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 1uac_1_Y DATA FIRST_RESID 1 DATA SEQUENCE KVYGRcELAA AMKRLGLDNY RGYSLGNWVc AAKFESNFNT HATNRNTDGS DATA SEQUENCE TDYGILQINS RWWcNDGRTP GSKNLcNIPc SALLSSDITA SVNcAKKIAS DATA SEQUENCE GGNGMNAWVA WRNRcKGTDV HAWIRGcRL 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.515 176.600 -0.142 0.000 0.988 1 K CA 0.000 56.138 56.287 -0.249 0.000 0.838 1 K CB 0.000 32.359 32.500 -0.236 0.000 1.064 2 V N 5.014 124.873 119.914 -0.092 0.000 2.350 2 V HA 0.359 4.479 4.120 -0.000 0.000 0.276 2 V C -0.701 175.392 176.094 -0.002 0.000 1.028 2 V CA -0.533 61.784 62.300 0.029 0.000 0.860 2 V CB 0.514 32.369 31.823 0.052 0.000 0.990 2 V HN 0.595 nan 8.190 nan 0.000 0.453 3 Y N 2.630 122.923 120.300 -0.012 0.000 2.301 3 Y HA 0.552 5.102 4.550 -0.001 0.000 0.328 3 Y C 1.170 176.987 175.900 -0.138 0.000 1.242 3 Y CA 0.590 58.628 58.100 -0.103 0.000 1.323 3 Y CB 1.097 39.435 38.460 -0.203 0.000 1.266 3 Y HN 0.701 nan 8.280 nan 0.000 0.527 4 G N 1.780 110.575 108.800 -0.009 0.000 2.537 4 G HA2 0.198 4.158 3.960 -0.000 0.000 0.273 4 G HA3 0.198 4.158 3.960 -0.000 0.000 0.273 4 G C 0.704 175.450 174.900 -0.257 0.000 1.189 4 G CA -0.576 44.492 45.100 -0.053 0.000 0.881 4 G HN 0.801 nan 8.290 nan 0.000 0.535 5 R N -0.331 120.045 120.500 -0.206 0.000 2.113 5 R HA -0.160 4.180 4.340 -0.000 0.000 0.231 5 R C 2.600 178.803 176.300 -0.161 0.000 1.129 5 R CA 2.485 58.438 56.100 -0.244 0.000 0.915 5 R CB -0.824 29.541 30.300 0.108 0.000 0.837 5 R HN 0.556 nan 8.270 nan 0.000 0.430 6 c N 0.515 119.085 118.600 -0.051 0.000 2.425 6 c HA -0.078 4.491 4.570 -0.000 0.000 0.277 6 c C 2.565 176.633 174.090 -0.037 0.000 1.280 6 c CA 1.001 57.315 56.329 -0.025 0.000 1.744 6 c CB -0.978 41.530 42.510 -0.004 0.000 1.989 6 c HN 0.686 nan 8.230 nan 0.000 0.491 7 E N 0.650 120.831 120.200 -0.032 0.000 2.070 7 E HA -0.274 4.076 4.350 -0.000 0.000 0.197 7 E C 2.036 178.661 176.600 0.041 0.000 1.004 7 E CA 1.382 57.796 56.400 0.023 0.000 0.805 7 E CB -0.263 29.467 29.700 0.050 0.000 0.744 7 E HN 0.478 nan 8.360 nan 0.000 0.451 8 L N 0.944 122.126 121.223 -0.068 0.000 2.042 8 L HA -0.117 4.223 4.340 -0.000 0.000 0.210 8 L C 2.330 179.073 176.870 -0.210 0.000 1.076 8 L CA 2.232 56.892 54.840 -0.300 0.000 0.749 8 L CB -0.850 40.867 42.059 -0.571 0.000 0.893 8 L HN 0.242 nan 8.230 nan 0.000 0.432 9 A N -0.667 122.073 122.820 -0.133 0.000 1.940 9 A HA -0.139 4.181 4.320 -0.000 0.000 0.219 9 A C 2.425 179.975 177.584 -0.057 0.000 1.176 9 A CA 1.863 53.864 52.037 -0.060 0.000 0.631 9 A CB -1.095 17.904 19.000 -0.001 0.000 0.814 9 A HN 0.562 nan 8.150 nan 0.000 0.446 10 A N -0.481 122.311 122.820 -0.047 0.000 1.968 10 A HA 0.270 4.590 4.320 -0.000 0.000 0.217 10 A C 2.423 179.975 177.584 -0.053 0.000 1.169 10 A CA 1.743 53.760 52.037 -0.034 0.000 0.638 10 A CB -0.764 18.228 19.000 -0.014 0.000 0.812 10 A HN 0.967 nan 8.150 nan 0.000 0.446 11 A N -0.407 122.370 122.820 -0.072 0.000 1.929 11 A HA -0.022 4.298 4.320 -0.000 0.000 0.216 11 A C 2.212 179.711 177.584 -0.141 0.000 1.176 11 A CA 1.538 53.522 52.037 -0.089 0.000 0.628 11 A CB -0.495 18.444 19.000 -0.101 0.000 0.816 11 A HN 0.504 nan 8.150 nan 0.000 0.444 12 M N -0.681 118.814 119.600 -0.175 0.000 2.175 12 M HA -0.138 4.342 4.480 -0.000 0.000 0.264 12 M C 2.201 178.383 176.300 -0.196 0.000 1.063 12 M CA 1.947 57.114 55.300 -0.222 0.000 1.119 12 M CB -0.305 32.165 32.600 -0.217 0.000 1.377 12 M HN 0.398 nan 8.290 nan 0.000 0.415 13 K N 1.705 122.032 120.400 -0.122 0.000 2.002 13 K HA -0.183 4.137 4.320 -0.000 0.000 0.209 13 K C 1.892 178.439 176.600 -0.088 0.000 1.048 13 K CA 1.908 58.143 56.287 -0.087 0.000 0.930 13 K CB -0.417 32.056 32.500 -0.045 0.000 0.714 13 K HN 0.417 nan 8.250 nan 0.000 0.438 14 R N 0.300 120.753 120.500 -0.080 0.000 2.120 14 R HA -0.067 4.273 4.340 -0.000 0.000 0.234 14 R C 1.550 177.793 176.300 -0.094 0.000 1.123 14 R CA 1.677 57.734 56.100 -0.070 0.000 0.975 14 R CB -0.673 29.594 30.300 -0.055 0.000 0.866 14 R HN 0.248 nan 8.270 nan 0.000 0.446 15 L N 0.999 122.142 121.223 -0.134 0.000 2.645 15 L HA 0.296 4.636 4.340 -0.000 0.000 0.234 15 L C 0.619 177.356 176.870 -0.221 0.000 1.165 15 L CA 0.443 55.182 54.840 -0.168 0.000 0.944 15 L CB 0.439 42.382 42.059 -0.194 0.000 1.149 15 L HN 0.696 nan 8.230 nan 0.000 0.446 16 G N -0.121 108.566 108.800 -0.188 0.000 2.137 16 G HA2 -0.270 3.689 3.960 -0.000 0.000 0.237 16 G HA3 -0.270 3.689 3.960 -0.000 0.000 0.237 16 G C 0.598 175.332 174.900 -0.277 0.000 1.002 16 G CA 0.111 