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 1du3_1_G DATA FIRST_RESID 21 DATA SEQUENCE SSPSEGLcPP GHHISEDGRD cIScKYGQDY STHWNDLLFc LRcTRcDSGE DATA SEQUENCE VELSPcTTTR NTVcQcEEGT FREEDSPEMc RKcRTGcPRG MVKVGDcTPW DATA SEQUENCE SDIEcVHK 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 21 S HA 0.000 nan 4.470 nan 0.000 0.327 21 S C 0.000 174.603 174.600 0.006 0.000 1.055 21 S CA 0.000 58.205 58.200 0.007 0.000 1.107 21 S CB 0.000 63.179 63.200 -0.035 0.000 0.593 22 S N 2.326 118.031 115.700 0.009 0.000 2.542 22 S HA 0.712 5.181 4.470 -0.002 0.000 0.293 22 S C -2.974 171.655 174.600 0.048 0.000 1.089 22 S CA -1.327 56.887 58.200 0.023 0.000 0.961 22 S CB 1.714 64.929 63.200 0.025 0.000 1.062 22 S HN 0.571 nan 8.310 nan 0.000 0.483 23 P HA 0.186 nan 4.420 nan 0.000 0.274 23 P C -0.833 176.530 177.300 0.105 0.000 1.291 23 P CA -0.206 62.951 63.100 0.094 0.000 0.815 23 P CB 0.124 31.867 31.700 0.072 0.000 0.897 24 S N 3.792 119.592 115.700 0.167 0.000 2.701 24 S HA 0.077 4.546 4.470 -0.002 0.000 0.317 24 S C 0.191 174.817 174.600 0.044 0.000 1.149 24 S CA -0.147 58.112 58.200 0.097 0.000 1.052 24 S CB -0.819 62.444 63.200 0.104 0.000 1.257 24 S HN 0.440 nan 8.310 nan 0.000 0.532 25 E N 1.238 121.455 120.200 0.028 0.000 2.346 25 E HA -0.162 4.187 4.350 -0.002 0.000 0.200 25 E C 0.881 177.505 176.600 0.040 0.000 1.331 25 E CA 0.215 56.620 56.400 0.009 0.000 0.668 25 E CB -1.770 27.908 29.700 -0.037 0.000 1.157 25 E HN 0.974 nan 8.360 nan 0.000 0.393 26 G N 0.446 109.278 108.800 0.054 0.000 2.230 26 G HA2 -0.338 3.621 3.960 -0.002 0.000 0.270 26 G HA3 -0.338 3.621 3.960 -0.002 0.000 0.270 26 G C 0.279 175.244 174.900 0.109 0.000 0.987 26 G CA 1.090 46.230 45.100 0.066 0.000 0.664 26 G HN 0.365 nan 8.290 nan 0.000 0.539 27 L N -0.289 121.035 121.223 0.168 0.000 2.385 27 L HA 0.452 4.791 4.340 -0.002 0.000 0.273 27 L C 0.281 177.409 176.870 0.429 0.000 0.990 27 L CA -1.041 53.979 54.840 0.299 0.000 0.821 27 L CB 1.969 44.251 42.059 0.371 0.000 1.279 27 L HN 0.120 nan 8.230 nan 0.000 0.412 28 c N 3.274 122.017 118.600 0.238 0.000 2.398 28 c HA 0.476 5.045 4.570 -0.002 0.000 0.364 28 c C -1.948 171.855 174.090 -0.478 0.000 1.219 28 c CA -1.109 55.214 56.329 -0.011 0.000 2.312 28 c CB 1.208 43.706 42.510 -0.019 0.000 2.428 28 c HN 0.472 nan 8.230 nan 0.000 0.564 29 P HA 0.278 nan 4.420 nan 0.000 0.274 29 P C -2.550 174.209 177.300 -0.903 0.000 1.237 29 P CA -1.098 60.919 63.100 -1.804 0.000 0.793 29 P CB -0.341 30.593 31.700 -1.276 0.000 0.977 30 P HA -0.047 nan 4.420 nan 0.000 0.270 30 P C 1.055 178.311 177.300 -0.073 0.000 1.216 30 P CA 1.416 64.343 63.100 -0.287 0.000 0.788 30 P CB -0.132 31.448 31.700 -0.199 0.000 0.883 31 G N -1.137 107.693 108.800 0.051 0.000 2.196 31 G HA2 -0.233 3.726 3.960 -0.002 0.000 0.268 31 G HA3 -0.233 3.726 3.960 -0.002 0.000 0.268 31 G C 0.166 175.139 174.900 0.123 0.000 0.975 31 G CA 0.212 45.391 45.100 0.130 0.000 0.648 31 G HN 0.739 nan 8.290 nan 0.000 0.538 32 H N -1.284 117.734 119.070 -0.087 0.000 2.941 32 H HA 0.632 5.187 4.556 -0.001 0.000 0.344 32 H C -0.130 175.182 175.328 -0.027 0.000 1.235 32 H CA -0.172 55.815 56.048 -0.101 0.000 1.149 32 H CB 2.152 31.812 29.762 -0.170 0.000 1.885 32 H HN 0.590 nan 8.280 nan 0.000 0.558 33 H N -0.838 118.272 119.070 0.066 0.000 2.985 33 H HA 0.459 5.014 4.556 -0.002 0.000 0.360 33 H C -1.528 173.798 175.328 -0.002 0.000 1.221 33 H CA -0.848 55.204 56.048 0.007 0.000 1.121 33 H CB 1.175 30.917 29.762 -0.033 0.000 1.854 33 H HN 0.526 nan 8.280 nan 0.000 0.551 34 I N 1.566 122.283 120.570 0.245 0.000 2.677 34 I HA 0.404 4.573 4.170 -0.002 0.000 0.305 34 I C 0.406 176.641 176.117 0.197 0.000 0.988 34 I CA -0.249 61.127 61.300 0.128 0.000 