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 2qbd_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 1.870 122.440 120.570 -0.001 0.000 2.886 3 I HA 0.004 4.174 4.170 0.000 0.000 0.293 3 I C 0.285 176.401 176.117 -0.001 0.000 1.157 3 I CA 0.743 62.043 61.300 -0.001 0.000 1.472 3 I CB -0.395 37.604 38.000 -0.001 0.000 1.492 3 I HN 0.164 nan 8.210 nan 0.000 0.652 4 K N 3.918 124.318 120.400 -0.001 0.000 2.592 4 K HA 0.090 4.411 4.320 0.000 0.000 0.265 4 K C 0.728 177.327 176.600 -0.002 0.000 1.006 4 K CA -0.107 56.179 56.287 -0.002 0.000 0.907 4 K CB 1.875 34.374 32.500 -0.002 0.000 1.309 4 K HN 0.518 nan 8.250 nan 0.000 0.452 5 S N 1.336 117.034 115.700 -0.002 0.000 2.409 5 S HA -0.292 4.179 4.470 0.000 0.000 0.237 5 S C 1.702 176.300 174.600 -0.003 0.000 1.060 5 S CA 1.734 59.933 58.200 -0.002 0.000 1.052 5 S CB -0.310 62.889 63.200 -0.003 0.000 0.871 5 S HN 0.620 nan 8.310 nan 0.000 0.465 6 A N 2.006 124.824 122.820 -0.003 0.000 2.272 6 A HA -0.044 4.276 4.320 0.000 0.000 0.213 6 A C 2.046 179.628 177.584 -0.003 0.000 1.183 6 A CA 1.476 53.511 52.037 -0.003 0.000 0.719 6 A CB -0.834 18.164 19.000 -0.004 0.000 0.771 6 A HN 0.720 nan 8.150 nan 0.000 0.484 7 K N 0.739 121.138 120.400 -0.002 0.000 2.160 7 K HA -0.246 4.074 4.320 0.000 0.000 0.206 7 K C 1.950 178.549 176.600 -0.002 0.000 1.047 7 K CA 1.858 58.144 56.287 -0.002 0.000 0.930 7 K CB -0.246 32.253 32.500 -0.001 0.000 0.720 7 K HN 0.490 nan 8.250 nan 0.000 0.450 8 K N 0.708 121.106 120.400 -0.003 0.000 2.113 8 K HA -0.243 4.078 4.320 0.000 0.000 0.208 8 K C 2.197 178.795 176.600 -0.004 0.000 1.047 8 K CA 1.606 57.892 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 0.010 nan 8.250 nan 0.000 0.446 9 R N 0.488 120.985 120.500 -0.004 0.000 2.096 9 R HA -0.139 4.201 4.340 0.000 0.000 0.240 9 R C 2.083 178.382 176.300 -0.003 0.000 1.139 9 R CA 1.830 57.927 56.100 -0.004 0.000 0.952 9 R CB -0.879 29.418 30.300 -0.005 0.000 0.854 9 R HN 0.389 nan 8.270 nan 0.000 0.436 10 A N 0.327 123.146 122.820 -0.002 0.000 1.927 10 A HA -0.227 4.093 4.320 0.000 0.000 0.220 10 A C 2.234 179.819 177.584 0.001 0.000 1.185 10 A CA 2.103 54.140 52.037 0.000 0.000 0.639 10 A CB -0.761 18.240 19.000 0.000 0.000 0.820 10 A HN 0.395 nan 8.150 nan 0.000 0.451 11 I N -0.957 119.613 120.570 0.001 0.000 2.286 11 I HA -0.261 3.909 4.170 0.000 0.000 0.245 11 I C 2.776 178.893 176.117 0.001 0.000 1.104 11 I CA 1.215 62.516 61.300 0.002 0.000 1.397 11 I CB -0.613 37.388 38.000 0.001 0.000 1.072 11 I HN 0.448 nan 8.210 nan 0.000 0.417 12 Q N 0.785 120.584 119.800 -0.002 0.000 1.985 12 Q HA -0.252 4.088 4.340 0.000 0.000 0.207 12 Q C 2.466 178.464 176.000 -0.003 0.000 0.996 12 Q CA 2.393 58.192 55.803 -0.006 0.000 0.851 12 Q CB -0.465 28.267 28.738 -0.009 0.000 0.921 12 Q HN 0.575 nan 8.270 nan 0.000 0.418 13 S N 0.633 116.332 115.700 -0.001 0.000 