45.102 45.100 -0.182 0.000 0.702 16 G HN 0.355 nan 8.290 nan 0.000 0.515 17 L N -0.257 120.735 121.223 -0.385 0.000 2.529 17 L HA 0.217 4.557 4.340 -0.000 0.000 0.223 17 L C 1.125 177.860 176.870 -0.226 0.000 1.113 17 L CA 0.027 54.499 54.840 -0.613 0.000 0.861 17 L CB 0.135 41.487 42.059 -1.178 0.000 1.012 17 L HN 0.229 nan 8.230 nan 0.000 0.461 18 D N 1.220 121.578 120.400 -0.069 0.000 2.358 18 D HA 0.010 4.650 4.640 -0.000 0.000 0.258 18 D C 0.335 176.717 176.300 0.136 0.000 1.223 18 D CA 0.360 54.406 54.000 0.076 0.000 0.886 18 D CB 0.069 40.897 40.800 0.046 0.000 1.120 18 D HN 0.128 nan 8.370 nan 0.000 0.482 19 N N 1.983 120.824 118.700 0.235 0.000 2.741 19 N HA -0.315 4.424 4.740 -0.000 0.000 0.250 19 N C -0.915 174.730 175.510 0.224 0.000 1.115 19 N CA 0.181 53.351 53.050 0.201 0.000 0.724 19 N CB -1.505 37.041 38.487 0.098 0.000 1.090 19 N HN 0.456 nan 8.380 nan 0.000 0.558 20 Y N 1.985 122.397 120.300 0.186 0.000 2.605 20 Y HA 0.103 4.653 4.550 -0.000 0.000 0.336 20 Y C 0.889 176.937 175.900 0.248 0.000 1.111 20 Y CA -0.001 58.188 58.100 0.148 0.000 1.422 20 Y CB 0.266 38.752 38.460 0.043 0.000 1.193 20 Y HN 0.066 nan 8.280 nan 0.000 0.526 21 R N 4.222 124.540 120.500 -0.302 0.000 3.651 21 R HA -0.192 4.148 4.340 -0.000 0.000 0.292 21 R C 1.043 177.219 176.300 -0.208 0.000 1.161 21 R CA 0.911 56.839 56.100 -0.286 0.000 0.787 21 R CB -2.135 27.932 30.300 -0.388 0.000 1.249 21 R HN 1.471 nan 8.270 nan 0.000 0.476 22 G N -1.483 107.243 108.800 -0.124 0.000 2.184 22 G HA2 -0.387 3.572 3.960 -0.000 0.000 0.264 22 G HA3 -0.387 3.572 3.960 -0.000 0.000 0.264 22 G C -0.189 174.627 174.900 -0.140 0.000 0.975 22 G CA 0.677 45.684 45.100 -0.155 0.000 0.642 22 G HN 0.386 nan 8.290 nan 0.000 0.536 23 Y N 2.105 122.506 120.300 0.169 0.000 2.367 23 Y HA 0.529 5.079 4.550 -0.000 0.000 0.342 23 Y C 1.223 177.303 175.900 0.300 0.000 0.979 23 Y CA -0.420 57.783 58.100 0.172 0.000 1.161 23 Y CB 1.153 39.628 38.460 0.025 0.000 1.155 23 Y HN 0.385 nan 8.280 nan 0.000 0.503 24 S N 3.468 119.358 115.700 0.318 0.000 2.566 24 S HA -0.030 4.439 4.470 -0.000 0.000 0.280 24 S C 1.268 176.082 174.600 0.356 0.000 1.343 24 S CA -0.621 57.729 58.200 0.250 0.000 1.036 24 S CB 0.592 63.864 63.200 0.121 0.000 0.866 24 S HN 0.923 nan 8.310 nan 0.000 0.526 25 L N 2.405 123.802 121.223 0.291 0.000 2.127 25 L HA -0.037 4.303 4.340 -0.000 0.000 0.211 25 L C 2.499 179.577 176.870 0.346 0.000 1.089 25 L CA 1.793 56.830 54.840 0.329 0.000 0.757 25 L CB -1.335 40.823 42.059 0.166 0.000 0.899 25 L HN 1.052 nan 8.230 nan 0.000 0.434 26 G N -0.481 108.487 108.800 0.280 0.000 2.462 26 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.220 26 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.220 26 G C 1.339 176.374 174.900 0.226 0.000 1.121 26 G CA 0.549 45.830 45.100 0.301 0.000 0.758 26 G HN 0.400 nan 8.290 nan 0.000 0.559 27 N N 0.357 119.164 118.700 0.179 0.000 2.069 27 N HA -0.124 4.615 4.740 -0.000 0.000 0.191 27 N C 1.963 177.343 175.510 -0.216 0.000 1.031 27 N CA 1.451 54.510 53.050 0.014 0.000 0.852 27 N CB -0.300 38.074 38.487 -0.188 0.000 1.018 27 N HN 0.602 nan 8.380 nan 0.000 0.423 28 W N 1.000 122.231 121.300 -0.115 0.000 2.418 28 W HA 0.060 4.719 4.660 -0.001 0.000 0.292 28 W C 2.327 178.725 176.519 -0.201 0.000 1.213 28 W CA -0.152 57.035 57.345 -0.263 0.000 1.283 28 W CB -0.925 28.382 29.460 -0.256 0.000 1.119 28 W HN -0.206 nan 8.180 nan 0.000 0.542 29 V N -0.192 119.794 119.914 0.122 0.000 2.358 29 V HA -0.327 3.792 4.120 -0.000 0.000 0.246 29 V C 2.269 178.287 176.094 -0.127 0.000 1.047 29 V CA 1.765 64.127 62.300 0.104 0.000 1.035 29 V CB -1.234 30.711 31.823 0.204 0.000 0.658 29 V HN 0.413 nan 8.190 nan 0.000 0.452 30 c N 0.332 118.713 118.600 -0.366 0.000 2.413 30 c HA -0.147 4.423 4.570 -0.000 0.000 0.277 30 c C 3.123 176.950 174.090 -0.439 0.000 1.228 30 c CA 1.043 56.875 56.329 -0.828 0.000 1.731 30 c CB -1.201 40.979 42.510 -0.550 0.000 2.042 30 c HN 0.597 nan 8.230 nan 0.000 0.468 31 A N 0.225 122.911 122.820 -0.222 0.000 1.883 31 A HA 0.033 4.352 4.320 -0.000 0.000 0.217 31 A C 2.446 179.893 177.584 -0.229 0.000 1.186 31 A CA 2.429 54.345 52.037 -0.203 0.000 0.624 31 A CB -1.203 17.506 19.000 -0.485 0.000 0.822 31 A HN 0.843 nan 8.150 nan 0.000 0.444 32 A N -0.338 122.352 122.820 -0.218 0.000 1.933 32 A HA -0.163 4.157 4.320 -0.000 0.000 0.218 32 A C 2.165 179.572 177.584 -0.294 0.000 1.175 32 A CA 1.959 53.920 52.037 -0.127 0.000 0.628 32 A CB -0.446 18.590 19.000 0.059 0.000 0.814 32 A