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 2qbh_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 0.000 175.509 175.510 -0.001 0.000 1.280 2 N CA 0.000 53.050 53.050 -0.001 0.000 0.885 2 N CB 0.000 38.486 38.487 -0.001 0.000 1.341 3 I N 1.484 122.053 120.570 -0.001 0.000 2.948 3 I HA 0.059 4.229 4.170 0.000 0.000 0.284 3 I C 0.761 176.877 176.117 -0.002 0.000 1.181 3 I CA 0.695 61.995 61.300 -0.001 0.000 1.372 3 I CB -0.521 37.478 38.000 -0.001 0.000 1.443 3 I HN 0.328 nan 8.210 nan 0.000 0.554 4 K N 3.599 123.998 120.400 -0.002 0.000 2.991 4 K HA 0.025 4.346 4.320 0.000 0.000 0.309 4 K C 0.565 177.164 176.600 -0.003 0.000 1.122 4 K CA 0.184 56.469 56.287 -0.002 0.000 0.879 4 K CB 1.125 33.624 32.500 -0.002 0.000 1.418 4 K HN 0.409 nan 8.250 nan 0.000 0.369 5 S N 0.639 116.338 115.700 -0.003 0.000 2.440 5 S HA -0.149 4.321 4.470 0.000 0.000 0.238 5 S C 1.697 176.295 174.600 -0.004 0.000 1.010 5 S CA 1.917 60.115 58.200 -0.003 0.000 0.972 5 S CB -0.193 63.005 63.200 -0.004 0.000 0.774 5 S HN 0.617 nan 8.310 nan 0.000 0.501 6 A N 1.765 124.583 122.820 -0.004 0.000 2.032 6 A HA -0.162 4.158 4.320 0.000 0.000 0.221 6 A C 2.142 179.724 177.584 -0.003 0.000 1.165 6 A CA 1.881 53.916 52.037 -0.004 0.000 0.645 6 A CB -0.899 18.099 19.000 -0.003 0.000 0.807 6 A HN 0.687 nan 8.150 nan 0.000 0.453 7 K N -0.200 120.198 120.400 -0.003 0.000 2.052 7 K HA -0.293 4.027 4.320 0.000 0.000 0.215 7 K C 2.181 178.779 176.600 -0.003 0.000 1.053 7 K CA 2.296 58.581 56.287 -0.002 0.000 0.934 7 K CB -0.202 32.297 32.500 -0.002 0.000 0.717 7 K HN 0.545 nan 8.250 nan 0.000 0.450 8 K N 0.232 120.630 120.400 -0.003 0.000 2.057 8 K HA -0.195 4.125 4.320 0.000 0.000 0.206 8 K C 2.207 178.804 176.600 -0.005 0.000 1.050 8 K CA 1.324 57.608 56.287 -0.004 0.000 0.935 8 K CB -0.080 32.417 32.500 -0.005 0.000 0.715 8 K HN -0.054 nan 8.250 nan 0.000 0.439 9 R N 0.718 121.215 120.500 -0.005 0.000 2.083 9 R HA -0.093 4.247 4.340 0.000 0.000 0.237 9 R C 2.052 178.350 176.300 -0.004 0.000 1.137 9 R CA 1.870 57.967 56.100 -0.006 0.000 0.951 9 R CB -0.894 29.403 30.300 -0.006 0.000 0.851 9 R HN 0.363 nan 8.270 nan 0.000 0.434 10 A N 0.290 123.108 122.820 -0.003 0.000 1.917 10 A HA -0.188 4.133 4.320 0.000 0.000 0.219 10 A C 2.264 179.848 177.584 -0.000 0.000 1.182 10 A CA 2.006 54.042 52.037 -0.001 0.000 0.633 10 A CB -0.703 18.296 19.000 -0.001 0.000 0.819 10 A HN 0.391 nan 8.150 nan 0.000 0.448 11 I N -1.112 119.457 120.570 -0.001 0.000 2.353 11 I HA -0.231 3.939 4.170 0.000 0.000 0.248 11 I C 2.740 178.856 176.117 -0.001 0.000 1.119 11 I CA 1.475 62.775 61.300 0.000 0.000 1.417 11 I CB -0.435 37.565 38.000 -0.001 0.000 1.078 11 I HN 0.514 nan 8.210 nan 0.000 0.421 12 Q N 0.636 120.434 119.800 -0.004 0.000 2.096 12 Q HA -0.247 4.093 4.340 0.000 0.000 0.204 12 Q C 2.331 178.328 176.000 -0.005 0.000 0.982 12 Q CA 2.243 58.042 55.803 -0.007 0.000 0.850 12 Q CB -0.020 