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 2qoy_1_T DATA FIRST_RESID 2 DATA SEQUENCE NIKSAKKRAI QSEKARKHNA SRRSMMRTFI KKVYAAIEAG DKAAAQKAFN DATA SEQUENCE EMQPIVDRQA AKGLIHKNKA ARHKANLTAQ INKLA 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 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.510 175.510 0.001 0.000 1.280 2 N CA 0.000 53.051 53.050 0.001 0.000 0.885 2 N CB 0.000 38.488 38.487 0.001 0.000 1.341 3 I N 1.777 122.347 120.570 0.001 0.000 2.668 3 I HA 0.190 4.361 4.170 0.000 0.000 0.309 3 I C 0.282 176.399 176.117 0.000 0.000 1.195 3 I CA 0.893 62.194 61.300 0.000 0.000 1.919 3 I CB -0.876 37.124 38.000 0.000 0.000 1.551 3 I HN 0.213 nan 8.210 nan 0.000 0.908 4 K N 2.005 122.405 120.400 0.000 0.000 2.663 4 K HA 0.075 4.395 4.320 0.000 0.000 0.267 4 K C 0.703 177.303 176.600 -0.000 0.000 1.004 4 K CA 0.062 56.349 56.287 -0.000 0.000 0.947 4 K CB 1.596 34.096 32.500 -0.000 0.000 1.372 4 K HN 0.277 nan 8.250 nan 0.000 0.411 5 S N 0.838 116.538 115.700 -0.000 0.000 2.488 5 S HA -0.173 4.298 4.470 0.000 0.000 0.246 5 S C 1.587 176.186 174.600 -0.001 0.000 0.992 5 S CA 1.396 59.595 58.200 -0.001 0.000 0.963 5 S CB -0.184 63.016 63.200 -0.001 0.000 0.754 5 S HN 0.588 nan 8.310 nan 0.000 0.519 6 A N 1.717 124.536 122.820 -0.001 0.000 2.234 6 A HA -0.057 4.263 4.320 0.000 0.000 0.216 6 A C 2.064 179.648 177.584 -0.000 0.000 1.167 6 A CA 1.495 53.532 52.037 -0.001 0.000 0.698 6 A CB -0.816 18.184 19.000 -0.001 0.000 0.779 6 A HN 0.689 nan 8.150 nan 0.000 0.475 7 K N 0.399 120.799 120.400 -0.000 0.000 2.127 7 K HA -0.277 4.043 4.320 0.000 0.000 0.208 7 K C 2.054 178.654 176.600 0.000 0.000 1.047 7 K CA 2.085 58.372 56.287 0.000 0.000 0.927 7 K CB -0.207 32.293 32.500 0.001 0.000 0.716 7 K HN 0.522 nan 8.250 nan 0.000 0.450 8 K N 0.413 120.813 120.400 -0.000 0.000 2.009 8 K HA -0.247 4.073 4.320 0.000 0.000 0.210 8 K C 2.239 178.838 176.600 -0.001 0.000 1.049 8 K CA 1.764 58.050 56.287 -0.001 0.000 0.929 8 K CB -0.155 32.344 32.500 -0.002 0.000 0.714 8 K HN -0.024 nan 8.250 nan 0.000 0.440 9 R N 0.494 120.993 120.500 -0.001 0.000 2.113 9 R HA -0.181 4.159 4.340 0.000 0.000 0.244 9 R C 2.038 178.339 176.300 0.000 0.000 1.142 9 R CA 1.978 58.077 56.100 -0.001 0.000 0.953 9 R CB -0.907 29.392 30.300 -0.001 0.000 0.860 9 R HN 0.410 nan 8.270 nan 0.000 0.438 10 A N 0.116 122.937 122.820 0.001 0.000 1.908 10 A HA -0.167 4.153 4.320 0.000 0.000 0.218 10 A C 2.242 179.829 177.584 0.004 0.000 1.181 10 A CA 1.959 53.998 52.037 0.003 0.000 0.627 10 A CB -0.661 18.341 19.000 0.003 0.000 0.818 10 A HN 0.391 nan 8.150 nan 0.000 0.445 11 I N -1.326 119.245 120.570 0.003 0.000 2.286 11 I HA -0.231 3.940 4.170 0.000 0.000 0.245 11 I C 2.737 178.855 176.117 0.003 0.000 1.104 11 I CA 1.450 62.752 61.300 0.003 0.000 1.397 11 I CB -0.562 37.439 38.000 0.002 0.000 1.072 11 I HN 0.438 nan 8.210 nan 0.000 0.417 12 Q N 1.202 121.002 119.800 -0.000 0.000 2.030 12 Q