HN 0.449 nan 8.150 nan 0.000 0.444 33 K N -0.961 119.075 120.400 -0.607 0.000 2.032 33 K HA -0.164 4.156 4.320 -0.000 0.000 0.209 33 K C 1.396 177.499 176.600 -0.828 0.000 1.048 33 K CA 1.777 57.340 56.287 -1.208 0.000 0.927 33 K CB -0.371 31.202 32.500 -1.544 0.000 0.712 33 K HN 0.426 nan 8.250 nan 0.000 0.441 34 F N 1.198 120.926 119.950 -0.369 0.000 2.698 34 F HA 0.098 4.625 4.527 -0.001 0.000 0.295 34 F C 2.352 178.078 175.800 -0.123 0.000 1.124 34 F CA 0.299 58.169 58.000 -0.217 0.000 1.426 34 F CB 0.119 39.011 39.000 -0.179 0.000 1.120 34 F HN 0.016 nan 8.300 nan 0.000 0.583 35 E N -0.141 120.078 120.200 0.031 0.000 2.033 35 E HA -0.086 4.264 4.350 -0.000 0.000 0.189 35 E C 1.927 178.546 176.600 0.031 0.000 0.979 35 E CA 1.719 58.158 56.400 0.065 0.000 0.802 35 E CB -0.342 29.402 29.700 0.075 0.000 0.763 35 E HN 0.339 nan 8.360 nan 0.000 0.449 36 S N -1.355 114.324 115.700 -0.034 0.000 2.893 36 S HA 0.125 4.595 4.470 -0.000 0.000 0.258 36 S C 0.318 174.878 174.600 -0.066 0.000 1.034 36 S CA 0.122 58.314 58.200 -0.014 0.000 1.167 36 S CB -0.291 62.931 63.200 0.037 0.000 1.137 36 S HN 0.301 nan 8.310 nan 0.000 0.650 37 N N 0.946 119.513 118.700 -0.221 0.000 2.725 37 N HA -0.205 4.535 4.740 -0.000 0.000 0.249 37 N C -0.935 174.484 175.510 -0.152 0.000 1.103 37 N CA 0.651 53.507 53.050 -0.324 0.000 0.707 37 N CB -1.024 37.380 38.487 -0.138 0.000 1.043 37 N HN 0.496 nan 8.380 nan 0.000 0.553 38 F N -2.573 117.354 119.950 -0.037 0.000 3.043 38 F HA -0.219 4.307 4.527 -0.001 0.000 0.290 38 F C 0.404 176.236 175.800 0.052 0.000 0.844 38 F CA 0.663 58.664 58.000 0.002 0.000 1.184 38 F CB -2.178 36.847 39.000 0.042 0.000 1.246 38 F HN 0.300 nan 8.300 nan 0.000 0.536 39 N N 0.504 119.311 118.700 0.178 0.000 2.417 39 N HA 0.380 5.120 4.740 -0.000 0.000 0.274 39 N C 0.991 176.543 175.510 0.069 0.000 0.987 39 N CA 0.372 53.487 53.050 0.108 0.000 0.912 39 N CB 1.372 39.905 38.487 0.077 0.000 1.177 39 N HN 0.131 nan 8.380 nan 0.000 0.490 40 T N 0.030 114.579 114.554 -0.007 0.000 3.118 40 T HA 0.021 4.371 4.350 -0.000 0.000 0.260 40 T C 0.602 175.352 174.700 0.084 0.000 1.139 40 T CA 0.954 63.060 62.100 0.010 0.000 1.085 40 T CB -0.184 68.678 68.868 -0.010 0.000 0.934 40 T HN 0.466 nan 8.240 nan 0.000 0.518 41 H N 0.915 120.048 119.070 0.106 0.000 2.652 41 H HA 0.622 5.179 4.556 0.000 0.000 0.274 41 H C 1.257 176.629 175.328 0.075 0.000 1.021 41 H CA -0.843 55.260 56.048 0.091 0.000 1.187 41 H CB -0.433 29.372 29.762 0.072 0.000 1.505 41 H HN 0.504 nan 8.280 nan 0.000 0.530 42 A N 2.132 125.052 122.820 0.168 0.000 2.591 42 A HA 0.247 4.567 4.320 -0.000 0.000 0.244 42 A C 0.748 178.369 177.584 0.062 0.000 1.031 42 A CA 0.925 53.022 52.037 0.099 0.000 0.767 42 A CB -0.394 18.655 19.000 0.081 0.000 0.942 42 A HN 0.412 nan 8.150 nan 0.000 0.514 43 T N 0.339 114.890 114.554 -0.006 0.000 2.903 43 T HA 0.719 5.069 4.350 -0.000 0.000 0.299 43 T C -0.864 173.758 174.700 -0.129 0.000 1.093 43 T CA -1.062 60.954 62.100 -0.139 0.000 1.002 43 T CB 1.758 70.526 68.868 -0.165 0.000 1.127 43 T HN 0.502 nan 8.240 nan 0.000 0.488 44 N N 0.725 119.314 118.700 -0.185 0.000 2.572 44 N HA 0.369 5.109 4.740 -0.000 0.000 0.287 44 N C -1.130 174.317 175.510 -0.105 0.000 1.136 44 N CA -0.542 52.449 53.050 -0.098 0.000 0.900 44 N CB 2.740 41.204 38.487 -0.039 0.000 1.484 44 N HN 0.613 nan 8.380 nan 0.000 0.526 45 R N 1.276 121.728 120.500 -0.081 0.000 2.531 45 R HA 0.451 4.791 4.340 -0.000 0.000 0.273 45 R C -0.373 175.906 176.300 -0.035 0.000 1.070 45 R CA -0.334 55.727 56.100 -0.066 0.000 1.112 45 R CB 0.654 30.924 30.300 -0.050 0.000 1.049 45 R HN 0.482 nan 8.270 nan 0.000 0.508 46 N N -0.206 118.478 118.700 -0.027 0.000 2.265 46 N HA 0.053 4.792 4.740 -0.000 0.000 0.300 46 N C 0.527 176.027 175.510 -0.017 0.000 1.148 46 N CA -0.307 52.734 53.050 -0.015 0.000 0.772 46 N CB 1.860 40.342 38.487 -0.008 0.000 1.434 46 N HN 0.692 nan 8.380 nan 0.000 0.481 47 T N -0.942 113.605 114.554 -0.012 0.000 2.714 47 T HA -0.255 4.095 4.350 -0.000 0.000 0.268 47 T C 0.936 175.623 174.700 -0.021 0.000 1.036 47 T CA 2.004 64.097 62.100 -0.013 0.000 1.148 47 T CB -0.436 68.427 68.868 -0.008 0.000 0.856 47 T HN 0.683 nan 8.240 nan 0.000 0.462 48 D N 0.299 120.682 120.400 -0.028 0.000 2.352 48 D HA 0.180 4.820 4.640 -0.000 0.000 0.232 48 D C 1.651 177.919 176.300 -0.054 0.000 1.055 48 D CA 0.911 54.884 54.000 -0.046 0.000 0.891 48 D CB -0.808 39.954 40.800 -0.064 0.000 0.897 48 D HN 0.764 nan 8.370 nan 0.000 0.529 49 G N 0.293 109.070 108.800 -0.038 0.000 2.217 49 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.246 49 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.246 49 G C 0.493 175.377 174.900 -0.027 0.000 0.990 49 G CA 0.507 45.587 45.100 -0.032 0.000 0.627 49 G HN 0.809 nan 8.290 nan 0.000 0.522 50 S N -0.553 115.124 115.700 -0.038 0.000 2.655 50 S HA 0.763 5.233 4.470 -0.000 0.000 0.265 50 S C -0.068 174.534 174.600 0.002 0.000 1.240 50 S CA 0.722 58.914 58.200 -0.014 0.000 0.986 50 S CB 2.078 65.248 63.200 -0.049 0.000 0.985 50 S HN 0.791 nan 8.310 nan 0.000 0.562 51 T N 1.281 115.862 114.554 0.045 0.000 2.952 51 T HA 0.389 4.739 4.350 -0.000 0.000 0.305 51 T C -1.761 172.905 174.700 -0.056 0.000 1.064 51 T CA -0.713 61.330 62.100 -0.095 0.000 1.008 51 T CB 1.377 70.084 68.868 -0.268 0.000 1.078 51 T HN 0.631 nan 8.240 nan 0.000 0.459 52 D N 1.999 122.328 120.400 -0.118 0.000 2.304 52 D HA 0.353 4.993 4.640 -0.000 0.000 0.250 52 D C -0.803 175.417 176.300 -0.133 0.000 1.107 52 D CA 0.248 54.255 54.000 0.011 0.000 0.885 52 D CB 0.827 41.657 40.800 0.050 0.000 1.192 52 D HN 0.408 nan 8.370 nan 0.000 0.436 53 Y N 0.168 120.535 120.300 0.111 0.000 2.391 53 Y HA 0.511 5.060 4.550 -0.001 0.000 0.341 53 Y C 1.051 177.019 175.900 0.112 0.000 0.965 53 Y CA -0.430 57.733 58.100 0.105 0.000 1.067 53 Y CB 2.174 40.692 38.460 0.098 0.000 1.199 53 Y HN 0.665 nan 8.280 nan 0.000 0.450 54 G N 1.736 110.682 108.800 0.243 0.000 2.587 54 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.212 54 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.212 54 G C 0.396 175.377 174.900 0.136 0.000 1.327 54 G CA -0.142 45.072 45.100 0.190 0.000 0.898 54 G HN 0.795 nan 8.290 nan 0.000 0.551 55 I N -0.065 120.565 120.570 0.100 0.000 2.546 55 I HA 0.166 4.336 4.170 -0.000 0.000 0.255 55 I C 1.819 177.966 176.117 0.051 0.000 1.163 55 I CA 1.180 62.519 61.300 0.065 0.000 1.457 55 I CB -0.112 37.895 38.000 0.011 0.000 1.092 55 I HN 0.343 nan 8.210 nan 0.000 0.434 56 L N 0.656 121.929 121.223 0.084 0.000 2.965 56 L HA 0.214 4.554 4.340 -0.000 0.000 0.254 56 L C 0.049 177.101 176.870 0.303 0.000 1.220 56 L CA -0.178 54.735 54.840 0.122 0.000 1.023 56 L CB 0.203 42.318 42.059 0.093 0.000 1.355 56 L HN 0.164 nan 8.230 nan 0.000 0.545 57 Q N 0.943 120.877 119.800 0.223 0.000 2.439 57 Q HA -0.186 4.154 4.340 -0.000 0.000 0.325 57 Q C -0.212 175.942 176.000 0.256 0.000 1.372 57 Q CA 0.971 56.907 55.803 0.221 0.000 0.909 57 Q CB -1.608 27.249 28.738 0.199 0.000 1.167 57 Q HN 0.508 nan 8.270 nan 0.000 0.418 58 I N 0.937 121.668 120.570 0.269 0.000 2.441 58 I HA 0.092 4.262 4.170 -0.000 0.000 0.287 58 I C 1.253 177.574 176.117 0.339 0.000 1.049 58 I CA -0.016 61.426 61.300 0.237 0.000 1.381 58 I CB 0.648 38.752 38.000 0.173 0.000 1.409 58 I HN 0.113 nan 8.210 nan 0.000 0.523 59 N N 3.673 122.609 118.700 0.393 0.000 2.514 59 N HA 0.034 4.774 4.740 -0.000 0.000 0.277 59 N C 0.835 176.545 175.510 0.333 0.000 1.126 59 N CA -0.071 53.193 53.050 0.357 0.000 0.978 59 N CB 1.214 39.894 38.487 0.322 0.000 1.106 59 N HN 0.718 nan 8.380 nan 0.000 0.461 60 S N 2.958 118.791 115.700 0.221 0.000 2.593 60 S HA 0.015 4.485 4.470 -0.000 0.000 0.217 60 S C 1.647 176.223 174.600 -0.040 0.000 0.966 60 S CA -0.073 58.212 58.200 0.141 0.000 0.914 60 S CB 0.199 63.530 63.200 0.218 0.000 0.776 60 S HN 0.645 nan 8.310 nan 0.000 0.523 61 R N 0.314 120.703 120.500 -0.185 0.000 2.062 61 R HA 0.039 4.379 4.340 -0.000 0.000 0.231 61 R C 1.500 177.445 176.300 -0.591 0.000 1.136 61 R CA 1.981 57.772 56.100 -0.515 0.000 0.948 61 R CB -0.202 29.566 30.300 -0.886 0.000 0.845 61 R HN 0.613 nan 8.270 nan 0.000 0.430 62 W N -2.139 118.986 121.300 -0.292 0.000 2.630 62 W HA 0.138 4.799 4.660 0.001 0.000 0.275 62 W C 1.496 177.662 176.519 -0.589 0.000 1.192 62 W CA -0.521 56.445 57.345 -0.632 0.000 1.410 62 W CB -0.182 28.562 29.460 -1.193 0.000 1.075 62 W HN 0.087 nan 8.180 nan 0.000 0.581 63 W N -0.178 121.236 121.300 0.190 0.000 2.907 63 W HA 0.240 4.900 4.660 -0.001 0.000 0.271 63 W C 0.683 177.239 176.519 0.062 0.000 1.253 63 W CA -0.163 57.254 57.345 0.120 0.000 1.501 63 W CB -0.188 29.330 29.460 0.097 0.000 1.047 63 W HN -0.299 nan 8.180 nan 0.000 0.610 64 c N -1.526 117.198 118.600 0.206 0.000 3.241 64 c HA 0.494 5.064 4.570 -0.000 0.000 0.312 64 c C -0.487 173.610 174.090 0.012 0.000 1.350 64 c CA -1.294 55.090 56.329 0.092 0.000 1.415 64 c CB 1.037 43.578 42.510 0.052 0.000 1.770 64 c HN 0.176 nan 8.230 nan 0.000 0.466 65 N N 1.517 120.203 118.700 -0.022 0.000 2.414 65 N