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 3b4v_1_A DATA FIRST_RESID 1 DATA SEQUENCE GLEcDXKVNI ccKKQFFVSF KDIGWNDWII APSGYHANYc EGEcPSHIXX DATA SEQUENCE XXXXSLSFHS TVINHYRMRG HSPFANLKSC cVPTKLRPMS MLYYDDGQNI DATA SEQUENCE IKKDIQNMIV EEcGcS 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.904 174.900 0.007 0.000 0.946 1 G CA 0.000 45.108 45.100 0.013 0.000 0.502 2 L N 0.809 122.032 121.223 0.001 0.000 2.370 2 L HA 0.836 5.176 4.340 0.000 0.000 0.266 2 L C 0.448 177.311 176.870 -0.012 0.000 1.002 2 L CA -0.799 54.039 54.840 -0.003 0.000 0.818 2 L CB 2.049 44.107 42.059 -0.002 0.000 1.325 2 L HN 0.805 nan 8.230 nan 0.000 0.418 3 E N 0.541 120.734 120.200 -0.011 0.000 2.174 3 E HA 0.464 4.814 4.350 0.000 0.000 0.282 3 E C -0.628 175.962 176.600 -0.017 0.000 0.992 3 E CA -0.703 55.688 56.400 -0.016 0.000 0.803 3 E CB 0.866 30.559 29.700 -0.012 0.000 1.090 3 E HN 0.732 nan 8.360 nan 0.000 0.396 4 c N 2.901 121.487 118.600 -0.024 0.000 2.657 4 c HA 0.559 5.129 4.570 0.000 0.000 0.404 4 c C 1.225 175.307 174.090 -0.013 0.000 1.369 4 c CA -0.292 56.024 56.329 -0.021 0.000 1.665 4 c CB -1.303 41.188 42.510 -0.032 0.000 2.453 4 c HN 0.947 nan 8.230 nan 0.000 0.599 8 V N 3.154 123.068 119.914 -0.000 0.000 2.341 8 V HA 0.193 4.314 4.120 0.000 0.000 0.248 8 V C 0.881 176.976 176.094 0.000 0.000 1.107 8 V CA 0.108 62.407 62.300 -0.002 0.000 1.069 8 V CB -0.362 31.459 31.823 -0.004 0.000 1.177 8 V HN 0.774 nan 8.190 nan 0.000 0.492 9 N N 3.831 122.530 118.700 -0.000 0.000 2.173 9 N HA 0.043 4.783 4.740 0.000 0.000 0.184 9 N C 0.813 176.325 175.510 0.003 0.000 1.025 9 N CA 1.501 54.552 53.050 0.001 0.000 0.852 9 N CB 0.083 38.569 38.487 -0.002 0.000 0.998 9 N HN 0.883 nan 8.380 nan 0.000 0.427 10 I N -1.261 119.309 120.570 0.001 0.000 2.797 10 I HA 0.262 4.432 4.170 0.000 0.000 0.310 10 I C 0.575 176.694 176.117 0.003 0.000 0.990 10 I CA -1.439 59.863 61.300 0.003 0.000 1.228 10 I CB 0.716 38.717 38.000 0.001 0.000 1.406 10 I HN -0.086 nan 8.210 nan 0.000 0.534 11 c N 5.877 124.482 118.600 0.009 0.000 2.409 11 c HA 0.389 4.959 4.570 0.000 0.000 0.399 11 c C 0.597 174.687 174.090 0.000 0.000 1.505 11 c CA -0.079 56.256 56.329 0.011 0.000 1.435 11 c CB -2.703 39.819 42.510 0.021 0.000 2.462 11 c HN 1.020 nan 8.230 nan 0.000 0.619 12 c N 5.163 123.754 118.600 -0.014 0.000 3.318 12 c HA 0.654 5.224 4.570 0.000 0.000 0.322 12 c C -0.700 173.344 174.090 -0.076 0.000 1.398 12 c CA -1.201 55.108 56.329 -0.034 0.000 1.339 12 c CB 1.146 43.635 42.510 -0.035 0.000 1.668 12 c HN 0.972 nan 8.230 nan 0.000 0.462 13 K N 1.311 121.661 120.400 -0.084 0.000 2.258 13 K HA 0.491 4.811 4.320 0.000 0.000 0.284 13 K C -0.546 175.926 176.600 -0.214 0.000 1.051 13 K CA 0.033 56.242 56.287 -0.130 0.000 0.923 13 K CB 0.501 32.962 32.500 -0.064 0.000 1.046 13 K HN 0.740 nan 8.250 nan 0.000 0.474 14 K N 2.593 122.732 120.400 -0.435 0.000 2.203 14 K HA 0.202 4.522 4.320 0.000 0.000 0.251 14 K C -0.691 175.732 176.600 -0.296 0.000 0.944 14 K CA -0.927 55.069 56.287 -0.484 0.000 0.829 14 K CB 1.610 33.591 32.500 -0.864 0.000 1.125 14 K HN 0.485 nan 8.250 nan 0.000 0.430 15 Q N 1.754 121.526 119.800 -0.048 0.000 2.332 15 Q HA 0.197 4.537 4.340 0.000 0.000 0.263 15 Q C -1.061 175.148 176.000 0.348 0.000 0.979 15 Q CA 0.385 56.286 55.803 0.164 0.000 0.885 15 Q CB 0.527 29.387 28.738 0.204 0.000 1.218 15 Q HN 0.400 nan 8.270 nan 0.000 0.405 16 F N 3.446 123.493 119.950 0.161 0.000 2.653 16 F HA 0.310 4.838 4.527 0.000 0.000 0.327 16 F C -1.687 174.031 175.800 -0.135 0.000 1.195 16 F CA -1.678 56.385 58.000 0.105 0.000 