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 3l73_1_T DATA FIRST_RESID 2 DATA SEQUENCE IHFGNLARVR HIITYSLSPF EQRAIPNIFS DALPNVWRRF SSQVFKVAPP DATA SEQUENCE FLGAYLLYSW GTQEFERLKR KNPADYEND 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 2 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.007 176.117 -0.184 0.000 1.063 2 I CA 0.000 61.269 61.300 -0.052 0.000 1.566 2 I CB 0.000 37.956 38.000 -0.074 0.000 1.214 3 H N 4.023 123.088 119.070 -0.008 0.000 3.861 3 H HA 0.302 4.858 4.556 0.000 0.000 0.266 3 H C -0.951 174.283 175.328 -0.157 0.000 1.134 3 H CA 0.082 56.070 56.048 -0.100 0.000 1.195 3 H CB 0.723 30.381 29.762 -0.174 0.000 1.552 3 H HN 0.410 nan 8.280 nan 0.000 0.840 4 F N 1.052 121.058 119.950 0.094 0.000 2.313 4 F HA 0.448 4.975 4.527 -0.000 0.000 0.369 4 F C 1.122 176.938 175.800 0.026 0.000 1.109 4 F CA 0.581 58.613 58.000 0.053 0.000 1.132 4 F CB 1.507 40.530 39.000 0.038 0.000 1.291 4 F HN 0.296 nan 8.300 nan 0.000 0.496 5 G N 2.418 111.357 108.800 0.231 0.000 2.425 5 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.177 5 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.177 5 G C 0.497 175.440 174.900 0.072 0.000 0.999 5 G CA -0.356 44.823 45.100 0.131 0.000 0.723 5 G HN 0.520 nan 8.290 nan 0.000 0.491 6 N N 0.167 118.902 118.700 0.058 0.000 2.181 6 N HA 0.230 4.970 4.740 -0.000 0.000 0.207 6 N C 2.133 177.660 175.510 0.028 0.000 1.182 6 N CA 0.092 53.159 53.050 0.028 0.000 0.893 6 N CB 0.472 38.961 38.487 0.003 0.000 1.032 6 N HN 0.351 nan 8.380 nan 0.000 0.513 7 L N 0.946 122.188 121.223 0.032 0.000 1.944 7 L HA -0.084 4.256 4.340 -0.000 0.000 0.218 7 L C 1.012 177.886 176.870 0.007 0.000 1.075 7 L CA 1.410 56.255 54.840 0.009 0.000 0.767 7 L CB -0.236 41.811 42.059 -0.019 0.000 0.890 7 L HN 0.118 nan 8.230 nan 0.000 0.434 8 A N -1.264 121.564 122.820 0.013 0.000 2.606 8 A HA 0.620 4.940 4.320 -0.000 0.000 0.293 8 A C -1.002 176.583 177.584 0.001 0.000 1.082 8 A CA -0.644 51.396 52.037 0.004 0.000 0.685 8 A CB 1.198 20.198 19.000 0.000 0.000 1.284 8 A HN 0.125 nan 8.150 nan 0.000 0.408 9 R N 0.868 121.363 120.500 -0.008 0.000 2.220 9 R HA 0.539 4.879 4.340 -0.000 0.000 0.340 9 R C -1.556 174.725 176.300 -0.031 0.000 1.076 9 R CA 0.239 56.327 56.100 -0.020 0.000 0.920 9 R CB 0.113 30.401 30.300 -0.021 0.000 1.062 9 R HN 0.464 nan 8.270 nan 0.000 0.469 10 V N 6.073 125.963 119.914 -0.040 0.000 2.540 10 V HA 0.571 4.691 4.120 -0.000 0.000 0.302 10 V C -0.203 175.827 176.094 -0.107 0.000 1.035 10 V CA -0.722 61.546 62.300 -0.054 0.000 0.873 10 V CB 1.859 33.666 31.823 -0.028 0.000 0.992 10 V HN 0.765 nan 8.190 nan 0.000 0.428 11 R N 2.700 123.101 120.500 -0.166 0.000 2.686 11 R HA 