28.712 28.738 -0.010 0.000 0.901 12 Q HN 0.416 nan 8.270 nan 0.000 0.422 13 S N -0.148 115.551 115.700 -0.002 0.000 2.357 13 S HA -0.163 4.307 4.470 0.000 0.000 0.221 13 S C 1.855 176.460 174.600 0.007 0.000 1.031 13 S CA 1.092 59.292 58.200 0.001 0.000 0.982 13 S CB -0.354 62.845 63.200 -0.000 0.000 0.853 13 S HN 0.453 nan 8.310 nan 0.000 0.458 14 E N 1.372 121.576 120.200 0.007 0.000 2.033 14 E HA -0.197 4.154 4.350 0.000 0.000 0.199 14 E C 2.079 178.689 176.600 0.018 0.000 1.011 14 E CA 1.265 57.672 56.400 0.011 0.000 0.815 14 E CB -0.341 29.364 29.700 0.009 0.000 0.755 14 E HN 0.281 nan 8.360 nan 0.000 0.451 15 K N 0.193 120.602 120.400 0.015 0.000 2.063 15 K HA -0.107 4.213 4.320 0.000 0.000 0.208 15 K C 2.069 178.690 176.600 0.035 0.000 1.048 15 K CA 1.159 57.459 56.287 0.021 0.000 0.928 15 K CB -0.601 31.904 32.500 0.010 0.000 0.713 15 K HN 0.201 nan 8.250 nan 0.000 0.442 16 A N 1.832 124.666 122.820 0.024 0.000 1.940 16 A HA -0.208 4.113 4.320 0.000 0.000 0.219 16 A C 2.222 179.853 177.584 0.077 0.000 1.176 16 A CA 1.602 53.660 52.037 0.036 0.000 0.631 16 A CB -0.490 18.516 19.000 0.010 0.000 0.814 16 A HN 0.241 nan 8.150 nan 0.000 0.446 17 R N 0.370 120.900 120.500 0.051 0.000 2.097 17 R HA -0.206 4.135 4.340 0.000 0.000 0.236 17 R C 1.948 178.281 176.300 0.056 0.000 1.135 17 R CA 2.317 58.445 56.100 0.047 0.000 0.934 17 R CB -0.609 29.708 30.300 0.028 0.000 0.846 17 R HN 0.552 nan 8.270 nan 0.000 0.431 18 K N -0.533 119.900 120.400 0.055 0.000 2.059 18 K HA -0.243 4.077 4.320 0.000 0.000 0.212 18 K C 2.304 178.942 176.600 0.064 0.000 1.050 18 K CA 1.984 58.301 56.287 0.051 0.000 0.927 18 K CB -0.530 32.000 32.500 0.050 0.000 0.714 18 K HN 0.443 nan 8.250 nan 0.000 0.447 19 H N 0.926 119.999 119.070 0.006 0.000 2.321 19 H HA -0.101 4.455 4.556 0.000 0.000 0.300 19 H C 1.653 176.985 175.328 0.007 0.000 1.087 19 H CA 2.033 58.084 56.048 0.006 0.000 1.319 19 H CB 0.108 29.872 29.762 0.003 0.000 1.379 19 H HN 0.196 nan 8.280 nan 0.000 0.501 20 N N 0.524 119.268 118.700 0.072 0.000 2.036 20 N HA -0.158 4.582 4.740 0.000 0.000 0.195 20 N C 2.179 177.665 175.510 -0.040 0.000 1.037 20 N CA 1.844 54.904 53.050 0.016 0.000 0.855 20 N CB -0.496 38.023 38.487 0.053 0.000 1.033 20 N HN 0.423 nan 8.380 nan 0.000 0.423 21 A N 0.708 123.518 122.820 -0.017 0.000 1.859 21 A HA -0.276 4.044 4.320 0.000 0.000 0.218 21 A C 2.360 179.922 177.584 -0.037 0.000 1.209 21 A CA 2.893 54.921 52.037 -0.015 0.000 0.639 21 A CB -1.560 17.440 19.000 -0.001 0.000 0.835 21 A HN 0.474 nan 8.150 nan 0.000 0.450 22 S N -0.083 115.582 115.700 -0.059 0.000 2.378 22 S HA -0.319 4.151 4.470 0.000 0.000 0.229 22 S C 2.032 176.579 174.600 -0.088 0.000 1.052 22 S CA 1.785 59.945 58.200 -0.068 0.000 1.084 22 S CB -0.645 62.502 63.200 -0.089 0.000 0.950 22 S HN 0.547 nan 8.310 nan 0.000 0.440 23 R N 1.338 121.735 120.500 -0.172 0.000 2.091 23 R HA 0.060 4.400 4.340 0.000 