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 1luj_1_B DATA FIRST_RESID 5 DATA SEQUENCE GAPAKSPEEM YIQQKVRVLL MLRKMGSNLT ASEEEFLRTY AGVVSSQLSQ DATA SEQUENCE LPQHSIDQAA EDVVMAFSRS E 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 5 G HA2 0.000 nan 3.960 nan 0.000 0.000 5 G HA3 0.000 3.960 3.960 -0.000 0.000 0.000 5 G C 0.000 174.904 174.900 0.006 0.000 0.000 5 G CA 0.000 45.106 45.100 0.010 0.000 0.000 6 A N 0.811 123.634 122.820 0.006 0.000 2.482 6 A HA 0.536 4.856 4.320 -0.000 0.000 0.249 6 A C 0.191 177.777 177.584 0.003 0.000 1.114 6 A CA 0.695 52.735 52.037 0.004 0.000 0.797 6 A CB -0.560 18.443 19.000 0.005 0.000 1.067 6 A HN 0.591 nan 8.150 nan 0.000 0.514 7 P HA -0.045 nan 4.420 nan 0.000 0.203 7 P C 0.303 177.605 177.300 0.003 0.000 1.087 7 P CA 2.340 65.441 63.100 0.002 0.000 0.952 7 P CB -0.047 31.654 31.700 0.003 0.000 0.758 8 A N -2.075 120.749 122.820 0.006 0.000 2.573 8 A HA 0.393 4.712 4.320 -0.000 0.000 0.312 8 A C -0.617 176.973 177.584 0.010 0.000 1.041 8 A CA -0.633 51.409 52.037 0.008 0.000 0.880 8 A CB 0.410 19.416 19.000 0.010 0.000 1.249 8 A HN -0.019 nan 8.150 nan 0.000 0.385 9 K N 1.219 121.625 120.400 0.011 0.000 2.577 9 K HA 0.440 4.760 4.320 -0.000 0.000 0.210 9 K C 0.098 176.705 176.600 0.012 0.000 1.048 9 K CA 0.824 57.117 56.287 0.010 0.000 1.188 9 K CB 0.324 32.830 32.500 0.010 0.000 0.910 9 K HN 1.120 nan 8.250 nan 0.000 0.483 10 S N -3.148 112.561 115.700 0.014 0.000 2.614 10 S HA 0.279 4.749 4.470 -0.000 0.000 0.280 10 S C -2.688 171.924 174.600 0.021 0.000 1.111 10 S CA -1.225 56.984 58.200 0.014 0.000 0.847 10 S CB 1.383 64.591 63.200 0.014 0.000 1.079 10 S HN -0.211 nan 8.310 nan 0.000 0.452 11 P HA -0.171 nan 4.420 nan 0.000 0.215 11 P C 1.555 178.883 177.300 0.046 0.000 1.157 11 P CA 1.786 64.901 63.100 0.026 0.000 0.874 11 P CB 0.065 31.769 31.700 0.007 0.000 0.790 12 E N 0.432 120.646 120.200 0.023 0.000 2.049 12 E HA -0.267 4.083 4.350 -0.000 0.000 0.198 12 E C 1.662 178.306 176.600 0.073 0.000 1.007 12 E CA 1.493 57.910 56.400 0.029 0.000 0.809 12 E CB -0.384 29.321 29.700 0.008 0.000 0.749 12 E HN 0.318 nan 8.360 nan 0.000 0.450 13 E N -0.458 119.767 120.200 0.041 0.000 2.347 13 E HA -0.146 4.204 4.350 -0.000 0.000 0.196 13 E C 1.878 178.496 176.600 0.029 0.000 1.008 13 E CA 0.619 57.031 56.400 0.020 0.000 0.852 13 E CB -0.016 29.690 29.700 0.010 0.000 0.783 13 E HN 0.266 nan 8.360 nan 0.000 0.505 14 M N -0.265 119.367 