0.566 4.906 4.340 -0.000 0.000 0.283 11 R C -0.203 175.904 176.300 -0.322 0.000 0.978 11 R CA -0.888 54.990 56.100 -0.369 0.000 0.897 11 R CB 1.480 31.407 30.300 -0.622 0.000 1.192 11 R HN 0.999 nan 8.270 nan 0.000 0.457 12 H N 0.096 119.164 119.070 -0.003 0.000 2.936 12 H HA -0.153 4.403 4.556 -0.000 0.000 0.276 12 H C -0.485 174.839 175.328 -0.005 0.000 1.216 12 H CA 0.403 56.450 56.048 -0.003 0.000 1.132 12 H CB -1.303 28.461 29.762 0.003 0.000 1.303 12 H HN 0.421 nan 8.280 nan 0.000 0.370 13 I N 1.732 122.338 120.570 0.061 0.000 2.377 13 I HA 0.375 4.545 4.170 -0.000 0.000 0.293 13 I C 0.482 176.589 176.117 -0.017 0.000 0.987 13 I CA -0.672 60.647 61.300 0.031 0.000 1.185 13 I CB 1.509 39.518 38.000 0.016 0.000 1.341 13 I HN 0.084 nan 8.210 nan 0.000 0.455 14 I N 4.943 125.487 120.570 -0.043 0.000 2.562 14 I HA 0.513 4.683 4.170 -0.000 0.000 0.301 14 I C -0.135 175.822 176.117 -0.266 0.000 1.003 14 I CA -0.461 60.732 61.300 -0.178 0.000 1.127 14 I CB 2.244 40.129 38.000 -0.193 0.000 1.304 14 I HN 0.562 nan 8.210 nan 0.000 0.446 15 T N 0.971 115.261 114.554 -0.441 0.000 2.933 15 T HA 0.645 4.995 4.350 -0.000 0.000 0.305 15 T C -1.219 173.180 174.700 -0.501 0.000 1.092 15 T CA -0.827 61.072 62.100 -0.334 0.000 1.008 15 T CB 1.377 70.178 68.868 -0.112 0.000 1.102 15 T HN 0.315 nan 8.240 nan 0.000 0.469 16 Y N 0.234 120.540 120.300 0.011 0.000 2.425 16 Y HA 0.764 5.314 4.550 0.000 0.000 0.344 16 Y C 0.261 176.166 175.900 0.009 0.000 0.969 16 Y CA -0.898 57.209 58.100 0.010 0.000 1.052 16 Y CB 2.575 41.041 38.460 0.011 0.000 1.215 16 Y HN 0.887 nan 8.280 nan 0.000 0.451 17 S N 2.854 118.640 115.700 0.144 0.000 2.579 17 S HA 0.751 5.221 4.470 -0.000 0.000 0.272 17 S C -1.367 173.277 174.600 0.074 0.000 1.141 17 S CA -0.963 57.290 58.200 0.087 0.000 0.843 17 S CB 1.685 64.913 63.200 0.048 0.000 1.122 17 S HN 0.486 nan 8.310 nan 0.000 0.468 18 L N 1.312 122.567 121.223 0.054 0.000 2.354 18 L HA 0.608 4.948 4.340 -0.000 0.000 0.269 18 L C 0.521 177.417 176.870 0.045 0.000 1.005 18 L CA -0.901 53.970 54.840 0.051 0.000 0.819 18 L CB 1.913 43.999 42.059 0.045 0.000 1.311 18 L HN 0.736 nan 8.230 nan 0.000 0.423 19 S N 1.766 117.506 115.700 0.066 0.000 2.558 19 S HA 0.059 4.529 4.470 -0.000 0.000 0.287 19 S C -1.627 173.002 174.600 0.048 0.000 1.321 19 S CA -0.566 57.690 58.200 0.094 0.000 1.048 19 S CB 0.723 64.026 63.200 0.172 0.000 0.844 19 S HN 0.435 nan 8.310 nan 0.000 0.512 20 P HA -0.006 nan 4.420 nan 0.000 0.222 20 P C 0.431 177.558 177.300 -0.287 0.000 1.147 20 P CA 1.132 64.095 63.100 -0.229 0.000 0.790 20 P CB -0.007 31.445 31.700 -0.413 0.000 0.780 21 F N -0.525 119.428 119.950 0.006 0.000 2.811 21 F HA 0.042 4.569 