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 2qbb_1_N DATA FIRST_RESID 1 DATA SEQUENCE AKQSMKAREV KRVALADKYF AKRAELKAII SDVNAXXXXR WNAVLKLQTL DATA SEQUENCE PRDSSPSRQR NRCRQTGRPH GFLRKFGLSR IKVREAAMRG EIPGLKKASW 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.588 177.584 0.006 0.000 1.274 1 A CA 0.000 52.045 52.037 0.013 0.000 0.836 1 A CB 0.000 19.010 19.000 0.016 0.000 0.831 2 K N 0.076 120.479 120.400 0.006 0.000 6.228 2 K HA -0.175 4.145 4.320 0.000 0.000 0.581 2 K C 0.516 177.117 176.600 0.002 0.000 1.437 2 K CA 0.927 57.216 56.287 0.003 0.000 1.549 2 K CB -0.859 31.640 32.500 -0.001 0.000 1.807 2 K HN 0.679 nan 8.250 nan 0.000 0.358 3 Q N 1.424 121.226 119.800 0.003 0.000 2.012 3 Q HA -0.254 4.086 4.340 0.000 0.000 0.211 3 Q C 2.057 178.057 176.000 0.000 0.000 1.009 3 Q CA 3.205 59.010 55.803 0.003 0.000 0.866 3 Q CB -0.199 28.541 28.738 0.004 0.000 0.945 3 Q HN 0.789 nan 8.270 nan 0.000 0.414 4 S N -0.760 114.939 115.700 -0.001 0.000 2.381 4 S HA -0.290 4.180 4.470 0.000 0.000 0.230 4 S C 1.917 176.514 174.600 -0.005 0.000 1.052 4 S CA 1.797 59.996 58.200 -0.003 0.000 1.068 4 S CB -0.527 62.671 63.200 -0.003 0.000 0.918 4 S HN 0.331 nan 8.310 nan 0.000 0.448 5 M N 1.917 121.513 119.600 -0.007 0.000 2.099 5 M HA 0.027 4.507 4.480 0.000 0.000 0.262 5 M C 2.150 178.442 176.300 -0.013 0.000 1.067 5 M CA 1.637 56.930 55.300 -0.012 0.000 1.124 5 M CB -1.040 31.552 32.600 -0.014 0.000 1.353 5 M HN 0.415 nan 8.290 nan 0.000 0.410 6 K N -0.374 120.021 120.400 -0.008 0.000 2.113 6 K HA -0.156 4.164 4.320 0.000 0.000 0.208 6 K C 1.906 178.503 176.600 -0.006 0.000 1.047 6 K CA 1.609 57.892 56.287 -0.006 0.000 0.928 6 K CB -0.322 32.178 32.500 0.001 0.000 0.716 6 K HN 0.361 nan 8.250 nan 0.000 0.446 7 A N 1.594 124.412 122.820 -0.004 0.000 1.933 7 A HA -0.171 4.149 4.320 0.000 0.000 0.218 7 A C 2.055 179.636 177.584 -0.006 0.000 1.175 7 A CA 1.162 53.197 52.037 -0.003 0.000 0.628 7 A CB -0.359 18.639 19.000 -0.002 0.000 0.814 7 A HN 0.215 nan 8.150 nan 0.000 0.444 8 R N -0.737 119.757 120.500 -0.010 0.000 2.097 8 R HA -0.220 4.120 4.340 0.000 0.000 0.236 8 R C 2.292 178.583 176.300 -0.015 0.000 1.135 8 R CA 1.841 57.932 56.100 -0.013 0.000 0.934 8 R CB -0.389 29.901 30.300 -0.017 0.000 0.846 8 R HN 0.630 nan 8.270 nan 0.000 0.431 9 E N 0.389 120.577 120.200 -0.020 0.000 2.065 9 E HA -0.192 4.158 4.350 0.000 0.000 0.201 9 E C 1.859 178.451 176.600 -0.014 0.000 1.016 9 E CA 1.869 58.254 56.400 -0.024 0.000 0.818 9 E CB -0.174 29.506 29.700 -0.033 0.000 0.749 9 E HN 0.130 nan 8.360 nan 0.000 0.453 10 V N 1.085 120.994 119.914 -0.008 0.000 2.282 10 V HA -0.304 3.816 4.120 0.000 0.000 0.249 10 V C 2.384 178.479 176.094 0.003 0.000 1.057 10 V CA 2.169 64.469 62.300 -0.000 0.000 1.032 10 V CB -0.654 31.170 31.823 0.003 0.000 0.645 10 V HN 0.196 nan 8.190 nan 0.000 0.447 11 K N 0.432 120.832 120.400 -0.000 0.000 2.009 11 K HA -0.126 4.194 4.320 0.000 0.000 0.210 11 K C 2.240 178.843 176.600 0.003 0.000 1.049 11 K CA 1.473 57.761 56.287 0.001 0.000 0.929 11 K CB -0.574 31.924 32.500 -0.004 0.000 0.714 11 K HN 0.440 nan 8.250 nan 0.000 0.440 12 R N 0.698 121.198 120.500 -0.000 0.000 2.170 12 R HA -0.103 4.237 4.340 0.000 