0.482 nan 8.300 nan 0.000 0.461 49 Q N 0.220 120.173 119.800 0.256 0.000 2.413 49 Q HA 0.826 5.166 4.340 -0.000 0.000 0.276 49 Q C -2.048 174.056 176.000 0.172 0.000 1.099 49 Q CA -1.125 54.772 55.803 0.157 0.000 0.814 49 Q CB 2.603 31.405 28.738 0.107 0.000 1.379 49 Q HN 0.440 nan 8.270 nan 0.000 0.436 50 V N 2.205 122.193 119.914 0.123 0.000 2.370 50 V HA 0.199 4.318 4.120 -0.000 0.000 0.279 50 V C -0.045 176.106 176.094 0.094 0.000 1.029 50 V CA -0.560 61.812 62.300 0.119 0.000 0.870 50 V CB 1.030 32.909 31.823 0.093 0.000 0.984 50 V HN 0.787 nan 8.190 nan 0.000 0.451 51 E N 2.600 122.871 120.200 0.118 0.000 2.418 51 E HA 0.173 4.523 4.350 -0.000 0.000 0.261 51 E C -0.382 176.272 176.600 0.090 0.000 1.070 51 E CA -0.448 56.019 56.400 0.112 0.000 0.931 51 E CB 1.003 30.803 29.700 0.167 0.000 0.954 51 E HN 0.476 nan 8.360 nan 0.000 0.439 52 V N 4.255 124.215 119.914 0.076 0.000 2.617 52 V HA -0.026 4.094 4.120 -0.000 0.000 0.304 52 V C -1.993 174.178 176.094 0.129 0.000 1.040 52 V CA -0.902 61.437 62.300 0.065 0.000 1.149 52 V CB -0.185 31.663 31.823 0.042 0.000 0.914 52 V HN 0.594 nan 8.190 nan 0.000 0.487 53 P HA 0.373 nan 4.420 nan 0.000 0.267 53 P C 0.302 177.721 177.300 0.199 0.000 1.205 53 P CA 0.571 63.760 63.100 0.147 0.000 0.765 53 P CB 0.773 32.483 31.700 0.016 0.000 0.828 54 G N 0.491 109.479 108.800 0.312 0.000 2.731 54 G HA2 0.254 4.214 3.960 -0.000 0.000 0.309 54 G HA3 0.254 4.214 3.960 -0.000 0.000 0.309 54 G C 0.634 175.529 174.900 -0.008 0.000 1.273 54 G CA -0.382 44.758 45.100 0.068 0.000 0.798 54 G HN 0.204 nan 8.290 nan 0.000 0.509 55 S N 0.427 116.085 115.700 -0.070 0.000 2.419 55 S HA -0.144 4.326 4.470 -0.000 0.000 0.233 55 S C 2.248 176.768 174.600 -0.133 0.000 1.016 55 S CA 1.803 59.958 58.200 -0.075 0.000 0.974 55 S CB -0.140 63.019 63.200 -0.069 0.000 0.786 55 S HN 0.680 nan 8.310 nan 0.000 0.492 56 Q N 1.249 120.879 119.800 -0.283 0.000 2.488 56 Q HA -0.025 4.315 4.340 -0.000 0.000 0.211 56 Q C -0.492 175.284 176.000 -0.373 0.000 0.967 56 Q CA 0.873 56.451 55.803 -0.376 0.000 0.926 56 Q CB -0.383 28.039 28.738 -0.526 0.000 0.992 56 Q HN 0.640 nan 8.270 nan 0.000 0.506 57 H N 0.894 119.916 119.070 -0.079 0.000 2.469 57 H HA 0.505 5.061 4.556 -0.000 0.000 0.342 57 H C 0.061 175.377 175.328 -0.020 0.000 1.115 57 H CA -0.983 55.032 56.048 -0.054 0.000 1.204 57 H CB 1.626 31.359 29.762 -0.049 0.000 1.492 57 H HN 0.233 nan 8.280 nan 0.000 0.499 58 I N -1.059 119.592 120.570 0.134 0.000 2.934 58 I HA 0.230 4.400 4.170 -0.000 