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 1jbs_1_A DATA FIRST_RESID 1 DATA SEQUENCE ATWTcINQQL NPKTNKWEDK RLLYSQAKAE SNSHHAPLSD GKTGSSYPHW DATA SEQUENCE FTNGYDGNGK LIKGRTPIKF GKADcDRPPK HSQNGMGKDD HYLLEFPTFP DATA SEQUENCE DGHDYKFDSK KPKEDPGPAR VIYTYPNKVF cGIVAHQRGN QGDLRLcSH 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.692 177.584 0.180 0.000 1.274 1 A CA 0.000 52.105 52.037 0.113 0.000 0.836 1 A CB 0.000 19.100 19.000 0.167 0.000 0.831 2 T N 1.767 116.403 114.554 0.136 0.000 2.792 2 T HA 0.585 4.935 4.350 -0.000 0.000 0.280 2 T C -1.106 173.729 174.700 0.225 0.000 0.990 2 T CA 0.146 62.371 62.100 0.209 0.000 0.960 2 T CB 0.375 69.315 68.868 0.120 0.000 0.939 2 T HN 0.481 nan 8.240 nan 0.000 0.439 3 W N 1.944 123.362 121.300 0.198 0.000 2.551 3 W HA 0.543 5.203 4.660 0.000 0.000 0.330 3 W C 0.184 176.861 176.519 0.263 0.000 1.063 3 W CA -0.530 56.956 57.345 0.235 0.000 1.222 3 W CB 1.187 30.776 29.460 0.214 0.000 1.349 3 W HN 0.399 nan 8.180 nan 0.000 0.536 4 T N 2.845 117.641 114.554 0.404 0.000 2.792 4 T HA 0.520 4.870 4.350 -0.000 0.000 0.280 4 T C -0.828 174.053 174.700 0.302 0.000 0.990 4 T CA -0.471 61.814 62.100 0.308 0.000 0.960 4 T CB 0.604 69.573 68.868 0.168 0.000 0.939 4 T HN 0.326 nan 8.240 nan 0.000 0.439 5 c N 3.849 122.641 118.600 0.322 0.000 2.507 5 c HA 0.638 5.208 4.570 -0.000 0.000 0.319 5 c C -0.262 173.940 174.090 0.188 0.000 1.208 5 c CA -1.095 55.378 56.329 0.239 0.000 1.619 5 c CB 0.587 43.242 42.510 0.241 0.000 2.230 5 c HN 0.698 nan 8.230 nan 0.000 0.492 6 I N 3.768 124.419 120.570 0.136 0.000 2.330 6 I HA 0.360 4.530 4.170 -0.000 0.000 0.289 6 I C -0.068 176.118 176.117 0.114 0.000 1.001 6 I CA 0.278 61.646 61.300 0.114 0.000 1.193 6 I CB 0.639 38.691 38.000 0.087 0.000 1.345 6 I HN 0.736 nan 8.210 nan 0.000 0.461 7 N N 6.252 125.030 118.700 0.130 0.000 2.354 7 N HA 0.265 5.005 4.740 -0.000 0.000 0.287 7 N C -0.846 174.761 175.510 0.162 0.000 1.016 7 N CA -0.486 52.648 53.050 0.140 0.000 0.871 7 N CB 1.891 40.474 38.487 0.161 0.000 1.299 7 N HN 0.523 nan 8.380 nan 0.000 0.482 8 Q N 1.978 121.881 119.800 0.171 0.000 2.304 8 Q HA 0.178 4.518 4.340 -0.000 0.000 0.260 8 Q C -0.672 175.610 176.000 0.469 0.000 0.965 8 Q CA 0.264 56.227 55.803 0.268 0.000 0.898 8 Q CB 1.247 30.107 28.738 0.203 0.000 1.196 8 Q HN 0.452 nan 8.270 nan 0.000 0.402 9 Q N 1.516 121.572 119.800 0.426 0.000 2.372 9 Q HA 0.344 4.684 4.340 -0.000 0.000 0.273 9 Q C -1.359 174.615 176.000 -0.043 0.000 1.078 9 Q CA -1.071 54.913 55.803 0.300 0.000 0.806 9 Q CB 2.017 30.845 28.738 0.150 0.000 1.332 9 Q HN 0.431 nan 8.270 nan 0.000 0.435 10 L N 3.322 124.147 121.223 -0.663 0.000 2.485 10 L HA 0.138 4.478 4.340 -0.000 0.000 0.279 10 L C -0.357 176.259 176.870 -0.424 0.000 1.124 10 L CA 0.214 54.476 54.840 -0.964 0.000 0.888 10 L CB -0.135 41.064 42.059 -1.434 0.000 1.217 10 L HN 0.509 nan 8.230 nan 0.000 0.464 11 N N 6.660 125.195 118.700 -0.274 0.000 2.452 11 N HA 0.147 4.887 4.740 -0.000 0.000 0.266 11 N C -1.996 173.414 175.510 -0.167 0.000 1.175 11 N CA -1.668 51.290 53.050 -0.153 0.000 0.945 11 N CB 1.488 39.922 38.487 -0.088 0.000 1.063 11 N HN 0.366 nan 8.380 nan 0.000 0.472 12 P HA -0.079 nan 4.420 nan 0.000 0.216 12 P C 0.795 178.047 177.300 -0.081 0.000 1.153 12 P CA 1.593 64.626 63.100 -0.112 0.000 0.848 12 P CB 0.332 31.982 31.700 -0.083 0.000 0.787 13 K N -0.892 119.471 120.400 -0.062 0.000 2.147 13 K HA -0.073 4.247 4.320 -0.000 0.000 0.205 13 K C 1.671 178.246 176.600 -0.041 0.000 1.049 13 K CA 1.945 58.206 56.287 -0.043 0.000 0.936 13 K CB -0.689 31.792 32.500 -0.032 0.000 0.722 13 K HN 0.318 nan 8.250 nan 0.000 0.446 14 T N -2.840 111.684 114.554 -0.050 0.000 3.054 14 T HA 0.053 4.403 4.350 -0.000 0.000 0.255 14 T C 0.576 175.244 174.700 -0.053 0.000 1.035 14 T CA -0.170 61.907 62.100 -0.039 0.000 0.941 14 T CB -0.274 68.578 68.868 -0.027 0.000 1.026 14 T HN 0.313 nan 8.240 nan 0.000 0.533 15 N N 1.429 120.077 118.700 -0.087 0.000 2.644 15 N HA -0.263 4.477 4.740 -0.000 0.000 0.248 15 N C -0.761 174.675 175.510 -0.123 0.000 1.150 15 N CA 0.855 53.835 53.050 -0.116 0.000 0.727 15 N CB -0.575 37.873 38.487 -0.065 0.000 1.091 15 N HN 0.732 nan 8.380 nan 0.000 0.556 16 K N -0.669 119.662 120.400 -0.114 0.000 2.267 16 K HA 0.456 4.776 4.320 -0.000 0.000 0.246 16 K C -1.127 175.423 176.600 -0.084 0.000 0.954 16 K CA -0.732 55.531 56.287 -0.040 0.000 0.824 16 K CB 0.528 33.048 32.500 0.034 0.000 1.167 16 K HN 0.108 nan 8.250 nan 0.000 0.431 17 W N 1.864 123.172 121.300 0.015 0.000 2.356 17 W HA 0.239 4.899 4.660 -0.000 0.000 0.311 17 W C -0.208 176.324 176.519 0.020 0.000 1.328 17 W CA 0.140 57.496 57.345 0.018 0.000 1.251 17 W CB 0.641 30.112 29.460 0.018 0.000 1.280 17 W HN 0.525 nan 8.180 nan 0.000 0.524 18 E N 1.755 122.082 120.200 0.212 0.000 2.227 18 E HA 0.169 4.519 4.350 -0.000 0.000 0.268 18 E C -1.087 175.604 176.600 0.152 0.000 0.907 18 E CA -1.153 55.332 56.400 0.142 0.000 0.786 18 E CB 1.444 31.187 29.700 0.072 0.000 1.191 18 E HN 0.166 nan 8.360 nan 0.000 0.411 19 D N 2.445 122.915 120.400 0.116 0.000 2.343 19 D HA 0.111 4.751 4.640 -0.000 