0.000 0.242 12 R C 2.297 178.608 176.300 0.019 0.000 1.145 12 R CA 0.981 57.085 56.100 0.006 0.000 0.984 12 R CB -0.545 29.756 30.300 0.001 0.000 0.869 12 R HN -0.005 nan 8.270 nan 0.000 0.455 13 V N 1.078 121.001 119.914 0.015 0.000 2.223 13 V HA -0.269 3.852 4.120 0.000 0.000 0.244 13 V C 2.560 178.674 176.094 0.034 0.000 1.045 13 V CA 2.077 64.390 62.300 0.022 0.000 1.000 13 V CB -0.881 30.950 31.823 0.014 0.000 0.635 13 V HN 0.392 nan 8.190 nan 0.000 0.445 14 A N -0.162 122.675 122.820 0.029 0.000 1.883 14 A HA -0.213 4.107 4.320 0.000 0.000 0.217 14 A C 2.219 179.834 177.584 0.052 0.000 1.186 14 A CA 2.150 54.208 52.037 0.036 0.000 0.624 14 A CB -0.745 18.272 19.000 0.028 0.000 0.822 14 A HN 0.513 nan 8.150 nan 0.000 0.444 15 L N -0.805 120.444 121.223 0.044 0.000 2.051 15 L HA -0.306 4.034 4.340 0.000 0.000 0.214 15 L C 3.075 179.993 176.870 0.081 0.000 1.076 15 L CA 1.458 56.326 54.840 0.046 0.000 0.758 15 L CB -0.633 41.424 42.059 -0.003 0.000 0.890 15 L HN 0.467 nan 8.230 nan 0.000 0.433 16 A N -0.520 122.355 122.820 0.092 0.000 1.898 16 A HA -0.196 4.124 4.320 0.000 0.000 0.216 16 A C 1.949 179.617 177.584 0.141 0.000 1.181 16 A CA 1.749 53.876 52.037 0.149 0.000 0.620 16 A CB -0.456 18.623 19.000 0.132 0.000 0.819 16 A HN 0.404 nan 8.150 nan 0.000 0.442 17 D N -0.288 120.169 120.400 0.094 0.000 2.264 17 D HA -0.077 4.563 4.640 0.000 0.000 0.208 17 D C 1.746 178.086 176.300 0.066 0.000 0.966 17 D CA 1.014 55.058 54.000 0.073 0.000 0.864 17 D CB -0.017 40.812 40.800 0.049 0.000 0.933 17 D HN 0.539 nan 8.370 nan 0.000 0.499 18 K N -0.295 120.157 120.400 0.086 0.000 2.017 18 K HA -0.036 4.284 4.320 0.000 0.000 0.207 18 K C 1.811 178.423 176.600 0.021 0.000 1.035 18 K CA 0.676 56.999 56.287 0.060 0.000 0.947 18 K CB -0.085 32.491 32.500 0.127 0.000 0.749 18 K HN 0.036 nan 8.250 nan 0.000 0.443 19 Y N 0.208 120.472 120.300 -0.060 0.000 2.460 19 Y HA -0.069 4.481 4.550 0.000 0.000 0.249 19 Y C 2.142 178.041 175.900 -0.003 0.000 1.024 19 Y CA 0.809 58.845 58.100 -0.108 0.000 1.044 19 Y CB -0.847 37.432 38.460 -0.301 0.000 1.034 19 Y HN -0.103 nan 8.280 nan 0.000 0.470 20 F N 0.369 120.446 119.950 0.212 0.000 2.167 20 F HA -0.366 4.161 4.527 0.000 0.000 0.301 20 F C 2.413 178.250 175.800 0.063 0.000 1.066 20 F CA 1.050 59.114 58.000 0.107 0.000 1.285 20 F CB -1.575 37.471 39.000 0.076 0.000 1.032 20 F HN 0.172 nan 8.300 nan 0.000 0.495 21 A N -0.605 122.358 122.820 0.238 0.000 1.903 21 A HA -0.248 4.072 4.320 0.000 0.000 0.219 21 A C 2.013 179.655 177.584 0.097 0.000 1.191 21 A CA 2.223 54.339 52.037 0.132 0.000 0.638 21 A CB -0.491 18.561 19.000 0.087 0.000 0.823 21 A HN 0.432 nan 8.150 nan 0.000 0.451 22 K N -2.401 118.049 120.400 0.084 0.000 2.536 22 K HA 0.248 4.568 4.320 0.000 0.000 0.203 22 K C 0.848 177.486 176.600 0.065 0.000 1.063 22 K CA -0.239 56.080 56.287 0.053 0.000 1.063 22 K CB 0.696 33.204 32.500 0.013 0.000 0.843 22 K HN 0.138 nan 8.250 nan 0.000 0.521 23 R N -0.681 119.898 120.500 0.133 0.000 2.412 23 R HA 0.242 4.582 4.340 0.000 0.000 0.212 23 R C 1.221 177.680 176.300 0.266 0.000 0.878 23 R CA 0.323 56.521 56.100 0.162 0.000 1.022 23 R CB 0.589 30.976 30.300 0.145 0.000 1.265 23 R HN 0.030 