2.370 13 S HA -0.241 4.229 4.470 0.000 0.000 0.226 13 S C 1.959 176.565 174.600 0.010 0.000 1.033 13 S CA 1.405 59.606 58.200 0.003 0.000 1.011 13 S CB -0.234 62.967 63.200 0.002 0.000 0.852 13 S HN 0.302 nan 8.310 nan 0.000 0.457 14 E N 1.574 121.780 120.200 0.009 0.000 2.023 14 E HA -0.172 4.178 4.350 0.000 0.000 0.196 14 E C 2.116 178.728 176.600 0.020 0.000 1.003 14 E CA 1.283 57.691 56.400 0.013 0.000 0.809 14 E CB -0.376 29.330 29.700 0.010 0.000 0.755 14 E HN 0.368 nan 8.360 nan 0.000 0.449 15 K N 0.287 120.697 120.400 0.018 0.000 2.063 15 K HA -0.073 4.248 4.320 0.000 0.000 0.208 15 K C 2.046 178.671 176.600 0.042 0.000 1.048 15 K CA 1.121 57.424 56.287 0.026 0.000 0.928 15 K CB -0.599 31.910 32.500 0.015 0.000 0.713 15 K HN 0.192 nan 8.250 nan 0.000 0.442 16 A N 1.573 124.409 122.820 0.028 0.000 1.940 16 A HA -0.192 4.128 4.320 0.000 0.000 0.219 16 A C 2.220 179.854 177.584 0.084 0.000 1.176 16 A CA 1.448 53.507 52.037 0.037 0.000 0.631 16 A CB -0.452 18.551 19.000 0.005 0.000 0.814 16 A HN 0.205 nan 8.150 nan 0.000 0.446 17 R N 0.243 120.777 120.500 0.057 0.000 2.091 17 R HA -0.159 4.181 4.340 0.000 0.000 0.238 17 R C 1.966 178.302 176.300 0.061 0.000 1.136 17 R CA 2.091 58.222 56.100 0.053 0.000 0.959 17 R CB -0.406 29.914 30.300 0.033 0.000 0.856 17 R HN 0.576 nan 8.270 nan 0.000 0.437 18 K N -0.749 119.688 120.400 0.062 0.000 2.063 18 K HA -0.201 4.120 4.320 0.000 0.000 0.208 18 K C 2.248 178.890 176.600 0.069 0.000 1.048 18 K CA 1.599 57.919 56.287 0.054 0.000 0.928 18 K CB -0.415 32.115 32.500 0.050 0.000 0.713 18 K HN 0.374 nan 8.250 nan 0.000 0.442 19 H N 1.296 120.372 119.070 0.010 0.000 2.276 19 H HA -0.075 4.481 4.556 0.000 0.000 0.301 19 H C 1.492 176.828 175.328 0.014 0.000 1.073 19 H CA 2.093 58.147 56.048 0.011 0.000 1.311 19 H CB -0.076 29.692 29.762 0.009 0.000 1.379 19 H HN 0.195 nan 8.280 nan 0.000 0.494 20 N N 0.634 119.433 118.700 0.166 0.000 2.094 20 N HA -0.179 4.561 4.740 0.000 0.000 0.191 20 N C 2.193 177.696 175.510 -0.013 0.000 1.023 20 N CA 1.741 54.843 53.050 0.087 0.000 0.857 20 N CB -0.277 38.276 38.487 0.110 0.000 1.013 20 N HN 0.434 nan 8.380 nan 0.000 0.426 21 A N 0.951 123.770 122.820 -0.002 0.000 1.852 21 A HA -0.284 4.036 4.320 0.000 0.000 0.217 21 A C 2.362 179.926 177.584 -0.034 0.000 1.215 21 A CA 2.661 54.693 52.037 -0.008 0.000 0.641 21 A CB -1.468 17.533 19.000 0.002 0.000 0.838 21 A HN 0.459 nan 8.150 nan 0.000 0.450 22 S N 0.061 115.723 115.700 -0.063 0.000 2.372 22 S HA -0.307 4.164 4.470 0.000 0.000 0.227 22 S C 1.981 176.535 174.600 -0.078 0.000 1.044 22 S CA 1.686 59.844 58.200 -0.070 0.000 1.050 22 S CB -0.656 62.485 63.200 -0.098 0.000 0.901 22 S HN 0.556 nan 8.310 nan 0.000 0.447 23 R N 1.438 121.848 120.500 -0.149 0.000 2.091 23 R HA 0.059 4.400 4.340 0.000 0.000 0.238 23 R C 2.542 178.824 176.300 -0.030 0.000 1.136 23 R CA 