0.000 0.238 23 R C 2.625 178.888 176.300 -0.063 0.000 1.136 23 R CA 1.565 57.574 56.100 -0.152 0.000 0.959 23 R CB -1.089 29.073 30.300 -0.231 0.000 0.856 23 R HN 0.610 nan 8.270 nan 0.000 0.437 24 R N 0.818 121.293 120.500 -0.041 0.000 2.070 24 R HA -0.102 4.238 4.340 0.000 0.000 0.232 24 R C 2.294 178.609 176.300 0.025 0.000 1.138 24 R CA 2.055 58.155 56.100 0.001 0.000 0.936 24 R CB -0.108 30.196 30.300 0.007 0.000 0.839 24 R HN 0.191 nan 8.270 nan 0.000 0.429 25 S N 1.326 117.039 115.700 0.021 0.000 2.378 25 S HA -0.287 4.183 4.470 0.000 0.000 0.229 25 S C 1.885 176.531 174.600 0.077 0.000 1.052 25 S CA 1.805 60.029 58.200 0.040 0.000 1.084 25 S CB -0.503 62.713 63.200 0.027 0.000 0.950 25 S HN 0.396 nan 8.310 nan 0.000 0.440 26 M N 1.415 121.064 119.600 0.081 0.000 2.065 26 M HA -0.100 4.380 4.480 0.000 0.000 0.259 26 M C 2.198 178.641 176.300 0.239 0.000 1.069 26 M CA 1.836 57.238 55.300 0.171 0.000 1.110 26 M CB -0.847 31.818 32.600 0.108 0.000 1.328 26 M HN 0.430 nan 8.290 nan 0.000 0.405 27 M N -0.038 119.618 119.600 0.093 0.000 2.108 27 M HA -0.257 4.223 4.480 0.000 0.000 0.261 27 M C 2.051 178.445 176.300 0.157 0.000 1.066 27 M CA 1.668 57.011 55.300 0.071 0.000 1.107 27 M CB -0.427 32.188 32.600 0.025 0.000 1.356 27 M HN 0.289 nan 8.290 nan 0.000 0.406 28 R N 0.179 120.758 120.500 0.131 0.000 2.082 28 R HA -0.162 4.178 4.340 0.000 0.000 0.234 28 R C 2.257 178.633 176.300 0.126 0.000 1.136 28 R CA 2.397 58.566 56.100 0.116 0.000 0.935 28 R CB -1.707 28.641 30.300 0.081 0.000 0.842 28 R HN 0.634 nan 8.270 nan 0.000 0.430 29 T N -0.658 113.976 114.554 0.134 0.000 2.699 29 T HA -0.183 4.167 4.350 0.000 0.000 0.268 29 T C 1.985 176.735 174.700 0.082 0.000 1.036 29 T CA 1.481 63.633 62.100 0.086 0.000 1.147 29 T CB -0.621 68.273 68.868 0.043 0.000 0.862 29 T HN 0.073 nan 8.240 nan 0.000 0.446 30 F N 1.622 121.585 119.950 0.021 0.000 2.202 30 F HA 0.132 4.659 4.527 0.000 0.000 0.301 30 F C 2.267 178.086 175.800 0.032 0.000 1.082 30 F CA 0.661 58.674 58.000 0.022 0.000 1.313 30 F CB -0.530 38.479 39.000 0.014 0.000 1.024 30 F HN 0.183 nan 8.300 nan 0.000 0.495 31 I N -0.537 120.157 120.570 0.206 0.000 2.315 31 I HA -0.261 3.909 4.170 0.000 0.000 0.248 31 I C 2.189 178.361 176.117 0.091 0.000 1.117 31 I CA 1.230 62.596 61.300 0.110 0.000 1.404 31 I CB -0.529 37.478 38.000 0.011 0.000 1.071 31 I HN 0.020 nan 8.210 nan 0.000 0.419 32 K N 1.299 121.752 120.400 0.089 0.000 2.097 32 K HA -0.153 4.167 4.320 0.000 0.000 0.206 32 K C 2.076 178.772 176.600 0.161 0.000 1.049 32 K CA 1.279 57.647 56.287 0.134 0.000 0.933 32 K CB -0.073 32.488 32.500 0.103 0.000 0.717 32 K HN 0.277 nan 8.250 nan 0.000 0.442 33 K N 0.499 120.940 120.400 0.069 0.000 2.152 33 K HA -0.126 4.194 4.320 0.000 0.000 0.206 33 K C 1.939 178.561 176.600 0.036 0.000 1.048 33 K CA 1.295 57.594 56.287 0.019 0.000 0.933 33 K CB -0.130 32.347 32.500 -0.038 0.000 0.721 33 K HN -0.031 nan 8.250 nan 0.000 0.447 34 V N 0.842 120.809 119.914 0.088 0.000 2.407 34 V HA -0.269 3.851 4.120 0.000 0.000 0.248 34 V C 2.130 178.272 176.094 0.080 0.000 1.055 34 V CA 1.700 64.060 62.300 0.099 0.000 1.049 34 V CB -0.715 31.201 31.823 0.154 0.000 0.662 34 V HN 0.307 nan 8.190 nan 0.000 0.455 35 Y N 1.865 122.161 120.300 -0.006 0.000 2.130 35 Y HA -0.062 4.488 4.550 0.000 0.000 0.287 35 Y C 2.426 178.316 175.900 -0.016 0.000 1.124 35 Y CA 1.375 59.464 58.100 -0.018 0.000 1.118 35 Y CB -0.979 37.467 38.460 -0.023 0.000 0.994 35 Y HN 0.084 nan 8.280 nan 0.000 0.497 36 A N 1.723 124.224 122.820 -0.532 0.000 1.869 36 A HA -0.294 4.026 4.320 0.000 0.000 0.218 36 A C 2.531 179.899 177.584 -0.359 0.000 1.203 36 A CA 3.116 54.801 52.037 -0.586 0.000 0.638 36 A CB -1.823 17.039 19.000 -0.231 0.000 0.831 36 A HN 0.829 nan 8.150 nan 0.000 0.450 37 A N -0.684 122.023 122.820 -0.188 0.000 1.948 37 A HA -0.129 4.191 4.320 0.000 0.000 0.220 37 A C 2.095 179.604 177.584 -0.125 0.000 1.177 37 A CA 1.809 53.775 52.037 -0.119 0.000 0.636 37 A CB -0.533 18.433 19.000 -0.057 0.000 0.815 37 A HN 0.466 nan 8.150 nan 0.000 0.449 38 I N -0.177 120.312 120.570 -0.134 0.000 2.163 38 I HA -0.173 3.997 4.170 0.000 0.000 0.240 38 I C 2.547 178.588 176.117 -0.127 0.000 1.081 38 I CA 1.765 63.006 61.300 -0.099 0.000 1.353 38 I CB -1.093 36.880 38.000 -0.044 0.000 1.054 38 I HN 0.511 nan 8.210 nan 0.000 0.407 39 E N 1.162 121.216 120.200 -0.244 0.000 2.150 39 E HA -0.134 4.216 4.350 0.000 0.000 0.193 39 E C 1.889 178.389 176.600 -0.167 0.000 0.985 39 E CA 1.165 57.435 56.400 -0.217 0.000 0.814 39 E CB 0.214 29.669 29.700 -0.407 0.000 0.752 39 E HN 0.387 nan 8.360 nan 0.000 0.466 40 A N 0.423 123.130 122.820 -0.187 0.000 2.238 40 A HA 0.266 4.586 4.320 0.000 0.000 0.208 40 A C 1.094 178.628 177.584 -0.083 0.000 1.177 40 A CA 0.852 52.815 52.037 -0.124 0.000 0.804 40 A CB -0.417 18.507 19.000 -0.126 0.000 0.823 40 A HN 0.290 nan 8.150 nan 0.000 0.482 41 G N -0.129 108.624 108.800 -0.079 0.000 2.587 41 G HA2 -0.062 3.898 3.960 0.000 0.000 0.245 41 G HA3 -0.062 3.898 3.960 0.000 0.000 0.245 41 G C -0.545 174.327 174.900 -0.047 0.000 0.959 41 G CA 0.273 45.340 45.100 -0.054 0.000 1.268 41 G HN 0.549 nan 8.290 nan 0.000 0.448 42 D N 2.315 122.688 120.400 -0.045 0.000 2.881 42 D HA 0.055 4.695 4.640 0.000 0.000 0.238 42 D C 1.626 177.910 176.300 -0.026 0.000 1.368 42 D CA -0.194 53.785 54.000 -0.034 0.000 0.871 42 D CB 0.059 40.837 40.800 -0.037 0.000 1.516 42 D HN 0.410 nan 8.370 nan 0.000 0.544 43 K N 0.724 121.110 120.400 -0.023 0.000 2.362 43 K HA -0.129 4.191 4.320 0.000 0.000 0.202 43 K C 1.245 177.842 176.600 -0.005 0.000 1.045 43 K CA 1.123 57.400 56.287 -0.018 0.000 0.936 43 K CB -0.511 31.979 32.500 -0.017 0.000 0.747 43 K HN 0.220 nan 8.250 nan 0.000 0.467 44 A N 1.854 124.672 122.820 -0.004 0.000 1.826 44 A HA 0.146 4.467 4.320 0.000 0.000 0.214 44 A C 2.590 