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 2dqn_1_C DATA FIRST_RESID 3 DATA SEQUENCE KVTREEVEHI ANLARLQISP EETEEMANTL ESILDFAKQN DSADTEGVEP DATA SEQUENCE TYHVLDLQNV LREDKAIKGI PQELALKNAK ETEDGQFKVP TIMNEEDA 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.608 176.600 0.014 0.000 0.988 3 K CA 0.000 56.294 56.287 0.012 0.000 0.838 3 K CB 0.000 32.505 32.500 0.009 0.000 1.064 4 V N 2.520 122.444 119.914 0.017 0.000 2.415 4 V HA 0.252 4.372 4.120 0.000 0.000 0.267 4 V C 0.656 176.761 176.094 0.018 0.000 1.042 4 V CA 0.539 62.852 62.300 0.020 0.000 1.000 4 V CB 0.542 32.379 31.823 0.024 0.000 1.015 4 V HN 0.736 nan 8.190 nan 0.000 0.478 5 T N 3.085 117.649 114.554 0.017 0.000 2.788 5 T HA 0.249 4.599 4.350 0.000 0.000 0.280 5 T C 1.243 175.955 174.700 0.019 0.000 0.984 5 T CA -0.354 61.755 62.100 0.015 0.000 0.972 5 T CB 0.870 69.744 68.868 0.010 0.000 1.039 5 T HN 0.553 nan 8.240 nan 0.000 0.530 6 R N 0.130 120.639 120.500 0.016 0.000 2.096 6 R HA -0.124 4.216 4.340 0.000 0.000 0.235 6 R C 2.092 178.406 176.300 0.025 0.000 1.127 6 R CA 1.791 57.902 56.100 0.017 0.000 0.968 6 R CB -0.326 29.982 30.300 0.013 0.000 0.861 6 R HN 0.796 nan 8.270 nan 0.000 0.440 7 E N 0.365 120.578 120.200 0.023 0.000 2.017 7 E HA -0.181 4.169 4.350 0.000 0.000 0.193 7 E C 1.927 178.561 176.600 0.056 0.000 0.997 7 E CA 1.210 57.627 56.400 0.029 0.000 0.804 7 E CB -0.171 29.535 29.700 0.009 0.000 0.757 7 E HN 0.228 nan 8.360 nan 0.000 0.448 8 E N 0.388 120.619 120.200 0.051 0.000 2.118 8 E HA -0.164 4.186 4.350 0.000 0.000 0.195 8 E C 2.155 178.815 176.600 0.099 0.000 0.992 8 E CA 0.794 57.248 56.400 0.089 0.000 0.804 8 E CB -0.149 29.588 29.700 0.061 0.000 0.741 8 E HN 0.095 nan 8.360 nan 0.000 0.458 9 V N 1.475 121.425 119.914 0.059 0.000 2.233 9 V HA -0.275 3.845 4.120 0.000 0.000 0.247 9 V C 2.131 178.250 176.094 0.042 0.000 1.050 9 V CA 2.194 64.519 62.300 0.042 0.000 1.010 9 V CB -0.522 31.318 31.823 0.027 0.000 0.637 9 V HN 0.299 nan 8.190 nan 0.000 0.444 10 E N -0.934 119.296 120.200 0.050 0.000 2.204 10 E HA -0.252 4.098 4.350 0.000 0.000 0.195 10 E C 2.137 178.777 176.600 0.067 0.000 0.990 10 E CA 1.209 57.636 56.400 0.046 0.000 0.821 10 E CB -0.268 29.459 29.700 0.044 0.000 0.750 10 E HN 0.739 nan 8.360 nan 0.000 0.477 11 H N 0.442 119.513 119.070 0.002 0.000 2.436 11 H HA -0.042 4.514 4.556 -0.000 0.000 0.294 11 H C 1.808 177.137 175.328 0.001 0.000 1.048 11 H CA 0.660 56.709 56.048 0.001 0.000 1.353 11 H CB 0.419 30.182 29.762 0.002 0.000 1.414 11 H HN 0.070 nan 8.280 nan 0.000 0.536 12 I N 1.620 122.134 120.570 -0.094 0.000 2.286 12 I HA -0.123 4.047 4.170 0.000 0.000 0.245 12 I C 2.982 179.028 176.117 -0.119 0.000 1.104 12 I CA 1.103 62.322 61.300 -0.136 0.000 1.397 12 I CB -1.638 36.343 38.000 -0.031 0.000 1.072 12 I HN 0.234 nan 8.210 nan 0.000 0.417 13 A N 0.691 123.473 122.820 -0.065 0.000 1.940 13 A HA -0.235 4.085 4.320 0.000 0.000 0.219 13 A C 2.230 179.776 177.584 -0.063 0.000 1.176 13 A CA 1.891 53.900 52.037 -0.047 0.000 0.631 13 A CB -0.778 18.209 19.000 -0.021 0.000 0.814 13 A HN 0.460 nan 8.150 nan 0.000 0.446 14 N N -0.132 118.516 118.700 -0.087 0.000 2.171 14 N HA -0.031 4.709 4.740 0.000 0.000 0.184 14 N C 1.714 177.156 175.510 -0.114 0.000 1.021 14 N CA 1.144 54.145 53.050 -0.083 0.000 0.854 14 N CB -0.212 38.236 38.487 -0.066 