0.000 0.315 58 I C 0.726 176.886 176.117 0.072 0.000 0.997 58 I CA -0.634 60.716 61.300 0.083 0.000 1.184 58 I CB 1.259 39.303 38.000 0.073 0.000 1.400 58 I HN 0.580 nan 8.210 nan 0.000 0.549 59 D N 1.491 121.921 120.400 0.050 0.000 2.123 59 D HA -0.168 4.472 4.640 -0.000 0.000 0.196 59 D C 2.188 178.506 176.300 0.031 0.000 0.992 59 D CA 2.150 56.172 54.000 0.036 0.000 0.833 59 D CB 0.210 41.027 40.800 0.028 0.000 0.954 59 D HN 0.800 nan 8.370 nan 0.000 0.455 60 S N 0.272 115.995 115.700 0.038 0.000 2.465 60 S HA -0.173 4.297 4.470 -0.000 0.000 0.241 60 S C 1.718 176.337 174.600 0.031 0.000 1.000 60 S CA 0.726 58.947 58.200 0.035 0.000 0.964 60 S CB -0.280 62.947 63.200 0.045 0.000 0.763 60 S HN 0.342 nan 8.310 nan 0.000 0.512 61 Q N 0.444 120.263 119.800 0.032 0.000 2.389 61 Q HA 0.111 4.451 4.340 -0.000 0.000 0.204 61 Q C 1.727 177.696 176.000 -0.052 0.000 0.944 61 Q CA 0.349 56.154 55.803 0.004 0.000 0.908 61 Q CB 0.027 28.775 28.738 0.017 0.000 1.002 61 Q HN 0.404 nan 8.270 nan 0.000 0.493 62 K N 1.063 121.441 120.400 -0.037 0.000 2.009 62 K HA -0.162 4.158 4.320 -0.000 0.000 0.210 62 K C 2.325 178.902 176.600 -0.038 0.000 1.049 62 K CA 1.886 58.142 56.287 -0.051 0.000 0.929 62 K CB -0.640 31.848 32.500 -0.019 0.000 0.714 62 K HN 0.171 nan 8.250 nan 0.000 0.440 63 K N 1.185 121.574 120.400 -0.017 0.000 2.148 63 K HA 0.071 4.391 4.320 -0.000 0.000 0.204 63 K C 2.253 178.847 176.600 -0.010 0.000 1.050 63 K CA 1.521 57.802 56.287 -0.009 0.000 0.942 63 K CB -0.849 31.650 32.500 -0.001 0.000 0.724 63 K HN 0.303 nan 8.250 nan 0.000 0.446 64 A N 0.526 123.339 122.820 -0.011 0.000 1.968 64 A HA 0.132 4.452 4.320 -0.000 0.000 0.217 64 A C 2.384 179.961 177.584 -0.012 0.000 1.169 64 A CA 1.226 53.261 52.037 -0.004 0.000 0.638 64 A CB -0.228 18.777 19.000 0.008 0.000 0.812 64 A HN 0.469 nan 8.150 nan 0.000 0.446 65 I N -0.192 120.352 120.570 -0.042 0.000 2.179 65 I HA -0.208 3.962 4.170 -0.000 0.000 0.242 65 I C 2.398 178.505 176.117 -0.018 0.000 1.088 65 I CA 1.185 62.453 61.300 -0.054 0.000 1.357 65 I CB -0.189 37.725 38.000 -0.143 0.000 1.051 65 I HN 0.268 nan 8.210 nan 0.000 0.409 66 E N 0.455 120.644 120.200 -0.017 0.000 2.077 66 E HA -0.260 4.090 4.350 -0.000 0.000 0.193 66 E C 2.162 178.768 176.600 0.011 0.000 0.989 66 E CA 1.073 57.474 56.400 0.001 0.000 0.800 66 E CB -0.470 29.229 29.700 -0.002 0.000 0.746 66 E HN 0.433 nan 8.360 nan 0.000 0.452 67 R N 0.222 120.725 120.500 0.006 0.000 2.096 67 R HA -0.138 4.202 4.340 -0.000 0.000 0.235 67 R C 