0.993 16 F CB 0.848 39.986 39.000 0.230 0.000 1.259 16 F HN 0.451 nan 8.300 nan 0.000 0.478 17 F N 6.447 125.900 119.950 -0.829 0.000 2.410 17 F HA 0.664 5.191 4.527 0.000 0.000 0.348 17 F C -1.059 174.005 175.800 -1.225 0.000 1.106 17 F CA -0.331 57.020 58.000 -1.081 0.000 1.163 17 F CB 0.901 39.328 39.000 -0.955 0.000 1.129 17 F HN 0.221 nan 8.300 nan 0.000 0.516 18 V N 5.440 124.360 119.914 -1.657 0.000 2.555 18 V HA 0.399 4.519 4.120 0.000 0.000 0.302 18 V C -0.671 174.614 176.094 -1.349 0.000 1.038 18 V CA -0.551 60.970 62.300 -1.298 0.000 0.887 18 V CB 2.038 33.178 31.823 -1.139 0.000 0.991 18 V HN 0.819 nan 8.190 nan 0.000 0.434 19 S N 4.304 119.570 115.700 -0.724 0.000 2.451 19 S HA 0.471 4.941 4.470 0.000 0.000 0.301 19 S C 0.525 174.916 174.600 -0.348 0.000 1.116 19 S CA -0.449 57.494 58.200 -0.428 0.000 1.093 19 S CB 0.659 63.808 63.200 -0.085 0.000 1.017 19 S HN 0.512 nan 8.310 nan 0.000 0.482 20 F N 3.077 122.974 119.950 -0.089 0.000 2.502 20 F HA 0.128 4.655 4.527 0.000 0.000 0.298 20 F C 2.390 178.164 175.800 -0.044 0.000 1.111 20 F CA 0.396 58.367 58.000 -0.048 0.000 1.445 20 F CB 0.145 39.202 39.000 0.095 0.000 1.081 20 F HN 0.569 nan 8.300 nan 0.000 0.558 21 K N 0.511 120.993 120.400 0.135 0.000 2.103 21 K HA -0.149 4.171 4.320 0.000 0.000 0.204 21 K C 1.398 177.997 176.600 -0.000 0.000 1.052 21 K CA 1.485 57.819 56.287 0.077 0.000 0.945 21 K CB -0.069 32.474 32.500 0.073 0.000 0.722 21 K HN 0.101 nan 8.250 nan 0.000 0.443 22 D N 0.854 121.224 120.400 -0.049 0.000 2.117 22 D HA -0.139 4.501 4.640 0.000 0.000 0.197 22 D C 1.797 178.012 176.300 -0.142 0.000 0.987 22 D CA 1.117 55.063 54.000 -0.088 0.000 0.829 22 D CB -0.054 40.680 40.800 -0.110 0.000 0.961 22 D HN 0.303 nan 8.370 nan 0.000 0.460 23 I N -0.216 120.219 120.570 -0.224 0.000 2.928 23 I HA 0.022 4.192 4.170 0.000 0.000 0.266 23 I C 1.395 177.290 176.117 -0.370 0.000 1.234 23 I CA 0.584 61.633 61.300 -0.419 0.000 1.483 23 I CB -0.082 37.462 38.000 -0.761 0.000 1.097 23 I HN 0.052 nan 8.210 nan 0.000 0.455 24 G N 0.149 108.864 108.800 -0.141 0.000 2.149 24 G HA2 -0.222 3.738 3.960 0.000 0.000 0.235 24 G HA3 -0.222 3.738 3.960 0.000 0.000 0.235 24 G C 0.030 175.035 174.900 0.175 0.000 1.018 24 G CA -0.228 44.871 45.100 -0.001 0.000 0.728 24 G HN 0.369 nan 8.290 nan 0.000 0.508 25 W N 0.716 121.998 121.300 -0.031 0.000 2.991 25 W HA 0.286 4.946 4.660 0.000 0.000 0.391 25 W C 1.382 177.855 176.519 -0.077 0.000 1.054 25 W CA -0.232 57.038 57.345 -0.126 0.000 1.856 25 W CB -0.572 28.823 29.460 -0.108 0.000 1.132 25 W HN 0.505 nan 8.180 nan 0.000 0.601 26 N N 0.863 119.692 118.700 0.216 0.000 2.521 26 N HA -0.129 4.611 4.740 0.000 0.000 0.188 26 N C 0.780 176.401 175.510 0.184 0.000 1.146 26 N CA 1.229 54.395 53.050 0.193 0.000 0.893 26 N CB -0.555 38.051 38.487 0.198 0.000 0.975 26 N HN 0.193 nan 8.380 nan 0.000 0.451 27 D N -0.248 120.246 120.400 0.157 0.000 2.162 27 D HA -0.118 4.522 4.640 0.000 0.000 0.205 27 D C 1.305 177.868 176.300 0.438 0.000 0.964 27 D CA 0.463 54.594 54.000 0.219 0.000 0.847 27 D CB -0.752 40.126 40.800 0.130 0.000 0.988 27 D HN 0.143 nan 8.370 nan 0.000 0.480 28 W N 1.153 122.535 121.300 0.137 0.000 2.476 28 W HA 0.315 4.975 4.660 0.000 0.000 0.281 28 W C 0.761 177.369 176.519 0.149 0.000 1.230 28 W CA -0.552 56.886 57.345 0.156 0.000 1.287 28 W CB -0.517 28.946 29.460 0.005 0.000 1.108 28 W HN -0.089 nan 8.180 nan 0.000 0.567 29 I N 1.229 121.947 120.570 0.245 0.000 2.297 29 I HA 0.068 4.238 4.170 0.000 0.000 0.291 29 I C 1.178 177.341 176.117 0.077 0.000 1.033 29 I CA -0.372 60.965 