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 2d31_1_E DATA FIRST_RESID 1 DATA SEQUENCE IQRTPKIQVY SRHPAENGKS NFLNcYVSGF HPSDIEVDLL KNGERIEKVE DATA SEQUENCE HSDLSFSKDW SFYLLYYTEF TPTEKDEYAc RVNHVTLSQP KIVKWDRDM 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 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.100 176.117 -0.029 0.000 1.063 1 I CA 0.000 61.255 61.300 -0.075 0.000 1.566 1 I CB 0.000 37.984 38.000 -0.027 0.000 1.214 2 Q N 2.571 122.389 119.800 0.029 0.000 2.263 2 Q HA 0.536 4.876 4.340 -0.000 0.000 0.266 2 Q C -1.390 174.674 176.000 0.107 0.000 1.002 2 Q CA -0.582 55.289 55.803 0.114 0.000 0.790 2 Q CB 2.737 31.547 28.738 0.120 0.000 1.272 2 Q HN 0.211 nan 8.270 nan 0.000 0.435 3 R N 1.088 121.681 120.500 0.154 0.000 2.532 3 R HA 0.485 4.825 4.340 -0.000 0.000 0.297 3 R C -0.646 175.677 176.300 0.038 0.000 0.984 3 R CA -0.720 55.446 56.100 0.110 0.000 0.884 3 R CB 1.770 32.157 30.300 0.145 0.000 1.182 3 R HN 0.344 nan 8.270 nan 0.000 0.442 4 T N 4.937 119.484 114.554 -0.012 0.000 2.901 4 T HA 0.154 4.504 4.350 -0.000 0.000 0.301 4 T C -2.018 172.676 174.700 -0.009 0.000 1.012 4 T CA -1.050 60.987 62.100 -0.104 0.000 1.135 4 T CB 0.495 69.339 68.868 -0.039 0.000 0.936 4 T HN 0.343 nan 8.240 nan 0.000 0.539 5 P HA 0.049 nan 4.420 nan 0.000 0.264 5 P C -0.712 176.648 177.300 0.099 0.000 1.183 5 P CA 0.015 63.164 63.100 0.080 0.000 0.763 5 P CB 0.340 31.953 31.700 -0.145 0.000 0.807 6 K N 4.034 124.540 120.400 0.177 0.000 2.266 6 K HA 0.381 4.701 4.320 -0.000 0.000 0.274 6 K C 0.351 177.047 176.600 0.159 0.000 1.090 6 K CA -0.473 55.897 56.287 0.139 0.000 0.925 6 K CB 0.273 32.853 32.500 0.133 0.000 1.225 6 K HN 0.413 nan 8.250 nan 0.000 0.458 7 I N 1.992 122.635 120.570 0.122 0.000 2.638 7 I HA 0.075 4.245 4.170 -0.000 0.000 0.286 7 I C 0.163 176.390 176.117 0.184 0.000 1.088 7 I CA -0.123 61.261 61.300 0.141 0.000 1.397 7 I CB 0.744 38.797 38.000 0.088 0.000 1.414 7 I HN 0.535 nan 8.210 nan 0.000 0.566 8 Q N 4.328 124.291 119.800 0.271 0.000 2.280 8 Q HA 0.458 4.798 4.340 -0.000 0.000 0.259 8 Q C -1.867 174.402 176.000 0.449 0.000 0.964 8 Q CA -0.427 55.599 55.803 0.371 0.000 0.844 8 Q CB 2.755 31.727 28.738 0.390 0.000 1.334 8 Q HN 0.529 nan 8.270 nan 0.000 0.423 9 V N 6.000 126.139 119.914 0.375 0.000 2.349 9 V HA 0.664 4.784 4.120 -0.000 0.000 0.284 9 V C -1.970 174.454 176.094 0.551 0.000 1.014 9 V CA -0.129 62.346 62.300 0.291 0.000 0.826 9 V CB 0.983 32.936 31.823 0.216 0.000 1.009 9 V HN 0.824 nan 8.190 nan 0.000 0.431 10 Y N 4.187 124.642 120.300 0.259 0.000 2.625 10 Y HA 0.635 5.185 4.550 -0.000 0.000 0.338 10 Y C 0.302 176.279 175.900 0.127 0.000 1.123 10 Y CA -0.354 57.980 58.100 0.390 0.000 1.046 10 Y CB 2.185 40.934 38.460 0.481 0.000 1.299 10 Y HN 0.763 nan 8.280 nan 0.000 0.464 11 S N 2.360 117.549 115.700 -0.852 0.000 2.589 11 S HA 0.173 4.643 4.470 -0.000 0.000 0.265 11 S C 0.813 175.113 174.600 -0.499 0.000 1.342 11 S CA -0.152 57.649 58.200 -0.665 0.000 1.005 11 S CB 1.636 64.581 63.200 -0.425 0.000 0.909 11 S HN 0.882 nan 8.310 nan 0.000 0.555 12 R N 0.764 121.155 120.500 -0.182 0.000 2.062 12 R HA 0.066 4.406 4.340 -0.000 0.000 0.229 12 R C 0.014 176.110 176.300 -0.339 0.000 1.128 12 R CA 1.342 57.306 56.100 -0.226 0.000 0.960 12 R CB -0.432 29.713 30.300 -0.260 0.000 0.855 12 R HN 0.872 nan 8.270 nan 0.000 0.432 13 H N -0.535 118.533 119.070 -0.003 0.000 