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 2qbf_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 53.050 53.050 -0.000 0.000 0.885 2 N CB 0.000 38.487 38.487 -0.001 0.000 1.341 3 I N 1.865 122.434 120.570 -0.001 0.000 2.886 3 I HA 0.012 4.182 4.170 0.000 0.000 0.293 3 I C 0.281 176.398 176.117 -0.001 0.000 1.157 3 I CA 0.731 62.031 61.300 -0.001 0.000 1.472 3 I CB -0.369 37.630 38.000 -0.001 0.000 1.492 3 I HN 0.165 nan 8.210 nan 0.000 0.652 4 K N 3.981 124.380 120.400 -0.001 0.000 2.610 4 K HA 0.086 4.406 4.320 0.000 0.000 0.274 4 K C 0.731 177.330 176.600 -0.002 0.000 1.049 4 K CA -0.096 56.190 56.287 -0.002 0.000 0.945 4 K CB 1.852 34.351 32.500 -0.002 0.000 1.313 4 K HN 0.528 nan 8.250 nan 0.000 0.463 5 S N 1.347 117.046 115.700 -0.002 0.000 2.409 5 S HA -0.296 4.174 4.470 0.000 0.000 0.237 5 S C 1.702 176.301 174.600 -0.003 0.000 1.060 5 S CA 1.760 59.959 58.200 -0.002 0.000 1.052 5 S CB -0.313 62.885 63.200 -0.003 0.000 0.871 5 S HN 0.619 nan 8.310 nan 0.000 0.465 6 A N 2.026 124.845 122.820 -0.003 0.000 2.272 6 A HA -0.047 4.273 4.320 0.000 0.000 0.213 6 A C 2.045 179.627 177.584 -0.003 0.000 1.183 6 A CA 1.484 53.519 52.037 -0.003 0.000 0.719 6 A CB -0.844 18.154 19.000 -0.003 0.000 0.771 6 A HN 0.730 nan 8.150 nan 0.000 0.484 7 K N 0.747 121.146 120.400 -0.002 0.000 2.152 7 K HA -0.243 4.077 4.320 0.000 0.000 0.206 7 K C 1.937 178.535 176.600 -0.002 0.000 1.048 7 K CA 1.842 58.128 56.287 -0.002 0.000 0.933 7 K CB -0.245 32.254 32.500 -0.001 0.000 0.721 7 K HN 0.490 nan 8.250 nan 0.000 0.447 8 K N 0.737 121.135 120.400 -0.003 0.000 2.113 8 K HA -0.239 4.081 4.320 0.000 0.000 0.208 8 K C 2.198 178.796 176.600 -0.003 0.000 1.047 8 K CA 1.591 57.876 56.287 -0.003 0.000 0.928 8 K CB -0.099 32.398 32.500 -0.004 0.000 0.716 8 K HN 0.009 nan 8.250 nan 0.000 0.446 9 R N 0.491 120.989 120.500 -0.004 0.000 2.096 9 R HA -0.141 4.199 4.340 0.000 0.000 0.240 9 R C 2.082 178.380 176.300 -0.003 0.000 1.139 9 R CA 1.819 57.916 56.100 -0.004 0.000 0.952 9 R CB -0.873 29.424 30.300 -0.005 0.000 0.854 9 R HN 0.394 nan 8.270 nan 0.000 0.436 10 A N 0.302 123.121 122.820 -0.001 0.000 1.927 10 A HA -0.224 4.096 4.320 0.000 0.000 0.220 10 A C 2.229 179.814 177.584 0.001 0.000 1.185 10 A CA 2.088 54.125 52.037 0.000 0.000 0.639 10 A CB -0.745 18.256 19.000 0.000 0.000 0.820 10 A HN 0.392 nan 8.150 nan 0.000 0.451 11 I N -0.944 119.626 120.570 0.001 0.000 2.286 11 I HA -0.261 3.909 4.170 0.000 0.000 0.245 11 I C 2.776 178.894 176.117 0.001 0.000 1.104 11 I CA 1.213 62.514 61.300 0.002 0.000 1.397 11 I CB -0.611 37.390 38.000 0.001 0.000 1.072 11 I HN 0.443 nan 8.210 nan 0.000 0.417 12 Q N 0.787 120.585 119.800 -0.002 0.000 1.985 12 Q HA -0.253 4.087 4.340 0.000 0.000 0.207 12 Q C 2.464 178.463 176.000 -0.003 0.000 0.996 12 Q CA 2.389 58.189 55.803 -0.006 0.000 0.851 12 Q CB -0.474 28.259 28.738 -0.009 0.000 0.921 12 Q HN 0.577 nan 