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 3kxe_1_D DATA FIRST_RESID 5 DATA SEQUENCE NTSVVLGDHF QAFIDSQVAD GRYGSASEVI RAGLRLLEEN EAKLAALRAA DATA SEQUENCE LIEGEESGFI EDFDFDAFIE ERSR 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 N HA 0.000 nan 4.740 nan 0.000 0.000 5 N C 0.000 175.508 175.510 -0.003 0.000 0.000 5 N CA 0.000 53.048 53.050 -0.003 0.000 0.000 5 N CB 0.000 38.486 38.487 -0.002 0.000 0.000 6 T N -0.028 114.523 114.554 -0.005 0.000 2.681 6 T HA 0.360 4.708 4.350 -0.004 0.000 0.333 6 T C 0.377 175.076 174.700 -0.003 0.000 1.049 6 T CA -0.051 62.046 62.100 -0.004 0.000 1.002 6 T CB 0.879 69.743 68.868 -0.007 0.000 1.161 6 T HN 0.151 nan 8.240 nan 0.000 0.519 7 S N -0.205 115.494 115.700 -0.002 0.000 2.584 7 S HA 0.572 5.039 4.470 -0.004 0.000 0.280 7 S C -1.259 173.343 174.600 0.003 0.000 1.162 7 S CA -0.600 57.600 58.200 0.002 0.000 0.951 7 S CB 0.486 63.688 63.200 0.003 0.000 1.108 7 S HN 1.125 nan 8.310 nan 0.000 0.464 8 V N 1.396 121.315 119.914 0.007 0.000 3.178 8 V HA 0.920 5.038 4.120 -0.004 0.000 0.302 8 V C -1.043 175.064 176.094 0.022 0.000 1.262 8 V CA -0.768 61.538 62.300 0.011 0.000 1.030 8 V CB 1.364 33.190 31.823 0.005 0.000 1.074 8 V HN 1.069 nan 8.190 nan 0.000 0.438 9 V N 4.348 124.279 119.914 0.029 0.000 2.409 9 V HA 0.643 4.760 4.120 -0.004 0.000 0.291 9 V C -0.665 175.470 176.094 0.069 0.000 1.020 9 V CA -0.384 61.943 62.300 0.044 0.000 0.848 9 V CB 1.132 32.978 31.823 0.038 0.000 0.990 9 V HN 0.853 nan 8.190 nan 0.000 0.430 10 L N 5.509 126.789 121.223 0.095 0.000 2.448 10 L HA 0.682 5.020 4.340 -0.004 0.000 0.258 10 L C 1.308 178.287 176.870 0.181 0.000 1.104 10 L CA 0.247 55.189 54.840 0.169 0.000 0.800 10 L CB 0.308 42.483 42.059 0.193 0.000 1.241 10 L HN 0.713 nan 8.230 nan 0.000 0.472 11 G N -0.516 108.448 108.800 0.274 0.000 2.664 11 G HA2 0.037 3.995 3.960 -0.004 0.000 0.242 11 G HA3 0.037 3.995 3.960 -0.004 0.000 0.242 11 G C 0.527 175.492 174.900 0.108 0.000 1.225 11 G CA -0.222 44.962 45.100 0.141 0.000 0.849 11 G HN 0.732 nan 8.290 nan 0.000 0.581 12 D N -1.098 119.339 120.400 0.061 0.000 2.149 12 D HA -0.150 4.488 4.640 -0.004 0.000 0.198 12 D C 1.949 178.272 176.300 0.039 0.000 0.990 12 D CA 1.096 55.124 54.000 0.046 0.000 0.839 12 D CB -0.197 40.620 40.800 0.029 0.000 0.948 12 D HN 0.602 nan 8.370 nan 0.000 0.460 13 H N -0.260 118.753 119.070 -0.094 0.000 2.293 13 H HA -0.146 4.407 4.556 -0.005 0.000 0.300 13 H C 1.856 177.117 175.328 -0.111 0.000 1.082 13 H CA 1.285 57.222 56.048 -0.185 0.000 1.308 13 H CB -0.372 29.144 29.762 -0.409 0.000 1.375 13 H HN 