2.621 13 H HA 0.374 4.930 4.556 -0.000 0.000 0.360 13 H C -2.369 173.012 175.328 0.089 0.000 1.163 13 H CA -2.519 53.562 56.048 0.054 0.000 1.194 13 H CB 1.384 31.176 29.762 0.051 0.000 1.649 13 H HN 0.002 nan 8.280 nan 0.000 0.532 14 P HA -0.121 nan 4.420 nan 0.000 0.255 14 P C -0.779 176.671 177.300 0.249 0.000 1.141 14 P CA 0.436 63.716 63.100 0.299 0.000 0.767 14 P CB -0.162 31.669 31.700 0.219 0.000 0.726 15 A N 3.837 126.842 122.820 0.308 0.000 2.484 15 A HA 0.085 4.405 4.320 -0.000 0.000 0.268 15 A C 0.514 178.215 177.584 0.196 0.000 1.114 15 A CA 0.112 52.323 52.037 0.290 0.000 0.780 15 A CB -0.429 18.880 19.000 0.515 0.000 1.061 15 A HN 0.559 nan 8.150 nan 0.000 0.505 16 E N 3.845 124.114 120.200 0.114 0.000 2.186 16 E HA 0.107 4.457 4.350 -0.000 0.000 0.255 16 E C -0.659 175.968 176.600 0.044 0.000 0.881 16 E CA -0.605 55.839 56.400 0.073 0.000 0.752 16 E CB 0.354 30.078 29.700 0.041 0.000 1.176 16 E HN 0.806 nan 8.360 nan 0.000 0.421 17 N N 3.042 121.784 118.700 0.071 0.000 2.301 17 N HA -0.104 4.636 4.740 -0.000 0.000 0.267 17 N C 0.795 176.317 175.510 0.020 0.000 1.304 17 N CA 1.636 54.724 53.050 0.063 0.000 0.851 17 N CB 0.895 39.430 38.487 0.080 0.000 1.070 17 N HN 0.940 nan 8.380 nan 0.000 0.483 18 G N 2.212 111.008 108.800 -0.006 0.000 2.399 18 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.216 18 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.216 18 G C 0.079 174.938 174.900 -0.068 0.000 1.096 18 G CA -0.190 44.894 45.100 -0.026 0.000 0.650 18 G HN 0.482 nan 8.290 nan 0.000 0.512 19 K N 1.846 122.203 120.400 -0.073 0.000 2.322 19 K HA 0.588 4.908 4.320 -0.000 0.000 0.283 19 K C 0.686 177.178 176.600 -0.181 0.000 1.042 19 K CA 0.503 56.731 56.287 -0.098 0.000 0.958 19 K CB 1.384 33.844 32.500 -0.066 0.000 0.984 19 K HN 0.293 nan 8.250 nan 0.000 0.473 20 S N 2.773 118.362 115.700 -0.185 0.000 2.558 20 S HA 0.064 4.534 4.470 -0.000 0.000 0.288 20 S C -0.032 174.428 174.600 -0.233 0.000 1.318 20 S CA -0.147 57.893 58.200 -0.267 0.000 1.056 20 S CB 0.070 63.150 63.200 -0.200 0.000 0.853 20 S HN 0.631 nan 8.310 nan 0.000 0.505 21 N N 1.330 119.810 118.700 -0.368 0.000 3.278 21 N HA 0.538 5.278 4.740 -0.000 0.000 0.307 21 N C -1.953 173.573 175.510 0.027 0.000 1.551 21 N CA -0.613 52.404 53.050 -0.054 0.000 0.794 21 N CB 0.744 39.161 38.487 -0.116 0.000 1.770 21 N HN 0.464 nan 8.380 nan 0.000 0.612 22 F N 0.748 120.758 119.950 0.099 0.000 2.508 22 F HA 0.520 5.047 4.527 -0.000 0.000 0.325 22 F C 0.167 176.013 175.800 0.076 0.000 1.090 22 F CA -0.693 57.387 58.000 0.134 0.000 0.945 22 F CB 1.423 40.426 39.000 0.004 0.000 1.156 22 F HN 0.109 nan 8.300 nan 0.000 0.463 23 L N 3.956 125.198 121.223 0.032 0.000 2.276 23 L HA 0.477 4.817 4.340 -0.000 0.000 0.286 23 L C -1.121 175.571 176.870 -0.296 0.000 1.024 23 L CA -0.259 54.259 54.840 -0.536 0.000 0.826 23 L CB 0.555 41.883 42.059 -1.220 0.000 1.211 23 L HN 0.741 nan 8.230 nan 0.000 0.422 24 N N 3.682 122.172 118.700 -0.351 0.000 2.443 24 N HA 0.395 5.135 4.740 -0.000 0.000 0.295 24 N C -1.150 173.997 175.510 -0.604 0.000 1.076 24 N CA -0.542 52.245 53.050 -0.439 0.000 0.919 24 N CB 2.266 40.372 38.487 -0.635 0.000 1.176 24 N HN 0.416 nan 8.380 nan 0.000 0.487 25 c N 3.272 121.609 118.600 -0.439 0.000 2.346 25 c HA 0.478 5.048 4.570 -0.000 0.000 0.326 25 c C -1.377 172.637 174.090 -0.126 0.000 1.224 25 c CA -0.776 55.381 56.329 -0.287 