2.302 178.610 176.300 0.015 0.000 1.127 67 R CA 1.581 57.685 56.100 0.008 0.000 0.968 67 R CB -0.176 30.127 30.300 0.005 0.000 0.861 67 R HN 0.064 nan 8.270 nan 0.000 0.440 68 M N 1.118 120.730 119.600 0.021 0.000 2.117 68 M HA -0.114 4.366 4.480 -0.000 0.000 0.262 68 M C 1.624 177.957 176.300 0.056 0.000 1.065 68 M CA 1.800 57.121 55.300 0.034 0.000 1.114 68 M CB -0.007 32.617 32.600 0.040 0.000 1.361 68 M HN 0.007 nan 8.290 nan 0.000 0.408 69 K N -0.137 120.304 120.400 0.068 0.000 2.057 69 K HA -0.162 4.158 4.320 -0.000 0.000 0.207 69 K C 1.585 178.228 176.600 0.071 0.000 1.049 69 K CA 1.560 57.918 56.287 0.117 0.000 0.931 69 K CB -0.371 32.199 32.500 0.116 0.000 0.714 69 K HN 0.376 nan 8.250 nan 0.000 0.440 70 D N 0.115 120.531 120.400 0.027 0.000 2.104 70 D HA -0.133 4.507 4.640 -0.000 0.000 0.194 70 D C 1.868 178.145 176.300 -0.039 0.000 0.994 70 D CA 1.406 55.398 54.000 -0.013 0.000 0.830 70 D CB -0.509 40.287 40.800 -0.008 0.000 0.959 70 D HN 0.130 nan 8.370 nan 0.000 0.452 71 T N 1.042 115.589 114.554 -0.013 0.000 2.777 71 T HA -0.036 4.314 4.350 -0.000 0.000 0.266 71 T C 2.183 176.870 174.700 -0.022 0.000 1.040 71 T CA 0.529 62.621 62.100 -0.015 0.000 1.141 71 T CB -0.233 68.637 68.868 0.004 0.000 0.868 71 T HN 0.121 nan 8.240 nan 0.000 0.444 72 L N 0.429 121.654 121.223 0.004 0.000 2.093 72 L HA -0.037 4.303 4.340 -0.000 0.000 0.208 72 L C 2.845 179.610 176.870 -0.174 0.000 1.085 72 L CA 1.214 56.069 54.840 0.025 0.000 0.755 72 L CB -0.531 41.637 42.059 0.181 0.000 0.904 72 L HN 0.169 nan 8.230 nan 0.000 0.435 73 R N 0.532 120.776 120.500 -0.426 0.000 2.070 73 R HA -0.200 4.140 4.340 -0.000 0.000 0.232 73 R C 2.349 178.469 176.300 -0.300 0.000 1.138 73 R CA 1.732 57.371 56.100 -0.769 0.000 0.936 73 R CB -0.276 29.643 30.300 -0.634 0.000 0.839 73 R HN 0.158 nan 8.270 nan 0.000 0.429 74 I N 1.140 121.606 120.570 -0.174 0.000 2.286 74 I HA -0.157 4.013 4.170 -0.000 0.000 0.248 74 I C 2.106 178.170 176.117 -0.088 0.000 1.115 74 I CA 1.523 62.758 61.300 -0.108 0.000 1.392 74 I CB -0.432 37.523 38.000 -0.075 0.000 1.065 74 I HN 0.312 nan 8.210 nan 0.000 0.418 75 A N -0.120 122.664 122.820 -0.060 0.000 1.892 75 A HA -0.332 3.988 4.320 -0.000 0.000 0.218 75 A C 2.422 179.984 177.584 -0.037 0.000 1.188 75 A CA 2.290 54.311 52.037 -0.027 0.000 0.631 75 A CB -1.504 17.507 19.000 0.018 0.000 0.822 75 A HN 0.640 nan 8.150 nan 0.000 0.447 76 Y N 0.430 120.660 120.300 -0.118 0.000 2.145 76 Y HA -0.141 4.409 4.550 0.000 0.000 0.286 76 Y C 1.888 177.728 