1.260 34 I CB 1.204 39.255 38.000 0.085 0.000 1.410 34 I HN 0.951 nan 8.210 nan 0.000 0.523 35 S N 3.509 119.244 115.700 0.058 0.000 0.000 35 S HA 0.334 4.803 4.470 -0.002 0.000 0.000 35 S C 0.799 175.392 174.600 -0.011 0.000 0.000 35 S CA -0.269 57.950 58.200 0.032 0.000 0.000 35 S CB 1.108 64.308 63.200 -0.001 0.000 0.000 35 S HN 0.732 nan 8.310 nan 0.000 0.000 36 E N 1.099 121.277 120.200 -0.037 0.000 1.998 36 E HA -0.146 4.203 4.350 -0.002 0.000 0.196 36 E C 1.644 178.237 176.600 -0.013 0.000 1.003 36 E CA 1.617 57.993 56.400 -0.039 0.000 0.829 36 E CB -0.355 29.325 29.700 -0.033 0.000 0.777 36 E HN 0.914 nan 8.360 nan 0.000 0.460 37 D N 0.064 120.460 120.400 -0.006 0.000 2.357 37 D HA -0.113 4.526 4.640 -0.002 0.000 0.216 37 D C 1.050 177.353 176.300 0.005 0.000 0.973 37 D CA 1.104 55.105 54.000 0.001 0.000 0.912 37 D CB -0.645 40.156 40.800 0.002 0.000 0.900 37 D HN 0.362 nan 8.370 nan 0.000 0.501 38 G N 0.418 109.221 108.800 0.005 0.000 2.305 38 G HA2 -0.389 3.570 3.960 -0.002 0.000 0.287 38 G HA3 -0.389 3.570 3.960 -0.002 0.000 0.287 38 G C 0.823 175.733 174.900 0.017 0.000 1.036 38 G CA 0.441 45.549 45.100 0.014 0.000 0.887 38 G HN 0.501 nan 8.290 nan 0.000 0.505 39 R N -0.620 119.886 120.500 0.011 0.000 2.437 39 R HA 0.259 4.598 4.340 -0.002 0.000 0.257 39 R C 0.029 176.335 176.300 0.011 0.000 0.927 39 R CA 0.145 56.252 56.100 0.012 0.000 1.078 39 R CB 0.541 30.847 30.300 0.009 0.000 1.161 39 R HN 0.402 nan 8.270 nan 0.000 0.529 40 D N -1.630 118.773 120.400 0.006 0.000 2.592 40 D HA 0.323 4.962 4.640 -0.002 0.000 0.263 40 D C -0.997 175.295 176.300 -0.013 0.000 1.132 40 D CA -0.495 53.503 54.000 -0.004 0.000 0.996 40 D CB 2.137 42.928 40.800 -0.015 0.000 1.442 40 D HN -0.111 nan 8.370 nan 0.000 0.486 41 c N 1.371 119.956 118.600 -0.025 0.000 2.534 41 c HA 0.474 5.043 4.570 -0.002 0.000 0.309 41 c C 0.013 174.063 174.090 -0.066 0.000 1.072 41 c CA -0.615 55.693 56.329 -0.035 0.000 1.441 41 c CB -0.896 41.609 42.510 -0.009 0.000 1.906 41 c HN 0.348 nan 8.230 nan 0.000 0.429 42 I N 2.482 122.865 120.570 -0.312 0.000 2.472 42 I HA 0.277 4.446 4.170 -0.002 0.000 0.290 42 I C 0.955 176.783 176.117 -0.482 0.000 1.016 42 I CA 0.793 61.843 61.300 -0.416 0.000 1.348 42 I CB 1.188 38.850 38.000 -0.563 0.000 1.417 42 I HN 0.619 nan 8.210 nan 0.000 0.521 43 S N 4.753 120.218 115.700 -0.390 0.000 2.614 43 S HA 0.297 4.766 4.470 -0.002 0.000 0.265 43 S C -0.277 174.178 174.600 -0.241 0.000 1.303 43 S CA -0.711 57.165 58.200 -0.541 0.000 1.000 43 S CB 0.453 63.336 63.200 -0.527 0.000 0.935 43 S HN 0.686 nan 8.310 nan 0.000 0.551 44 c N 3.327 121.832 118.600 -0.159 0.000 2.401 44 c HA 0.460 5.029 4.570 -0.002 0.000 0.365 44 c C 0.131 174.229 174.090 0.013 0.000 1.250 44 c CA -0.905 55.428 56.329 0.006 0.000 2.131 44 c CB 0.115 42.656 42.510 0.051 0.000 2.445 44 c HN 0.859 nan 8.230 nan 0.000 0.550 45 K N 2.237 122.665 120.400 0.045 0.000 2.379 45 K HA 0.151 4.470 4.320 -0.002 0.000 0.284 45 K C -0.276 176.374 176.600 0.084 0.000 1.044 45 K CA 0.075 56.399 56.287 0.062 0.000 0.974 45 K CB 0.230 32.763 32.500 0.056 0.000 0.962 45 K HN 0.656 nan 8.250 nan 0.000 0.474 46 Y N 1.639 121.941 120.300 0.004 0.000 2.607 46 Y HA 0.056 4.605 4.550 -0.002 0.000 0.348 46 Y C 1.594 177.508 175.900 0.023 0.000 1.261 46 Y CA 1.693 59.800 58.100 0.012 0.000 1.480 46 Y CB 0.491 38.949 38.460 -0.003 0.000 1.358 46 Y HN 0.912 nan 8.280 nan 0.000 0.630 47 G N 3.133 111.551 108.800 -0.637 0.000 2.216 47 G HA2 -0.325 3.634 3.960 -0.002 0.000 0.269 47 G HA3 -0.325 3.634 3.960 -0.002 0.000 0.269 47 G C 0.752 175.587 174.900 -0.109 0.000 0.981 47 G CA 1.051 45.960 45.100 -0.318 0.000 0.658 47 G HN 0.672 nan 8.290 nan 0.000 0.539 48 Q N -0.591 