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 3hae_1_K DATA FIRST_RESID 0 DATA SEQUENCE MIQRTPKIQV YSRHPAENGK SNFLNcYVSG FHPSDIEVDL LKNGERIEKV DATA SEQUENCE EHSDLSFSKD WSFYLLYYTE FTPTEKDEYA cRVNHVTLSQ PKIVKWDRDM 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.315 176.300 0.025 0.000 1.140 0 M CA 0.000 55.310 55.300 0.017 0.000 0.988 0 M CB 0.000 32.631 32.600 0.051 0.000 1.302 1 I N 1.945 122.522 120.570 0.012 0.000 2.437 1 I HA 0.504 4.674 4.170 0.000 0.000 0.298 1 I C -0.346 175.828 176.117 0.094 0.000 0.984 1 I CA -0.092 61.213 61.300 0.009 0.000 1.214 1 I CB 1.502 39.458 38.000 -0.074 0.000 1.365 1 I HN 0.688 nan 8.210 nan 0.000 0.469 2 Q N 5.888 125.761 119.800 0.121 0.000 2.413 2 Q HA 0.696 5.037 4.340 0.000 0.000 0.276 2 Q C -1.033 175.083 176.000 0.193 0.000 1.099 2 Q CA -1.009 54.925 55.803 0.218 0.000 0.814 2 Q CB 3.208 32.069 28.738 0.204 0.000 1.379 2 Q HN 0.488 nan 8.270 nan 0.000 0.436 3 R N 0.622 121.279 120.500 0.262 0.000 2.515 3 R HA 0.336 4.676 4.340 0.000 0.000 0.291 3 R C -0.929 175.465 176.300 0.156 0.000 1.046 3 R CA -0.573 55.636 56.100 0.182 0.000 0.914 3 R CB 2.276 32.671 30.300 0.158 0.000 1.191 3 R HN 0.549 nan 8.270 nan 0.000 0.435 4 T N 3.970 118.579 114.554 0.091 0.000 2.884 4 T HA 0.247 4.597 4.350 0.000 0.000 0.298 4 T C -1.992 172.702 174.700 -0.009 0.000 0.998 4 T CA -1.459 60.647 62.100 0.009 0.000 1.124 4 T CB 0.566 69.458 68.868 0.039 0.000 0.931 4 T HN 0.301 nan 8.240 nan 0.000 0.531 5 P HA 0.214 nan 4.420 nan 0.000 0.271 5 P C -0.759 176.554 177.300 0.021 0.000 1.216 5 P CA -0.375 62.722 63.100 -0.006 0.000 0.776 5 P CB 0.593 32.150 31.700 -0.239 0.000 0.881 6 K N 2.778 123.222 120.400 0.073 0.000 2.237 6 K HA 0.516 4.836 4.320 0.000 0.000 0.270 6 K C 0.237 176.873 176.600 0.059 0.000 1.015 6 K CA -0.410 55.915 56.287 0.064 0.000 0.949 6 K CB 0.555 33.104 32.500 0.082 0.000 0.976 6 K HN 0.423 nan 8.250 nan 0.000 0.472 7 I N 1.091 121.703 120.570 0.071 0.000 2.730 7 I HA 0.287 4.457 4.170 0.000 0.000 0.298 7 I C -0.748 175.459 176.117 0.150 0.000 1.089 7 I CA -0.878 60.475 61.300 0.089 0.000 1.041 7 I CB 2.219 40.248 38.000 0.048 0.000 1.235 7 I HN 0.470 nan 8.210 nan 0.000 0.423 8 Q N 3.494 123.434 119.800 0.233 0.000 2.331 8 Q HA 0.422 4.762 4.340 0.000 0.000 0.249 8 Q C -1.871 174.397 176.000 0.445 0.000 0.913 8 Q CA -0.354 55.622 55.803 0.288 0.000 0.874 8 Q CB 3.590 32.493 28.738 0.275 0.000 1.384 8 Q HN 0.506 nan 8.270 nan 0.000 0.427 9 V N 5.035 125.197 119.914 0.414 0.000 2.448 9 V HA 0.796 4.916 4.120 0.000 0.000 0.295 9 V C -1.817 174.654 176.094 0.628 0.000 1.025 9 V CA -0.165 62.398 62.300 0.438 0.000 0.859 9 V CB 1.056 33.047 31.823 0.280 0.000 0.988 9 V HN 0.711 nan 8.190 nan 0.000 0.431 10 Y N 2.541 122.986 120.300 0.241 0.000 2.670 10 Y HA 0.831 5.381 4.550 0.000 0.000 0.334 10 Y C -0.325 175.626 175.900 0.085 0.000 1.185 10 Y CA -1.118 57.173 58.100 0.317 0.000 1.053 10 Y CB 0.825 39.411 38.460 0.211 0.000 1.298 10 Y HN 0.654 nan 8.280 nan 0.000 0.459 11 S N 1.016 116.870 115.700 0.256 0.000 2.616 11 S HA 0.402 4.872 4.470 0.000 0.000 0.277 11 S C 0.936 175.581 174.600 0.074 0.000 1.234 11 S CA -0.526 57.703 58.200 0.048 0.000 1.028 11 S CB 2.067 65.447 63.200 0.300 0.000 0.988 11 S HN 1.021 nan 8.310 nan 0.000 0.522 12 R N 1.070 121.550 120.500 -0.033 0.000 2.070 12 R HA -0.088 4.252 4.340 0.000 0.000 0.233 12 R C 0.121 176.294 176.300 -0.212 0.000 1.137 12 R CA 1.253 57.252 56.100 -0.168 0.000 0.945 12 R CB -0.278 29.843 30.300 -0.300 0.000 0.845 12 R HN 0.812 nan 8.270 nan 0.000 0.430 13 H N -0.187 118.977 119.070 0.157 0.000 2.616 13 H HA 0.328 4.884 4.556 0.000 0.000 0.353 13 H C -2.275 173.148 175.328 0.158 0.000 1.170 13 H CA -2.717 53.411 56.048 0.133 0.000 1.212 13 H CB 0.989 30.815 29.762 0.105 0.000 1.653 13 H HN 0.070 nan 8.280 nan 0.000 0.537 14 P HA -0.055 nan 4.420 nan 0.000 0.257 14 P C -0.596 176.831 177.300 0.213 0.000 1.162 14 P CA 0.313 63.536 63.100 0.205 0.000 0.762 14 P CB 0.105 31.891 31.700 0.143 0.000 0.753 15 A N 4.317 127.291 122.820 0.257 0.000 2.404 15 A HA 0.231 4.551 4.320 0.000 0.000 0.273 15 A C 0.180 177.863 177.584 0.166 0.000 1.144 15 A CA -0.239 51.958 52.037 0.266 0.000 0.806 15 A CB -0.076 19.229 19.000 0.508 0.000 1.080 15 A HN 0.550 nan 8.150 nan 0.000 0.509 16 E N 3.196 123.450 120.200 0.091 0.000 2.155 16 E HA 0.179 4.529 4.350 0.000 0.000 0.264 16 E C -0.995 175.619 176.600 0.024 0.000 0.886 16 E CA -1.128 55.304 56.400 0.053 0.000 0.752 16 E CB 1.014 30.732 29.700 0.029 0.000 1.133 16 E HN 0.588 nan 8.360 nan 0.000 0.414 17 N N 2.112 120.838 118.700 0.043 0.000 2.332 17 N HA -0.058 4.682 4.740 0.000 0.000 0.274 17 N C 0.958 176.467 175.510 -0.002 0.000 1.351 17 N CA 1.580 54.650 53.050 0.033 0.000 0.875 17 N CB 0.707 39.221 38.487 0.046 0.000 1.140 17 N HN 0.989 nan 8.380 nan 0.000 0.489 18 G N 1.061 109.843 108.800 -0.030 0.000 2.176 18 G HA2 -0.263 3.697 3.960 0.000 0.000 0.232 18 G HA3 -0.263 3.697 3.960 0.000 0.000 0.232 18 G C 0.179 175.037 174.900 -0.071 0.000 0.986 18 G CA 0.271 45.346 45.100 -0.043 0.000 0.643 18 G HN 0.605 nan 8.290 nan 0.000 0.522 19 K N 1.081 121.426 120.400 -0.093 0.000 2.270 19 K HA 0.718 5.038 4.320 0.000 0.000 0.255 19 K C 0.457 176.955 176.600 -0.169 0.000 0.936 19 K CA -0.031 56.196 56.287 -0.100 0.000 0.809 19 K CB 1.546 34.011 32.500 -0.060 0.000 1.131 19 K HN 0.198 nan 8.250 nan 0.000 0.427 20 S N 3.121 118.724 115.700 -0.161 0.000 2.573 20 S HA 0.239 4.709 4.470 0.000 0.000 0.277 20 S C -0.324 174.184 174.600 -0.154 0.000 1.346 20 S CA -0.009 58.064 58.200 -0.212 0.000 1.034 20 S CB 0.010 63.121 63.200 -0.148 0.000 0.879 20 S HN 0.720 nan 8.310 nan 0.000 0.528 21 N N 0.810 119.391 118.700 -0.199 0.000 3.179 21 N HA 0.404 5.144 4.740 0.000 0.000 0.250 21 N C -2.167 173.447 175.510 0.173 0.000 1.507 21 N CA -0.544 52.551 53.050 0.075 0.000 0.883 21 N CB 0.637 39.114 38.487 -0.016 0.000 1.435 21 N HN 0.477 nan 8.380 nan 0.000 0.532 22 F N 1.033 121.148 119.950 0.275 0.000 2.458 22 F HA 0.484 5.011 4.527 0.000 0.000 0.336 22 F C 0.210 175.923 175.800 -0.145 0.000 1.114 22 F CA -0.759 57.336 58.000 0.157 0.000 0.987 22 F CB 1.380 40.397 39.000 0.029 0.000 1.130 22 F HN 0.246 nan 8.300 nan 0.000 0.458 23 L N 5.826 126.734 121.223 -0.525 0.000 2.261 23 L HA 0.448 4.788 4.340 0.000 0.000 0.289 23 L C -0.658 175.921 176.870 -0.486 0.000 1.059 23 L CA -0.093 54.093 54.840 -1.090 0.000 0.816 23 L CB -0.295 40.643 42.059 -1.868 0.000 1.191 23 L HN 0.423 nan 8.230 nan 0.000 0.431 24 N N 3.849 122.264 118.700 -0.476 0.000 2.492 24 N HA 0.383 5.123 4.740 0.000 0.000 0.289 24 N C -1.144 174.216 175.510 -0.249 0.000 1.133 24 N CA -0.367 52.463 53.050 -0.368 0.000 0.961 24 N CB 1.750 39.764 38.487 -0.789 0.000 1.186 24 N HN 0.648 nan 8.380 nan 0.000 0.493 25 c N 3.169 121.785 