HA -0.246 4.094 4.340 0.000 0.000 0.204 12 Q C 2.470 178.469 176.000 -0.002 0.000 0.986 12 Q CA 2.835 58.636 55.803 -0.004 0.000 0.843 12 Q CB -0.054 28.680 28.738 -0.006 0.000 0.904 12 Q HN 0.595 nan 8.270 nan 0.000 0.420 13 S N -0.189 115.512 115.700 0.001 0.000 2.402 13 S HA -0.170 4.301 4.470 0.000 0.000 0.229 13 S C 1.792 176.399 174.600 0.012 0.000 1.021 13 S CA 1.050 59.253 58.200 0.006 0.000 0.974 13 S CB -0.247 62.957 63.200 0.007 0.000 0.800 13 S HN 0.312 nan 8.310 nan 0.000 0.484 14 E N 1.984 122.190 120.200 0.011 0.000 2.023 14 E HA -0.137 4.213 4.350 0.000 0.000 0.196 14 E C 2.037 178.651 176.600 0.022 0.000 1.003 14 E CA 1.172 57.581 56.400 0.016 0.000 0.809 14 E CB -0.332 29.375 29.700 0.012 0.000 0.755 14 E HN 0.336 nan 8.360 nan 0.000 0.449 15 K N 0.326 120.737 120.400 0.018 0.000 2.074 15 K HA -0.114 4.206 4.320 0.000 0.000 0.209 15 K C 2.021 178.645 176.600 0.040 0.000 1.048 15 K CA 1.151 57.453 56.287 0.025 0.000 0.926 15 K CB -0.614 31.892 32.500 0.012 0.000 0.713 15 K HN 0.177 nan 8.250 nan 0.000 0.444 16 A N 1.683 124.518 122.820 0.025 0.000 1.908 16 A HA -0.211 4.109 4.320 0.000 0.000 0.218 16 A C 2.247 179.886 177.584 0.091 0.000 1.181 16 A CA 1.595 53.653 52.037 0.035 0.000 0.627 16 A CB -0.471 18.534 19.000 0.009 0.000 0.818 16 A HN 0.201 nan 8.150 nan 0.000 0.445 17 R N 0.527 121.064 120.500 0.062 0.000 2.094 17 R HA -0.192 4.148 4.340 0.000 0.000 0.239 17 R C 1.976 178.316 176.300 0.067 0.000 1.137 17 R CA 2.237 58.372 56.100 0.059 0.000 0.943 17 R CB -0.540 29.782 30.300 0.037 0.000 0.850 17 R HN 0.643 nan 8.270 nan 0.000 0.433 18 K N -0.480 119.958 120.400 0.063 0.000 2.044 18 K HA -0.233 4.087 4.320 0.000 0.000 0.210 18 K C 2.209 178.850 176.600 0.068 0.000 1.049 18 K CA 1.659 57.979 56.287 0.055 0.000 0.927 18 K CB -0.743 31.787 32.500 0.051 0.000 0.713 18 K HN 0.478 nan 8.250 nan 0.000 0.443 19 H N 1.672 120.747 119.070 0.007 0.000 2.321 19 H HA -0.066 4.490 4.556 0.000 0.000 0.300 19 H C 1.802 177.134 175.328 0.007 0.000 1.087 19 H CA 1.362 57.414 56.048 0.006 0.000 1.319 19 H CB 0.009 29.773 29.762 0.004 0.000 1.379 19 H HN 0.183 nan 8.280 nan 0.000 0.501 20 N N 0.865 119.656 118.700 0.153 0.000 2.043 20 N HA -0.153 4.587 4.740 0.000 0.000 0.193 20 N C 2.162 177.658 175.510 -0.024 0.000 1.037 20 N CA 1.522 54.617 53.050 0.075 0.000 0.851 20 N CB -0.542 38.009 38.487 0.107 0.000 1.027 20 N HN 0.468 nan 8.380 nan 0.000 0.422 21 A N 1.208 124.026 122.820 -0.003 0.000 1.896 21 A HA -0.276 4.044 4.320 0.000 0.000 0.220 21 A C 2.509 180.072 177.584 -0.037 0.000 1.206 21 A CA 3.006 55.037 52.037 -0.010 0.000 0.647 21 A CB -1.204 17.797 19.000 0.002 0.000 0.828 21 A HN 0.568 nan 8.150 nan 0.000 0.455 22 S N -0.227 115.431 115.700 -0.071 0.000 2.353 22 S HA -0.270 4.200 4.470 0.000 0.000 0.222 22 S C 2.055 176.600 174.600 -0.092 0.000 1.035 22 S CA 1.433 59.584 58.200 -0.082 0.000 1.025 22 S CB -0.555 62.575 63.200 -0.117 0.000 