119.170 119.800 -0.064 0.000 2.642 48 Q HA 0.231 4.570 4.340 -0.002 0.000 0.202 48 Q C 0.921 176.925 176.000 0.007 0.000 0.845 48 Q CA 1.286 57.083 55.803 -0.011 0.000 0.873 48 Q CB 0.457 29.203 28.738 0.014 0.000 1.190 48 Q HN 0.683 nan 8.270 nan 0.000 0.642 49 D N -1.566 118.849 120.400 0.026 0.000 2.989 49 D HA 0.456 5.095 4.640 -0.002 0.000 0.284 49 D C -0.510 175.872 176.300 0.136 0.000 1.212 49 D CA -0.690 53.319 54.000 0.014 0.000 1.055 49 D CB 0.503 41.281 40.800 -0.037 0.000 1.351 49 D HN 0.177 nan 8.370 nan 0.000 0.611 50 Y N -3.374 116.917 120.300 -0.015 0.000 3.069 50 Y HA 0.521 5.070 4.550 -0.002 0.000 0.401 50 Y C -2.102 173.797 175.900 -0.002 0.000 1.245 50 Y CA -0.858 57.229 58.100 -0.021 0.000 1.142 50 Y CB 0.593 39.021 38.460 -0.054 0.000 1.904 50 Y HN 0.861 nan 8.280 nan 0.000 0.431 51 S N -0.443 115.467 115.700 0.350 0.000 2.590 51 S HA 0.371 4.840 4.470 -0.002 0.000 0.286 51 S C -0.765 173.948 174.600 0.188 0.000 1.147 51 S CA -0.068 58.251 58.200 0.198 0.000 0.963 51 S CB 1.107 64.358 63.200 0.086 0.000 1.124 51 S HN 1.524 nan 8.310 nan 0.000 0.458 52 T N 1.860 116.468 114.554 0.090 0.000 3.243 52 T HA 0.379 4.728 4.350 -0.002 0.000 0.264 52 T C -0.391 174.045 174.700 -0.441 0.000 1.000 52 T CA 0.094 62.079 62.100 -0.192 0.000 0.901 52 T CB -0.477 68.216 68.868 -0.292 0.000 1.083 52 T HN 0.765 nan 8.240 nan 0.000 0.559 53 H N -1.204 117.902 119.070 0.060 0.000 3.003 53 H HA 0.222 4.777 4.556 -0.001 0.000 0.327 53 H C -1.204 174.143 175.328 0.031 0.000 1.353 53 H CA -1.298 54.801 56.048 0.085 0.000 1.142 53 H CB 0.186 30.027 29.762 0.133 0.000 1.864 53 H HN 0.237 nan 8.280 nan 0.000 0.529 54 W N 2.273 123.686 121.300 0.189 0.000 2.170 54 W HA 0.200 4.860 4.660 -0.000 0.000 0.342 54 W C 0.847 177.433 176.519 0.111 0.000 1.294 54 W CA 0.879 58.287 57.345 0.106 0.000 1.246 54 W CB 0.277 29.774 29.460 0.062 0.000 1.156 54 W HN 0.734 nan 8.180 nan 0.000 0.572 55 N N -0.276 118.570 118.700 0.243 0.000 3.449 55 N HA 0.387 5.126 4.740 -0.002 0.000 0.312 55 N C -1.257 174.342 175.510 0.148 0.000 1.557 55 N CA -0.639 52.519 53.050 0.181 0.000 0.864 55 N CB 1.352 39.923 38.487 0.140 0.000 1.799 55 N HN 0.202 nan 8.380 nan 0.000 0.554 56 D N -0.966 119.501 120.400 0.112 0.000 2.822 56 D HA 0.210 4.849 4.640 -0.002 0.000 0.327 56 D C -0.839 175.499 176.300 0.064 0.000 1.577 56 D CA -0.241 53.813 54.000 0.090 0.000 0.785 56 D CB -0.796 40.051 40.800 0.078 0.000 1.199 56 D HN 0.477 nan 8.370 nan 0.000 0.443 57 L N 0.353 121.615 121.223 0.065 0.000 2.456 57 L HA 0.163 4.502 4.340 -0.002 0.000 0.272 57 L C 1.480 178.320 176.870 -0.050 0.000 1.189 57 L CA -0.449 54.407 54.840 0.025 0.000 0.846 57 L CB 0.995 43.069 42.059 0.025 0.000 1.111 57 L HN 0.001 nan 8.230 nan 0.000 0.475 58 L N 2.425 123.556 121.223 -0.153 0.000 2.509 58 L HA 0.221 4.560 4.340 -0.002 0.000 0.222 58 L C -0.486 175.745 176.870 -1.065 0.000 1.123 58 L CA 0.817 55.380 54.840 -0.462 0.000 0.856 58 L CB 0.134 41.917 42.059 -0.460 0.000 0.985 58 L HN 0.311 nan 8.230 nan 0.000 0.456 59 F N -2.218 117.488 119.950 -0.406 0.000 2.561 59 F HA 0.336 4.862 4.527 -0.002 0.000 0.313 59 F C 0.446 176.064 175.800 -0.304 0.000 1.126 59 F CA -1.196 56.529 58.000 -0.458 0.000 0.918 59 F CB 0.411 39.262 39.000 -0.249 0.000 1.199 59 F HN -0.332 nan 8.300 nan 0.000 0.444 60 c N 2.404 120.947 118.600 -0.095 0.000 2.767 60 c HA 0.317 4.886 4.570 -0.002 0.000 0.353 60 c C 0.490 174.478 174.090 -0.170 0.000 1.376 60 c CA -0.862 55.423 56.329 -0.074 0.000 2.284 60 c CB -0.133 42.371 42.510 -0.010 0.000 2.535 60 c HN 0.555 nan 8.230 nan 0.000 0.745 61 L N 2.526 123.505 121.223 -0.406 0.000 2.265 61 L HA 0.362 4.701 4.340 -0.002 0.000 0.288 61 L C 0.771 177.338 