118.600 0.027 0.000 2.407 25 c HA 0.399 4.969 4.570 0.000 0.000 0.328 25 c C -1.022 173.283 174.090 0.358 0.000 1.137 25 c CA -0.826 55.608 56.329 0.175 0.000 1.390 25 c CB -1.282 41.294 42.510 0.110 0.000 1.989 25 c HN 0.672 nan 8.230 nan 0.000 0.432 26 Y N 5.864 126.358 120.300 0.323 0.000 2.326 26 Y HA 0.590 5.140 4.550 -0.000 0.000 0.337 26 Y C -0.108 175.971 175.900 0.297 0.000 1.023 26 Y CA -0.234 58.080 58.100 0.356 0.000 1.143 26 Y CB 1.413 40.129 38.460 0.428 0.000 1.183 26 Y HN 0.725 nan 8.280 nan 0.000 0.485 27 V N 4.937 124.785 119.914 -0.110 0.000 2.656 27 V HA 0.949 5.069 4.120 0.000 0.000 0.307 27 V C -1.139 174.927 176.094 -0.047 0.000 1.051 27 V CA 0.154 62.408 62.300 -0.075 0.000 0.893 27 V CB 1.485 33.285 31.823 -0.038 0.000 0.999 27 V HN 0.970 nan 8.190 nan 0.000 0.426 28 S N 2.601 118.348 115.700 0.078 0.000 2.625 28 S HA 0.831 5.301 4.470 0.000 0.000 0.271 28 S C 0.546 175.286 174.600 0.234 0.000 1.161 28 S CA -0.048 58.238 58.200 0.144 0.000 0.820 28 S CB 1.148 64.305 63.200 -0.071 0.000 1.137 28 S HN 2.702 nan 8.310 nan 0.000 0.470 29 G N 0.483 109.358 108.800 0.125 0.000 2.198 29 G HA2 -0.170 3.790 3.960 0.000 0.000 0.260 29 G HA3 -0.170 3.790 3.960 0.000 0.000 0.260 29 G C -0.296 174.691 174.900 0.145 0.000 1.025 29 G CA 0.576 45.731 45.100 0.092 0.000 0.769 29 G HN 1.691 nan 8.290 nan 0.000 0.507 30 F N -1.273 118.739 119.950 0.105 0.000 2.507 30 F HA 0.908 5.435 4.527 0.000 0.000 0.327 30 F C -0.139 175.852 175.800 0.319 0.000 1.068 30 F CA -1.988 56.054 58.000 0.070 0.000 0.965 30 F CB 1.511 40.413 39.000 -0.164 0.000 1.192 30 F HN 0.212 nan 8.300 nan 0.000 0.476 31 H N 1.237 120.555 119.070 0.413 0.000 3.086 31 H HA 0.473 5.029 4.556 0.000 0.000 0.353 31 H C -3.053 172.566 175.328 0.485 0.000 1.134 31 H CA -1.768 54.551 56.048 0.452 0.000 1.248 31 H CB 2.763 32.654 29.762 0.215 0.000 1.878 31 H HN 0.437 nan 8.280 nan 0.000 0.527 32 P HA 0.081 nan 4.420 nan 0.000 0.275 32 P C 0.447 177.833 177.300 0.142 0.000 1.266 32 P CA -0.191 62.858 63.100 -0.085 0.000 0.793 32 P CB 0.860 32.526 31.700 -0.057 0.000 1.074 33 S N -1.962 113.576 115.700 -0.271 0.000 2.402 33 S HA -0.099 4.371 4.470 0.000 0.000 0.229 33 S C 0.836 175.438 174.600 0.005 0.000 1.021 33 S CA 0.677 58.599 58.200 -0.464 0.000 0.974 33 S CB -1.006 61.562 63.200 -1.053 0.000 0.800 33 S HN 0.436 nan 8.310 nan 0.000 0.484 34 D N 1.703 122.069 120.400 -0.056 0.000 2.402 34 D HA 0.250 4.890 4.640 0.000 0.000 0.268 34 D C -0.600 175.692 176.300 -0.013 0.000 1.294 34 D CA 0.437 54.407 54.000 -0.050 0.000 0.945 34 D CB -0.178 40.563 40.800 -0.099 0.000 1.112 34 D HN 0.485 nan 8.370 nan 0.000 0.517 35 I N 2.204 122.757 120.570 -0.028 0.000 2.894 35 I HA 0.288 4.458 4.170 0.000 0.000 0.302 35 I C -1.063 174.987 176.117 -0.112 0.000 1.188 35 I CA -0.757 60.493 61.300 -0.083 0.000 1.014 35 I CB 1.972 39.782 38.000 -0.317 0.000 1.242 35 I HN 0.122 nan 8.210 nan 0.000 0.430 36 E N 5.025 125.142 120.200 -0.140 0.000 2.199 36 E HA 0.646 4.996 4.350 0.000 0.000 0.269 36 E C -1.575 174.860 176.600 -0.274 0.000 0.899 36 E CA -0.771 55.536 56.400 -0.156 0.000 0.772 36 E CB 2.724 32.360 29.700 -0.108 0.000 1.155 36 E HN 0.282 nan 8.360 nan 0.000 0.408 37 V N 3.053 122.718 119.914 -0.415 0.000 2.612 37 V HA 0.344 4.464 4.120 0.000 0.000 0.301 37 V C -0.961 174.851 176.094 -0.470 0.000 1.059 37 V CA -0.917 60.990 62.300 -0.655 0.000 0.886 37 