0.902 22 S HN 0.558 nan 8.310 nan 0.000 0.440 23 R N 1.798 122.203 120.500 -0.159 0.000 2.094 23 R HA -0.005 4.336 4.340 0.000 0.000 0.239 23 R C 2.607 178.870 176.300 -0.060 0.000 1.137 23 R CA 1.831 57.854 56.100 -0.128 0.000 0.943 23 R CB -1.154 29.060 30.300 -0.143 0.000 0.850 23 R HN 0.554 nan 8.270 nan 0.000 0.433 24 R N 0.476 120.952 120.500 -0.040 0.000 2.083 24 R HA -0.074 4.266 4.340 0.000 0.000 0.237 24 R C 2.583 178.884 176.300 0.002 0.000 1.137 24 R CA 1.886 57.977 56.100 -0.015 0.000 0.951 24 R CB -0.321 29.978 30.300 -0.001 0.000 0.851 24 R HN 0.199 nan 8.270 nan 0.000 0.434 25 S N 0.895 116.598 115.700 0.004 0.000 2.365 25 S HA -0.250 4.220 4.470 0.000 0.000 0.221 25 S C 1.836 176.470 174.600 0.057 0.000 1.037 25 S CA 1.605 59.819 58.200 0.024 0.000 1.060 25 S CB -0.334 62.874 63.200 0.014 0.000 0.974 25 S HN 0.303 nan 8.310 nan 0.000 0.427 26 M N 1.518 121.156 119.600 0.063 0.000 2.082 26 M HA -0.141 4.339 4.480 0.000 0.000 0.258 26 M C 2.200 178.624 176.300 0.207 0.000 1.071 26 M CA 1.870 57.263 55.300 0.154 0.000 1.103 26 M CB -0.970 31.683 32.600 0.088 0.000 1.307 26 M HN 0.446 nan 8.290 nan 0.000 0.409 27 M N 0.029 119.664 119.600 0.058 0.000 2.073 27 M HA -0.291 4.189 4.480 0.000 0.000 0.258 27 M C 2.119 178.464 176.300 0.075 0.000 1.070 27 M CA 1.916 57.225 55.300 0.015 0.000 1.103 27 M CB -0.497 32.069 32.600 -0.057 0.000 1.321 27 M HN 0.304 nan 8.290 nan 0.000 0.405 28 R N 0.037 120.569 120.500 0.053 0.000 2.094 28 R HA -0.170 4.170 4.340 0.000 0.000 0.239 28 R C 2.286 178.649 176.300 0.105 0.000 1.137 28 R CA 2.487 58.623 56.100 0.060 0.000 0.943 28 R CB -1.405 28.922 30.300 0.046 0.000 0.850 28 R HN 0.676 nan 8.270 nan 0.000 0.433 29 T N -0.620 114.001 114.554 0.112 0.000 2.665 29 T HA -0.193 4.158 4.350 0.000 0.000 0.268 29 T C 1.889 176.635 174.700 0.076 0.000 1.035 29 T CA 1.457 63.604 62.100 0.077 0.000 1.151 29 T CB -0.649 68.240 68.868 0.035 0.000 0.862 29 T HN 0.079 nan 8.240 nan 0.000 0.438 30 F N 1.632 121.593 119.950 0.019 0.000 2.161 30 F HA 0.109 4.636 4.527 0.000 0.000 0.300 30 F C 2.309 178.140 175.800 0.052 0.000 1.089 30 F CA 0.786 58.800 58.000 0.025 0.000 1.282 30 F CB -0.541 38.462 39.000 0.004 0.000 1.010 30 F HN 0.151 nan 8.300 nan 0.000 0.485 31 I N -0.247 120.466 120.570 0.239 0.000 2.226 31 I HA -0.316 3.854 4.170 0.000 0.000 0.245 31 I C 2.178 178.413 176.117 0.196 0.000 1.100 31 I CA 1.356 62.776 61.300 0.199 0.000 1.374 31 I CB -0.583 37.512 38.000 0.158 0.000 1.057 31 I HN 0.049 nan 8.210 nan 0.000 0.413 32 K N 1.293 121.798 120.400 0.175 0.000 2.074 32 K HA -0.212 4.108 4.320 0.000 0.000 0.209 32 K C 2.046 178.772 176.600 0.210 0.000 1.048 32 K CA 1.498 57.923 56.287 0.229 0.000 0.926 32 K CB -0.210 32.397 32.500 0.179 0.000 0.713 32 K HN 0.314 nan 8.250 nan 0.000 0.444 33 K N 0.591 121.049 120.400 0.097 0.000 2.113 33 K HA -0.160 4.160 4.320 0.000 0.000 0.208 33 K C 2.054 178.676 176.600 0.037 0.000 