119.600 0.055 0.000 2.156 14 M HA -0.104 4.376 4.480 -0.000 0.000 0.264 14 M C 1.913 178.258 176.300 0.074 0.000 1.067 14 M CA 1.282 56.612 55.300 0.050 0.000 1.131 14 M CB -0.301 32.329 32.600 0.051 0.000 1.368 14 M HN 0.129 nan 8.290 nan 0.000 0.416 15 Y N 0.311 120.597 120.300 -0.023 0.000 2.070 15 Y HA -0.249 4.301 4.550 -0.000 0.000 0.280 15 Y C 1.949 177.839 175.900 -0.015 0.000 1.148 15 Y CA 2.207 60.294 58.100 -0.022 0.000 1.125 15 Y CB -0.426 38.023 38.460 -0.017 0.000 0.975 15 Y HN 0.192 nan 8.280 nan 0.000 0.492 16 I N -0.002 120.644 120.570 0.127 0.000 2.151 16 I HA -0.378 3.792 4.170 -0.000 0.000 0.243 16 I C 2.478 178.577 176.117 -0.029 0.000 1.080 16 I CA 1.821 63.139 61.300 0.030 0.000 1.339 16 I CB -0.505 37.347 38.000 -0.246 0.000 1.039 16 I HN 0.297 nan 8.210 nan 0.000 0.409 17 Q N 0.671 120.443 119.800 -0.047 0.000 2.061 17 Q HA -0.267 4.072 4.340 -0.000 0.000 0.204 17 Q C 2.177 178.152 176.000 -0.042 0.000 0.984 17 Q CA 1.920 57.701 55.803 -0.036 0.000 0.846 17 Q CB -0.120 28.605 28.738 -0.022 0.000 0.902 17 Q HN 0.494 nan 8.270 nan 0.000 0.421 18 Q N -0.529 119.225 119.800 -0.078 0.000 2.083 18 Q HA -0.149 4.191 4.340 -0.000 0.000 0.198 18 Q C 2.018 177.924 176.000 -0.157 0.000 0.969 18 Q CA 1.327 57.066 55.803 -0.107 0.000 0.838 18 Q CB -0.150 28.517 28.738 -0.119 0.000 0.900 18 Q HN 0.241 nan 8.270 nan 0.000 0.436 19 K N 0.503 120.743 120.400 -0.266 0.000 2.063 19 K HA -0.166 4.154 4.320 -0.000 0.000 0.208 19 K C 1.971 178.504 176.600 -0.112 0.000 1.048 19 K CA 1.170 57.256 56.287 -0.336 0.000 0.928 19 K CB -0.024 32.095 32.500 -0.634 0.000 0.713 19 K HN 0.002 nan 8.250 nan 0.000 0.442 20 V N 1.131 121.097 119.914 0.086 0.000 2.295 20 V HA -0.264 3.856 4.120 -0.000 0.000 0.246 20 V C 2.533 178.658 176.094 0.051 0.000 1.049 20 V CA 2.208 64.611 62.300 0.171 0.000 1.024 20 V CB -0.538 31.373 31.823 0.146 0.000 0.648 20 V HN 0.424 nan 8.190 nan 0.000 0.447 21 R N -0.244 120.259 120.500 0.005 0.000 2.083 21 R HA -0.160 4.179 4.340 -0.000 0.000 0.237 21 R C 2.179 178.465 176.300 -0.024 0.000 1.137 21 R CA 2.036 58.129 56.100 -0.012 0.000 0.951 21 R CB -0.479 29.807 30.300 -0.023 0.000 0.851 21 R HN 0.359 nan 8.270 nan 0.000 0.434 22 V N 1.209 121.092 119.914 -0.052 0.000 2.343 22 V HA -0.241 3.879 4.120 -0.000 0.000 0.247 22 V C 2.340 178.405 176.094 -0.047 0.000 1.051 22 V CA 1.785 64.048 62.300 -0.061 0.000 1.036 22 V CB -0.380 31.384 31.823 -0.099 