0.000 1.408 25 c CB -1.123 41.343 42.510 -0.073 0.000 2.089 25 c HN 0.843 nan 8.230 nan 0.000 0.456 26 Y N 6.021 126.439 120.300 0.197 0.000 2.842 26 Y HA 0.463 5.013 4.550 -0.000 0.000 0.334 26 Y C 0.390 176.431 175.900 0.235 0.000 1.019 26 Y CA -1.109 57.125 58.100 0.223 0.000 1.258 26 Y CB 0.208 38.766 38.460 0.163 0.000 1.106 26 Y HN 0.570 nan 8.280 nan 0.000 0.545 27 V N 0.973 121.131 119.914 0.406 0.000 2.546 27 V HA 0.890 5.010 4.120 -0.000 0.000 0.284 27 V C -0.143 176.327 176.094 0.627 0.000 1.050 27 V CA -0.028 62.485 62.300 0.354 0.000 0.981 27 V CB 1.205 33.101 31.823 0.121 0.000 0.990 27 V HN 0.749 nan 8.190 nan 0.000 0.474 28 S N 2.355 118.422 115.700 0.611 0.000 2.588 28 S HA 0.765 5.235 4.470 -0.000 0.000 0.269 28 S C 0.378 175.280 174.600 0.503 0.000 1.157 28 S CA -0.006 58.558 58.200 0.607 0.000 0.824 28 S CB 1.076 64.476 63.200 0.332 0.000 1.126 28 S HN 2.694 nan 8.310 nan 0.000 0.464 29 G N 0.793 109.760 108.800 0.278 0.000 2.246 29 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.273 29 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.273 29 G C -0.308 174.754 174.900 0.269 0.000 1.055 29 G CA 0.514 45.729 45.100 0.192 0.000 0.851 29 G HN 1.671 nan 8.290 nan 0.000 0.500 30 F N -2.111 117.982 119.950 0.239 0.000 2.557 30 F HA 0.922 5.449 4.527 -0.000 0.000 0.336 30 F C 0.104 176.195 175.800 0.485 0.000 1.058 30 F CA -1.715 56.426 58.000 0.236 0.000 0.988 30 F CB 1.522 40.614 39.000 0.152 0.000 1.275 30 F HN 0.211 nan 8.300 nan 0.000 0.488 31 H N 0.344 119.771 119.070 0.595 0.000 3.163 31 H HA 0.250 4.806 4.556 -0.000 0.000 0.298 31 H C -2.953 172.678 175.328 0.504 0.000 1.187 31 H CA -1.366 55.020 56.048 0.563 0.000 1.525 31 H CB 2.006 31.973 29.762 0.342 0.000 2.172 31 H HN 0.511 nan 8.280 nan 0.000 0.397 32 P HA 0.005 nan 4.420 nan 0.000 0.272 32 P C 0.633 177.931 177.300 -0.003 0.000 1.240 32 P CA -0.105 63.130 63.100 0.225 0.000 0.791 32 P CB 1.088 32.832 31.700 0.073 0.000 0.978 33 S N -1.026 114.306 115.700 -0.613 0.000 2.419 33 S HA -0.155 4.315 4.470 -0.000 0.000 0.233 33 S C 0.619 175.055 174.600 -0.274 0.000 1.016 33 S CA 0.720 58.331 58.200 -0.982 0.000 0.974 33 S CB -1.002 61.407 63.200 -1.319 0.000 0.786 33 S HN 0.521 nan 8.310 nan 0.000 0.492 34 D N 0.547 120.810 120.400 -0.227 0.000 2.425 34 D HA 0.596 5.236 4.640 -0.000 0.000 0.247 34 D C -0.565 175.614 176.300 -0.201 0.000 1.147 34 D CA 0.249 54.142 54.000 -0.179 0.000 0.879 34 D CB 0.409 41.100 40.800 -0.181 0.000 1.179 34 D HN 0.327 nan 8.370 nan 0.000 0.456 35 I N 1.368 121.851 120.570 -0.145 0.000 2.897 35 I HA 0.217 4.387 4.170 -0.000 0.000 0.299 35 I C -1.775 174.268 176.117 -0.123 0.000 1.527 35 I CA -0.616 60.588 61.300 -0.160 0.000 0.979 35 I CB 1.765 39.654 38.000 -0.185 0.000 1.360 35 I HN 0.480 nan 8.210 nan 0.000 0.495 36 E N 5.210 125.327 120.200 -0.140 0.000 2.302 36 E HA 0.570 4.920 4.350 -0.000 0.000 0.263 36 E C -1.820 174.652 176.600 -0.212 0.000 0.897 36 E CA -0.740 55.577 56.400 -0.140 0.000 0.809 36 E CB 2.286 31.922 29.700 -0.107 0.000 1.270 36 E HN 0.183 nan 8.360 nan 0.000 0.410 37 V N 2.577 122.276 119.914 -0.358 0.000 2.448 37 V HA 0.411 4.531 4.120 -0.000 0.000 0.295 37 V C -0.852 174.887 176.094 -0.592 0.000 1.025 37 V CA -0.647 61.316 62.300 -0.561 0.000 0.859 37 V CB 1.773 33.039 31.823 -0.927 0.000 0.988 37 V HN 0.709 nan 8.190 nan 0.000 0.431 38 D N 3.014 123.203 120.400 -0.351 