0.000 0.255 19 D C -0.581 175.775 176.300 0.094 0.000 1.187 19 D CA 0.220 54.284 54.000 0.107 0.000 0.875 19 D CB 0.584 41.434 40.800 0.083 0.000 1.136 19 D HN -0.035 nan 8.370 nan 0.000 0.469 20 K N 2.509 122.973 120.400 0.106 0.000 2.307 20 K HA 0.308 4.628 4.320 -0.000 0.000 0.263 20 K C 0.094 176.750 176.600 0.095 0.000 0.973 20 K CA -0.644 55.698 56.287 0.092 0.000 0.846 20 K CB 2.235 34.795 32.500 0.100 0.000 1.100 20 K HN 0.260 nan 8.250 nan 0.000 0.438 21 R N 3.697 124.243 120.500 0.077 0.000 2.234 21 R HA 0.319 4.659 4.340 -0.000 0.000 0.324 21 R C -0.590 175.753 176.300 0.072 0.000 1.054 21 R CA -0.251 55.897 56.100 0.081 0.000 0.912 21 R CB 0.340 30.677 30.300 0.062 0.000 1.030 21 R HN 0.456 nan 8.270 nan 0.000 0.455 22 L N 6.359 127.644 121.223 0.103 0.000 2.333 22 L HA 0.457 4.797 4.340 -0.000 0.000 0.280 22 L C -0.658 176.207 176.870 -0.008 0.000 1.004 22 L CA -0.775 54.080 54.840 0.025 0.000 0.820 22 L CB 1.766 43.884 42.059 0.099 0.000 1.247 22 L HN 0.449 nan 8.230 nan 0.000 0.416 23 L N 3.553 124.666 121.223 -0.183 0.000 2.307 23 L HA 0.524 4.864 4.340 -0.000 0.000 0.284 23 L C -1.193 175.493 176.870 -0.307 0.000 1.023 23 L CA -0.660 54.127 54.840 -0.087 0.000 0.810 23 L CB 1.115 43.168 42.059 -0.011 0.000 1.231 23 L HN 0.411 nan 8.230 nan 0.000 0.423 24 Y N 0.504 120.901 120.300 0.161 0.000 2.409 24 Y HA 0.319 4.869 4.550 0.000 0.000 0.343 24 Y C 0.361 176.362 175.900 0.167 0.000 0.973 24 Y CA -0.812 57.369 58.100 0.135 0.000 1.064 24 Y CB 2.230 40.742 38.460 0.086 0.000 1.207 24 Y HN 0.485 nan 8.280 nan 0.000 0.452 25 S N 2.475 118.309 115.700 0.224 0.000 2.465 25 S HA 0.081 4.551 4.470 -0.000 0.000 0.279 25 S C 1.015 175.675 174.600 0.101 0.000 1.201 25 S CA -0.504 57.790 58.200 0.157 0.000 1.053 25 S CB 1.057 64.309 63.200 0.086 0.000 0.953 25 S HN 0.916 nan 8.310 nan 0.000 0.488 26 Q N 4.653 124.514 119.800 0.101 0.000 2.135 26 Q HA -0.144 4.196 4.340 -0.000 0.000 0.204 26 Q C 2.069 177.912 176.000 -0.262 0.000 0.981 26 Q CA 1.897 57.601 55.803 -0.166 0.000 0.856 26 Q CB -0.458 28.191 28.738 -0.149 0.000 0.902 26 Q HN 0.991 nan 8.270 nan 0.000 0.425 27 A N 1.010 123.755 122.820 -0.126 0.000 1.902 27 A HA -0.224 4.096 4.320 -0.000 0.000 0.217 27 A C 1.926 179.453 177.584 -0.094 0.000 1.181 27 A CA 1.797 53.766 52.037 -0.113 0.000 0.623 27 A CB -0.380 18.591 19.000 -0.049 0.000 0.818 27 A HN 0.374 nan 8.150 nan 0.000 0.443 28 K N -0.296 120.077 120.400 -0.045 0.000 2.097 28 K HA 0.034 4.354 4.320 -0.000 0.000 0.205 28 K C 2.318 178.886 176.600 -0.053 0.000 1.050 28 K CA 0.975 57.249 56.287 -0.022 0.000 0.938 28 K CB -0.320 32.205 32.500 0.042 0.000 0.718 28 K HN 0.420 nan 8.250 nan 0.000 0.442 29 A N 2.032 124.813 122.820 -0.065 0.000 1.877 29 A HA -0.221 4.099 4.320 -0.000 0.000 0.216 29 A C 1.981 179.467 177.584 -0.163 0.000 1.186 29 A CA 1.517 53.505 52.037 -0.083 0.000 0.620 29 A CB -0.410 18.541 19.000 -0.081 0.000 0.822 29 A HN 0.281 nan 8.150 nan 0.000 0.443 30 E N -0.581 119.483 120.200 -0.225 0.000 2.058 30 E HA -0.177 4.173 4.350 -0.000 0.000 0.194 30 E C 2.312 178.758 176.600 -0.258 0.000 0.997 30 E CA 1.320 57.564 56.400 -0.259 0.000 0.801 30 E CB -0.241 29.320 29.700 -0.233 0.000 0.746 30 E HN 0.596 nan 8.360 nan 0.000 0.450 31 S N 0.631 116.223 115.700 -0.180 0.000 2.383 31 S HA -0.201 4.269 4.470 -0.000 0.000 0.229 31 S C 1.611 175.901 174.600 -0.518 0.000 1.030 31 S CA 1.718 59.749 58.200 -0.282 0.000 1.002 31 S CB -0.333 62.713 63.200 -0.257 0.000 0.829 31 S HN 0.259 nan 8.310 nan 0.000 0.467 32 N N 0.713 119.220 118.700 -0.322 0.000 2.104 32 N HA -0.117 4.623 4.740 -0.000 0.000 0.190 32 N C 2.039 177.285 175.510 -0.439 0.000 1.024 32 N CA 1.554 54.474 53.050 -0.217 0.000 0.853 32 N CB -0.240 38.256 38.487 0.014 0.000 1.008 32 N HN 0.622 nan 8.380 nan 0.000 0.424 33 S N 0.229 115.558 115.700 -0.618 0.000 2.423 33 S HA -0.120 4.350 4.470 -0.000 0.000 0.231 33 S C 1.580 175.675 174.600 -0.840 0.000 1.014 33 S CA 0.778 58.328 58.200 -1.083 0.000 0.965 33 S CB -0.354 61.908 63.200 -1.563 0.000 0.785 33 S HN 0.375 nan 8.310 nan 0.000 0.495 34 H N 0.610 119.414 119.070 -0.443 0.000 2.436 34 H HA 0.093 4.649 4.556 -0.000 0.000 0.294 34 H C 1.784 177.083 175.328 -0.047 0.000 1.048 34 H CA 1.548 57.460 56.048 -0.227 0.000 1.353 34 H CB -0.397 29.276 29.762 -0.148 0.000 1.414 34 H HN 0.528 nan 8.280 nan 0.000 0.536 35 H N 0.313 119.330 119.070 -0.089 0.000 2.502 35 H HA 0.238 4.794 4.556 -0.000 0.000 0.283 35 H C 0.938 176.177 175.328 -0.148 0.000 1.015 35 H CA 0.402 56.424 56.048 -0.043 0.000 1.298 35 H CB -0.143 29.647 29.762 0.046 0.000 1.411 35 H HN 0.219 nan 8.280 nan 0.000 0.556 36 A N 2.748 125.376 122.820 -0.319 0.000 2.340 36 A HA 0.371 4.691 4.320 -0.000 0.000 0.268 36 A C -1.976 175.333 177.584 -0.458 0.000 1.100 36 A CA -1.344 50.290 52.037 -0.672 0.000 0.803 36 A CB 0.278 18.461 19.000 -1.363 0.000 1.043 36 A HN 0.024 nan 8.150 nan 0.000 0.488 37 P HA 0.101 nan 4.420 nan 0.000 0.272 37 P C -0.553 176.708 177.300 -0.065 0.000 1.223 37 P CA -0.265 62.694 63.100 -0.235 0.000 0.784 37 P CB 0.676 32.229 31.700 -0.246 0.000 0.923 38 L N 