0.000 0.654 22 V HN 0.364 nan 8.190 nan 0.000 0.451 23 L N -0.858 120.338 121.223 -0.046 0.000 2.131 23 L HA -0.168 4.172 4.340 -0.000 0.000 0.210 23 L C 2.347 179.220 176.870 0.005 0.000 1.092 23 L CA 1.318 56.145 54.840 -0.021 0.000 0.759 23 L CB -0.461 41.599 42.059 0.002 0.000 0.903 23 L HN 0.323 nan 8.230 nan 0.000 0.435 24 L N -1.464 119.767 121.223 0.012 0.000 2.109 24 L HA -0.183 4.157 4.340 -0.000 0.000 0.207 24 L C 2.686 179.557 176.870 0.001 0.000 1.086 24 L CA 0.809 55.656 54.840 0.012 0.000 0.760 24 L CB -0.329 41.737 42.059 0.012 0.000 0.910 24 L HN 0.316 nan 8.230 nan 0.000 0.437 25 M N -0.515 119.081 119.600 -0.006 0.000 2.123 25 M HA -0.176 4.304 4.480 -0.000 0.000 0.263 25 M C 2.354 178.653 176.300 -0.002 0.000 1.069 25 M CA 1.560 56.857 55.300 -0.005 0.000 1.133 25 M CB -0.768 31.826 32.600 -0.010 0.000 1.356 25 M HN 0.245 nan 8.290 nan 0.000 0.415 26 L N -0.390 120.828 121.223 -0.008 0.000 2.013 26 L HA -0.296 4.044 4.340 -0.000 0.000 0.212 26 L C 2.634 179.505 176.870 0.001 0.000 1.073 26 L CA 1.767 56.602 54.840 -0.008 0.000 0.753 26 L CB -0.414 41.635 42.059 -0.017 0.000 0.890 26 L HN 0.302 nan 8.230 nan 0.000 0.432 27 R N 0.268 120.771 120.500 0.004 0.000 2.075 27 R HA -0.170 4.169 4.340 -0.000 0.000 0.232 27 R C 2.513 178.821 176.300 0.014 0.000 1.126 27 R CA 1.827 57.933 56.100 0.010 0.000 0.963 27 R CB -0.201 30.107 30.300 0.013 0.000 0.858 27 R HN 0.254 nan 8.270 nan 0.000 0.435 28 K N 0.413 120.820 120.400 0.013 0.000 2.209 28 K HA -0.087 4.233 4.320 -0.000 0.000 0.204 28 K C 1.864 178.484 176.600 0.035 0.000 1.048 28 K CA 1.832 58.132 56.287 0.022 0.000 0.940 28 K CB -0.680 31.828 32.500 0.013 0.000 0.729 28 K HN 0.335 nan 8.250 nan 0.000 0.451 29 M N -1.015 118.599 119.600 0.024 0.000 2.618 29 M HA 0.155 4.635 4.480 -0.000 0.000 0.240 29 M C 1.559 177.870 176.300 0.018 0.000 1.123 29 M CA 0.902 56.216 55.300 0.022 0.000 1.060 29 M CB 0.562 33.170 32.600 0.013 0.000 1.535 29 M HN 0.618 nan 8.290 nan 0.000 0.507 30 G N -0.481 108.329 108.800 0.017 0.000 2.195 30 G HA2 -0.189 3.770 3.960 -0.000 0.000 0.224 30 G HA3 -0.189 3.770 3.960 -0.000 0.000 0.224 30 G C 0.126 175.032 174.900 0.009 0.000 0.990 30 G CA -0.034 45.075 45.100 0.014 0.000 0.639 30 G HN 0.423 nan 8.290 nan 0.000 0.514 31 S N 1.162 116.866 115.700 0.007 0.000 2.586 31 S HA 0.576 5.046 4.470 -0.000 0.000 0.274 31 S C 0.322 174.925 174.600 0.005 0.000 1.281 31 S CA -0.654 57.549 58.200 