0.088 nan 8.280 nan 0.000 0.495 14 F N 1.077 121.094 119.950 0.112 0.000 2.407 14 F HA -0.046 4.481 4.527 0.000 0.000 0.299 14 F C 2.850 178.704 175.800 0.089 0.000 1.097 14 F CA 0.915 58.979 58.000 0.106 0.000 1.422 14 F CB -0.607 38.484 39.000 0.152 0.000 1.067 14 F HN 0.243 nan 8.300 nan 0.000 0.539 15 Q N 0.799 120.723 119.800 0.207 0.000 2.124 15 Q HA -0.080 4.257 4.340 -0.004 0.000 0.202 15 Q C 2.118 178.163 176.000 0.075 0.000 0.977 15 Q CA 1.853 57.729 55.803 0.122 0.000 0.850 15 Q CB -0.389 28.398 28.738 0.082 0.000 0.901 15 Q HN 0.298 nan 8.270 nan 0.000 0.429 16 A N -0.906 121.939 122.820 0.041 0.000 1.975 16 A HA 0.016 4.334 4.320 -0.004 0.000 0.215 16 A C 1.868 179.466 177.584 0.022 0.000 1.170 16 A CA 0.695 52.735 52.037 0.005 0.000 0.656 16 A CB -0.737 18.246 19.000 -0.029 0.000 0.821 16 A HN 0.512 nan 8.150 nan 0.000 0.449 17 F N 1.073 120.950 119.950 -0.122 0.000 2.075 17 F HA -0.158 4.366 4.527 -0.005 0.000 0.297 17 F C 1.885 177.690 175.800 0.009 0.000 1.113 17 F CA 1.754 59.714 58.000 -0.066 0.000 1.218 17 F CB -0.328 38.639 39.000 -0.054 0.000 0.984 17 F HN 0.170 nan 8.300 nan 0.000 0.472 18 I N 0.510 121.074 120.570 -0.010 0.000 2.151 18 I HA -0.372 3.796 4.170 -0.004 0.000 0.243 18 I C 2.160 178.204 176.117 -0.120 0.000 1.080 18 I CA 1.776 63.006 61.300 -0.116 0.000 1.339 18 I CB -0.688 37.316 38.000 0.008 0.000 1.039 18 I HN 0.146 nan 8.210 nan 0.000 0.409 19 D N 0.547 120.914 120.400 -0.056 0.000 2.116 19 D HA -0.174 4.464 4.640 -0.004 0.000 0.193 19 D C 2.408 178.669 176.300 -0.064 0.000 0.998 19 D CA 2.047 56.022 54.000 -0.043 0.000 0.836 19 D CB -0.252 40.537 40.800 -0.018 0.000 0.951 19 D HN 0.414 nan 8.370 nan 0.000 0.449 20 S N -0.047 115.597 115.700 -0.092 0.000 2.371 20 S HA -0.118 4.349 4.470 -0.004 0.000 0.224 20 S C 1.856 176.384 174.600 -0.120 0.000 1.029 20 S CA 0.598 58.745 58.200 -0.089 0.000 0.978 20 S CB -0.235 62.922 63.200 -0.071 0.000 0.833 20 S HN 0.118 nan 8.310 nan 0.000 0.466 21 Q N 1.039 120.703 119.800 -0.227 0.000 2.050 21 Q HA 0.003 4.341 4.340 -0.004 0.000 0.202 21 Q C 2.536 178.529 176.000 -0.011 0.000 0.980 21 Q CA 1.378 57.082 55.803 -0.165 0.000 0.840 21 Q CB -0.929 27.621 28.738 -0.313 0.000 0.898 21 Q HN 0.517 nan 8.270 nan 0.000 0.424 22 V N 0.956 120.861 119.914 -0.014 0.000 2.407 22 V HA -0.199 3.919 4.120 -0.004 0.000 0.248 22 V C 2.056 178.149 176.094 -0.001 0.000 1.055 22 V CA 1.729 64.045 62.300 0.026 0.000 1.049 22 V CB -0.663 31.164 31.823 0.006 0.000 0.662 22 V HN 0.329 nan 8.190 nan 0.000 0.455 23 A N -1.464 121.343 122.820 -0.022 0.000 2.251 23 A