nan 8.270 nan 0.000 0.620 24 A N 2.256 125.287 122.820 0.352 0.000 2.265 24 A HA -0.021 4.299 4.320 0.000 0.000 0.213 24 A C 1.353 178.990 177.584 0.090 0.000 1.255 24 A CA 0.478 52.665 52.037 0.251 0.000 0.862 24 A CB -0.151 18.869 19.000 0.034 0.000 0.852 24 A HN 0.168 nan 8.150 nan 0.000 0.484 25 E N 0.601 120.859 120.200 0.096 0.000 2.122 25 E HA -0.161 4.189 4.350 0.000 0.000 0.190 25 E C 2.101 178.729 176.600 0.046 0.000 0.977 25 E CA 0.968 57.399 56.400 0.051 0.000 0.820 25 E CB -1.039 28.687 29.700 0.044 0.000 0.770 25 E HN 0.779 nan 8.360 nan 0.000 0.462 26 L N 1.511 122.775 121.223 0.068 0.000 2.010 26 L HA -0.322 4.018 4.340 0.000 0.000 0.219 26 L C 2.370 179.272 176.870 0.053 0.000 1.077 26 L CA 2.925 57.803 54.840 0.064 0.000 0.773 26 L CB -1.143 40.973 42.059 0.095 0.000 0.892 26 L HN 0.002 nan 8.230 nan 0.000 0.436 27 K N 1.822 122.256 120.400 0.056 0.000 2.074 27 K HA -0.082 4.238 4.320 0.000 0.000 0.209 27 K C 2.056 178.667 176.600 0.020 0.000 1.048 27 K CA 1.737 58.047 56.287 0.038 0.000 0.926 27 K CB -1.262 31.246 32.500 0.013 0.000 0.713 27 K HN 0.436 nan 8.250 nan 0.000 0.444 28 A N 0.272 123.098 122.820 0.010 0.000 2.178 28 A HA 0.043 4.363 4.320 0.000 0.000 0.218 28 A C 1.765 179.352 177.584 0.005 0.000 1.157 28 A CA 1.323 53.362 52.037 0.003 0.000 0.689 28 A CB -0.619 18.380 19.000 -0.001 0.000 0.787 28 A HN 0.411 nan 8.150 nan 0.000 0.465 29 I N -2.629 117.946 120.570 0.009 0.000 4.021 29 I HA 0.140 4.310 4.170 0.000 0.000 0.245 29 I C 1.666 177.784 176.117 0.002 0.000 1.093 29 I CA -0.232 61.068 61.300 -0.000 0.000 1.702 29 I CB -0.486 37.509 38.000 -0.007 0.000 1.597 29 I HN 0.063 nan 8.210 nan 0.000 0.443 30 I N 1.490 122.063 120.570 0.005 0.000 2.044 30 I HA -0.315 3.855 4.170 0.000 0.000 0.234 30 I C 2.431 178.586 176.117 0.063 0.000 1.031 30 I CA 1.871 63.178 61.300 0.012 0.000 1.305 30 I CB -0.759 37.266 38.000 0.042 0.000 1.026 30 I HN 0.131 nan 8.210 nan 0.000 0.392 31 S N -0.462 115.290 115.700 0.087 0.000 2.571 31 S HA -0.138 4.332 4.470 0.000 0.000 0.245 31 S C 0.539 175.174 174.600 0.058 0.000 0.976 31 S CA 0.644 58.898 58.200 0.091 0.000 0.954 31 S CB -0.948 62.298 63.200 0.077 0.000 0.756 31 S HN 0.562 nan 8.310 nan 0.000 0.535 32 D N 0.216 120.640 120.400 0.039 0.000 2.229 32 D HA 0.198 4.838 4.640 0.000 0.000 0.249 32 D C -0.106 176.207 176.300 0.022 0.000 1.027 32 D CA -0.675 53.339 54.000 0.023 0.000 0.923 32 D CB 0.968 41.775 40.800 0.011 0.000 1.174 32 D HN -0.165 nan 8.370 nan 0.000 0.443 33 V N 4.144 124.069 119.914 0.018 0.000 2.568 33 V HA 0.024 4.144 4.120 0.000 0.000 0.270 33 V C 0.190 176.287 176.094 0.005 0.000 0.963 33 V CA 0.862 63.172 62.300 0.016 0.000 1.161 33 V CB -1.420 30.410 31.823 0.011 0.000 0.969 33 V HN 0.528 nan 8.190 nan 0.000 0.464 34 N N 2.296 120.997 118.700 0.002 0.000 2.483 34 N HA 0.585 5.325 4.740 0.000 0.000 0.153 34 N C 0.507 176.000 175.510 -0.027 0.000 1.848 34 N CA 0.099 53.137 53.050 -0.019 0.000 1.345 34 N CB 0.007 38.472 38.487 -0.037 0.000 0.966 34 N HN 0.585 nan 8.380 nan 0.000 0.590 41 W N 1.296 122.603 121.300 0.010 0.000 3.775 41 W HA 0.183 4.843 4.660 0.000 0.000 0.315 41 W C -0.381 176.146 176.519 0.013 0.000 1.169 41 W CA -0.554 