0.000 0.994 14 N HN 0.513 nan 8.380 nan 0.000 0.426 15 L N 0.432 121.538 121.223 -0.195 0.000 2.141 15 L HA -0.064 4.276 4.340 0.000 0.000 0.209 15 L C 2.108 178.918 176.870 -0.099 0.000 1.094 15 L CA 0.923 55.662 54.840 -0.169 0.000 0.763 15 L CB -0.235 41.680 42.059 -0.240 0.000 0.908 15 L HN 0.114 nan 8.230 nan 0.000 0.437 16 A N -1.235 121.533 122.820 -0.087 0.000 2.195 16 A HA 0.044 4.364 4.320 0.000 0.000 0.210 16 A C 0.881 178.438 177.584 -0.044 0.000 1.165 16 A CA -0.215 51.788 52.037 -0.056 0.000 0.806 16 A CB 0.064 19.036 19.000 -0.046 0.000 0.847 16 A HN 0.359 nan 8.150 nan 0.000 0.482 17 R N -1.753 118.718 120.500 -0.047 0.000 3.267 17 R HA -0.148 4.192 4.340 0.000 0.000 0.254 17 R C -1.443 174.841 176.300 -0.027 0.000 0.993 17 R CA 0.409 56.489 56.100 -0.034 0.000 0.670 17 R CB -2.141 28.140 30.300 -0.031 0.000 1.125 17 R HN 0.303 nan 8.270 nan 0.000 0.434 18 L N 0.850 122.057 121.223 -0.026 0.000 2.356 18 L HA 0.295 4.635 4.340 0.000 0.000 0.277 18 L C 0.452 177.313 176.870 -0.015 0.000 0.996 18 L CA -0.457 54.371 54.840 -0.019 0.000 0.822 18 L CB 1.779 43.827 42.059 -0.019 0.000 1.256 18 L HN 0.205 nan 8.230 nan 0.000 0.413 19 Q N 2.600 122.394 119.800 -0.010 0.000 2.332 19 Q HA 0.531 4.871 4.340 0.000 0.000 0.263 19 Q C -1.202 174.795 176.000 -0.005 0.000 0.979 19 Q CA 0.390 56.189 55.803 -0.007 0.000 0.885 19 Q CB 0.874 29.609 28.738 -0.005 0.000 1.218 19 Q HN 0.534 nan 8.270 nan 0.000 0.405 20 I N 2.691 123.259 120.570 -0.003 0.000 2.722 20 I HA 0.396 4.566 4.170 0.000 0.000 0.295 20 I C -1.199 174.919 176.117 0.001 0.000 1.161 20 I CA -0.069 61.231 61.300 -0.001 0.000 1.032 20 I CB 2.337 40.337 38.000 -0.000 0.000 1.244 20 I HN 0.850 nan 8.210 nan 0.000 0.421 21 S N 5.843 121.543 115.700 0.001 0.000 2.593 21 S HA 0.636 5.106 4.470 0.000 0.000 0.297 21 S C -2.305 172.297 174.600 0.003 0.000 1.112 21 S CA -1.306 56.895 58.200 0.002 0.000 1.043 21 S CB 1.656 64.856 63.200 0.001 0.000 1.054 21 S HN 0.455 nan 8.310 nan 0.000 0.516 22 P HA -0.173 nan 4.420 nan 0.000 0.217 22 P C 1.486 178.788 177.300 0.004 0.000 1.148 22 P CA 1.114 64.217 63.100 0.005 0.000 0.828 22 P CB 0.065 31.768 31.700 0.004 0.000 0.783 23 E N 0.435 120.636 120.200 0.002 0.000 2.150 23 E HA -0.214 4.136 4.350 0.000 0.000 0.193 23 E C 1.466 178.066 176.600 0.001 0.000 0.985 23 E CA 1.403 57.803 56.400 0.001 0.000 0.814 23 E CB -0.146 29.555 29.700 0.001 0.000 0.752 23 E HN 0.312 nan 8.360 nan 0.000 0.466 24 E N -0.385 119.816 120.200 0.001 0.000 2.099 24 E HA -0.009 4.341 4.350 0.000 0.000 0.191 24 E C 2.066 178.667 176.600 0.002 0.000 0.962 24 E CA 1.015 57.416 56.400 0.001 0.000 0.826 24 E CB 0.101 29.801 29.700 0.000 0.000 0.788 24 E HN 0.184 nan 8.360 nan 0.000 0.461 25 T N 1.328 115.885 114.554 0.004 0.000 2.649 25 T HA -0.271 4.079 4.350 0.000 0.000 0.268 25 T C 1.762 176.466 174.700 0.007 0.000 1.036 25 T CA 1.972 64.076 62.100 0.007 0.000 1.157 25 T CB -0.255 68.619 68.868 0.009 0.000 0.861 25 T HN 0.112 nan 8.240 nan 0.000 0.445 26 E N 1.109 121.312 120.200 0.006 0.000 2.031 26 E HA -0.121 4.229 4.350 0.000 0.000 0.193 26 E C 2.185 178.788 176.600 0.004 0.000 0.994 26 E CA 1.544 57.947 56.400 0.005 0.000 0.800 26 E CB -0.343 29.359 29.700 0.004 0.000 0.752 26 E HN 0.572 nan 8.360 nan 0.000 0.447 27 E N -0.893 119.308 120.200 0.002 0.000 2.097 27 E HA -0.247 