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 2fk0_1_D DATA FIRST_RESID 1 DATA SEQUENCE GLFGAIAGFI EGGWQGMVDG WYGYHHSNEQ GSGYAADKES TQKAIDGVTN DATA SEQUENCE KVNSIIDKMN TQFEAVGREF NNLERRIENL NKKMEDGFLD VWTYNAELLV DATA SEQUENCE LMENERTLDF HDSNVKNLYD KVRLQLRDNA KELGNGCFEF YHKcDNEcME DATA SEQUENCE SVRNGTYDYP QYSEEARLKR EEISS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 1 G C 0.000 174.876 174.900 -0.040 0.000 0.946 1 G CA 0.000 45.076 45.100 -0.039 0.000 0.502 2 L N 1.127 122.365 121.223 0.024 0.000 2.201 2 L HA 0.081 4.422 4.340 0.001 0.000 0.212 2 L C 1.654 178.417 176.870 -0.179 0.000 1.105 2 L CA 1.080 55.875 54.840 -0.075 0.000 0.775 2 L CB -0.124 41.873 42.059 -0.103 0.000 0.913 2 L HN 0.540 nan 8.230 nan 0.000 0.440 3 F N -0.246 119.633 119.950 -0.119 0.000 2.660 3 F HA 0.261 4.788 4.527 0.001 0.000 0.297 3 F C 1.624 177.306 175.800 -0.198 0.000 1.132 3 F CA 0.362 58.297 58.000 -0.109 0.000 1.372 3 F CB -0.209 38.745 39.000 -0.076 0.000 1.003 3 F HN 0.116 nan 8.300 nan 0.000 0.524 4 G N 0.043 108.718 108.800 -0.207 0.000 2.155 4 G HA2 -0.325 3.635 3.960 0.001 0.000 0.257 4 G HA3 -0.325 3.635 3.960 0.001 0.000 0.257 4 G C 1.133 175.331 174.900 -1.171 0.000 0.983 4 G CA 0.468 45.245 45.100 -0.537 0.000 0.676 4 G HN 0.590 nan 8.290 nan 0.000 0.528 5 A N -0.217 122.208 122.820 -0.658 0.000 1.878 5 A HA 0.607 4.927 4.320 0.001 0.000 0.215 5 A C 2.272 179.591 177.584 -0.440 0.000 1.310 5 A CA 1.377 53.060 52.037 -0.590 0.000 0.612 5 A CB -0.225 18.640 19.000 -0.225 0.000 0.989 5 A HN 0.528 nan 8.150 nan 0.000 0.472 6 I N -0.218 120.189 120.570 -0.272 0.000 2.206 6 I HA -0.128 4.043 4.170 0.001 0.000 0.239 6 I C 2.721 178.717 176.117 -0.202 0.000 1.078 6 I CA 1.200 62.374 61.300 -0.211 0.000 1.367 6 I CB -0.360 37.551 38.000 -0.147 0.000 1.078 6 I HN 0.332 nan 8.210 nan 0.000 0.413 7 A N 0.578 123.289 122.820 -0.182 0.000 2.235 7 A HA 0.214 4.535 4.320 0.001 0.000 0.208 7 A C 1.451 178.918 177.584 -0.194 0.000 1.172 7 A CA 1.037 52.981 52.037 -0.155 0.000 0.786 7 A CB -0.903 18.027 19.000 -0.117 0.000 0.804 7 A HN 0.474 nan 8.150 nan 0.000 0.479 8 G N -0.879 107.733 108.800 -0.314 0.000 3.075 8 G HA2 0.379 4.340 3.960 0.001 0.000 0.156 8 G HA3 0.379 4.340 3.960 0.001 0.000 0.156 8 G C 0.791 175.477 174.900 -0.357 0.000 1.403 8 G CA 0.101 44.960 45.100 -0.402 0.000 1.033 8 G HN 0.390 nan 8.290 nan 0.000 0.589 9 F N 0.202 120.077 119.950 -0.124 0.000 2.154 9 F HA 0.125 4.652 4.527 0.001 0.000 0.301 9 F C 1.293 177.024 175.800 -0.114 0.000 1.087 9 F CA 0.114 58.035 58.000 -0.132 0.000 1.274 9 F CB -0.982 37.899 39.000 -0.199 0.000 1.009 9 F HN -0.101 nan 8.300 nan 0.000 0.485 10 I N 2.051 122.638 120.570 0.028 0.000 2.260 10 I HA 0.079 4.249 4.170 0.001 0.000 0.297 10 I C -0.170 175.865 176.117 -0.136 0.000 1.143 10 I CA 0.122 61.405 61.300 -0.028 0.000 1.271 10 I CB -0.150 37.801 38.000 -0.081 0.000 1.461 10 I HN 0.106 nan 8.210 nan 0.000 0.530 11 E N 5.617 125.781 