1.524 57.557 56.100 -0.113 0.000 0.959 23 R CB -1.033 29.173 30.300 -0.156 0.000 0.856 23 R HN 0.563 nan 8.270 nan 0.000 0.437 24 R N 0.469 120.960 120.500 -0.016 0.000 2.062 24 R HA -0.001 4.339 4.340 0.000 0.000 0.229 24 R C 2.368 178.686 176.300 0.031 0.000 1.128 24 R CA 1.475 57.585 56.100 0.017 0.000 0.960 24 R CB 0.003 30.314 30.300 0.019 0.000 0.855 24 R HN 0.154 nan 8.270 nan 0.000 0.432 25 S N 1.114 116.826 115.700 0.019 0.000 2.368 25 S HA -0.245 4.226 4.470 0.000 0.000 0.226 25 S C 1.824 176.456 174.600 0.054 0.000 1.044 25 S CA 1.746 59.962 58.200 0.026 0.000 1.062 25 S CB -0.325 62.882 63.200 0.012 0.000 0.931 25 S HN 0.364 nan 8.310 nan 0.000 0.440 26 M N 1.058 120.701 119.600 0.071 0.000 2.117 26 M HA -0.076 4.404 4.480 0.000 0.000 0.262 26 M C 2.117 178.567 176.300 0.250 0.000 1.065 26 M CA 1.691 57.088 55.300 0.161 0.000 1.114 26 M CB -0.752 31.941 32.600 0.155 0.000 1.361 26 M HN 0.410 nan 8.290 nan 0.000 0.408 27 M N 0.153 119.839 119.600 0.143 0.000 2.067 27 M HA -0.237 4.243 4.480 0.000 0.000 0.260 27 M C 2.074 178.459 176.300 0.142 0.000 1.069 27 M CA 1.671 57.049 55.300 0.130 0.000 1.117 27 M CB -0.432 32.208 32.600 0.068 0.000 1.334 27 M HN 0.258 nan 8.290 nan 0.000 0.407 28 R N 0.248 120.807 120.500 0.099 0.000 2.113 28 R HA -0.183 4.157 4.340 0.000 0.000 0.244 28 R C 2.233 178.573 176.300 0.066 0.000 1.142 28 R CA 2.354 58.496 56.100 0.068 0.000 0.953 28 R CB -1.817 28.511 30.300 0.046 0.000 0.860 28 R HN 0.655 nan 8.270 nan 0.000 0.438 29 T N -1.125 113.470 114.554 0.068 0.000 2.674 29 T HA -0.134 4.216 4.350 0.000 0.000 0.265 29 T C 2.035 176.741 174.700 0.009 0.000 1.039 29 T CA 1.182 63.291 62.100 0.016 0.000 1.150 29 T CB -0.670 68.168 68.868 -0.051 0.000 0.864 29 T HN 0.096 nan 8.240 nan 0.000 0.427 30 F N 1.535 121.486 119.950 0.002 0.000 2.161 30 F HA 0.094 4.621 4.527 0.000 0.000 0.300 30 F C 2.270 178.067 175.800 -0.006 0.000 1.089 30 F CA 0.969 58.966 58.000 -0.005 0.000 1.282 30 F CB -0.478 38.510 39.000 -0.020 0.000 1.010 30 F HN 0.140 nan 8.300 nan 0.000 0.485 31 I N -0.284 120.384 120.570 0.163 0.000 2.394 31 I HA -0.282 3.888 4.170 0.000 0.000 0.251 31 I C 2.040 178.213 176.117 0.093 0.000 1.136 31 I CA 1.280 62.617 61.300 0.060 0.000 1.425 31 I CB -0.431 37.534 38.000 -0.058 0.000 1.079 31 I HN 0.100 nan 8.210 nan 0.000 0.425 32 K N 1.132 121.613 120.400 0.135 0.000 2.103 32 K HA -0.090 4.230 4.320 0.000 0.000 0.204 32 K C 1.959 178.691 176.600 0.221 0.000 1.052 32 K CA 0.892 57.382 56.287 0.337 0.000 0.945 32 K CB -0.137 32.553 32.500 0.316 0.000 0.722 32 K HN 0.275 nan 8.250 nan 0.000 0.443 33 K N 0.900 121.335 120.400 0.059 0.000 2.228 33 K HA -0.150 4.170 4.320 0.000 0.000 0.205 33 K C 2.036 178.622 176.600 -0.024 0.000 1.045 33 K CA 1.397 57.664 56.287 -0.034 0.000 0.931 33 K CB -0.339 32.138 32.500 -0.040 0.000 0.727 33 K HN 0.003 nan 