HA 0.257 4.997 4.740 -0.000 0.000 0.256 65 N C -0.406 175.056 175.510 -0.079 0.000 1.029 65 N CA 0.180 53.206 53.050 -0.040 0.000 0.948 65 N CB 1.034 39.505 38.487 -0.026 0.000 1.102 65 N HN 0.927 nan 8.380 nan 0.000 0.496 66 D N 2.211 122.575 120.400 -0.061 0.000 2.431 66 D HA 0.155 4.794 4.640 -0.000 0.000 0.213 66 D C 1.111 177.402 176.300 -0.016 0.000 1.130 66 D CA 0.006 53.964 54.000 -0.070 0.000 0.834 66 D CB 0.071 40.848 40.800 -0.038 0.000 0.985 66 D HN 0.707 nan 8.370 nan 0.000 0.504 67 G N 1.898 110.688 108.800 -0.016 0.000 2.205 67 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.261 67 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.261 67 G C 1.003 175.903 174.900 -0.001 0.000 0.980 67 G CA 0.457 45.553 45.100 -0.008 0.000 0.632 67 G HN 0.588 nan 8.290 nan 0.000 0.533 68 R N -0.519 119.985 120.500 0.006 0.000 2.519 68 R HA 0.218 4.557 4.340 -0.000 0.000 0.375 68 R C -0.478 175.819 176.300 -0.005 0.000 0.926 68 R CA 0.436 56.540 56.100 0.007 0.000 1.166 68 R CB -0.094 30.220 30.300 0.025 0.000 1.626 68 R HN 0.250 nan 8.270 nan 0.000 0.529 69 T N 4.593 119.137 114.554 -0.016 0.000 2.756 69 T HA 0.355 4.705 4.350 -0.000 0.000 0.290 69 T C -2.628 172.027 174.700 -0.075 0.000 0.985 69 T CA -1.445 60.630 62.100 -0.043 0.000 0.955 69 T CB 1.920 70.762 68.868 -0.042 0.000 0.930 69 T HN 0.023 nan 8.240 nan 0.000 0.451 70 P HA 0.092 nan 4.420 nan 0.000 0.257 70 P C 1.008 178.228 177.300 -0.134 0.000 1.162 70 P CA 0.718 63.765 63.100 -0.089 0.000 0.762 70 P CB 0.001 31.650 31.700 -0.085 0.000 0.753 71 G N 2.324 111.056 108.800 -0.112 0.000 2.198 71 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.260 71 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.260 71 G C 0.431 175.226 174.900 -0.176 0.000 1.025 71 G CA 0.262 45.285 45.100 -0.129 0.000 0.769 71 G HN 0.789 nan 8.290 nan 0.000 0.507 72 S N -0.886 114.725 115.700 -0.147 0.000 2.626 72 S HA 0.201 4.670 4.470 -0.000 0.000 0.303 72 S C 1.765 176.307 174.600 -0.097 0.000 1.256 72 S CA 0.795 58.911 58.200 -0.140 0.000 1.069 72 S CB 0.546 63.697 63.200 -0.082 0.000 0.807 72 S HN 0.386 nan 8.310 nan 0.000 0.500 73 K N 3.599 123.942 120.400 -0.095 0.000 2.166 73 K HA 0.131 4.451 4.320 -0.000 0.000 0.201 73 K C 0.830 177.426 176.600 -0.006 0.000 1.052 73 K CA 0.749 57.030 56.287 -0.010 0.000 0.969 73 K CB -0.589 31.967 32.500 0.093 0.000 0.761 73 K HN 0.899 nan 8.250 nan 0.000 0.459 74 N N 0.838 119.534 118.700 -0.007 0.000 2.708 74 N HA -0.203 4.536 4.740 -0.000 0.000 0.255 74 N C -0.120 175.430 175.510 0.067 0.000 1.046 74 N CA -0.214 52.858 53.050 0.036 0.000 0.715 74 N CB -0.420 38.078 38.487 0.019 0.000 0.895 74 N HN -0.073 nan 8.380 nan 0.000 0.545 75 L N -0.164 121.109 121.223 0.082 0.000 2.201 75 L HA -0.053 4.287 4.340 -0.000 0.000 0.212 75 L C 2.243 179.243 176.870 0.216 0.000 1.105 75 L CA 1.339 56.252 54.840 0.122 0.000 0.775 75 L CB -0.676 41.413 42.059 0.050 0.000 0.913 75 L HN 0.618 nan 8.230 nan 0.000 0.440 76 c N -0.182 118.579 118.600 0.268 0.000 2.626 76 c HA 0.162 4.732 4.570 -0.000 0.000 0.266 76 c C 1.013 175.172 174.090 0.114 0.000 1.317 76 c CA -0.648 55.799 56.329 0.197 0.000 1.716 76 c CB -1.510 41.122 42.510 0.203 0.000 1.819 76 c HN 0.625 nan 8.230 nan 0.000 0.578 77 N N 1.433 120.191 118.700 0.096 0.000 2.740 77 N HA -0.179 4.561 4.740 -0.000 0.000 0.248 77 N C -0.612 174.923 175.510 0.041 0.000 1.062 77 N CA 1.419 54.503 53.050 0.056 0.000 0.704 77 N CB -1.322 37.195 38.487 0.049 0.000 0.968 77 N HN 0.694 nan 8.380 nan 0.000 0.547 78 I N -3.695 116.899 120.570 0.041 0.000 2.894 78 I HA 0.604 4.773 4.170 -0.000 0.000 0.302 78 I C -2.650 173.462 176.117 -0.007 0.000 1.188 78 I CA -2.374 58.937 61.300 0.018 0.000 1.014 78 I CB 2.562 40.576 38.000 0.023 0.000 1.242 78 I HN -0.291 nan 8.210 nan 0.000 0.430 79 P HA 0.117 nan 4.420 nan 0.000 0.271 79 P C 0.459 177.689 177.300 -0.117 0.000 1.220 79 P CA -0.152 62.910 63.100 -0.064 0.000 0.768 79 P CB 1.084 32.754 31.700 -0.049 0.000 0.848 80 c N 2.047 120.507 118.600 -0.233 0.000 2.410 80 c HA -0.129 4.441 4.570 -0.000 0.000 0.281 80 c C 2.858 176.714 174.090 -0.390 0.000 1.318 80 c CA 1.774 57.828 56.329 -0.458 0.000 1.776 80 c CB -1.844 40.039 42.510 -1.045 0.000 1.942 80 c HN 0.687 nan 8.230 nan 0.000 0.508 81 S N 1.648 117.206 115.700 -0.238 0.000 2.442 81 S HA -0.081 4.389 4.470 -0.000 0.000 0.236 81 S C 1.851 176.440 174.600 -0.019 0.000 1.007 81 S CA 1.235 59.384 58.200 -0.085 0.000 0.965 81 S CB -0.431 62.744 63.200 -0.042 0.000 0.773 81 S