120.200 -0.060 0.000 2.217 11 E HA 0.422 4.772 4.350 0.001 0.000 0.279 11 E C 0.571 177.125 176.600 -0.077 0.000 1.068 11 E CA -0.197 56.166 56.400 -0.061 0.000 0.882 11 E CB 0.832 30.529 29.700 -0.005 0.000 1.039 11 E HN 0.793 nan 8.360 nan 0.000 0.418 12 G N 2.301 111.025 108.800 -0.127 0.000 2.750 12 G HA2 -0.098 3.862 3.960 0.001 0.000 0.686 12 G HA3 -0.098 3.862 3.960 0.001 0.000 0.686 12 G C 0.019 174.718 174.900 -0.334 0.000 1.395 12 G CA -0.677 44.340 45.100 -0.137 0.000 0.918 12 G HN 0.693 nan 8.290 nan 0.000 0.594 13 G N -0.021 108.599 108.800 -0.301 0.000 2.388 13 G HA2 0.615 4.576 3.960 0.001 0.000 0.330 13 G HA3 0.615 4.576 3.960 0.001 0.000 0.330 13 G C 0.194 174.974 174.900 -0.198 0.000 1.142 13 G CA -0.793 44.027 45.100 -0.466 0.000 0.908 13 G HN 0.891 nan 8.290 nan 0.000 0.473 14 W N 1.410 122.671 121.300 -0.065 0.000 2.489 14 W HA 0.220 4.880 4.660 0.001 0.000 0.327 14 W C 1.483 177.902 176.519 -0.166 0.000 1.436 14 W CA -0.690 56.584 57.345 -0.119 0.000 1.315 14 W CB 0.844 30.210 29.460 -0.157 0.000 1.373 14 W HN 0.688 nan 8.180 nan 0.000 0.557 15 Q N 3.046 122.892 119.800 0.076 0.000 2.230 15 Q HA -0.061 4.280 4.340 0.001 0.000 0.202 15 Q C 2.283 178.220 176.000 -0.104 0.000 0.963 15 Q CA 1.562 57.354 55.803 -0.018 0.000 0.866 15 Q CB -0.271 28.466 28.738 -0.001 0.000 0.931 15 Q HN 0.840 nan 8.270 nan 0.000 0.452 16 G N 0.862 109.558 108.800 -0.175 0.000 2.537 16 G HA2 -0.201 3.760 3.960 0.001 0.000 0.220 16 G HA3 -0.201 3.760 3.960 0.001 0.000 0.220 16 G C 0.589 175.013 174.900 -0.792 0.000 1.111 16 G CA 0.240 45.097 45.100 -0.406 0.000 0.748 16 G HN 0.361 nan 8.290 nan 0.000 0.564 17 M N 1.092 120.337 119.600 -0.591 0.000 2.088 17 M HA 0.402 4.882 4.480 0.001 0.000 0.346 17 M C 0.351 176.551 176.300 -0.166 0.000 1.111 17 M CA -0.406 54.646 55.300 -0.413 0.000 1.017 17 M CB 1.761 34.221 32.600 -0.234 0.000 1.568 17 M HN -0.104 nan 8.290 nan 0.000 0.445 18 V N 3.161 123.012 119.914 -0.106 0.000 3.523 18 V HA -0.005 4.115 4.120 0.001 0.000 0.255 18 V C 1.433 177.500 176.094 -0.045 0.000 1.226 18 V CA 0.366 62.633 62.300 -0.056 0.000 1.092 18 V CB -0.191 31.610 31.823 -0.036 0.000 0.817 18 V HN 0.777 nan 8.190 nan 0.000 0.458 19 D N 1.656 122.042 120.400 -0.024 0.000 2.154 19 D HA -0.097 4.544 4.640 0.001 0.000 0.190 19 D C 1.194 177.457 176.300 -0.062 0.000 1.003 19 D CA 2.248 56.241 54.000 -0.012 0.000 0.849 19 D CB 0.102 40.928 40.800 0.045 0.000 0.942 19 D HN 0.560 nan 8.370 nan 0.000 0.446 20 G N -2.519 106.237 108.800 -0.073 0.000 2.827 20 G HA2 0.220 4.180 3.960 0.001 0.000 0.202 20 G HA3 0.220 4.180 3.960 0.001 0.000 0.202 20 G C -0.651 174.186 174.900 -0.104 0.000 1.185 20 G CA -0.217 44.785 45.100 -0.164 0.000 0.920 20 G HN 0.052 nan 8.290 nan 0.000 0.550 21 W N -0.210 120.890 121.300 -0.334 0.000 2.777 21 W HA 0.451 5.112 4.660 0.001 0.000 0.260 21 W C -0.065 176.132 176.519 -0.537 0.000 1.194 21 W CA -0.176 56.834 57.345 -0.558 0.000 1.447 21 W CB -0.118 28.786 29.460 -0.927 0.000 1.009 21 W HN 0.280 nan 8.180 nan 0.000 0.613 22 Y N -0.380 119.997 120.300 0.128 0.000 2.536 22 Y HA 0.741 5.292 4.550 0.001 0.000 0.347 22 Y C 0.775 176.624 175.900 -0.085 0.000 1.000 22 Y CA -0.703 57.390 58.100 -0.012 0.000 1.051 22 Y CB 1.774 40.222 38.460 -0.020 0.000 1.259 22 Y HN -0.140 nan 8.280 nan 0.000 0.468 23 G N 0.199 108.988 108.800 -0.018 0.000 2.427 23 G HA2 0.451 4.412 3.960 0.001 0.000 0.306 23 G HA3 0.451 4.412 3.960 0.001 0.000 0.306 23 G C -2.406 172.346 174.900 -0.248 0.000 1.280 23 G CA -0.956 44.002 45.100 -0.238 0.000 0.837 23 G HN 0.448 nan 8.290 nan 0.000 0.482 24 Y N -0.924 119.592 120.300 0.360 0.000 2.598 24 Y HA 0.761 5.311 4.550 0.001 0.000 0.340 24 Y C -0.172 176.003 175.900 0.457 0.000 1.038 24 Y CA -0.875 57.456 58.100 0.386 0.000 1.100 24 Y CB 2.430 41.071 38.460 0.301 0.000 1.281 24 Y HN 0.725 nan 8.280 nan 0.000 0.488 25 H N 0.975 120.291 119.070 0.410 0.000 3.172 25 H HA 0.327 4.883 4.556 0.001 0.000 0.322 25 H C -1.281 174.066 175.328 0.032 0.000 1.003 25 H CA -1.241 54.873 56.048 0.109 0.000 1.466 25 H CB 0.077 29.792 29.762 -0.079 0.000 1.673 25 H HN 0.790 nan 8.280 nan 0.000 0.512 26 H N 1.542 120.498 119.070 -0.190 0.000 2.505 26 H HA 0.582 5.138 4.556 0.001 0.000 0.355 26 H C -0.285 174.780 175.328 -0.438 0.000 1.179 26 H CA -0.434 55.479 56.048 -0.225 0.000 1.343 26 H CB 1.329 31.051 29.762 -0.066 0.000 1.501 26 H HN 0.399 nan 8.280 nan 0.000 0.569 27 S N 1.255 116.869 115.700 -0.143 0.000 2.359 27 S HA 0.200 4.671 4.470 0.001 0.000 0.148 27 S C -0.561 174.031 174.600 -0.013 0.000 1.610 27 S CA -0.822 57.294 58.200 -0.139 0.000 1.274 27 S CB -1.277 61.793 63.200 -0.216 0.000 1.380 27 S HN 1.014 nan 8.310 nan 0.000 0.380 28 N N 1.266 120.003 118.700 0.062 0.000 2.431 28 N HA 0.322 5.063 4.740 0.001 0.000 0.289 28 N C 0.560 176.068 175.510 -0.003 0.000 1.277 28 N CA -0.881 52.182 53.050 0.022 0.000 0.972 28 N CB 0.501 38.981 38.487 -0.012 0.000 1.143 28 N HN 0.299 nan 8.380 nan 0.000 0.578 29 E N -1.127 119.060 120.200 -0.023 0.000 2.482 29 E HA -0.105 4.246 4.350 0.001 0.000 0.196 29 E C 1.344 177.932 176.600 -0.020 0.000 1.047 29 E CA 0.452 56.837 56.400 -0.023 0.000 0.869 29 E CB 0.113 29.795 29.700 -0.030 0.000 0.836 29 E HN 0.521 nan 8.360 nan 0.000 0.520 30 Q N -0.425 119.364 119.800 -0.018 0.000 2.061 30 Q HA 0.110 4.451 4.340 0.001 0.000 0.195 30 Q C 1.067 177.068 176.000 0.002 0.000 0.967 30 Q CA 1.229 57.025 55.803 -0.011 0.000 0.829 30 Q CB 0.469 29.196 28.738 -0.018 0.000 0.900 30 Q HN 0.248 nan 8.270 nan 0.000 0.450 31 G N -1.316 107.497 108.800 0.021 0.000 2.565 31 G HA2 0.441 4.402 3.960 0.001 0.000 0.142 31 G HA3 0.441 4.402 3.960 0.001 0.000 0.142 31 G C -1.388 173.527 174.900 0.025 0.000 1.181 31 G CA -0.055 45.054 45.100 0.014 0.000 1.066 31 G HN 0.318 nan 8.290 nan 0.000 0.530 32 S N -1.649 114.031 115.700 -0.034 0.000 2.570 32 S HA 0.929 5.400 4.470 0.001 0.000 0.270 32 S C -0.354 