61.300 0.062 0.000 1.253 29 I CB 1.055 38.901 38.000 -0.255 0.000 1.396 29 I HN -0.257 nan 8.210 nan 0.000 0.476 30 I N 4.993 125.571 120.570 0.013 0.000 2.233 30 I HA 0.024 4.194 4.170 0.000 0.000 0.243 30 I C 1.122 177.266 176.117 0.046 0.000 1.093 30 I CA 0.793 62.088 61.300 -0.009 0.000 1.380 30 I CB -0.016 37.862 38.000 -0.203 0.000 1.067 30 I HN 0.653 nan 8.210 nan 0.000 0.413 31 A N 0.343 123.186 122.820 0.039 0.000 2.574 31 A HA 0.643 4.963 4.320 0.000 0.000 0.297 31 A C -2.640 175.016 177.584 0.120 0.000 1.062 31 A CA -1.123 50.971 52.037 0.096 0.000 0.686 31 A CB 0.961 20.001 19.000 0.066 0.000 1.285 31 A HN -0.150 nan 8.150 nan 0.000 0.403 32 P HA 0.204 nan 4.420 nan 0.000 0.279 32 P C 0.861 178.392 177.300 0.385 0.000 1.282 32 P CA 0.233 63.490 63.100 0.263 0.000 0.788 32 P CB 0.891 32.757 31.700 0.276 0.000 1.139 33 S N -1.788 114.110 115.700 0.329 0.000 2.489 33 S HA 0.261 4.731 4.470 0.000 0.000 0.228 33 S C 1.006 175.787 174.600 0.302 0.000 0.995 33 S CA 0.639 59.044 58.200 0.341 0.000 0.934 33 S CB -0.830 62.514 63.200 0.241 0.000 0.771 33 S HN 0.870 nan 8.310 nan 0.000 0.522 34 G N -0.195 108.683 108.800 0.131 0.000 2.349 34 G HA2 0.500 4.460 3.960 0.000 0.000 0.294 34 G HA3 0.500 4.460 3.960 0.000 0.000 0.294 34 G C -1.803 172.850 174.900 -0.411 0.000 1.380 34 G CA -0.434 44.306 45.100 -0.601 0.000 0.811 34 G HN 0.748 nan 8.290 nan 0.000 0.519 35 Y N -1.983 117.663 120.300 -1.090 0.000 2.656 35 Y HA 0.722 5.272 4.550 0.000 0.000 0.334 35 Y C -1.141 174.404 175.900 -0.592 0.000 1.179 35 Y CA -1.663 56.133 58.100 -0.506 0.000 1.050 35 Y CB 0.563 38.928 38.460 -0.159 0.000 1.308 35 Y HN 0.613 nan 8.280 nan 0.000 0.456 36 H N 1.831 120.759 119.070 -0.237 0.000 3.089 36 H HA 0.551 5.107 4.556 0.000 0.000 0.262 36 H C 0.660 175.809 175.328 -0.298 0.000 1.160 36 H CA 0.667 56.578 56.048 -0.229 0.000 1.482 36 H CB 1.305 31.090 29.762 0.037 0.000 1.511 36 H HN 0.864 nan 8.280 nan 0.000 0.483 37 A N 3.547 126.033 122.820 -0.557 0.000 2.021 37 A HA -0.042 4.278 4.320 0.000 0.000 0.216 37 A C 0.740 178.366 177.584 0.071 0.000 1.163 37 A CA 0.080 51.927 52.037 -0.317 0.000 0.676 37 A CB -0.098 18.629 19.000 -0.454 0.000 0.818 37 A HN 0.865 nan 8.150 nan 0.000 0.453 38 N N -2.194 116.597 118.700 0.151 0.000 6.033 38 N HA -0.197 4.543 4.740 0.000 0.000 0.390 38 N C -0.425 175.260 175.510 0.292 0.000 0.990 38 N CA 1.823 55.007 53.050 0.223 0.000 2.241 38 N CB -0.932 37.623 38.487 0.114 0.000 0.663 38 N HN 0.968 nan 8.380 nan 0.000 0.622 39 Y N -4.009 116.330 120.300 0.065 0.000 2.689 39 Y HA 0.705 5.255 4.550 0.000 0.000 0.333 39 Y C -1.169 174.735 175.900 0.008 0.000 1.208 39 Y CA -1.329 56.780 58.100 0.015 0.000 1.055 39 Y CB 0.716 39.140 38.460 -0.060 0.000 1.304 39 Y HN 0.678 nan 8.280 nan 0.000 0.455 40 c N 1.650 120.333 118.600 0.138 0.000 2.329 40 c HA 0.755 5.325 4.570 0.000 0.000 0.329 40 c C -0.402 173.767 174.090 0.132 0.000 1.275 40 c CA -0.337 56.018 56.329 0.044 0.000 1.726 40 c CB 0.526 43.069 42.510 0.056 0.000 2.291 40 c HN 0.827 nan 8.230 nan 0.000 0.514 41 E N 0.769 121.001 120.200 0.052 0.000 2.356 41 E HA 0.644 4.994 4.350 0.000 0.000 0.275 41 E C -0.258 176.365 176.600 0.039 0.000 0.904 41 E CA -0.087 56.369 56.400 0.093 0.000 0.757 41 E CB 2.331 32.135 29.700 0.172 0.000 1.232 41 E HN 1.151 nan 8.360 nan 0.000 0.442 42 G N 2.060 110.884 108.800 0.040 0.000 2.347 42 G HA2 -0.058 3.902 3.960 0.000 0.000 0.341 42 G HA3 -0.058 3.902 3.960 0.000 0.000 0.341 42 G C -1.322 173.592 174.900 0.024 0.000 1.287 42 G CA -0.936 44.179 45.100 0.025 0.000 0.984 42 G HN 0.501 nan 