8.250 nan 0.000 0.458 34 V N 1.010 120.962 119.914 0.063 0.000 2.379 34 V HA -0.250 3.870 4.120 0.000 0.000 0.245 34 V C 2.285 178.421 176.094 0.069 0.000 1.044 34 V CA 1.679 64.035 62.300 0.094 0.000 1.036 34 V CB -0.800 31.122 31.823 0.167 0.000 0.664 34 V HN 0.320 nan 8.190 nan 0.000 0.453 35 Y N 2.087 122.398 120.300 0.019 0.000 2.181 35 Y HA -0.088 4.462 4.550 0.000 0.000 0.288 35 Y C 2.360 178.263 175.900 0.004 0.000 1.146 35 Y CA 1.405 59.510 58.100 0.007 0.000 1.164 35 Y CB -1.024 37.430 38.460 -0.009 0.000 0.982 35 Y HN 0.071 nan 8.280 nan 0.000 0.515 36 A N 1.601 123.784 122.820 -1.062 0.000 1.877 36 A HA -0.086 4.234 4.320 0.000 0.000 0.216 36 A C 2.529 179.890 177.584 -0.372 0.000 1.186 36 A CA 2.434 53.913 52.037 -0.931 0.000 0.620 36 A CB -1.599 16.991 19.000 -0.683 0.000 0.822 36 A HN 0.747 nan 8.150 nan 0.000 0.443 37 A N -0.337 122.350 122.820 -0.221 0.000 1.858 37 A HA -0.068 4.252 4.320 0.000 0.000 0.216 37 A C 2.124 179.663 177.584 -0.075 0.000 1.190 37 A CA 1.512 53.483 52.037 -0.110 0.000 0.617 37 A CB -0.609 18.358 19.000 -0.055 0.000 0.827 37 A HN 0.458 nan 8.150 nan 0.000 0.443 38 I N 0.165 120.706 120.570 -0.047 0.000 2.315 38 I HA -0.198 3.972 4.170 0.000 0.000 0.251 38 I C 2.271 178.379 176.117 -0.015 0.000 1.125 38 I CA 2.231 63.524 61.300 -0.011 0.000 1.392 38 I CB -0.492 37.527 38.000 0.031 0.000 1.065 38 I HN 0.580 nan 8.210 nan 0.000 0.424 39 E N 0.953 121.128 120.200 -0.043 0.000 2.190 39 E HA -0.039 4.311 4.350 0.000 0.000 0.191 39 E C 1.751 178.325 176.600 -0.044 0.000 0.978 39 E CA 0.837 57.223 56.400 -0.023 0.000 0.839 39 E CB 0.150 29.848 29.700 -0.004 0.000 0.787 39 E HN 0.409 nan 8.360 nan 0.000 0.473 40 A N 0.709 123.481 122.820 -0.079 0.000 2.252 40 A HA 0.251 4.571 4.320 0.000 0.000 0.207 40 A C 1.308 178.867 177.584 -0.041 0.000 1.194 40 A CA 0.803 52.802 52.037 -0.064 0.000 0.809 40 A CB -0.828 18.121 19.000 -0.085 0.000 0.814 40 A HN 0.345 nan 8.150 nan 0.000 0.482 41 G N -0.090 108.692 108.800 -0.031 0.000 2.351 41 G HA2 -0.193 3.767 3.960 0.000 0.000 0.297 41 G HA3 -0.193 3.767 3.960 0.000 0.000 0.297 41 G C -0.264 174.622 174.900 -0.023 0.000 1.054 41 G CA 0.417 45.504 45.100 -0.022 0.000 1.123 41 G HN 0.542 nan 8.290 nan 0.000 0.512 42 D N 0.401 120.786 120.400 -0.026 0.000 2.621 42 D HA 0.143 4.784 4.640 0.000 0.000 0.274 42 D C 1.776 178.065 176.300 -0.019 0.000 1.215 42 D CA -0.203 53.783 54.000 -0.022 0.000 0.810 42 D CB 0.101 40.885 40.800 -0.027 0.000 1.248 42 D HN 0.280 nan 8.370 nan 0.000 0.517 43 K N 0.908 121.297 120.400 -0.018 0.000 2.189 43 K HA -0.217 4.103 4.320 0.000 0.000 0.207 43 K C 1.231 177.822 176.600 -0.016 0.000 1.046 43 K CA 1.434 57.708 56.287 -0.020 0.000 0.928 43 K CB -0.613 31.873 32.500 -0.024 0.000 0.720 43 K HN 0.211 nan 8.250 nan 0.000 0.458 44 A N 1.827 124.640 122.820 -0.011 0.000 1.825 44 A HA 0.098 