4.527 -0.000 0.000 0.301 21 F C 1.906 177.710 175.800 0.006 0.000 1.151 21 F CA 0.688 58.691 58.000 0.005 0.000 1.412 21 F CB -0.328 38.675 39.000 0.004 0.000 1.113 21 F HN -0.069 nan 8.300 nan 0.000 0.579 22 E N 0.219 120.504 120.200 0.141 0.000 2.460 22 E HA 0.063 4.413 4.350 -0.000 0.000 0.200 22 E C 0.485 177.115 176.600 0.049 0.000 1.011 22 E CA 0.181 56.636 56.400 0.091 0.000 0.912 22 E CB 0.158 29.905 29.700 0.079 0.000 0.953 22 E HN 0.532 nan 8.360 nan 0.000 0.494 23 Q N 0.194 120.008 119.800 0.023 0.000 2.495 23 Q HA 0.581 4.921 4.340 -0.000 0.000 0.283 23 Q C -0.283 175.710 176.000 -0.012 0.000 1.097 23 Q CA -0.966 54.840 55.803 0.004 0.000 0.836 23 Q CB 1.518 30.254 28.738 -0.004 0.000 1.426 23 Q HN -0.196 nan 8.270 nan 0.000 0.459 24 R N -0.308 120.185 120.500 -0.011 0.000 2.457 24 R HA 0.478 4.818 4.340 -0.000 0.000 0.284 24 R C 0.492 176.773 176.300 -0.033 0.000 1.024 24 R CA 0.209 56.299 56.100 -0.017 0.000 1.025 24 R CB 1.088 31.385 30.300 -0.005 0.000 1.063 24 R HN 0.851 nan 8.270 nan 0.000 0.493 25 A N 3.257 126.052 122.820 -0.041 0.000 1.854 25 A HA 0.005 4.325 4.320 -0.000 0.000 0.214 25 A C 1.075 178.635 177.584 -0.040 0.000 1.192 25 A CA 0.967 52.974 52.037 -0.050 0.000 0.611 25 A CB -0.090 18.877 19.000 -0.054 0.000 0.832 25 A HN 0.631 nan 8.150 nan 0.000 0.442 26 I N 1.693 122.242 120.570 -0.036 0.000 2.621 26 I HA 0.250 4.420 4.170 -0.000 0.000 0.276 26 I C -2.492 173.603 176.117 -0.037 0.000 1.118 26 I CA -1.646 59.629 61.300 -0.041 0.000 1.159 26 I CB 1.372 39.343 38.000 -0.048 0.000 1.357 26 I HN 0.197 nan 8.210 nan 0.000 0.513 27 P HA 0.295 nan 4.420 nan 0.000 0.282 27 P C -0.626 176.662 177.300 -0.020 0.000 1.259 27 P CA -0.338 62.753 63.100 -0.016 0.000 0.826 27 P CB 0.751 32.447 31.700 -0.008 0.000 1.064 28 N N 1.124 119.824 118.700 0.001 0.000 2.669 28 N HA -0.173 4.567 4.740 -0.000 0.000 0.266 28 N C 1.143 176.632 175.510 -0.035 0.000 1.024 28 N CA 0.440 53.498 53.050 0.014 0.000 0.766 28 N CB -1.696 36.803 38.487 0.020 0.000 0.898 28 N HN 0.501 nan 8.380 nan 0.000 0.548 29 I N -1.181 119.320 120.570 -0.114 0.000 2.286 29 I HA -0.242 3.928 4.170 -0.000 0.000 0.248 29 I C 1.688 177.559 176.117 -0.409 0.000 1.115 29 I CA 1.567 62.673 61.300 -0.323 0.000 1.392 29 I CB -0.224 37.440 38.000 -0.561 0.000 1.065 29 I HN 0.154 nan 8.210 nan 0.000 0.418 30 F N 0.496 120.449 119.950 0.005 0.000 2.317 30 F HA -0.069 4.458 4.527 -0.000 0.000 0.290 30 F C 2.829 178.633 175.800 0.007 0.000 1.075 30 F CA 0.871 58.873 58.000 0.003 0.000 1.380 30 F CB -0.500 38.498 39.000 -0.004 0.000 1.093 30 F HN -0.018 nan 8.300 nan 0.000 0.524 31 S N -1.188 114.620 115.700 0.179 0.000 2.453 31 S HA -0.128 4.342 4.470 -0.000 0.000 0.231 31 S C 1.238 175.878 174.600 0.067 0.000 1.005 31 S CA 1.612 59.876 58.200 0.106 0.000 0.949 31 S CB -0.125 63.124 63.200 0.082 0.000 0.774 31 S HN 0.404 nan 8.310 nan 0.000 0.510 32 D N 0.476 120.903 120.400 0.045 0.000 2.760 32 D HA 0.434 5.074 4.640 -0.000 0.000 0.285 32 D C 1.924 178.235 176.300 0.018 0.000 1.178 32 D CA 0.696 54.714 54.000 0.030 0.000 1.031 32 D CB -0.413 40.398 40.800 0.019 0.000 1.544 32 D HN 0.229 nan 8.370 nan 0.000 0.468 33 A N 1.612 124.422 122.820 -0.018 0.000 1.836 33 A HA -0.135 4.185 4.320 -0.000 0.000 0.215 33 A C 2.312 179.887 177.584 -0.014 0.000 1.214 33 A CA 1.812 53.825 52.037 -0.039 0.000 0.636 33 A CB -1.299 17.638 19.000 -0.106 0.000 0.847 33 A HN 0.325 nan 8.150 nan 0.000 0.451 34 L N -0.327 120.873 121.223 -0.038 0.000 2.013 34 L HA -0.180 4.160 4.340 -0.000 0.000 0.212 34 L C -0.218 176.717 176.870 0.110 0.000 1.073 34 L CA 1.983 56.836 54.840 0.021 0.000 0.753 34 L CB -1.947 40.119 42.059 0.011 0.000 0.890 34 L HN 0.265 nan 8.230 nan 0.000 0.432 35 P HA -0.182 nan 4.420 nan 0.000 0.215 35 P C 1.207 178.626 177.300 0.198 0.000 1.163 35 P CA 1.510 64.704 63.100 0.156 0.000 0.894 35 P CB -0.110 31.656 31.700 0.109 0.000 0.791 36 N N -0.787 117.986 118.700 0.122 0.000 2.166 36 N HA -0.095 4.645 4.740 -0.000 0.000 0.186 36 N C 1.697 177.264 175.510 0.094 0.000 1.019 36 N CA 1.159 54.265 53.050 0.094 0.000 0.856 36 N CB -0.697 37.821 38.487 0.051 0.000 0.993 36 N HN 0.002 nan 8.380 nan 0.000 0.426 37 V N 1.074 121.047 119.914 0.099 0.000 2.392 37 V HA -0.215 3.905 4.120 -0.000 0.000 0.249 37 V C 2.094 178.273 176.094 0.140 0.000 1.059 37 V CA 1.369 63.723 62.300 0.090 0.000 1.051 37 V CB -0.585 31.282 31.823 0.073 0.000 0.658 37 V HN 0.527 nan 8.190 nan 0.000 0.455 38 W N 1.362 122.693 121.300 0.051 0.000 2.378 38 W HA -0.175 4.485 4.660 -0.000 0.000 0.313 38 W C 2.706 179.302 176.519 0.129 0.000 1.197 38 W CA 1.889 59.288 57.345 0.092 0.000 1.304 38 W CB -0.333 29.163 29.460 0.061 0.000 1.148 38 W HN 0.152 nan 8.180 nan 0.000 0.494 39 R N 0.700 121.241 120.500 0.068 0.000 2.133 39 R HA -0.254 4.086 4.340 -0.000 0.000 0.245 39 R C 2.448 178.668 176.300 -0.133 0.000 1.137 39 R CA 2.547 58.632 56.100 -0.025 0.000 0.947 39 R CB -0.558 29.779 30.300 0.062 0.000 0.865 39 R HN 0.190 nan 8.270 nan 0.000 0.437 40 R N -0.604 119.851 120.500 -0.075 0.000 2.070 40 R HA -0.175 4.165 4.340 -0.000 0.000 0.233 40 R C 2.344 178.549 176.300 -0.160 0.000 1.137 40 R CA 1.700 57.748 56.100 -0.087 0.000 0.945 40 R CB -0.773 29.509 30.300 -0.029 0.000 0.845 40 R HN 0.282 nan 8.270 nan 0.000 0.430 41 F N 2.281 122.045 119.950 -0.310 0.000 2.065 41 F HA -0.270 4.257 4.527 -0.000 