176.870 -0.504 0.000 1.058 61 L CA -0.345 54.192 54.840 -0.506 0.000 0.809 61 L CB -0.014 41.593 42.059 -0.752 0.000 1.179 61 L HN 0.607 nan 8.230 nan 0.000 0.429 62 R N 0.993 121.354 120.500 -0.233 0.000 2.873 62 R HA 0.080 4.419 4.340 -0.002 0.000 0.267 62 R C -0.430 175.856 176.300 -0.023 0.000 1.009 62 R CA -0.169 55.866 56.100 -0.108 0.000 1.152 62 R CB 0.333 30.590 30.300 -0.072 0.000 1.047 62 R HN 0.631 nan 8.270 nan 0.000 0.470 63 c N 0.587 119.218 118.600 0.052 0.000 2.398 63 c HA 0.223 4.793 4.570 -0.002 0.000 0.364 63 c C 0.756 174.885 174.090 0.065 0.000 1.219 63 c CA -0.324 56.080 56.329 0.124 0.000 2.312 63 c CB 1.211 43.760 42.510 0.065 0.000 2.428 63 c HN 0.554 nan 8.230 nan 0.000 0.564 64 T N 3.996 118.593 114.554 0.071 0.000 2.761 64 T HA 0.186 4.535 4.350 -0.002 0.000 0.296 64 T C 0.286 174.994 174.700 0.013 0.000 0.934 64 T CA -0.077 62.044 62.100 0.036 0.000 1.091 64 T CB 0.007 68.898 68.868 0.040 0.000 0.896 64 T HN 0.398 nan 8.240 nan 0.000 0.515 65 R N 2.560 123.061 120.500 0.003 0.000 2.202 65 R HA 0.289 4.628 4.340 -0.002 0.000 0.334 65 R C 0.080 176.375 176.300 -0.008 0.000 1.036 65 R CA -0.558 55.539 56.100 -0.005 0.000 0.878 65 R CB -0.060 30.235 30.300 -0.008 0.000 1.067 65 R HN 0.699 nan 8.270 nan 0.000 0.457 66 c N 2.313 120.906 118.600 -0.010 0.000 2.745 66 c HA 0.078 4.647 4.570 -0.002 0.000 0.387 66 c C 1.149 175.229 174.090 -0.017 0.000 1.312 66 c CA -0.485 55.835 56.329 -0.014 0.000 2.204 66 c CB -0.184 42.316 42.510 -0.017 0.000 2.686 66 c HN 0.807 nan 8.230 nan 0.000 0.705 67 D N -0.938 119.449 120.400 -0.022 0.000 2.654 67 D HA 0.374 5.014 4.640 -0.002 0.000 0.255 67 D C 0.959 177.243 176.300 -0.027 0.000 1.101 67 D CA -0.104 53.882 54.000 -0.023 0.000 1.116 67 D CB 0.372 41.156 40.800 -0.025 0.000 1.348 67 D HN 0.448 nan 8.370 nan 0.000 0.609 68 S N -0.706 114.978 115.700 -0.026 0.000 2.408 68 S HA -0.194 4.275 4.470 -0.002 0.000 0.241 68 S C 1.836 176.417 174.600 -0.032 0.000 1.080 68 S CA 1.253 59.437 58.200 -0.027 0.000 1.109 68 S CB -1.244 61.940 63.200 -0.027 0.000 0.966 68 S HN 0.798 nan 8.310 nan 0.000 0.449 69 G N 1.082 109.858 108.800 -0.040 0.000 3.609 69 G HA2 0.452 4.411 3.960 -0.002 0.000 0.280 69 G HA3 0.452 4.411 3.960 -0.002 0.000 0.280 69 G C -0.181 174.685 174.900 -0.056 0.000 1.155 69 G CA -0.444 44.626 45.100 -0.049 0.000 0.876 69 G HN 0.478 nan 8.290 nan 0.000 0.535 70 E N -0.311 119.860 120.200 -0.048 0.000 2.312 70 E HA 0.506 4.855 4.350 -0.002 0.000 0.267 70 E C -0.965 175.610 176.600 -0.042 0.000 0.894 70 E CA -0.903 55.466 56.400 -0.052 0.000 0.773 70 E CB 3.079 32.752 29.700 -0.045 0.000 1.241 70 E HN 0.072 nan 8.360 nan 0.000 0.432 71 V N -0.648 119.239 119.914 -0.045 0.000 2.495 71 V HA 0.427 4.546 4.120 -0.002 0.000 0.298 71 V C -0.215 175.865 176.094 -0.024 0.000 1.031 71 V CA -0.878 61.403 62.300 -0.032 0.000 0.871 71 V CB 1.620 33.423 31.823 -0.033 0.000 0.988 71 V HN 0.765 nan 8.190 nan 0.000 0.432 72 E N 3.036 123.228 120.200 -0.014 0.000 1.944 72 E HA 0.195 4.544 4.350 -0.002 0.000 0.272 72 E C 0.321 176.921 176.600 0.001 0.000 1.195 72 E CA -0.599 55.796 56.400 -0.007 0.000 0.926 72 E CB 0.910 30.606 29.700 -0.007 0.000 1.051 72 E HN 0.730 nan 8.360 nan 0.000 0.404 73 L N 3.121 124.349 121.223 0.008 0.000 2.191 73 L HA -0.074 4.265 4.340 -0.002 0.000 0.212 73 L C 0.688 177.571 176.870 0.020 0.000 1.103 73 L CA 1.105 55.959 54.840 0.022 0.000 0.769 73 L CB -0.571 41.516 42.059 0.047 0.000 0.908 73 L HN 0.533 nan 8.230 nan 0.000 0.438 74 S N -2.395 113.312 115.700 0.010 0.000 2.548 74 S HA 0.563 5.032 4.470 -0.002 0.000 0.278 74 S C -3.032 171.560 174.600 -0.013 0.000 1.150 74 S CA -1.209 56.994 58.200 0.004 0.000 0.907 74 S CB 2.110 