56.798 57.345 0.011 0.000 1.266 41 W CB 1.898 31.366 29.460 0.014 0.000 1.269 41 W HN 0.784 nan 8.180 nan 0.000 0.471 42 N N 2.724 121.298 118.700 -0.210 0.000 2.244 42 N HA -0.137 4.603 4.740 0.000 0.000 0.183 42 N C 1.646 176.997 175.510 -0.265 0.000 1.016 42 N CA 1.974 54.895 53.050 -0.216 0.000 0.866 42 N CB 0.211 38.551 38.487 -0.245 0.000 0.980 42 N HN 0.555 nan 8.380 nan 0.000 0.430 43 A N 0.853 123.343 122.820 -0.551 0.000 1.851 43 A HA -0.107 4.213 4.320 0.000 0.000 0.216 43 A C 2.480 180.028 177.584 -0.061 0.000 1.195 43 A CA 1.649 53.478 52.037 -0.348 0.000 0.622 43 A CB -0.984 17.724 19.000 -0.487 0.000 0.831 43 A HN 0.157 nan 8.150 nan 0.000 0.444 44 V N -0.067 119.912 119.914 0.107 0.000 2.490 44 V HA -0.219 3.901 4.120 0.000 0.000 0.250 44 V C 2.475 178.635 176.094 0.110 0.000 1.061 44 V CA 1.730 64.142 62.300 0.186 0.000 1.064 44 V CB -0.758 31.241 31.823 0.294 0.000 0.670 44 V HN 0.619 nan 8.190 nan 0.000 0.461 45 L N -0.143 121.124 121.223 0.072 0.000 2.187 45 L HA -0.146 4.194 4.340 0.000 0.000 0.213 45 L C 2.216 179.104 176.870 0.029 0.000 1.100 45 L CA 1.602 56.471 54.840 0.047 0.000 0.765 45 L CB -0.192 41.880 42.059 0.021 0.000 0.904 45 L HN 0.216 nan 8.230 nan 0.000 0.437 46 K N -0.842 119.564 120.400 0.010 0.000 2.353 46 K HA 0.088 4.408 4.320 0.000 0.000 0.195 46 K C 1.644 178.258 176.600 0.024 0.000 1.031 46 K CA 0.159 56.449 56.287 0.005 0.000 1.079 46 K CB 0.189 32.674 32.500 -0.024 0.000 0.857 46 K HN 0.218 nan 8.250 nan 0.000 0.535 47 L N 2.368 123.620 121.223 0.048 0.000 2.141 47 L HA -0.155 4.185 4.340 0.000 0.000 0.209 47 L C 1.484 178.398 176.870 0.073 0.000 1.094 47 L CA 1.758 56.637 54.840 0.064 0.000 0.763 47 L CB -0.478 41.639 42.059 0.097 0.000 0.908 47 L HN 0.086 nan 8.230 nan 0.000 0.437 48 Q N -0.981 118.879 119.800 0.100 0.000 2.591 48 Q HA -0.043 4.297 4.340 0.000 0.000 0.219 48 Q C 0.255 176.300 176.000 0.075 0.000 0.981 48 Q CA 0.731 56.619 55.803 0.141 0.000 0.945 48 Q CB -2.074 26.779 28.738 0.191 0.000 0.985 48 Q HN 0.360 nan 8.270 nan 0.000 0.542 49 T N 1.748 116.321 114.554 0.030 0.000 3.364 49 T HA 0.510 4.860 4.350 0.000 0.000 0.323 49 T C 0.505 175.179 174.700 -0.044 0.000 1.323 49 T CA -0.009 62.089 62.100 -0.003 0.000 1.073 49 T CB -0.288 68.579 68.868 -0.002 0.000 1.150 49 T HN 0.579 nan 8.240 nan 0.000 0.727 50 L N 0.875 122.039 121.223 -0.099 0.000 1.998 50 L HA 0.247 4.587 4.340 0.000 0.000 0.230 50 L C -1.287 175.388 176.870 -0.324 0.000 1.211 50 L CA -0.614 54.120 54.840 -0.176 0.000 1.390 50 L CB -0.878 41.086 42.059 -0.159 0.000 2.641 50 L HN 0.186 nan 8.230 nan 0.000 0.506 51 P HA 0.024 nan 4.420 nan 0.000 0.214 51 P C 1.051 178.180 177.300 -0.284 0.000 1.167 51 P CA 1.348 64.100 63.100 -0.579 0.000 0.882 51 P CB 0.150 31.266 31.700 -0.974 0.000 0.777 52 R N 0.137 120.574 120.500 -0.106 0.000 3.937 52 R HA -0.259 4.081 4.340 0.000 0.000 0.317 52 R C 1.380 177.696 176.300 0.026 0.000 0.307 52 R CA 2.597 58.693 56.100 -0.007 0.000 1.084 52 R CB -2.388 27.885 30.300 -0.046 0.000 0.948 52 R HN 0.102 nan 8.270 nan 0.000 0.579 53 D N -0.389 119.999 120.400 -0.020 0.000 2.315 53 D HA -0.086 4.554 4.640 0.000 0.000 0.211 53 D C 1.547 177.862 176.300 0.025 0.000 