8.290 nan 0.000 0.526 43 E N -1.008 119.203 120.200 0.017 0.000 2.331 43 E HA 0.527 4.877 4.350 0.000 0.000 0.272 43 E C -0.325 176.285 176.600 0.017 0.000 1.036 43 E CA -0.197 56.213 56.400 0.016 0.000 0.864 43 E CB 1.418 31.122 29.700 0.007 0.000 1.035 43 E HN 0.557 nan 8.360 nan 0.000 0.408 44 c N 2.563 121.176 118.600 0.021 0.000 2.913 44 c HA 0.434 5.004 4.570 0.000 0.000 0.322 44 c C -2.292 171.809 174.090 0.019 0.000 1.292 44 c CA -1.594 54.749 56.329 0.025 0.000 1.649 44 c CB 1.061 43.593 42.510 0.038 0.000 2.139 44 c HN 0.635 nan 8.230 nan 0.000 0.475 45 P HA 0.124 nan 4.420 nan 0.000 0.261 45 P C -0.294 177.019 177.300 0.021 0.000 1.173 45 P CA 0.815 63.920 63.100 0.008 0.000 0.760 45 P CB 0.532 32.240 31.700 0.013 0.000 0.783 46 S N 1.085 116.784 115.700 -0.002 0.000 2.841 46 S HA 0.227 4.697 4.470 0.000 0.000 0.274 46 S C 1.386 176.010 174.600 0.042 0.000 1.044 46 S CA -0.427 57.796 58.200 0.039 0.000 0.952 46 S CB 0.137 63.328 63.200 -0.014 0.000 1.331 46 S HN 0.634 nan 8.310 nan 0.000 0.610 47 H N 0.277 119.344 119.070 -0.004 0.000 2.384 47 H HA 0.316 4.872 4.556 0.000 0.000 0.300 47 H C 1.210 176.528 175.328 -0.016 0.000 1.057 47 H CA 0.296 56.337 56.048 -0.012 0.000 1.370 47 H CB -0.822 28.934 29.762 -0.010 0.000 1.417 47 H HN 0.324 nan 8.280 nan 0.000 0.527 56 L N 2.604 123.839 121.223 0.021 0.000 2.334 56 L HA 0.758 5.098 4.340 0.000 0.000 0.273 56 L C 1.076 177.977 176.870 0.052 0.000 1.013 56 L CA -0.884 53.977 54.840 0.036 0.000 0.816 56 L CB 1.962 44.035 42.059 0.024 0.000 1.278 56 L HN 0.777 nan 8.230 nan 0.000 0.431 57 S N 0.926 116.678 115.700 0.086 0.000 2.587 57 S HA 0.014 4.484 4.470 0.000 0.000 0.260 57 S C 1.033 175.733 174.600 0.166 0.000 1.353 57 S CA -0.129 58.151 58.200 0.134 0.000 0.995 57 S CB 0.330 63.622 63.200 0.154 0.000 0.912 57 S HN 0.578 nan 8.310 nan 0.000 0.568 58 F N 1.027 121.016 119.950 0.065 0.000 2.091 58 F HA -0.242 4.285 4.527 0.000 0.000 0.299 58 F C 2.752 178.597 175.800 0.074 0.000 1.103 58 F CA 2.490 60.526 58.000 0.059 0.000 1.228 58 F CB -0.344 38.693 39.000 0.060 0.000 0.984 58 F HN 0.916 nan 8.300 nan 0.000 0.477 59 H N -0.841 118.437 119.070 0.346 0.000 2.357 59 H HA -0.094 4.462 4.556 0.000 0.000 0.301 59 H C 2.258 177.670 175.328 0.139 0.000 1.082 59 H CA 1.657 57.856 56.048 0.252 0.000 1.342 59 H CB -0.136 29.737 29.762 0.184 0.000 1.389 59 H HN 0.270 nan 8.280 nan 0.000 0.511 60 S N -0.244 115.548 115.700 0.154 0.000 2.368 60 S HA -0.119 4.351 4.470 0.000 0.000 0.225 60 S C 2.167 176.761 174.600 -0.010 0.000 1.030 60 S CA 1.569 59.817 58.200 0.079 0.000 0.999 60 S CB -0.262 63.008 63.200 0.117 0.000 0.844 60 S HN 0.535 nan 8.310 nan 0.000 0.459 61 T N 2.082 116.616 114.554 -0.033 0.000 2.652 61 T HA -0.092 4.258 4.350 0.000 0.000 0.267 61 T C 1.934 176.568 174.700 -0.111 0.000 1.039 61 T CA 1.380 63.427 62.100 -0.089 0.000 1.153 61 T CB -0.598 68.173 68.868 -0.162 0.000 0.863 61 T HN 0.168 nan 8.240 nan 0.000 0.428 62 V N 1.774 121.591 119.914 -0.162 0.000 2.282 62 V HA -0.174 3.946 4.120 0.000 0.000 0.249 62 V C 2.510 178.589 176.094 -0.025 0.000 1.057 62 V CA 1.390 63.621 62.300 -0.115 0.000 1.032 62 V CB -0.594 31.173 31.823 -0.094 0.000 0.645 62 V HN 0.425 nan 8.190 nan 0.000 0.447 63 I N 0.381 120.866 120.570 -0.142 0.000 2.226 63 I HA -0.197 3.973 4.170 0.000 0.000 0.245 63 I C 2.326 178.428 176.117 -0.026 0.000 1.100 63 I CA 1.677 62.910 61.300 -0.111 0.000 1.374 63 I CB -1.724 36.229 38.000 -0.078 0.000 1.057 63 I HN 0.389 nan 8.210 nan 0.000 0.413 64 N N 0.356 119.051 118.700 -0.008 0.000 2.149 64 N HA -0.247 