0.004 0.000 1.035 31 S CB 0.997 64.196 63.200 -0.001 0.000 0.962 31 S HN 0.408 nan 8.310 nan 0.000 0.512 32 N N 1.365 120.068 118.700 0.005 0.000 2.483 32 N HA 0.392 5.132 4.740 -0.000 0.000 0.269 32 N C -0.588 174.925 175.510 0.005 0.000 1.209 32 N CA -0.229 52.825 53.050 0.007 0.000 0.969 32 N CB 0.494 38.985 38.487 0.007 0.000 1.173 32 N HN 0.436 nan 8.380 nan 0.000 0.475 33 L N 0.094 121.322 121.223 0.010 0.000 2.352 33 L HA 0.361 4.701 4.340 -0.000 0.000 0.269 33 L C 1.224 178.101 176.870 0.012 0.000 1.034 33 L CA -0.669 54.177 54.840 0.010 0.000 0.806 33 L CB 1.483 43.554 42.059 0.020 0.000 1.244 33 L HN 0.407 nan 8.230 nan 0.000 0.447 34 T N 0.041 114.600 114.554 0.010 0.000 2.849 34 T HA 0.322 4.671 4.350 -0.000 0.000 0.284 34 T C 1.108 175.824 174.700 0.026 0.000 1.004 34 T CA 0.253 62.361 62.100 0.013 0.000 1.021 34 T CB 1.487 70.359 68.868 0.007 0.000 1.013 34 T HN 0.695 nan 8.240 nan 0.000 0.527 35 A N 2.329 125.165 122.820 0.026 0.000 1.883 35 A HA 0.036 4.356 4.320 -0.000 0.000 0.217 35 A C 2.859 180.473 177.584 0.050 0.000 1.186 35 A CA 2.716 54.773 52.037 0.034 0.000 0.624 35 A CB -1.687 17.330 19.000 0.027 0.000 0.822 35 A HN 1.123 nan 8.150 nan 0.000 0.444 36 S N 0.052 115.781 115.700 0.048 0.000 2.365 36 S HA -0.270 4.200 4.470 -0.000 0.000 0.225 36 S C 1.837 176.501 174.600 0.107 0.000 1.039 36 S CA 1.908 60.150 58.200 0.070 0.000 1.033 36 S CB -0.495 62.736 63.200 0.051 0.000 0.887 36 S HN 0.713 nan 8.310 nan 0.000 0.447 37 E N 0.069 120.312 120.200 0.072 0.000 2.106 37 E HA -0.127 4.223 4.350 -0.000 0.000 0.192 37 E C 2.109 178.808 176.600 0.164 0.000 0.984 37 E CA 1.051 57.506 56.400 0.091 0.000 0.806 37 E CB -0.056 29.651 29.700 0.012 0.000 0.750 37 E HN 0.741 nan 8.360 nan 0.000 0.458 38 E N 0.819 121.083 120.200 0.108 0.000 2.106 38 E HA -0.216 4.133 4.350 -0.000 0.000 0.192 38 E C 1.909 178.573 176.600 0.107 0.000 0.984 38 E CA 1.127 57.584 56.400 0.095 0.000 0.806 38 E CB 0.114 29.848 29.700 0.058 0.000 0.750 38 E HN 0.230 nan 8.360 nan 0.000 0.458 39 E N -0.582 119.685 120.200 0.111 0.000 2.072 39 E HA -0.212 4.138 4.350 -0.000 0.000 0.191 39 E C 1.819 178.492 176.600 0.122 0.000 0.985 39 E CA 0.968 57.422 56.400 0.090 0.000 0.801 39 E CB -0.242 29.507 29.700 0.081 0.000 0.750 39 E HN 0.332 nan 8.360 nan 0.000 0.452 40 F N 0.843 120.830 119.950 0.061 0.000 2.095 40 F HA -0.225 4.302 4.527 -0.000 0.000 0.298 40 F C 1.801 177.692 175.800 0.152 