65.312 63.200 0.003 0.000 1.108 74 S HN -0.171 nan 8.310 nan 0.000 0.459 75 P HA 0.248 nan 4.420 nan 0.000 0.273 75 P C -0.151 177.094 177.300 -0.091 0.000 1.250 75 P CA -0.442 62.638 63.100 -0.032 0.000 0.793 75 P CB 0.469 32.178 31.700 0.016 0.000 1.011 76 c N 1.309 119.811 118.600 -0.162 0.000 2.527 76 c HA 0.528 5.097 4.570 -0.002 0.000 0.396 76 c C 0.876 174.710 174.090 -0.427 0.000 1.289 76 c CA 0.436 56.619 56.329 -0.244 0.000 2.047 76 c CB -0.736 41.660 42.510 -0.190 0.000 2.568 76 c HN 0.775 nan 8.230 nan 0.000 0.573 77 T N 0.759 115.116 114.554 -0.329 0.000 2.916 77 T HA 0.383 4.732 4.350 -0.002 0.000 0.292 77 T C 0.994 175.609 174.700 -0.142 0.000 1.064 77 T CA 0.256 62.212 62.100 -0.240 0.000 1.011 77 T CB 1.333 70.219 68.868 0.030 0.000 1.152 77 T HN 0.779 nan 8.240 nan 0.000 0.510 78 T N -1.353 113.227 114.554 0.044 0.000 3.139 78 T HA -0.014 4.335 4.350 -0.002 0.000 0.267 78 T C 1.374 176.131 174.700 0.094 0.000 1.164 78 T CA 1.434 63.586 62.100 0.088 0.000 1.075 78 T CB -1.037 67.895 68.868 0.107 0.000 0.904 78 T HN 0.946 nan 8.240 nan 0.000 0.540 79 T N -2.729 111.827 114.554 0.003 0.000 3.016 79 T HA 0.340 4.689 4.350 -0.002 0.000 0.271 79 T C 0.440 175.017 174.700 -0.206 0.000 0.968 79 T CA -0.741 61.343 62.100 -0.028 0.000 0.891 79 T CB 0.408 69.260 68.868 -0.026 0.000 1.149 79 T HN 0.380 nan 8.240 nan 0.000 0.524 80 R N 1.185 121.462 120.500 -0.371 0.000 2.673 80 R HA 0.509 4.848 4.340 -0.002 0.000 0.281 80 R C -1.692 174.114 176.300 -0.823 0.000 0.991 80 R CA -0.470 55.300 56.100 -0.550 0.000 0.896 80 R CB 1.856 31.997 30.300 -0.266 0.000 1.201 80 R HN 0.125 nan 8.270 nan 0.000 0.457 81 N N 0.598 118.715 118.700 -0.972 0.000 2.467 81 N HA 0.098 4.837 4.740 -0.002 0.000 0.262 81 N C -0.707 174.650 175.510 -0.255 0.000 1.234 81 N CA 0.290 52.954 53.050 -0.644 0.000 0.952 81 N CB 0.973 39.300 38.487 -0.266 0.000 1.158 81 N HN 0.470 nan 8.380 nan 0.000 0.463 82 T N 0.611 115.089 114.554 -0.127 0.000 2.908 82 T HA 0.110 4.459 4.350 -0.002 0.000 0.325 82 T C -0.218 174.456 174.700 -0.043 0.000 1.092 82 T CA -0.054 62.004 62.100 -0.072 0.000 1.125 82 T CB 0.230 69.079 68.868 -0.031 0.000 1.016 82 T HN 0.220 nan 8.240 nan 0.000 0.550 83 V N 2.099 121.999 119.914 -0.023 0.000 2.340 83 V HA 0.233 4.352 4.120 -0.002 0.000 0.277 83 V C -0.194 175.907 176.094 0.012 0.000 1.017 83 V CA -0.901 61.404 62.300 0.008 0.000 0.820 83 V CB 0.691 32.527 31.823 0.021 0.000 1.028 83 V HN 1.091 nan 8.190 nan 0.000 0.436 84 c N 4.862 123.468 118.600 0.010 0.000 2.223 84 c HA 0.529 5.098 4.570 -0.002 0.000 0.324 84 c C 0.419 174.494 174.090 -0.024 0.000 1.196 84 c CA -0.692 55.632 56.329 -0.009 0.000 1.628 84 c CB -0.106 42.396 42.510 -0.013 0.000 2.229 84 c HN 0.837 nan 8.230 nan 0.000 0.486 85 Q N 0.887 120.656 119.800 -0.052 0.000 2.205 85 Q HA 0.413 4.752 4.340 -0.002 0.000 0.249 85 Q C -0.514 175.390 176.000 -0.160 0.000 0.948 85 Q CA -0.426 55.294 55.803 -0.138 0.000 0.895 85 Q CB 1.214 29.854 28.738 -0.165 0.000 1.249 85 Q HN 0.811 nan 8.270 nan 0.000 0.458 86 c N 2.765 121.226 118.600 -0.232 0.000 2.637 86 c HA 0.095 4.664 4.570 -0.002 0.000 0.418 86 c C 0.583 174.584 174.090 -0.148 0.000 1.319 86 c CA -0.221 56.004 56.329 -0.174 0.000 1.949 86 c CB -0.441 41.958 42.510 -0.185 0.000 2.639 86 c HN 0.796 nan 8.230 nan 0.000 0.594 87 E N 1.086 121.228 120.200 -0.098 0.000 2.461 87 E HA -0.030 4.319 4.350 -0.002 0.000 0.263 87 E C 0.391 176.952 176.600 -0.065 0.000 1.143 87 E CA 0.315 56.672 56.400 -0.072 0.000 0.994 87 E CB 0.397 30.067 29.700 -0.051 0.000 0.973 87 E HN 0.765 nan 8.360 nan 0.000 0.457 88 E N 0.193 120.365 120.200 -0.047 0.000 2.414 88 E HA 0.016 4.365 4.350 -0.002 0.000 0.263 88 E C 0.604 177.194 