1.047 33 K CA 1.487 57.789 56.287 0.025 0.000 0.928 33 K CB -0.271 32.222 32.500 -0.012 0.000 0.716 33 K HN -0.021 nan 8.250 nan 0.000 0.446 34 V N 1.077 121.059 119.914 0.113 0.000 2.261 34 V HA -0.299 3.821 4.120 0.000 0.000 0.246 34 V C 2.222 178.366 176.094 0.084 0.000 1.047 34 V CA 2.009 64.378 62.300 0.116 0.000 1.015 34 V CB -0.780 31.150 31.823 0.179 0.000 0.642 34 V HN 0.316 nan 8.190 nan 0.000 0.446 35 Y N 2.083 122.407 120.300 0.040 0.000 2.097 35 Y HA -0.258 4.292 4.550 0.000 0.000 0.282 35 Y C 2.386 178.292 175.900 0.011 0.000 1.152 35 Y CA 1.754 59.867 58.100 0.022 0.000 1.136 35 Y CB -1.120 37.356 38.460 0.027 0.000 0.975 35 Y HN 0.100 nan 8.280 nan 0.000 0.498 36 A N 1.496 123.831 122.820 -0.808 0.000 1.873 36 A HA -0.187 4.133 4.320 0.000 0.000 0.218 36 A C 2.555 179.915 177.584 -0.374 0.000 1.193 36 A CA 2.807 54.363 52.037 -0.800 0.000 0.629 36 A CB -1.741 17.005 19.000 -0.423 0.000 0.826 36 A HN 0.830 nan 8.150 nan 0.000 0.447 37 A N -0.288 122.413 122.820 -0.199 0.000 1.908 37 A HA -0.098 4.222 4.320 0.000 0.000 0.218 37 A C 2.073 179.599 177.584 -0.096 0.000 1.181 37 A CA 1.699 53.671 52.037 -0.108 0.000 0.627 37 A CB -0.526 18.447 19.000 -0.046 0.000 0.818 37 A HN 0.435 nan 8.150 nan 0.000 0.445 38 I N -0.100 120.417 120.570 -0.087 0.000 2.142 38 I HA -0.226 3.944 4.170 0.000 0.000 0.240 38 I C 2.435 178.517 176.117 -0.060 0.000 1.078 38 I CA 1.929 63.199 61.300 -0.051 0.000 1.343 38 I CB -1.377 36.619 38.000 -0.007 0.000 1.046 38 I HN 0.558 nan 8.210 nan 0.000 0.405 39 E N 0.696 120.835 120.200 -0.102 0.000 2.265 39 E HA -0.160 4.190 4.350 0.000 0.000 0.196 39 E C 1.762 178.316 176.600 -0.077 0.000 0.996 39 E CA 0.991 57.346 56.400 -0.076 0.000 0.832 39 E CB 0.113 29.743 29.700 -0.116 0.000 0.756 39 E HN 0.446 nan 8.360 nan 0.000 0.491 40 A N -0.062 122.698 122.820 -0.100 0.000 2.337 40 A HA 0.282 4.602 4.320 0.000 0.000 0.227 40 A C 1.534 179.090 177.584 -0.048 0.000 1.259 40 A CA 0.638 52.631 52.037 -0.073 0.000 0.870 40 A CB -0.370 18.578 19.000 -0.086 0.000 0.927 40 A HN 0.353 nan 8.150 nan 0.000 0.497 41 G N 0.120 108.895 108.800 -0.042 0.000 2.269 41 G HA2 -0.300 3.660 3.960 0.000 0.000 0.277 41 G HA3 -0.300 3.660 3.960 0.000 0.000 0.277 41 G C 0.162 175.047 174.900 -0.026 0.000 1.008 41 G CA 0.601 45.684 45.100 -0.029 0.000 0.774 41 G HN 0.583 nan 8.290 nan 0.000 0.511 42 D N 0.803 121.184 120.400 -0.031 0.000 2.563 42 D HA 0.151 4.791 4.640 0.000 0.000 0.222 42 D C 2.061 178.351 176.300 -0.016 0.000 1.145 42 D CA -0.067 53.919 54.000 -0.024 0.000 1.001 42 D CB 0.084 40.867 40.800 -0.028 0.000 1.049 42 D HN 0.434 nan 8.370 nan 0.000 0.515 43 K N 1.496 121.889 120.400 -0.013 0.000 2.173 43 K HA -0.233 4.087 4.320 0.000 0.000 0.207 43 K C 1.441 178.043 176.600 0.005 0.000 1.046 43 K CA 1.094 57.376 56.287 -0.008 0.000 0.929 43 K CB -0.714 31.782 32.500 -0.007 0.000 0.720 43 K HN 0.235 nan 8.250 nan 0.000 0.453 44 A N 2.185 125.008 