180.182 177.584 0.013 0.000 1.212 44 A CA 2.035 54.075 52.037 0.005 0.000 0.605 44 A CB -1.098 17.902 19.000 0.000 0.000 0.861 44 A HN 0.455 nan 8.150 nan 0.000 0.447 45 A N -0.308 122.515 122.820 0.004 0.000 2.019 45 A HA 0.190 4.510 4.320 0.000 0.000 0.219 45 A C 2.392 179.992 177.584 0.026 0.000 1.164 45 A CA 2.031 54.074 52.037 0.010 0.000 0.644 45 A CB -1.029 17.966 19.000 -0.008 0.000 0.805 45 A HN 1.040 nan 8.150 nan 0.000 0.449 46 A N -0.117 122.713 122.820 0.016 0.000 1.836 46 A HA -0.276 4.044 4.320 0.000 0.000 0.215 46 A C 2.050 179.685 177.584 0.084 0.000 1.214 46 A CA 1.781 53.834 52.037 0.026 0.000 0.636 46 A CB -0.985 18.008 19.000 -0.012 0.000 0.847 46 A HN 0.603 nan 8.150 nan 0.000 0.451 47 Q N -0.536 119.308 119.800 0.074 0.000 2.156 47 Q HA -0.318 4.022 4.340 0.000 0.000 0.211 47 Q C 2.152 178.269 176.000 0.195 0.000 0.995 47 Q CA 2.147 58.040 55.803 0.150 0.000 0.877 47 Q CB -0.371 28.426 28.738 0.098 0.000 0.920 47 Q HN 0.728 nan 8.270 nan 0.000 0.416 48 K N 0.847 121.317 120.400 0.116 0.000 1.969 48 K HA -0.166 4.154 4.320 0.000 0.000 0.216 48 K C 2.040 178.707 176.600 0.112 0.000 1.048 48 K CA 1.531 57.873 56.287 0.093 0.000 0.948 48 K CB -0.367 32.167 32.500 0.057 0.000 0.726 48 K HN 0.182 nan 8.250 nan 0.000 0.442 49 A N 0.036 122.923 122.820 0.111 0.000 2.186 49 A HA -0.145 4.176 4.320 0.000 0.000 0.219 49 A C 1.961 179.658 177.584 0.188 0.000 1.159 49 A CA 1.295 53.406 52.037 0.124 0.000 0.680 49 A CB -0.882 18.172 19.000 0.090 0.000 0.787 49 A HN 0.597 nan 8.150 nan 0.000 0.467 50 F N 2.010 121.987 119.950 0.045 0.000 2.118 50 F HA -0.191 4.336 4.527 0.000 0.000 0.293 50 F C 2.044 177.872 175.800 0.048 0.000 1.102 50 F CA 1.663 59.690 58.000 0.044 0.000 1.247 50 F CB -0.188 38.830 39.000 0.030 0.000 1.017 50 F HN 0.423 nan 8.300 nan 0.000 0.475 51 N N 0.529 119.123 118.700 -0.177 0.000 2.453 51 N HA -0.224 4.516 4.740 0.000 0.000 0.183 51 N C 1.455 176.878 175.510 -0.145 0.000 1.041 51 N CA 1.156 54.043 53.050 -0.272 0.000 0.900 51 N CB -0.932 37.497 38.487 -0.097 0.000 0.961 51 N HN 0.666 nan 8.380 nan 0.000 0.443 52 E N 1.131 121.312 120.200 -0.030 0.000 2.150 52 E HA -0.257 4.093 4.350 0.000 0.000 0.193 52 E C 1.677 178.290 176.600 0.020 0.000 0.985 52 E CA 1.454 57.883 56.400 0.049 0.000 0.814 52 E CB -0.257 29.539 29.700 0.161 0.000 0.752 52 E HN 0.704 nan 8.360 nan 0.000 0.466 53 M N -0.623 118.972 119.600 -0.008 0.000 2.514 53 M HA 0.180 4.660 4.480 0.000 0.000 0.258 53 M C 2.202 178.422 176.300 -0.133 0.000 1.159 53 M CA 0.701 55.974 55.300 -0.045 0.000 1.116 53 M CB 0.200 32.851 32.600 0.085 0.000 1.333 53 M HN -0.059 nan 8.290 nan 0.000 0.487 54 Q N 2.114 121.763 119.800 -0.252 0.000 2.118 54 Q HA -0.160 4.181 4.340 0.000 0.000 0.211 54 Q C -0.687 175.215 176.000 -0.164 0.000 0.998 54 Q CA 2.739 58.369 55.803 -0.289 0.000 0.872 54 Q CB -1.127 27.345 28.738 -0.443 0.000 0.925 54 Q HN 0.444 nan 8.270 