0.977 53 D CA 1.573 55.572 54.000 -0.001 0.000 0.894 53 D CB -0.216 40.570 40.800 -0.025 0.000 0.910 53 D HN 0.417 nan 8.370 nan 0.000 0.490 54 S N -0.687 115.003 115.700 -0.016 0.000 2.507 54 S HA -0.043 4.427 4.470 0.000 0.000 0.235 54 S C 0.935 175.745 174.600 0.350 0.000 0.988 54 S CA 0.012 58.217 58.200 0.008 0.000 0.944 54 S CB -0.079 62.917 63.200 -0.340 0.000 0.762 54 S HN 0.006 nan 8.310 nan 0.000 0.526 55 S N 2.962 118.911 115.700 0.415 0.000 2.579 55 S HA 0.193 4.663 4.470 0.000 0.000 0.275 55 S C -1.155 173.540 174.600 0.157 0.000 1.345 55 S CA -0.799 57.625 58.200 0.372 0.000 1.031 55 S CB 1.167 64.487 63.200 0.200 0.000 0.892 55 S HN 0.463 nan 8.310 nan 0.000 0.529 56 P HA -0.011 nan 4.420 nan 0.000 0.214 56 P C 0.366 177.665 177.300 -0.001 0.000 1.162 56 P CA 0.766 63.878 63.100 0.020 0.000 0.871 56 P CB -0.069 31.616 31.700 -0.025 0.000 0.783 57 S N 0.386 116.074 115.700 -0.020 0.000 3.188 57 S HA 0.114 4.584 4.470 0.000 0.000 0.257 57 S C 1.107 175.700 174.600 -0.012 0.000 1.163 57 S CA 0.190 58.377 58.200 -0.021 0.000 1.259 57 S CB -0.937 62.245 63.200 -0.030 0.000 0.995 57 S HN 0.219 nan 8.310 nan 0.000 0.474 58 R N -0.191 120.306 120.500 -0.005 0.000 2.531 58 R HA 0.171 4.511 4.340 0.000 0.000 0.316 58 R C 0.349 176.636 176.300 -0.021 0.000 0.955 58 R CA -0.101 55.995 56.100 -0.006 0.000 1.120 58 R CB 0.552 30.861 30.300 0.014 0.000 1.361 58 R HN 0.443 nan 8.270 nan 0.000 0.534 59 Q N 1.197 120.979 119.800 -0.030 0.000 2.308 59 Q HA 0.219 4.559 4.340 0.000 0.000 0.207 59 Q C 0.426 176.377 176.000 -0.083 0.000 1.035 59 Q CA -0.107 55.665 55.803 -0.052 0.000 1.008 59 Q CB 0.758 29.465 28.738 -0.052 0.000 1.168 59 Q HN 0.162 nan 8.270 nan 0.000 0.565 60 R N -0.474 119.953 120.500 -0.122 0.000 2.517 60 R HA 0.182 4.522 4.340 0.000 0.000 0.434 60 R C -0.272 175.863 176.300 -0.274 0.000 0.884 60 R CA 0.044 56.045 56.100 -0.166 0.000 1.090 60 R CB -0.335 29.885 30.300 -0.133 0.000 1.601 60 R HN 0.741 nan 8.270 nan 0.000 0.579 61 N N 1.607 120.108 118.700 -0.332 0.000 3.347 61 N HA -0.365 4.375 4.740 0.000 0.000 0.188 61 N C -1.030 174.254 175.510 -0.377 0.000 0.246 61 N CA 2.671 55.389 53.050 -0.555 0.000 2.183 61 N CB -0.864 36.790 38.487 -1.390 0.000 1.294 61 N HN 0.541 nan 8.380 nan 0.000 0.397 62 R N -1.750 118.526 120.500 -0.373 0.000 1.008 62 R HA -0.167 4.173 4.340 0.000 0.000 0.429 62 R C -0.457 175.904 176.300 0.102 0.000 1.364 62 R CA 0.492 56.539 56.100 -0.089 0.000 1.225 62 R CB -1.489 28.776 30.300 -0.058 0.000 3.501 62 R HN 0.752 nan 8.270 nan 0.000 0.510 63 C N 3.274 122.697 119.300 0.206 0.000 2.517 63 C HA 0.029 4.489 4.460 0.000 0.000 0.403 63 C C 2.144 177.240 174.990 0.176 0.000 1.467 63 C CA 0.219 59.389 59.018 0.253 0.000 1.542 63 C CB -0.071 27.766 27.740 0.160 0.000 2.482 63 C HN 0.839 nan 8.230 nan 0.000 0.610 64 R N 2.921 123.546 120.500 0.209 0.000 2.154 64 R HA -0.152 4.188 4.340 0.000 0.000 0.248 64 R C 2.060 178.413 176.300 0.088 0.000 1.155 64 R CA 2.311 58.493 56.100 0.137 0.000 0.979 64 R CB -0.220 30.162 30.300 0.137 0.000 0.869 64 R HN 0.930 nan 8.270 nan 0.000 0.452 65 Q N -1.632 118.217 119.800 0.082 0.000 1.940 65 Q HA -0.013 4.327 4.340 0.000 0.000 0.200 65 Q C 