HA 0.071 4.389 4.320 -0.004 0.000 0.209 23 A C 0.994 178.562 177.584 -0.027 0.000 1.187 23 A CA 0.160 52.184 52.037 -0.021 0.000 0.823 23 A CB -0.256 18.732 19.000 -0.020 0.000 0.846 23 A HN 0.476 nan 8.150 nan 0.000 0.486 24 D N -0.927 119.452 120.400 -0.036 0.000 2.398 24 D HA 0.366 5.003 4.640 -0.004 0.000 0.264 24 D C 1.562 177.832 176.300 -0.049 0.000 1.263 24 D CA 0.651 54.626 54.000 -0.042 0.000 1.037 24 D CB 0.310 41.079 40.800 -0.052 0.000 1.101 24 D HN 0.053 nan 8.370 nan 0.000 0.551 25 G N -0.275 108.487 108.800 -0.063 0.000 2.956 25 G HA2 -0.119 3.838 3.960 -0.004 0.000 0.207 25 G HA3 -0.119 3.838 3.960 -0.004 0.000 0.207 25 G C 1.325 176.148 174.900 -0.128 0.000 1.162 25 G CA 0.068 45.123 45.100 -0.076 0.000 0.796 25 G HN 0.068 nan 8.290 nan 0.000 0.527 26 R N -0.452 119.947 120.500 -0.168 0.000 2.062 26 R HA 0.112 4.450 4.340 -0.004 0.000 0.226 26 R C -0.021 175.883 176.300 -0.661 0.000 1.125 26 R CA 0.736 56.596 56.100 -0.400 0.000 0.966 26 R CB -0.325 29.760 30.300 -0.358 0.000 0.861 26 R HN 0.440 nan 8.270 nan 0.000 0.433 27 Y N -2.786 117.483 120.300 -0.052 0.000 2.638 27 Y HA 0.435 4.983 4.550 -0.004 0.000 0.339 27 Y C 1.371 177.248 175.900 -0.037 0.000 1.084 27 Y CA -0.694 57.381 58.100 -0.041 0.000 1.068 27 Y CB 1.310 39.742 38.460 -0.048 0.000 1.294 27 Y HN -0.026 nan 8.280 nan 0.000 0.480 28 G N -0.352 108.535 108.800 0.144 0.000 2.744 28 G HA2 0.344 4.301 3.960 -0.004 0.000 0.211 28 G HA3 0.344 4.301 3.960 -0.004 0.000 0.211 28 G C -0.143 174.789 174.900 0.053 0.000 1.146 28 G CA 0.734 45.874 45.100 0.067 0.000 0.787 28 G HN 0.593 nan 8.290 nan 0.000 0.534 29 S N -2.720 113.018 115.700 0.063 0.000 2.636 29 S HA 0.601 5.068 4.470 -0.004 0.000 0.266 29 S C 0.922 175.515 174.600 -0.012 0.000 1.147 29 S CA 0.251 58.463 58.200 0.021 0.000 0.815 29 S CB 0.950 64.156 63.200 0.010 0.000 1.119 29 S HN 0.622 nan 8.310 nan 0.000 0.470 30 A N 1.432 124.236 122.820 -0.027 0.000 1.940 30 A HA 0.035 4.353 4.320 -0.004 0.000 0.219 30 A C 2.144 179.684 177.584 -0.073 0.000 1.176 30 A CA 2.318 54.324 52.037 -0.052 0.000 0.631 30 A CB -1.582 17.402 19.000 -0.027 0.000 0.814 30 A HN 0.977 nan 8.150 nan 0.000 0.446 31 S N -0.314 115.357 115.700 -0.049 0.000 2.368 31 S HA -0.184 4.284 4.470 -0.004 0.000 0.225 31 S C 1.818 176.371 174.600 -0.077 0.000 1.030 31 S CA 1.508 59.678 58.200 -0.050 0.000 0.999 31 S CB -0.323 62.861 63.200 -0.026 0.000 0.844 31 S HN 0.712 nan 8.310 nan 0.000 0.459 32 E N 0.471 120.629 120.200 -0.071 0.000 2.153 32 E HA -0.104 4.244 4.350 -0.004 0.000 0.194 32 E C 2.057 178.471 176.600 -0.310 