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_C DATA FIRST_RESID 5 DATA SEQUENCE NTSVVLGDHF QAFIDSQVAD GRYGSASEVI RAGLRLLEEN EAKLAALRAA DATA SEQUENCE LIEGEESGFI EDFDFDAFIE ERSRA 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 0.000 175.507 175.510 -0.004 0.000 0.000 5 N CA 0.000 53.047 53.050 -0.005 0.000 0.000 5 N CB 0.000 38.485 38.487 -0.004 0.000 0.000 6 T N -0.213 114.338 114.554 -0.006 0.000 2.902 6 T HA 0.574 4.975 4.350 0.085 0.000 0.280 6 T C -0.018 174.679 174.700 -0.003 0.000 0.992 6 T CA -0.650 61.447 62.100 -0.005 0.000 1.015 6 T CB 1.579 70.443 68.868 -0.007 0.000 1.044 6 T HN 0.261 nan 8.240 nan 0.000 0.520 7 S N 0.666 116.366 115.700 -0.001 0.000 2.473 7 S HA 0.674 5.195 4.470 0.085 0.000 0.307 7 S C -0.723 173.879 174.600 0.004 0.000 1.094 7 S CA -0.733 57.468 58.200 0.002 0.000 1.070 7 S CB 0.183 63.385 63.200 0.004 0.000 1.019 7 S HN 0.808 nan 8.310 nan 0.000 0.480 8 V N 2.610 122.529 119.914 0.008 0.000 2.760 8 V HA 0.722 4.893 4.120 0.085 0.000 0.309 8 V C -0.197 175.912 176.094 0.025 0.000 1.077 8 V CA -1.015 61.293 62.300 0.013 0.000 0.910 8 V CB 1.269 33.096 31.823 0.007 0.000 1.008 8 V HN 0.614 nan 8.190 nan 0.000 0.424 9 V N 6.327 126.260 119.914 0.031 0.000 2.405 9 V HA 0.502 4.673 4.120 0.085 0.000 0.264 9 V C -0.656 175.479 176.094 0.069 0.000 1.048 9 V CA 0.082 62.408 62.300 0.043 0.000 0.966 9 V CB 0.491 32.336 31.823 0.037 0.000 1.015 9 V HN 0.720 nan 8.190 nan 0.000 0.477 10 L N 7.010 128.284 121.223 0.086 0.000 2.329 10 L HA 0.739 5.130 4.340 0.085 0.000 0.279 10 L C 0.902 177.849 176.870 0.127 0.000 1.014 10 L CA 0.149 55.076 54.840 0.144 0.000 0.814 10 L CB 1.065 43.224 42.059 0.167 0.000 1.257 10 L HN 0.693 nan 8.230 nan 0.000 0.424 11 G N 0.771 109.657 108.800 0.144 0.000 2.588 11 G HA2 0.296 4.307 3.960 0.085 0.000 0.281 11 G HA3 0.296 4.307 3.960 0.085 0.000 0.281 11 G C 0.363 175.318 174.900 0.091 0.000 1.236 11 G CA -0.319 44.832 45.100 0.086 0.000 0.969 11 G HN 0.675 nan 8.290 nan 0.000 0.504 12 D N -1.141 119.294 120.400 0.058 0.000 2.116 12 D HA -0.174 4.517 4.640 0.085 0.000 0.193 12 D C 1.934 178.269 176.300 0.058 0.000 0.998 12 D CA 1.413 55.445 54.000 0.053 0.000 0.836 12 D CB -0.463 40.359 40.800 0.037 0.000 0.951 12 D HN 0.554 nan 8.370 nan 0.000 0.449 13 H N -0.548 118.480 119.070 -0.070 0.000 2.289 13 H HA -0.173 4.433 4.556 0.083 0.000 0.296 13 H C 1.817 177.144 175.328 -0.001 0.000 1.091 13 H CA 1.458 57.426 56.048 -0.134 0.000 1.274 13 H CB -0.205 29.337 29.762 -0.366 0.000 1.364 13 H HN 0.104 nan 8.280 nan 0.000 0.490 14 F N 0.814 120.823 119.950 0.098 0.000 2.416 