0.000 2.457 38 D HA 0.688 5.328 4.640 -0.000 0.000 0.240 38 D C -1.062 175.136 176.300 -0.170 0.000 1.041 38 D CA -0.403 53.459 54.000 -0.232 0.000 0.861 38 D CB 2.188 42.908 40.800 -0.133 0.000 1.394 38 D HN 0.273 nan 8.370 nan 0.000 0.473 39 L N 2.051 123.210 121.223 -0.108 0.000 2.272 39 L HA 0.479 4.819 4.340 -0.000 0.000 0.289 39 L C -0.910 175.946 176.870 -0.022 0.000 1.032 39 L CA -0.269 54.535 54.840 -0.060 0.000 0.810 39 L CB 0.881 42.912 42.059 -0.048 0.000 1.205 39 L HN 0.250 nan 8.230 nan 0.000 0.422 40 L N 3.527 124.748 121.223 -0.003 0.000 2.341 40 L HA 0.613 4.953 4.340 -0.000 0.000 0.278 40 L C -0.231 176.643 176.870 0.006 0.000 1.005 40 L CA -0.776 54.063 54.840 -0.002 0.000 0.818 40 L CB 1.604 43.654 42.059 -0.016 0.000 1.259 40 L HN 0.481 nan 8.230 nan 0.000 0.418 41 K N 3.041 123.416 120.400 -0.042 0.000 2.274 41 K HA 0.320 4.640 4.320 -0.000 0.000 0.262 41 K C 0.298 176.795 176.600 -0.172 0.000 0.961 41 K CA -0.464 55.695 56.287 -0.212 0.000 0.833 41 K CB 0.767 33.171 32.500 -0.161 0.000 1.102 41 K HN 0.654 nan 8.250 nan 0.000 0.436 42 N N 2.761 121.334 118.700 -0.212 0.000 2.650 42 N HA -0.293 4.447 4.740 -0.000 0.000 0.249 42 N C 0.481 175.951 175.510 -0.067 0.000 1.155 42 N CA 1.504 54.482 53.050 -0.120 0.000 0.747 42 N CB -0.556 37.865 38.487 -0.109 0.000 1.132 42 N HN 1.067 nan 8.380 nan 0.000 0.564 43 G N 0.012 108.777 108.800 -0.057 0.000 2.882 43 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.198 43 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.198 43 G C -0.310 174.572 174.900 -0.030 0.000 1.977 43 G CA 0.162 45.242 45.100 -0.034 0.000 1.541 43 G HN 0.411 nan 8.290 nan 0.000 0.567 44 E N 2.655 122.837 120.200 -0.029 0.000 2.534 44 E HA 0.200 4.550 4.350 -0.000 0.000 0.264 44 E C 1.212 177.799 176.600 -0.022 0.000 0.981 44 E CA 0.040 56.426 56.400 -0.023 0.000 0.948 44 E CB 0.301 29.989 29.700 -0.019 0.000 0.934 44 E HN 0.596 nan 8.360 nan 0.000 0.459 45 R N 2.920 123.408 120.500 -0.020 0.000 2.774 45 R HA 0.228 4.568 4.340 -0.000 0.000 0.269 45 R C 0.291 176.587 176.300 -0.008 0.000 1.068 45 R CA -0.181 55.908 56.100 -0.019 0.000 1.180 45 R CB -0.106 30.180 30.300 -0.025 0.000 1.077 45 R HN 0.473 nan 8.270 nan 0.000 0.513 46 I N -1.921 118.648 120.570 -0.003 0.000 2.439 46 I HA 0.281 4.451 4.170 -0.000 0.000 0.283 46 I C 0.495 176.617 176.117 0.007 0.000 1.023 46 I CA -0.684 60.622 61.300 0.010 0.000 1.100 46 I CB 2.177 40.195 38.000 0.031 0.000 1.238 46 I HN 0.638 nan 8.210 nan 0.000 0.445 47 E N 5.665 125.869 120.200 0.006 0.000 2.076 47 E HA -0.098 4.252 4.350 -0.000 0.000 0.190 47 E C 0.597 177.200 176.600 0.005 0.000 0.979 47 E CA 0.798 57.202 56.400 0.007 0.000 0.807 47 E CB 0.226 29.929 29.700 0.004 0.000 0.761 47 E HN 0.803 nan 8.360 nan 0.000 0.454 48 K N 1.569 121.969 120.400 -0.000 0.000 1.964 48 K HA 0.035 4.355 4.320 -0.000 0.000 0.206 48 K C -0.026 176.559 176.600 -0.024 0.000 1.151 48 K CA 0.068 56.348 56.287 -0.011 0.000 1.269 48 K CB -1.044 31.452 32.500 -0.007 0.000 1.112 48 K HN -0.122 nan 8.250 nan 0.000 0.231 49 V N -1.884 118.010 119.914 -0.033 0.000 2.841 49 V HA 0.503 4.623 4.120 -0.000 0.000 0.310 49 V C -0.940 175.064 176.094 -0.149 0.000 1.090 49 V CA -1.065 61.193 62.300 -0.070 0.000 0.930 49 V CB 2.226 34.064 31.823 0.024 0.000 1.014 49 V HN 0.347 nan 8.190 nan 0.000 0.425 50 E N 3.361 123.329 120.200 -0.387 0.000 2.199 50 E HA 