122.820 0.005 0.000 1.834 44 A HA -0.027 4.294 4.320 0.000 0.000 0.216 44 A C 2.669 180.267 177.584 0.023 0.000 1.203 44 A CA 2.701 54.746 52.037 0.014 0.000 0.621 44 A CB -1.224 17.781 19.000 0.008 0.000 0.841 44 A HN 0.515 nan 8.150 nan 0.000 0.446 45 A N -0.412 122.416 122.820 0.014 0.000 1.986 45 A HA 0.089 4.409 4.320 0.000 0.000 0.220 45 A C 2.441 180.050 177.584 0.041 0.000 1.171 45 A CA 2.425 54.474 52.037 0.020 0.000 0.640 45 A CB -1.174 17.824 19.000 -0.002 0.000 0.811 45 A HN 1.203 nan 8.150 nan 0.000 0.451 46 A N -0.927 121.911 122.820 0.030 0.000 1.836 46 A HA -0.267 4.053 4.320 0.000 0.000 0.215 46 A C 2.068 179.717 177.584 0.108 0.000 1.214 46 A CA 1.801 53.861 52.037 0.039 0.000 0.636 46 A CB -0.826 18.172 19.000 -0.003 0.000 0.847 46 A HN 0.478 nan 8.150 nan 0.000 0.451 47 Q N -0.535 119.327 119.800 0.104 0.000 2.197 47 Q HA -0.239 4.101 4.340 0.000 0.000 0.207 47 Q C 2.020 178.135 176.000 0.192 0.000 0.984 47 Q CA 2.029 57.949 55.803 0.195 0.000 0.869 47 Q CB -0.342 28.476 28.738 0.132 0.000 0.906 47 Q HN 0.677 nan 8.270 nan 0.000 0.426 48 K N 1.039 121.511 120.400 0.120 0.000 1.977 48 K HA -0.145 4.175 4.320 0.000 0.000 0.218 48 K C 1.821 178.488 176.600 0.112 0.000 1.051 48 K CA 2.155 58.497 56.287 0.092 0.000 0.953 48 K CB -0.871 31.665 32.500 0.061 0.000 0.727 48 K HN 0.066 nan 8.250 nan 0.000 0.445 49 A N -0.211 122.686 122.820 0.128 0.000 2.015 49 A HA -0.014 4.306 4.320 0.000 0.000 0.219 49 A C 2.242 179.945 177.584 0.199 0.000 1.163 49 A CA 1.258 53.387 52.037 0.153 0.000 0.646 49 A CB -0.878 18.203 19.000 0.136 0.000 0.806 49 A HN 0.530 nan 8.150 nan 0.000 0.448 50 F N 2.640 122.626 119.950 0.060 0.000 2.000 50 F HA -0.372 4.155 4.527 0.000 0.000 0.296 50 F C 2.191 178.018 175.800 0.045 0.000 1.159 50 F CA 2.372 60.406 58.000 0.056 0.000 1.183 50 F CB -0.296 38.731 39.000 0.044 0.000 0.959 50 F HN 0.452 nan 8.300 nan 0.000 0.490 51 N N 0.218 118.758 118.700 -0.267 0.000 2.443 51 N HA -0.226 4.514 4.740 0.000 0.000 0.184 51 N C 1.367 176.768 175.510 -0.181 0.000 1.037 51 N CA 1.401 54.235 53.050 -0.360 0.000 0.896 51 N CB -0.912 37.477 38.487 -0.163 0.000 0.959 51 N HN 0.627 nan 8.380 nan 0.000 0.442 52 E N -0.009 120.154 120.200 -0.061 0.000 2.274 52 E HA -0.110 4.240 4.350 0.000 0.000 0.194 52 E C 1.386 177.964 176.600 -0.037 0.000 0.996 52 E CA 1.049 57.446 56.400 -0.005 0.000 0.840 52 E CB 0.032 29.786 29.700 0.090 0.000 0.772 52 E HN 0.675 nan 8.360 nan 0.000 0.491 53 M N -1.721 117.847 119.600 -0.053 0.000 2.379 53 M HA 0.185 4.665 4.480 0.000 0.000 0.265 53 M C 1.790 177.997 176.300 -0.155 0.000 1.095 53 M CA 0.378 55.626 55.300 -0.087 0.000 1.075 53 M CB 0.281 32.918 32.600 0.062 0.000 1.443 53 M HN -0.151 nan 8.290 nan 0.000 0.519 54 Q N 2.176 121.832 119.800 -0.238 0.000 2.118 54 Q HA -0.152 4.188 4.340 0.000 0.000 0.211 54 Q C -0.747 175.145 176.000 -0.180 0.000 0.998 54 Q CA 2.944 58.582 55.803 -0.274 0.000 0.872 54 