2.637 123.878 121.223 0.030 0.000 2.423 38 L HA 0.202 4.542 4.340 -0.000 0.000 0.249 38 L C -0.012 176.979 176.870 0.201 0.000 1.276 38 L CA 0.498 55.424 54.840 0.143 0.000 1.199 38 L CB -1.388 40.742 42.059 0.118 0.000 1.407 38 L HN 0.441 nan 8.230 nan 0.000 0.410 39 S N -0.112 115.688 115.700 0.166 0.000 2.651 39 S HA 0.591 5.061 4.470 -0.000 0.000 0.279 39 S C -1.070 173.623 174.600 0.155 0.000 1.148 39 S CA -1.014 57.273 58.200 0.144 0.000 0.837 39 S CB 1.899 65.165 63.200 0.110 0.000 1.138 39 S HN 0.239 nan 8.310 nan 0.000 0.478 40 D N 0.019 120.494 120.400 0.126 0.000 2.462 40 D HA 0.571 5.211 4.640 -0.000 0.000 0.249 40 D C 0.837 177.225 176.300 0.147 0.000 1.117 40 D CA 1.150 55.246 54.000 0.160 0.000 0.900 40 D CB 0.224 41.090 40.800 0.111 0.000 1.039 40 D HN 1.160 nan 8.370 nan 0.000 0.516 41 G N 3.284 112.198 108.800 0.190 0.000 2.553 41 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.242 41 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.242 41 G C 0.241 175.228 174.900 0.145 0.000 1.277 41 G CA 0.100 45.296 45.100 0.159 0.000 0.910 41 G HN 0.654 nan 8.290 nan 0.000 0.576 42 K N -1.373 119.097 120.400 0.117 0.000 3.341 42 K HA -0.141 4.179 4.320 -0.000 0.000 0.305 42 K C 0.723 177.418 176.600 0.157 0.000 1.270 42 K CA 2.919 59.275 56.287 0.114 0.000 0.897 42 K CB -2.136 30.423 32.500 0.099 0.000 1.264 42 K HN 1.958 nan 8.250 nan 0.000 0.468 43 T N -5.653 109.021 114.554 0.199 0.000 2.924 43 T HA 0.637 4.987 4.350 -0.000 0.000 0.291 43 T C 1.562 176.398 174.700 0.227 0.000 1.045 43 T CA -0.504 61.760 62.100 0.273 0.000 1.015 43 T CB 1.989 71.120 68.868 0.438 0.000 1.103 43 T HN 0.046 nan 8.240 nan 0.000 0.496 44 G N 0.864 109.789 108.800 0.208 0.000 2.469 44 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.220 44 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.220 44 G C 1.631 176.637 174.900 0.177 0.000 1.136 44 G CA 1.220 46.409 45.100 0.149 0.000 0.759 44 G HN 1.038 nan 8.290 nan 0.000 0.562 45 S N -0.466 115.393 115.700 0.266 0.000 2.496 45 S HA 0.101 4.571 4.470 -0.000 0.000 0.224 45 S C 1.665 176.438 174.600 0.289 0.000 0.996 45 S CA 1.345 59.755 58.200 0.350 0.000 0.927 45 S CB -0.082 63.474 63.200 0.593 0.000 0.774 45 S HN 1.625 nan 8.310 nan 0.000 0.524 46 S N -1.790 114.048 115.700 0.230 0.000 2.205 46 S HA -0.182 4.288 4.470 -0.000 0.000 0.252 46 S C -0.207 174.450 174.600 0.094 0.000 1.223 46 S CA 0.366 58.629 58.200 0.104 0.000 1.349 46 S CB -2.500 60.680 63.200 -0.033 0.000 1.671 46 S HN 0.628 nan 8.310 nan 0.000 0.604 47 Y N 3.521 124.017 120.300 0.327 0.000 2.387 47 Y HA 0.754 5.305 4.550 0.000 0.000 0.330 47 Y C -2.024 174.152 175.900 0.459 0.000 1.133 47 Y CA -1.885 56.359 58.100 0.240 0.000 1.152 47 Y CB 1.063 39.504 38.460 -0.030 0.000 1.215 47 Y HN 0.079 nan 8.280 nan 0.000 0.466 48 P HA 0.169 nan 4.420 nan 0.000 0.276 48 P C -1.183 176.287 177.300 0.284 0.000 1.252 48 P CA 0.043 63.459 63.100 0.526 0.000 0.802 48 P CB 1.404 33.397 31.700 0.487 0.000 1.035 49 H N -1.712 117.514 119.070 0.261 0.000 3.008 49 H HA 0.213 4.769 4.556 0.000 0.000 0.354 49 H C -1.122 174.317 175.328 0.186 0.000 1.252 49 H CA -1.097 55.044 56.048 0.154 0.000 1.117 49 H CB 0.177 29.952 29.762 0.022 0.000 1.857 49 H HN 0.357 nan 8.280 nan 0.000 0.547 50 W N 3.233 124.606 121.300 0.122 0.000 2.435 50 W HA 0.071 4.731 4.660 0.000 0.000 0.337 50 W C -1.154 175.415 176.519 0.083 0.000 1.300 50 W CA -0.357 56.929 57.345 -0.098 0.000 1.298 50 W CB -0.352 28.702 29.460 -0.677 0.000 1.217 50 W HN 0.423 nan 8.180 nan 0.000 0.565 51 F N 8.323 128.218 119.950 -0.091 0.000 2.332 51 F HA 0.208 4.735 4.527 -0.000 0.000 0.368 51 F C 1.709 177.182 175.800 -0.545 0.000 1.110 51 F CA -0.308 57.531 58.000 -0.269 0.000 1.087 51 F CB 0.745 39.697 39.000 -0.080 0.000 1.235 51 F HN 0.428 nan 8.300 nan 0.000 0.470 52 T N 1.143 114.868 114.554 -1.381 0.000 2.962 52 T HA -0.137 4.213 4.350 -0.000 0.000 0.270 52 T C 1.287 175.653 174.700 -0.556 0.000 1.088 52 T CA 1.203 62.595 62.100 -1.181 0.000 1.127 52 T CB -0.506 67.626 68.868 -1.227 0.000 0.883 52 T HN 0.702 nan 8.240 nan 0.000 0.493 53 N N 1.160 119.254 118.700 -1.010 0.000 2.696 53 N HA -0.204 4.536 4.740 -0.000 0.000 0.249 53 N C 0.968 176.307 175.510 -0.284 0.000 1.090 53 N CA 1.509 54.223 53.050 -0.560 0.000 0.716 53 N CB -1.583 36.939 38.487 0.058 0.000 1.020 53 N HN 1.181 nan 8.380 nan 0.000 0.548 54 G N -3.422 105.141 108.800 -0.395 0.000 2.175 54 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.244 54 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.244 54 G C -0.017 174.638 174.900 -0.408 0.000 0.982 54 G CA 0.471 45.337 45.100 -0.389 0.000 0.641 54 G HN 0.500 nan 8.290 nan 0.000 0.527 55 Y N 1.157 121.385 120.300 -0.119 0.000 2.596 55 Y HA 0.567 5.117 4.550 -0.000 0.000 0.326 55 Y C 0.783 176.723 175.900 0.066 0.000 1.167 55 Y CA -0.335 57.768 58.100 0.006 0.000 1.246 55 Y CB 0.985 39.505 38.460 0.099 0.000 1.347 55 Y HN 0.298 nan 8.280 nan 0.000 0.515 56 D N -1.255 119.341 120.400 0.327 0.000 2.549 56 D HA 0.316 4.956 4.640 -0.000 0.000 0.270 56 D C 1.272 177.792 176.300 0.366 0.000 1.181 56 D CA -0.506 53.689 54.000 0.325 0.000 1.070 56 D CB 0.374 41.278 40.800 0.173 0.000 1.154 56 D HN 0.622 nan 8.370 nan 0.000 0.602 57 G N -1.128 107.806 108.800 0.223 0.000 2.470 57 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.220 57 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.220 57 G C 0.652 175.539 174.900 -0.022 0.000 1.121 57 G CA 0.211 45.304 45.100 -0.011 0.000 0.766 57 G HN 0.482 nan 8.290 nan 0.000 0.553 58 N N 0.750 119.474 118.700 0.039 0.000 2.376 58 N HA 0.169 4.909 4.740 -0.000 0.000 0.249 58 N C 1.453 176.997 175.510 0.057 0.000 1.140 58 N CA 0.555 53.620 53.050 0.025 0.000 0.870 58 N CB 0.393 38.898 38.487 0.030 0.000 1.124 58 N HN 0.291 nan 8.380 nan 0.000 0.505 59 G N 0.986 109.823 108.800 0.062 0.000 2.212 59 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.267 59 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.267 59 G C 0.000 175.048 174.900 0.245 0.000 1.002 59 G CA 0.530 45.658 45.100 0.048 0.000 0.729 59 G HN 0.345 nan 8.290 nan 0.000 0.517 60 K N -0.394 120.157 120.400 0.253 0.000 2.258 60 K HA 0.572 4.892 4.320 -0.000 0.000 0.284 60 K C 0.276 177.022 176.600 0.243 0.000 1.051 60 K CA -0.915 55.504 56.287 0.220 0.000 0.923 60 K CB 1.539 34.110 32.500 0.118 0.000 1.046 60 K HN 0.119 nan 8.250 nan 0.000 0.474 61 L N 4.794 126.102 121.223 0.142 0.000 2.410 61 L HA 0.212 4.552 4.340 -0.000 0.000 0.273 61 L C -0.441 176.361 176.870 -0.113 0.000 1.152 61 L CA 0.168 54.919 54.840 -0.149 0.000 0.855 61 L CB 0.249 42.175 42.059 -0.221 0.000 1.129 61 L HN 0.553 nan 8.230 nan 0.000 0.463 62 I N 4.558 125.030 120.570 -0.164 0.000 2.618 62 I HA 0.007 4.177 4.170 -0.000 0.000 0.284 62 I C 0.622 176.671 176.117 -0.113 0.000 1.146 62 I CA -0.383 60.848 61.300 -0.115 0.000 1.425 62 I CB 0.362 38.281 38.000 -0.134 0.000 1.383 62 I HN 0.605 nan 8.210 nan 0.000 0.562 63 K N 5.391 125.746 120.400 -0.075 0.000 2.527 63 K HA 0.076 4.396 4.320 -0.000 0.000 0.278 63 K C 0.805 177.360 176.600 -0.075 0.000 0.981 63 K CA 0.921 57.168 56.287 -0.065 0.000 1.009 63 K CB 0.163 32.636 32.500 -0.045 0.000 0.895 63 K HN 0.819 nan 8.250 nan 0.000 0.493 64 G N 3.438 112.196 108.800 -0.070 0.000 2.246 64 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.273 64 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.273 64 G C -0.652 174.195 174.900 -0.089 0.000 1.055 64 G CA 0.247 45.306 45.100 -0.069 0.000 0.851 64 G HN 0.509 nan 8.290 nan 0.000 0.500 65 R N -0.468 119.964 120.500 -0.114 0.000 2.621 65 R HA 0.639 4.979 4.340 -0.000 0.000 0.284 65 R C -0.635 175.572 176.300 -0.155 0.000 0.998 65 R CA -0.549 55.464 56.100 -0.145 0.000 0.895 65 R CB 1.558 31.740 30.300 -0.197 0.000 1.195 65 R HN 0.165 nan 8.270 nan 0.000 0.450 66 T N 3.769 118.243 114.554 -0.133 0.000 2.809 66 T HA 0.407 4.757 4.350 -0.000 0.000 0.296 66 T C -2.221 172.406 174.700 -0.121 0.000 1.015 66 T CA -1.384 60.648 62.100 -0.113 0.000 0.954 66 T CB 1.591 70.414 68.868 -0.075 0.000 0.950 66 T HN 0.183 nan 8.240 nan 0.000 0.450 67 P HA 0.272 nan 4.420 nan 0.000 0.271 67 P C -0.158 177.109 177.300 -0.054 0.000 1.233 67 P CA -0.619 62.436 63.100 -0.075 0.000 0.789 67 P CB 0.551 32.268 31.700 0.029 0.000 0.951 68 I N 1.338 121.867 120.570 -0.069 0.000 2.496 68 I HA 0.054 4.224 4.170 -0.000 0.000 0.285 68 I C 0.804 176.712 176.117 -0.349 0.000 1.080 68 I CA -0.097 61.042 61.300 -0.269 0.000 1.404 68 I CB 0.327 38.038 38.000 -0.481 0.000 1.403 68 I HN 0.134 nan 8.210 nan 0.000 0.539 69 K N 6.307 126.542 120.400 -0.275 0.000 2.284 69 K HA 0.219 4.539 4.320 -0.000 0.000 0.287 69 K C -0.059 176.405 176.600 -0.227 0.000 1.081 69 K CA -0.189 56.014 56.287 -0.139 0.000 0.910 69 K CB 0.772 33.246 32.500 -0.042 0.000 1.088 69 K HN 0.435 nan 8.250 nan 0.000 0.478 70 F N 0.660 120.662 119.950 0.086 0.000 2.473 70 F HA 0.103 4.630 4.527 -0.000 0.000 0.294 70 F C 1.712 177.568 175.800 0.093 0.000 1.103 70 F CA 0.591 58.636 58.000 0.075 0.000 1.442 70 F CB 0.340 39.354 39.000 0.024 0.000 1.097 70 F HN 0.868 nan 8.300 nan 0.000 0.547 71 G N 0.657 109.594 108.800 0.229 0.000 2.131 71 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.223 71 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.223 71 G C 0.181 175.178 174.900 0.162 0.000 0.990 71 G CA -0.284 44.921 45.100 0.174 0.000 0.671 71 G HN 0.308 nan 8.290 nan 0.000 0.521 72 K N -0.297 120.203 120.400 0.167 0.000 2.578 72 K HA 0.646 4.966 4.320 -0.000 0.000 0.250 72 K C 1.381 178.041 176.600 0.099 0.000 0.955 72 K CA -0.175 56.184 56.287 0.119 0.000 0.825 72 K CB 1.506 34.068 32.500 0.104 0.000 1.151 72 K HN 0.385 nan 8.250 nan 0.000 0.432 73 A N 2.927 125.791 122.820 0.073 0.000 1.909 73 A HA -0.291 4.029 4.320 -0.000 0.000 0.221 73 A C 1.379 178.989 177.584 0.043 0.000 1.223 73 A CA 2.394 54.464 52.037 0.054 0.000 0.658 73 A CB -0.454 18.565 19.000 0.031 0.000 0.831 73 A HN 0.833 nan 8.150 nan 0.000 0.462 74 D N -1.116 119.299 120.400 0.026 0.000 2.158 74 D HA -0.129 4.511 4.640 -0.000 0.000 0.197 74 D C 1.867 178.184 176.300 0.029 0.000 0.995 74 D CA 1.478 55.483 54.000 0.007 0.000 0.846 74 D CB -0.480 40.316 40.800 -0.007 0.000 0.941 74 D HN 0.513 