0.000 0.988 32 E CA 1.027 57.380 56.400 -0.079 0.000 0.811 32 E CB -0.141 29.596 29.700 0.062 0.000 0.746 32 E HN 0.309 nan 8.360 nan 0.000 0.466 33 V N 1.380 121.005 119.914 -0.481 0.000 2.270 33 V HA -0.268 3.849 4.120 -0.004 0.000 0.245 33 V C 2.281 178.165 176.094 -0.350 0.000 1.043 33 V CA 1.496 63.362 62.300 -0.722 0.000 1.014 33 V CB -0.476 31.036 31.823 -0.518 0.000 0.645 33 V HN 0.289 nan 8.190 nan 0.000 0.447 34 I N 0.044 120.492 120.570 -0.203 0.000 2.185 34 I HA -0.331 3.836 4.170 -0.004 0.000 0.246 34 I C 2.833 178.882 176.117 -0.114 0.000 1.088 34 I CA 1.908 63.130 61.300 -0.130 0.000 1.347 34 I CB -0.468 37.479 38.000 -0.089 0.000 1.041 34 I HN 0.319 nan 8.210 nan 0.000 0.415 35 R N 0.628 121.062 120.500 -0.110 0.000 2.090 35 R HA -0.034 4.304 4.340 -0.004 0.000 0.228 35 R C 2.463 178.728 176.300 -0.060 0.000 1.110 35 R CA 1.201 57.260 56.100 -0.068 0.000 0.973 35 R CB -0.439 29.834 30.300 -0.044 0.000 0.869 35 R HN 0.348 nan 8.270 nan 0.000 0.440 36 A N 1.431 124.192 122.820 -0.097 0.000 1.865 36 A HA -0.110 4.207 4.320 -0.004 0.000 0.217 36 A C 2.473 180.042 177.584 -0.025 0.000 1.191 36 A CA 1.864 53.878 52.037 -0.038 0.000 0.623 36 A CB -1.358 17.596 19.000 -0.078 0.000 0.826 36 A HN 0.442 nan 8.150 nan 0.000 0.444 37 G N -0.264 108.501 108.800 -0.060 0.000 2.440 37 G HA2 -0.211 3.747 3.960 -0.004 0.000 0.218 37 G HA3 -0.211 3.747 3.960 -0.004 0.000 0.218 37 G C 1.579 176.449 174.900 -0.050 0.000 1.154 37 G CA 1.124 46.194 45.100 -0.049 0.000 0.767 37 G HN 0.434 nan 8.290 nan 0.000 0.552 38 L N -0.427 120.763 121.223 -0.055 0.000 2.017 38 L HA -0.072 4.266 4.340 -0.004 0.000 0.208 38 L C 2.995 179.850 176.870 -0.024 0.000 1.073 38 L CA 1.303 56.117 54.840 -0.042 0.000 0.745 38 L CB -0.411 41.623 42.059 -0.042 0.000 0.894 38 L HN 0.175 nan 8.230 nan 0.000 0.432 39 R N -0.160 120.331 120.500 -0.015 0.000 2.096 39 R HA -0.223 4.114 4.340 -0.004 0.000 0.240 39 R C 2.291 178.592 176.300 0.002 0.000 1.139 39 R CA 1.568 57.668 56.100 -0.001 0.000 0.952 39 R CB -0.215 30.093 30.300 0.012 0.000 0.854 39 R HN 0.172 nan 8.270 nan 0.000 0.436 40 L N 0.590 121.815 121.223 0.004 0.000 2.017 40 L HA -0.177 4.161 4.340 -0.004 0.000 0.208 40 L C 2.278 179.145 176.870 -0.004 0.000 1.073 40 L CA 1.361 56.205 54.840 0.006 0.000 0.745 40 L CB -0.937 41.130 42.059 0.012 0.000 0.894 40 L HN 0.236 nan 8.230 nan 0.000 0.432 41 L N -0.399 120.815 121.223 -0.016 0.000 2.012 41 L HA -0.223 4.115 4.340 -0.004 0.000 0.210 41 L C 2.509 179.371 176.870 -0.013 0.000 1.073 41 L CA 1.856 56.684 54.840 -0.020 0.000 0.748 41 L CB -0.670 