HN 0.662 nan 8.310 nan 0.000 0.504 82 A N 1.004 123.806 122.820 -0.030 0.000 2.119 82 A HA 0.271 4.590 4.320 -0.000 0.000 0.217 82 A C 1.795 179.395 177.584 0.027 0.000 1.153 82 A CA 0.651 52.690 52.037 0.004 0.000 0.692 82 A CB -0.471 18.526 19.000 -0.004 0.000 0.799 82 A HN 0.453 nan 8.150 nan 0.000 0.458 83 L N -0.596 120.643 121.223 0.027 0.000 2.599 83 L HA 0.193 4.533 4.340 -0.000 0.000 0.230 83 L C 1.393 178.335 176.870 0.120 0.000 1.141 83 L CA 0.899 55.782 54.840 0.070 0.000 0.877 83 L CB -0.374 41.736 42.059 0.085 0.000 1.009 83 L HN 0.365 nan 8.230 nan 0.000 0.447 84 L N -2.290 119.011 121.223 0.130 0.000 2.728 84 L HA 0.194 4.534 4.340 -0.000 0.000 0.238 84 L C 1.150 178.148 176.870 0.214 0.000 1.143 84 L CA -0.108 54.857 54.840 0.208 0.000 0.937 84 L CB 0.222 42.418 42.059 0.228 0.000 1.225 84 L HN 0.022 nan 8.230 nan 0.000 0.507 85 S N -0.017 115.765 115.700 0.136 0.000 2.569 85 S HA -0.046 4.424 4.470 -0.000 0.000 0.274 85 S C 1.490 176.159 174.600 0.115 0.000 1.353 85 S CA 0.451 58.719 58.200 0.114 0.000 1.023 85 S CB 1.057 64.301 63.200 0.072 0.000 0.876 85 S HN 0.446 nan 8.310 nan 0.000 0.540 86 S N 1.535 117.297 115.700 0.102 0.000 2.470 86 S HA 0.017 4.486 4.470 -0.000 0.000 0.225 86 S C 0.428 175.123 174.600 0.158 0.000 1.006 86 S CA 0.195 58.449 58.200 0.090 0.000 0.934 86 S CB -0.091 63.128 63.200 0.031 0.000 0.778 86 S HN 0.769 nan 8.310 nan 0.000 0.517 87 D N 1.961 122.425 120.400 0.106 0.000 2.280 87 D HA 0.173 4.812 4.640 -0.000 0.000 0.243 87 D C 0.964 177.297 176.300 0.055 0.000 1.129 87 D CA -0.472 53.581 54.000 0.088 0.000 0.848 87 D CB 1.173 42.001 40.800 0.047 0.000 1.107 87 D HN 0.518 nan 8.370 nan 0.000 0.471 88 I N 1.056 121.635 120.570 0.016 0.000 3.810 88 I HA 0.046 4.216 4.170 -0.000 0.000 0.322 88 I C 1.216 177.292 176.117 -0.069 0.000 1.288 88 I CA -0.354 60.914 61.300 -0.053 0.000 1.143 88 I CB 0.026 37.921 38.000 -0.176 0.000 1.012 88 I HN 0.091 nan 8.210 nan 0.000 0.423 89 T N 1.741 116.266 114.554 -0.049 0.000 2.684 89 T HA -0.149 4.200 4.350 -0.000 0.000 0.267 89 T C 2.147 176.810 174.700 -0.061 0.000 1.036 89 T CA 2.062 64.122 62.100 -0.066 0.000 1.148 89 T CB -0.161 68.680 68.868 -0.046 0.000 0.863 89 T HN 0.641 nan 8.240 nan 0.000 0.436 90 A N 0.923 123.725 122.820 -0.030 0.000 1.933 90 A HA -0.071 4.249 4.320 -0.000 0.000 0.218 90 A C 2.629 180.202 177.584 -0.018 0.000 1.175 90 A CA 1.905 53.931 52.037 -0.018 0.000 0.628 90 A CB -0.875 18.126 19.000 0.001 0.000 0.814 90 A HN 0.419 nan 8.150 nan 0.000 0.444 91 S N -0.517 115.173 115.700 -0.016 0.000 2.359 91 S HA -0.144 4.326 4.470 -0.000 0.000 0.224 91 S C 1.946 176.515 174.600 -0.052 0.000 1.035 91 S CA 1.513 59.709 58.200 -0.008 0.000 1.018 91 S CB -0.458 62.740 63.200 -0.003 0.000 0.876 91 S HN 0.352 nan 8.310 nan 0.000 0.448 92 V N 2.824 122.668 119.914 -0.117 0.000 2.287 92 V HA -0.196 3.924 4.120 -0.000 0.000 0.248 92 V C 2.129 178.094 176.094 -0.215 0.000 1.053 92 V CA 1.737 63.911 62.300 -0.210 0.000 1.027 92 V CB -0.856 30.813 31.823 -0.256 0.000 0.646 92 V HN 0.412 nan 8.190 nan 0.000 0.447 93 N N -0.686 117.923 118.700 -0.151 0.000 2.149 93 N HA -0.183 4.556 4.740 -0.000 0.000 0.188 93 N C 1.805 177.267 175.510 -0.080 0.000 1.019 93 N CA 1.755 54.728 53.050 -0.128 0.000 0.857 93 N CB -0.840 37.602 38.487 -0.074 0.000 0.997 93 N HN 0.585 nan 8.380 nan 0.000 0.426 94 c N 0.543 119.118 118.600 -0.042 0.000 2.475 94 c HA 0.243 4.813 4.570 -0.000 0.000 0.279 94 c C 2.666 176.730 174.090 -0.045 0.000 1.322 94 c CA 0.795 57.116 56.329 -0.013 0.000 1.734 94 c CB -1.191 41.332 42.510 0.022 0.000 2.005 94 c HN 0.455 nan 8.230 nan 0.000 0.495 95 A N 0.342 123.168 122.820 0.009 0.000 2.019 95 A HA -0.140 4.179 4.320 -0.000 0.000 0.219 95 A C 2.204 179.910 177.584 0.202 0.000 1.164 95 A CA 1.568 53.733 52.037 0.214 0.000 0.644 95 A CB -0.505 18.648 19.000 0.256 0.000 0.805 95 A HN 0.766 nan 8.150 nan 0.000 0.449 96 K N -0.421 119.952 120.400 -0.045 0.000 2.103 96 K HA -0.107 4.213 4.320 -0.000 0.000 0.204 96 K C 2.117 178.844 176.600 0.211 0.000 1.052 96 K CA 1.421 57.686 56.287 -0.037 0.000 0.945 96 K CB -0.099 32.066 32.500 -0.559 0.000 0.722 96 K HN 0.491 nan 8.250 nan 0.000 0.443 97 K N 1.435 121.886 120.400 0.084 0.000 2.097 97 K HA -0.077 4.242 4.320 -0.000 0.000 0.205 97 K C 1.948 178.570 176.600 0.038 0.000 1.050 97 K CA 0.985 57.336 56.287 0.108 0.000 0.938 97 K CB 0.012 32.582 32.500 0.116 0.000 0.718 97 K HN 0.020 nan 8.250 nan 0.000 0.442 98 I N 0.825 121.264 120.570 -0.218 0.000 