V CB 1.957 32.857 31.823 -1.539 0.000 1.007 37 V HN 0.665 nan 8.190 nan 0.000 0.426 38 D N 3.623 123.862 120.400 -0.267 0.000 2.527 38 D HA 0.661 5.301 4.640 0.000 0.000 0.233 38 D C -0.850 175.397 176.300 -0.088 0.000 1.063 38 D CA -0.354 53.566 54.000 -0.132 0.000 0.880 38 D CB 2.960 43.712 40.800 -0.080 0.000 1.457 38 D HN 0.306 nan 8.370 nan 0.000 0.475 39 L N 1.538 122.741 121.223 -0.034 0.000 2.322 39 L HA 0.517 4.857 4.340 0.000 0.000 0.281 39 L C -0.511 176.373 176.870 0.023 0.000 1.014 39 L CA -0.775 54.062 54.840 -0.005 0.000 0.815 39 L CB 1.278 43.330 42.059 -0.012 0.000 1.247 39 L HN 0.110 nan 8.230 nan 0.000 0.421 40 L N 3.486 124.737 121.223 0.045 0.000 2.334 40 L HA 0.584 4.924 4.340 0.000 0.000 0.273 40 L C -0.249 176.633 176.870 0.021 0.000 1.013 40 L CA -0.619 54.237 54.840 0.028 0.000 0.816 40 L CB 1.910 43.973 42.059 0.008 0.000 1.278 40 L HN 0.470 nan 8.230 nan 0.000 0.431 41 K N 2.624 122.988 120.400 -0.061 0.000 2.450 41 K HA 0.269 4.589 4.320 0.000 0.000 0.257 41 K C -0.566 175.920 176.600 -0.189 0.000 0.953 41 K CA -0.509 55.620 56.287 -0.263 0.000 0.844 41 K CB 0.844 33.247 32.500 -0.161 0.000 1.103 41 K HN 0.713 nan 8.250 nan 0.000 0.429 42 N N 2.941 121.508 118.700 -0.222 0.000 2.710 42 N HA -0.243 4.497 4.740 0.000 0.000 0.249 42 N C 0.631 176.101 175.510 -0.065 0.000 1.059 42 N CA 1.473 54.453 53.050 -0.117 0.000 0.720 42 N CB -1.372 37.056 38.487 -0.099 0.000 0.983 42 N HN 1.099 nan 8.380 nan 0.000 0.544 43 G N -1.772 106.996 108.800 -0.054 0.000 2.253 43 G HA2 -0.325 3.635 3.960 0.000 0.000 0.251 43 G HA3 -0.325 3.635 3.960 0.000 0.000 0.251 43 G C -0.087 174.798 174.900 -0.024 0.000 0.998 43 G CA 0.604 45.687 45.100 -0.028 0.000 0.621 43 G HN 0.453 nan 8.290 nan 0.000 0.524 44 E N 0.329 120.511 120.200 -0.031 0.000 2.283 44 E HA 0.441 4.791 4.350 0.000 0.000 0.267 44 E C 0.388 176.980 176.600 -0.013 0.000 1.045 44 E CA -0.816 55.572 56.400 -0.021 0.000 0.884 44 E CB 0.948 30.636 29.700 -0.020 0.000 1.106 44 E HN 0.365 nan 8.360 nan 0.000 0.408 45 R N 1.795 122.291 120.500 -0.007 0.000 2.267 45 R HA 0.230 4.570 4.340 0.000 0.000 0.319 45 R C -0.063 176.242 176.300 0.009 0.000 1.067 45 R CA -0.344 55.755 56.100 -0.001 0.000 0.936 45 R CB 0.086 30.383 30.300 -0.005 0.000 1.006 45 R HN 0.412 nan 8.270 nan 0.000 0.452 46 I N 4.734 125.316 120.570 0.021 0.000 2.556 46 I HA -0.069 4.101 4.170 0.000 0.000 0.284 46 I C 1.712 177.840 176.117 0.019 0.000 1.114 46 I CA 0.355 61.673 61.300 0.031 0.000 1.418 46 I CB 1.057 39.087 38.000 0.051 0.000 1.394 46 I HN 0.710 nan 8.210 nan 0.000 0.552 47 E N 5.647 125.856 120.200 0.015 0.000 2.431 47 E HA 0.006 4.356 4.350 0.000 0.000 0.200 47 E C 0.400 177.004 176.600 0.006 0.000 0.995 47 E CA 0.365 56.772 56.400 0.010 0.000 0.915 47 E CB 0.169 29.874 29.700 0.008 0.000 0.930 47 E HN 0.516 nan 8.360 nan 0.000 0.496 48 K N 1.826 122.227 120.400 0.001 0.000 3.127 48 K HA 0.301 4.621 4.320 0.000 0.000 0.236 48 K C -0.782 175.798 176.600 -0.033 0.000 1.271 48 K CA -0.229 56.050 56.287 -0.013 0.000 1.224 48 K CB 1.149 33.642 32.500 -0.011 0.000 1.482 48 K HN -0.087 nan 8.250 nan 0.000 0.435 49 V N 1.876 121.775 119.914 -0.025 0.000 2.461 49 V HA 0.090 4.210 4.120 0.000 0.000 0.275 49 V C 0.381 176.395 176.094 -0.134 0.000 1.047 49 V CA -0.422 61.848 62.300 -0.050 0.000 0.955 49 V CB 1.254 33.101 31.823 0.041 0.000 0.988 49 V HN 0.404 nan 8.190 nan 0.000 