41.369 42.059 -0.033 0.000 0.891 41 L HN 0.425 nan 8.230 nan 0.000 0.431 42 E N -0.657 119.536 120.200 -0.012 0.000 2.031 42 E HA -0.310 4.037 4.350 -0.004 0.000 0.193 42 E C 2.146 178.743 176.600 -0.004 0.000 0.994 42 E CA 1.520 57.915 56.400 -0.008 0.000 0.800 42 E CB -0.208 29.487 29.700 -0.007 0.000 0.752 42 E HN 0.666 nan 8.360 nan 0.000 0.447 43 E N 0.481 120.681 120.200 -0.001 0.000 2.058 43 E HA -0.260 4.087 4.350 -0.004 0.000 0.194 43 E C 2.066 178.666 176.600 0.001 0.000 0.997 43 E CA 1.329 57.730 56.400 0.002 0.000 0.801 43 E CB -0.222 29.482 29.700 0.007 0.000 0.746 43 E HN 0.253 nan 8.360 nan 0.000 0.450 44 N N -0.102 118.598 118.700 0.000 0.000 2.309 44 N HA -0.187 4.550 4.740 -0.004 0.000 0.182 44 N C 1.606 177.115 175.510 -0.002 0.000 1.018 44 N CA 0.954 54.004 53.050 -0.000 0.000 0.876 44 N CB 0.096 38.582 38.487 -0.001 0.000 0.972 44 N HN 0.123 nan 8.380 nan 0.000 0.434 45 E N 0.432 120.630 120.200 -0.004 0.000 2.170 45 E HA 0.107 4.454 4.350 -0.004 0.000 0.191 45 E C 1.728 178.326 176.600 -0.003 0.000 0.981 45 E CA 0.704 57.102 56.400 -0.004 0.000 0.830 45 E CB -0.128 29.568 29.700 -0.006 0.000 0.775 45 E HN 0.392 nan 8.360 nan 0.000 0.470 46 A N 0.863 123.681 122.820 -0.002 0.000 1.855 46 A HA -0.194 4.123 4.320 -0.004 0.000 0.215 46 A C 1.984 179.567 177.584 -0.001 0.000 1.191 46 A CA 1.745 53.782 52.037 -0.002 0.000 0.613 46 A CB -0.391 18.609 19.000 -0.001 0.000 0.829 46 A HN 0.138 nan 8.150 nan 0.000 0.442 47 K N -0.760 119.640 120.400 0.000 0.000 2.063 47 K HA -0.122 4.195 4.320 -0.004 0.000 0.208 47 K C 1.829 178.429 176.600 -0.000 0.000 1.048 47 K CA 1.255 57.542 56.287 0.001 0.000 0.928 47 K CB -0.333 32.169 32.500 0.002 0.000 0.713 47 K HN 0.284 nan 8.250 nan 0.000 0.442 48 L N 0.979 122.202 121.223 -0.001 0.000 2.017 48 L HA -0.152 4.185 4.340 -0.004 0.000 0.208 48 L C 2.341 179.210 176.870 -0.002 0.000 1.073 48 L CA 1.883 56.722 54.840 -0.001 0.000 0.745 48 L CB -1.250 40.808 42.059 -0.002 0.000 0.894 48 L HN 0.179 nan 8.230 nan 0.000 0.432 49 A N -0.823 121.995 122.820 -0.002 0.000 1.883 49 A HA -0.209 4.108 4.320 -0.004 0.000 0.217 49 A C 2.464 180.046 177.584 -0.003 0.000 1.186 49 A CA 2.183 54.218 52.037 -0.003 0.000 0.624 49 A CB -0.989 18.009 19.000 -0.003 0.000 0.822 49 A HN 0.465 nan 8.150 nan 0.000 0.444 50 A N -0.900 121.918 122.820 -0.003 0.000 1.902 50 A HA -0.039 4.278 4.320 -0.004 0.000 0.217 50 A C 2.112 179.693 177.584 -0.005 0.000 1.181 50 A CA 1.797 53.832 52.037 -0.004 0.000 0.623 50 A CB -0.563 18.435 19.000 -0.003 0.000 0.818 50 A HN 0.576 nan 8.150 nan 0.000 0.443 