4.493 4.740 0.000 0.000 0.188 64 N C 2.027 177.518 175.510 -0.032 0.000 1.019 64 N CA 1.185 54.233 53.050 -0.002 0.000 0.857 64 N CB -0.422 38.061 38.487 -0.006 0.000 0.997 64 N HN 0.416 nan 8.380 nan 0.000 0.426 65 H N -0.924 118.062 119.070 -0.141 0.000 2.319 65 H HA -0.199 4.358 4.556 0.000 0.000 0.297 65 H C 1.228 176.373 175.328 -0.305 0.000 1.097 65 H CA 2.053 57.951 56.048 -0.251 0.000 1.285 65 H CB -0.229 29.312 29.762 -0.369 0.000 1.368 65 H HN 0.394 nan 8.280 nan 0.000 0.495 66 Y N 0.425 120.607 120.300 -0.196 0.000 2.314 66 Y HA -0.045 4.505 4.550 0.000 0.000 0.293 66 Y C 3.095 178.893 175.900 -0.170 0.000 1.129 66 Y CA 0.990 58.942 58.100 -0.247 0.000 1.201 66 Y CB -0.221 37.816 38.460 -0.704 0.000 0.999 66 Y HN 0.106 nan 8.280 nan 0.000 0.541 67 R N 0.237 120.743 120.500 0.009 0.000 2.073 67 R HA -0.175 4.165 4.340 0.000 0.000 0.234 67 R C 2.011 178.302 176.300 -0.015 0.000 1.134 67 R CA 1.756 57.907 56.100 0.085 0.000 0.952 67 R CB -0.238 30.121 30.300 0.099 0.000 0.850 67 R HN 0.314 nan 8.270 nan 0.000 0.433 68 M N -0.507 119.032 119.600 -0.101 0.000 2.229 68 M HA -0.113 4.367 4.480 0.000 0.000 0.264 68 M C 2.046 178.227 176.300 -0.199 0.000 1.063 68 M CA 1.491 56.713 55.300 -0.131 0.000 1.114 68 M CB -0.070 32.441 32.600 -0.149 0.000 1.387 68 M HN 0.091 nan 8.290 nan 0.000 0.420 69 R N -0.092 120.209 120.500 -0.332 0.000 2.299 69 R HA 0.071 4.411 4.340 0.000 0.000 0.197 69 R C 1.035 177.039 176.300 -0.492 0.000 0.971 69 R CA 0.616 56.445 56.100 -0.451 0.000 1.030 69 R CB 0.088 30.011 30.300 -0.628 0.000 0.932 69 R HN 0.595 nan 8.270 nan 0.000 0.477 70 G N 1.527 110.151 108.800 -0.293 0.000 2.147 70 G HA2 -0.241 3.720 3.960 0.000 0.000 0.244 70 G HA3 -0.241 3.720 3.960 0.000 0.000 0.244 70 G C -0.059 174.803 174.900 -0.063 0.000 1.005 70 G CA -0.079 44.941 45.100 -0.134 0.000 0.713 70 G HN 0.366 nan 8.290 nan 0.000 0.515 71 H N 0.408 119.577 119.070 0.164 0.000 2.730 71 H HA 0.396 4.953 4.556 0.000 0.000 0.376 71 H C 0.839 176.318 175.328 0.251 0.000 1.299 71 H CA 0.723 56.905 56.048 0.224 0.000 1.447 71 H CB 0.622 30.580 29.762 0.327 0.000 1.493 71 H HN 0.215 nan 8.280 nan 0.000 0.619 72 S N 2.664 118.556 115.700 0.321 0.000 2.523 72 S HA 0.139 4.609 4.470 0.000 0.000 0.275 72 S C -1.714 172.930 174.600 0.074 0.000 1.281 72 S CA -0.942 57.346 58.200 0.148 0.000 1.050 72 S CB 0.816 64.065 63.200 0.083 0.000 0.937 72 S HN 0.514 nan 8.310 nan 0.000 0.492 73 P HA 0.371 nan 4.420 nan 0.000 0.253 73 P C -0.422 176.688 177.300 -0.316 0.000 1.863 73 P CA -0.255 62.702 63.100 -0.239 0.000 1.145 73 P CB -0.274 31.263 31.700 -0.272 0.000 1.666 74 F N -0.293 119.703 119.950 0.076 0.000 2.732 74 F HA 0.292 4.819 4.527 0.000 0.000 0.303 74 F C 2.197 178.029 175.800 0.053 0.000 1.110 74 F CA 0.064 58.111 58.000 0.077 0.000 1.355 74 F CB -0.381 38.697 39.000 0.130 0.000 1.081 74 F HN 0.069 nan 8.300 nan 0.000 0.565 75 A N 0.385 123.295 122.820 0.150 0.000 1.872 75 A HA -0.140 4.180 4.320 0.000 0.000 0.214 75 A C 2.253 179.869 177.584 0.054 0.000 1.187 75 A CA 1.508 53.596 52.037 0.085 0.000 0.614 75 A CB -0.481 18.549 19.000 0.052 0.000 0.826 75 A HN 0.299 nan 8.150 nan 0.000 0.442 76 N N -0.667 118.051 118.700 0.029 0.000 2.333 76 N HA -0.005 4.735 4.740 0.000 0.000 0.178 76 N C 0.224 175.749 175.510 0.025 0.000 1.018 76 N CA 0.166 53.224 53.050 0.014 0.000 0.882 76 N CB -0.146 38.336 38.487 -0.008 0.000 0.984 76 N HN 0.379 nan 8.380 nan 0.000 0.434 77 L N 2.547 123.790 121.223 0.034 0.000 2.530 77 L HA 0.028 4.368 4.340 0.000 0.000 0.273 77 L C 0.448 177.371 176.870 0.089 0.000 1.141 