0.471 50 E N 3.670 123.636 120.200 -0.390 0.000 2.602 50 E HA 0.565 4.915 4.350 0.000 0.000 0.255 50 E C -0.223 175.991 176.600 -0.643 0.000 1.268 50 E CA -0.412 55.620 56.400 -0.614 0.000 1.007 50 E CB 0.747 29.968 29.700 -0.799 0.000 1.208 50 E HN 0.932 nan 8.360 nan 0.000 0.584 51 H N -2.649 116.132 119.070 -0.481 0.000 3.060 51 H HA 0.330 4.886 4.556 0.000 0.000 0.330 51 H C -1.222 174.040 175.328 -0.109 0.000 1.305 51 H CA -0.886 54.907 56.048 -0.426 0.000 1.209 51 H CB 0.582 29.724 29.762 -1.032 0.000 1.913 51 H HN 0.547 nan 8.280 nan 0.000 0.534 52 S N 1.674 117.489 115.700 0.192 0.000 2.624 52 S HA 0.103 4.573 4.470 0.000 0.000 0.263 52 S C -0.079 174.630 174.600 0.183 0.000 1.287 52 S CA -0.751 57.556 58.200 0.179 0.000 0.990 52 S CB 0.899 64.212 63.200 0.188 0.000 0.950 52 S HN 0.587 nan 8.310 nan 0.000 0.561 53 D N 0.507 120.971 120.400 0.106 0.000 2.400 53 D HA 0.109 4.749 4.640 0.000 0.000 0.238 53 D C -0.006 176.312 176.300 0.031 0.000 1.157 53 D CA -0.161 53.885 54.000 0.076 0.000 0.889 53 D CB 0.329 41.153 40.800 0.040 0.000 1.199 53 D HN 0.454 nan 8.370 nan 0.000 0.436 54 L N 1.660 122.892 121.223 0.015 0.000 2.418 54 L HA 0.137 4.477 4.340 0.000 0.000 0.274 54 L C 0.132 176.967 176.870 -0.057 0.000 1.135 54 L CA 0.838 55.665 54.840 -0.022 0.000 0.870 54 L CB 0.560 42.608 42.059 -0.018 0.000 1.154 54 L HN 0.217 nan 8.230 nan 0.000 0.462 55 S N 3.855 119.409 115.700 -0.244 0.000 2.740 55 S HA 0.885 5.355 4.470 0.000 0.000 0.300 55 S C -1.113 173.271 174.600 -0.360 0.000 1.147 55 S CA -0.527 57.425 58.200 -0.414 0.000 0.871 55 S CB 0.984 63.818 63.200 -0.609 0.000 1.173 55 S HN 0.485 nan 8.310 nan 0.000 0.510 56 F N -0.733 119.100 119.950 -0.194 0.000 2.645 56 F HA 0.802 5.329 4.527 0.000 0.000 0.310 56 F C -0.205 175.681 175.800 0.144 0.000 1.102 56 F CA -0.951 57.008 58.000 -0.069 0.000 0.952 56 F CB 0.785 39.640 39.000 -0.243 0.000 1.326 56 F HN 0.378 nan 8.300 nan 0.000 0.456 57 S N 0.708 116.624 115.700 0.359 0.000 2.661 57 S HA 0.208 4.678 4.470 0.000 0.000 0.265 57 S C 1.129 175.736 174.600 0.012 0.000 1.225 57 S CA -0.646 57.651 58.200 0.162 0.000 0.986 57 S CB 1.116 64.375 63.200 0.099 0.000 1.008 57 S HN 0.827 nan 8.310 nan 0.000 0.565 58 K N 1.016 121.351 120.400 -0.107 0.000 2.280 58 K HA -0.148 4.172 4.320 0.000 0.000 0.202 58 K C 0.686 176.996 176.600 -0.484 0.000 1.047 58 K CA 1.601 57.728 56.287 -0.265 0.000 0.942 58 K CB -0.211 32.178 32.500 -0.184 0.000 0.739 58 K HN 0.706 nan 8.250 nan 0.000 0.457 59 D N -2.019 118.186 120.400 -0.326 0.000 2.342 59 D HA -0.085 4.555 4.640 0.000 0.000 0.221 59 D C -0.223 175.970 176.300 -0.178 0.000 1.101 59 D CA -0.113 53.724 54.000 -0.273 0.000 0.837 59 D CB -0.330 40.417 40.800 -0.089 0.000 0.938 59 D HN 0.428 nan 8.370 nan 0.000 0.508 60 W N 0.664 121.886 121.300 -0.130 0.000 1.619 60 W HA -0.268 4.392 4.660 -0.000 0.000 0.250 60 W C 0.440 176.647 176.519 -0.521 0.000 1.014 60 W CA 0.380 57.489 57.345 -0.394 0.000 0.427 60 W CB -2.396 26.800 29.460 -0.440 0.000 2.027 60 W HN 0.124 nan 8.180 nan 0.000 1.216 61 S N 0.848 116.461 115.700 -0.145 0.000 2.576 61 S HA 0.567 5.037 4.470 0.000 0.000 0.276 61 S C -0.288 174.102 174.600 -0.350 0.000 1.339 61 S CA -0.545 57.519 58.200 -0.226 0.000 1.039 61 S CB 0.760 63.926 63.200 -0.057 0.000 0.902 61 S HN 0.066 nan 8.310 nan 0.000 0.516 62 F N 1.653 121.405 119.950 -0.330 0.000 2.375 62 F HA 0.491 