176.600 -0.015 0.000 1.000 88 E CA 0.671 57.052 56.400 -0.032 0.000 0.914 88 E CB 0.208 29.896 29.700 -0.020 0.000 0.948 88 E HN 0.647 nan 8.360 nan 0.000 0.444 89 G N 3.018 111.819 108.800 0.001 0.000 2.217 89 G HA2 -0.288 3.671 3.960 -0.002 0.000 0.246 89 G HA3 -0.288 3.671 3.960 -0.002 0.000 0.246 89 G C 0.292 175.229 174.900 0.062 0.000 0.990 89 G CA 0.494 45.609 45.100 0.026 0.000 0.627 89 G HN 1.049 nan 8.290 nan 0.000 0.522 90 T N -1.284 113.299 114.554 0.047 0.000 2.926 90 T HA 0.893 5.242 4.350 -0.002 0.000 0.289 90 T C -0.484 174.293 174.700 0.127 0.000 1.054 90 T CA -0.211 61.924 62.100 0.058 0.000 1.015 90 T CB 2.736 71.573 68.868 -0.051 0.000 1.167 90 T HN 1.698 nan 8.240 nan 0.000 0.526 91 F N -1.652 118.244 119.950 -0.090 0.000 2.693 91 F HA 0.827 5.353 4.527 -0.002 0.000 0.309 91 F C -1.285 174.469 175.800 -0.077 0.000 1.129 91 F CA -1.430 56.505 58.000 -0.108 0.000 0.948 91 F CB 1.638 40.600 39.000 -0.064 0.000 1.315 91 F HN 0.721 nan 8.300 nan 0.000 0.447 92 R N 2.156 122.691 120.500 0.058 0.000 2.473 92 R HA 0.283 4.622 4.340 -0.002 0.000 0.303 92 R C -0.542 175.876 176.300 0.197 0.000 1.002 92 R CA -0.631 55.472 56.100 0.006 0.000 0.884 92 R CB 1.677 31.957 30.300 -0.034 0.000 1.173 92 R HN 0.865 nan 8.270 nan 0.000 0.464 93 E N 2.657 122.986 120.200 0.215 0.000 2.602 93 E HA 0.016 4.365 4.350 -0.002 0.000 0.255 93 E C 0.249 176.934 176.600 0.143 0.000 1.268 93 E CA -0.108 56.431 56.400 0.232 0.000 1.007 93 E CB 0.826 30.681 29.700 0.258 0.000 1.208 93 E HN 0.735 nan 8.360 nan 0.000 0.584 94 E N 0.198 120.472 120.200 0.122 0.000 2.208 94 E HA -0.164 4.185 4.350 -0.002 0.000 0.193 94 E C 0.482 177.121 176.600 0.065 0.000 0.988 94 E CA 0.932 57.385 56.400 0.088 0.000 0.828 94 E CB 0.051 29.795 29.700 0.074 0.000 0.763 94 E HN 0.354 nan 8.360 nan 0.000 0.478 95 D N 1.231 121.670 120.400 0.065 0.000 2.328 95 D HA 0.036 4.675 4.640 -0.002 0.000 0.221 95 D C 0.008 176.326 176.300 0.030 0.000 1.072 95 D CA 0.451 54.479 54.000 0.045 0.000 0.850 95 D CB 0.726 41.554 40.800 0.048 0.000 0.922 95 D HN 0.180 nan 8.370 nan 0.000 0.516 96 S N -0.218 115.499 115.700 0.028 0.000 2.606 96 S HA 0.231 4.700 4.470 -0.002 0.000 0.156 96 S C -2.465 172.121 174.600 -0.024 0.000 1.308 96 S CA -0.795 57.397 58.200 -0.015 0.000 1.228 96 S CB 1.459 64.627 63.200 -0.052 0.000 1.568 96 S HN -0.147 nan 8.310 nan 0.000 0.397 97 P HA 0.326 nan 4.420 nan 0.000 0.262 97 P C 0.479 177.769 177.300 -0.017 0.000 1.304 97 P CA 0.155 63.255 63.100 0.001 0.000 0.859 97 P CB 0.457 32.173 31.700 0.026 0.000 1.310 98 E N -0.745 119.436 120.200 -0.033 0.000 2.340 98 E HA 0.199 4.548 4.350 -0.002 0.000 0.198 98 E C 0.400 176.967 176.600 -0.054 0.000 0.961 98 E CA 0.480 56.859 56.400 -0.036 0.000 0.905 98 E CB 0.376 30.058 29.700 -0.030 0.000 0.884 98 E HN 0.227 nan 8.360 nan 0.000 0.491 99 M N 0.261 119.813 119.600 -0.080 0.000 2.277 99 M HA 0.241 4.720 4.480 -0.002 0.000 0.282 99 M C -1.543 174.662 176.300 -0.159 0.000 1.074 99 M CA -0.326 54.913 55.300 -0.101 0.000 0.954 99 M CB 1.272 33.818 32.600 -0.090 0.000 1.672 99 M HN -0.184 nan 8.290 nan 0.000 0.471 100 c N 3.961 122.464 118.600 -0.162 0.000 2.642 100 c HA 0.429 4.998 4.570 -0.002 0.000 0.420 100 c C 0.379 174.300 174.090 -0.282 0.000 1.349 100 c CA -0.251 55.944 56.329 -0.225 0.000 1.821 100 c CB -0.897 41.519 42.510 -0.157 0.000 2.637 100 c HN 0.796 nan 8.230 nan 0.000 0.605 101 R N 1.815 122.015 120.500 -0.498 0.000 2.637 101 R HA 0.418 4.757 4.340 -0.002 0.000 0.291 101 R C -0.432 175.678 176.300 -0.316 0.000 0.963 101 R CA -0.684 55.132 56.100 -0.474 0.000 0.901 101 R CB 1.245 31.122 30.300 -0.705 0.000 1.160 101 R HN 0.681 nan 8.270 nan 0.000 0.457 102 K N 1.248 121.593 