14 F HA -0.008 4.561 4.527 0.070 0.000 0.296 14 F C 2.816 178.674 175.800 0.097 0.000 1.099 14 F CA 0.677 58.754 58.000 0.127 0.000 1.427 14 F CB -0.846 38.241 39.000 0.146 0.000 1.079 14 F HN 0.170 nan 8.300 nan 0.000 0.536 15 Q N 0.694 120.638 119.800 0.240 0.000 2.118 15 Q HA -0.263 4.127 4.340 0.085 0.000 0.211 15 Q C 2.235 178.288 176.000 0.089 0.000 0.998 15 Q CA 2.790 58.669 55.803 0.127 0.000 0.872 15 Q CB -0.389 28.398 28.738 0.082 0.000 0.925 15 Q HN 0.344 nan 8.270 nan 0.000 0.414 16 A N -1.259 121.602 122.820 0.068 0.000 1.943 16 A HA -0.010 4.361 4.320 0.085 0.000 0.213 16 A C 1.844 179.448 177.584 0.033 0.000 1.181 16 A CA 0.741 52.789 52.037 0.019 0.000 0.653 16 A CB -0.717 18.269 19.000 -0.024 0.000 0.833 16 A HN 0.552 nan 8.150 nan 0.000 0.451 17 F N 0.957 120.863 119.950 -0.073 0.000 2.134 17 F HA -0.149 4.397 4.527 0.031 0.000 0.299 17 F C 1.828 177.648 175.800 0.034 0.000 1.097 17 F CA 1.653 59.644 58.000 -0.015 0.000 1.264 17 F CB -0.265 38.789 39.000 0.090 0.000 1.001 17 F HN 0.168 nan 8.300 nan 0.000 0.479 18 I N 0.494 121.042 120.570 -0.038 0.000 2.208 18 I HA -0.329 3.892 4.170 0.085 0.000 0.245 18 I C 1.890 177.905 176.117 -0.169 0.000 1.097 18 I CA 1.652 62.852 61.300 -0.165 0.000 1.363 18 I CB -0.537 37.447 38.000 -0.026 0.000 1.051 18 I HN 0.135 nan 8.210 nan 0.000 0.413 19 D N 0.031 120.374 120.400 -0.094 0.000 2.144 19 D HA -0.142 4.549 4.640 0.085 0.000 0.200 19 D C 2.331 178.575 176.300 -0.094 0.000 0.978 19 D CA 1.640 55.598 54.000 -0.070 0.000 0.833 19 D CB -0.341 40.440 40.800 -0.032 0.000 0.961 19 D HN 0.353 nan 8.370 nan 0.000 0.470 20 S N -0.052 115.569 115.700 -0.133 0.000 2.474 20 S HA -0.130 4.391 4.470 0.085 0.000 0.235 20 S C 1.689 176.199 174.600 -0.150 0.000 0.997 20 S CA 0.756 58.884 58.200 -0.120 0.000 0.949 20 S CB 0.006 63.152 63.200 -0.089 0.000 0.766 20 S HN 0.083 nan 8.310 nan 0.000 0.517 21 Q N 0.265 119.932 119.800 -0.222 0.000 2.297 21 Q HA 0.267 4.658 4.340 0.085 0.000 0.203 21 Q C 2.230 178.222 176.000 -0.014 0.000 0.931 21 Q CA 0.845 56.568 55.803 -0.133 0.000 0.885 21 Q CB -0.183 28.436 28.738 -0.200 0.000 0.991 21 Q HN 0.545 nan 8.270 nan 0.000 0.498 22 V N 0.573 120.468 119.914 -0.031 0.000 3.174 22 V HA 0.066 4.237 4.120 0.085 0.000 0.254 22 V C 1.961 178.045 176.094 -0.016 0.000 1.120 22 V CA 1.170 63.471 62.300 0.002 0.000 1.114 22 V CB -0.010 31.810 31.823 -0.006 0.000 0.756 22 V HN 0.211 nan 8.190 nan 0.000 0.467 23 A N -0.306 122.495 122.820 -0.031 0.000 1.935 23 A HA -0.030 4.340 4.320 0.085 0.000 0.214 23 A C 1.257 178.824 177.584 -0.029 0.000 1.178 23 A CA 0.716 