Q CB -1.111 27.387 28.738 -0.401 0.000 0.925 54 Q HN 0.475 nan 8.270 nan 0.000 0.414 55 P HA -0.136 nan 4.420 nan 0.000 0.216 55 P C 1.234 178.443 177.300 -0.153 0.000 1.153 55 P CA 1.268 64.282 63.100 -0.143 0.000 0.844 55 P CB -0.157 31.462 31.700 -0.134 0.000 0.787 56 I N 0.711 121.165 120.570 -0.194 0.000 2.091 56 I HA -0.248 3.922 4.170 0.000 0.000 0.239 56 I C 2.714 178.732 176.117 -0.165 0.000 1.061 56 I CA 2.024 63.190 61.300 -0.223 0.000 1.317 56 I CB -1.345 36.455 38.000 -0.334 0.000 1.031 56 I HN -0.141 nan 8.210 nan 0.000 0.401 57 V N -1.398 118.429 119.914 -0.146 0.000 2.343 57 V HA -0.256 3.864 4.120 0.000 0.000 0.247 57 V C 2.048 178.078 176.094 -0.106 0.000 1.051 57 V CA 2.040 64.263 62.300 -0.128 0.000 1.036 57 V CB -0.921 30.828 31.823 -0.123 0.000 0.654 57 V HN 0.361 nan 8.190 nan 0.000 0.451 58 D N 0.432 120.772 120.400 -0.100 0.000 2.104 58 D HA -0.206 4.434 4.640 0.000 0.000 0.194 58 D C 2.323 178.562 176.300 -0.102 0.000 0.994 58 D CA 2.105 56.052 54.000 -0.088 0.000 0.830 58 D CB -0.211 40.538 40.800 -0.085 0.000 0.959 58 D HN 0.514 nan 8.370 nan 0.000 0.452 59 R N 0.623 121.059 120.500 -0.106 0.000 2.094 59 R HA -0.183 4.157 4.340 0.000 0.000 0.239 59 R C 2.137 178.373 176.300 -0.106 0.000 1.137 59 R CA 1.472 57.511 56.100 -0.101 0.000 0.943 59 R CB 0.012 30.253 30.300 -0.098 0.000 0.850 59 R HN 0.081 nan 8.270 nan 0.000 0.433 60 Q N 0.062 119.801 119.800 -0.100 0.000 2.181 60 Q HA -0.117 4.223 4.340 0.000 0.000 0.205 60 Q C 1.922 177.856 176.000 -0.111 0.000 0.980 60 Q CA 1.587 57.340 55.803 -0.084 0.000 0.862 60 Q CB -0.457 28.235 28.738 -0.075 0.000 0.905 60 Q HN 0.496 nan 8.270 nan 0.000 0.429 61 A N 0.293 123.031 122.820 -0.135 0.000 2.216 61 A HA 0.147 4.467 4.320 0.000 0.000 0.214 61 A C 1.980 179.277 177.584 -0.478 0.000 1.160 61 A CA 1.355 53.277 52.037 -0.192 0.000 0.725 61 A CB -0.242 18.691 19.000 -0.111 0.000 0.784 61 A HN 0.343 nan 8.150 nan 0.000 0.472 62 A N -0.935 121.665 122.820 -0.367 0.000 1.944 62 A HA 0.212 4.532 4.320 0.000 0.000 0.209 62 A C 1.515 178.923 177.584 -0.293 0.000 1.328 62 A CA 0.325 52.123 52.037 -0.397 0.000 0.693 62 A CB -0.041 18.849 19.000 -0.183 0.000 0.994 62 A HN 0.098 nan 8.150 nan 0.000 0.485 63 K N 1.186 121.512 120.400 -0.123 0.000 3.077 63 K HA 0.232 4.552 4.320 0.000 0.000 0.269 63 K C 0.991 177.627 176.600 0.060 0.000 0.973 63 K CA 0.675 56.956 56.287 -0.011 0.000 1.162 63 K CB -1.104 31.400 32.500 0.007 0.000 1.079 63 K HN 0.721 nan 8.250 nan 0.000 0.456 64 G N 0.580 109.469 108.800 0.149 0.000 2.588 64 G HA2 -0.396 3.564 3.960 0.000 0.000 0.273 64 G HA3 -0.396 3.564 3.960 0.000 0.000 0.273 64 G C 0.512 175.510 174.900 0.163 0.000 1.211 64 G CA -0.010 45.264 45.100 0.291 0.000 0.958 64 G HN 0.326 nan 8.290 nan 0.000 0.543 65 L N -1.319 119.969 121.223 0.108 0.000 4.204 65 L HA -0.322 4.018 4.340 0.000 0.000 0.053 65 L C 2.391 179.309 176.870 0.079 0.000 3.732 65 L CA 3.805 58.687 