0.396 4.746 4.350 -0.000 0.000 0.265 50 E C -0.623 175.543 176.600 -0.724 0.000 0.882 50 E CA -0.416 55.679 56.400 -0.509 0.000 0.759 50 E CB 1.713 31.121 29.700 -0.487 0.000 1.148 50 E HN 1.058 nan 8.360 nan 0.000 0.412 51 H N 0.723 119.471 119.070 -0.537 0.000 2.309 51 H HA 0.304 4.860 4.556 -0.000 0.000 0.341 51 H C 0.367 175.543 175.328 -0.254 0.000 1.677 51 H CA -0.165 55.512 56.048 -0.618 0.000 1.440 51 H CB 0.889 29.978 29.762 -1.121 0.000 1.693 51 H HN 0.402 nan 8.280 nan 0.000 0.608 52 S N -0.906 114.766 115.700 -0.047 0.000 2.559 52 S HA 0.080 4.550 4.470 -0.000 0.000 0.212 52 S C -0.390 174.226 174.600 0.027 0.000 0.994 52 S CA 0.583 58.800 58.200 0.029 0.000 0.903 52 S CB -0.192 63.113 63.200 0.176 0.000 0.861 52 S HN 0.933 nan 8.310 nan 0.000 0.601 53 D N -0.246 120.297 120.400 0.238 0.000 2.855 53 D HA 0.007 4.647 4.640 -0.000 0.000 0.247 53 D C -1.262 175.100 176.300 0.104 0.000 1.066 53 D CA -0.561 53.550 54.000 0.185 0.000 0.758 53 D CB -0.306 40.539 40.800 0.077 0.000 2.338 53 D HN 0.309 nan 8.370 nan 0.000 0.460 54 L N 1.421 122.687 121.223 0.072 0.000 2.433 54 L HA 0.303 4.643 4.340 -0.000 0.000 0.275 54 L C 0.082 176.947 176.870 -0.010 0.000 1.128 54 L CA 0.789 55.649 54.840 0.034 0.000 0.875 54 L CB 0.744 42.820 42.059 0.028 0.000 1.171 54 L HN 0.610 nan 8.230 nan 0.000 0.463 55 S N 4.621 120.201 115.700 -0.200 0.000 2.704 55 S HA 0.824 5.294 4.470 -0.000 0.000 0.296 55 S C -0.905 173.493 174.600 -0.337 0.000 1.138 55 S CA -0.572 57.449 58.200 -0.298 0.000 0.875 55 S CB 1.826 64.718 63.200 -0.514 0.000 1.151 55 S HN 0.433 nan 8.310 nan 0.000 0.500 56 F N -0.211 119.540 119.950 -0.332 0.000 2.643 56 F HA 0.867 5.394 4.527 0.000 0.000 0.314 56 F C -0.414 175.376 175.800 -0.017 0.000 1.096 56 F CA -0.769 57.084 58.000 -0.245 0.000 0.953 56 F CB 0.943 39.664 39.000 -0.466 0.000 1.345 56 F HN 0.453 nan 8.300 nan 0.000 0.468 57 S N 1.059 116.805 115.700 0.077 0.000 2.718 57 S HA 0.376 4.846 4.470 -0.000 0.000 0.292 57 S C 0.841 175.324 174.600 -0.194 0.000 1.125 57 S CA -0.968 57.209 58.200 -0.040 0.000 1.013 57 S CB 1.153 64.369 63.200 0.027 0.000 1.192 57 S HN 0.639 nan 8.310 nan 0.000 0.535 58 K N 1.092 121.362 120.400 -0.217 0.000 2.074 58 K HA -0.138 4.182 4.320 -0.000 0.000 0.209 58 K C 0.205 176.549 176.600 -0.426 0.000 1.048 58 K CA 1.594 57.702 56.287 -0.300 0.000 0.926 58 K CB -0.795 31.582 32.500 -0.206 0.000 0.713 58 K HN 0.788 nan 8.250 nan 0.000 0.444 59 D N -1.494 118.732 120.400 -0.290 0.000 2.312 59 D HA 0.006 4.646 4.640 -0.000 0.000 0.248 59 D C -0.378 175.796 176.300 -0.211 0.000 1.086 59 D CA -0.530 53.290 54.000 -0.300 0.000 0.948 59 D CB 0.114 40.861 40.800 -0.088 0.000 1.162 59 D HN -0.010 nan 8.370 nan 0.000 0.446 60 W N 1.327 122.660 121.300 0.055 0.000 1.670 60 W HA 0.209 4.869 4.660 0.000 0.000 0.472 60 W C 0.139 176.567 176.519 -0.152 0.000 0.610 60 W CA -0.590 56.758 57.345 0.005 0.000 2.501 60 W CB -0.652 28.774 29.460 -0.056 0.000 0.976 60 W HN 0.313 nan 8.180 nan 0.000 0.424 61 S N -0.438 115.268 115.700 0.011 0.000 2.473 61 S HA 0.633 5.103 4.470 -0.000 0.000 0.307 61 S C -0.602 173.827 174.600 -0.285 0.000 1.094 61 S CA -1.008 57.111 58.200 -0.135 0.000 1.070 61 S CB 0.833 64.052 63.200 0.032 0.000 1.019 61 S HN 0.059 nan 8.310 nan 0.000 0.480 62 F N 2.631 122.364 119.950 -0.362 0.000 2.389 62 F HA 0.542 5.069 4.527 -0.000 0.000 0.337 62 F C 0.265 175.484 