4.419 4.320 0.000 0.000 0.214 44 A C 2.638 180.225 177.584 0.005 0.000 1.206 44 A CA 2.412 54.446 52.037 -0.004 0.000 0.609 44 A CB -1.251 17.747 19.000 -0.004 0.000 0.851 44 A HN 0.518 nan 8.150 nan 0.000 0.445 45 A N -0.344 122.477 122.820 0.001 0.000 1.986 45 A HA 0.058 4.378 4.320 0.000 0.000 0.220 45 A C 2.432 180.028 177.584 0.020 0.000 1.171 45 A CA 2.420 54.460 52.037 0.005 0.000 0.640 45 A CB -1.029 17.964 19.000 -0.011 0.000 0.811 45 A HN 1.143 nan 8.150 nan 0.000 0.451 46 A N -1.326 121.503 122.820 0.015 0.000 1.858 46 A HA -0.192 4.128 4.320 0.000 0.000 0.216 46 A C 2.160 179.793 177.584 0.082 0.000 1.190 46 A CA 1.653 53.712 52.037 0.036 0.000 0.617 46 A CB -0.561 18.447 19.000 0.012 0.000 0.827 46 A HN 0.484 nan 8.150 nan 0.000 0.443 47 Q N -0.137 119.691 119.800 0.047 0.000 2.014 47 Q HA -0.270 4.070 4.340 0.000 0.000 0.207 47 Q C 2.130 178.216 176.000 0.143 0.000 0.993 47 Q CA 2.277 58.120 55.803 0.065 0.000 0.850 47 Q CB -0.535 28.213 28.738 0.016 0.000 0.916 47 Q HN 0.652 nan 8.270 nan 0.000 0.417 48 K N 0.792 121.249 120.400 0.094 0.000 2.030 48 K HA -0.224 4.096 4.320 0.000 0.000 0.222 48 K C 1.862 178.538 176.600 0.127 0.000 1.056 48 K CA 2.437 58.781 56.287 0.095 0.000 0.957 48 K CB -1.033 31.504 32.500 0.062 0.000 0.727 48 K HN 0.176 nan 8.250 nan 0.000 0.452 49 A N -0.360 122.536 122.820 0.126 0.000 1.940 49 A HA -0.129 4.191 4.320 0.000 0.000 0.219 49 A C 2.287 179.970 177.584 0.166 0.000 1.176 49 A CA 1.779 53.903 52.037 0.144 0.000 0.631 49 A CB -0.961 18.107 19.000 0.113 0.000 0.814 49 A HN 0.548 nan 8.150 nan 0.000 0.446 50 F N 1.620 121.599 119.950 0.049 0.000 2.075 50 F HA -0.218 4.309 4.527 0.000 0.000 0.297 50 F C 1.775 177.595 175.800 0.034 0.000 1.113 50 F CA 2.291 60.316 58.000 0.042 0.000 1.218 50 F CB -0.459 38.559 39.000 0.029 0.000 0.984 50 F HN 0.292 nan 8.300 nan 0.000 0.472 51 N N 0.113 118.968 118.700 0.259 0.000 2.453 51 N HA -0.151 4.589 4.740 0.000 0.000 0.183 51 N C 1.570 177.077 175.510 -0.004 0.000 1.041 51 N CA 1.133 54.257 53.050 0.124 0.000 0.900 51 N CB -0.305 38.277 38.487 0.159 0.000 0.961 51 N HN 0.537 nan 8.380 nan 0.000 0.443 52 E N 0.054 120.262 120.200 0.013 0.000 2.299 52 E HA -0.051 4.299 4.350 0.000 0.000 0.193 52 E C 1.630 178.156 176.600 -0.122 0.000 0.998 52 E CA 0.611 57.006 56.400 -0.007 0.000 0.851 52 E CB 0.150 29.924 29.700 0.122 0.000 0.795 52 E HN 0.521 nan 8.360 nan 0.000 0.492 53 M N -1.589 117.927 119.600 -0.140 0.000 2.491 53 M HA 0.182 4.663 4.480 0.000 0.000 0.259 53 M C 1.974 178.108 176.300 -0.277 0.000 1.163 53 M CA 0.373 55.555 55.300 -0.197 0.000 1.109 53 M CB 0.267 32.812 32.600 -0.092 0.000 1.353 53 M HN -0.143 nan 8.290 nan 0.000 0.500 54 Q N 1.980 121.546 119.800 -0.389 0.000 2.062 54 Q HA -0.143 4.197 4.340 0.000 0.000 0.209 54 Q C -0.676 175.201 176.000 -0.204 0.000 0.996 54 Q CA 2.689 58.265 