4.103 4.350 0.000 0.000 0.196 27 E C 1.891 178.492 176.600 0.002 0.000 1.000 27 E CA 1.553 57.953 56.400 0.001 0.000 0.804 27 E CB -0.144 29.555 29.700 -0.001 0.000 0.740 27 E HN 0.247 nan 8.360 nan 0.000 0.454 28 M N 0.300 119.902 119.600 0.003 0.000 2.175 28 M HA -0.022 4.458 4.480 0.000 0.000 0.264 28 M C 1.919 178.224 176.300 0.009 0.000 1.063 28 M CA 1.596 56.899 55.300 0.005 0.000 1.119 28 M CB -0.284 32.319 32.600 0.005 0.000 1.377 28 M HN 0.109 nan 8.290 nan 0.000 0.415 29 A N 0.394 123.220 122.820 0.010 0.000 1.940 29 A HA -0.187 4.133 4.320 0.000 0.000 0.219 29 A C 2.029 179.620 177.584 0.013 0.000 1.176 29 A CA 2.026 54.071 52.037 0.013 0.000 0.631 29 A CB -0.955 18.053 19.000 0.013 0.000 0.814 29 A HN 0.663 nan 8.150 nan 0.000 0.446 30 N N -0.602 118.103 118.700 0.009 0.000 2.109 30 N HA -0.138 4.602 4.740 0.000 0.000 0.188 30 N C 2.112 177.626 175.510 0.007 0.000 1.034 30 N CA 2.103 55.158 53.050 0.007 0.000 0.846 30 N CB -0.767 37.722 38.487 0.003 0.000 1.010 30 N HN 0.645 nan 8.380 nan 0.000 0.425 31 T N 2.200 116.757 114.554 0.004 0.000 2.674 31 T HA -0.104 4.246 4.350 0.000 0.000 0.265 31 T C 2.031 176.738 174.700 0.012 0.000 1.039 31 T CA 0.629 62.729 62.100 0.001 0.000 1.150 31 T CB -0.379 68.487 68.868 -0.005 0.000 0.864 31 T HN -0.016 nan 8.240 nan 0.000 0.427 32 L N 1.535 122.768 121.223 0.016 0.000 2.034 32 L HA -0.174 4.166 4.340 0.000 0.000 0.217 32 L C 2.535 179.426 176.870 0.035 0.000 1.077 32 L CA 2.962 57.817 54.840 0.026 0.000 0.769 32 L CB -1.628 40.446 42.059 0.024 0.000 0.890 32 L HN 0.615 nan 8.230 nan 0.000 0.435 33 E N -0.724 119.494 120.200 0.029 0.000 2.038 33 E HA -0.195 4.155 4.350 0.000 0.000 0.195 33 E C 2.223 178.849 176.600 0.042 0.000 1.000 33 E CA 1.941 58.360 56.400 0.032 0.000 0.803 33 E CB -0.206 29.509 29.700 0.024 0.000 0.750 33 E HN 0.413 nan 8.360 nan 0.000 0.448 34 S N -0.336 115.384 115.700 0.033 0.000 2.368 34 S HA -0.210 4.260 4.470 0.000 0.000 0.226 34 S C 1.879 176.523 174.600 0.073 0.000 1.044 34 S CA 1.555 59.776 58.200 0.035 0.000 1.062 34 S CB -0.411 62.791 63.200 0.004 0.000 0.931 34 S HN 0.279 nan 8.310 nan 0.000 0.440 35 I N 0.807 121.422 120.570 0.076 0.000 2.361 35 I HA -0.132 4.038 4.170 0.000 0.000 0.251 35 I C 1.919 178.174 176.117 0.229 0.000 1.133 35 I CA 0.720 62.118 61.300 0.164 0.000 1.413 35 I CB -0.270 37.803 38.000 0.121 0.000 1.073 35 I HN 0.208 nan 8.210 nan 0.000 0.424 36 L N -0.092 121.207 121.223 0.126 0.000 2.093 36 L HA -0.199 4.141 4.340 0.000 0.000 0.208 36 L C 1.866 178.786 176.870 0.083 0.000 1.085 36 L CA 1.811 56.703 54.840 0.087 0.000 0.755 36 L CB -0.877 41.214 42.059 0.055 0.000 0.904 36 L HN 0.295 nan 8.230 nan 0.000 0.435 37 D N -1.813 118.647 120.400 0.101 0.000 2.363 37 D HA -0.140 4.500 4.640 0.000 0.000 0.226 37 D C 1.682 178.070 176.300 0.145 0.000 1.020 37 D CA 0.481 54.534 54.000 0.090 0.000 0.892 37 D CB 0.327 41.172 40.800 0.073 0.000 0.900 37 D HN 0.314 nan 8.370 nan 0.000 0.531 38 F N 1.236 121.187 119.950 0.001 0.000 2.505 38 F HA 0.260 4.787 4.527 0.000 0.000 0.289 38 F C 2.039 177.839 175.800 -0.000 0.000 1.101 38 F CA 0.290 58.290 58.000 -0.000 0.000 1.446 38 F CB 0.014 39.014 39.000 -0.000 0.000 1.123 38 F HN -0.138 nan 8.300 nan 0.000 0.564 39 A N 0.996 123.771 122.820 -0.074 0.000 1.970 39 A HA -0.100 4.220 4.320 0.000 0.000 0.216 39 A C 