2.037 178.067 176.000 0.050 0.000 0.977 65 Q CA 2.194 58.030 55.803 0.056 0.000 0.841 65 Q CB -0.139 28.626 28.738 0.045 0.000 0.901 65 Q HN 0.482 nan 8.270 nan 0.000 0.446 66 T N -3.500 111.086 114.554 0.054 0.000 2.668 66 T HA 0.169 4.519 4.350 0.000 0.000 0.258 66 T C 1.329 176.058 174.700 0.047 0.000 1.051 66 T CA 0.922 63.049 62.100 0.046 0.000 1.155 66 T CB -0.365 68.531 68.868 0.046 0.000 0.864 66 T HN 0.543 nan 8.240 nan 0.000 0.413 67 G N 0.831 109.670 108.800 0.065 0.000 2.174 67 G HA2 -0.119 3.841 3.960 0.000 0.000 0.140 67 G HA3 -0.119 3.841 3.960 0.000 0.000 0.140 67 G C 0.032 174.959 174.900 0.045 0.000 1.031 67 G CA -0.485 44.645 45.100 0.051 0.000 0.728 67 G HN 0.562 nan 8.290 nan 0.000 0.496 68 R N 1.275 121.820 120.500 0.076 0.000 2.638 68 R HA 0.089 4.429 4.340 0.000 0.000 0.351 68 R C -0.983 175.352 176.300 0.059 0.000 0.871 68 R CA -0.115 56.032 56.100 0.079 0.000 1.091 68 R CB 0.660 31.031 30.300 0.118 0.000 0.900 68 R HN 0.190 nan 8.270 nan 0.000 0.405 69 P HA -0.145 nan 4.420 nan 0.000 0.236 69 P C 0.005 177.189 177.300 -0.194 0.000 1.172 69 P CA 1.291 64.303 63.100 -0.147 0.000 0.759 69 P CB 0.299 31.869 31.700 -0.217 0.000 0.843 70 H N 0.126 119.231 119.070 0.059 0.000 5.067 70 H HA 0.282 4.838 4.556 0.000 0.000 0.118 70 H C 0.967 176.374 175.328 0.130 0.000 1.355 70 H CA 0.289 56.381 56.048 0.073 0.000 0.741 70 H CB -0.805 28.989 29.762 0.054 0.000 1.615 70 H HN -0.089 nan 8.280 nan 0.000 0.266 71 G N 1.361 110.332 108.800 0.284 0.000 2.249 71 G HA2 0.038 3.998 3.960 0.000 0.000 0.281 71 G HA3 0.038 3.998 3.960 0.000 0.000 0.281 71 G C -0.691 174.360 174.900 0.253 0.000 0.862 71 G CA 0.656 45.876 45.100 0.200 0.000 1.237 71 G HN 0.204 nan 8.290 nan 0.000 0.340 72 F N 2.623 122.626 119.950 0.087 0.000 2.588 72 F HA 0.704 5.231 4.527 0.000 0.000 0.314 72 F C -0.733 175.122 175.800 0.090 0.000 1.069 72 F CA -1.434 56.615 58.000 0.082 0.000 0.931 72 F CB 1.776 40.814 39.000 0.064 0.000 1.260 72 F HN 0.181 nan 8.300 nan 0.000 0.465 73 L N 6.714 127.470 121.223 -0.778 0.000 2.427 73 L HA 0.436 4.776 4.340 0.000 0.000 0.264 73 L C 0.892 177.372 176.870 -0.650 0.000 0.989 73 L CA -0.687 53.906 54.840 -0.412 0.000 0.865 73 L CB 1.750 43.775 42.059 -0.057 0.000 1.209 73 L HN 0.763 nan 8.230 nan 0.000 0.430 74 R N 0.892 121.253 120.500 -0.232 0.000 2.153 74 R HA -0.283 4.057 4.340 0.000 0.000 0.252 74 R C 1.911 178.123 176.300 -0.146 0.000 1.158 74 R CA 1.954 58.063 56.100 0.016 0.000 0.975 74 R CB -0.119 30.261 30.300 0.134 0.000 0.871 74 R HN 0.416 nan 8.270 nan 0.000 0.450 75 K N 0.911 121.147 120.400 -0.273 0.000 1.978 75 K HA -0.153 4.167 4.320 0.000 0.000 0.214 75 K C 1.575 177.872 176.600 -0.505 0.000 1.049 75 K CA 1.890 57.897 56.287 -0.466 0.000 0.939 75 K CB -0.481 31.551 32.500 -0.780 0.000 0.721 75 K HN 0.138 nan 8.250 nan 0.000 0.441 76 F N -0.458 119.396 119.950 -0.159 0.000 2.615 76 F HA 0.258 4.785 4.527 0.000 0.000 0.297 76 F C 1.590 177.293 175.800 -0.161 0.000 1.124 76 F CA 0.500 58.418 58.000 -0.137 0.000 1.451 76 F CB -0.056 38.866 39.000 -0.131 0.000 1.103 76 F HN 0.380 nan 8.300 nan 0.000 0.569 77 G N 0.911 109.605 108.800 -0.178 0.000 2.153 77 G HA2 -0.278 3.682 3.960 0.000 0.000 