8.270 nan 0.000 0.418 13 S N 0.638 116.338 115.700 -0.001 0.000 2.370 13 S HA -0.240 4.230 4.470 0.000 0.000 0.226 13 S C 1.962 176.569 174.600 0.010 0.000 1.033 13 S CA 1.405 59.607 58.200 0.004 0.000 1.011 13 S CB -0.232 62.970 63.200 0.002 0.000 0.852 13 S HN 0.300 nan 8.310 nan 0.000 0.457 14 E N 1.573 121.779 120.200 0.010 0.000 2.023 14 E HA -0.169 4.181 4.350 0.000 0.000 0.196 14 E C 2.115 178.727 176.600 0.020 0.000 1.003 14 E CA 1.275 57.683 56.400 0.014 0.000 0.809 14 E CB -0.373 29.333 29.700 0.010 0.000 0.755 14 E HN 0.368 nan 8.360 nan 0.000 0.449 15 K N 0.292 120.703 120.400 0.018 0.000 2.063 15 K HA -0.068 4.252 4.320 0.000 0.000 0.208 15 K C 2.044 178.669 176.600 0.042 0.000 1.048 15 K CA 1.121 57.424 56.287 0.026 0.000 0.928 15 K CB -0.602 31.907 32.500 0.015 0.000 0.713 15 K HN 0.189 nan 8.250 nan 0.000 0.442 16 A N 1.560 124.397 122.820 0.028 0.000 1.940 16 A HA -0.189 4.131 4.320 0.000 0.000 0.219 16 A C 2.213 179.847 177.584 0.084 0.000 1.176 16 A CA 1.433 53.493 52.037 0.038 0.000 0.631 16 A CB -0.447 18.557 19.000 0.007 0.000 0.814 16 A HN 0.201 nan 8.150 nan 0.000 0.446 17 R N 0.247 120.781 120.500 0.057 0.000 2.091 17 R HA -0.150 4.190 4.340 0.000 0.000 0.238 17 R C 1.936 178.272 176.300 0.060 0.000 1.136 17 R CA 2.053 58.184 56.100 0.053 0.000 0.959 17 R CB -0.385 29.934 30.300 0.032 0.000 0.856 17 R HN 0.578 nan 8.270 nan 0.000 0.437 18 K N -0.784 119.654 120.400 0.062 0.000 2.057 18 K HA -0.190 4.130 4.320 0.000 0.000 0.207 18 K C 2.235 178.876 176.600 0.069 0.000 1.049 18 K CA 1.507 57.827 56.287 0.054 0.000 0.931 18 K CB -0.393 32.136 32.500 0.050 0.000 0.714 18 K HN 0.365 nan 8.250 nan 0.000 0.440 19 H N 1.308 120.384 119.070 0.010 0.000 2.276 19 H HA -0.069 4.487 4.556 -0.000 0.000 0.301 19 H C 1.472 176.809 175.328 0.013 0.000 1.073 19 H CA 2.056 58.110 56.048 0.011 0.000 1.311 19 H CB -0.049 29.718 29.762 0.009 0.000 1.379 19 H HN 0.187 nan 8.280 nan 0.000 0.494 20 N N 0.645 119.440 118.700 0.158 0.000 2.094 20 N HA -0.176 4.564 4.740 0.000 0.000 0.191 20 N C 2.196 177.696 175.510 -0.016 0.000 1.023 20 N CA 1.733 54.831 53.050 0.080 0.000 0.857 20 N CB -0.279 38.274 38.487 0.109 0.000 1.013 20 N HN 0.432 nan 8.380 nan 0.000 0.426 21 A N 0.950 123.768 122.820 -0.003 0.000 1.859 21 A HA -0.287 4.033 4.320 0.000 0.000 0.218 21 A C 2.362 179.925 177.584 -0.034 0.000 1.209 21 A CA 2.673 54.704 52.037 -0.009 0.000 0.639 21 A CB -1.459 17.542 19.000 0.001 0.000 0.835 21 A HN 0.462 nan 8.150 nan 0.000 0.450 22 S N 0.055 115.717 115.700 -0.063 0.000 2.372 22 S HA -0.302 4.168 4.470 0.000 0.000 0.227 22 S C 1.980 176.533 174.600 -0.078 0.000 1.044 22 S CA 1.650 59.808 58.200 -0.070 0.000 1.050 22 S CB -0.654 62.488 63.200 -0.097 0.000 0.901 22 S HN 0.557 nan 8.310 nan 0.000 0.447 23 R N 1.457 121.867 120.500 -0.150 0.000 2.091 23 R HA 0.052 4.392 4.340 0.000 0.000 0.238 23 R C 2.535 178.816 176.300 -0.032 