173.983 174.600 -0.437 0.000 1.149 32 S CA 0.315 58.361 58.200 -0.257 0.000 0.837 32 S CB 1.783 64.797 63.200 -0.309 0.000 1.124 32 S HN 2.526 nan 8.310 nan 0.000 0.465 33 G N 0.094 108.291 108.800 -1.005 0.000 2.356 33 G HA2 0.534 4.495 3.960 0.001 0.000 0.294 33 G HA3 0.534 4.495 3.960 0.001 0.000 0.294 33 G C -2.467 172.120 174.900 -0.523 0.000 1.423 33 G CA -0.705 43.960 45.100 -0.725 0.000 0.806 33 G HN 1.354 nan 8.290 nan 0.000 0.527 34 Y N -1.263 119.081 120.300 0.074 0.000 2.329 34 Y HA 0.833 5.383 4.550 0.001 0.000 0.328 34 Y C 0.035 176.055 175.900 0.200 0.000 0.992 34 Y CA -2.338 55.870 58.100 0.180 0.000 1.151 34 Y CB 1.254 39.797 38.460 0.139 0.000 1.150 34 Y HN 0.976 nan 8.280 nan 0.000 0.450 35 A N 2.487 125.572 122.820 0.441 0.000 2.287 35 A HA 0.889 5.209 4.320 0.001 0.000 0.317 35 A C 0.109 177.898 177.584 0.341 0.000 1.220 35 A CA -0.430 51.812 52.037 0.341 0.000 0.835 35 A CB 0.310 19.488 19.000 0.297 0.000 1.180 35 A HN 1.151 nan 8.150 nan 0.000 0.500 36 A N 2.147 125.098 122.820 0.217 0.000 2.406 36 A HA 0.453 4.773 4.320 0.001 0.000 0.243 36 A C 0.178 177.864 177.584 0.170 0.000 1.082 36 A CA -0.017 52.104 52.037 0.141 0.000 0.786 36 A CB 0.029 19.069 19.000 0.068 0.000 1.029 36 A HN 0.843 nan 8.150 nan 0.000 0.495 37 D N -0.421 120.036 120.400 0.095 0.000 2.304 37 D HA 0.354 4.994 4.640 0.001 0.000 0.247 37 D C 0.778 177.167 176.300 0.149 0.000 1.089 37 D CA 0.095 54.201 54.000 0.177 0.000 0.910 37 D CB 0.948 41.815 40.800 0.112 0.000 1.199 37 D HN 0.472 nan 8.370 nan 0.000 0.426 38 K N 1.501 121.990 120.400 0.150 0.000 2.286 38 K HA 0.077 4.398 4.320 0.001 0.000 0.203 38 K C 1.644 178.304 176.600 0.101 0.000 1.078 38 K CA 0.074 56.422 56.287 0.101 0.000 0.957 38 K CB 0.293 32.843 32.500 0.084 0.000 1.018 38 K HN 0.366 nan 8.250 nan 0.000 0.484 39 E N 1.181 121.449 120.200 0.113 0.000 2.077 39 E HA -0.180 4.170 4.350 0.001 0.000 0.193 39 E C 2.039 178.719 176.600 0.133 0.000 0.989 39 E CA 1.845 58.309 56.400 0.106 0.000 0.800 39 E CB 0.008 29.767 29.700 0.097 0.000 0.746 39 E HN 0.269 nan 8.360 nan 0.000 0.452 40 S N 0.310 116.108 115.700 0.162 0.000 2.344 40 S HA -0.199 4.272 4.470 0.001 0.000 0.217 40 S C 2.205 177.017 174.600 0.354 0.000 1.033 40 S CA 1.710 60.039 58.200 0.216 0.000 1.017 40 S CB -0.978 62.340 63.200 0.197 0.000 0.941 40 S HN 0.123 nan 8.310 nan 0.000 0.430 41 T N 1.895 116.651 114.554 0.336 0.000 2.699 41 T HA -0.120 4.230 4.350 0.001 0.000 0.268 41 T C 2.083 176.846 174.700 0.105 0.000 1.036 41 T CA 1.634 63.848 62.100 0.190 0.000 1.147 41 T CB -0.492 68.361 68.868 -0.025 0.000 0.862 41 T HN 0.277 nan 8.240 nan 0.000 0.446 42 Q N 1.034 120.881 119.800 0.078 0.000 2.084 42 Q HA -0.013 4.327 4.340 0.001 0.000 0.202 42 Q C 2.308 178.374 176.000 0.109 0.000 0.978 42 Q CA 1.501 57.332 55.803 0.048 0.000 0.844 42 Q CB -0.262 28.500 28.738 0.040 0.000 0.898 42 Q HN 0.510 nan 8.270 nan 0.000 0.426 43 K N -0.221 120.276 120.400 0.161 0.000 