175.800 -0.970 0.000 1.112 62 F CA -0.473 57.141 58.000 -0.644 0.000 1.192 62 F CB 0.613 39.121 39.000 -0.820 0.000 1.185 62 F HN 0.784 nan 8.300 nan 0.000 0.552 63 Y N 0.663 120.860 120.300 -0.170 0.000 2.562 63 Y HA 0.858 5.408 4.550 0.000 0.000 0.345 63 Y C -1.986 174.134 175.900 0.366 0.000 1.045 63 Y CA -1.864 56.339 58.100 0.172 0.000 1.028 63 Y CB 1.234 39.783 38.460 0.147 0.000 1.297 63 Y HN 0.579 nan 8.280 nan 0.000 0.463 64 L N 2.824 124.468 121.223 0.702 0.000 2.540 64 L HA 0.598 4.938 4.340 -0.000 0.000 0.256 64 L C -1.998 175.171 176.870 0.498 0.000 1.001 64 L CA -1.211 53.932 54.840 0.505 0.000 0.843 64 L CB 2.740 45.078 42.059 0.465 0.000 1.436 64 L HN 0.772 nan 8.230 nan 0.000 0.410 65 L N 2.008 123.450 121.223 0.366 0.000 2.406 65 L HA 0.506 4.846 4.340 -0.000 0.000 0.270 65 L C -1.544 175.478 176.870 0.254 0.000 0.982 65 L CA -0.068 54.977 54.840 0.342 0.000 0.843 65 L CB 1.087 43.350 42.059 0.340 0.000 1.225 65 L HN 0.266 nan 8.230 nan 0.000 0.412 66 Y N 5.172 125.574 120.300 0.170 0.000 2.310 66 Y HA 0.612 5.162 4.550 -0.000 0.000 0.326 66 Y C -0.260 175.706 175.900 0.111 0.000 1.151 66 Y CA 0.087 58.246 58.100 0.098 0.000 1.195 66 Y CB 1.296 39.771 38.460 0.025 0.000 1.210 66 Y HN 0.614 nan 8.280 nan 0.000 0.483 67 Y N -1.687 118.675 120.300 0.104 0.000 2.655 67 Y HA 0.852 5.402 4.550 0.000 0.000 0.336 67 Y C -1.185 174.731 175.900 0.027 0.000 1.154 67 Y CA -1.271 56.848 58.100 0.031 0.000 1.055 67 Y CB 1.632 40.129 38.460 0.063 0.000 1.295 67 Y HN 0.425 nan 8.280 nan 0.000 0.465 68 T N 1.166 115.827 114.554 0.178 0.000 2.956 68 T HA 0.209 4.559 4.350 -0.000 0.000 0.312 68 T C -1.670 173.041 174.700 0.019 0.000 1.151 68 T CA -0.821 61.307 62.100 0.048 0.000 1.024 68 T CB 1.953 70.795 68.868 -0.043 0.000 1.140 68 T HN 0.738 nan 8.240 nan 0.000 0.473 69 E N 2.966 123.087 120.200 -0.132 0.000 2.129 69 E HA 0.463 4.813 4.350 -0.000 0.000 0.283 69 E C -1.029 175.489 176.600 -0.136 0.000 1.080 69 E CA -0.344 55.816 56.400 -0.399 0.000 0.867 69 E CB 0.322 29.719 29.700 -0.505 0.000 1.056 69 E HN 0.515 nan 8.360 nan 0.000 0.404 70 F N 1.297 121.035 119.950 -0.353 0.000 2.599 70 F HA 0.536 5.063 4.527 0.000 0.000 0.311 70 F C -0.838 174.822 175.800 -0.234 0.000 1.076 70 F CA -0.959 56.877 58.000 -0.275 0.000 0.937 70 F CB 1.818 40.562 39.000 -0.426 0.000 1.282 70 F HN 0.115 nan 8.300 nan 0.000 0.460 71 T N 2.672 116.898 114.554 -0.547 0.000 2.791 71 T HA 0.584 4.934 4.350 -0.000 0.000 0.288 71 T C -2.870 171.606 174.700 -0.374 0.000 0.999 71 T CA -2.134 59.584 62.100 -0.635 0.000 0.952 71 T CB 1.347 70.040 68.868 -0.292 0.000 0.938 71 T HN 0.606 nan 8.240 nan 0.000 0.444 72 P HA 0.375 nan 4.420 nan 0.000 0.274 72 P C -0.313 177.102 177.300 0.192 0.000 1.231 72 P CA -0.072 63.128 63.100 0.166 0.000 0.790 72 P CB 0.959 32.846 31.700 0.312 0.000 0.951 73 T N -2.721 112.019 114.554 0.309 0.000 2.865 73 T HA 0.268 4.618 4.350 -0.000 0.000 0.294 73 T C 1.040 175.868 174.700 0.214 0.000 1.119 73 T CA -0.647 61.575 62.100 0.202 0.000 1.007 73 T CB 1.422 70.390 68.868 0.167 0.000 1.225 73 T HN 0.409 nan 8.240 nan 0.000 0.515 74 E N 1.435 121.718 120.200 0.138 0.000 2.204 74 E HA -0.174 4.176 4.350 -0.000 0.000 0.194 74 E C 1.217 177.877 176.600 0.101 0.000 0.989 74 E CA 1.387 57.853 56.400 0.110 0.000 0.824 74 E CB -0.271 29.473 29.700 0.072 0.000 0.756 74 E HN 0.899 nan 8.360 nan 0.000 0.477 75 K N -0.132 120.327 120.400 0.099 0.000 2.399 75 K HA 0.193 4.513 4.320 -0.000 0.000 0.196 75 K C 0.283 176.919 176.600 0.059 0.000 1.103 75 K CA -0.194 56.133 56.287 0.066 0.000 0.986 75 K CB 0.361 32.888 32.500 0.045 0.000 0.952 75 K HN -0.194 nan 8.250 nan 0.000 0.541 76 D N 2.587 123.038 120.400 0.087 0.000 2.414 76 D HA 0.093 4.733 4.640 -0.000 0.000 0.242 76 D C -0.678 175.613 176.300 -0.016 0.000 1.129 76 D CA 0.398 54.395 54.000 -0.005 0.000 0.885 76 D CB 1.001 41.806 40.800 0.009 0.000 1.198 76 D HN 0.199 nan 8.370 nan 0.000 0.437 77 E N 1.265 121.358 120.200 -0.178 0.000 2.176 77 E HA 0.281 4.631 4.350 -0.000 0.000 0.267 77 E C -0.937 175.539 176.600 -0.205 0.000 0.893 77 E CA -0.667 55.697 56.400 -0.060 0.000 0.761 77 E CB 1.313 31.017 29.700 0.006 0.000 1.133 77 E HN 0.323 nan 8.360 nan 0.000 0.409 78 Y N 0.828 121.277 120.300 0.248 0.000 2.409 78 Y HA 0.678 5.228 4.550 -0.000 0.000 0.339 78 Y C 0.115 176.106 175.900 0.152 0.000 1.033 78 Y CA -0.738 57.431 58.100 0.115 0.000 1.094 78 Y CB 2.147 40.544 38.460 -0.104 0.000 1.210 78 Y HN 0.529 nan 8.280 nan 0.000 0.456 79 A N 1.195 124.128 122.820 0.189 0.000 2.574 79 A HA 0.599 4.919 4.320 -0.000 0.000 0.297 79 A C -1.669 175.948 177.584 0.054 0.000 1.062 79 A CA -0.733 51.384 52.037 0.133 0.000 0.686 79 A CB 0.964 20.017 19.000 0.088 0.000 1.285 79 A HN 0.847 nan 8.150 nan 0.000 0.403 80 c N 1.486 120.111 118.600 0.041 0.000 2.350 80 c HA 0.826 5.396 4.570 -0.000 0.000 0.348 80 c C 0.363 174.435 174.090 -0.030 0.000 1.260 80 c CA -0.312 56.006 56.329 -0.018 0.000 1.966 80 c CB 0.101 42.605 42.510 -0.011 0.000 2.380 80 c HN 0.918 nan 8.230 nan 0.000 0.535 81 R N 4.027 124.482 120.500 -0.075 0.000 2.599 81 R HA 0.830 5.170 4.340 -0.000 0.000 0.295 81 R C -1.956 174.272 176.300 -0.119 0.000 0.963 81 R CA -0.416 55.640 56.100 -0.074 0.000 0.883 81 R CB 1.612 31.875 30.300 -0.061 0.000 1.171 81 R HN 0.600 nan 8.270 nan 0.000 0.450 82 V N 3.578 123.436 119.914 -0.093 0.000 2.733 82 V HA 0.374 4.494 4.120 -0.000 0.000 0.306 82 V C -1.181 174.870 176.094 -0.071 0.000 1.084 82 V CA -0.891 61.342 62.300 -0.111 0.000 0.905 82 V CB 2.103 33.867 31.823 -0.099 0.000 1.010 82 V HN 0.898 nan 8.190 nan 0.000 0.424 83 N N 2.397 121.051 118.700 -0.077 0.000 2.346 83 N HA 0.483 5.223 4.740 -0.000 0.000 0.289 83 N C -1.055 174.445 175.510 -0.016 0.000 1.027 83 N CA -0.518 52.510 53.050 -0.036 0.000 0.864 83 N CB 1.268 39.727 38.487 -0.046 0.000 1.370 83 N HN 0.848 nan 8.380 nan 0.000 0.481 84 H N 2.512 121.542 119.070 -0.067 0.000 2.754 84 H HA 0.296 4.852 4.556 -0.000 0.000 0.352 84 H C 0.390 175.711 175.328 -0.012 0.000 1.213 84 H CA -0.621 55.400 56.048 -0.045 0.000 1.244 84 H CB 2.038 31.783 29.762 -0.028 0.000 1.843 84 H HN 0.361 nan 8.280 nan 0.000 0.587 85 V N 1.266 121.135 119.914 -0.075 0.000 2.453 85 V HA -0.164 3.956 4.120 -0.000 0.000 0.247 85 V C 2.243 178.438 176.094 0.170 0.000 1.048 85 V CA 2.597 64.918 62.300 0.034 0.000 1.049 85 V CB -0.463 31.352 31.823 -0.015 0.000 0.672 85 V HN 0.895 nan 8.190 nan 0.000 0.457 86 T N 0.066 114.841 114.554 0.368 0.000 3.098 86 T HA 0.042 4.392 4.350 -0.000 0.000 0.266 86 T C 0.615 175.385 174.700 0.116 0.000 1.145 86 T CA 0.301 62.523 62.100 0.204 0.000 1.092 86 T CB -0.560 68.398 68.868 0.150 0.000 0.908 86 T HN 0.361 nan 8.240 nan 0.000 0.526 87 L N 1.844 123.138 121.223 0.118 0.000 2.257 87 L HA 0.331 4.671 4.340 -0.000 