55.803 -0.379 0.000 0.859 54 Q CB -1.075 27.462 28.738 -0.334 0.000 0.920 54 Q HN 0.433 nan 8.270 nan 0.000 0.415 55 P HA -0.133 nan 4.420 nan 0.000 0.219 55 P C 1.309 178.525 177.300 -0.140 0.000 1.150 55 P CA 1.206 64.228 63.100 -0.129 0.000 0.814 55 P CB -0.174 31.456 31.700 -0.117 0.000 0.787 56 I N 0.555 121.014 120.570 -0.186 0.000 2.127 56 I HA -0.214 3.956 4.170 0.000 0.000 0.241 56 I C 2.743 178.793 176.117 -0.112 0.000 1.075 56 I CA 1.777 62.965 61.300 -0.186 0.000 1.334 56 I CB -1.193 36.643 38.000 -0.273 0.000 1.040 56 I HN -0.123 nan 8.210 nan 0.000 0.405 57 V N -1.196 118.661 119.914 -0.096 0.000 2.261 57 V HA -0.240 3.881 4.120 0.000 0.000 0.246 57 V C 2.074 178.131 176.094 -0.063 0.000 1.047 57 V CA 1.991 64.264 62.300 -0.045 0.000 1.015 57 V CB -0.942 30.875 31.823 -0.010 0.000 0.642 57 V HN 0.301 nan 8.190 nan 0.000 0.446 58 D N 0.268 120.619 120.400 -0.081 0.000 2.123 58 D HA -0.200 4.441 4.640 0.000 0.000 0.196 58 D C 2.293 178.545 176.300 -0.079 0.000 0.992 58 D CA 2.119 56.072 54.000 -0.080 0.000 0.833 58 D CB -0.240 40.516 40.800 -0.074 0.000 0.954 58 D HN 0.570 nan 8.370 nan 0.000 0.455 59 R N 0.550 121.005 120.500 -0.074 0.000 2.064 59 R HA -0.136 4.204 4.340 0.000 0.000 0.228 59 R C 2.084 178.356 176.300 -0.047 0.000 1.144 59 R CA 1.160 57.224 56.100 -0.061 0.000 0.932 59 R CB -0.097 30.165 30.300 -0.063 0.000 0.833 59 R HN 0.001 nan 8.270 nan 0.000 0.429 60 Q N 0.283 120.059 119.800 -0.041 0.000 2.217 60 Q HA -0.199 4.141 4.340 0.000 0.000 0.209 60 Q C 1.970 177.965 176.000 -0.009 0.000 0.988 60 Q CA 1.914 57.709 55.803 -0.014 0.000 0.878 60 Q CB -0.469 28.264 28.738 -0.008 0.000 0.909 60 Q HN 0.519 nan 8.270 nan 0.000 0.424 61 A N 0.872 123.661 122.820 -0.051 0.000 1.855 61 A HA -0.053 4.267 4.320 0.000 0.000 0.215 61 A C 2.375 179.853 177.584 -0.175 0.000 1.191 61 A CA 2.029 54.004 52.037 -0.104 0.000 0.613 61 A CB -0.900 18.003 19.000 -0.162 0.000 0.829 61 A HN 0.378 nan 8.150 nan 0.000 0.442 62 A N -0.851 121.874 122.820 -0.159 0.000 1.917 62 A HA -0.153 4.167 4.320 0.000 0.000 0.219 62 A C 1.574 179.167 177.584 0.016 0.000 1.182 62 A CA 1.736 53.699 52.037 -0.123 0.000 0.633 62 A CB -0.278 18.677 19.000 -0.074 0.000 0.819 62 A HN 0.245 nan 8.150 nan 0.000 0.448 63 K N 0.200 120.622 120.400 0.036 0.000 3.141 63 K HA 0.333 4.654 4.320 0.000 0.000 0.248 63 K C 1.110 177.776 176.600 0.110 0.000 1.282 63 K CA 0.548 56.879 56.287 0.073 0.000 1.251 63 K CB -0.828 31.702 32.500 0.051 0.000 1.533 63 K HN 0.625 nan 8.250 nan 0.000 0.409 64 G N 1.111 110.034 108.800 0.205 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 0.627 175.609 174.900 0.136 0.000 1.165 64 G CA 0.258 45.460 45.100 0.171 0.000 0.977 64 G HN 0.403 nan 8.290 nan 0.000 0.546 65 L N -1.734 119.540 121.223 0.086 0.000 3.958 65 L HA -0.336 4.004 4.340 0.000 0.000 0.053 65 L C 2.348 179.258 