2.289 179.803 177.584 -0.117 0.000 1.170 39 A CA 1.284 53.225 52.037 -0.160 0.000 0.645 39 A CB -0.777 18.195 19.000 -0.045 0.000 0.816 39 A HN 0.423 nan 8.150 nan 0.000 0.447 40 K N 0.135 120.504 120.400 -0.052 0.000 2.211 40 K HA -0.231 4.089 4.320 0.000 0.000 0.204 40 K C 1.785 178.352 176.600 -0.055 0.000 1.047 40 K CA 1.641 57.906 56.287 -0.036 0.000 0.935 40 K CB -0.277 32.220 32.500 -0.005 0.000 0.728 40 K HN 0.598 nan 8.250 nan 0.000 0.452 41 Q N 0.623 120.373 119.800 -0.083 0.000 2.217 41 Q HA -0.192 4.148 4.340 0.000 0.000 0.209 41 Q C 1.599 177.550 176.000 -0.080 0.000 0.988 41 Q CA 2.148 57.903 55.803 -0.080 0.000 0.878 41 Q CB -0.295 28.376 28.738 -0.113 0.000 0.909 41 Q HN 0.570 nan 8.270 nan 0.000 0.424 42 N N 0.303 118.942 118.700 -0.102 0.000 2.364 42 N HA -0.150 4.590 4.740 0.000 0.000 0.183 42 N C 0.938 176.415 175.510 -0.054 0.000 1.022 42 N CA 0.626 53.627 53.050 -0.082 0.000 0.883 42 N CB 0.033 38.466 38.487 -0.090 0.000 0.965 42 N HN 0.193 nan 8.380 nan 0.000 0.438 43 D N 0.099 120.472 120.400 -0.045 0.000 2.263 43 D HA -0.051 4.589 4.640 0.000 0.000 0.208 43 D C 1.218 177.503 176.300 -0.025 0.000 0.971 43 D CA 0.862 54.844 54.000 -0.030 0.000 0.867 43 D CB -0.070 40.716 40.800 -0.022 0.000 0.929 43 D HN 0.101 nan 8.370 nan 0.000 0.492 44 S N -0.292 115.391 115.700 -0.027 0.000 2.593 44 S HA 0.224 4.694 4.470 0.000 0.000 0.217 44 S C 0.742 175.328 174.600 -0.023 0.000 0.966 44 S CA -0.242 57.945 58.200 -0.022 0.000 0.914 44 S CB 0.384 63.573 63.200 -0.019 0.000 0.776 44 S HN 0.261 nan 8.310 nan 0.000 0.523 45 A N 1.740 124.543 122.820 -0.029 0.000 2.301 45 A HA 0.477 4.797 4.320 0.000 0.000 0.298 45 A C -0.464 177.105 177.584 -0.025 0.000 1.185 45 A CA -0.577 51.443 52.037 -0.029 0.000 0.830 45 A CB 0.385 19.363 19.000 -0.037 0.000 1.112 45 A HN 0.151 nan 8.150 nan 0.000 0.508 46 D N 2.150 122.537 120.400 -0.022 0.000 2.365 46 D HA 0.304 4.944 4.640 0.000 0.000 0.237 46 D C 1.164 177.450 176.300 -0.022 0.000 1.190 46 D CA 0.614 54.602 54.000 -0.020 0.000 0.867 46 D CB 0.663 41.453 40.800 -0.016 0.000 1.050 46 D HN 0.456 nan 8.370 nan 0.000 0.491 47 T N 0.205 114.745 114.554 -0.023 0.000 3.054 47 T HA 0.081 4.431 4.350 0.000 0.000 0.255 47 T C 0.731 175.418 174.700 -0.023 0.000 1.035 47 T CA -0.607 61.477 62.100 -0.026 0.000 0.941 47 T CB -0.297 68.553 68.868 -0.030 0.000 1.026 47 T HN 0.472 nan 8.240 nan 0.000 0.533 48 E N 1.559 121.749 120.200 -0.018 0.000 2.585 48 E HA 0.272 4.622 4.350 0.000 0.000 0.252 48 E C 1.324 177.915 176.600 -0.015 0.000 0.981 48 E CA 0.834 57.225 56.400 -0.014 0.000 0.943 48 E CB -0.672 29.021 29.700 -0.011 0.000 0.923 48 E HN 0.497 nan 8.360 nan 0.000 0.486 49 G N 2.743 111.534 108.800 -0.015 0.000 2.184 49 G HA2 -0.293 3.667 3.960 0.000 0.000 0.264 49 G HA3 -0.293 3.667 3.960 0.000 0.000 0.264 49 G C 0.137 175.024 174.900 -0.021 0.000 0.975 49 G CA 0.138 45.229 45.100 -0.015 0.000 0.642 49 G HN 0.701 nan 8.290 nan 0.000 0.536 50 V N 1.259 121.157 119.914 -0.028 0.000 2.432 50 V HA 0.551 4.671 4.120 0.000 0.000 0.275 50 V C 0.301 176.363 176.094 -0.052 0.000 1.043 50 V CA -0.867 61.410 62.300 -0.039 0.000 0.925 50 V CB 1.454 33.252 31.823 -0.042 0.000 0.985 50 V HN 0.273 nan 8.190 nan 0.000 0.466 51 E N 6.649 126.812 120.200 -0.062 0.000 2.354 51 E HA 0.335 4.685 4.350 0.000 0.000 0.269 51 E C -2.219 