0.000 0.298 41 F C 2.278 177.767 175.800 -0.518 0.000 1.112 41 F CA 1.857 59.622 58.000 -0.393 0.000 1.212 41 F CB -0.442 38.281 39.000 -0.461 0.000 0.975 41 F HN -0.107 nan 8.300 nan 0.000 0.476 42 S N 0.477 115.740 115.700 -0.729 0.000 2.365 42 S HA -0.309 4.161 4.470 -0.000 0.000 0.221 42 S C 2.258 176.543 174.600 -0.526 0.000 1.037 42 S CA 2.164 59.922 58.200 -0.738 0.000 1.060 42 S CB -1.267 61.578 63.200 -0.592 0.000 0.974 42 S HN 0.669 nan 8.310 nan 0.000 0.427 43 S N 1.339 116.842 115.700 -0.327 0.000 2.407 43 S HA -0.225 4.245 4.470 -0.000 0.000 0.235 43 S C 1.739 176.197 174.600 -0.238 0.000 1.036 43 S CA 1.240 59.319 58.200 -0.201 0.000 1.013 43 S CB -0.430 62.689 63.200 -0.135 0.000 0.820 43 S HN 0.389 nan 8.310 nan 0.000 0.476 44 Q N 0.379 119.962 119.800 -0.362 0.000 2.324 44 Q HA 0.240 4.580 4.340 -0.000 0.000 0.207 44 Q C 2.562 178.278 176.000 -0.473 0.000 0.928 44 Q CA 0.854 56.450 55.803 -0.346 0.000 0.890 44 Q CB -0.685 27.881 28.738 -0.287 0.000 1.001 44 Q HN 0.527 nan 8.270 nan 0.000 0.517 45 V N 1.178 120.605 119.914 -0.812 0.000 2.311 45 V HA -0.278 3.842 4.120 -0.000 0.000 0.256 45 V C 1.739 177.419 176.094 -0.691 0.000 1.077 45 V CA 1.916 63.649 62.300 -0.945 0.000 1.067 45 V CB -0.820 30.126 31.823 -1.462 0.000 0.659 45 V HN 0.193 nan 8.190 nan 0.000 0.451 46 F N -0.023 119.779 119.950 -0.246 0.000 2.804 46 F HA 0.131 4.658 4.527 -0.000 0.000 0.303 46 F C 1.877 177.590 175.800 -0.145 0.000 1.154 46 F CA 0.434 58.338 58.000 -0.161 0.000 1.401 46 F CB -0.607 38.318 39.000 -0.126 0.000 1.106 46 F HN 0.167 nan 8.300 nan 0.000 0.568 47 K N -1.023 119.328 120.400 -0.083 0.000 2.325 47 K HA 0.127 4.447 4.320 -0.000 0.000 0.203 47 K C 1.888 178.385 176.600 -0.172 0.000 1.128 47 K CA 0.455 56.684 56.287 -0.097 0.000 0.931 47 K CB 0.039 32.473 32.500 -0.110 0.000 1.125 47 K HN -0.010 nan 8.250 nan 0.000 0.487 48 V N 1.681 121.449 119.914 -0.243 0.000 2.256 48 V HA -0.142 3.978 4.120 -0.000 0.000 0.240 48 V C 2.278 178.141 176.094 -0.385 0.000 1.036 48 V CA 2.044 64.129 62.300 -0.359 0.000 1.008 48 V CB -0.633 30.997 31.823 -0.322 0.000 0.648 48 V HN 0.329 nan 8.190 nan 0.000 0.453 49 A N 0.794 123.475 122.820 -0.232 0.000 1.909 49 A HA -0.252 4.068 4.320 -0.000 0.000 0.221 49 A C 0.520 178.099 177.584 -0.009 0.000 1.223 49 A CA 2.796 54.784 52.037 -0.081 0.000 0.658 49 A CB -2.246 16.711 19.000 -0.072 0.000 0.831 49 A HN 0.532 nan 8.150 nan 0.000 0.462 50 P HA -0.201 nan 4.420 nan 0.000 0.212 50 P C -1.242 176.087 177.300 0.047 0.000 1.174 50 P CA 2.775 65.896 63.100 0.035 0.000 0.934 50 P CB -0.964 30.749 31.700 0.022 0.000 0.791 51 P HA -0.169 nan 4.420 nan 0.000 0.219 51 P C 1.532 178.960 177.300 0.214 