52.737 52.037 -0.026 0.000 0.640 23 A CB -0.254 18.730 19.000 -0.026 0.000 0.825 23 A HN 0.523 nan 8.150 nan 0.000 0.447 24 D N -0.953 119.424 120.400 -0.037 0.000 2.352 24 D HA 0.323 5.014 4.640 0.085 0.000 0.238 24 D C 1.196 177.465 176.300 -0.051 0.000 1.286 24 D CA 0.906 54.880 54.000 -0.043 0.000 0.923 24 D CB 0.522 41.292 40.800 -0.050 0.000 1.146 24 D HN 0.038 nan 8.370 nan 0.000 0.471 25 G N 0.617 109.378 108.800 -0.065 0.000 3.383 25 G HA2 -0.052 3.959 3.960 0.085 0.000 0.251 25 G HA3 -0.052 3.959 3.960 0.085 0.000 0.251 25 G C 1.273 176.084 174.900 -0.148 0.000 1.203 25 G CA -0.214 44.837 45.100 -0.080 0.000 0.852 25 G HN 0.178 nan 8.290 nan 0.000 0.531 26 R N -0.142 120.241 120.500 -0.196 0.000 2.066 26 R HA 0.046 4.437 4.340 0.085 0.000 0.232 26 R C -0.190 175.669 176.300 -0.736 0.000 1.131 26 R CA 0.852 56.672 56.100 -0.466 0.000 0.955 26 R CB -0.282 29.754 30.300 -0.439 0.000 0.851 26 R HN 0.438 nan 8.270 nan 0.000 0.432 27 Y N -3.008 117.260 120.300 -0.054 0.000 2.553 27 Y HA 0.396 4.989 4.550 0.071 0.000 0.347 27 Y C 1.267 177.141 175.900 -0.043 0.000 1.019 27 Y CA -0.595 57.477 58.100 -0.046 0.000 1.032 27 Y CB 1.569 39.996 38.460 -0.054 0.000 1.284 27 Y HN -0.026 nan 8.280 nan 0.000 0.466 28 G N 0.074 108.950 108.800 0.127 0.000 2.551 28 G HA2 0.264 4.275 3.960 0.085 0.000 0.216 28 G HA3 0.264 4.275 3.960 0.085 0.000 0.216 28 G C 0.006 174.933 174.900 0.045 0.000 1.137 28 G CA 0.770 45.904 45.100 0.058 0.000 0.798 28 G HN 0.578 nan 8.290 nan 0.000 0.536 29 S N -2.595 113.136 115.700 0.053 0.000 2.615 29 S HA 0.654 5.175 4.470 0.085 0.000 0.269 29 S C 0.941 175.529 174.600 -0.021 0.000 1.161 29 S CA 0.239 58.446 58.200 0.012 0.000 0.817 29 S CB 1.249 64.452 63.200 0.005 0.000 1.131 29 S HN 0.558 nan 8.310 nan 0.000 0.467 30 A N 1.811 124.611 122.820 -0.033 0.000 1.892 30 A HA -0.024 4.347 4.320 0.085 0.000 0.218 30 A C 2.183 179.720 177.584 -0.078 0.000 1.188 30 A CA 2.468 54.471 52.037 -0.056 0.000 0.631 30 A CB -1.702 17.278 19.000 -0.032 0.000 0.822 30 A HN 1.042 nan 8.150 nan 0.000 0.447 31 S N -0.802 114.865 115.700 -0.054 0.000 2.400 31 S HA -0.182 4.339 4.470 0.085 0.000 0.232 31 S C 1.890 176.442 174.600 -0.080 0.000 1.025 31 S CA 1.426 59.592 58.200 -0.056 0.000 0.993 31 S CB -0.257 62.925 63.200 -0.032 0.000 0.808 31 S HN 0.748 nan 8.310 nan 0.000 0.478 32 E N 0.717 120.870 120.200 -0.078 0.000 2.107 32 E HA -0.096 4.305 4.350 0.085 0.000 0.191 32 E C 1.850 178.269 176.600 -0.301 0.000 0.982 32 E CA 0.832 57.179 56.400 -0.088 0.000 0.809 32 E CB 0.048 29.768 29.700 0.033 0.000 0.756 32 E HN 0.311 nan 8.360 nan 