nan 8.370 nan 0.000 0.456 75 c N 0.300 118.925 118.600 0.042 0.000 2.485 75 c HA 0.026 4.596 4.570 -0.000 0.000 0.277 75 c C 1.605 175.814 174.090 0.197 0.000 1.376 75 c CA 0.089 56.445 56.329 0.045 0.000 1.759 75 c CB -0.297 42.190 42.510 -0.037 0.000 1.970 75 c HN 0.282 nan 8.230 nan 0.000 0.509 76 D N 0.271 120.785 120.400 0.189 0.000 2.349 76 D HA 0.045 4.685 4.640 -0.000 0.000 0.214 76 D C 0.947 177.325 176.300 0.130 0.000 1.063 76 D CA 0.194 54.319 54.000 0.208 0.000 0.847 76 D CB -0.132 40.777 40.800 0.181 0.000 0.933 76 D HN 0.509 nan 8.370 nan 0.000 0.513 77 R N 1.793 122.341 120.500 0.079 0.000 2.438 77 R HA 0.228 4.568 4.340 -0.000 0.000 0.287 77 R C -2.460 173.808 176.300 -0.053 0.000 1.077 77 R CA -1.147 54.969 56.100 0.027 0.000 1.034 77 R CB 0.553 30.855 30.300 0.005 0.000 0.993 77 R HN -0.253 nan 8.270 nan 0.000 0.459 78 P HA 0.018 nan 4.420 nan 0.000 0.265 78 P C -2.454 174.721 177.300 -0.208 0.000 1.187 78 P CA -0.646 62.115 63.100 -0.566 0.000 0.766 78 P CB 0.406 31.907 31.700 -0.333 0.000 0.820 79 P HA 0.247 nan 4.420 nan 0.000 0.278 79 P C -0.955 176.177 177.300 -0.280 0.000 1.258 79 P CA -0.351 62.674 63.100 -0.125 0.000 0.811 79 P CB 0.773 32.523 31.700 0.084 0.000 1.063 80 K N 1.124 121.148 120.400 -0.626 0.000 2.575 80 K HA 0.268 4.588 4.320 -0.000 0.000 0.236 80 K C -1.283 175.151 176.600 -0.277 0.000 0.976 80 K CA -0.437 55.572 56.287 -0.463 0.000 0.985 80 K CB -0.328 31.826 32.500 -0.577 0.000 1.198 80 K HN 0.501 nan 8.250 nan 0.000 0.464 81 H N 3.003 121.810 119.070 -0.438 0.000 2.762 81 H HA 0.371 4.927 4.556 0.000 0.000 0.310 81 H C -0.843 174.166 175.328 -0.532 0.000 1.004 81 H CA -0.317 55.335 56.048 -0.660 0.000 1.267 81 H CB 1.030 29.828 29.762 -1.606 0.000 1.437 81 H HN 0.727 nan 8.280 nan 0.000 0.498 82 S N 3.103 118.390 115.700 -0.688 0.000 2.655 82 S HA -0.022 4.448 4.470 -0.000 0.000 0.265 82 S C 1.426 175.620 174.600 -0.677 0.000 1.240 82 S CA -0.535 57.359 58.200 -0.511 0.000 0.986 82 S CB 1.817 64.840 63.200 -0.296 0.000 0.985 82 S HN 0.729 nan 8.310 nan 0.000 0.562 83 Q N 1.964 121.546 119.800 -0.364 0.000 2.065 83 Q HA -0.303 4.037 4.340 -0.000 0.000 0.213 83 Q C 1.679 177.509 176.000 -0.283 0.000 1.012 83 Q CA 2.858 58.505 55.803 -0.259 0.000 0.876 83 Q CB -0.833 27.818 28.738 -0.144 0.000 0.954 83 Q HN 1.004 nan 8.270 nan 0.000 0.413 84 N N -2.192 116.352 118.700 -0.260 0.000 2.336 84 N HA 0.112 4.852 4.740 -0.000 0.000 0.189 84 N C 0.760 176.109 175.510 -0.269 0.000 1.113 84 N CA 0.473 53.407 53.050 -0.192 0.000 0.858 84 N CB 0.207 38.628 38.487 -0.109 0.000 0.970 84 N HN 0.357 nan 8.380 nan 0.000 0.471 85 G N 0.809 109.279 108.800 -0.549 0.000 2.203 85 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.263 85 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.263 85 G C 0.547 175.273 174.900 -0.290 0.000 1.012 85 G CA 0.656 45.414 45.100 -0.571 0.000 0.749 85 G HN 0.381 nan 8.290 nan 0.000 0.512 86 M N 0.250 119.736 119.600 -0.189 0.000 2.414 86 M HA 0.259 4.739 4.480 -0.000 0.000 0.357 86 M C 1.446 177.763 176.300 0.028 0.000 1.059 86 M CA 0.005 55.282 55.300 -0.038 0.000 0.959 86 M CB 0.357 32.956 32.600 -0.001 0.000 1.522 86 M HN 0.333 nan 8.290 nan 0.000 0.551 87 G N 1.786 110.571 108.800 -0.025 0.000 2.562 87 G HA2 0.001 3.961 3.960 -0.000 0.000 0.233 87 G HA3 0.001 3.961 3.960 -0.000 0.000 0.233 87 G C 0.671 175.609 174.900 0.064 0.000 1.266 87 G CA -0.295 44.804 45.100 -0.003 0.000 0.852 87 G HN 0.606 nan 8.290 nan 0.000 0.581 88 K N -0.077 120.347 120.400 0.039 0.000 2.630 88 K HA 0.095 4.415 4.320 -0.000 0.000 0.204 88 K C -0.008 176.616 176.600 0.040 0.000 1.024 88 K CA 0.671 56.983 56.287 0.041 0.000 1.157 88 K CB 0.248 32.760 32.500 0.020 0.000 0.899 88 K HN 0.559 nan 8.250 nan 0.000 0.501 89 D N -0.700 119.735 120.400 0.058 0.000 2.523 89 D HA 0.031 4.671 4.640 -0.000 0.000 0.269 89 D C -0.843 175.529 176.300 0.121 0.000 1.374 89 D CA -0.404 53.640 54.000 0.072 0.000 0.820 89 D CB -0.018 40.812 40.800 0.050 0.000 1.211 89 D HN -0.036 nan 8.370 nan 0.000 0.502 90 D N 1.549 122.026 120.400 0.129 0.000 2.341 90 D HA 0.276 4.916 4.640 -0.000 0.000 0.245 90 D C -0.131 176.280 176.300 0.185 0.000 1.106 90 D CA 0.364 54.438 54.000 0.124 0.000 0.905 90 D CB 0.968 41.864 40.800 0.160 0.000 1.202 90 D HN 0.436 nan 8.370 nan 0.000 0.426 91 H N -0.740 118.385 119.070 0.091 0.000 3.224 91 H HA 0.496 5.052 4.556 -0.000 0.000 0.331 91 H C -1.374 174.000 175.328 0.077 0.000 1.002 91 H CA -0.983 55.065 56.048 -0.000 0.000 1.473 91 H CB 0.179 29.931 29.762 -0.015 0.000 1.830 91 H HN 0.393 nan 8.280 nan 0.000 0.485 92 Y N 0.702 121.083 120.300 0.136 0.000 2.725 92 Y HA 0.577 5.127 4.550 -0.000 0.000 0.333 92 Y C -2.012 173.984 175.900 0.160 0.000 1.242 92 Y CA -1.973 56.182 58.100 0.092 0.000 1.059 92 Y CB 0.883 39.279 38.460 -0.106 0.000 1.306 92 Y HN 0.572 nan 8.280 nan 0.000 0.454 93 L N 2.727 124.277 121.223 0.546 0.000 2.334 93 L HA 0.590 4.930 4.340 -0.000 0.000 0.277 93 L C -0.608 176.500 176.870 0.396 0.000 1.075 93 L CA -0.748 54.286 54.840 0.323 0.000 0.804 93 L CB 1.263 43.519 42.059 0.328 0.000 1.174 93 L HN 0.537 