54.840 0.071 0.000 1.248 65 L CB -1.509 40.572 42.059 0.036 0.000 3.176 65 L HN 1.091 nan 8.230 nan 0.000 0.823 66 I N -1.119 119.485 120.570 0.057 0.000 2.141 66 I HA -0.032 4.138 4.170 0.000 0.000 0.236 66 I C 1.481 177.684 176.117 0.143 0.000 1.071 66 I CA 1.809 63.150 61.300 0.068 0.000 1.345 66 I CB -0.488 37.522 38.000 0.016 0.000 1.066 66 I HN 0.597 nan 8.210 nan 0.000 0.406 67 H N 0.947 120.024 119.070 0.012 0.000 1.483 67 H HA -0.248 4.309 4.556 0.000 0.000 0.099 67 H C 0.710 176.052 175.328 0.023 0.000 1.757 67 H CA 1.024 57.081 56.048 0.014 0.000 1.888 67 H CB -0.128 29.642 29.762 0.013 0.000 2.239 67 H HN 0.148 nan 8.280 nan 0.000 0.956 68 K N -1.430 119.225 120.400 0.425 0.000 1.903 68 K HA -0.211 4.109 4.320 0.000 0.000 0.489 68 K C 1.047 177.725 176.600 0.131 0.000 1.748 68 K CA 1.260 57.668 56.287 0.202 0.000 0.898 68 K CB -1.256 31.308 32.500 0.107 0.000 1.381 68 K HN 0.810 nan 8.250 nan 0.000 0.745 69 N N 1.605 120.360 118.700 0.092 0.000 2.434 69 N HA -0.045 4.695 4.740 0.000 0.000 0.196 69 N C 1.386 176.951 175.510 0.092 0.000 1.183 69 N CA 0.631 53.727 53.050 0.077 0.000 0.849 69 N CB 0.153 38.673 38.487 0.057 0.000 0.992 69 N HN 0.367 nan 8.380 nan 0.000 0.460 70 K N 1.795 122.262 120.400 0.111 0.000 1.965 70 K HA -0.102 4.218 4.320 0.000 0.000 0.218 70 K C 2.030 178.784 176.600 0.257 0.000 1.048 70 K CA 1.587 57.970 56.287 0.159 0.000 0.960 70 K CB -0.233 32.360 32.500 0.155 0.000 0.732 70 K HN 0.036 nan 8.250 nan 0.000 0.444 71 A N 1.006 123.935 122.820 0.181 0.000 1.903 71 A HA -0.235 4.085 4.320 0.000 0.000 0.219 71 A C 2.405 180.093 177.584 0.173 0.000 1.191 71 A CA 2.580 54.697 52.037 0.135 0.000 0.638 71 A CB -1.343 17.657 19.000 0.000 0.000 0.823 71 A HN 0.615 nan 8.150 nan 0.000 0.451 72 A N 0.652 123.541 122.820 0.114 0.000 1.927 72 A HA -0.276 4.044 4.320 0.000 0.000 0.220 72 A C 2.217 179.873 177.584 0.120 0.000 1.185 72 A CA 2.422 54.517 52.037 0.098 0.000 0.639 72 A CB -0.624 18.417 19.000 0.069 0.000 0.820 72 A HN 0.798 nan 8.150 nan 0.000 0.451 73 R N -1.736 118.834 120.500 0.117 0.000 2.115 73 R HA -0.106 4.234 4.340 0.000 0.000 0.226 73 R C 1.915 178.263 176.300 0.079 0.000 1.100 73 R CA 1.665 57.807 56.100 0.071 0.000 0.980 73 R CB -0.854 29.458 30.300 0.020 0.000 0.875 73 R HN 0.550 nan 8.270 nan 0.000 0.445 74 H N 1.058 120.170 119.070 0.069 0.000 2.289 74 H HA -0.112 4.444 4.556 0.000 0.000 0.294 74 H C 1.758 177.167 175.328 0.135 0.000 1.095 74 H CA 2.762 58.863 56.048 0.087 0.000 1.256 74 H CB 0.042 29.859 29.762 0.091 0.000 1.359 74 H HN 0.281 nan 8.280 nan 0.000 0.487 75 K N 0.169 120.764 120.400 0.325 0.000 1.969 75 K HA -0.161 4.159 4.320 0.000 0.000 0.216 75 K C 2.491 179.241 176.600 0.250 0.000 1.048 75 K CA 1.202 57.746 56.287 0.427 0.000 0.948 75 K CB -0.514 32.192 32.500 0.344 0.000 0.726 75 K HN 0.272 nan 8.250 nan 0.000 0.442 76 A N 2.465 125.386 122.820 0.168 0.000 1.906 76 A HA -0.407 3.913 4.320 