2.147 43 K HA -0.072 4.249 4.320 0.001 0.000 0.205 43 K C 1.975 178.753 176.600 0.297 0.000 1.049 43 K CA 1.010 57.411 56.287 0.191 0.000 0.936 43 K CB -0.062 32.542 32.500 0.173 0.000 0.722 43 K HN 0.143 nan 8.250 nan 0.000 0.446 44 A N 1.414 124.482 122.820 0.413 0.000 1.855 44 A HA -0.132 4.188 4.320 0.001 0.000 0.215 44 A C 2.102 180.014 177.584 0.547 0.000 1.191 44 A CA 1.193 53.615 52.037 0.642 0.000 0.613 44 A CB -0.579 18.936 19.000 0.859 0.000 0.829 44 A HN 0.144 nan 8.150 nan 0.000 0.442 45 I N 0.435 121.225 120.570 0.367 0.000 2.118 45 I HA -0.339 3.832 4.170 0.001 0.000 0.241 45 I C 2.032 178.243 176.117 0.156 0.000 1.070 45 I CA 1.801 63.206 61.300 0.175 0.000 1.327 45 I CB -0.678 37.237 38.000 -0.141 0.000 1.034 45 I HN 0.275 nan 8.210 nan 0.000 0.405 46 D N 1.042 121.511 120.400 0.116 0.000 2.126 46 D HA -0.197 4.444 4.640 0.001 0.000 0.190 46 D C 2.208 178.553 176.300 0.075 0.000 1.001 46 D CA 1.856 55.905 54.000 0.081 0.000 0.841 46 D CB -0.907 39.939 40.800 0.077 0.000 0.949 46 D HN 0.467 nan 8.370 nan 0.000 0.446 47 G N 0.470 109.330 108.800 0.099 0.000 2.421 47 G HA2 -0.206 3.755 3.960 0.001 0.000 0.216 47 G HA3 -0.206 3.755 3.960 0.001 0.000 0.216 47 G C 1.907 176.757 174.900 -0.084 0.000 1.171 47 G CA 0.941 46.028 45.100 -0.021 0.000 0.775 47 G HN 0.258 nan 8.290 nan 0.000 0.543 48 V N 0.954 120.876 119.914 0.015 0.000 2.270 48 V HA -0.186 3.935 4.120 0.001 0.000 0.245 48 V C 3.187 179.302 176.094 0.034 0.000 1.043 48 V CA 2.422 64.732 62.300 0.016 0.000 1.014 48 V CB -0.991 30.935 31.823 0.172 0.000 0.645 48 V HN 0.412 nan 8.190 nan 0.000 0.447 49 T N 0.272 114.871 114.554 0.076 0.000 2.624 49 T HA -0.284 4.066 4.350 0.001 0.000 0.268 49 T C 1.932 176.640 174.700 0.014 0.000 1.041 49 T CA 1.937 64.065 62.100 0.047 0.000 1.159 49 T CB -0.535 68.360 68.868 0.044 0.000 0.863 49 T HN 0.390 nan 8.240 nan 0.000 0.434 50 N N 0.877 119.578 118.700 0.002 0.000 2.094 50 N HA -0.130 4.611 4.740 0.001 0.000 0.191 50 N C 1.906 177.398 175.510 -0.030 0.000 1.023 50 N CA 1.414 54.455 53.050 -0.014 0.000 0.857 50 N CB -0.241 38.233 38.487 -0.022 0.000 1.013 50 N HN 0.469 nan 8.380 nan 0.000 0.426 51 K N 0.566 120.934 120.400 -0.053 0.000 2.026 51 K HA -0.079 4.242 4.320 0.001 0.000 0.208 51 K C 2.006 178.585 176.600 -0.034 0.000 1.048 51 K CA 1.069 57.318 56.287 -0.063 0.000 0.929 51 K CB -0.129 32.306 32.500 -0.108 0.000 0.713 51 K HN -0.073 nan 8.250 nan 0.000 0.439 52 V N 2.377 122.279 119.914 -0.019 0.000 2.255 52 V HA -0.309 3.811 4.120 0.001 0.000 0.247 52 V C 2.096 178.188 176.094 -0.003 0.000 1.051 52 V CA 2.112 64.409 62.300 -0.005 0.000 1.018 52 V CB -0.665 31.164 31.823 0.010 0.000 0.641 52 V HN 0.439 nan 8.190 nan 0.000 0.445 53 N N 0.674 119.373 118.700 -0.003 0.000 2.043 53 N HA -0.148 4.592 4.740 0.001 0.000 0.193 53 N C 2.154 177.661 175.510 -0.004 0.000 1.037 53 N CA 2.023 55.071 53.050 -0.003 0.000 0.851 53 N CB -0.646 37.840 38.487 -0.002 0.000 1.027 53 