nan 8.230 nan 0.000 0.438 94 L N 2.619 123.810 121.223 -0.052 0.000 2.334 94 L HA 0.488 4.828 4.340 -0.000 0.000 0.273 94 L C -0.171 176.494 176.870 -0.341 0.000 1.013 94 L CA -0.571 54.166 54.840 -0.171 0.000 0.816 94 L CB 2.139 43.869 42.059 -0.548 0.000 1.278 94 L HN 0.674 nan 8.230 nan 0.000 0.431 95 E N 1.907 122.041 120.200 -0.109 0.000 2.227 95 E HA 0.640 4.990 4.350 -0.000 0.000 0.268 95 E C -1.649 174.981 176.600 0.050 0.000 0.907 95 E CA -0.623 55.691 56.400 -0.143 0.000 0.786 95 E CB 2.746 32.350 29.700 -0.160 0.000 1.191 95 E HN 0.347 nan 8.360 nan 0.000 0.411 96 F N 1.919 121.765 119.950 -0.174 0.000 2.608 96 F HA 0.412 4.939 4.527 -0.000 0.000 0.309 96 F C -2.765 172.758 175.800 -0.462 0.000 1.103 96 F CA -2.337 55.541 58.000 -0.204 0.000 0.954 96 F CB 2.349 41.397 39.000 0.079 0.000 1.267 96 F HN 0.346 nan 8.300 nan 0.000 0.444 97 P HA 0.145 nan 4.420 nan 0.000 0.265 97 P C -1.020 175.813 177.300 -0.779 0.000 1.193 97 P CA 0.356 62.748 63.100 -1.180 0.000 0.765 97 P CB 0.850 31.592 31.700 -1.597 0.000 0.823 98 T N 3.021 117.045 114.554 -0.883 0.000 2.912 98 T HA 0.721 5.071 4.350 -0.000 0.000 0.299 98 T C -1.506 172.795 174.700 -0.665 0.000 1.052 98 T CA -0.478 61.306 62.100 -0.526 0.000 0.996 98 T CB 0.284 68.995 68.868 -0.263 0.000 1.070 98 T HN 0.030 nan 8.240 nan 0.000 0.465 99 F N 3.136 123.195 119.950 0.182 0.000 2.593 99 F HA 0.471 4.998 4.527 -0.000 0.000 0.320 99 F C -1.640 174.254 175.800 0.155 0.000 1.060 99 F CA -2.340 55.824 58.000 0.273 0.000 0.940 99 F CB 1.394 40.523 39.000 0.215 0.000 1.268 99 F HN 0.337 nan 8.300 nan 0.000 0.475 100 P HA -0.182 nan 4.420 nan 0.000 0.216 100 P C 0.822 178.144 177.300 0.038 0.000 1.150 100 P CA 1.649 64.626 63.100 -0.204 0.000 0.843 100 P CB 0.002 31.547 31.700 -0.259 0.000 0.787 101 D N -1.564 118.926 120.400 0.150 0.000 2.378 101 D HA 0.012 4.652 4.640 -0.000 0.000 0.227 101 D C 1.493 177.909 176.300 0.193 0.000 1.012 101 D CA 0.920 55.007 54.000 0.145 0.000 0.905 101 D CB -1.197 39.675 40.800 0.119 0.000 0.895 101 D HN 0.245 nan 8.370 nan 0.000 0.532 102 G N 0.637 109.585 108.800 0.247 0.000 2.189 102 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.267 102 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.267 102 G C 0.397 175.437 174.900 0.234 0.000 0.975 102 G CA 0.501 45.730 45.100 0.215 0.000 0.644 102 G HN 0.913 nan 8.290 nan 0.000 0.537 103 H N 1.096 120.274 119.070 0.179 0.000 2.852 103 H HA 0.399 4.955 4.556 0.000 0.000 0.362 103 H C -0.664 174.825 175.328 0.268 0.000 1.122 103 H CA 0.341 56.482 56.048 0.154 0.000 1.419 103 H CB 0.668 30.451 29.762 0.034 0.000 1.401 103 H HN 0.196 nan 8.280 nan 0.000 0.609 104 D N 2.170 122.696 120.400 0.209 0.000 2.312 104 D HA 0.003 4.643 4.640 -0.000 0.000 0.252 104 D C -0.005 176.459 176.300 0.273 0.000 1.150 104 D CA -0.094 54.078 54.000 0.288 0.000 0.870 104 D CB 0.358 41.390 40.800 0.387 0.000 1.153 104 D HN 0.477 nan 8.370 nan 0.000 0.457 105 Y N 2.126 122.569 120.300 0.238 0.000 2.597 105 Y HA -0.066 4.484 4.550 -0.000 0.000 0.336 105 Y C 0.910 176.984 175.900 0.289 0.000 1.216 105 Y CA 0.190 58.392 58.100 0.171 0.000 1.463 105 Y CB 0.630 39.038 38.460 -0.086 0.000 1.303 105 Y HN 0.189 nan 8.280 nan 0.000 0.576 106 K N 7.779 127.885 120.400 -0.490 0.000 2.155 106 K HA 0.044 4.364 4.320 -0.000 0.000 0.240 106 K C 0.476 176.776 176.600 -0.499 0.000 1.193 106 K CA -0.222 55.821 56.287 -0.406 0.000 1.104 106 K CB -0.749 31.550 32.500 -0.335 0.000 1.558 106 K HN 0.766 nan 8.250 nan 0.000 0.313 107 F N 1.388 121.336 119.950 -0.003 0.000 2.408 107 F HA -0.123 4.404 4.527 -0.000 0.000 0.300 107 F C 1.340 177.254 175.800 0.190 0.000 1.090 107 F CA 0.677 58.839 58.000 0.270 0.000 1.427 107 F CB -0.171 39.187 39.000 0.597 0.000 1.070 107 F HN 0.404 nan 8.300 nan 0.000 0.549 108 D N -0.036 120.110 120.400 -0.423 0.000 2.350 108 D HA 0.029 4.669 4.640 -0.000 0.000 0.213 108 D C 0.456 176.712 176.300 -0.074 0.000 1.031 108 D CA 0.246 54.133 54.000 -0.189 0.000 0.861 108 D CB -0.252 40.316 40.800 -0.387 0.000 0.926 108 D HN 0.250 nan 8.370 nan 0.000 0.520 109 S N -0.034 115.608 115.700 -0.096 0.000 2.457 109 S HA 0.293 4.763 4.470 -0.000 0.000 0.289 109 S C 0.628 175.241 174.600 0.023 0.000 1.163 109 S CA -0.699 57.471 58.200 -0.049 0.000 1.078 109 S CB 1.887 65.033 63.200 -0.090 0.000 0.987 109 S HN 0.188 nan 8.310 nan 0.000 0.482 110 K N 3.524 123.947 120.400 0.038 0.000 2.262 110 K HA 0.273 4.593 4.320 -0.000 0.000 0.200 110 K C -0.332 176.299 176.600 0.052 0.000 1.058 110 K CA 0.440 56.765 56.287 0.065 0.000 0.974 110 K CB 0.136 32.673 32.500 0.063 0.000 0.910 110 K HN 0.476 nan 8.250 nan 0.000 0.484 111 K N 2.736 123.155 120.400 0.032 0.000 2.640 111 K HA 0.299 4.619 4.320 -0.000 0.000 0.245 111 K C -2.527 174.081 176.600 0.013 0.000 0.962 111 K CA -1.543 54.761 56.287 0.027 0.000 0.896 111 K CB 1.936 34.452 32.500 0.025 0.000 1.147 111 K HN 0.195 nan 8.250 nan 0.000 0.445 112 P HA 0.209 nan 4.420 nan 0.000 0.279 112 P C -1.246 176.071 177.300 0.029 0.000 1.252 112 P CA -0.690 62.426 63.100 0.026 0.000 0.811 112 P CB 1.068 32.780 31.700 0.021 0.000 1.035 