0.000 0.000 0.222 76 A C 2.030 179.625 177.584 0.017 0.000 1.282 76 A CA 2.995 55.082 52.037 0.084 0.000 0.675 76 A CB -1.524 17.512 19.000 0.060 0.000 0.838 76 A HN 0.666 nan 8.150 nan 0.000 0.469 77 N N 0.160 118.864 118.700 0.006 0.000 2.084 77 N HA -0.096 4.644 4.740 0.000 0.000 0.190 77 N C 1.511 176.976 175.510 -0.076 0.000 1.030 77 N CA 1.853 54.884 53.050 -0.032 0.000 0.849 77 N CB -0.841 37.624 38.487 -0.036 0.000 1.012 77 N HN 0.501 nan 8.380 nan 0.000 0.423 78 L N -0.048 121.122 121.223 -0.088 0.000 2.021 78 L HA -0.224 4.116 4.340 0.000 0.000 0.215 78 L C 2.270 178.904 176.870 -0.392 0.000 1.074 78 L CA 1.894 56.609 54.840 -0.210 0.000 0.760 78 L CB -1.186 40.740 42.059 -0.222 0.000 0.889 78 L HN 0.365 nan 8.230 nan 0.000 0.433 79 T N -0.127 114.143 114.554 -0.473 0.000 2.684 79 T HA -0.243 4.107 4.350 0.000 0.000 0.267 79 T C 2.009 176.589 174.700 -0.200 0.000 1.036 79 T CA 1.463 63.319 62.100 -0.406 0.000 1.148 79 T CB -0.375 68.376 68.868 -0.195 0.000 0.863 79 T HN 0.494 nan 8.240 nan 0.000 0.436 80 A N 1.507 124.251 122.820 -0.126 0.000 1.948 80 A HA -0.205 4.115 4.320 0.000 0.000 0.220 80 A C 2.387 179.925 177.584 -0.076 0.000 1.177 80 A CA 1.415 53.407 52.037 -0.076 0.000 0.636 80 A CB -0.484 18.485 19.000 -0.051 0.000 0.815 80 A HN 0.415 nan 8.150 nan 0.000 0.449 81 Q N -0.392 119.351 119.800 -0.095 0.000 2.020 81 Q HA -0.111 4.229 4.340 0.000 0.000 0.198 81 Q C 2.102 178.054 176.000 -0.080 0.000 0.974 81 Q CA 1.596 57.356 55.803 -0.072 0.000 0.829 81 Q CB -0.716 27.986 28.738 -0.061 0.000 0.894 81 Q HN 0.941 nan 8.270 nan 0.000 0.433 82 I N -1.104 119.389 120.570 -0.128 0.000 3.164 82 I HA -0.109 4.061 4.170 0.000 0.000 0.278 82 I C 1.172 177.245 176.117 -0.073 0.000 1.320 82 I CA 1.044 62.279 61.300 -0.108 0.000 1.422 82 I CB -0.183 37.718 38.000 -0.166 0.000 1.066 82 I HN -0.050 nan 8.210 nan 0.000 0.503 83 N N 1.509 120.168 118.700 -0.068 0.000 2.607 83 N HA 0.048 4.788 4.740 0.000 0.000 0.207 83 N C 1.200 176.691 175.510 -0.031 0.000 1.040 83 N CA 0.505 53.529 53.050 -0.042 0.000 0.947 83 N CB -0.122 38.341 38.487 -0.041 0.000 1.293 83 N HN 0.181 nan 8.380 nan 0.000 0.446 84 K N 2.205 122.586 120.400 -0.032 0.000 2.665 84 K HA 0.091 4.411 4.320 0.000 0.000 0.196 84 K C 0.832 177.420 176.600 -0.020 0.000 1.021 84 K CA 0.025 56.298 56.287 -0.023 0.000 1.066 84 K CB -0.729 31.758 32.500 -0.022 0.000 0.849 84 K HN 0.349 nan 8.250 nan 0.000 0.500 85 L N -3.833 117.377 121.223 -0.022 0.000 2.693 85 L HA 0.758 5.098 4.340 0.000 0.000 0.253 85 L C 0.301 177.163 176.870 -0.015 0.000 1.155 85 L CA -1.151 53.678 54.840 -0.018 0.000 1.026 85 L CB 0.282 42.328 42.059 -0.023 0.000 1.817 85 L HN -0.110 nan 8.230 nan 0.000 0.556 86 A N 0.000 122.812 122.820 -0.013 0.000 2.254 86 A HA 0.000 4.320 4.320 0.000 0.000 0.244 86 A CA 0.000 52.031 52.037 -0.010 0.000 0.836 86 A CB 0.000 18.994 19.000 -0.010 0.000 0.831 86 A HN 0.000 nan 8.150 nan 0.000 0.486