0.000 1.136 23 R CA 1.532 57.563 56.100 -0.115 0.000 0.959 23 R CB -1.024 29.180 30.300 -0.161 0.000 0.856 23 R HN 0.560 nan 8.270 nan 0.000 0.437 24 R N 0.471 120.961 120.500 -0.017 0.000 2.062 24 R HA -0.002 4.338 4.340 0.000 0.000 0.229 24 R C 2.374 178.691 176.300 0.030 0.000 1.128 24 R CA 1.477 57.586 56.100 0.016 0.000 0.960 24 R CB 0.002 30.313 30.300 0.018 0.000 0.855 24 R HN 0.155 nan 8.270 nan 0.000 0.432 25 S N 1.126 116.837 115.700 0.018 0.000 2.368 25 S HA -0.245 4.225 4.470 0.000 0.000 0.226 25 S C 1.825 176.457 174.600 0.053 0.000 1.044 25 S CA 1.757 59.972 58.200 0.026 0.000 1.062 25 S CB -0.329 62.878 63.200 0.012 0.000 0.931 25 S HN 0.367 nan 8.310 nan 0.000 0.440 26 M N 1.088 120.730 119.600 0.071 0.000 2.117 26 M HA -0.072 4.408 4.480 0.000 0.000 0.262 26 M C 2.110 178.559 176.300 0.249 0.000 1.065 26 M CA 1.696 57.092 55.300 0.160 0.000 1.114 26 M CB -0.770 31.922 32.600 0.153 0.000 1.361 26 M HN 0.415 nan 8.290 nan 0.000 0.408 27 M N 0.157 119.842 119.600 0.141 0.000 2.067 27 M HA -0.233 4.247 4.480 0.000 0.000 0.260 27 M C 2.071 178.455 176.300 0.139 0.000 1.069 27 M CA 1.661 57.037 55.300 0.127 0.000 1.117 27 M CB -0.428 32.212 32.600 0.065 0.000 1.334 27 M HN 0.258 nan 8.290 nan 0.000 0.407 28 R N 0.251 120.808 120.500 0.096 0.000 2.113 28 R HA -0.181 4.159 4.340 0.000 0.000 0.244 28 R C 2.239 178.576 176.300 0.063 0.000 1.142 28 R CA 2.343 58.482 56.100 0.065 0.000 0.953 28 R CB -1.784 28.543 30.300 0.044 0.000 0.860 28 R HN 0.656 nan 8.270 nan 0.000 0.438 29 T N -1.207 113.387 114.554 0.068 0.000 2.708 29 T HA -0.126 4.224 4.350 0.000 0.000 0.266 29 T C 2.027 176.731 174.700 0.007 0.000 1.037 29 T CA 1.132 63.242 62.100 0.016 0.000 1.146 29 T CB -0.642 68.197 68.868 -0.049 0.000 0.865 29 T HN 0.092 nan 8.240 nan 0.000 0.435 30 F N 1.514 121.464 119.950 0.000 0.000 2.202 30 F HA 0.116 4.643 4.527 0.000 0.000 0.301 30 F C 2.251 178.046 175.800 -0.008 0.000 1.082 30 F CA 0.929 58.925 58.000 -0.007 0.000 1.313 30 F CB -0.464 38.523 39.000 -0.022 0.000 1.024 30 F HN 0.139 nan 8.300 nan 0.000 0.495 31 I N -0.317 120.349 120.570 0.159 0.000 2.493 31 I HA -0.274 3.896 4.170 0.000 0.000 0.254 31 I C 2.027 178.198 176.117 0.090 0.000 1.160 31 I CA 1.251 62.585 61.300 0.056 0.000 1.445 31 I CB -0.418 37.542 38.000 -0.066 0.000 1.086 31 I HN 0.098 nan 8.210 nan 0.000 0.433 32 K N 1.131 121.611 120.400 0.132 0.000 2.103 32 K HA -0.082 4.238 4.320 0.000 0.000 0.204 32 K C 1.966 178.697 176.600 0.219 0.000 1.052 32 K CA 0.876 57.364 56.287 0.335 0.000 0.945 32 K CB -0.129 32.560 32.500 0.315 0.000 0.722 32 K HN 0.262 nan 8.250 nan 0.000 0.443 33 K N 0.908 121.342 120.400 0.056 0.000 2.173 33 K HA -0.158 4.162 4.320 0.000 0.000 0.207 33 K C 2.045 178.629 176.600 -0.026 0.000 1.046 33 K CA 1.454 57.718 56.287 -0.037 0.000 0.929 33 K CB -0.375 32.099 32.500 -0.044 0.000 0.720 33 K HN 0.002 nan 8.250 nan 0.000 0.453 34 V