nan 0.000 0.414 55 P HA -0.129 nan 4.420 nan 0.000 0.217 55 P C 1.227 178.459 177.300 -0.114 0.000 1.151 55 P CA 1.255 64.286 63.100 -0.114 0.000 0.828 55 P CB -0.137 31.499 31.700 -0.107 0.000 0.788 56 I N 0.686 121.166 120.570 -0.150 0.000 2.113 56 I HA -0.212 3.958 4.170 0.000 0.000 0.238 56 I C 2.788 178.849 176.117 -0.093 0.000 1.070 56 I CA 1.642 62.841 61.300 -0.169 0.000 1.332 56 I CB -1.495 36.335 38.000 -0.284 0.000 1.044 56 I HN -0.153 nan 8.210 nan 0.000 0.402 57 V N -0.571 119.310 119.914 -0.054 0.000 2.231 57 V HA -0.307 3.813 4.120 0.000 0.000 0.248 57 V C 2.073 178.157 176.094 -0.017 0.000 1.054 57 V CA 2.258 64.559 62.300 0.003 0.000 1.015 57 V CB -1.071 30.793 31.823 0.067 0.000 0.638 57 V HN 0.358 nan 8.190 nan 0.000 0.444 58 D N 0.101 120.480 120.400 -0.034 0.000 2.133 58 D HA -0.215 4.426 4.640 0.000 0.000 0.195 58 D C 2.296 178.575 176.300 -0.036 0.000 0.997 58 D CA 2.200 56.178 54.000 -0.037 0.000 0.840 58 D CB -0.267 40.506 40.800 -0.046 0.000 0.947 58 D HN 0.560 nan 8.370 nan 0.000 0.452 59 R N 0.576 121.050 120.500 -0.043 0.000 2.088 59 R HA -0.168 4.172 4.340 0.000 0.000 0.232 59 R C 2.193 178.482 176.300 -0.018 0.000 1.136 59 R CA 1.388 57.468 56.100 -0.035 0.000 0.926 59 R CB -0.028 30.242 30.300 -0.050 0.000 0.837 59 R HN 0.042 nan 8.270 nan 0.000 0.429 60 Q N 0.187 119.975 119.800 -0.021 0.000 2.173 60 Q HA -0.200 4.140 4.340 0.000 0.000 0.208 60 Q C 2.009 178.021 176.000 0.020 0.000 0.989 60 Q CA 1.886 57.688 55.803 -0.001 0.000 0.872 60 Q CB -0.614 28.121 28.738 -0.005 0.000 0.909 60 Q HN 0.519 nan 8.270 nan 0.000 0.420 61 A N 0.955 123.778 122.820 0.005 0.000 1.933 61 A HA -0.055 4.265 4.320 0.000 0.000 0.218 61 A C 2.358 179.962 177.584 0.033 0.000 1.175 61 A CA 1.903 53.942 52.037 0.003 0.000 0.628 61 A CB -0.631 18.338 19.000 -0.052 0.000 0.814 61 A HN 0.390 nan 8.150 nan 0.000 0.444 62 A N -0.582 122.250 122.820 0.021 0.000 1.873 62 A HA -0.058 4.262 4.320 0.000 0.000 0.215 62 A C 1.471 179.096 177.584 0.069 0.000 1.186 62 A CA 1.235 53.293 52.037 0.036 0.000 0.616 62 A CB -0.180 18.827 19.000 0.012 0.000 0.823 62 A HN 0.237 nan 8.150 nan 0.000 0.442 63 K N 0.679 121.112 120.400 0.055 0.000 2.758 63 K HA 0.337 4.657 4.320 0.000 0.000 0.250 63 K C 1.024 177.663 176.600 0.064 0.000 1.268 63 K CA 0.549 56.870 56.287 0.056 0.000 1.228 63 K CB -0.674 31.856 32.500 0.050 0.000 1.715 63 K HN 0.604 nan 8.250 nan 0.000 0.334 64 G N 1.479 110.329 108.800 0.085 0.000 2.596 64 G HA2 -0.428 3.532 3.960 0.000 0.000 0.304 64 G HA3 -0.428 3.532 3.960 0.000 0.000 0.304 64 G C 0.592 175.537 174.900 0.076 0.000 1.189 64 G CA 0.366 45.498 45.100 0.052 0.000 0.986 64 G HN 0.461 nan 8.290 nan 0.000 0.548 65 L N -1.690 119.559 121.223 0.043 0.000 4.500 65 L HA -0.327 4.013 4.340 0.000 0.000 0.053 65 L C 2.292 179.193 176.870 0.052 0.000 3.487 65 L CA 3.764 58.629 54.840 0.040 0.000 1.381 65 L CB -1.623 40.458 42.059 0.036 