120.400 -0.091 0.000 2.382 102 K HA 0.168 4.487 4.320 -0.002 0.000 0.275 102 K C -0.198 176.548 176.600 0.243 0.000 1.009 102 K CA -0.529 55.790 56.287 0.053 0.000 0.970 102 K CB 0.342 32.860 32.500 0.030 0.000 0.934 102 K HN 0.386 nan 8.250 nan 0.000 0.479 103 c N 1.730 120.500 118.600 0.284 0.000 2.641 103 c HA 0.226 4.795 4.570 -0.002 0.000 0.318 103 c C 0.826 174.991 174.090 0.126 0.000 1.490 103 c CA -0.719 55.761 56.329 0.253 0.000 2.260 103 c CB -0.108 42.462 42.510 0.101 0.000 2.103 103 c HN 0.775 nan 8.230 nan 0.000 0.641 104 R N 0.048 120.578 120.500 0.051 0.000 2.536 104 R HA 0.387 4.726 4.340 -0.002 0.000 0.279 104 R C 1.131 177.437 176.300 0.011 0.000 1.001 104 R CA 0.099 56.217 56.100 0.030 0.000 1.027 104 R CB 0.678 30.984 30.300 0.010 0.000 1.096 104 R HN 0.897 nan 8.270 nan 0.000 0.502 105 T N -2.109 112.451 114.554 0.010 0.000 3.081 105 T HA 0.254 4.603 4.350 -0.002 0.000 0.255 105 T C 0.653 175.351 174.700 -0.004 0.000 1.113 105 T CA 0.418 62.520 62.100 0.004 0.000 1.082 105 T CB 0.217 69.088 68.868 0.006 0.000 0.939 105 T HN 0.648 nan 8.240 nan 0.000 0.506 106 G N -0.896 107.899 108.800 -0.007 0.000 2.601 106 G HA2 0.491 4.450 3.960 -0.002 0.000 0.291 106 G HA3 0.491 4.450 3.960 -0.002 0.000 0.291 106 G C -1.168 173.721 174.900 -0.019 0.000 1.456 106 G CA -0.674 44.418 45.100 -0.012 0.000 0.804 106 G HN 0.336 nan 8.290 nan 0.000 0.499 107 c N 0.272 118.857 118.600 -0.025 0.000 2.347 107 c HA 0.715 5.284 4.570 -0.002 0.000 0.366 107 c C -1.706 172.364 174.090 -0.033 0.000 1.241 107 c CA -0.761 55.546 56.329 -0.036 0.000 2.360 107 c CB 0.885 43.366 42.510 -0.047 0.000 2.290 107 c HN 0.609 nan 8.230 nan 0.000 0.587 108 P HA 0.147 nan 4.420 nan 0.000 0.266 108 P C -0.244 177.038 177.300 -0.029 0.000 1.195 108 P CA -0.035 63.044 63.100 -0.035 0.000 0.768 108 P CB 0.294 31.965 31.700 -0.049 0.000 0.838 109 R N 2.420 122.912 120.500 -0.014 0.000 2.543 109 R HA -0.038 4.301 4.340 -0.002 0.000 0.280 109 R C 1.243 177.540 176.300 -0.004 0.000 0.885 109 R CA 1.537 57.634 56.100 -0.006 0.000 1.130 109 R CB -0.904 29.397 30.300 0.002 0.000 0.871 109 R HN 0.871 nan 8.270 nan 0.000 0.424 110 G N 3.662 112.462 108.800 -0.001 0.000 2.233 110 G HA2 -0.321 3.638 3.960 -0.002 0.000 0.270 110 G HA3 -0.321 3.638 3.960 -0.002 0.000 0.270 110 G C 0.112 175.013 174.900 0.001 0.000 1.011 110 G CA 0.659 45.763 45.100 0.007 0.000 0.762 110 G HN 0.501 nan 8.290 nan 0.000 0.511 111 M N -0.306 119.278 119.600 -0.027 0.000 2.472 111 M HA 0.522 5.001 4.480 -0.002 0.000 0.331 111 M C 0.247 176.524 176.300 -0.039 0.000 1.170 111 M CA -0.744 54.520 55.300 -0.061 0.000 1.009 111 M CB 2.151 34.679 32.600 -0.119 0.000 1.672 111 M HN 0.093 nan 8.290 nan 0.000 0.453 112 V N 4.490 124.385 119.914 -0.032 0.000 2.407 112 V HA 0.322 4.441 4.120 -0.002 0.000 0.278 112 V C -0.299 175.777 176.094 -0.029 0.000 1.037 112 V CA -0.555 61.733 62.300 -0.019 0.000 0.900 112 V CB 1.325 33.147 31.823 -0.003 0.000 0.983 112 V HN 0.848 nan 8.190 nan 0.000 0.459 113 K N 4.784 125.169 120.400 -0.026 0.000 2.339 113 K HA 0.350 4.669 4.320 -0.002 0.000 0.286 113 K C 0.332 176.918 176.600 -0.023 0.000 1.050 113 K CA 0.229 56.498 56.287 -0.030 0.000 0.956 113 K CB 1.372 33.855 32.500 -0.027 0.000 0.990 113 K HN 0.832 nan 8.250 nan 0.000 0.475 114 V N 0.656 120.555 119.914 -0.026 0.000 3.346 114 V HA 0.435 4.554 4.120 -0.002 0.000 0.309 114 V C 0.189 176.270 176.094 -0.021 0.000 1.457 114 V CA 0.086 62.376 62.300 -0.018 0.000 1.069 114 V CB 0.636 32.451 31.823 -0.013 0.000 0.944 114 V HN 0.646 nan 8.190 nan 0.000 0.449 115 G N -0.186 108.595 108.800 -0.031 0.000 2.666 115 G HA2 0.576 4.535 3.960 -0.002 0.000 0.303 115 G HA3 0.576 4.535 3.960 -0.002 0.000 