N HN 0.658 nan 8.380 nan 0.000 0.422 54 S N 0.882 116.577 115.700 -0.008 0.000 2.382 54 S HA -0.031 4.440 4.470 0.001 0.000 0.228 54 S C 2.152 176.753 174.600 0.001 0.000 1.027 54 S CA 0.618 58.815 58.200 -0.006 0.000 0.991 54 S CB -0.714 62.479 63.200 -0.011 0.000 0.823 54 S HN 0.262 nan 8.310 nan 0.000 0.469 55 I N 1.158 121.728 120.570 0.000 0.000 2.335 55 I HA -0.172 3.999 4.170 0.001 0.000 0.251 55 I C 2.250 178.376 176.117 0.015 0.000 1.129 55 I CA 1.382 62.689 61.300 0.011 0.000 1.402 55 I CB -0.336 37.668 38.000 0.007 0.000 1.069 55 I HN 0.320 nan 8.210 nan 0.000 0.424 56 I N 0.192 120.765 120.570 0.005 0.000 2.296 56 I HA -0.206 3.965 4.170 0.001 0.000 0.242 56 I C 1.833 177.949 176.117 -0.002 0.000 1.087 56 I CA 1.113 62.412 61.300 -0.001 0.000 1.393 56 I CB -0.327 37.670 38.000 -0.005 0.000 1.093 56 I HN 0.129 nan 8.210 nan 0.000 0.421 57 D N 0.798 121.197 120.400 -0.002 0.000 2.269 57 D HA -0.112 4.529 4.640 0.001 0.000 0.208 57 D C 1.881 178.180 176.300 -0.002 0.000 0.963 57 D CA 0.767 54.764 54.000 -0.005 0.000 0.864 57 D CB -0.198 40.598 40.800 -0.006 0.000 0.936 57 D HN 0.124 nan 8.370 nan 0.000 0.505 58 K N 0.003 120.408 120.400 0.008 0.000 2.418 58 K HA 0.129 4.450 4.320 0.001 0.000 0.195 58 K C 1.743 178.360 176.600 0.029 0.000 1.035 58 K CA -0.010 56.287 56.287 0.016 0.000 1.003 58 K CB -0.039 32.475 32.500 0.023 0.000 0.793 58 K HN 0.255 nan 8.250 nan 0.000 0.494 59 M N 0.735 120.352 119.600 0.027 0.000 2.447 59 M HA -0.058 4.423 4.480 0.001 0.000 0.264 59 M C 0.321 176.617 176.300 -0.007 0.000 1.095 59 M CA 0.549 55.866 55.300 0.028 0.000 1.125 59 M CB -0.029 32.574 32.600 0.006 0.000 1.389 59 M HN -0.025 nan 8.290 nan 0.000 0.459 60 N N 0.747 119.435 118.700 -0.020 0.000 2.653 60 N HA -0.145 4.595 4.740 0.001 0.000 0.211 60 N C -0.199 175.272 175.510 -0.064 0.000 1.060 60 N CA 0.991 54.020 53.050 -0.036 0.000 0.959 60 N CB -0.770 37.698 38.487 -0.031 0.000 0.958 60 N HN 0.227 nan 8.380 nan 0.000 0.461 61 T N 1.625 116.136 114.554 -0.072 0.000 2.875 61 T HA 0.303 4.653 4.350 0.001 0.000 0.307 61 T C -0.114 174.562 174.700 -0.039 0.000 1.013 61 T CA -0.600 61.416 62.100 -0.140 0.000 0.970 61 T CB 0.467 69.220 68.868 -0.191 0.000 0.986 61 T HN 0.152 nan 8.240 nan 0.000 0.536 62 Q N 2.736 122.541 119.800 0.008 0.000 2.553 62 Q HA 0.836 5.176 4.340 0.001 0.000 0.293 62 Q C -0.984 175.242 176.000 0.378 0.000 1.038 62 Q CA -1.103 54.841 55.803 0.236 0.000 0.777 62 Q CB 1.226 30.010 28.738 0.078 0.000 1.487 62 Q HN 0.413 nan 8.270 nan 0.000 0.426 63 F N -2.711 117.205 119.950 -0.055 0.000 2.923 63 F HA 0.616 5.143 4.527 0.001 0.000 0.323 63 F C -0.175 175.599 175.800 -0.042 0.000 1.189 63 F CA -1.769 56.207 58.000 -0.040 0.000 0.930 63 F CB 0.126 39.110 39.000 -0.026 0.000 1.414 63 F HN 0.462 nan 8.300 nan 0.000 0.496 64 E N 1.016 121.247 120.200 0.051 0.000 2.529 64 E HA 0.415 4.766 4.350 0.001 0.000 0.259 64 E C -0.256 176.223 176.600 -0.201 0.000 0.966 64 E CA 