N 1.031 120.982 119.914 0.061 0.000 2.379 34 V HA -0.253 3.867 4.120 0.000 0.000 0.245 34 V C 2.294 178.429 176.094 0.069 0.000 1.044 34 V CA 1.721 64.076 62.300 0.093 0.000 1.036 34 V CB -0.814 31.108 31.823 0.166 0.000 0.664 34 V HN 0.323 nan 8.190 nan 0.000 0.453 35 Y N 2.073 122.385 120.300 0.019 0.000 2.181 35 Y HA -0.087 4.463 4.550 0.000 0.000 0.288 35 Y C 2.352 178.254 175.900 0.004 0.000 1.146 35 Y CA 1.392 59.496 58.100 0.007 0.000 1.164 35 Y CB -1.004 37.451 38.460 -0.009 0.000 0.982 35 Y HN 0.073 nan 8.280 nan 0.000 0.515 36 A N 1.600 123.798 122.820 -1.037 0.000 1.858 36 A HA -0.076 4.244 4.320 0.000 0.000 0.216 36 A C 2.531 179.895 177.584 -0.368 0.000 1.190 36 A CA 2.399 53.886 52.037 -0.916 0.000 0.617 36 A CB -1.597 17.000 19.000 -0.671 0.000 0.827 36 A HN 0.741 nan 8.150 nan 0.000 0.443 37 A N -0.319 122.370 122.820 -0.218 0.000 1.858 37 A HA -0.074 4.246 4.320 0.000 0.000 0.216 37 A C 2.123 179.662 177.584 -0.074 0.000 1.190 37 A CA 1.524 53.495 52.037 -0.109 0.000 0.617 37 A CB -0.619 18.349 19.000 -0.055 0.000 0.827 37 A HN 0.459 nan 8.150 nan 0.000 0.443 38 I N 0.153 120.695 120.570 -0.046 0.000 2.315 38 I HA -0.198 3.972 4.170 0.000 0.000 0.251 38 I C 2.264 178.372 176.117 -0.015 0.000 1.125 38 I CA 2.228 63.522 61.300 -0.011 0.000 1.392 38 I CB -0.489 37.530 38.000 0.031 0.000 1.065 38 I HN 0.579 nan 8.210 nan 0.000 0.424 39 E N 0.945 121.119 120.200 -0.043 0.000 2.190 39 E HA -0.036 4.314 4.350 0.000 0.000 0.191 39 E C 1.742 178.315 176.600 -0.044 0.000 0.978 39 E CA 0.828 57.214 56.400 -0.024 0.000 0.839 39 E CB 0.158 29.852 29.700 -0.009 0.000 0.787 39 E HN 0.409 nan 8.360 nan 0.000 0.473 40 A N 0.701 123.474 122.820 -0.079 0.000 2.261 40 A HA 0.258 4.578 4.320 0.000 0.000 0.208 40 A C 1.301 178.861 177.584 -0.041 0.000 1.223 40 A CA 0.789 52.788 52.037 -0.064 0.000 0.833 40 A CB -0.822 18.127 19.000 -0.085 0.000 0.830 40 A HN 0.340 nan 8.150 nan 0.000 0.483 41 G N -0.070 108.711 108.800 -0.031 0.000 2.351 41 G HA2 -0.195 3.765 3.960 0.000 0.000 0.297 41 G HA3 -0.195 3.765 3.960 0.000 0.000 0.297 41 G C -0.262 174.625 174.900 -0.023 0.000 1.054 41 G CA 0.420 45.507 45.100 -0.022 0.000 1.123 41 G HN 0.543 nan 8.290 nan 0.000 0.512 42 D N 0.390 120.775 120.400 -0.025 0.000 2.621 42 D HA 0.145 4.785 4.640 0.000 0.000 0.274 42 D C 1.776 178.065 176.300 -0.018 0.000 1.215 42 D CA -0.207 53.780 54.000 -0.022 0.000 0.810 42 D CB 0.106 40.890 40.800 -0.027 0.000 1.248 42 D HN 0.277 nan 8.370 nan 0.000 0.517 43 K N 0.937 121.326 120.400 -0.018 0.000 2.189 43 K HA -0.218 4.102 4.320 0.000 0.000 0.207 43 K C 1.237 177.828 176.600 -0.015 0.000 1.046 43 K CA 1.437 57.713 56.287 -0.020 0.000 0.928 43 K CB -0.634 31.852 32.500 -0.023 0.000 0.720 43 K HN 0.211 nan 8.250 nan 0.000 0.458 44 A N 1.838 124.652 122.820 -0.011 0.000 1.821 44 A HA 0.092 4.412 4.320 0.000 0.000 0.215 44 A C 2.640 180.227 177.584 0.005 0.000 