0.000 1.146 51 P CA 1.563 64.692 63.100 0.048 0.000 0.808 51 P CB -0.528 31.152 31.700 -0.033 0.000 0.779 52 F N -0.641 119.334 119.950 0.043 0.000 2.163 52 F HA -0.128 4.399 4.527 -0.000 0.000 0.297 52 F C 2.459 178.317 175.800 0.098 0.000 1.094 52 F CA -0.021 58.012 58.000 0.055 0.000 1.290 52 F CB -0.493 38.523 39.000 0.027 0.000 1.017 52 F HN -0.135 nan 8.300 nan 0.000 0.483 53 L N 0.824 122.224 121.223 0.294 0.000 2.017 53 L HA -0.096 4.244 4.340 -0.000 0.000 0.208 53 L C 2.429 179.454 176.870 0.259 0.000 1.073 53 L CA 2.193 57.177 54.840 0.240 0.000 0.745 53 L CB -1.377 40.784 42.059 0.170 0.000 0.894 53 L HN 0.047 nan 8.230 nan 0.000 0.432 54 G N -1.138 107.781 108.800 0.198 0.000 2.440 54 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.218 54 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.218 54 G C 1.608 176.617 174.900 0.182 0.000 1.154 54 G CA 0.905 46.102 45.100 0.162 0.000 0.767 54 G HN 0.668 nan 8.290 nan 0.000 0.552 55 A N 0.090 123.038 122.820 0.213 0.000 1.902 55 A HA -0.073 4.247 4.320 -0.000 0.000 0.217 55 A C 2.195 179.915 177.584 0.227 0.000 1.181 55 A CA 1.799 53.955 52.037 0.198 0.000 0.623 55 A CB -0.761 18.358 19.000 0.197 0.000 0.818 55 A HN 0.482 nan 8.150 nan 0.000 0.443 56 Y N 0.826 121.212 120.300 0.143 0.000 2.081 56 Y HA -0.251 4.299 4.550 -0.000 0.000 0.280 56 Y C 1.998 178.039 175.900 0.235 0.000 1.163 56 Y CA 2.031 60.234 58.100 0.172 0.000 1.135 56 Y CB -0.552 37.986 38.460 0.131 0.000 0.970 56 Y HN 0.239 nan 8.280 nan 0.000 0.498 57 L N -0.686 120.610 121.223 0.121 0.000 1.971 57 L HA -0.264 4.076 4.340 -0.000 0.000 0.215 57 L C 2.502 179.401 176.870 0.048 0.000 1.072 57 L CA 1.510 56.369 54.840 0.032 0.000 0.758 57 L CB -1.154 40.984 42.059 0.130 0.000 0.889 57 L HN 0.344 nan 8.230 nan 0.000 0.433 58 L N -0.706 120.587 121.223 0.117 0.000 2.043 58 L HA -0.291 4.049 4.340 -0.000 0.000 0.212 58 L C 2.506 179.480 176.870 0.173 0.000 1.075 58 L CA 1.876 56.820 54.840 0.174 0.000 0.752 58 L CB -0.868 41.282 42.059 0.152 0.000 0.891 58 L HN 0.262 nan 8.230 nan 0.000 0.432 59 Y N -0.174 120.116 120.300 -0.017 0.000 2.089 59 Y HA -0.245 4.305 4.550 -0.000 0.000 0.282 59 Y C 2.692 178.512 175.900 -0.135 0.000 1.139 59 Y CA 2.037 60.090 58.100 -0.079 0.000 1.123 59 Y CB -0.893 37.498 38.460 -0.116 0.000 0.980 59 Y HN 0.228 nan 8.280 nan 0.000 0.493 60 S N 0.185 115.605 115.700 -0.466 0.000 2.365 60 S HA -0.283 4.187 4.470 -0.000 0.000 0.225 60 S C 1.575 175.998 174.600 -0.296 0.000 1.039 60 S CA 1.648 59.547 58.200 -0.502 0.000 1.033 60 S CB -1.026 61.917 63.200 -0.428 0.000 0.887 60 S HN 0.764 nan 8.310 nan 0.000 0.447 61 W N 2.121 123.278 121.300 -0.238 0.000 2.322 61 W HA -0.121 4.539 4.660 -0.000 0.000 0.326 61 W C 2.413 178.846 176.519 -0.143 0.000 1.224 61 W CA 1.652 58.911 57.345 -0.143 0.000 1.257 61 W CB -1.316 28.093 29.460 -0.084 0.000 1.174 61 W HN 0.259 nan 8.180 nan 0.000 0.460 62 G N -0.369 108.194 108.800 -0.394 0.000 2.545 62 G HA2 -0.357 3.603 3.960 -0.000 0.000 0.222 62 G HA3 -0.357 3.603 3.960 -0.000 0.000 0.222 62 G C 1.399 175.971 174.900 -0.546 0.000 1.126 62 G CA 1.962 46.675 45.100 -0.643 0.000 0.754 62 G HN 0.386 nan 8.290 nan 0.000 0.583 63 T N 0.744 114.990 114.554 -0.515 0.000 2.614 63 T HA -0.117 4.233 4.350 -0.000 0.000 0.263 63 T C 2.501 177.032 174.700 -0.282 0.000 1.055 63 T CA 1.618 63.467 62.100 -0.419 0.000 1.162 63 T CB -0.297 68.193 68.868 -0.631 0.000 0.863 63 T HN 0.421 nan 8.240 nan 0.000 0.414 64 Q N 0.465 120.067 119.800 -0.330 0.000 2.096 64 Q HA -0.195 4.145 4.340 -0.000 0.000 0.204 64 Q C 2.413 178.249 176.000 -0.274 0.000 0.982 64 Q CA 1.659 57.317 55.803 -0.241 0.000 0.850 64 Q CB -0.247 28.374 28.738 -0.194 0.000 0.901 64 Q HN 0.461 nan 8.270 nan 0.000 0.422 65 E N 0.767 120.670 120.200 -0.494 0.000 2.118 65 E HA -0.208 4.142 4.350 -0.000 0.000 0.195 65 E C 1.491 177.931 176.600 -0.268 0.000 0.992 65 E CA 1.031 57.133 56.400 -0.496 0.000 0.804 65 E CB -0.322 28.713 29.700 -1.109 0.000 0.741 65 E HN 0.346 nan 8.360 nan 0.000 0.458 66 F N 1.260 120.981 119.950 -0.382 0.000 2.186 66 F HA -0.048 4.479 4.527 0.000 0.000 0.299 66 F C 1.933 177.632 175.800 -0.169 0.000 1.090 66 F CA 1.486 59.338 58.000 -0.246 0.000 1.307 66 F CB -0.024 38.840 39.000 -0.228 0.000 1.019 66 F HN 0.018 nan 8.300 nan 0.000 0.489 67 E N 0.104 120.183 120.200 -0.200 0.000 2.152 67 E HA -0.184 4.166 4.350 -0.000 0.000 0.192 67 E C 2.347 178.819 176.600 -0.214 0.000 0.983 67 E CA 0.631 56.892 56.400 -0.232 0.000 0.818 67 E CB -0.483 29.148 29.700 -0.114 0.000 0.758 67 E HN 0.431 nan 8.360 nan 0.000 0.467 68 R N 0.758 121.152 120.500 -0.177 0.000 2.115 68 R HA -0.022 4.318 4.340 -0.000 0.000 0.230 68 R C 2.170 178.383 176.300 -0.144 0.000 1.111 68 R CA 0.571 56.592 56.100 -0.131 0.000 0.976 68 R CB -0.062 30.178 30.300 -0.101 0.000 0.870 68 R HN 0.134 nan 8.270 nan 0.000 0.445 69 L N 0.136 121.240 121.223 -0.199 0.000 2.552 69 L HA -0.014 4.326 4.340 -0.000 0.000 0.227 69 L C 1.802 178.540 176.870 -0.220 0.000 1.146 69 L CA 0.781 55.509 54.840 -0.186 0.000 0.858 69 L CB -0.006 41.944 42.059 -0.182 0.000 0.969 69 L HN 0.086 nan 8.230 nan 0.000 0.451 70 K N -0.596 119.643 120.400 -0.269 0.000 2.323 70 K HA 0.099 4.419 4.320 -0.000 0.000 0.197 70 K C 0.567 177.087 176.600 -0.133 0.000 1.043 70 K CA -0.121 56.025 56.287 -0.235 0.000 0.997 70 K CB 0.410 32.733 32.500 -0.294 0.000 