5.018 4.527 0.000 0.000 0.333 62 F C 0.250 175.753 175.800 -0.495 0.000 1.104 62 F CA -0.825 56.889 58.000 -0.477 0.000 1.149 62 F CB 0.608 39.135 39.000 -0.787 0.000 1.190 62 F HN 0.710 nan 8.300 nan 0.000 0.533 63 Y N 0.528 120.842 120.300 0.022 0.000 2.499 63 Y HA 0.874 5.424 4.550 0.000 0.000 0.347 63 Y C -1.735 174.272 175.900 0.179 0.000 0.987 63 Y CA -1.792 56.337 58.100 0.049 0.000 1.044 63 Y CB 1.189 39.680 38.460 0.051 0.000 1.245 63 Y HN 0.475 nan 8.280 nan 0.000 0.461 64 L N 4.038 125.460 121.223 0.332 0.000 2.466 64 L HA 0.533 4.873 4.340 0.000 0.000 0.258 64 L C -1.636 175.462 176.870 0.380 0.000 0.973 64 L CA -1.099 53.928 54.840 0.311 0.000 0.826 64 L CB 2.722 44.965 42.059 0.306 0.000 1.372 64 L HN 0.792 nan 8.230 nan 0.000 0.409 65 L N 1.783 123.238 121.223 0.387 0.000 2.333 65 L HA 0.575 4.915 4.340 0.000 0.000 0.280 65 L C -1.514 175.558 176.870 0.337 0.000 1.004 65 L CA 0.040 55.167 54.840 0.479 0.000 0.820 65 L CB 1.230 43.567 42.059 0.463 0.000 1.247 65 L HN 0.289 nan 8.230 nan 0.000 0.416 66 Y N 5.099 125.588 120.300 0.314 0.000 2.387 66 Y HA 0.651 5.201 4.550 -0.000 0.000 0.336 66 Y C -0.675 175.386 175.900 0.268 0.000 1.067 66 Y CA -0.182 58.065 58.100 0.244 0.000 1.114 66 Y CB 1.561 40.087 38.460 0.109 0.000 1.208 66 Y HN 0.595 nan 8.280 nan 0.000 0.458 67 Y N -1.047 119.347 120.300 0.157 0.000 2.592 67 Y HA 0.736 5.286 4.550 -0.000 0.000 0.334 67 Y C -1.008 174.962 175.900 0.117 0.000 1.136 67 Y CA -1.115 57.038 58.100 0.089 0.000 1.042 67 Y CB 1.838 40.348 38.460 0.083 0.000 1.325 67 Y HN 0.527 nan 8.280 nan 0.000 0.457 68 T N 0.940 115.599 114.554 0.175 0.000 2.900 68 T HA 0.338 4.688 4.350 0.000 0.000 0.303 68 T C -1.139 173.503 174.700 -0.097 0.000 1.142 68 T CA -0.563 61.570 62.100 0.054 0.000 1.007 68 T CB 1.714 70.561 68.868 -0.035 0.000 1.156 68 T HN 0.843 nan 8.240 nan 0.000 0.490 69 E N 1.320 121.361 120.200 -0.265 0.000 2.436 69 E HA 0.475 4.825 4.350 0.000 0.000 0.262 69 E C -0.670 175.827 176.600 -0.170 0.000 1.063 69 E CA 0.619 56.689 56.400 -0.551 0.000 0.944 69 E CB 0.241 29.750 29.700 -0.320 0.000 0.950 69 E HN 0.482 nan 8.360 nan 0.000 0.444 70 F N -0.852 118.833 119.950 -0.443 0.000 2.843 70 F HA 0.376 4.903 4.527 0.000 0.000 0.323 70 F C -1.741 173.879 175.800 -0.300 0.000 1.142 70 F CA -0.795 57.003 58.000 -0.336 0.000 0.925 70 F CB 0.994 39.719 39.000 -0.458 0.000 1.277 70 F HN 0.193 nan 8.300 nan 0.000 0.446 71 T N 4.089 118.278 114.554 -0.608 0.000 3.038 71 T HA 0.488 4.838 4.350 0.000 0.000 0.344 71 T C -2.919 171.524 174.700 -0.429 0.000 1.054 71 T CA -1.031 60.723 62.100 -0.577 0.000 1.092 71 T CB 1.199 69.917 68.868 -0.250 0.000 1.031 71 T HN 0.451 nan 8.240 nan 0.000 0.482 72 P HA 0.401 nan 4.420 nan 0.000 0.275 72 P C -0.164 177.160 177.300 0.039 0.000 1.228 72 P CA -0.270 62.743 63.100 -0.146 0.000 0.786 72 P CB 0.607 32.252 31.700 -0.092 0.000 0.927 73 T N -2.936 111.725 114.554 0.179 0.000 2.901 73 T HA 0.292 4.642 4.350 0.000 0.000 0.293 73 T C 1.069 175.859 174.700 0.150 0.000 1.084 73 T CA -0.710 61.463 62.100 0.123 0.000 1.008 73 T CB 1.527 70.459 68.868 0.105 0.000 1.170 73 T HN 0.436 nan 8.240 nan 0.000 0.509 74 E N 0.796 121.055 120.200 0.099 0.000 2.169 74 E HA -0.286 4.064 4.350 0.000 0.000 0.202 74 E C 1.728 178.387 176.600 0.098 0.000 1.016 74 E CA 1.780 58.232 56.400 0.087 0.000 0.817 74 E CB 0.009 29.742 29.700 0.055 0.000 0.736 74 E