51 L N -0.280 120.941 121.223 -0.004 0.000 2.093 51 L HA -0.032 4.306 4.340 -0.004 0.000 0.208 51 L C 2.384 179.252 176.870 -0.004 0.000 1.085 51 L CA 1.731 56.569 54.840 -0.004 0.000 0.755 51 L CB -0.740 41.318 42.059 -0.002 0.000 0.904 51 L HN 0.348 nan 8.230 nan 0.000 0.435 52 R N -1.060 119.438 120.500 -0.003 0.000 2.115 52 R HA -0.036 4.302 4.340 -0.004 0.000 0.230 52 R C 2.186 178.483 176.300 -0.004 0.000 1.111 52 R CA 1.074 57.172 56.100 -0.002 0.000 0.976 52 R CB -0.381 29.918 30.300 -0.001 0.000 0.870 52 R HN 0.464 nan 8.270 nan 0.000 0.445 53 A N 0.871 123.687 122.820 -0.006 0.000 1.897 53 A HA 0.008 4.326 4.320 -0.004 0.000 0.215 53 A C 2.282 179.858 177.584 -0.014 0.000 1.181 53 A CA 1.324 53.355 52.037 -0.009 0.000 0.620 53 A CB -0.472 18.523 19.000 -0.009 0.000 0.821 53 A HN 0.352 nan 8.150 nan 0.000 0.443 54 A N -0.954 121.858 122.820 -0.014 0.000 2.015 54 A HA 0.074 4.392 4.320 -0.004 0.000 0.219 54 A C 1.971 179.540 177.584 -0.024 0.000 1.163 54 A CA 1.509 53.534 52.037 -0.020 0.000 0.646 54 A CB -0.341 18.648 19.000 -0.017 0.000 0.806 54 A HN 0.379 nan 8.150 nan 0.000 0.448 55 L N -0.707 120.506 121.223 -0.016 0.000 2.084 55 L HA 0.105 4.442 4.340 -0.004 0.000 0.202 55 L C 2.313 179.176 176.870 -0.011 0.000 1.074 55 L CA 1.213 56.046 54.840 -0.012 0.000 0.757 55 L CB -0.871 41.187 42.059 -0.002 0.000 0.918 55 L HN 0.346 nan 8.230 nan 0.000 0.444 56 I N -0.259 120.307 120.570 -0.007 0.000 2.145 56 I HA -0.379 3.789 4.170 -0.004 0.000 0.244 56 I C 2.549 178.654 176.117 -0.020 0.000 1.075 56 I CA 1.652 62.949 61.300 -0.006 0.000 1.332 56 I CB -0.274 37.724 38.000 -0.004 0.000 1.033 56 I HN 0.402 nan 8.210 nan 0.000 0.410 57 E N 0.622 120.804 120.200 -0.030 0.000 2.097 57 E HA -0.246 4.102 4.350 -0.004 0.000 0.196 57 E C 2.246 178.800 176.600 -0.077 0.000 1.000 57 E CA 1.466 57.838 56.400 -0.046 0.000 0.804 57 E CB -0.265 29.410 29.700 -0.043 0.000 0.740 57 E HN 0.593 nan 8.360 nan 0.000 0.454 58 G N 0.689 109.441 108.800 -0.081 0.000 2.414 58 G HA2 -0.278 3.680 3.960 -0.004 0.000 0.215 58 G HA3 -0.278 3.680 3.960 -0.004 0.000 0.215 58 G C 1.238 176.027 174.900 -0.184 0.000 1.188 58 G CA 0.816 45.835 45.100 -0.135 0.000 0.783 58 G HN 0.329 nan 8.290 nan 0.000 0.537 59 E N 0.567 120.728 120.200 -0.066 0.000 2.171 59 E HA -0.158 4.189 4.350 -0.004 0.000 0.197 59 E C 1.771 178.365 176.600 -0.012 0.000 0.997 59 E CA 1.148 57.565 56.400 0.028 0.000 0.810 59 E CB -0.078 29.665 29.700 0.073 0.000 0.738 59 E HN 0.569 nan 8.360 nan 0.000 0.467 60 E N -0.108 120.056 120.200 -0.060 0.000 2.465 60 E HA 0.032 4.380 