77 L CA 0.423 55.295 54.840 0.053 0.000 0.905 77 L CB 0.161 42.254 42.059 0.056 0.000 1.202 77 L HN -0.066 nan 8.230 nan 0.000 0.473 78 K N 3.053 123.495 120.400 0.069 0.000 2.095 78 K HA 0.376 4.696 4.320 0.000 0.000 0.252 78 K C -0.334 176.314 176.600 0.080 0.000 0.977 78 K CA -0.610 55.721 56.287 0.073 0.000 0.900 78 K CB 1.452 33.985 32.500 0.055 0.000 1.060 78 K HN 0.544 nan 8.250 nan 0.000 0.449 79 S N 1.859 117.606 115.700 0.079 0.000 2.513 79 S HA 0.312 4.782 4.470 0.000 0.000 0.276 79 S C -0.928 173.711 174.600 0.064 0.000 1.254 79 S CA -0.729 57.517 58.200 0.076 0.000 1.053 79 S CB -0.131 63.111 63.200 0.069 0.000 0.958 79 S HN 0.582 nan 8.310 nan 0.000 0.491 80 C N 4.128 123.467 119.300 0.065 0.000 2.455 80 C HA 0.481 4.941 4.460 0.000 0.000 0.320 80 C C 0.542 175.565 174.990 0.056 0.000 1.226 80 C CA -1.280 57.771 59.018 0.056 0.000 1.569 80 C CB 0.240 28.012 27.740 0.053 0.000 2.200 80 C HN 0.955 nan 8.230 nan 0.000 0.491 81 c N 5.370 124.000 118.600 0.050 0.000 2.610 81 c HA 0.571 5.141 4.570 0.000 0.000 0.382 81 c C 0.334 174.458 174.090 0.055 0.000 1.287 81 c CA 0.325 56.683 56.329 0.049 0.000 1.640 81 c CB -2.452 40.085 42.510 0.044 0.000 2.335 81 c HN 0.804 nan 8.230 nan 0.000 0.577 82 V N 4.113 124.061 119.914 0.056 0.000 3.159 82 V HA 0.724 4.844 4.120 0.000 0.000 0.308 82 V C -2.909 173.220 176.094 0.058 0.000 1.190 82 V CA -2.444 59.892 62.300 0.061 0.000 1.037 82 V CB 1.607 33.466 31.823 0.060 0.000 1.060 82 V HN 0.532 nan 8.190 nan 0.000 0.437 83 P HA 0.254 nan 4.420 nan 0.000 0.267 83 P C 0.708 178.040 177.300 0.053 0.000 1.205 83 P CA 0.415 63.551 63.100 0.060 0.000 0.765 83 P CB 0.733 32.475 31.700 0.070 0.000 0.828 84 T N -0.140 114.443 114.554 0.048 0.000 3.022 84 T HA 0.170 4.520 4.350 0.000 0.000 0.250 84 T C 0.423 175.147 174.700 0.040 0.000 1.060 84 T CA 0.183 62.310 62.100 0.044 0.000 1.013 84 T CB 0.179 69.074 68.868 0.046 0.000 0.982 84 T HN 0.270 nan 8.240 nan 0.000 0.508 85 K N 0.966 121.392 120.400 0.043 0.000 2.615 85 K HA 0.543 4.863 4.320 0.000 0.000 0.249 85 K C -1.459 175.172 176.600 0.052 0.000 0.977 85 K CA -0.644 55.668 56.287 0.042 0.000 0.833 85 K CB 1.569 34.091 32.500 0.037 0.000 1.208 85 K HN 0.166 nan 8.250 nan 0.000 0.443 86 L N 2.378 123.633 121.223 0.054 0.000 2.365 86 L HA 0.647 4.987 4.340 0.000 0.000 0.267 86 L C 0.225 177.132 176.870 0.061 0.000 1.033 86 L CA -1.073 53.807 54.840 0.067 0.000 0.802 86 L CB 1.465 43.568 42.059 0.072 0.000 1.267 86 L HN 0.507 nan 8.230 nan 0.000 0.457 87 R N 0.373 120.916 120.500 0.072 0.000 2.740 87 R HA 0.514 4.854 4.340 0.000 0.000 0.273 87 R C -2.802 173.532 176.300 0.055 0.000 0.998 87 R CA -1.547 54.589 56.100 0.061 0.000 0.900 87 R CB 3.056 33.398 30.300 0.070 0.000 1.223 87 R HN 0.267 nan 8.270 nan 0.000 0.466 88 P HA 0.419 nan 4.420 nan 0.000 0.283 88 P C -1.204 176.102 177.300 0.010 0.000 1.278 88 P CA -0.665 62.447 63.100 0.019 0.000 0.834 88 P CB 1.411 33.121 31.700 0.016 0.000 1.150 89 M N 0.255 119.842 119.600 -0.021 0.000 2.501 89 M HA 0.310 4.790 4.480 0.000 0.000 0.293 89 M C -0.401 175.892 176.300 -0.011 0.000 1.192 89 M CA -0.782 54.504 55.300 -0.023 0.000 0.886 89 M CB 2.344 34.892 32.600 -0.087 0.000 1.710 89 M HN 0.303 nan 8.290 nan 0.000 0.457 90 S N 4.775 120.483 115.700 0.013 0.000 2.510 90 S HA 0.498 4.968 4.470 0.000 0.000 0.279 90 S C -0.654 173.967 174.600 0.035 0.000 1.284 90 S CA -0.252 57.964 58.200 0.026 0.000 1.059 90 S CB 0.250 63.465 63.200 0.025 0.000 0.901 90 S HN 0.689 nan 8.310 nan 0.000 0.491 91 M N 4.258 123.895 119.600 0.062 0.000 2.530 91 M HA 0.467 