113 K N 0.265 120.701 120.400 0.061 0.000 2.138 113 K HA 0.329 4.649 4.320 -0.000 0.000 0.263 113 K C -0.064 176.595 176.600 0.098 0.000 0.965 113 K CA -0.803 55.533 56.287 0.081 0.000 0.868 113 K CB 1.681 34.272 32.500 0.152 0.000 1.083 113 K HN 0.423 nan 8.250 nan 0.000 0.443 114 E N 1.669 121.898 120.200 0.049 0.000 2.415 114 E HA -0.097 4.253 4.350 -0.000 0.000 0.262 114 E C -0.676 176.131 176.600 0.346 0.000 1.038 114 E CA -0.282 56.179 56.400 0.101 0.000 0.921 114 E CB 0.675 30.312 29.700 -0.105 0.000 0.950 114 E HN 0.598 nan 8.360 nan 0.000 0.438 115 D N 5.285 125.859 120.400 0.290 0.000 2.363 115 D HA 0.007 4.647 4.640 -0.000 0.000 0.263 115 D C -1.513 175.045 176.300 0.430 0.000 1.258 115 D CA -1.828 52.352 54.000 0.300 0.000 0.907 115 D CB 1.110 42.041 40.800 0.218 0.000 1.107 115 D HN 0.260 nan 8.370 nan 0.000 0.495 116 P HA 0.011 nan 4.420 nan 0.000 0.225 116 P C 0.739 178.010 177.300 -0.048 0.000 1.148 116 P CA 0.757 63.798 63.100 -0.099 0.000 0.779 116 P CB 0.063 31.490 31.700 -0.455 0.000 0.780 117 G N 1.210 110.107 108.800 0.162 0.000 2.782 117 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.228 117 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.228 117 G C -1.975 172.942 174.900 0.028 0.000 1.372 117 G CA -0.010 45.182 45.100 0.153 0.000 0.862 117 G HN 0.082 nan 8.290 nan 0.000 0.547 118 P HA 0.331 nan 4.420 nan 0.000 0.235 118 P C 0.699 177.906 177.300 -0.155 0.000 1.177 118 P CA 1.720 64.870 63.100 0.083 0.000 0.785 118 P CB 0.347 32.133 31.700 0.143 0.000 0.885 119 A N 0.446 123.093 122.820 -0.287 0.000 2.337 119 A HA 0.750 5.070 4.320 -0.000 0.000 0.331 119 A C -0.083 177.142 177.584 -0.598 0.000 1.137 119 A CA -0.599 51.151 52.037 -0.478 0.000 0.807 119 A CB 1.376 19.982 19.000 -0.655 0.000 1.250 119 A HN -0.120 nan 8.150 nan 0.000 0.468 120 R N 0.445 120.599 120.500 -0.577 0.000 2.686 120 R HA 0.495 4.835 4.340 -0.000 0.000 0.283 120 R C -1.384 174.630 176.300 -0.477 0.000 0.978 120 R CA -0.727 55.055 56.100 -0.531 0.000 0.897 120 R CB 1.698 31.702 30.300 -0.494 0.000 1.192 120 R HN 0.576 nan 8.270 nan 0.000 0.457 121 V N 4.339 124.055 119.914 -0.329 0.000 2.432 121 V HA 0.370 4.490 4.120 -0.000 0.000 0.275 121 V C -0.303 175.663 176.094 -0.215 0.000 1.043 121 V CA -0.603 61.538 62.300 -0.265 0.000 0.925 121 V CB 0.886 32.649 31.823 -0.099 0.000 0.985 121 V HN 0.463 nan 8.190 nan 0.000 0.466 122 I N 8.964 129.269 120.570 -0.441 0.000 2.336 122 I HA 0.504 4.674 4.170 -0.000 0.000 0.292 122 I C -0.358 175.509 176.117 -0.416 0.000 0.991 122 I CA -0.278 60.713 61.300 -0.515 0.000 1.227 122 I CB 0.917 38.427 38.000 -0.815 0.000 1.366 122 I HN 0.811 nan 8.210 nan 0.000 0.466 123 Y N 2.339 122.410 120.300 -0.382 0.000 2.588 123 Y HA 0.694 5.244 4.550 -0.000 0.000 0.343 123 Y C 0.130 175.932 175.900 -0.163 0.000 1.065 123 Y CA -1.625 56.293 58.100 -0.303 0.000 1.038 123 Y CB 0.367 38.689 38.460 -0.230 0.000 1.297 123 Y HN 0.578 nan 8.280 nan 0.000 0.467 124 T N -0.744 113.767 114.554 -0.072 0.000 2.899 124 T HA 0.351 4.701 4.350 -0.000 0.000 0.295 124 T C -1.083 173.573 174.700 -0.074 0.000 1.033 124 T CA -0.289 61.764 62.100 -0.080 0.000 1.084 124 T CB 0.925 69.762 68.868 -0.052 0.000 0.979 124 T HN 0.781 nan 8.240 nan 0.000 0.532 125 Y N 3.678 123.801 120.300 -0.296 0.000 2.341 125 Y HA 0.514 5.064 4.550 -0.000 0.000 0.337 125 Y C -2.155 173.564 175.900 -0.301 0.000 1.014 125 Y CA -2.591 55.267 58.100 -0.403 0.000 1.111 125 Y CB 2.515 40.387 38.460 -0.979 0.000 1.194 125 Y HN 0.486 nan 8.280 nan 0.000 0.462 126 P HA 0.232 nan 4.420 nan 0.000 0.282 126 P C -0.767 176.304 177.300 -0.380 0.000 1.373 126 P CA 0.305 62.814 63.100 -0.985 0.000 1.001 126 P CB 0.414 31.335 31.700 -1.298 0.000 1.489 127 N N 0.950 119.516 118.700 -0.224 0.000 2.336 127 N HA 0.077 4.817 4.740 -0.000 0.000 0.189 127 N C -0.118 175.378 175.510 -0.023 0.000 1.113 127 N CA -0.221 52.768 53.050 -0.101 0.000 0.858 127 N CB -0.266 38.173 38.487 -0.079 0.000 0.970 127 N HN -0.086 nan 8.380 nan 0.000 0.471 128 K N 0.502 120.904 120.400 0.004 0.000 3.257 128 K HA -0.150 4.170 4.320 -0.000 0.000 0.270 128 K C -0.981 175.641 176.600 0.037 0.000 0.984 128 K CA 0.035 56.370 56.287 0.081 0.000 0.739 128 K CB -1.671 30.796 32.500 -0.054 0.000 1.351 128 K HN 0.029 nan 8.250 nan 0.000 0.463 129 V N 1.955 121.891 119.914 0.037 0.000 2.488 129 V HA 0.110 4.230 4.120 -0.000 0.000 0.277 129 V C 0.482 176.604 176.094 0.047 0.000 1.046 129 V CA -0.387 61.938 62.300 0.041 0.000 0.986 129 V CB 0.292 32.122 31.823 0.012 0.000 0.989 129 V HN 0.264 nan 8.190 nan 0.000 0.475 130 F N 5.107 125.016 119.950 -0.068 0.000 2.538 130 F HA 0.149 4.676 4.527 -0.000 0.000 0.371 130 F C 0.995 176.719 175.800 -0.127 0.000 1.087 130 F CA 0.117 58.050 58.000 -0.111 0.000 1.250 130 F CB 0.627 39.562 39.000 -0.109 0.000 1.110 130 F HN 0.581 nan 8.300 nan 0.000 0.570 131 c N 3.283 121.256 118.600 -1.046 0.000 2.426 131 c HA 0.732 5.302 4.570 -0.000 0.000 0.318 131 c C 0.989 174.434 174.090 -1.076 0.000 1.451 131 c CA 0.355 56.112 56.329 -0.953 0.000 2.090 131 c CB -0.249 41.516 42.510 -1.241 0.000 2.151 131 c HN 1.068 