4.350 -0.004 0.000 0.195 60 E C 1.021 177.568 176.600 -0.090 0.000 1.028 60 E CA 0.064 56.438 56.400 -0.043 0.000 0.899 60 E CB 0.619 30.306 29.700 -0.022 0.000 1.032 60 E HN 0.129 nan 8.360 nan 0.000 0.468 61 S N -0.474 115.116 115.700 -0.183 0.000 2.540 61 S HA 0.356 4.823 4.470 -0.004 0.000 0.218 61 S C 0.976 175.441 174.600 -0.226 0.000 0.977 61 S CA 0.066 58.153 58.200 -0.188 0.000 0.918 61 S CB 0.594 63.666 63.200 -0.214 0.000 0.806 61 S HN 0.277 nan 8.310 nan 0.000 0.496 62 G N 0.578 109.205 108.800 -0.289 0.000 2.757 62 G HA2 0.016 3.974 3.960 -0.004 0.000 0.638 62 G HA3 0.016 3.974 3.960 -0.004 0.000 0.638 62 G C -0.989 173.622 174.900 -0.481 0.000 1.344 62 G CA -0.702 44.276 45.100 -0.203 0.000 0.855 62 G HN 0.414 nan 8.290 nan 0.000 0.537 63 F N -0.660 119.276 119.950 -0.025 0.000 2.569 63 F HA 0.626 5.150 4.527 -0.005 0.000 0.312 63 F C 0.705 176.493 175.800 -0.019 0.000 1.109 63 F CA -0.814 57.168 58.000 -0.030 0.000 0.919 63 F CB 1.902 40.888 39.000 -0.022 0.000 1.211 63 F HN 0.490 nan 8.300 nan 0.000 0.446 64 I N 2.446 123.103 120.570 0.145 0.000 2.396 64 I HA 0.265 4.433 4.170 -0.004 0.000 0.292 64 I C 0.420 176.622 176.117 0.142 0.000 0.999 64 I CA -0.175 61.194 61.300 0.114 0.000 1.310 64 I CB 1.529 39.574 38.000 0.075 0.000 1.404 64 I HN 0.644 nan 8.210 nan 0.000 0.496 65 E N 2.325 122.597 120.200 0.119 0.000 2.415 65 E HA -0.047 4.300 4.350 -0.004 0.000 0.197 65 E C 0.139 176.804 176.600 0.108 0.000 1.007 65 E CA 0.386 56.845 56.400 0.099 0.000 0.890 65 E CB 0.281 30.021 29.700 0.066 0.000 0.891 65 E HN 0.675 nan 8.360 nan 0.000 0.496 66 D N -0.515 119.963 120.400 0.129 0.000 2.760 66 D HA -0.040 4.598 4.640 -0.004 0.000 0.314 66 D C -0.434 175.947 176.300 0.135 0.000 1.464 66 D CA -0.630 53.436 54.000 0.110 0.000 0.797 66 D CB -0.901 39.941 40.800 0.070 0.000 1.149 66 D HN -0.073 nan 8.370 nan 0.000 0.455 67 F N 2.468 122.430 119.950 0.019 0.000 2.590 67 F HA 0.154 4.680 4.527 -0.002 0.000 0.389 67 F C 0.234 176.052 175.800 0.031 0.000 1.049 67 F CA -0.128 57.868 58.000 -0.007 0.000 1.199 67 F CB 0.644 39.615 39.000 -0.049 0.000 1.058 67 F HN -0.125 nan 8.300 nan 0.000 0.556 68 D N 6.271 126.314 120.400 -0.596 0.000 2.412 68 D HA 0.074 4.712 4.640 -0.004 0.000 0.224 68 D C 0.708 176.573 176.300 -0.725 0.000 1.093 68 D CA -0.260 53.483 54.000 -0.428 0.000 0.850 68 D CB 0.246 40.921 40.800 -0.207 0.000 1.046 68 D HN 0.460 nan 8.370 nan 0.000 0.507 69 F N 2.300 121.929 119.950 -0.536 0.000 2.102 69 F HA -0.164 4.360 4.527 -0.005 0.000 0.298 69 F C 1.952 177.715 175.800 -0.062 0.000 1.105 69 F CA 