175.900 -0.100 0.000 1.145 76 Y CA 1.936 59.972 58.100 -0.106 0.000 1.148 76 Y CB -0.452 37.938 38.460 -0.116 0.000 0.981 76 Y HN 0.188 nan 8.280 nan 0.000 0.507 77 L N -0.065 120.947 121.223 -0.352 0.000 2.201 77 L HA -0.144 4.196 4.340 -0.000 0.000 0.212 77 L C 2.191 178.884 176.870 -0.295 0.000 1.105 77 L CA 1.776 56.388 54.840 -0.381 0.000 0.775 77 L CB -0.703 41.268 42.059 -0.146 0.000 0.913 77 L HN 0.440 nan 8.230 nan 0.000 0.440 78 T N -4.841 109.587 114.554 -0.209 0.000 3.086 78 T HA 0.107 4.457 4.350 -0.000 0.000 0.250 78 T C 0.659 175.278 174.700 -0.136 0.000 1.074 78 T CA -0.146 61.868 62.100 -0.144 0.000 0.988 78 T CB 0.044 68.858 68.868 -0.091 0.000 0.988 78 T HN 0.368 nan 8.240 nan 0.000 0.530 79 E N 0.164 120.252 120.200 -0.187 0.000 2.971 79 E HA -0.182 4.168 4.350 -0.000 0.000 0.278 79 E C 0.317 176.889 176.600 -0.046 0.000 1.009 79 E CA 0.112 56.438 56.400 -0.125 0.000 0.862 79 E CB -2.128 27.511 29.700 -0.101 0.000 1.436 79 E HN 0.843 nan 8.360 nan 0.000 0.434 80 A N 1.597 124.395 122.820 -0.037 0.000 2.524 80 A HA 0.103 4.422 4.320 -0.000 0.000 0.250 80 A C 0.493 178.100 177.584 0.038 0.000 1.078 80 A CA 0.370 52.406 52.037 -0.002 0.000 0.761 80 A CB 0.317 19.315 19.000 -0.004 0.000 1.012 80 A HN 0.227 nan 8.150 nan 0.000 0.500 81 K N 2.758 123.183 120.400 0.042 0.000 2.436 81 K HA 0.256 4.576 4.320 -0.000 0.000 0.282 81 K C -0.593 176.053 176.600 0.076 0.000 1.044 81 K CA -0.087 56.241 56.287 0.069 0.000 1.028 81 K CB 0.170 32.698 32.500 0.046 0.000 0.919 81 K HN 0.454 nan 8.250 nan 0.000 0.474 82 V N 5.086 125.078 119.914 0.130 0.000 2.461 82 V HA 0.016 4.136 4.120 -0.000 0.000 0.275 82 V C 1.319 177.432 176.094 0.032 0.000 1.047 82 V CA -0.112 62.252 62.300 0.107 0.000 0.955 82 V CB 1.212 33.172 31.823 0.227 0.000 0.988 82 V HN 0.944 nan 8.190 nan 0.000 0.471 83 E N 4.378 124.577 120.200 -0.001 0.000 2.022 83 E HA 0.073 4.423 4.350 -0.000 0.000 0.190 83 E C 0.332 176.894 176.600 -0.064 0.000 0.973 83 E CA 0.731 57.115 56.400 -0.027 0.000 0.816 83 E CB 0.425 30.113 29.700 -0.019 0.000 0.781 83 E HN 0.624 nan 8.360 nan 0.000 0.456 84 K N 0.114 120.473 120.400 -0.068 0.000 2.435 84 K HA 0.496 4.816 4.320 -0.000 0.000 0.251 84 K C -1.181 175.347 176.600 -0.120 0.000 0.954 84 K CA -0.542 55.691 56.287 -0.090 0.000 0.820 84 K CB 2.296 34.760 32.500 -0.060 0.000 1.292 84 K HN 0.034 nan 8.250 nan 0.000 0.436 85 L N 1.249 122.371 121.223 -0.167 0.000 2.346 85 L HA 0.487 4.827 4.340 -0.000 0.000 0.274 85 L C -0.630 176.155 176.870 -0.143 