0.000 3.068 65 L HN 1.202 nan 8.230 nan 0.000 0.850 66 I N -0.169 120.431 120.570 0.051 0.000 2.072 66 I HA -0.080 4.090 4.170 0.000 0.000 0.235 66 I C 1.516 177.694 176.117 0.103 0.000 1.058 66 I CA 2.105 63.427 61.300 0.037 0.000 1.320 66 I CB -0.563 37.437 38.000 -0.001 0.000 1.047 66 I HN 0.717 nan 8.210 nan 0.000 0.397 67 H N 1.284 120.336 119.070 -0.029 0.000 4.529 67 H HA -0.239 4.318 4.556 0.000 0.000 0.251 67 H C 0.216 175.524 175.328 -0.034 0.000 0.542 67 H CA 0.768 56.801 56.048 -0.025 0.000 0.689 67 H CB -0.011 29.741 29.762 -0.017 0.000 0.952 67 H HN 0.252 nan 8.280 nan 0.000 0.325 68 K N -0.400 119.586 120.400 -0.689 0.000 1.016 68 K HA -0.214 4.106 4.320 0.000 0.000 0.786 68 K C 1.188 177.672 176.600 -0.194 0.000 1.947 68 K CA 1.080 57.150 56.287 -0.362 0.000 1.330 68 K CB -1.214 31.226 32.500 -0.101 0.000 2.468 68 K HN 0.879 nan 8.250 nan 0.000 0.366 69 N N 1.563 120.187 118.700 -0.126 0.000 2.635 69 N HA -0.154 4.586 4.740 0.000 0.000 0.191 69 N C 1.494 176.952 175.510 -0.086 0.000 1.155 69 N CA 1.000 53.999 53.050 -0.084 0.000 0.927 69 N CB 0.029 38.484 38.487 -0.053 0.000 0.976 69 N HN 0.405 nan 8.380 nan 0.000 0.448 70 K N 1.769 122.100 120.400 -0.115 0.000 2.015 70 K HA -0.245 4.075 4.320 0.000 0.000 0.220 70 K C 2.203 178.650 176.600 -0.254 0.000 1.055 70 K CA 2.067 58.241 56.287 -0.189 0.000 0.951 70 K CB -0.241 32.149 32.500 -0.183 0.000 0.725 70 K HN 0.198 nan 8.250 nan 0.000 0.449 71 A N 0.700 123.423 122.820 -0.162 0.000 1.908 71 A HA -0.168 4.152 4.320 0.000 0.000 0.218 71 A C 2.329 179.933 177.584 0.032 0.000 1.181 71 A CA 2.235 54.239 52.037 -0.055 0.000 0.627 71 A CB -1.060 17.929 19.000 -0.018 0.000 0.818 71 A HN 0.583 nan 8.150 nan 0.000 0.445 72 A N 1.017 123.837 122.820 -0.001 0.000 1.849 72 A HA -0.251 4.069 4.320 0.000 0.000 0.217 72 A C 2.230 179.860 177.584 0.076 0.000 1.202 72 A CA 2.444 54.501 52.037 0.033 0.000 0.629 72 A CB -0.761 18.239 19.000 -0.001 0.000 0.834 72 A HN 0.740 nan 8.150 nan 0.000 0.447 73 R N -1.194 119.334 120.500 0.045 0.000 2.139 73 R HA -0.204 4.136 4.340 0.000 0.000 0.243 73 R C 2.004 178.401 176.300 0.162 0.000 1.145 73 R CA 1.908 58.052 56.100 0.073 0.000 0.976 73 R CB -1.091 29.230 30.300 0.036 0.000 0.866 73 R HN 0.772 nan 8.270 nan 0.000 0.449 74 H N 0.926 120.033 119.070 0.061 0.000 2.289 74 H HA -0.133 4.423 4.556 0.000 0.000 0.296 74 H C 1.861 177.273 175.328 0.140 0.000 1.091 74 H CA 1.997 58.095 56.048 0.084 0.000 1.274 74 H CB 0.114 29.926 29.762 0.083 0.000 1.364 74 H HN 0.305 nan 8.280 nan 0.000 0.490 75 K N 0.586 121.187 120.400 0.335 0.000 2.009 75 K HA -0.148 4.172 4.320 0.000 0.000 0.210 75 K C 2.416 179.159 176.600 0.238 0.000 1.049 75 K CA 0.953 57.516 56.287 0.460 0.000 0.929 75 K CB -0.255 32.489 32.500 0.407 0.000 0.714 75 K HN 0.216 nan 8.250 nan 0.000 0.440 76 A N 2.853 125.770 122.820 0.161 0.000 1.891 76 A HA -0.390 3.930 4.320 0.000 0.000 0.221 