0.000 0.459 33 V N 1.092 120.751 119.914 -0.425 0.000 2.270 33 V HA -0.259 3.912 4.120 0.085 0.000 0.245 33 V C 2.350 178.223 176.094 -0.369 0.000 1.043 33 V CA 1.654 63.548 62.300 -0.677 0.000 1.014 33 V CB -0.428 31.111 31.823 -0.473 0.000 0.645 33 V HN 0.305 nan 8.190 nan 0.000 0.447 34 I N -0.348 120.090 120.570 -0.220 0.000 2.194 34 I HA -0.297 3.924 4.170 0.085 0.000 0.246 34 I C 2.776 178.814 176.117 -0.132 0.000 1.093 34 I CA 1.726 62.933 61.300 -0.156 0.000 1.355 34 I CB -0.450 37.482 38.000 -0.113 0.000 1.046 34 I HN 0.210 nan 8.210 nan 0.000 0.413 35 R N 0.480 120.905 120.500 -0.125 0.000 2.081 35 R HA -0.157 4.233 4.340 0.085 0.000 0.235 35 R C 2.485 178.739 176.300 -0.077 0.000 1.131 35 R CA 1.471 57.522 56.100 -0.082 0.000 0.960 35 R CB -0.564 29.703 30.300 -0.055 0.000 0.856 35 R HN 0.406 nan 8.270 nan 0.000 0.436 36 A N 0.931 123.678 122.820 -0.122 0.000 1.873 36 A HA -0.165 4.206 4.320 0.085 0.000 0.218 36 A C 2.412 179.968 177.584 -0.047 0.000 1.193 36 A CA 2.059 54.053 52.037 -0.072 0.000 0.629 36 A CB -1.443 17.466 19.000 -0.153 0.000 0.826 36 A HN 0.489 nan 8.150 nan 0.000 0.447 37 G N -0.258 108.492 108.800 -0.084 0.000 2.491 37 G HA2 -0.248 3.763 3.960 0.085 0.000 0.218 37 G HA3 -0.248 3.763 3.960 0.085 0.000 0.218 37 G C 1.570 176.437 174.900 -0.055 0.000 1.180 37 G CA 1.183 46.243 45.100 -0.068 0.000 0.774 37 G HN 0.450 nan 8.290 nan 0.000 0.562 38 L N -0.106 121.081 121.223 -0.061 0.000 2.079 38 L HA -0.087 4.304 4.340 0.085 0.000 0.210 38 L C 2.944 179.798 176.870 -0.025 0.000 1.081 38 L CA 1.443 56.257 54.840 -0.043 0.000 0.752 38 L CB -0.342 41.691 42.059 -0.043 0.000 0.896 38 L HN 0.236 nan 8.230 nan 0.000 0.433 39 R N 0.080 120.569 120.500 -0.019 0.000 2.081 39 R HA -0.194 4.197 4.340 0.085 0.000 0.235 39 R C 2.295 178.595 176.300 0.000 0.000 1.131 39 R CA 1.390 57.487 56.100 -0.005 0.000 0.960 39 R CB -0.185 30.119 30.300 0.006 0.000 0.856 39 R HN 0.169 nan 8.270 nan 0.000 0.436 40 L N 0.650 121.874 121.223 0.001 0.000 2.056 40 L HA -0.097 4.294 4.340 0.085 0.000 0.207 40 L C 2.131 179.001 176.870 -0.001 0.000 1.078 40 L CA 1.210 56.054 54.840 0.006 0.000 0.749 40 L CB -0.529 41.538 42.059 0.012 0.000 0.901 40 L HN 0.263 nan 8.230 nan 0.000 0.433 41 L N -0.315 120.902 121.223 -0.010 0.000 1.970 41 L HA -0.259 4.132 4.340 0.085 0.000 0.212 41 L C 2.515 179.381 176.870 -0.008 0.000 1.071 41 L CA 2.127 56.960 54.840 -0.012 0.000 0.751 41 L CB -0.727 41.319 42.059 -0.021 0.000 0.889 41 L HN 0.442 nan 8.230 nan 0.000 0.432 42 E N -0.664 119.531 120.200 -0.008 0.000 2.097 42 E HA -0.293 4.108 4.350 0.085 0.000 