0.252 77 G HA3 -0.278 3.682 3.960 0.000 0.000 0.252 77 G C -0.286 174.579 174.900 -0.059 0.000 0.994 77 G CA 0.073 45.090 45.100 -0.139 0.000 0.698 77 G HN 0.198 nan 8.290 nan 0.000 0.521 78 L N 0.395 121.511 121.223 -0.179 0.000 2.301 78 L HA 0.786 5.126 4.340 0.000 0.000 0.264 78 L C 1.113 177.952 176.870 -0.052 0.000 1.016 78 L CA -0.218 54.609 54.840 -0.021 0.000 0.821 78 L CB 1.712 43.773 42.059 0.003 0.000 1.346 78 L HN 0.427 nan 8.230 nan 0.000 0.429 79 S N 0.051 115.796 115.700 0.074 0.000 2.589 79 S HA 0.170 4.640 4.470 0.000 0.000 0.265 79 S C 1.215 175.831 174.600 0.027 0.000 1.342 79 S CA 0.119 58.379 58.200 0.100 0.000 1.005 79 S CB 0.395 63.663 63.200 0.113 0.000 0.909 79 S HN 0.707 nan 8.310 nan 0.000 0.555 80 R N 0.861 121.388 120.500 0.045 0.000 2.154 80 R HA -0.158 4.182 4.340 0.000 0.000 0.248 80 R C 1.672 177.963 176.300 -0.014 0.000 1.155 80 R CA 2.089 58.197 56.100 0.013 0.000 0.979 80 R CB -0.917 29.403 30.300 0.034 0.000 0.869 80 R HN 0.756 nan 8.270 nan 0.000 0.452 81 I N 0.897 121.468 120.570 0.002 0.000 2.141 81 I HA -0.190 3.980 4.170 0.000 0.000 0.236 81 I C 2.010 178.108 176.117 -0.032 0.000 1.071 81 I CA 1.008 62.302 61.300 -0.011 0.000 1.345 81 I CB -0.428 37.576 38.000 0.007 0.000 1.066 81 I HN 0.045 nan 8.210 nan 0.000 0.406 82 K N 1.182 121.569 120.400 -0.021 0.000 2.052 82 K HA -0.179 4.141 4.320 0.000 0.000 0.215 82 K C 2.130 178.681 176.600 -0.083 0.000 1.053 82 K CA 1.330 57.597 56.287 -0.034 0.000 0.934 82 K CB -1.414 31.081 32.500 -0.008 0.000 0.717 82 K HN 0.216 nan 8.250 nan 0.000 0.450 83 V N 1.485 121.323 119.914 -0.126 0.000 2.277 83 V HA -0.304 3.816 4.120 0.000 0.000 0.253 83 V C 2.714 178.658 176.094 -0.251 0.000 1.067 83 V CA 2.409 64.549 62.300 -0.267 0.000 1.047 83 V CB -0.556 31.054 31.823 -0.355 0.000 0.649 83 V HN 0.391 nan 8.190 nan 0.000 0.447 84 R N -0.133 120.270 120.500 -0.163 0.000 2.062 84 R HA -0.177 4.163 4.340 0.000 0.000 0.229 84 R C 2.406 178.652 176.300 -0.090 0.000 1.128 84 R CA 1.820 57.846 56.100 -0.122 0.000 0.960 84 R CB -0.282 29.970 30.300 -0.080 0.000 0.855 84 R HN 0.639 nan 8.270 nan 0.000 0.432 85 E N -0.508 119.651 120.200 -0.069 0.000 2.209 85 E HA -0.193 4.157 4.350 0.000 0.000 0.196 85 E C 1.405 177.975 176.600 -0.050 0.000 0.993 85 E CA 1.318 57.690 56.400 -0.047 0.000 0.819 85 E CB 0.057 29.738 29.700 -0.032 0.000 0.745 85 E HN 0.506 nan 8.360 nan 0.000 0.477 86 A N 0.411 123.189 122.820 -0.070 0.000 1.920 86 A HA 0.285 4.605 4.320 0.000 0.000 0.209 86 A C 2.323 179.861 177.584 -0.077 0.000 1.229 86 A CA 0.782 52.781 52.037 -0.064 0.000 0.671 86 A CB -0.543 18.419 19.000 -0.063 0.000 0.886 86 A HN 0.316 nan 8.150 nan 0.000 0.461 87 A N -0.277 122.468 122.820 -0.124 0.000 1.958 87 A HA -0.231 4.089 4.320 0.000 0.000 0.221 87 A C 2.101 179.641 177.584 -0.074 0.000 1.178 87 A CA 2.249 54.209 52.037 -0.128 0.000 0.642 87 A CB -0.560 18.323 19.000 -0.196 0.000 0.816 87 A HN 0.426 nan 8.150 nan 0.000 0.453 88 M N -1.024 118.539 119.600 -0.062 0.000 2.319 88 M HA -0.005 4.475 4.480 0.000 0.000 0.265 88 M C 1.891 178.174 176.300 -0.028 0.000 1.068 88 M CA 1.111 56.387 55.300 -0.040 0.000 1.118 88 M CB -1.019 31.560 32.600 -0.036 0.000 1.395 