1.214 44 A CA 2.448 54.483 52.037 -0.004 0.000 0.608 44 A CB -1.264 17.734 19.000 -0.004 0.000 0.862 44 A HN 0.522 nan 8.150 nan 0.000 0.448 45 A N -0.360 122.460 122.820 0.001 0.000 2.032 45 A HA 0.056 4.376 4.320 0.000 0.000 0.221 45 A C 2.430 180.025 177.584 0.020 0.000 1.165 45 A CA 2.422 54.463 52.037 0.006 0.000 0.645 45 A CB -1.028 17.965 19.000 -0.011 0.000 0.807 45 A HN 1.149 nan 8.150 nan 0.000 0.453 46 A N -1.336 121.494 122.820 0.015 0.000 1.858 46 A HA -0.190 4.130 4.320 0.000 0.000 0.216 46 A C 2.161 179.794 177.584 0.082 0.000 1.190 46 A CA 1.651 53.711 52.037 0.037 0.000 0.617 46 A CB -0.556 18.452 19.000 0.013 0.000 0.827 46 A HN 0.483 nan 8.150 nan 0.000 0.443 47 Q N -0.132 119.696 119.800 0.048 0.000 1.985 47 Q HA -0.269 4.071 4.340 0.000 0.000 0.207 47 Q C 2.131 178.217 176.000 0.143 0.000 0.996 47 Q CA 2.276 58.118 55.803 0.065 0.000 0.851 47 Q CB -0.536 28.212 28.738 0.016 0.000 0.921 47 Q HN 0.651 nan 8.270 nan 0.000 0.418 48 K N 0.790 121.247 120.400 0.094 0.000 2.030 48 K HA -0.224 4.096 4.320 0.000 0.000 0.222 48 K C 1.861 178.538 176.600 0.127 0.000 1.056 48 K CA 2.432 58.776 56.287 0.095 0.000 0.957 48 K CB -1.032 31.506 32.500 0.062 0.000 0.727 48 K HN 0.177 nan 8.250 nan 0.000 0.452 49 A N -0.359 122.536 122.820 0.126 0.000 1.940 49 A HA -0.130 4.190 4.320 0.000 0.000 0.219 49 A C 2.287 179.971 177.584 0.167 0.000 1.176 49 A CA 1.783 53.906 52.037 0.144 0.000 0.631 49 A CB -0.960 18.106 19.000 0.111 0.000 0.814 49 A HN 0.548 nan 8.150 nan 0.000 0.446 50 F N 1.613 121.594 119.950 0.050 0.000 2.075 50 F HA -0.212 4.315 4.527 -0.000 0.000 0.297 50 F C 1.771 177.592 175.800 0.035 0.000 1.113 50 F CA 2.273 60.299 58.000 0.043 0.000 1.218 50 F CB -0.462 38.556 39.000 0.031 0.000 0.984 50 F HN 0.290 nan 8.300 nan 0.000 0.472 51 N N 0.128 118.989 118.700 0.267 0.000 2.453 51 N HA -0.153 4.587 4.740 0.000 0.000 0.183 51 N C 1.570 177.081 175.510 0.001 0.000 1.041 51 N CA 1.141 54.270 53.050 0.132 0.000 0.900 51 N CB -0.306 38.278 38.487 0.162 0.000 0.961 51 N HN 0.539 nan 8.380 nan 0.000 0.443 52 E N 0.050 120.261 120.200 0.018 0.000 2.299 52 E HA -0.048 4.302 4.350 0.000 0.000 0.193 52 E C 1.628 178.158 176.600 -0.115 0.000 0.998 52 E CA 0.597 56.996 56.400 -0.001 0.000 0.851 52 E CB 0.151 29.929 29.700 0.130 0.000 0.795 52 E HN 0.522 nan 8.360 nan 0.000 0.492 53 M N -1.582 117.937 119.600 -0.136 0.000 2.491 53 M HA 0.183 4.663 4.480 0.000 0.000 0.259 53 M C 1.985 178.118 176.300 -0.278 0.000 1.163 53 M CA 0.365 55.548 55.300 -0.196 0.000 1.109 53 M CB 0.255 32.799 32.600 -0.093 0.000 1.353 53 M HN -0.143 nan 8.290 nan 0.000 0.500 54 Q N 2.003 121.567 119.800 -0.392 0.000 2.062 54 Q HA -0.145 4.195 4.340 0.000 0.000 0.209 54 Q C -0.674 175.205 176.000 -0.203 0.000 0.996 54 Q CA 2.706 58.282 55.803 -0.379 0.000 0.859 54 Q CB -1.078 27.464 28.738 -0.326 0.000 0.920 54 Q HN 0.430 nan 8.270 nan 0.000 0.415 55 P