0.729 57.089 56.400 -0.067 0.000 0.937 64 E CB 0.824 30.508 29.700 -0.028 0.000 0.923 64 E HN 0.889 nan 8.360 nan 0.000 0.468 65 A N 2.671 125.400 122.820 -0.152 0.000 2.593 65 A HA 0.744 5.065 4.320 0.001 0.000 0.304 65 A C -0.687 176.841 177.584 -0.094 0.000 1.233 65 A CA 0.010 51.952 52.037 -0.159 0.000 0.661 65 A CB 1.019 19.895 19.000 -0.206 0.000 1.338 65 A HN 0.507 nan 8.150 nan 0.000 0.495 66 V N -4.090 115.779 119.914 -0.075 0.000 3.130 66 V HA 0.969 5.089 4.120 0.001 0.000 0.308 66 V C 0.321 176.397 176.094 -0.031 0.000 1.413 66 V CA 0.139 62.409 62.300 -0.051 0.000 1.053 66 V CB 0.946 32.737 31.823 -0.053 0.000 1.075 66 V HN 1.942 nan 8.190 nan 0.000 0.465 67 G N 0.181 108.964 108.800 -0.029 0.000 2.945 67 G HA2 0.725 4.685 3.960 0.001 0.000 0.156 67 G HA3 0.725 4.685 3.960 0.001 0.000 0.156 67 G C -0.372 174.515 174.900 -0.022 0.000 1.375 67 G CA -0.232 44.857 45.100 -0.017 0.000 1.039 67 G HN 1.319 nan 8.290 nan 0.000 0.586 68 R N -1.002 119.482 120.500 -0.027 0.000 2.574 68 R HA 0.650 4.991 4.340 0.001 0.000 0.288 68 R C -1.060 175.199 176.300 -0.069 0.000 1.004 68 R CA -0.514 55.572 56.100 -0.023 0.000 0.895 68 R CB 1.991 32.315 30.300 0.039 0.000 1.191 68 R HN 0.485 nan 8.270 nan 0.000 0.444 69 E N 2.651 122.749 120.200 -0.171 0.000 2.801 69 E HA 0.266 4.617 4.350 0.001 0.000 0.212 69 E C -1.363 174.924 176.600 -0.522 0.000 0.963 69 E CA -0.201 55.978 56.400 -0.369 0.000 1.247 69 E CB 0.503 29.886 29.700 -0.528 0.000 1.076 69 E HN 0.483 nan 8.360 nan 0.000 0.504 70 F N 1.429 121.380 119.950 0.001 0.000 2.458 70 F HA 0.359 4.887 4.527 0.001 0.000 0.330 70 F C 0.724 176.525 175.800 0.001 0.000 1.082 70 F CA -1.292 56.709 58.000 0.001 0.000 0.995 70 F CB 0.903 39.904 39.000 0.002 0.000 1.170 70 F HN -0.058 nan 8.300 nan 0.000 0.478 71 N N 0.503 119.314 118.700 0.184 0.000 2.379 71 N HA 0.054 4.794 4.740 0.001 0.000 0.260 71 N C 0.246 175.814 175.510 0.096 0.000 1.254 71 N CA -0.570 52.542 53.050 0.103 0.000 0.958 71 N CB 0.256 38.785 38.487 0.069 0.000 1.208 71 N HN 0.595 nan 8.380 nan 0.000 0.532 72 N N 0.151 118.886 118.700 0.059 0.000 2.362 72 N HA -0.035 4.705 4.740 0.001 0.000 0.204 72 N C -0.090 175.439 175.510 0.032 0.000 1.166 72 N CA 0.168 53.244 53.050 0.044 0.000 0.831 72 N CB -0.335 38.171 38.487 0.031 0.000 1.008 72 N HN 0.658 nan 8.380 nan 0.000 0.472 73 L N -0.121 121.125 121.223 0.038 0.000 2.741 73 L HA 0.270 4.610 4.340 0.001 0.000 0.237 73 L C -0.035 176.848 176.870 0.022 0.000 1.178 73 L CA 0.147 55.002 54.840 0.025 0.000 0.973 73 L CB 0.125 42.199 42.059 0.024 0.000 1.255 73 L HN 0.063 nan 8.230 nan 0.000 0.498 74 E N -0.482 119.737 120.200 0.032 0.000 4.044 74 E HA 0.168 4.518 4.350 0.001 0.000 0.216 74 E C 0.803 177.362 176.600 -0.069 0.000 1.104 74 E CA -0.138 56.255 56.400 -0.011 0.000 1.383 74 E CB 0.724 30.464 29.700 0.066 0.000 1.195 74 E HN 0.179 nan 8.360 nan 0.000 0.442 75 R N 0.209 120.681 120.500 -0.047 0.000 2.161 75 R HA 0.093 