4.948 4.480 0.000 0.000 0.307 91 M C -1.383 174.995 176.300 0.130 0.000 1.161 91 M CA -0.820 54.533 55.300 0.089 0.000 0.903 91 M CB 1.863 34.500 32.600 0.062 0.000 1.711 91 M HN 0.628 nan 8.290 nan 0.000 0.451 92 L N 4.389 125.652 121.223 0.068 0.000 2.305 92 L HA 0.630 4.970 4.340 0.000 0.000 0.284 92 L C -1.372 175.481 176.870 -0.030 0.000 1.013 92 L CA -0.167 54.640 54.840 -0.056 0.000 0.819 92 L CB 0.921 42.928 42.059 -0.086 0.000 1.227 92 L HN 0.622 nan 8.230 nan 0.000 0.417 93 Y N 2.088 122.269 120.300 -0.198 0.000 2.655 93 Y HA 0.606 5.156 4.550 0.000 0.000 0.336 93 Y C -1.795 173.947 175.900 -0.263 0.000 1.154 93 Y CA -1.626 56.353 58.100 -0.202 0.000 1.055 93 Y CB 0.832 39.231 38.460 -0.103 0.000 1.295 93 Y HN 0.391 nan 8.280 nan 0.000 0.465 94 Y N 2.207 122.585 120.300 0.130 0.000 2.320 94 Y HA 0.299 4.849 4.550 0.000 0.000 0.334 94 Y C 0.282 176.175 175.900 -0.011 0.000 1.055 94 Y CA -0.541 57.554 58.100 -0.008 0.000 1.143 94 Y CB 1.005 39.459 38.460 -0.010 0.000 1.193 94 Y HN 0.774 nan 8.280 nan 0.000 0.477 95 D N 0.158 120.602 120.400 0.074 0.000 2.469 95 D HA -0.049 4.591 4.640 0.000 0.000 0.278 95 D C 0.907 177.144 176.300 -0.106 0.000 1.231 95 D CA -0.205 53.795 54.000 -0.001 0.000 1.075 95 D CB 0.231 41.021 40.800 -0.017 0.000 1.121 95 D HN 0.558 nan 8.370 nan 0.000 0.571 96 D N -0.972 119.351 120.400 -0.129 0.000 2.133 96 D HA -0.138 4.502 4.640 0.000 0.000 0.195 96 D C 1.657 177.891 176.300 -0.110 0.000 0.997 96 D CA 1.646 55.556 54.000 -0.149 0.000 0.840 96 D CB -0.343 40.390 40.800 -0.111 0.000 0.947 96 D HN 0.599 nan 8.370 nan 0.000 0.452 97 G N -0.687 108.070 108.800 -0.072 0.000 3.141 97 G HA2 -0.047 3.913 3.960 0.000 0.000 0.218 97 G HA3 -0.047 3.913 3.960 0.000 0.000 0.218 97 G C 0.319 175.194 174.900 -0.041 0.000 1.170 97 G CA -0.041 45.027 45.100 -0.054 0.000 0.769 97 G HN 0.182 nan 8.290 nan 0.000 0.546 98 Q N 0.074 119.855 119.800 -0.033 0.000 2.503 98 Q HA -0.167 4.174 4.340 0.000 0.000 0.267 98 Q C -0.316 175.771 176.000 0.145 0.000 1.030 98 Q CA 0.641 56.455 55.803 0.019 0.000 1.041 98 Q CB -2.755 25.912 28.738 -0.120 0.000 1.406 98 Q HN 0.654 nan 8.270 nan 0.000 0.524 99 N N 1.074 119.818 118.700 0.072 0.000 2.530 99 N HA 0.278 5.018 4.740 0.000 0.000 0.273 99 N C 0.493 175.999 175.510 -0.006 0.000 1.173 99 N CA -0.225 52.844 53.050 0.031 0.000 0.967 99 N CB 0.676 39.143 38.487 -0.032 0.000 1.109 99 N HN 0.189 nan 8.380 nan 0.000 0.453 100 I N 3.024 123.552 120.570 -0.069 0.000 2.363 100 I HA 0.110 4.280 4.170 0.000 0.000 0.292 100 I C 0.008 175.956 176.117 -0.280 0.000 1.075 100 I CA 0.080 61.244 61.300 -0.226 0.000 1.333 100 I CB 0.246 38.134 38.000 -0.187 0.000 1.415 100 I HN 0.203 nan 8.210 nan 0.000 0.502 101 I N 7.354 127.641 120.570 -0.473 0.000 2.406 101 I HA 0.327 4.497 4.170 0.000 0.000 0.290 101 I C -0.064 175.663 176.117 -0.649 0.000 0.999 101 I CA -0.703 60.253 61.300 -0.573 0.000 1.124 101 I CB 1.640 39.189 38.000 -0.751 0.000 1.289 101 I HN 0.549 nan 8.210 nan 0.000 0.441 102 K N 7.026 127.218 120.400 -0.347 0.000 2.265 102 K HA 0.529 4.849 4.320 0.000 0.000 0.267 102 K C -1.119 175.422 176.600 -0.100 0.000 0.994 102 K CA -0.423 55.745 56.287 -0.199 0.000 0.860 102 K CB 1.737 34.167 32.500 -0.117 0.000 1.099 102 K HN 0.724 nan 8.250 nan 0.000 0.448 103 K N 3.192 123.602 120.400 0.018 0.000 2.546 103 K HA 0.177 4.497 4.320 0.000 0.000 0.264 103 K C -1.610 175.045 176.600 0.093 0.000 0.937 103 K CA -0.730 55.604 56.287 0.078 0.000 0.833 103 K CB 1.410 34.000 32.500 0.149 0.000 1.378 103 K HN 0.520 nan 8.250 nan 0.000 0.432 104 D N 2.748 