0.807 70 K HN 0.116 nan 8.250 nan 0.000 0.497 71 R N 2.456 122.889 120.500 -0.112 0.000 2.679 71 R HA 0.068 4.408 4.340 -0.000 0.000 0.269 71 R C 0.161 176.439 176.300 -0.036 0.000 1.076 71 R CA 0.008 56.070 56.100 -0.062 0.000 1.160 71 R CB 0.266 30.532 30.300 -0.056 0.000 1.054 71 R HN 0.177 nan 8.270 nan 0.000 0.507 72 K N 0.388 120.790 120.400 0.003 0.000 2.143 72 K HA 0.214 4.534 4.320 -0.000 0.000 0.272 72 K C -0.257 176.353 176.600 0.018 0.000 1.001 72 K CA -0.648 55.663 56.287 0.040 0.000 0.915 72 K CB 0.828 33.416 32.500 0.147 0.000 1.047 72 K HN 0.286 nan 8.250 nan 0.000 0.458 73 N N 3.494 122.176 118.700 -0.029 0.000 2.439 73 N HA 0.159 4.899 4.740 -0.000 0.000 0.249 73 N C -1.757 173.699 175.510 -0.089 0.000 1.003 73 N CA -2.418 50.597 53.050 -0.059 0.000 0.942 73 N CB 1.153 39.587 38.487 -0.088 0.000 1.115 73 N HN 0.432 nan 8.380 nan 0.000 0.505 74 P HA -0.167 nan 4.420 nan 0.000 0.220 74 P C 0.419 177.684 177.300 -0.059 0.000 1.144 74 P CA 0.799 63.917 63.100 0.029 0.000 0.800 74 P CB 0.084 31.814 31.700 0.050 0.000 0.772 75 A N -0.196 122.566 122.820 -0.096 0.000 2.250 75 A HA -0.055 4.265 4.320 -0.000 0.000 0.208 75 A C 1.336 178.812 177.584 -0.181 0.000 1.254 75 A CA 0.798 52.774 52.037 -0.102 0.000 0.858 75 A CB -0.797 18.160 19.000 -0.073 0.000 0.820 75 A HN 0.098 nan 8.150 nan 0.000 0.484 76 D N -2.235 117.947 120.400 -0.364 0.000 2.479 76 D HA 0.111 4.751 4.640 -0.000 0.000 0.216 76 D C 0.084 176.051 176.300 -0.555 0.000 1.110 76 D CA 0.504 54.187 54.000 -0.528 0.000 0.841 76 D CB 0.174 40.499 40.800 -0.791 0.000 1.040 76 D HN 0.698 nan 8.370 nan 0.000 0.505 77 Y N 0.627 120.922 120.300 -0.009 0.000 2.641 77 Y HA 0.288 4.838 4.550 -0.000 0.000 0.248 77 Y C 1.648 177.544 175.900 -0.007 0.000 1.170 77 Y CA -0.235 57.860 58.100 -0.008 0.000 1.201 77 Y CB 0.791 39.245 38.460 -0.009 0.000 1.232 77 Y HN -0.190 nan 8.280 nan 0.000 0.537 78 E N 1.028 121.269 120.200 0.069 0.000 2.358 78 E HA -0.044 4.306 4.350 -0.000 0.000 0.195 78 E C -0.130 176.493 176.600 0.039 0.000 1.010 78 E CA 0.431 56.859 56.400 0.047 0.000 0.856 78 E CB -0.055 29.653 29.700 0.014 0.000 0.795 78 E HN 0.539 nan 8.360 nan 0.000 0.504 79 N N 2.049 120.772 118.700 0.039 0.000 2.955 79 N HA 0.085 4.825 4.740 -0.000 0.000 0.242 79 N C -1.013 174.524 175.510 0.044 0.000 1.123 79 N CA -0.172 52.896 53.050 0.031 0.000 0.949 79 N CB 0.604 39.099 38.487 0.014 0.000 1.214 79 N HN 0.018 nan 8.380 nan 0.000 0.504 80 D N 0.000 120.425 120.400 0.042 0.000 6.856 80 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 80 D CA 0.000 54.023 54.000 0.038 0.000 0.868 80 D CB 0.000 40.831 40.800 0.052 0.000 0.688 80 D HN 0.000 nan 8.370 nan 0.000 0.683