0.303 115 G C -1.994 172.882 174.900 -0.040 0.000 1.412 115 G CA -0.331 44.748 45.100 -0.036 0.000 0.979 115 G HN 0.090 nan 8.290 nan 0.000 0.507 116 D N 0.696 121.080 120.400 -0.026 0.000 2.225 116 D HA 0.312 4.951 4.640 -0.002 0.000 0.248 116 D C 0.705 176.987 176.300 -0.031 0.000 1.096 116 D CA -0.192 53.795 54.000 -0.022 0.000 0.863 116 D CB 1.424 42.222 40.800 -0.002 0.000 1.156 116 D HN 0.487 nan 8.370 nan 0.000 0.450 117 c N 3.913 122.486 118.600 -0.045 0.000 2.634 117 c HA 0.532 5.101 4.570 -0.002 0.000 0.418 117 c C 0.495 174.577 174.090 -0.014 0.000 1.373 117 c CA 0.028 56.318 56.329 -0.065 0.000 1.756 117 c CB -1.288 41.188 42.510 -0.057 0.000 2.589 117 c HN 0.666 nan 8.230 nan 0.000 0.602 118 T N 3.818 118.370 114.554 -0.003 0.000 2.883 118 T HA 0.626 4.975 4.350 -0.002 0.000 0.296 118 T C -2.348 172.330 174.700 -0.036 0.000 1.117 118 T CA -1.250 60.875 62.100 0.042 0.000 1.006 118 T CB 2.108 71.102 68.868 0.210 0.000 1.191 118 T HN 0.490 nan 8.240 nan 0.000 0.508 119 P HA 0.119 nan 4.420 nan 0.000 0.259 119 P C -0.067 176.802 177.300 -0.719 0.000 1.307 119 P CA 0.356 63.121 63.100 -0.560 0.000 0.768 119 P CB -0.234 30.926 31.700 -0.901 0.000 1.199 120 W N -0.515 120.847 121.300 0.103 0.000 2.079 120 W HA 0.253 4.912 4.660 -0.001 0.000 0.285 120 W C 0.439 177.005 176.519 0.080 0.000 0.891 120 W CA -0.035 57.367 57.345 0.095 0.000 1.308 120 W CB 0.443 29.932 29.460 0.047 0.000 1.047 120 W HN -0.003 nan 8.180 nan 0.000 0.522 121 S N 0.339 116.131 115.700 0.153 0.000 2.578 121 S HA 0.298 4.767 4.470 -0.002 0.000 0.272 121 S C -1.518 172.691 174.600 -0.651 0.000 1.145 121 S CA -0.411 57.700 58.200 -0.148 0.000 0.835 121 S CB 2.224 65.396 63.200 -0.047 0.000 1.104 121 S HN -0.113 nan 8.310 nan 0.000 0.458 122 D N 1.131 120.848 120.400 -1.138 0.000 2.387 122 D HA 0.445 5.084 4.640 -0.002 0.000 0.251 122 D C 0.697 176.717 176.300 -0.467 0.000 1.141 122 D CA -0.671 52.593 54.000 -1.226 0.000 0.987 122 D CB 0.699 40.753 40.800 -1.244 0.000 1.116 122 D HN 0.793 nan 8.370 nan 0.000 0.491 123 I N -1.483 118.915 120.570 -0.286 0.000 2.892 123 I HA 0.229 4.398 4.170 -0.002 0.000 0.287 123 I C 0.326 176.361 176.117 -0.138 0.000 1.205 123 I CA -0.206 61.002 61.300 -0.153 0.000 1.409 123 I CB 0.505 38.450 38.000 -0.092 0.000 1.367 123 I HN 0.196 nan 8.210 nan 0.000 0.597 124 E N 3.933 124.076 120.200 -0.094 0.000 2.222 124 E HA 0.550 4.899 4.350 -0.002 0.000 0.272 124 E C -1.624 174.938 176.600 -0.063 0.000 0.982 124 E CA -0.704 55.651 56.400 -0.075 0.000 0.842 124 E CB 1.852 31.518 29.700 -0.056 0.000 1.144 124 E HN 0.771 nan 8.360 nan 0.000 0.397 125 c N 2.386 120.947 118.600 -0.065 0.000 2.607 125 c HA 0.439 5.008 4.570 -0.002 0.000 0.350 125 c C -0.194 173.840 174.090 -0.093 0.000 1.101 125 c CA -0.793 55.490 56.329 -0.076 0.000 1.282 125 c CB 0.772 43.230 42.510 -0.086 0.000 1.825 125 c HN 0.477 nan 8.230 nan 0.000 0.460 126 V N 2.507 122.373 119.914 -0.081 0.000 3.166 126 V HA 0.577 4.696 4.120 -0.002 0.000 0.317 126 V C -0.481 175.555 176.094 -0.097 0.000 1.136 126 V CA -0.491 61.769 62.300 -0.067 0.000 1.035 126 V CB 1.977 33.800 31.823 0.000 0.000 1.110 126 V HN 0.843 nan 8.190 nan 0.000 0.450 127 H N 2.101 121.169 119.070 -0.003 0.000 2.580 127 H HA 0.277 4.832 4.556 -0.002 0.000 0.322 127 H C -0.092 175.234 175.328 -0.002 0.000 1.082 127 H CA -0.110 55.937 56.048 -0.002 0.000 1.383 127 H CB 1.302 31.063 29.762 -0.001 0.000 1.450 127 H HN 0.505 nan 8.280 nan 0.000 0.505 128 K N 0.000 120.461 120.400 0.102 0.000 2.780 128 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 128 K CA 0.000 56.322 56.287 0.059 0.000 0.838 128 K CB 0.000 32.520 32.500 0.034 0.000 1.064 128 K HN 0.000 nan 8.250 nan 0.000 0.543