HN 0.653 nan 8.360 nan 0.000 0.462 75 K N 0.095 120.552 120.400 0.096 0.000 2.262 75 K HA -0.001 4.319 4.320 0.000 0.000 0.200 75 K C -0.192 176.458 176.600 0.083 0.000 1.058 75 K CA 0.245 56.576 56.287 0.074 0.000 0.974 75 K CB 0.294 32.823 32.500 0.048 0.000 0.910 75 K HN 0.076 nan 8.250 nan 0.000 0.484 76 D N 3.081 123.545 120.400 0.107 0.000 2.417 76 D HA 0.003 4.643 4.640 0.000 0.000 0.250 76 D C -0.599 175.745 176.300 0.073 0.000 1.166 76 D CA 0.630 54.649 54.000 0.032 0.000 0.881 76 D CB 1.071 41.874 40.800 0.004 0.000 1.164 76 D HN 0.209 nan 8.370 nan 0.000 0.467 77 E N 1.654 121.831 120.200 -0.038 0.000 2.259 77 E HA 0.268 4.618 4.350 0.000 0.000 0.281 77 E C -0.674 175.859 176.600 -0.111 0.000 1.027 77 E CA -0.334 56.099 56.400 0.054 0.000 0.838 77 E CB 0.907 30.631 29.700 0.040 0.000 1.066 77 E HN 0.355 nan 8.360 nan 0.000 0.401 78 Y N 0.732 121.208 120.300 0.293 0.000 2.528 78 Y HA 0.717 5.267 4.550 -0.000 0.000 0.335 78 Y C 0.209 176.229 175.900 0.201 0.000 1.093 78 Y CA -0.900 57.322 58.100 0.203 0.000 1.134 78 Y CB 1.978 40.508 38.460 0.116 0.000 1.253 78 Y HN 0.569 nan 8.280 nan 0.000 0.478 79 A N 0.180 123.154 122.820 0.256 0.000 2.594 79 A HA 0.655 4.975 4.320 0.000 0.000 0.291 79 A C -1.862 175.788 177.584 0.109 0.000 1.105 79 A CA -0.716 51.424 52.037 0.172 0.000 0.694 79 A CB 1.093 20.154 19.000 0.100 0.000 1.291 79 A HN 0.824 nan 8.150 nan 0.000 0.410 80 c N 0.608 119.259 118.600 0.086 0.000 2.382 80 c HA 0.877 5.447 4.570 0.000 0.000 0.327 80 c C 0.107 174.197 174.090 -0.001 0.000 1.250 80 c CA -0.440 55.907 56.329 0.030 0.000 1.707 80 c CB 0.428 42.965 42.510 0.044 0.000 2.272 80 c HN 1.003 nan 8.230 nan 0.000 0.506 81 R N 4.240 124.713 120.500 -0.046 0.000 2.513 81 R HA 0.843 5.183 4.340 0.000 0.000 0.301 81 R C -2.103 174.129 176.300 -0.113 0.000 0.968 81 R CA -0.389 55.675 56.100 -0.059 0.000 0.872 81 R CB 1.386 31.660 30.300 -0.043 0.000 1.177 81 R HN 0.524 nan 8.270 nan 0.000 0.444 82 V N 4.095 123.948 119.914 -0.102 0.000 2.709 82 V HA 0.544 4.664 4.120 0.000 0.000 0.308 82 V C -0.832 175.204 176.094 -0.097 0.000 1.062 82 V CA -0.874 61.341 62.300 -0.141 0.000 0.901 82 V CB 1.928 33.665 31.823 -0.143 0.000 1.003 82 V HN 0.962 nan 8.190 nan 0.000 0.425 83 N N 2.201 120.842 118.700 -0.098 0.000 2.396 83 N HA 0.526 5.266 4.740 0.000 0.000 0.275 83 N C -1.946 173.565 175.510 0.001 0.000 1.218 83 N CA -0.422 52.603 53.050 -0.042 0.000 0.812 83 N CB 2.493 40.953 38.487 -0.044 0.000 1.592 83 N HN 0.942 nan 8.380 nan 0.000 0.480 84 H N 1.583 120.595 119.070 -0.097 0.000 3.024 84 H HA 0.095 4.651 4.556 0.000 0.000 0.324 84 H C 0.429 175.733 175.328 -0.040 0.000 1.347 84 H CA -0.347 55.647 56.048 -0.090 0.000 1.182 84 H CB 1.507 31.195 29.762 -0.122 0.000 1.889 84 H HN 0.252 nan 8.280 nan 0.000 0.528 85 V N 1.621 121.255 119.914 -0.467 0.000 2.317 85 V HA -0.291 3.829 4.120 0.000 0.000 0.251 85 V C 2.548 178.648 176.094 0.010 0.000 1.065 85 V CA 2.807 64.976 62.300 -0.218 0.000 1.049 85 V CB -1.620 30.038 31.823 -0.274 0.000 0.651 85 V HN 0.885 nan 8.190 nan 0.000 0.450 86 T N -1.655 113.042 114.554 0.238 0.000 2.977 86 T HA 0.026 4.376 4.350 0.000 0.000 0.271 86 T C 0.559 175.333 174.700 0.124 0.000 1.105 86 T CA 0.680 62.906 62.100 0.211 0.000 1.116 86 T CB -0.614 68.410 68.868 0.261 0.000 0.878 86 T HN 0.374 nan 8.240 nan 0.000 0.509 87 L N 1.983 123.273 121.223 0.111 0.000 2.309 87 L