0.000 1.104 40 F CA 1.068 59.146 58.000 0.130 0.000 1.232 40 F CB -0.147 38.938 39.000 0.141 0.000 0.987 40 F HN 0.111 nan 8.300 nan 0.000 0.475 41 L N 0.686 122.067 121.223 0.263 0.000 2.191 41 L HA -0.143 4.197 4.340 -0.000 0.000 0.212 41 L C 2.433 179.305 176.870 0.003 0.000 1.103 41 L CA 1.520 56.442 54.840 0.138 0.000 0.769 41 L CB -1.225 40.929 42.059 0.159 0.000 0.908 41 L HN 0.183 nan 8.230 nan 0.000 0.438 42 R N -1.613 118.874 120.500 -0.022 0.000 2.093 42 R HA -0.044 4.296 4.340 -0.000 0.000 0.224 42 R C 1.998 178.197 176.300 -0.169 0.000 1.101 42 R CA 1.423 57.483 56.100 -0.067 0.000 0.979 42 R CB -0.413 29.861 30.300 -0.043 0.000 0.877 42 R HN 0.295 nan 8.270 nan 0.000 0.441 43 T N -0.138 114.248 114.554 -0.279 0.000 2.881 43 T HA -0.135 4.214 4.350 -0.000 0.000 0.270 43 T C 0.354 174.540 174.700 -0.857 0.000 1.068 43 T CA 1.262 63.025 62.100 -0.560 0.000 1.131 43 T CB -0.085 68.366 68.868 -0.695 0.000 0.871 43 T HN 0.286 nan 8.240 nan 0.000 0.479 44 Y N -0.260 119.871 120.300 -0.282 0.000 2.578 44 Y HA 0.614 5.164 4.550 -0.000 0.000 0.317 44 Y C 1.501 177.311 175.900 -0.150 0.000 0.940 44 Y CA -0.915 57.037 58.100 -0.246 0.000 1.174 44 Y CB -0.095 38.133 38.460 -0.386 0.000 1.198 44 Y HN 0.082 nan 8.280 nan 0.000 0.597 45 A N 0.244 123.037 122.820 -0.045 0.000 1.978 45 A HA -0.132 4.187 4.320 -0.000 0.000 0.220 45 A C 2.426 180.013 177.584 0.005 0.000 1.170 45 A CA 1.989 54.016 52.037 -0.016 0.000 0.636 45 A CB -0.932 18.048 19.000 -0.034 0.000 0.810 45 A HN 0.686 nan 8.150 nan 0.000 0.448 46 G N -0.336 108.469 108.800 0.008 0.000 2.459 46 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.217 46 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.217 46 G C 1.505 176.425 174.900 0.034 0.000 1.183 46 G CA 1.420 46.532 45.100 0.020 0.000 0.776 46 G HN 0.355 nan 8.290 nan 0.000 0.552 47 V N 0.485 120.435 119.914 0.060 0.000 2.427 47 V HA -0.143 3.976 4.120 -0.000 0.000 0.248 47 V C 3.032 179.145 176.094 0.032 0.000 1.051 47 V CA 1.318 63.642 62.300 0.040 0.000 1.048 47 V CB -0.258 31.579 31.823 0.025 0.000 0.666 47 V HN 0.243 nan 8.190 nan 0.000 0.456 48 V N 0.053 119.991 119.914 0.040 0.000 2.343 48 V HA -0.244 3.876 4.120 -0.000 0.000 0.247 48 V C 2.535 178.640 176.094 0.019 0.000 1.051 48 V CA 2.359 64.680 62.300 0.034 0.000 1.036 48 V CB -0.679 31.166 31.823 0.037 0.000 0.654 48 V HN 0.576 nan 8.190 nan 0.000 0.451 49 S N -0.162 115.546 115.700 0.014 0.000 