0.196 42 E C 2.034 178.633 176.600 -0.002 0.000 1.000 42 E CA 1.823 58.219 56.400 -0.005 0.000 0.804 42 E CB -0.135 29.562 29.700 -0.006 0.000 0.740 42 E HN 0.652 nan 8.360 nan 0.000 0.454 43 E N 0.100 120.300 120.200 0.001 0.000 2.077 43 E HA -0.187 4.214 4.350 0.085 0.000 0.193 43 E C 2.078 178.680 176.600 0.003 0.000 0.989 43 E CA 0.882 57.284 56.400 0.004 0.000 0.800 43 E CB -0.161 29.543 29.700 0.007 0.000 0.746 43 E HN 0.319 nan 8.360 nan 0.000 0.452 44 N N 0.714 119.416 118.700 0.003 0.000 2.135 44 N HA -0.183 4.607 4.740 0.085 0.000 0.186 44 N C 1.828 177.339 175.510 0.001 0.000 1.027 44 N CA 0.858 53.910 53.050 0.003 0.000 0.849 44 N CB 0.153 38.641 38.487 0.003 0.000 1.002 44 N HN -0.033 nan 8.380 nan 0.000 0.425 45 E N 0.792 120.992 120.200 -0.001 0.000 2.130 45 E HA -0.096 4.305 4.350 0.085 0.000 0.196 45 E C 1.621 178.221 176.600 -0.001 0.000 0.998 45 E CA 1.444 57.843 56.400 -0.002 0.000 0.806 45 E CB -0.328 29.370 29.700 -0.003 0.000 0.738 45 E HN 0.482 nan 8.360 nan 0.000 0.459 46 A N -0.251 122.569 122.820 -0.001 0.000 1.975 46 A HA -0.029 4.342 4.320 0.085 0.000 0.215 46 A C 1.965 179.549 177.584 -0.000 0.000 1.170 46 A CA 1.120 53.157 52.037 -0.001 0.000 0.656 46 A CB -0.163 18.837 19.000 -0.000 0.000 0.821 46 A HN 0.104 nan 8.150 nan 0.000 0.449 47 K N -0.615 119.786 120.400 0.001 0.000 2.097 47 K HA -0.073 4.298 4.320 0.085 0.000 0.206 47 K C 1.783 178.383 176.600 0.001 0.000 1.049 47 K CA 1.243 57.531 56.287 0.001 0.000 0.933 47 K CB -0.283 32.218 32.500 0.003 0.000 0.717 47 K HN 0.374 nan 8.250 nan 0.000 0.442 48 L N 0.529 121.752 121.223 0.000 0.000 2.056 48 L HA -0.107 4.284 4.340 0.085 0.000 0.207 48 L C 2.073 178.942 176.870 -0.001 0.000 1.078 48 L CA 1.771 56.611 54.840 0.000 0.000 0.749 48 L CB -0.614 41.445 42.059 0.000 0.000 0.901 48 L HN 0.154 nan 8.230 nan 0.000 0.433 49 A N -0.589 122.230 122.820 -0.002 0.000 1.873 49 A HA -0.097 4.274 4.320 0.085 0.000 0.215 49 A C 2.459 180.041 177.584 -0.003 0.000 1.186 49 A CA 1.696 53.731 52.037 -0.003 0.000 0.616 49 A CB -1.223 17.776 19.000 -0.003 0.000 0.823 49 A HN 0.528 nan 8.150 nan 0.000 0.442 50 A N -0.659 122.159 122.820 -0.003 0.000 1.948 50 A HA -0.120 4.251 4.320 0.085 0.000 0.220 50 A C 2.129 179.710 177.584 -0.005 0.000 1.177 50 A CA 1.917 53.952 52.037 -0.004 0.000 0.636 50 A CB -0.586 18.413 19.000 -0.003 0.000 0.815 50 A HN 0.581 nan 8.150 nan 0.000 0.449 51 L N -0.297 120.924 121.223 -0.004 0.000 2.027 51 L HA -0.082 4.309 4.340 0.085 0.000 0.206 51 L C 2.532 179.399 176.870 -0.005 0.000 1.074 51 L CA 1.850 56.688 54.840 -0.004 0.000 0.745 51 L