nan 8.230 nan 0.000 0.608 132 G N -0.226 107.669 108.800 -1.507 0.000 2.342 132 G HA2 0.468 4.428 3.960 -0.000 0.000 0.297 132 G HA3 0.468 4.428 3.960 -0.000 0.000 0.297 132 G C -1.951 172.252 174.900 -1.161 0.000 1.313 132 G CA -0.335 44.031 45.100 -1.222 0.000 0.830 132 G HN -0.042 nan 8.290 nan 0.000 0.506 133 I N 1.393 121.186 120.570 -1.294 0.000 2.378 133 I HA 0.604 4.774 4.170 -0.000 0.000 0.291 133 I C 0.435 176.305 176.117 -0.412 0.000 0.992 133 I CA -0.924 59.883 61.300 -0.822 0.000 1.154 133 I CB 0.731 38.224 38.000 -0.846 0.000 1.315 133 I HN 0.649 nan 8.210 nan 0.000 0.448 134 V N 2.666 122.343 119.914 -0.395 0.000 3.001 134 V HA 1.077 5.197 4.120 -0.000 0.000 0.314 134 V C -0.464 175.432 176.094 -0.331 0.000 1.099 134 V CA -0.656 61.483 62.300 -0.268 0.000 0.989 134 V CB 1.926 33.588 31.823 -0.268 0.000 1.040 134 V HN 0.953 nan 8.190 nan 0.000 0.434 135 A N 0.879 123.556 122.820 -0.238 0.000 2.612 135 A HA 0.740 5.060 4.320 -0.000 0.000 0.293 135 A C -1.007 176.479 177.584 -0.164 0.000 1.075 135 A CA -0.739 51.150 52.037 -0.248 0.000 0.680 135 A CB 1.237 20.154 19.000 -0.138 0.000 1.279 135 A HN 1.074 nan 8.150 nan 0.000 0.411 136 H N 1.116 120.160 119.070 -0.044 0.000 2.707 136 H HA 0.161 4.717 4.556 -0.000 0.000 0.359 136 H C 0.835 176.154 175.328 -0.015 0.000 1.113 136 H CA 0.533 56.565 56.048 -0.026 0.000 1.422 136 H CB 1.190 30.939 29.762 -0.022 0.000 1.443 136 H HN 0.764 nan 8.280 nan 0.000 0.591 137 Q N 1.567 121.430 119.800 0.106 0.000 2.137 137 Q HA -0.004 4.336 4.340 -0.000 0.000 0.198 137 Q C 0.573 176.579 176.000 0.012 0.000 0.960 137 Q CA 0.847 56.675 55.803 0.043 0.000 0.847 137 Q CB 0.595 29.335 28.738 0.004 0.000 0.915 137 Q HN 0.363 nan 8.270 nan 0.000 0.448 138 R N -0.145 120.320 120.500 -0.058 0.000 2.409 138 R HA 0.382 4.722 4.340 -0.000 0.000 0.313 138 R C -0.003 176.206 176.300 -0.152 0.000 0.953 138 R CA 0.388 56.367 56.100 -0.201 0.000 0.849 138 R CB 0.902 30.898 30.300 -0.506 0.000 1.171 138 R HN 0.253 nan 8.270 nan 0.000 0.458 139 G N 3.412 112.260 108.800 0.081 0.000 2.582 139 G HA2 -0.390 3.570 3.960 -0.000 0.000 0.288 139 G HA3 -0.390 3.570 3.960 -0.000 0.000 0.288 139 G C -0.194 174.774 174.900 0.113 0.000 1.247 139 G CA 0.402 45.631 45.100 0.216 0.000 0.972 139 G HN 0.790 nan 8.290 nan 0.000 0.557 140 N N 0.871 119.599 118.700 0.046 0.000 2.535 140 N HA 0.399 5.139 4.740 -0.000 0.000 0.294 140 N C 0.027 175.298 175.510 -0.398 0.000 1.408 140 N CA 0.220 53.272 53.050 0.002 0.000 0.927 140 N CB 0.870 39.423 38.487 0.110 0.000 1.276 140 N HN 0.703 nan 8.380 nan 0.000 0.505 141 Q N -0.136 119.233 119.800 -0.718 0.000 2.590 141 Q HA 0.609 4.949 4.340 -0.000 0.000 0.295 141 Q C -0.359 175.258 176.000 -0.638 0.000 0.973 141 Q CA -0.440 54.943 55.803 -0.700 0.000 0.768 141 Q CB 1.935 30.513 28.738 -0.268 0.000 1.479 141 Q HN 0.153 nan 8.270 nan 0.000 0.419 142 G N 1.409 110.021 108.800 -0.313 0.000 2.500 142 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.209 142 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.209 142 G C -1.314 173.650 174.900 0.106 0.000 1.283 142 G CA -0.213 44.831 45.100 -0.094 0.000 0.960 142 G HN 0.989 nan 8.290 nan 0.000 0.528 143 D N -0.430 120.041 120.400 0.120 0.000 2.411 143 D HA 0.584 5.224 4.640 -0.000 0.000 0.251 143 D C 0.493 176.910 176.300 0.195 0.000 1.201 143 D CA -0.536 53.548 54.000 0.139 0.000 0.996 143 D CB 0.619 41.447 40.800 0.047 0.000 1.101 143 D HN 0.616 nan 8.370 nan 0.000 0.504 144 L N -0.270 121.016 121.223 0.104 0.000 2.322 144 L HA 0.515 4.855 4.340 -0.000 0.000 0.281 144 L C 0.329 177.214 176.870 0.026 0.000 1.014 144 L CA -0.835 53.992 54.840 -0.021 0.000 0.815 144 L CB 1.203 43.218 42.059 -0.073 0.000 1.247 144 L HN 0.218 nan 8.230 nan 0.000 0.421 145 R N 2.527 123.016 120.500 -0.018 0.000 2.670 145 R HA 0.483 4.823 4.340 -0.000 0.000 0.289 145 R C -1.061 175.231 176.300 -0.015 0.000 0.965 145 R CA -1.266 54.832 56.100 -0.004 0.000 0.899 145 R CB 2.446 32.749 30.300 0.006 0.000 1.173 145 R HN 0.309 nan 8.270 nan 0.000 0.456 146 L N 2.317 123.533 121.223 -0.011 0.000 2.540 146 L HA 0.002 4.342 4.340 -0.000 0.000 0.276 146 L C -0.362 176.583 176.870 0.124 0.000 1.212 146 L CA 0.376 55.240 54.840 0.040 0.000 0.893 146 L CB 0.164 42.220 42.059 -0.005 0.000 1.138 146 L HN 0.677 nan 8.230 nan 0.000 0.491 147 c N 2.486 121.223 118.600 0.229 0.000 2.411 147 c HA 0.672 5.242 4.570 -0.000 0.000 0.358 147 c C 0.722 175.037 174.090 0.375 0.000 1.349 147 c CA -0.446 56.056 56.329 0.289 0.000 2.326 147 c CB 0.955 43.658 42.510 0.320 0.000 2.166 147 c HN 0.949 nan 8.230 nan 0.000 0.609 148 S N 0.753 116.605 115.700 0.254 0.000 2.651 148 S HA 0.791 5.261 4.470 -0.000 0.000 0.291 148 S C -0.705 173.864 174.600 -0.052 0.000 1.141 148 S CA -0.302 57.953 58.200 0.093 0.000 1.027 148 S CB 1.155 64.374 63.200 0.032 0.000 1.043 148 S HN 1.061 nan 8.310 nan 0.000 0.530 149 H N 0.000 118.777 119.070 -0.489 0.000 2.539 149 H HA 0.000 4.556 4.556 0.000 0.000 0.296 149 H CA 0.000 55.630 56.048 -0.697 0.000 1.023 149 H CB 0.000 28.718 29.762 -1.740 0.000 1.292 149 H HN 0.000 nan 8.280 nan 0.000 0.496