176.870 0.066 0.000 3.934 65 L CA 3.919 58.800 54.840 0.068 0.000 1.110 65 L CB -1.458 40.639 42.059 0.063 0.000 3.272 65 L HN 0.994 nan 8.230 nan 0.000 0.796 66 I N -1.326 119.282 120.570 0.063 0.000 2.188 66 I HA 0.012 4.182 4.170 0.000 0.000 0.237 66 I C 1.471 177.649 176.117 0.102 0.000 1.073 66 I CA 1.802 63.129 61.300 0.045 0.000 1.359 66 I CB -0.411 37.592 38.000 0.005 0.000 1.083 66 I HN 0.626 nan 8.210 nan 0.000 0.412 67 H N 1.424 120.477 119.070 -0.028 0.000 1.848 67 H HA -0.259 4.297 4.556 0.000 0.000 0.165 67 H C 0.372 175.677 175.328 -0.038 0.000 1.506 67 H CA 1.148 57.180 56.048 -0.027 0.000 1.728 67 H CB -0.096 29.656 29.762 -0.017 0.000 2.014 67 H HN 0.197 nan 8.280 nan 0.000 0.908 68 K N -1.428 119.126 120.400 0.258 0.000 1.550 68 K HA -0.196 4.125 4.320 0.000 0.000 0.655 68 K C 1.083 177.680 176.600 -0.006 0.000 1.846 68 K CA 1.128 57.506 56.287 0.152 0.000 1.076 68 K CB -1.343 31.230 32.500 0.122 0.000 1.876 68 K HN 0.837 nan 8.250 nan 0.000 0.594 69 N N 1.621 120.317 118.700 -0.006 0.000 2.521 69 N HA -0.072 4.668 4.740 0.000 0.000 0.188 69 N C 1.434 176.904 175.510 -0.067 0.000 1.146 69 N CA 0.805 53.836 53.050 -0.032 0.000 0.893 69 N CB 0.043 38.522 38.487 -0.013 0.000 0.975 69 N HN 0.420 nan 8.380 nan 0.000 0.451 70 K N 1.607 121.950 120.400 -0.095 0.000 2.009 70 K HA -0.108 4.213 4.320 0.000 0.000 0.210 70 K C 1.983 178.386 176.600 -0.329 0.000 1.049 70 K CA 1.539 57.702 56.287 -0.206 0.000 0.929 70 K CB -0.118 32.265 32.500 -0.195 0.000 0.714 70 K HN 0.116 nan 8.250 nan 0.000 0.440 71 A N 0.949 123.638 122.820 -0.218 0.000 1.902 71 A HA -0.089 4.231 4.320 0.000 0.000 0.217 71 A C 2.346 179.902 177.584 -0.047 0.000 1.181 71 A CA 1.879 53.834 52.037 -0.137 0.000 0.623 71 A CB -0.880 18.075 19.000 -0.076 0.000 0.818 71 A HN 0.535 nan 8.150 nan 0.000 0.443 72 A N 1.007 123.798 122.820 -0.048 0.000 1.883 72 A HA -0.235 4.085 4.320 0.000 0.000 0.217 72 A C 2.225 179.831 177.584 0.036 0.000 1.186 72 A CA 2.121 54.157 52.037 -0.003 0.000 0.624 72 A CB -0.576 18.416 19.000 -0.013 0.000 0.822 72 A HN 0.744 nan 8.150 nan 0.000 0.444 73 R N -1.483 119.027 120.500 0.015 0.000 2.075 73 R HA -0.088 4.252 4.340 0.000 0.000 0.232 73 R C 2.034 178.422 176.300 0.147 0.000 1.126 73 R CA 1.548 57.682 56.100 0.058 0.000 0.963 73 R CB -1.042 29.274 30.300 0.027 0.000 0.858 73 R HN 0.701 nan 8.270 nan 0.000 0.435 74 H N 0.940 120.036 119.070 0.042 0.000 2.292 74 H HA -0.164 4.392 4.556 0.000 0.000 0.292 74 H C 1.821 177.213 175.328 0.107 0.000 1.100 74 H CA 1.988 58.068 56.048 0.054 0.000 1.238 74 H CB 0.083 29.858 29.762 0.023 0.000 1.355 74 H HN 0.265 nan 8.280 nan 0.000 0.484 75 K N 0.348 120.899 120.400 0.251 0.000 2.026 75 K HA -0.120 4.200 4.320 0.000 0.000 0.208 75 K C 2.488 179.273 176.600 0.309 0.000 1.048 75 K CA 0.956 57.440 56.287 0.329 0.000 0.929 75 K CB -0.172 32.471 