2.355 49 S HA -0.177 4.293 4.470 -0.000 0.000 0.222 49 S C 2.240 176.843 174.600 0.005 0.000 1.031 49 S CA 1.554 59.758 58.200 0.006 0.000 0.993 49 S CB -0.341 62.861 63.200 0.004 0.000 0.859 49 S HN 0.585 nan 8.310 nan 0.000 0.453 50 S N 1.928 117.632 115.700 0.007 0.000 2.372 50 S HA -0.207 4.263 4.470 -0.000 0.000 0.227 50 S C 1.792 176.393 174.600 0.002 0.000 1.044 50 S CA 1.629 59.832 58.200 0.005 0.000 1.050 50 S CB -0.384 62.820 63.200 0.007 0.000 0.901 50 S HN 0.791 nan 8.310 nan 0.000 0.447 51 Q N -0.008 119.794 119.800 0.003 0.000 2.201 51 Q HA 0.342 4.682 4.340 -0.000 0.000 0.217 51 Q C 1.192 177.190 176.000 -0.004 0.000 0.860 51 Q CA -0.093 55.709 55.803 -0.001 0.000 0.984 51 Q CB 0.126 28.864 28.738 -0.000 0.000 1.095 51 Q HN 0.369 nan 8.270 nan 0.000 0.477 52 L N 0.284 121.504 121.223 -0.004 0.000 2.379 52 L HA 0.311 4.651 4.340 -0.000 0.000 0.190 52 L C 2.380 179.241 176.870 -0.015 0.000 1.111 52 L CA 2.290 57.125 54.840 -0.009 0.000 0.820 52 L CB -0.627 41.430 42.059 -0.003 0.000 1.046 52 L HN 0.283 nan 8.230 nan 0.000 0.485 53 S N -1.156 114.537 115.700 -0.011 0.000 2.436 53 S HA -0.121 4.349 4.470 -0.000 0.000 0.228 53 S C 1.872 176.464 174.600 -0.013 0.000 1.014 53 S CA 1.266 59.458 58.200 -0.013 0.000 0.950 53 S CB -0.243 62.952 63.200 -0.008 0.000 0.784 53 S HN 0.517 nan 8.310 nan 0.000 0.504 54 Q N -0.641 119.154 119.800 -0.010 0.000 2.373 54 Q HA 0.470 4.810 4.340 -0.000 0.000 0.210 54 Q C 0.950 176.944 176.000 -0.010 0.000 0.913 54 Q CA 0.916 56.714 55.803 -0.009 0.000 0.911 54 Q CB 0.334 29.069 28.738 -0.005 0.000 1.040 54 Q HN 0.591 nan 8.270 nan 0.000 0.521 55 L N 0.834 122.049 121.223 -0.013 0.000 2.960 55 L HA 0.502 4.842 4.340 -0.000 0.000 0.274 55 L C -2.098 174.759 176.870 -0.022 0.000 1.327 55 L CA -1.355 53.477 54.840 -0.014 0.000 0.860 55 L CB -0.906 41.148 42.059 -0.010 0.000 1.239 55 L HN -0.029 nan 8.230 nan 0.000 0.551 56 P HA 0.711 nan 4.420 nan 0.000 0.286 56 P C -0.249 177.015 177.300 -0.060 0.000 1.293 56 P CA 1.088 64.156 63.100 -0.054 0.000 0.770 56 P CB 1.212 32.870 31.700 -0.070 0.000 1.206 57 Q N -2.099 117.639 119.800 -0.104 0.000 3.074 57 Q HA 0.340 4.680 4.340 -0.000 0.000 0.329 57 Q C -1.175 174.719 176.000 -0.176 0.000 0.839 57 Q CA -0.640 55.110 55.803 -0.088 0.000 0.853 57 Q CB 0.275 28.999 28.738 -0.023 0.000 1.474 57 Q HN 0.772 nan 8.270 nan 0.000 0.481 58 H N -1.155 117.915 119.070 -0.000 0.000 3.315 58 H HA 1.008 