HA 0.418 4.758 4.340 0.000 0.000 0.282 87 L C 1.480 178.368 176.870 0.030 0.000 1.036 87 L CA -0.717 54.158 54.840 0.059 0.000 0.806 87 L CB 1.831 43.920 42.059 0.050 0.000 1.220 87 L HN 0.107 nan 8.230 nan 0.000 0.429 88 S N 0.964 116.676 115.700 0.021 0.000 2.406 88 S HA 0.087 4.557 4.470 0.000 0.000 0.224 88 S C 0.490 175.092 174.600 0.004 0.000 1.030 88 S CA 0.127 58.333 58.200 0.011 0.000 0.958 88 S CB 0.074 63.281 63.200 0.011 0.000 0.811 88 S HN 0.652 nan 8.310 nan 0.000 0.489 89 Q N 1.063 120.865 119.800 0.004 0.000 2.379 89 Q HA 0.454 4.794 4.340 0.000 0.000 0.278 89 Q C -3.149 172.848 176.000 -0.004 0.000 1.068 89 Q CA -2.372 53.430 55.803 -0.002 0.000 0.816 89 Q CB 1.342 30.079 28.738 -0.003 0.000 1.387 89 Q HN 0.088 nan 8.270 nan 0.000 0.413 90 P HA -0.100 nan 4.420 nan 0.000 0.265 90 P C -0.535 176.756 177.300 -0.015 0.000 1.167 90 P CA 0.502 63.590 63.100 -0.021 0.000 0.760 90 P CB 0.708 32.391 31.700 -0.029 0.000 0.783 91 K N 2.612 123.000 120.400 -0.020 0.000 2.201 91 K HA 0.396 4.716 4.320 0.000 0.000 0.278 91 K C -0.394 176.200 176.600 -0.009 0.000 1.027 91 K CA -0.716 55.565 56.287 -0.011 0.000 0.909 91 K CB 0.340 32.834 32.500 -0.011 0.000 1.062 91 K HN 0.296 nan 8.250 nan 0.000 0.465 92 I N 4.017 124.589 120.570 0.004 0.000 2.354 92 I HA 0.179 4.349 4.170 0.000 0.000 0.292 92 I C -0.909 175.228 176.117 0.032 0.000 0.989 92 I CA -0.564 60.745 61.300 0.015 0.000 1.188 92 I CB 1.963 39.972 38.000 0.016 0.000 1.342 92 I HN 0.233 nan 8.210 nan 0.000 0.457 93 V N 6.839 126.782 119.914 0.049 0.000 2.350 93 V HA 0.323 4.443 4.120 0.000 0.000 0.285 93 V C 0.314 176.475 176.094 0.111 0.000 1.014 93 V CA -1.100 61.244 62.300 0.074 0.000 0.831 93 V CB 1.292 33.164 31.823 0.081 0.000 1.000 93 V HN 0.519 nan 8.190 nan 0.000 0.433 94 K N 3.253 123.715 120.400 0.104 0.000 2.484 94 K HA -0.055 4.265 4.320 0.000 0.000 0.280 94 K C -0.208 176.518 176.600 0.210 0.000 1.013 94 K CA -0.156 56.213 56.287 0.137 0.000 1.029 94 K CB 0.439 32.990 32.500 0.085 0.000 0.902 94 K HN 0.703 nan 8.250 nan 0.000 0.481 95 W N 5.013 126.377 121.300 0.106 0.000 2.397 95 W HA -0.042 4.618 4.660 0.000 0.000 0.327 95 W C -0.175 176.419 176.519 0.124 0.000 1.421 95 W CA -0.085 57.333 57.345 0.123 0.000 1.288 95 W CB 0.127 29.674 29.460 0.145 0.000 1.312 95 W HN 0.417 nan 8.180 nan 0.000 0.559 96 D N 6.082 126.274 120.400 -0.346 0.000 2.462 96 D HA 0.163 4.803 4.640 0.000 0.000 0.245 96 D C 1.239 177.090 176.300 -0.749 0.000 1.122 96 D CA -0.514 53.171 54.000 -0.525 0.000 0.864 96 D CB 0.939 41.611 40.800 -0.213 0.000 1.098 96 D HN 0.583 nan 8.370 nan 0.000 0.541 97 R N 2.710 122.527 120.500 -1.139 0.000 2.132 97 R HA -0.188 4.152 4.340 0.000 0.000 0.233 97 R C 0.144 176.287 176.300 -0.262 0.000 1.125 97 R CA 1.697 57.349 56.100 -0.747 0.000 0.914 97 R CB -0.054 29.883 30.300 -0.607 0.000 0.845 97 R HN 0.363 nan 8.270 nan 0.000 0.431 98 D N 0.639 120.911 120.400 -0.214 0.000 2.395 98 D HA 0.020 4.660 4.640 0.000 0.000 0.250 98 D C 0.380 176.636 176.300 -0.074 0.000 1.203 98 D CA 0.266 54.206 54.000 -0.100 0.000 0.872 98 D CB -0.056 40.697 40.800 -0.078 0.000 0.941 98 D HN 0.213 nan 8.370 nan 0.000 0.504 99 M N 0.000 119.554 119.600 -0.077 0.000 2.572 99 M HA 0.000 4.480 4.480 0.000 0.000 0.227 99 M CA 0.000 55.277 55.300 -0.039 0.000 0.988 99 M CB 0.000 32.587 32.600 -0.022 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411