0.000 1.007 85 L CA -1.095 53.618 54.840 -0.211 0.000 0.818 85 L CB 1.929 43.720 42.059 -0.447 0.000 1.284 85 L HN 0.666 nan 8.230 nan 0.000 0.424 86 c N 4.543 123.050 118.600 -0.156 0.000 2.347 86 c HA 0.711 5.281 4.570 -0.000 0.000 0.353 86 c C 0.167 174.113 174.090 -0.240 0.000 1.273 86 c CA -0.421 55.799 56.329 -0.182 0.000 1.861 86 c CB 0.009 42.372 42.510 -0.245 0.000 2.420 86 c HN 0.598 nan 8.230 nan 0.000 0.542 87 V N 4.892 124.697 119.914 -0.181 0.000 2.962 87 V HA 0.668 4.788 4.120 -0.000 0.000 0.313 87 V C -0.793 175.188 176.094 -0.188 0.000 1.099 87 V CA -0.898 61.332 62.300 -0.117 0.000 0.971 87 V CB 1.671 33.550 31.823 0.094 0.000 1.028 87 V HN 0.924 nan 8.190 nan 0.000 0.430 88 W N 3.866 125.176 121.300 0.017 0.000 2.356 88 W HA 0.289 4.949 4.660 0.001 0.000 0.311 88 W C 0.682 177.110 176.519 -0.152 0.000 1.328 88 W CA 0.081 57.410 57.345 -0.026 0.000 1.251 88 W CB 1.127 30.579 29.460 -0.014 0.000 1.280 88 W HN 1.039 nan 8.180 nan 0.000 0.524 89 N N 1.229 119.905 118.700 -0.041 0.000 2.336 89 N HA -0.157 4.583 4.740 -0.000 0.000 0.189 89 N C 0.423 175.772 175.510 -0.268 0.000 1.113 89 N CA 0.218 52.993 53.050 -0.458 0.000 0.858 89 N CB -0.447 37.905 38.487 -0.224 0.000 0.970 89 N HN 0.257 nan 8.380 nan 0.000 0.471 90 N N 0.310 118.986 118.700 -0.040 0.000 2.322 90 N HA 0.048 4.788 4.740 -0.000 0.000 0.216 90 N C -0.614 174.892 175.510 -0.007 0.000 1.144 90 N CA -0.029 53.017 53.050 -0.007 0.000 0.830 90 N CB 0.225 38.735 38.487 0.038 0.000 1.034 90 N HN 0.032 nan 8.380 nan 0.000 0.484 91 K N -0.475 119.914 120.400 -0.018 0.000 2.477 91 K HA 0.449 4.769 4.320 -0.000 0.000 0.255 91 K C -1.075 175.580 176.600 0.091 0.000 0.952 91 K CA -0.439 55.867 56.287 0.031 0.000 0.826 91 K CB 2.094 34.627 32.500 0.055 0.000 1.331 91 K HN -0.061 nan 8.250 nan 0.000 0.437 92 T N 3.276 117.885 114.554 0.091 0.000 2.840 92 T HA 0.377 4.727 4.350 -0.000 0.000 0.287 92 T C -2.279 172.460 174.700 0.066 0.000 0.991 92 T CA -1.211 60.955 62.100 0.111 0.000 0.964 92 T CB 1.551 70.465 68.868 0.075 0.000 0.954 92 T HN 0.385 nan 8.240 nan 0.000 0.438 93 P HA 0.206 nan 4.420 nan 0.000 0.271 93 P C -0.423 176.995 177.300 0.197 0.000 1.233 93 P CA -0.483 62.658 63.100 0.068 0.000 0.789 93 P CB 0.396 32.083 31.700 -0.021 0.000 0.951 94 H N -0.447 118.618 119.070 -0.008 0.000 3.094 94 H HA 0.240 4.796 4.556 0.000 0.000 0.320 94 H C 0.513 175.968 175.328 0.212 0.000 1.000 94 H CA 0.121 56.232 56.048 0.105 0.000 1.413 94 H CB -0.447 29.362 29.762 0.078 0.000 1.405 94 