5.564 4.556 -0.000 0.000 0.280 58 H C 0.429 175.756 175.328 -0.001 0.000 1.664 58 H CA 0.504 56.552 56.048 -0.000 0.000 1.531 58 H CB 1.656 31.418 29.762 0.000 0.000 1.673 58 H HN 1.418 nan 8.280 nan 0.000 0.857 59 S N -1.055 114.761 115.700 0.194 0.000 2.800 59 S HA 0.748 5.218 4.470 -0.000 0.000 0.293 59 S C -0.774 173.856 174.600 0.051 0.000 1.209 59 S CA 0.120 58.373 58.200 0.088 0.000 0.884 59 S CB 0.848 64.087 63.200 0.065 0.000 1.244 59 S HN 1.030 nan 8.310 nan 0.000 0.540 60 I N 0.036 120.624 120.570 0.030 0.000 2.784 60 I HA 0.610 4.780 4.170 -0.000 0.000 0.279 60 I C 0.076 176.199 176.117 0.010 0.000 1.613 60 I CA 0.493 61.802 61.300 0.014 0.000 1.161 60 I CB 0.014 38.018 38.000 0.006 0.000 1.576 60 I HN 1.449 nan 8.210 nan 0.000 0.414 61 D N 2.271 122.676 120.400 0.008 0.000 2.127 61 D HA 0.427 5.066 4.640 -0.000 0.000 0.206 61 D C 1.086 177.387 176.300 0.002 0.000 0.989 61 D CA 4.009 58.012 54.000 0.005 0.000 0.877 61 D CB -0.014 40.788 40.800 0.004 0.000 1.042 61 D HN 2.486 nan 8.370 nan 0.000 0.455 62 Q N -2.267 117.533 119.800 0.001 0.000 3.146 62 Q HA 0.887 5.227 4.340 -0.000 0.000 0.318 62 Q C -0.416 175.583 176.000 -0.002 0.000 0.992 62 Q CA -0.019 55.783 55.803 -0.001 0.000 0.809 62 Q CB 1.395 30.133 28.738 -0.001 0.000 1.490 62 Q HN 1.995 nan 8.270 nan 0.000 0.493 63 A N -2.058 120.760 122.820 -0.003 0.000 2.586 63 A HA 0.952 5.272 4.320 -0.000 0.000 0.290 63 A C -1.112 176.470 177.584 -0.004 0.000 1.086 63 A CA -0.024 52.010 52.037 -0.004 0.000 0.665 63 A CB 1.104 20.100 19.000 -0.005 0.000 1.279 63 A HN 2.329 nan 8.150 nan 0.000 0.423 64 A N 1.036 123.854 122.820 -0.005 0.000 3.346 64 A HA 0.568 4.888 4.320 -0.000 0.000 0.222 64 A C -0.337 177.244 177.584 -0.005 0.000 1.138 64 A CA -0.313 51.722 52.037 -0.005 0.000 1.074 64 A CB -0.396 18.602 19.000 -0.003 0.000 1.347 64 A HN 0.742 nan 8.150 nan 0.000 0.751 65 E N 1.140 121.336 120.200 -0.006 0.000 2.566 65 E HA 0.053 4.403 4.350 -0.000 0.000 0.272 65 E C -0.237 176.360 176.600 -0.006 0.000 1.229 65 E CA 0.897 57.293 56.400 -0.007 0.000 1.103 65 E CB 0.348 30.043 29.700 -0.008 0.000 1.040 65 E HN 0.556 nan 8.360 nan 0.000 0.479 66 D N 0.016 120.413 120.400 -0.005 0.000 2.198 66 D HA 0.259 4.899 4.640 -0.000 0.000 0.245 66 D C -0.644 175.652 176.300 -0.006 0.000 1.079 66 D CA -0.428 53.570 54.000 -0.003 0.000 0.854 66 D CB 1.520 42.319 40.800 -0.000 0.000 1.148 66 D HN 0.074 nan 8.370 nan 0.000 0.456 67 