174.285 176.600 -0.160 0.000 1.036 51 E CA -1.616 54.731 56.400 -0.089 0.000 0.876 51 E CB 1.011 30.667 29.700 -0.073 0.000 1.009 51 E HN 0.607 nan 8.360 nan 0.000 0.416 52 P HA 0.047 nan 4.420 nan 0.000 0.268 52 P C -0.710 176.232 177.300 -0.596 0.000 1.204 52 P CA 0.224 63.085 63.100 -0.398 0.000 0.768 52 P CB 0.454 31.875 31.700 -0.465 0.000 0.842 53 T N 3.413 117.720 114.554 -0.411 0.000 2.738 53 T HA 0.191 4.541 4.350 0.000 0.000 0.298 53 T C 0.286 174.816 174.700 -0.283 0.000 0.962 53 T CA 0.163 62.079 62.100 -0.307 0.000 0.972 53 T CB 0.012 68.799 68.868 -0.136 0.000 0.928 53 T HN 0.258 nan 8.240 nan 0.000 0.474 54 Y N 1.324 121.618 120.300 -0.009 0.000 2.396 54 Y HA 0.230 4.779 4.550 -0.000 0.000 0.292 54 Y C 0.987 176.675 175.900 -0.354 0.000 1.128 54 Y CA -0.002 58.008 58.100 -0.151 0.000 1.194 54 Y CB 0.015 38.425 38.460 -0.083 0.000 1.124 54 Y HN 0.601 nan 8.280 nan 0.000 0.543 55 H N -1.414 117.742 119.070 0.144 0.000 2.572 55 H HA 0.390 4.946 4.556 0.000 0.000 0.359 55 H C 0.808 176.158 175.328 0.036 0.000 1.134 55 H CA -0.680 55.416 56.048 0.080 0.000 1.187 55 H CB 1.944 31.752 29.762 0.078 0.000 1.597 55 H HN -0.133 nan 8.280 nan 0.000 0.524 56 V N 0.015 120.001 119.914 0.120 0.000 3.052 56 V HA 0.139 4.259 4.120 0.000 0.000 0.254 56 V C 0.797 176.932 176.094 0.068 0.000 1.100 56 V CA 0.480 62.820 62.300 0.067 0.000 1.112 56 V CB -0.496 31.349 31.823 0.037 0.000 0.738 56 V HN 0.347 nan 8.190 nan 0.000 0.469 57 L N 0.118 121.395 121.223 0.090 0.000 2.492 57 L HA 0.518 4.858 4.340 0.000 0.000 0.263 57 L C 0.785 177.681 176.870 0.044 0.000 1.062 57 L CA 0.075 54.949 54.840 0.057 0.000 0.817 57 L CB 1.505 43.592 42.059 0.046 0.000 1.441 57 L HN -0.014 nan 8.230 nan 0.000 0.493 58 D N -0.793 119.618 120.400 0.019 0.000 2.441 58 D HA 0.215 4.855 4.640 0.000 0.000 0.210 58 D C 0.084 176.375 176.300 -0.015 0.000 1.102 58 D CA -0.054 53.946 54.000 0.001 0.000 0.840 58 D CB 0.174 40.975 40.800 0.002 0.000 0.990 58 D HN 0.087 nan 8.370 nan 0.000 0.505 59 L N 1.011 122.227 121.223 -0.011 0.000 2.558 59 L HA -0.051 4.289 4.340 0.000 0.000 0.301 59 L C 0.488 177.334 176.870 -0.039 0.000 1.267 59 L CA 1.007 55.837 54.840 -0.018 0.000 0.854 59 L CB 0.029 42.083 42.059 -0.009 0.000 1.103 59 L HN 0.082 nan 8.230 nan 0.000 0.522 60 Q N 0.995 120.774 119.800 -0.033 0.000 2.416 60 Q HA 0.261 4.601 4.340 0.000 0.000 0.281 60 Q C -0.765 175.216 176.000 -0.032 0.000 1.067 60 Q CA -1.027 54.751 55.803 -0.042 0.000 0.809 60 Q CB 2.068 30.785 28.738 -0.034 0.000 1.418 60 Q HN 0.569 nan 8.270 nan 0.000 0.411 61 N N 0.337 119.016 118.700 -0.035 0.000 2.652 61 N HA -0.152 4.588 4.740 0.000 0.000 0.281 61 N C -1.344 174.155 175.510 -0.018 0.000 1.084 61 N CA 0.545 53.580 53.050 -0.024 0.000 0.775 61 N CB -0.819 37.657 38.487 -0.018 0.000 0.923 61 N HN 0.224 nan 8.380 nan 0.000 0.558 62 V N 2.949 122.853 119.914 -0.017 0.000 2.304 62 V HA 0.318 4.438 4.120 0.000 0.000 0.269 62 V C 0.383 176.473 176.094 -0.007 0.000 1.036 62 V CA -0.550 61.744 62.300 -0.010 0.000 0.840 62 V CB 1.169 32.988 31.823 -0.007 0.000 1.036 62 V HN 0.215 nan 8.190 nan 0.000 0.466 63 L N 4.298 125.517 121.223 -0.006 0.000 2.313 63 L HA 0.686 5.026 4.340 0.000 0.000 0.268 63 L C 0.049 176.918 176.870 -0.002 0.000 1.010 63 L CA -0.681 54.157 54.840 -0.004 0.000 0.814 63 L CB 1.738 43.794 42.059 -0.005 0.000 1.304 63 L HN 0.581 nan 8.230 nan 0.000 0.441 64 R N 0.430 120.929 120.500 -0.001 0.000 2.637 64 R HA 0.428 4.768 4.340 0.000 0.000 0.291 64 R C -0.742 175.558 176.300 -0.000 0.000 0.963 64 R CA -0.625 55.475 56.100 0.000 0.000 0.901 64 R CB 1.825 32.125 30.300 0.001 0.000 1.160 64 R HN 0.572 nan 8.270 nan 0.000 0.457 65 E N 1.149 121.349 120.200 0.000 0.000 2.366 65 E HA -0.004 4.346 4.350 0.000 0.000 0.266 65 E C -1.024 175.577 176.600 0.001 0.000 1.051 65 E CA 0.061 56.462 56.400 0.000 0.000 0.884 65 E CB 0.955 30.655 29.700 0.001 0.000 1.006 65 E HN 0.409 nan 8.360 nan 0.000 0.417 66 D N 3.140 123.540 120.400 0.001 0.000 2.545 66 D HA 0.047 4.687 4.640 0.000 0.000 0.227 66 D C -1.041 175.260 176.300 0.002 0.000 1.150 66 D CA 0.001 54.001 54.000 0.001 0.000 1.046 66 D CB -0.270 40.531 40.800 0.001 0.000 1.098 66 D HN 0.144 nan 8.370 nan 0.000 0.502 67 K N 1.905 122.306 120.400 0.002 0.000 2.502 67 K HA 0.618 4.938 4.320 0.000 0.000 0.254 67 K C -0.358 176.244 176.600 0.003 0.000 0.947 67 K CA -1.008 55.281 56.287 0.002 0.000 0.834 67 K CB 1.921 34.423 32.500 0.002 0.000 1.112 67 K HN 0.179 nan 8.250 nan 0.000 0.427 68 A N 3.495 126.317 122.820 0.003 0.000 2.366 68 A HA 0.518 4.838 4.320 0.000 0.000 0.250 68 A C -0.234 177.352 177.584 0.005 0.000 1.099 68 A CA -0.229 51.811 52.037 0.004 0.000 0.794 68 A CB 0.245 19.248 19.000 0.004 0.000 1.056 68 A HN 0.804 nan 8.150 nan 0.000 0.499 69 I N 0.150 120.723 120.570 0.005 0.000 2.571 69 I HA 0.220 4.390 4.170 0.000 0.000 0.286 69 I C -0.043 176.078 176.117 0.007 0.000 1.134 69 I CA -0.455 60.848 61.300 0.006 0.000 1.052 69 I CB 1.673 39.677 38.000 0.006 0.000 1.237 69 I HN 0.826 nan 8.210 nan 0.000 0.435 70 K N 4.861 125.265 120.400 0.006 0.000 2.550 70 K HA 0.135 4.455 4.320 0.000 0.000 0.280 70 K C 0.600 177.205 176.600 0.009 0.000 0.987 70 K CA 0.437 56.728 56.287 0.007 0.000 1.048 70 K CB 0.529 33.032 32.500 0.005 0.000 0.879 70 K HN 0.745 nan 8.250 nan 0.000 0.491 71 G N 3.642 112.448 108.800 0.011 0.000 2.744 71 G HA2 0.159 4.119 3.960 0.000 0.000 0.257 71 G HA3 0.159 4.119 3.960 0.000 0.000 0.257 71 G C 0.331 175.239 174.900 0.013 0.000 1.244 71 G CA -0.353 44.755 45.100 0.014 0.000 0.916 71 G HN 0.805 nan 8.290 nan 0.000 0.564 72 I N -1.960 118.620 120.570 0.017 0.000 2.970 72 I HA 0.510 4.680 4.170 0.000 0.000 0.310 72 I C -2.267 173.856 176.117 0.011 0.000 1.010 72 I CA -2.127 59.181 61.300 0.015 0.000 1.228 72 I CB 0.931 38.943 38.000 0.019 0.000 1.433 72 I HN 0.140 nan 8.210 nan 0.000 0.573 73 P HA 0.013 nan 4.420 nan 0.000 0.268 73 P C 0.309 177.607 177.300 -0.003 0.000 1.205 73 P CA -0.129 62.971 63.100 0.000 0.000 0.771 73 P CB 0.654 32.353 31.700 -0.002 0.000 0.858 74 Q N 2.108 121.900 119.800 -0.014 0.000 2.173 74 Q HA -0.315 4.025 4.340 0.000 0.000 0.208 74 Q C 1.515 177.489 176.000 -0.042 0.000 0.989 74 Q CA 1.751 57.535 55.803 -0.032 0.000 0.872 74 Q CB -0.068 28.643 28.738 -0.045 0.000 0.909 74 Q HN 0.370 nan 8.270 nan 0.000 0.420 75 E N 0.366 120.547 120.200 -0.032 0.000 2.153 75 E HA -0.161 4.189 4.350 0.000 0.000 0.194 75 E C 1.776 178.367 176.600 -0.015 0.000 0.988 75 E CA 0.734 57.115 56.400 -0.031 0.000 0.811 75 E CB -0.329 29.358 29.700 -0.022 0.000 0.746 75 E HN 0.389 nan 8.360 nan 0.000 0.466 76 L N 0.135 121.357 121.223 -0.001 0.000 2.044 76 L HA 0.110 4.450 