HA -0.132 nan 4.420 nan 0.000 0.219 55 P C 1.315 178.531 177.300 -0.140 0.000 1.150 55 P CA 1.205 64.228 63.100 -0.128 0.000 0.814 55 P CB -0.179 31.452 31.700 -0.116 0.000 0.787 56 I N 0.529 120.987 120.570 -0.187 0.000 2.127 56 I HA -0.213 3.957 4.170 0.000 0.000 0.241 56 I C 2.733 178.782 176.117 -0.114 0.000 1.075 56 I CA 1.783 62.969 61.300 -0.189 0.000 1.334 56 I CB -1.175 36.658 38.000 -0.279 0.000 1.040 56 I HN -0.120 nan 8.210 nan 0.000 0.405 57 V N -1.230 118.626 119.914 -0.097 0.000 2.270 57 V HA -0.233 3.887 4.120 0.000 0.000 0.245 57 V C 2.084 178.141 176.094 -0.062 0.000 1.043 57 V CA 1.959 64.232 62.300 -0.045 0.000 1.014 57 V CB -0.937 30.881 31.823 -0.009 0.000 0.645 57 V HN 0.293 nan 8.190 nan 0.000 0.447 58 D N 0.307 120.658 120.400 -0.081 0.000 2.123 58 D HA -0.203 4.437 4.640 0.000 0.000 0.196 58 D C 2.293 178.546 176.300 -0.079 0.000 0.992 58 D CA 2.152 56.104 54.000 -0.079 0.000 0.833 58 D CB -0.253 40.504 40.800 -0.073 0.000 0.954 58 D HN 0.563 nan 8.370 nan 0.000 0.455 59 R N 0.549 121.005 120.500 -0.074 0.000 2.075 59 R HA -0.146 4.194 4.340 0.000 0.000 0.230 59 R C 2.096 178.368 176.300 -0.047 0.000 1.140 59 R CA 1.229 57.293 56.100 -0.061 0.000 0.928 59 R CB -0.113 30.148 30.300 -0.063 0.000 0.834 59 R HN 0.011 nan 8.270 nan 0.000 0.429 60 Q N 0.261 120.037 119.800 -0.041 0.000 2.217 60 Q HA -0.205 4.135 4.340 0.000 0.000 0.209 60 Q C 1.991 177.986 176.000 -0.009 0.000 0.988 60 Q CA 1.947 57.742 55.803 -0.014 0.000 0.878 60 Q CB -0.501 28.232 28.738 -0.009 0.000 0.909 60 Q HN 0.527 nan 8.270 nan 0.000 0.424 61 A N 0.882 123.671 122.820 -0.051 0.000 1.855 61 A HA -0.067 4.253 4.320 0.000 0.000 0.215 61 A C 2.375 179.853 177.584 -0.177 0.000 1.191 61 A CA 2.084 54.059 52.037 -0.104 0.000 0.613 61 A CB -0.888 18.016 19.000 -0.160 0.000 0.829 61 A HN 0.383 nan 8.150 nan 0.000 0.442 62 A N -0.887 121.839 122.820 -0.156 0.000 1.917 62 A HA -0.144 4.176 4.320 0.000 0.000 0.219 62 A C 1.578 179.171 177.584 0.015 0.000 1.182 62 A CA 1.693 53.657 52.037 -0.122 0.000 0.633 62 A CB -0.262 18.694 19.000 -0.074 0.000 0.819 62 A HN 0.247 nan 8.150 nan 0.000 0.448 63 K N 0.207 120.629 120.400 0.036 0.000 3.141 63 K HA 0.334 4.654 4.320 0.000 0.000 0.248 63 K C 1.100 177.766 176.600 0.110 0.000 1.282 63 K CA 0.543 56.874 56.287 0.073 0.000 1.251 63 K CB -0.795 31.736 32.500 0.051 0.000 1.533 63 K HN 0.617 nan 8.250 nan 0.000 0.409 64 G N 1.127 110.049 108.800 0.203 0.000 2.565 64 G HA2 -0.430 3.530 3.960 0.000 0.000 0.295 64 G HA3 -0.430 3.530 3.960 0.000 0.000 0.295 64 G C 0.625 175.606 174.900 0.136 0.000 1.165 64 G CA 0.260 45.462 45.100 0.171 0.000 0.977 64 G HN 0.403 nan 8.290 nan 0.000 0.546 65 L N -1.743 119.531 121.223 0.086 0.000 3.958 65 L HA -0.335 4.005 4.340 0.000 0.000 0.053 65 L C 2.343 179.253 176.870 0.066 0.000 3.934 65 L CA 3.919 58.800 54.840 0.069 0.000 1.110 65 L CB -1.466 40.631 42.059 0.063 0.000 