V N 2.438 122.348 119.914 -0.008 0.000 2.547 67 V HA 0.294 4.414 4.120 -0.000 0.000 0.299 67 V C -0.544 175.540 176.094 -0.015 0.000 1.040 67 V CA -0.714 61.577 62.300 -0.016 0.000 0.913 67 V CB 2.057 33.866 31.823 -0.023 0.000 0.992 67 V HN 0.296 nan 8.190 nan 0.000 0.449 68 V N 8.420 128.320 119.914 -0.022 0.000 2.304 68 V HA 0.585 4.705 4.120 -0.000 0.000 0.262 68 V C 0.692 176.750 176.094 -0.061 0.000 1.061 68 V CA 0.172 62.460 62.300 -0.020 0.000 0.872 68 V CB 0.879 32.696 31.823 -0.009 0.000 1.077 68 V HN 1.231 nan 8.190 nan 0.000 0.480 69 M N 5.525 125.077 119.600 -0.081 0.000 2.251 69 M HA 0.678 5.157 4.480 -0.000 0.000 0.343 69 M C 0.445 176.521 176.300 -0.373 0.000 1.245 69 M CA 0.915 56.066 55.300 -0.248 0.000 1.061 69 M CB -0.530 31.919 32.600 -0.252 0.000 1.723 69 M HN 1.418 nan 8.290 nan 0.000 0.449 70 A N 2.821 125.342 122.820 -0.498 0.000 2.325 70 A HA 0.938 5.258 4.320 -0.000 0.000 0.333 70 A C -1.030 176.162 177.584 -0.653 0.000 1.155 70 A CA -0.453 51.356 52.037 -0.380 0.000 0.814 70 A CB 0.770 19.660 19.000 -0.185 0.000 1.206 70 A HN 1.199 nan 8.150 nan 0.000 0.482 71 F N 1.129 121.078 119.950 -0.001 0.000 2.646 71 F HA 0.592 5.119 4.527 -0.000 0.000 0.364 71 F C 0.773 176.572 175.800 -0.001 0.000 1.137 71 F CA 0.202 58.202 58.000 -0.001 0.000 1.085 71 F CB 1.415 40.415 39.000 -0.001 0.000 1.331 71 F HN 0.768 nan 8.300 nan 0.000 0.472 72 S N 0.857 116.626 115.700 0.115 0.000 2.689 72 S HA 0.904 5.374 4.470 -0.000 0.000 0.306 72 S C 0.605 175.242 174.600 0.062 0.000 1.104 72 S CA -0.458 57.785 58.200 0.072 0.000 0.973 72 S CB 1.150 64.368 63.200 0.030 0.000 1.121 72 S HN 1.394 nan 8.310 nan 0.000 0.523 73 R N -0.026 120.499 120.500 0.043 0.000 2.690 73 R HA 0.067 4.407 4.340 -0.000 0.000 0.306 73 R C 0.460 176.782 176.300 0.036 0.000 0.979 73 R CA 1.174 57.293 56.100 0.033 0.000 0.761 73 R CB -2.973 27.343 30.300 0.026 0.000 2.077 73 R HN 1.347 nan 8.270 nan 0.000 0.486 74 S N 0.199 115.917 115.700 0.031 0.000 3.465 74 S HA 0.675 5.144 4.470 -0.000 0.000 0.179 74 S C 0.108 174.717 174.600 0.016 0.000 0.922 74 S CA 0.099 58.313 58.200 0.025 0.000 1.168 74 S CB 0.269 63.483 63.200 0.025 0.000 1.229 74 S HN 1.214 nan 8.310 nan 0.000 0.867 75 E N 0.000 120.207 120.200 0.012 0.000 0.000 75 E HA 0.000 4.350 4.350 -0.000 0.000 0.000 75 E CA 0.000 56.405 56.400 0.008 0.000 0.000 75 E CB 0.000 29.705 29.700 0.008 0.000 0.000 75 E HN 0.000 nan 8.360 nan 0.000 0.000