123.177 120.400 0.050 0.000 2.417 104 D HA 0.143 4.783 4.640 0.000 0.000 0.250 104 D C -0.270 176.044 176.300 0.023 0.000 1.166 104 D CA 0.230 54.248 54.000 0.031 0.000 0.881 104 D CB 0.436 41.248 40.800 0.019 0.000 1.164 104 D HN 0.238 nan 8.370 nan 0.000 0.467 105 I N 3.262 123.832 120.570 -0.001 0.000 2.354 105 I HA 0.151 4.321 4.170 0.000 0.000 0.292 105 I C 0.657 176.762 176.117 -0.020 0.000 0.989 105 I CA -0.812 60.470 61.300 -0.030 0.000 1.188 105 I CB 1.100 39.052 38.000 -0.080 0.000 1.342 105 I HN 0.176 nan 8.210 nan 0.000 0.457 106 Q N 4.378 124.173 119.800 -0.008 0.000 2.316 106 Q HA 0.262 4.602 4.340 0.000 0.000 0.215 106 Q C 0.165 176.181 176.000 0.027 0.000 1.020 106 Q CA -0.335 55.475 55.803 0.011 0.000 0.970 106 Q CB 0.510 29.255 28.738 0.012 0.000 1.187 106 Q HN 0.483 nan 8.270 nan 0.000 0.546 107 N N -0.456 118.271 118.700 0.045 0.000 2.740 107 N HA -0.197 4.543 4.740 0.000 0.000 0.248 107 N C 0.228 175.801 175.510 0.107 0.000 1.062 107 N CA 0.856 53.948 53.050 0.071 0.000 0.704 107 N CB -1.011 37.513 38.487 0.063 0.000 0.968 107 N HN 0.583 nan 8.380 nan 0.000 0.547 108 M N -0.725 118.939 119.600 0.106 0.000 2.691 108 M HA 0.210 4.690 4.480 0.000 0.000 0.261 108 M C 0.479 176.970 176.300 0.318 0.000 1.227 108 M CA 0.850 56.241 55.300 0.152 0.000 1.197 108 M CB 0.485 33.051 32.600 -0.056 0.000 1.294 108 M HN 0.049 nan 8.290 nan 0.000 0.508 109 I N 0.543 121.258 120.570 0.241 0.000 2.433 109 I HA 0.255 4.425 4.170 0.000 0.000 0.292 109 I C -0.548 175.669 176.117 0.167 0.000 1.001 109 I CA -0.944 60.515 61.300 0.265 0.000 1.119 109 I CB 2.198 40.343 38.000 0.241 0.000 1.289 109 I HN -0.263 nan 8.210 nan 0.000 0.438 110 V N 5.354 125.360 119.914 0.152 0.000 2.521 110 V HA 0.024 4.144 4.120 0.000 0.000 0.286 110 V C 0.865 177.009 176.094 0.084 0.000 1.034 110 V CA 0.385 62.749 62.300 0.106 0.000 1.045 110 V CB 1.174 33.055 31.823 0.096 0.000 0.974 110 V HN 0.856 nan 8.190 nan 0.000 0.480 111 E N 3.748 123.988 120.200 0.066 0.000 2.332 111 E HA 0.167 4.517 4.350 0.000 0.000 0.202 111 E C 0.374 176.995 176.600 0.035 0.000 0.877 111 E CA 0.633 57.063 56.400 0.050 0.000 0.979 111 E CB 0.559 30.288 29.700 0.049 0.000 0.969 111 E HN 0.806 nan 8.360 nan 0.000 0.495 112 E N -0.763 119.459 120.200 0.036 0.000 2.340 112 E HA 0.480 4.830 4.350 0.000 0.000 0.273 112 E C -1.382 175.236 176.600 0.030 0.000 0.891 112 E CA -0.867 55.550 56.400 0.028 0.000 0.757 112 E CB 2.103 31.820 29.700 0.029 0.000 1.231 112 E HN 0.048 nan 8.360 nan 0.000 0.439 113 c N 1.467 120.080 118.600 0.023 0.000 2.493 113 c HA 0.974 5.544 4.570 0.000 0.000 0.326 113 c C 0.410 174.518 174.090 0.031 0.000 1.200 113 c CA -0.382 55.963 56.329 0.026 0.000 1.739 113 c CB 1.037 43.554 42.510 0.011 0.000 2.300 113 c HN 0.857 nan 8.230 nan 0.000 0.500 114 G N 0.225 109.049 108.800 0.040 0.000 2.623 114 G HA2 0.567 4.527 3.960 0.000 0.000 0.290 114 G HA3 0.567 4.527 3.960 0.000 0.000 0.290 114 G C -1.448 173.484 174.900 0.054 0.000 1.437 114 G CA -0.332 44.795 45.100 0.046 0.000 0.798 114 G HN 0.819 nan 8.290 nan 0.000 0.488 115 c N 1.214 119.848 118.600 0.056 0.000 2.536 115 c HA 0.674 5.245 4.570 0.000 0.000 0.396 115 c C 1.466 175.607 174.090 0.084 0.000 1.279 115 c CA -0.276 56.090 56.329 0.062 0.000 2.148 115 c CB 0.103 42.645 42.510 0.052 0.000 2.584 115 c HN 0.898 nan 8.230 nan 0.000 0.579 116 S N 0.000 115.756 115.700 0.093 0.000 2.498 116 S HA 0.000 4.470 4.470 0.000 0.000 0.327 116 S CA 0.000 58.275 58.200 0.126 0.000 1.107 116 S CB 0.000 63.271 63.200 0.118 0.000 0.593 116 S HN 0.000 nan 8.310 nan 0.000 0.517