3.272 65 L HN 0.997 nan 8.230 nan 0.000 0.796 66 I N -1.339 119.270 120.570 0.064 0.000 2.188 66 I HA 0.015 4.185 4.170 0.000 0.000 0.237 66 I C 1.466 177.645 176.117 0.103 0.000 1.073 66 I CA 1.800 63.127 61.300 0.047 0.000 1.359 66 I CB -0.401 37.603 38.000 0.008 0.000 1.083 66 I HN 0.627 nan 8.210 nan 0.000 0.412 67 H N 1.440 120.493 119.070 -0.027 0.000 1.848 67 H HA -0.258 4.298 4.556 -0.000 0.000 0.165 67 H C 0.353 175.658 175.328 -0.038 0.000 1.506 67 H CA 1.139 57.171 56.048 -0.027 0.000 1.728 67 H CB -0.095 29.657 29.762 -0.017 0.000 2.014 67 H HN 0.199 nan 8.280 nan 0.000 0.908 68 K N -1.415 119.138 120.400 0.256 0.000 1.550 68 K HA -0.195 4.125 4.320 0.000 0.000 0.655 68 K C 1.077 177.672 176.600 -0.007 0.000 1.846 68 K CA 1.121 57.499 56.287 0.152 0.000 1.076 68 K CB -1.339 31.234 32.500 0.123 0.000 1.876 68 K HN 0.838 nan 8.250 nan 0.000 0.594 69 N N 1.620 120.316 118.700 -0.007 0.000 2.515 69 N HA -0.073 4.667 4.740 0.000 0.000 0.191 69 N C 1.426 176.895 175.510 -0.069 0.000 1.182 69 N CA 0.819 53.849 53.050 -0.033 0.000 0.879 69 N CB 0.039 38.517 38.487 -0.014 0.000 0.984 69 N HN 0.426 nan 8.380 nan 0.000 0.453 70 K N 1.582 121.924 120.400 -0.097 0.000 2.009 70 K HA -0.099 4.221 4.320 0.000 0.000 0.210 70 K C 1.973 178.370 176.600 -0.339 0.000 1.049 70 K CA 1.506 57.667 56.287 -0.209 0.000 0.929 70 K CB -0.112 32.271 32.500 -0.195 0.000 0.714 70 K HN 0.118 nan 8.250 nan 0.000 0.440 71 A N 0.935 123.622 122.820 -0.222 0.000 1.933 71 A HA -0.072 4.248 4.320 0.000 0.000 0.218 71 A C 2.340 179.894 177.584 -0.050 0.000 1.175 71 A CA 1.814 53.767 52.037 -0.140 0.000 0.628 71 A CB -0.843 18.112 19.000 -0.076 0.000 0.814 71 A HN 0.528 nan 8.150 nan 0.000 0.444 72 A N 1.017 123.807 122.820 -0.051 0.000 1.883 72 A HA -0.227 4.093 4.320 0.000 0.000 0.217 72 A C 2.224 179.829 177.584 0.035 0.000 1.186 72 A CA 2.057 54.092 52.037 -0.004 0.000 0.624 72 A CB -0.559 18.433 19.000 -0.014 0.000 0.822 72 A HN 0.741 nan 8.150 nan 0.000 0.444 73 R N -1.483 119.024 120.500 0.012 0.000 2.090 73 R HA -0.079 4.261 4.340 0.000 0.000 0.228 73 R C 2.024 178.410 176.300 0.145 0.000 1.110 73 R CA 1.519 57.652 56.100 0.055 0.000 0.973 73 R CB -1.029 29.285 30.300 0.024 0.000 0.869 73 R HN 0.696 nan 8.270 nan 0.000 0.440 74 H N 0.975 120.071 119.070 0.043 0.000 2.292 74 H HA -0.163 4.393 4.556 0.000 0.000 0.292 74 H C 1.820 177.213 175.328 0.108 0.000 1.100 74 H CA 2.001 58.081 56.048 0.055 0.000 1.238 74 H CB 0.081 29.857 29.762 0.022 0.000 1.355 74 H HN 0.260 nan 8.280 nan 0.000 0.484 75 K N 0.366 120.919 120.400 0.255 0.000 2.026 75 K HA -0.124 4.196 4.320 0.000 0.000 0.208 75 K C 2.485 179.273 176.600 0.313 0.000 1.048 75 K CA 0.967 57.458 56.287 0.339 0.000 0.929 75 K CB -0.176 32.473 32.500 0.250 0.000 0.713 75 K HN 0.238 nan 8.250 nan 0.000 0.439 76 A N 2.057 124.990 122.820 0.189 0.000 1.915 76 A HA -0.338 3.982 4.320 0.000 0.000 0.220 