4.340 0.000 0.000 0.205 76 L C 2.124 179.014 176.870 0.033 0.000 1.075 76 L CA 1.988 56.836 54.840 0.014 0.000 0.747 76 L CB -1.044 41.025 42.059 0.016 0.000 0.903 76 L HN 0.144 nan 8.230 nan 0.000 0.435 77 A N -1.439 121.404 122.820 0.038 0.000 2.172 77 A HA -0.071 4.249 4.320 0.000 0.000 0.216 77 A C 2.122 179.779 177.584 0.122 0.000 1.154 77 A CA 1.403 53.496 52.037 0.094 0.000 0.701 77 A CB -0.523 18.536 19.000 0.099 0.000 0.789 77 A HN 0.490 nan 8.150 nan 0.000 0.465 78 L N -1.875 119.352 121.223 0.007 0.000 2.609 78 L HA 0.082 4.422 4.340 0.000 0.000 0.230 78 L C 2.166 179.049 176.870 0.022 0.000 1.087 78 L CA 0.566 55.372 54.840 -0.056 0.000 0.874 78 L CB -0.103 41.839 42.059 -0.196 0.000 1.114 78 L HN 0.432 nan 8.230 nan 0.000 0.488 79 K N 0.777 121.192 120.400 0.026 0.000 2.189 79 K HA -0.241 4.079 4.320 0.000 0.000 0.207 79 K C 1.337 177.963 176.600 0.043 0.000 1.046 79 K CA 1.830 58.133 56.287 0.027 0.000 0.928 79 K CB 0.071 32.585 32.500 0.023 0.000 0.720 79 K HN 0.309 nan 8.250 nan 0.000 0.458 80 N N -0.283 118.460 118.700 0.072 0.000 2.254 80 N HA 0.077 4.817 4.740 0.000 0.000 0.190 80 N C -0.530 175.033 175.510 0.087 0.000 1.107 80 N CA 0.451 53.541 53.050 0.067 0.000 0.869 80 N CB 0.691 39.212 38.487 0.058 0.000 0.983 80 N HN 0.198 nan 8.380 nan 0.000 0.487 81 A N 1.057 123.960 122.820 0.138 0.000 2.409 81 A HA 0.127 4.447 4.320 0.000 0.000 0.262 81 A C 1.355 178.998 177.584 0.098 0.000 1.113 81 A CA -0.235 51.904 52.037 0.169 0.000 0.790 81 A CB 0.717 19.932 19.000 0.358 0.000 1.046 81 A HN 0.086 nan 8.150 nan 0.000 0.496 82 K N 0.889 121.337 120.400 0.080 0.000 2.155 82 K HA -0.052 4.268 4.320 0.000 0.000 0.203 82 K C -0.242 176.386 176.600 0.047 0.000 1.052 82 K CA 1.159 57.477 56.287 0.051 0.000 0.948 82 K CB 0.145 32.669 32.500 0.039 0.000 0.728 82 K HN 0.723 nan 8.250 nan 0.000 0.448 83 E N 1.235 121.476 120.200 0.067 0.000 2.235 83 E HA 0.131 4.481 4.350 0.000 0.000 0.252 83 E C -1.207 175.428 176.600 0.058 0.000 0.886 83 E CA -0.294 56.138 56.400 0.053 0.000 0.767 83 E CB 1.823 31.555 29.700 0.054 0.000 1.205 83 E HN 0.244 nan 8.360 nan 0.000 0.421 84 T N -0.025 114.533 114.554 0.007 0.000 2.971 84 T HA 0.506 4.856 4.350 0.000 0.000 0.304 84 T C -0.536 174.131 174.700 -0.054 0.000 1.038 84 T CA -0.941 61.128 62.100 -0.052 0.000 1.007 84 T CB 2.007 70.793 68.868 -0.136 0.000 1.055 84 T HN 0.295 nan 8.240 nan 0.000 0.451 85 E N 2.505 122.671 120.200 -0.056 0.000 2.182 85 E HA 0.338 4.688 4.350 0.000 0.000 0.258 85 E C -0.809 175.758 176.600 -0.055 0.000 0.879 85 E CA -0.617 55.757 56.400 -0.043 0.000 0.754 85 E CB 0.489 30.177 29.700 -0.020 0.000 1.162 85 E HN 0.737 nan 8.360 nan 0.000 0.419 86 D N 3.954 124.320 120.400 -0.056 0.000 2.746 86 D HA -0.181 4.459 4.640 0.000 0.000 0.241 86 D C 0.530 176.785 176.300 -0.075 0.000 1.140 86 D CA 1.307 55.274 54.000 -0.054 0.000 0.707 86 D CB -1.160 39.618 40.800 -0.036 0.000 1.034 86 D HN 1.035 nan 8.370 nan 0.000 0.423 87 G N 0.359 109.095 108.800 -0.107 0.000 2.160 87 G HA2 -0.317 3.643 3.960 0.000 0.000 0.251 87 G HA3 -0.317 3.643 3.960 0.000 0.000 0.251 87 G C 0.097 174.879 174.900 -0.197 0.000 1.008 87 G CA 0.810 45.826 45.100 -0.140 0.000 0.724 87 G HN 0.552 nan 8.290 nan 0.000 0.514 88 Q N -1.579 118.083 119.800 -0.231 0.000 2.391 88 Q HA 0.512 4.852 4.340 0.000 0.000 0.279 88 