1.273 59.110 58.000 -0.271 0.000 1.239 69 F CB 0.232 39.249 39.000 0.029 0.000 0.991 69 F HN 0.412 nan 8.300 nan 0.000 0.474 70 D N -0.021 120.484 120.400 0.175 0.000 2.116 70 D HA -0.233 4.405 4.640 -0.004 0.000 0.193 70 D C 2.299 178.628 176.300 0.049 0.000 0.998 70 D CA 1.642 55.712 54.000 0.116 0.000 0.836 70 D CB -0.555 40.283 40.800 0.064 0.000 0.951 70 D HN 0.335 nan 8.370 nan 0.000 0.449 71 A N 0.657 123.465 122.820 -0.021 0.000 1.930 71 A HA -0.161 4.156 4.320 -0.004 0.000 0.217 71 A C 2.074 179.630 177.584 -0.046 0.000 1.175 71 A CA 0.970 52.979 52.037 -0.047 0.000 0.627 71 A CB -0.966 17.991 19.000 -0.071 0.000 0.815 71 A HN 0.272 nan 8.150 nan 0.000 0.443 72 F N 0.862 120.668 119.950 -0.239 0.000 2.095 72 F HA -0.203 4.322 4.527 -0.004 0.000 0.298 72 F C 1.920 177.685 175.800 -0.058 0.000 1.104 72 F CA 1.935 59.822 58.000 -0.188 0.000 1.232 72 F CB -0.211 38.584 39.000 -0.342 0.000 0.987 72 F HN 0.191 nan 8.300 nan 0.000 0.475 73 I N -0.013 120.540 120.570 -0.028 0.000 2.252 73 I HA -0.235 3.932 4.170 -0.004 0.000 0.245 73 I C 2.210 178.252 176.117 -0.126 0.000 1.102 73 I CA 1.441 62.701 61.300 -0.066 0.000 1.385 73 I CB -0.521 37.588 38.000 0.182 0.000 1.064 73 I HN 0.162 nan 8.210 nan 0.000 0.414 74 E N 0.853 121.008 120.200 -0.075 0.000 2.031 74 E HA -0.263 4.084 4.350 -0.004 0.000 0.193 74 E C 1.986 178.520 176.600 -0.111 0.000 0.994 74 E CA 1.301 57.659 56.400 -0.070 0.000 0.800 74 E CB -0.170 29.505 29.700 -0.041 0.000 0.752 74 E HN 0.363 nan 8.360 nan 0.000 0.447 75 E N 0.261 120.377 120.200 -0.140 0.000 2.065 75 E HA -0.257 4.091 4.350 -0.004 0.000 0.201 75 E C 1.676 178.165 176.600 -0.185 0.000 1.016 75 E CA 1.170 57.483 56.400 -0.145 0.000 0.818 75 E CB 0.114 29.730 29.700 -0.140 0.000 0.749 75 E HN -0.010 nan 8.360 nan 0.000 0.453 76 R N -0.225 120.086 120.500 -0.316 0.000 2.328 76 R HA -0.024 4.314 4.340 -0.004 0.000 0.207 76 R C 1.342 177.542 176.300 -0.166 0.000 1.056 76 R CA 1.062 56.989 56.100 -0.289 0.000 1.016 76 R CB 0.027 30.039 30.300 -0.479 0.000 0.872 76 R HN 0.233 nan 8.270 nan 0.000 0.471 77 S N -0.455 115.166 115.700 -0.131 0.000 3.078 77 S HA 0.091 4.559 4.470 -0.004 0.000 0.248 77 S C 0.526 175.092 174.600 -0.057 0.000 0.857 77 S CA -0.866 57.286 58.200 -0.080 0.000 1.139 77 S CB 0.475 63.635 63.200 -0.068 0.000 1.186 77 S HN 0.163 nan 8.310 nan 0.000 0.567 78 R N 0.000 120.465 120.500 -0.058 0.000 0.000 78 R HA 0.000 4.338 4.340 -0.004 0.000 0.000 78 R CA 0.000 56.075 56.100 -0.042 0.000 0.000 78 R CB 0.000 30.276 30.300 -0.039 0.000 0.000 78 R HN 0.000 nan 8.270 nan 0.000 0.000