76 A C 1.753 179.400 177.584 0.106 0.000 1.198 76 A CA 2.511 54.621 52.037 0.123 0.000 0.647 76 A CB -1.002 18.050 19.000 0.087 0.000 0.825 76 A HN 0.502 nan 8.150 nan 0.000 0.456 77 N N 0.189 118.965 118.700 0.126 0.000 2.132 77 N HA 0.024 4.764 4.740 0.000 0.000 0.187 77 N C 1.498 177.067 175.510 0.098 0.000 1.038 77 N CA 1.255 54.364 53.050 0.098 0.000 0.846 77 N CB -0.509 38.038 38.487 0.101 0.000 1.012 77 N HN 0.380 nan 8.380 nan 0.000 0.429 78 L N 0.546 121.864 121.223 0.158 0.000 2.270 78 L HA -0.195 4.145 4.340 0.000 0.000 0.217 78 L C 1.760 178.648 176.870 0.030 0.000 1.107 78 L CA 1.099 56.041 54.840 0.170 0.000 0.772 78 L CB -0.730 41.545 42.059 0.360 0.000 0.902 78 L HN 0.381 nan 8.230 nan 0.000 0.439 79 T N -0.710 113.835 114.554 -0.014 0.000 2.866 79 T HA 0.027 4.377 4.350 0.000 0.000 0.250 79 T C 1.987 176.626 174.700 -0.101 0.000 1.033 79 T CA 0.911 62.891 62.100 -0.201 0.000 1.145 79 T CB -0.115 68.653 68.868 -0.166 0.000 0.866 79 T HN 0.397 nan 8.240 nan 0.000 0.434 80 A N 1.364 124.166 122.820 -0.030 0.000 2.131 80 A HA -0.138 4.182 4.320 0.000 0.000 0.220 80 A C 2.186 179.760 177.584 -0.017 0.000 1.158 80 A CA 1.284 53.311 52.037 -0.017 0.000 0.665 80 A CB -0.486 18.519 19.000 0.008 0.000 0.795 80 A HN 0.543 nan 8.150 nan 0.000 0.460 81 Q N -0.942 118.850 119.800 -0.013 0.000 2.226 81 Q HA 0.020 4.360 4.340 0.000 0.000 0.199 81 Q C 1.781 177.766 176.000 -0.025 0.000 0.945 81 Q CA 1.062 56.862 55.803 -0.006 0.000 0.861 81 Q CB -0.263 28.487 28.738 0.019 0.000 0.953 81 Q HN 0.859 nan 8.270 nan 0.000 0.490 82 I N -0.783 119.755 120.570 -0.053 0.000 3.241 82 I HA -0.077 4.093 4.170 0.000 0.000 0.280 82 I C 1.179 177.252 176.117 -0.073 0.000 1.320 82 I CA 0.839 62.096 61.300 -0.071 0.000 1.413 82 I CB -0.306 37.619 38.000 -0.126 0.000 1.060 82 I HN -0.048 nan 8.210 nan 0.000 0.500 83 N N 2.003 120.665 118.700 -0.064 0.000 2.251 83 N HA -0.001 4.739 4.740 0.000 0.000 0.181 83 N C 0.089 175.579 175.510 -0.034 0.000 1.019 83 N CA 0.960 53.978 53.050 -0.053 0.000 0.862 83 N CB 0.012 38.471 38.487 -0.047 0.000 0.992 83 N HN 0.433 nan 8.380 nan 0.000 0.429 84 K N 0.901 121.286 120.400 -0.025 0.000 2.521 84 K HA 0.380 4.700 4.320 0.000 0.000 0.248 84 K C 0.421 177.013 176.600 -0.013 0.000 0.978 84 K CA -0.179 56.098 56.287 -0.016 0.000 0.947 84 K CB 1.179 33.672 32.500 -0.011 0.000 1.165 84 K HN 0.087 nan 8.250 nan 0.000 0.445 85 L N -2.299 118.916 121.223 -0.014 0.000 2.325 85 L HA 0.561 4.901 4.340 0.000 0.000 0.266 85 L C -0.066 176.797 176.870 -0.012 0.000 1.134 85 L CA -0.406 54.427 54.840 -0.011 0.000 1.406 85 L CB 0.116 42.168 42.059 -0.012 0.000 2.633 85 L HN 0.351 nan 8.230 nan 0.000 0.537 86 A N 0.000 122.811 122.820 -0.015 0.000 2.254 86 A HA 0.000 4.320 4.320 0.000 0.000 0.244 86 A CA 0.000 52.029 52.037 -0.014 0.000 0.836 86 A CB 0.000 18.991 19.000 -0.015 0.000 0.831 86 A HN 0.000 nan 8.150 nan 0.000 0.486