88 M HN 0.402 nan 8.290 nan 0.000 0.435 89 R N 0.045 120.527 120.500 -0.029 0.000 2.313 89 R HA 0.168 4.508 4.340 0.000 0.000 0.199 89 R C 0.849 177.140 176.300 -0.015 0.000 0.958 89 R CA 0.552 56.640 56.100 -0.019 0.000 1.047 89 R CB -0.129 30.161 30.300 -0.018 0.000 0.955 89 R HN 0.558 nan 8.270 nan 0.000 0.481 90 G N 1.539 110.327 108.800 -0.019 0.000 2.212 90 G HA2 -0.224 3.736 3.960 0.000 0.000 0.255 90 G HA3 -0.224 3.736 3.960 0.000 0.000 0.255 90 G C 0.474 175.370 174.900 -0.007 0.000 1.062 90 G CA 0.106 45.200 45.100 -0.011 0.000 0.815 90 G HN 0.272 nan 8.290 nan 0.000 0.497 91 E N -0.722 119.470 120.200 -0.014 0.000 2.060 91 E HA 0.097 4.447 4.350 0.000 0.000 0.189 91 E C 1.353 177.958 176.600 0.009 0.000 0.974 91 E CA 0.531 56.928 56.400 -0.005 0.000 0.808 91 E CB 0.223 29.915 29.700 -0.014 0.000 0.768 91 E HN 0.622 nan 8.360 nan 0.000 0.453 92 I N 4.125 124.695 120.570 0.001 0.000 2.441 92 I HA 0.080 4.250 4.170 0.000 0.000 0.287 92 I C -2.023 174.126 176.117 0.054 0.000 1.049 92 I CA -1.987 59.340 61.300 0.047 0.000 1.381 92 I CB 0.469 38.488 38.000 0.033 0.000 1.409 92 I HN -0.133 nan 8.210 nan 0.000 0.523 93 P HA 0.172 nan 4.420 nan 0.000 0.276 93 P C 0.651 177.989 177.300 0.063 0.000 1.230 93 P CA -0.088 63.043 63.100 0.052 0.000 0.776 93 P CB 1.133 32.858 31.700 0.043 0.000 0.888 94 G N 1.674 110.501 108.800 0.044 0.000 2.180 94 G HA2 -0.269 3.691 3.960 0.000 0.000 0.263 94 G HA3 -0.269 3.691 3.960 0.000 0.000 0.263 94 G C -0.229 174.707 174.900 0.060 0.000 0.989 94 G CA 0.248 45.375 45.100 0.044 0.000 0.692 94 G HN 0.606 nan 8.290 nan 0.000 0.526 95 L N 0.743 122.006 121.223 0.066 0.000 2.265 95 L HA 0.810 5.150 4.340 0.000 0.000 0.289 95 L C 0.122 177.007 176.870 0.025 0.000 1.033 95 L CA -0.615 54.265 54.840 0.067 0.000 0.814 95 L CB 0.825 42.925 42.059 0.069 0.000 1.203 95 L HN 0.467 nan 8.230 nan 0.000 0.423 96 K N 3.007 123.426 120.400 0.032 0.000 2.522 96 K HA 0.544 4.864 4.320 0.000 0.000 0.275 96 K C -1.151 175.470 176.600 0.034 0.000 1.006 96 K CA -1.092 55.208 56.287 0.022 0.000 0.890 96 K CB 1.032 33.547 32.500 0.026 0.000 1.475 96 K HN 0.122 nan 8.250 nan 0.000 0.441 97 K N 1.297 121.714 120.400 0.029 0.000 2.402 97 K HA 0.116 4.436 4.320 0.000 0.000 0.279 97 K C 0.058 176.705 176.600 0.078 0.000 1.082 97 K CA 0.179 56.491 56.287 0.042 0.000 1.080 97 K CB 0.469 32.984 32.500 0.025 0.000 0.899 97 K HN 0.693 nan 8.250 nan 0.000 0.469 98 A N 2.821 125.715 122.820 0.123 0.000 2.346 98 A HA 0.459 4.779 4.320 0.000 0.000 0.252 98 A C 0.051 177.788 177.584 0.255 0.000 1.089 98 A CA -0.187 51.979 52.037 0.215 0.000 0.797 98 A CB 0.367 19.541 19.000 0.291 0.000 1.047 98 A HN 0.787 nan 8.150 nan 0.000 0.494 99 S N -1.030 114.909 115.700 0.398 0.000 2.606 99 S HA 0.622 5.092 4.470 0.000 0.000 0.290 99 S C -0.974 173.898 174.600 0.454 0.000 1.103 99 S CA -0.218 58.135 58.200 0.255 0.000 0.870 99 S CB -0.221 63.026 63.200 0.078 0.000 1.077 99 S HN 2.228 nan 8.310 nan 0.000 0.448 100 W N 0.000 121.301 121.300 0.002 0.000 2.388 100 W HA 0.000 4.660 4.660 0.000 0.000 0.303 100 W CA 0.000 57.346 57.345 0.002 0.000 1.226 100 W CB 0.000 29.462 29.460 0.003 0.000 1.126 100 W HN 0.000 nan 8.180 nan 0.000 0.535