32.500 0.238 0.000 0.713 75 K HN 0.235 nan 8.250 nan 0.000 0.439 76 A N 2.064 124.997 122.820 0.187 0.000 1.915 76 A HA -0.340 3.980 4.320 0.000 0.000 0.220 76 A C 1.753 179.401 177.584 0.106 0.000 1.198 76 A CA 2.517 54.628 52.037 0.123 0.000 0.647 76 A CB -1.018 18.034 19.000 0.087 0.000 0.825 76 A HN 0.497 nan 8.150 nan 0.000 0.456 77 N N 0.213 118.988 118.700 0.125 0.000 2.124 77 N HA 0.016 4.756 4.740 0.000 0.000 0.188 77 N C 1.500 177.067 175.510 0.096 0.000 1.045 77 N CA 1.283 54.391 53.050 0.097 0.000 0.846 77 N CB -0.529 38.018 38.487 0.099 0.000 1.020 77 N HN 0.376 nan 8.380 nan 0.000 0.432 78 L N 0.537 121.853 121.223 0.155 0.000 2.270 78 L HA -0.211 4.129 4.340 0.000 0.000 0.217 78 L C 1.794 178.682 176.870 0.029 0.000 1.107 78 L CA 1.113 56.053 54.840 0.167 0.000 0.772 78 L CB -0.757 41.514 42.059 0.353 0.000 0.902 78 L HN 0.385 nan 8.230 nan 0.000 0.439 79 T N -0.719 113.828 114.554 -0.012 0.000 2.814 79 T HA 0.025 4.375 4.350 0.000 0.000 0.254 79 T C 1.987 176.626 174.700 -0.103 0.000 1.037 79 T CA 0.922 62.901 62.100 -0.201 0.000 1.143 79 T CB -0.119 68.652 68.868 -0.160 0.000 0.866 79 T HN 0.402 nan 8.240 nan 0.000 0.431 80 A N 1.347 124.149 122.820 -0.030 0.000 2.131 80 A HA -0.142 4.178 4.320 0.000 0.000 0.220 80 A C 2.184 179.757 177.584 -0.018 0.000 1.158 80 A CA 1.308 53.334 52.037 -0.017 0.000 0.665 80 A CB -0.489 18.515 19.000 0.008 0.000 0.795 80 A HN 0.545 nan 8.150 nan 0.000 0.460 81 Q N -0.948 118.843 119.800 -0.015 0.000 2.226 81 Q HA 0.018 4.358 4.340 0.000 0.000 0.199 81 Q C 1.771 177.755 176.000 -0.027 0.000 0.945 81 Q CA 1.061 56.859 55.803 -0.007 0.000 0.861 81 Q CB -0.263 28.485 28.738 0.018 0.000 0.953 81 Q HN 0.858 nan 8.270 nan 0.000 0.490 82 I N -0.767 119.769 120.570 -0.056 0.000 3.241 82 I HA -0.078 4.093 4.170 0.000 0.000 0.280 82 I C 1.154 177.225 176.117 -0.076 0.000 1.320 82 I CA 0.838 62.094 61.300 -0.074 0.000 1.413 82 I CB -0.314 37.607 38.000 -0.131 0.000 1.060 82 I HN -0.045 nan 8.210 nan 0.000 0.500 83 N N 1.994 120.655 118.700 -0.065 0.000 2.251 83 N HA 0.004 4.744 4.740 0.000 0.000 0.181 83 N C 0.088 175.577 175.510 -0.035 0.000 1.019 83 N CA 0.944 53.962 53.050 -0.054 0.000 0.862 83 N CB 0.023 38.481 38.487 -0.048 0.000 0.992 83 N HN 0.428 nan 8.380 nan 0.000 0.429 84 K N 0.932 121.316 120.400 -0.026 0.000 2.521 84 K HA 0.380 4.701 4.320 0.000 0.000 0.248 84 K C 0.426 177.018 176.600 -0.013 0.000 0.978 84 K CA -0.178 56.099 56.287 -0.017 0.000 0.947 84 K CB 1.159 33.652 32.500 -0.011 0.000 1.165 84 K HN 0.088 nan 8.250 nan 0.000 0.445 85 L N -2.326 118.889 121.223 -0.015 0.000 2.325 85 L HA 0.562 4.902 4.340 0.000 0.000 0.266 85 L C -0.045 176.818 176.870 -0.012 0.000 1.134 85 L CA -0.411 54.422 54.840 -0.012 0.000 1.406 85 L CB 0.105 42.157 42.059 -0.012 0.000 2.633 85 L HN 0.343 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