CB -0.595 41.463 42.059 -0.001 0.000 0.898 51 L HN 0.357 nan 8.230 nan 0.000 0.433 52 R N -0.735 119.762 120.500 -0.004 0.000 2.075 52 R HA -0.070 4.321 4.340 0.085 0.000 0.232 52 R C 2.209 178.505 176.300 -0.007 0.000 1.126 52 R CA 1.215 57.313 56.100 -0.004 0.000 0.963 52 R CB -0.726 29.572 30.300 -0.002 0.000 0.858 52 R HN 0.456 nan 8.270 nan 0.000 0.435 53 A N 1.548 124.363 122.820 -0.008 0.000 1.940 53 A HA -0.144 4.227 4.320 0.085 0.000 0.219 53 A C 2.392 179.967 177.584 -0.016 0.000 1.176 53 A CA 1.785 53.816 52.037 -0.011 0.000 0.631 53 A CB -0.576 18.418 19.000 -0.010 0.000 0.814 53 A HN 0.407 nan 8.150 nan 0.000 0.446 54 A N -0.953 121.857 122.820 -0.015 0.000 1.930 54 A HA 0.058 4.429 4.320 0.085 0.000 0.217 54 A C 1.975 179.544 177.584 -0.026 0.000 1.175 54 A CA 1.560 53.584 52.037 -0.021 0.000 0.627 54 A CB -0.414 18.576 19.000 -0.017 0.000 0.815 54 A HN 0.384 nan 8.150 nan 0.000 0.443 55 L N -0.468 120.744 121.223 -0.018 0.000 2.109 55 L HA -0.012 4.379 4.340 0.085 0.000 0.207 55 L C 2.316 179.176 176.870 -0.017 0.000 1.086 55 L CA 1.231 56.062 54.840 -0.015 0.000 0.760 55 L CB -0.893 41.164 42.059 -0.004 0.000 0.910 55 L HN 0.374 nan 8.230 nan 0.000 0.437 56 I N -0.553 120.008 120.570 -0.016 0.000 2.142 56 I HA -0.327 3.894 4.170 0.085 0.000 0.240 56 I C 2.551 178.648 176.117 -0.033 0.000 1.078 56 I CA 1.344 62.634 61.300 -0.016 0.000 1.343 56 I CB -0.130 37.863 38.000 -0.012 0.000 1.046 56 I HN 0.350 nan 8.210 nan 0.000 0.405 57 E N 0.722 120.899 120.200 -0.040 0.000 2.086 57 E HA -0.263 4.138 4.350 0.085 0.000 0.200 57 E C 2.233 178.780 176.600 -0.088 0.000 1.012 57 E CA 1.658 58.025 56.400 -0.056 0.000 0.812 57 E CB -0.367 29.303 29.700 -0.049 0.000 0.743 57 E HN 0.547 nan 8.360 nan 0.000 0.453 58 G N 0.356 109.102 108.800 -0.089 0.000 2.440 58 G HA2 -0.306 3.705 3.960 0.085 0.000 0.218 58 G HA3 -0.306 3.705 3.960 0.085 0.000 0.218 58 G C 1.289 176.076 174.900 -0.188 0.000 1.154 58 G CA 1.021 46.039 45.100 -0.136 0.000 0.767 58 G HN 0.364 nan 8.290 nan 0.000 0.552 59 E N 0.483 120.626 120.200 -0.095 0.000 2.110 59 E HA -0.098 4.303 4.350 0.085 0.000 0.193 59 E C 2.382 178.924 176.600 -0.097 0.000 0.988 59 E CA 1.134 57.503 56.400 -0.050 0.000 0.804 59 E CB -0.068 29.648 29.700 0.026 0.000 0.745 59 E HN 0.605 nan 8.360 nan 0.000 0.458 60 E N 0.568 120.713 120.200 -0.091 0.000 2.371 60 E HA -0.063 4.338 4.350 0.085 0.000 0.194 60 E C 1.994 178.522 176.600 -0.119 0.000 1.012 60 E CA 0.764 57.119 56.400 -0.076 0.000 0.860 60 E CB 0.083 29.754 29.700 -0.048 0.000 0.811 60 E HN 0.168 nan 8.360 nan 0.000 0.502 61 S N 0.714 