2.315 98 I HA -0.204 3.965 4.170 -0.000 0.000 0.248 98 I C 2.291 178.314 176.117 -0.156 0.000 1.117 98 I CA 1.109 62.076 61.300 -0.556 0.000 1.404 98 I CB -0.282 37.031 38.000 -1.145 0.000 1.071 98 I HN 0.198 nan 8.210 nan 0.000 0.419 99 A N -0.361 122.536 122.820 0.127 0.000 2.119 99 A HA -0.078 4.242 4.320 -0.000 0.000 0.217 99 A C 2.251 179.968 177.584 0.223 0.000 1.153 99 A CA 1.344 53.523 52.037 0.237 0.000 0.692 99 A CB -0.395 18.914 19.000 0.514 0.000 0.799 99 A HN 0.361 nan 8.150 nan 0.000 0.458 100 S N -0.257 115.563 115.700 0.200 0.000 2.575 100 S HA 0.269 4.739 4.470 -0.000 0.000 0.215 100 S C 1.128 175.790 174.600 0.104 0.000 0.966 100 S CA 0.163 58.451 58.200 0.146 0.000 0.911 100 S CB 0.022 63.321 63.200 0.164 0.000 0.780 100 S HN 0.710 nan 8.310 nan 0.000 0.514 101 G N 0.462 109.322 108.800 0.100 0.000 2.616 101 G HA2 0.448 4.408 3.960 -0.000 0.000 0.268 101 G HA3 0.448 4.408 3.960 -0.000 0.000 0.268 101 G C 1.086 176.016 174.900 0.051 0.000 1.213 101 G CA -0.173 44.979 45.100 0.087 0.000 0.926 101 G HN 0.266 nan 8.290 nan 0.000 0.523 102 G N -0.321 108.494 108.800 0.026 0.000 2.442 102 G HA2 -0.246 3.713 3.960 -0.000 0.000 0.219 102 G HA3 -0.246 3.713 3.960 -0.000 0.000 0.219 102 G C 1.582 176.497 174.900 0.026 0.000 1.141 102 G CA 0.895 46.004 45.100 0.016 0.000 0.763 102 G HN 0.518 nan 8.290 nan 0.000 0.554 103 N N 0.891 119.604 118.700 0.021 0.000 2.457 103 N HA 0.071 4.811 4.740 -0.000 0.000 0.180 103 N C 1.737 177.273 175.510 0.042 0.000 1.050 103 N CA 1.116 54.183 53.050 0.029 0.000 0.906 103 N CB -0.108 38.380 38.487 0.002 0.000 0.968 103 N HN 0.428 nan 8.380 nan 0.000 0.445 104 G N 1.209 110.036 108.800 0.044 0.000 2.566 104 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.280 104 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.280 104 G C 0.861 175.678 174.900 -0.137 0.000 1.225 104 G CA 0.426 45.573 45.100 0.077 0.000 0.966 104 G HN 0.291 nan 8.290 nan 0.000 0.560 105 M N 1.418 120.701 119.600 -0.527 0.000 2.557 105 M HA 0.002 4.482 4.480 -0.000 0.000 0.259 105 M C 2.153 178.208 176.300 -0.408 0.000 1.086 105 M CA 0.814 55.568 55.300 -0.910 0.000 1.096 105 M CB -0.432 30.634 32.600 -2.557 0.000 1.424 105 M HN 0.508 nan 8.290 nan 0.000 0.488 106 N N 1.094 119.751 118.700 -0.071 0.000 2.430 106 N HA -0.116 4.624 4.740 -0.000 0.000 0.186 106 N C 1.658 177.248 175.510 0.133 0.000 1.032 106 N CA 1.147 54.367 53.050 0.284 0.000 0.893 106 N CB -0.093 38.553 38.487 0.265 0.000 0.957 106 N HN 0.357 nan 8.380 nan 0.000 0.442 107 A N 0.963 123.753 122.820 -0.050 0.000 1.997 107 A HA -0.160 4.159 4.320 -0.000 0.000 0.221 107 A C 0.789 178.221 177.584 -0.252 0.000 1.172 107 A CA 0.871 52.772 52.037 -0.227 0.000 0.645 107 A CB -0.386 18.274 19.000 -0.567 0.000 0.813 107 A HN 0.347 nan 8.150 nan 0.000 0.454 108 W N 0.083 121.373 121.300 -0.016 0.000 2.342 108 W HA 0.365 5.025 4.660 -0.001 0.000 0.310 108 W C 0.938 177.526 176.519 0.115 0.000 1.128 108 W CA -0.906 56.461 57.345 0.037 0.000 1.322 108 W CB 0.842 30.298 29.460 -0.008 0.000 1.251 108 W HN 0.012 nan 8.180 nan 0.000 0.439 109 V N 4.324 124.386 119.914 0.247 0.000 2.250 109 V HA -0.389 3.730 4.120 -0.000 0.000 0.250 109 V C 2.359 178.547 176.094 0.156 0.000 1.060 109 V CA 3.007 65.409 62.300 0.170 0.000 1.030 109 V CB -1.095 30.797 31.823 0.115 0.000 0.643 109 V HN 0.734 nan 8.190 nan 0.000 0.445 110 A N -1.444 121.481 122.820 0.175 0.000 1.948 110 A HA -0.315 4.005 4.320 -0.000 0.000 0.220 110 A C 1.965 179.599 177.584 0.083 0.000 1.177 110 A CA 2.271 54.366 52.037 0.095 0.000 0.636 110 A CB -0.960 18.130 19.000 0.149 0.000 0.815 110 A HN 0.815 nan 8.150 nan 0.000 0.449 111 W N 1.093 122.403 121.300 0.016 0.000 2.418 111 W HA -0.130 4.529 4.660 -0.000 0.000 0.292 111 W C 2.196 178.690 176.519 -0.042 0.000 1.213 111 W CA 1.528 58.837 57.345 -0.059 0.000 1.283 111 W CB 0.014 29.400 29.460 -0.123 0.000 1.119 111 W HN 0.341 nan 8.180 nan 0.000 0.542 112 R N -0.145 120.445 120.500 0.149 0.000 2.193 112 R HA 0.025 4.365 4.340 -0.000 0.000 0.213 112 R C 1.640 177.818 176.300 -0.203 0.000 1.055 112 R CA 1.208 57.249 56.100 -0.098 0.000 0.995 112 R CB -0.673 29.696 30.300 0.114 0.000 0.893 112 R HN 0.126 nan 8.270 nan 0.000 0.459 113 N N 1.086 119.698 118.700 -0.147 0.000 2.290 113 N HA -0.021 4.719 4.740 -0.000 0.000 0.179 113 N C 1.125 176.481 175.510 -0.258 0.000 1.016 113 N CA 1.039 53.986 53.050 -0.172 0.000 0.871 113 N CB 0.229 38.632 38.487 -0.141 0.000 0.987 113 N HN 0.288 nan 8.380 nan 0.000 0.431 114 R