H HN 0.462 nan 8.280 nan 0.000 0.586 95 A N 4.980 128.015 122.820 0.359 0.000 2.289 95 A HA 0.382 4.702 4.320 -0.000 0.000 0.298 95 A C 0.301 178.131 177.584 0.409 0.000 1.208 95 A CA -0.709 51.551 52.037 0.373 0.000 0.845 95 A CB 0.063 19.276 19.000 0.356 0.000 1.125 95 A HN 0.719 nan 8.150 nan 0.000 0.517 96 I N 2.355 123.102 120.570 0.296 0.000 2.556 96 I HA 0.171 4.341 4.170 -0.000 0.000 0.284 96 I C 1.306 177.520 176.117 0.162 0.000 1.114 96 I CA 0.219 61.607 61.300 0.147 0.000 1.418 96 I CB 1.458 39.514 38.000 0.093 0.000 1.394 96 I HN 0.784 nan 8.210 nan 0.000 0.552 97 A N 5.269 128.008 122.820 -0.136 0.000 2.108 97 A HA 0.725 5.045 4.320 -0.000 0.000 0.206 97 A C 0.766 178.232 177.584 -0.198 0.000 1.212 97 A CA 0.683 52.532 52.037 -0.313 0.000 0.843 97 A CB 0.300 18.613 19.000 -1.146 0.000 0.902 97 A HN 0.773 nan 8.150 nan 0.000 0.477 98 A N -1.053 121.661 122.820 -0.177 0.000 2.601 98 A HA 0.688 5.008 4.320 -0.000 0.000 0.291 98 A C -1.394 176.131 177.584 -0.098 0.000 1.075 98 A CA -0.191 51.774 52.037 -0.121 0.000 0.671 98 A CB 0.615 19.531 19.000 -0.140 0.000 1.277 98 A HN 0.801 nan 8.150 nan 0.000 0.417 99 I N 0.693 121.225 120.570 -0.064 0.000 2.722 99 I HA 0.677 4.847 4.170 -0.000 0.000 0.295 99 I C -0.572 175.523 176.117 -0.037 0.000 1.161 99 I CA -0.277 60.992 61.300 -0.052 0.000 1.032 99 I CB 2.323 40.308 38.000 -0.024 0.000 1.244 99 I HN 0.943 nan 8.210 nan 0.000 0.421 100 S N 7.122 122.801 115.700 -0.035 0.000 2.513 100 S HA 0.759 5.229 4.470 -0.000 0.000 0.299 100 S C -0.828 173.766 174.600 -0.010 0.000 1.087 100 S CA -0.878 57.309 58.200 -0.022 0.000 1.012 100 S CB 1.911 65.096 63.200 -0.026 0.000 1.044 100 S HN 0.619 nan 8.310 nan 0.000 0.485 101 M N 2.250 121.849 119.600 -0.002 0.000 2.326 101 M HA 0.780 5.260 4.480 -0.000 0.000 0.306 101 M C -0.567 175.734 176.300 0.002 0.000 1.054 101 M CA -0.493 54.811 55.300 0.007 0.000 0.922 101 M CB 2.246 34.852 32.600 0.011 0.000 1.632 101 M HN 1.039 nan 8.290 nan 0.000 0.436 102 A N 2.625 125.448 122.820 0.005 0.000 2.608 102 A HA 0.712 5.032 4.320 -0.000 0.000 0.292 102 A C -1.544 176.044 177.584 0.006 0.000 1.066 102 A CA -0.973 51.066 52.037 0.002 0.000 0.676 102 A CB 1.600 20.599 19.000 -0.002 0.000 1.277 102 A HN 0.798 nan 8.150 nan 0.000 0.413 103 N N 0.000 118.703 118.700 0.004 0.000 1.763 103 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 103 N CA 0.000 53.054 53.050 0.006 0.000 0.885 103 N CB 0.000 38.490 38.487 0.005 0.000 1.341 103 N HN 0.000 nan 8.380 nan 0.000 0.667