116.302 115.700 -0.186 0.000 2.500 61 S HA 0.011 4.531 4.470 0.085 0.000 0.239 61 S C 1.267 175.716 174.600 -0.252 0.000 0.989 61 S CA 0.363 58.438 58.200 -0.209 0.000 0.951 61 S CB -0.504 62.552 63.200 -0.240 0.000 0.759 61 S HN 0.409 nan 8.310 nan 0.000 0.523 62 G N 0.371 108.980 108.800 -0.318 0.000 2.828 62 G HA2 -0.069 3.942 3.960 0.085 0.000 0.463 62 G HA3 -0.069 3.942 3.960 0.085 0.000 0.463 62 G C -0.708 173.892 174.900 -0.500 0.000 1.394 62 G CA -0.370 44.583 45.100 -0.246 0.000 0.862 62 G HN 0.414 nan 8.290 nan 0.000 0.540 63 F N -0.780 119.151 119.950 -0.032 0.000 2.563 63 F HA 0.725 5.303 4.527 0.085 0.000 0.316 63 F C 0.762 176.543 175.800 -0.032 0.000 1.076 63 F CA -0.799 57.177 58.000 -0.039 0.000 0.921 63 F CB 1.943 40.925 39.000 -0.030 0.000 1.209 63 F HN 0.468 nan 8.300 nan 0.000 0.462 64 I N 1.591 122.252 120.570 0.152 0.000 2.392 64 I HA 0.330 4.551 4.170 0.085 0.000 0.295 64 I C 0.282 176.485 176.117 0.142 0.000 0.985 64 I CA -0.192 61.175 61.300 0.112 0.000 1.221 64 I CB 1.778 39.814 38.000 0.061 0.000 1.366 64 I HN 0.662 nan 8.210 nan 0.000 0.467 65 E N 2.002 122.273 120.200 0.118 0.000 2.431 65 E HA -0.045 4.356 4.350 0.085 0.000 0.200 65 E C -0.043 176.615 176.600 0.096 0.000 0.995 65 E CA 0.270 56.724 56.400 0.090 0.000 0.915 65 E CB 0.406 30.140 29.700 0.058 0.000 0.930 65 E HN 0.737 nan 8.360 nan 0.000 0.496 66 D N -0.729 119.744 120.400 0.121 0.000 2.650 66 D HA -0.016 4.675 4.640 0.085 0.000 0.265 66 D C -0.373 176.010 176.300 0.139 0.000 1.339 66 D CA -0.673 53.390 54.000 0.105 0.000 0.816 66 D CB -0.934 39.907 40.800 0.067 0.000 1.091 66 D HN -0.087 nan 8.370 nan 0.000 0.483 67 F N 2.169 122.126 119.950 0.011 0.000 2.580 67 F HA 0.113 4.691 4.527 0.085 0.000 0.398 67 F C 0.376 176.192 175.800 0.026 0.000 1.023 67 F CA -0.009 57.980 58.000 -0.017 0.000 1.188 67 F CB 0.539 39.492 39.000 -0.078 0.000 1.005 67 F HN -0.125 nan 8.300 nan 0.000 0.546 68 D N 6.290 126.317 120.400 -0.621 0.000 2.485 68 D HA 0.060 4.751 4.640 0.085 0.000 0.221 68 D C 0.721 176.598 176.300 -0.706 0.000 1.112 68 D CA -0.139 53.594 54.000 -0.444 0.000 0.911 68 D CB -0.097 40.562 40.800 -0.235 0.000 1.019 68 D HN 0.436 nan 8.370 nan 0.000 0.516 69 F N 1.810 121.437 119.950 -0.539 0.000 2.259 69 F HA -0.075 4.503 4.527 0.085 0.000 0.298 69 F C 1.661 177.428 175.800 -0.055 0.000 1.088 69 F CA 0.910 58.752 58.000 -0.264 0.000 1.358 69 F CB 0.172 39.194 39.000 0.036 0.000 1.040 69 F HN 0.316 nan 8.300 nan 0.000 0.505 70 D N -0.299 120.200 120.400 0.165 0.000 2.144 70 D HA -0.153 4.538 4.640 0.085 0.000 0.199 70 D C 2.274 178.611 176.300 