Q C -0.678 175.166 176.000 -0.261 0.000 1.028 88 Q CA -1.084 54.568 55.803 -0.252 0.000 0.836 88 Q CB 1.392 30.086 28.738 -0.073 0.000 1.414 88 Q HN 0.137 nan 8.270 nan 0.000 0.397 89 F N 1.813 121.763 119.950 -0.001 0.000 2.571 89 F HA 0.083 4.610 4.527 0.000 0.000 0.384 89 F C 0.828 176.627 175.800 -0.001 0.000 1.058 89 F CA 0.261 58.261 58.000 -0.001 0.000 1.200 89 F CB 0.228 39.227 39.000 -0.001 0.000 1.077 89 F HN 0.157 nan 8.300 nan 0.000 0.558 90 K N 4.564 125.045 120.400 0.134 0.000 2.234 90 K HA 0.621 4.941 4.320 0.000 0.000 0.277 90 K C -1.266 175.381 176.600 0.078 0.000 1.038 90 K CA -0.564 55.770 56.287 0.078 0.000 0.888 90 K CB 0.842 33.365 32.500 0.039 0.000 1.091 90 K HN 0.571 nan 8.250 nan 0.000 0.467 91 V N 1.408 121.359 119.914 0.061 0.000 2.925 91 V HA 0.554 4.674 4.120 0.000 0.000 0.311 91 V C -2.606 173.506 176.094 0.030 0.000 1.104 91 V CA -2.137 60.190 62.300 0.045 0.000 0.954 91 V CB 0.825 32.674 31.823 0.043 0.000 1.022 91 V HN 0.719 nan 8.190 nan 0.000 0.427 92 P HA 0.489 nan 4.420 nan 0.000 0.269 92 P C 0.011 177.319 177.300 0.014 0.000 1.209 92 P CA 0.112 63.221 63.100 0.015 0.000 0.776 92 P CB 0.871 32.578 31.700 0.012 0.000 0.876 93 T N 1.106 115.667 114.554 0.012 0.000 3.855 93 T HA 0.107 4.457 4.350 0.000 0.000 0.313 93 T C 0.256 174.961 174.700 0.008 0.000 0.938 93 T CA -0.363 61.743 62.100 0.010 0.000 1.011 93 T CB -0.637 68.238 68.868 0.012 0.000 1.188 93 T HN 0.489 nan 8.240 nan 0.000 0.477 94 I N 1.934 122.509 120.570 0.008 0.000 2.967 94 I HA 0.389 4.559 4.170 0.000 0.000 0.284 94 I C 0.156 176.276 176.117 0.006 0.000 1.145 94 I CA -0.151 61.153 61.300 0.006 0.000 1.704 94 I CB -0.394 37.609 38.000 0.006 0.000 1.385 94 I HN 0.231 nan 8.210 nan 0.000 0.673 95 M N 3.816 123.420 119.600 0.006 0.000 2.982 95 M HA 0.112 4.592 4.480 0.000 0.000 0.293 95 M C -0.336 175.967 176.300 0.005 0.000 1.611 95 M CA 0.599 55.902 55.300 0.005 0.000 1.576 95 M CB -1.001 31.602 32.600 0.005 0.000 1.555 95 M HN 0.500 nan 8.290 nan 0.000 0.485 96 N N 0.587 119.289 118.700 0.005 0.000 3.157 96 N HA 0.255 4.995 4.740 0.000 0.000 0.291 96 N C 0.235 175.748 175.510 0.005 0.000 1.515 96 N CA -0.372 52.680 53.050 0.005 0.000 0.807 96 N CB 1.129 39.619 38.487 0.004 0.000 1.672 96 N HN 0.293 nan 8.380 nan 0.000 0.592 97 E N 0.865 121.068 120.200 0.005 0.000 2.077 97 E HA -0.197 4.153 4.350 0.000 0.000 0.193 97 E C 1.214 177.817 176.600 0.005 0.000 0.989 97 E CA 1.418 57.821 56.400 0.005 0.000 0.800 97 E CB -0.141 29.562 29.700 0.005 0.000 0.746 97 E HN 0.749 nan 8.360 nan 0.000 0.452 98 E N 1.122 121.325 120.200 0.005 0.000 2.358 98 E HA -0.100 4.250 4.350 0.000 0.000 0.195 98 E C -0.461 176.142 176.600 0.005 0.000 1.010 98 E CA 0.962 57.365 56.400 0.005 0.000 0.856 98 E CB 0.214 29.916 29.700 0.004 0.000 0.795 98 E HN 0.047 nan 8.360 nan 0.000 0.504 99 D N 0.351 120.753 120.400 0.004 0.000 2.445 99 D HA 0.317 4.957 4.640 0.000 0.000 0.236 99 D C -0.606 175.696 176.300 0.004 0.000 1.315 99 D CA -0.430 53.573 54.000 0.004 0.000 0.924 99 D CB 0.460 41.262 40.800 0.004 0.000 1.447 99 D HN 0.185 nan 8.370 nan 0.000 0.532 100 A N 0.000 122.822 122.820 0.004 0.000 2.254 100 A HA 0.000 4.320 4.320 0.000 0.000 0.244 100 A CA 0.000 52.039 52.037 0.004 0.000 0.836 100 A CB 0.000 19.003 19.000 0.004 0.000 0.831 100 A HN 0.000 nan 8.150 nan 0.000 0.486