N -1.755 118.545 120.500 -0.334 0.000 2.541 114 R HA 0.363 4.703 4.340 -0.000 0.000 0.332 114 R C 0.662 176.790 176.300 -0.286 0.000 0.951 114 R CA 0.045 55.917 56.100 -0.379 0.000 1.136 114 R CB 0.263 30.114 30.300 -0.748 0.000 1.449 114 R HN 0.139 nan 8.270 nan 0.000 0.531 115 c N 0.720 119.070 118.600 -0.416 0.000 2.378 115 c HA 0.210 4.780 4.570 -0.000 0.000 0.389 115 c C 1.091 174.802 174.090 -0.631 0.000 1.394 115 c CA -0.313 55.755 56.329 -0.435 0.000 2.275 115 c CB 0.142 42.383 42.510 -0.447 0.000 2.567 115 c HN 0.242 nan 8.230 nan 0.000 0.556 116 K N 1.391 121.077 120.400 -1.191 0.000 2.511 116 K HA 0.249 4.569 4.320 -0.000 0.000 0.280 116 K C 1.095 177.448 176.600 -0.412 0.000 1.008 116 K CA 1.371 57.055 56.287 -1.005 0.000 1.050 116 K CB -0.137 31.681 32.500 -1.137 0.000 0.889 116 K HN 0.751 nan 8.250 nan 0.000 0.484 117 G N 2.414 111.086 108.800 -0.214 0.000 2.159 117 G HA2 -0.269 3.690 3.960 -0.000 0.000 0.256 117 G HA3 -0.269 3.690 3.960 -0.000 0.000 0.256 117 G C 0.154 175.022 174.900 -0.054 0.000 0.977 117 G CA 0.700 45.741 45.100 -0.099 0.000 0.652 117 G HN 0.846 nan 8.290 nan 0.000 0.531 118 T N -2.752 111.778 114.554 -0.039 0.000 2.927 118 T HA 0.579 4.928 4.350 -0.000 0.000 0.286 118 T C -0.303 174.445 174.700 0.080 0.000 1.040 118 T CA 0.177 62.288 62.100 0.017 0.000 1.010 118 T CB 2.164 71.053 68.868 0.035 0.000 1.177 118 T HN 0.046 nan 8.240 nan 0.000 0.546 119 D N 1.595 122.043 120.400 0.080 0.000 2.489 119 D HA 0.070 4.709 4.640 -0.000 0.000 0.237 119 D C 1.735 178.171 176.300 0.226 0.000 1.212 119 D CA -0.318 53.734 54.000 0.087 0.000 1.058 119 D CB -0.261 40.498 40.800 -0.069 0.000 1.098 119 D HN 0.532 nan 8.370 nan 0.000 0.509 120 V N 1.579 121.693 119.914 0.334 0.000 2.720 120 V HA -0.227 3.893 4.120 -0.000 0.000 0.256 120 V C 1.741 178.111 176.094 0.461 0.000 1.082 120 V CA 1.425 63.971 62.300 0.409 0.000 1.101 120 V CB -1.283 30.730 31.823 0.317 0.000 0.693 120 V HN 0.596 nan 8.190 nan 0.000 0.479 121 H N 1.622 120.804 119.070 0.186 0.000 2.457 121 H HA 0.019 4.575 4.556 -0.001 0.000 0.297 121 H C 2.432 177.832 175.328 0.120 0.000 1.092 121 H CA 0.843 56.981 56.048 0.150 0.000 1.309 121 H CB -0.327 29.494 29.762 0.097 0.000 1.382 121 H HN 0.558 nan 8.280 nan 0.000 0.535 122 A N 1.580 124.494 122.820 0.158 0.000 1.997 122 A HA -0.211 4.109 4.320 -0.000 0.000 0.221 122 A C 1.722 179.224 177.584 -0.137 0.000 1.172 122 A CA 1.613 53.614 52.037 -0.061 0.000 0.645 122 A CB -1.055 17.829 19.000 -0.193 0.000 0.813 122 A HN 0.576 nan 8.150 nan 0.000 0.454 123 W N -0.061 121.306 121.300 0.113 0.000 2.519 123 W HA 0.093 4.753 4.660 -0.000 0.000 0.266 123 W C 1.707 178.285 176.519 0.098 0.000 1.253 123 W CA 0.931 58.342 57.345 0.110 0.000 1.274 123 W CB -0.053 29.484 29.460 0.129 0.000 1.114 123 W HN 0.499 nan 8.180 nan 0.000 0.596 124 I N -2.129 118.594 120.570 0.256 0.000 3.941 124 I HA 0.343 4.512 4.170 -0.000 0.000 0.335 124 I C 0.522 176.697 176.117 0.096 0.000 1.402 124 I CA -0.410 60.989 61.300 0.166 0.000 1.112 124 I CB -0.289 37.806 38.000 0.159 0.000 1.043 124 I HN -0.320 nan 8.210 nan 0.000 0.395 125 R N 1.704 122.238 120.500 0.057 0.000 2.490 125 R HA 0.487 4.827 4.340 -0.000 0.000 0.278 125 R C 1.011 177.314 176.300 0.005 0.000 1.069 125 R CA 0.548 56.665 56.100 0.029 0.000 1.080 125 R CB 1.142 31.450 30.300 0.014 0.000 1.030 125 R HN 0.466 nan 8.270 nan 0.000 0.491 126 G N 0.899 109.704 108.800 0.009 0.000 2.232 126 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.226 126 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.226 126 G C -0.024 174.883 174.900 0.010 0.000 0.996 126 G CA -0.309 44.792 45.100 0.002 0.000 0.626 126 G HN 0.613 nan 8.290 nan 0.000 0.509 127 c N 2.796 121.409 118.600 0.021 0.000 2.330 127 c HA 0.776 5.345 4.570 -0.000 0.000 0.344 127 c C 0.549 174.652 174.090 0.020 0.000 1.273 127 c CA -1.250 55.092 56.329 0.021 0.000 1.879 127 c CB 0.920 43.449 42.510 0.031 0.000 2.376 127 c HN 0.395 nan 8.230 nan 0.000 0.534 128 R N 3.192 123.700 120.500 0.013 0.000 2.202 128 R HA 0.664 5.004 4.340 -0.000 0.000 0.334 128 R C -0.583 175.724 176.300 0.011 0.000 1.036 128 R CA 0.038 56.145 56.100 0.013 0.000 0.878 128 R CB 0.352 30.657 30.300 0.008 0.000 1.067 128 R HN 0.715 nan 8.270 nan 0.000 0.457 129 L N 0.000 121.232 121.223 0.015 0.000 2.949 129 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 129 L CA 0.000 54.848 54.840 0.013 0.000 0.813 129 L CB 0.000 42.072 42.059 0.022 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502