0.061 0.000 0.984 70 D CA 1.444 55.509 54.000 0.108 0.000 0.834 70 D CB -0.341 40.489 40.800 0.050 0.000 0.955 70 D HN 0.263 nan 8.370 nan 0.000 0.465 71 A N -0.340 122.473 122.820 -0.010 0.000 1.970 71 A HA -0.040 4.331 4.320 0.085 0.000 0.216 71 A C 1.960 179.539 177.584 -0.008 0.000 1.170 71 A CA 0.436 52.455 52.037 -0.030 0.000 0.645 71 A CB -0.834 18.128 19.000 -0.063 0.000 0.816 71 A HN 0.271 nan 8.150 nan 0.000 0.447 72 F N 1.063 120.899 119.950 -0.190 0.000 2.095 72 F HA -0.217 4.360 4.527 0.085 0.000 0.298 72 F C 1.857 177.667 175.800 0.015 0.000 1.104 72 F CA 1.952 59.891 58.000 -0.102 0.000 1.232 72 F CB -0.274 38.636 39.000 -0.150 0.000 0.987 72 F HN 0.191 nan 8.300 nan 0.000 0.475 73 I N 0.058 120.684 120.570 0.093 0.000 2.179 73 I HA -0.271 3.950 4.170 0.085 0.000 0.242 73 I C 2.346 178.416 176.117 -0.079 0.000 1.088 73 I CA 1.576 62.877 61.300 0.001 0.000 1.357 73 I CB -0.596 37.507 38.000 0.173 0.000 1.051 73 I HN 0.127 nan 8.210 nan 0.000 0.409 74 E N 0.895 121.074 120.200 -0.036 0.000 2.035 74 E HA -0.324 4.077 4.350 0.085 0.000 0.204 74 E C 2.025 178.575 176.600 -0.084 0.000 1.025 74 E CA 2.033 58.405 56.400 -0.046 0.000 0.835 74 E CB -0.140 29.543 29.700 -0.028 0.000 0.764 74 E HN 0.360 nan 8.360 nan 0.000 0.457 75 E N -0.343 119.794 120.200 -0.104 0.000 2.085 75 E HA -0.219 4.182 4.350 0.085 0.000 0.194 75 E C 1.979 178.481 176.600 -0.164 0.000 0.994 75 E CA 1.285 57.618 56.400 -0.112 0.000 0.801 75 E CB 0.108 29.754 29.700 -0.090 0.000 0.743 75 E HN -0.005 nan 8.360 nan 0.000 0.453 76 R N -0.046 120.279 120.500 -0.291 0.000 2.092 76 R HA 0.025 4.415 4.340 0.085 0.000 0.231 76 R C 2.501 178.701 176.300 -0.166 0.000 1.119 76 R CA 1.178 57.096 56.100 -0.303 0.000 0.970 76 R CB -0.825 29.153 30.300 -0.537 0.000 0.864 76 R HN 0.143 nan 8.270 nan 0.000 0.440 77 S N 0.673 116.294 115.700 -0.132 0.000 2.383 77 S HA -0.118 4.403 4.470 0.085 0.000 0.227 77 S C 1.895 176.461 174.600 -0.057 0.000 1.026 77 S CA 1.163 59.319 58.200 -0.073 0.000 0.981 77 S CB -0.119 63.050 63.200 -0.051 0.000 0.818 77 S HN 0.209 nan 8.310 nan 0.000 0.472 78 R N 1.736 122.200 120.500 -0.060 0.000 2.120 78 R HA 0.090 4.481 4.340 0.085 0.000 0.234 78 R C 0.822 177.098 176.300 -0.041 0.000 1.123 78 R CA 1.042 57.115 56.100 -0.044 0.000 0.975 78 R CB -0.393 29.882 30.300 -0.042 0.000 0.866 78 R HN 0.386 nan 8.270 nan 0.000 0.446 79 A N 0.000 122.788 122.820 -0.053 0.000 2.254 79 A HA 0.000 4.371 4.320 0.085 0.000 0.244 79 A CA 0.000 52.011 52.037 -0.044 0.000 0.836 79 A CB 0.000 18.968 19.000 -0.053 0.000 0.831 79 A HN 0.000 nan 8.150 nan 0.000 0.486