76 A C 1.930 179.518 177.584 0.007 0.000 1.394 76 A CA 2.878 54.959 52.037 0.074 0.000 0.730 76 A CB -1.523 17.516 19.000 0.064 0.000 0.845 76 A HN 0.581 nan 8.150 nan 0.000 0.471 77 N N 0.598 119.311 118.700 0.021 0.000 2.137 77 N HA -0.163 4.577 4.740 0.000 0.000 0.190 77 N C 1.458 176.926 175.510 -0.070 0.000 1.017 77 N CA 1.827 54.870 53.050 -0.011 0.000 0.859 77 N CB -0.754 37.743 38.487 0.017 0.000 1.002 77 N HN 0.545 nan 8.380 nan 0.000 0.428 78 L N 0.028 121.194 121.223 -0.096 0.000 2.012 78 L HA -0.204 4.136 4.340 0.000 0.000 0.210 78 L C 2.127 178.750 176.870 -0.413 0.000 1.073 78 L CA 1.742 56.448 54.840 -0.223 0.000 0.748 78 L CB -0.876 41.051 42.059 -0.221 0.000 0.891 78 L HN 0.338 nan 8.230 nan 0.000 0.431 79 T N -0.221 114.020 114.554 -0.522 0.000 2.643 79 T HA -0.199 4.151 4.350 0.000 0.000 0.264 79 T C 1.948 176.516 174.700 -0.221 0.000 1.045 79 T CA 1.351 63.173 62.100 -0.464 0.000 1.155 79 T CB -0.425 68.266 68.868 -0.294 0.000 0.863 79 T HN 0.461 nan 8.240 nan 0.000 0.420 80 A N 1.289 124.028 122.820 -0.136 0.000 2.042 80 A HA -0.245 4.075 4.320 0.000 0.000 0.222 80 A C 2.249 179.787 177.584 -0.076 0.000 1.167 80 A CA 1.788 53.778 52.037 -0.079 0.000 0.649 80 A CB -0.616 18.355 19.000 -0.048 0.000 0.809 80 A HN 0.620 nan 8.150 nan 0.000 0.457 81 Q N -1.098 118.644 119.800 -0.097 0.000 2.226 81 Q HA 0.048 4.388 4.340 0.000 0.000 0.199 81 Q C 1.780 177.730 176.000 -0.084 0.000 0.945 81 Q CA 1.022 56.781 55.803 -0.073 0.000 0.861 81 Q CB -0.242 28.462 28.738 -0.056 0.000 0.953 81 Q HN 0.912 nan 8.270 nan 0.000 0.490 82 I N -0.831 119.659 120.570 -0.134 0.000 3.454 82 I HA -0.052 4.118 4.170 0.000 0.000 0.297 82 I C 0.851 176.915 176.117 -0.088 0.000 1.298 82 I CA 0.599 61.827 61.300 -0.120 0.000 1.297 82 I CB -0.190 37.700 38.000 -0.183 0.000 1.017 82 I HN -0.020 nan 8.210 nan 0.000 0.528 83 N N 2.331 120.985 118.700 -0.077 0.000 2.652 83 N HA 0.086 4.826 4.740 0.000 0.000 0.226 83 N C 1.148 176.636 175.510 -0.037 0.000 1.023 83 N CA 0.738 53.757 53.050 -0.052 0.000 1.126 83 N CB -0.270 38.187 38.487 -0.050 0.000 1.476 83 N HN 0.359 nan 8.380 nan 0.000 0.537 84 K N 2.477 122.857 120.400 -0.034 0.000 2.633 84 K HA 0.034 4.354 4.320 0.000 0.000 0.193 84 K C 1.823 178.409 176.600 -0.024 0.000 1.033 84 K CA 0.263 56.535 56.287 -0.025 0.000 0.980 84 K CB -0.327 32.161 32.500 -0.021 0.000 0.800 84 K HN 0.320 nan 8.250 nan 0.000 0.493 85 L N -2.457 118.748 121.223 -0.029 0.000 2.095 85 L HA 0.218 4.558 4.340 0.000 0.000 0.204 85 L C 0.821 177.677 176.870 -0.023 0.000 1.080 85 L CA 0.422 55.245 54.840 -0.027 0.000 0.759 85 L CB -0.002 42.036 42.059 -0.035 0.000 0.914 85 L HN 0.049 nan 8.230 nan 0.000 0.439 86 A N 0.000 122.807 122.820 -0.022 0.000 2.254 86 A HA 0.000 4.320 4.320 0.000 0.000 0.244 86 A CA 0.000 52.026 52.037 -0.018 0.000 0.836 86 A CB 0.000 18.989 19.000 -0.018 0.000 0.831 86 A HN 0.000 nan 8.150 nan 0.000 0.486