0.000 0.290 87 L C 1.573 178.469 176.870 0.043 0.000 1.044 87 L CA -0.682 54.197 54.840 0.066 0.000 0.810 87 L CB 1.654 43.749 42.059 0.059 0.000 1.193 87 L HN 0.092 nan 8.230 nan 0.000 0.425 88 S N 1.693 117.413 115.700 0.033 0.000 2.402 88 S HA -0.184 4.286 4.470 -0.000 0.000 0.233 88 S C 0.582 175.190 174.600 0.015 0.000 1.030 88 S CA 1.126 59.339 58.200 0.022 0.000 1.003 88 S CB -0.208 63.003 63.200 0.019 0.000 0.813 88 S HN 0.753 nan 8.310 nan 0.000 0.477 89 Q N 0.418 120.226 119.800 0.013 0.000 2.352 89 Q HA 0.228 4.568 4.340 -0.000 0.000 0.270 89 Q C -3.336 172.667 176.000 0.004 0.000 1.006 89 Q CA -1.895 53.912 55.803 0.006 0.000 0.880 89 Q CB 1.595 30.336 28.738 0.005 0.000 1.392 89 Q HN -0.041 nan 8.270 nan 0.000 0.401 90 P HA -0.062 nan 4.420 nan 0.000 0.253 90 P C -0.802 176.493 177.300 -0.009 0.000 1.170 90 P CA 0.522 63.615 63.100 -0.012 0.000 0.806 90 P CB 0.040 31.727 31.700 -0.022 0.000 0.775 91 K N 4.276 124.673 120.400 -0.006 0.000 2.379 91 K HA 0.202 4.522 4.320 -0.000 0.000 0.284 91 K C -0.178 176.419 176.600 -0.006 0.000 1.044 91 K CA -0.540 55.747 56.287 -0.001 0.000 0.974 91 K CB 0.069 32.572 32.500 0.005 0.000 0.962 91 K HN 0.354 nan 8.250 nan 0.000 0.474 92 I N 5.375 125.947 120.570 0.002 0.000 2.382 92 I HA 0.221 4.391 4.170 -0.000 0.000 0.285 92 I C -1.179 174.953 176.117 0.025 0.000 1.007 92 I CA -0.726 60.578 61.300 0.006 0.000 1.142 92 I CB 1.527 39.528 38.000 0.002 0.000 1.289 92 I HN 0.361 nan 8.210 nan 0.000 0.453 93 V N 5.517 125.454 119.914 0.039 0.000 2.347 93 V HA 0.591 4.711 4.120 -0.000 0.000 0.280 93 V C 0.093 176.244 176.094 0.095 0.000 1.021 93 V CA -0.637 61.701 62.300 0.063 0.000 0.847 93 V CB 0.730 32.597 31.823 0.074 0.000 0.990 93 V HN 0.856 nan 8.190 nan 0.000 0.444 94 K N 3.693 124.150 120.400 0.095 0.000 2.382 94 K HA 0.191 4.511 4.320 -0.000 0.000 0.275 94 K C -0.482 176.241 176.600 0.206 0.000 1.009 94 K CA -0.405 55.962 56.287 0.133 0.000 0.970 94 K CB 0.737 33.287 32.500 0.084 0.000 0.934 94 K HN 0.853 nan 8.250 nan 0.000 0.479 95 W N 3.737 125.086 121.300 0.081 0.000 2.311 95 W HA 0.161 4.821 4.660 -0.000 0.000 0.310 95 W C -1.190 175.405 176.519 0.126 0.000 1.274 95 W CA -0.238 57.173 57.345 0.110 0.000 1.215 95 W CB 0.653 30.175 29.460 0.105 0.000 1.227 95 W HN 0.566 nan 8.180 nan 0.000 0.523 96 D N 5.627 125.812 120.400 -0.359 0.000 2.349 96 D HA 0.172 4.812 4.640 -0.000 0.000 0.232 96 D C 1.220 177.092 176.300 -0.713 0.000 1.071 96 D CA -0.367 53.356 54.000 -0.461 0.000 0.832 96 D CB 1.231 41.917 40.800 -0.189 0.000 1.086 96 D HN 0.503 nan 8.370 nan 0.000 0.504 97 R N 1.362 121.349 120.500 -0.855 0.000 2.276 97 R HA -0.172 4.168 4.340 -0.000 0.000 0.243 97 R C 0.124 176.365 176.300 -0.099 0.000 1.161 97 R CA 1.332 57.081 56.100 -0.585 0.000 1.007 97 R CB -0.061 30.018 30.300 -0.367 0.000 0.867 97 R HN 0.402 nan 8.270 nan 0.000 0.472 98 D N -1.718 118.576 120.400 -0.176 0.000 2.449 98 D HA 0.049 4.689 4.640 -0.000 0.000 0.210 98 D C 0.834 177.008 176.300 -0.209 0.000 1.094 98 D CA -0.095 53.823 54.000 -0.136 0.000 0.846 98 D CB 0.166 40.907 40.800 -0.099 0.000 1.003 98 D HN -0.043 nan 8.370 nan 0.000 0.504 99 M N 0.000 119.474 119.600 -0.209 0.000 2.572 99 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 99 M CA 0.000 55.180 55.300 -0.200 0.000 0.988 99 M CB 0.000 32.565 32.600 -0.058 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411