4.434 4.340 0.001 0.000 0.213 75 R C 1.875 178.122 176.300 -0.088 0.000 1.055 75 R CA 0.651 56.723 56.100 -0.046 0.000 0.996 75 R CB 0.194 30.484 30.300 -0.017 0.000 0.901 75 R HN 0.063 nan 8.270 nan 0.000 0.456 76 R N 0.124 120.564 120.500 -0.100 0.000 2.152 76 R HA -0.044 4.297 4.340 0.001 0.000 0.232 76 R C 1.841 178.038 176.300 -0.172 0.000 1.117 76 R CA 1.105 57.140 56.100 -0.108 0.000 0.981 76 R CB -0.073 30.173 30.300 -0.089 0.000 0.870 76 R HN 0.232 nan 8.270 nan 0.000 0.451 77 I N -0.174 120.224 120.570 -0.286 0.000 2.585 77 I HA -0.133 4.038 4.170 0.001 0.000 0.254 77 I C 2.389 178.191 176.117 -0.525 0.000 1.129 77 I CA 0.632 61.646 61.300 -0.477 0.000 1.455 77 I CB -0.090 37.446 38.000 -0.773 0.000 1.111 77 I HN 0.172 nan 8.210 nan 0.000 0.433 78 E N 1.290 121.234 120.200 -0.426 0.000 2.160 78 E HA -0.306 4.045 4.350 0.001 0.000 0.195 78 E C 1.829 178.383 176.600 -0.077 0.000 0.991 78 E CA 1.626 57.941 56.400 -0.142 0.000 0.810 78 E CB 0.010 29.710 29.700 0.000 0.000 0.742 78 E HN 0.357 nan 8.360 nan 0.000 0.466 79 N N 0.171 118.812 118.700 -0.098 0.000 2.171 79 N HA -0.156 4.585 4.740 0.001 0.000 0.184 79 N C 1.834 177.306 175.510 -0.064 0.000 1.021 79 N CA 0.707 53.721 53.050 -0.060 0.000 0.854 79 N CB -0.282 38.170 38.487 -0.058 0.000 0.994 79 N HN 0.156 nan 8.380 nan 0.000 0.426 80 L N 1.751 122.914 121.223 -0.101 0.000 1.990 80 L HA -0.191 4.150 4.340 0.001 0.000 0.213 80 L C 2.009 178.851 176.870 -0.046 0.000 1.072 80 L CA 1.877 56.666 54.840 -0.085 0.000 0.755 80 L CB -1.553 40.436 42.059 -0.116 0.000 0.889 80 L HN 0.412 nan 8.230 nan 0.000 0.432 81 N N -0.004 118.675 118.700 -0.035 0.000 2.084 81 N HA -0.287 4.454 4.740 0.001 0.000 0.190 81 N C 2.026 177.564 175.510 0.048 0.000 1.030 81 N CA 1.873 54.950 53.050 0.044 0.000 0.849 81 N CB -0.175 38.391 38.487 0.132 0.000 1.012 81 N HN 0.530 nan 8.380 nan 0.000 0.423 82 K N 1.104 121.523 120.400 0.032 0.000 2.015 82 K HA -0.194 4.126 4.320 0.001 0.000 0.216 82 K C 2.018 178.627 176.600 0.016 0.000 1.052 82 K CA 1.647 57.952 56.287 0.031 0.000 0.937 82 K CB -0.108 32.401 32.500 0.017 0.000 0.719 82 K HN 0.139 nan 8.250 nan 0.000 0.446 83 K N 0.224 120.618 120.400 -0.011 0.000 2.059 83 K HA -0.224 4.097 4.320 0.001 0.000 0.212 83 K C 2.298 178.869 176.600 -0.049 0.000 1.050 83 K CA 2.109 58.376 56.287 -0.034 0.000 0.927 83 K CB -0.230 32.239 32.500 -0.050 0.000 0.714 83 K HN 0.371 nan 8.250 nan 0.000 0.447 84 M N 1.094 120.673 119.600 -0.035 0.000 2.077 84 M HA -0.195 4.286 4.480 0.001 0.000 0.261 84 M C 1.863 178.172 176.300 0.014 0.000 1.070 84 M CA 1.721 56.981 55.300 -0.068 0.000 1.125 84 M CB -0.156 32.449 32.600 0.008 0.000 1.339 84 M HN 0.144 nan 8.290 nan 0.000 0.409 85 E N 0.369 120.639 120.200 0.116 0.000 2.049 85 E HA -0.263 4.087 4.350 0.001 0.000 0.198 85 E C 1.591 178.277 176.600 0.145 0.000 1.007 85 E CA 1.892 58.399 56.400 0.179 0.000 0.809 85 E CB -0.232 29.544 29.700 0.127 0.000 0.749 85 E HN 0.541 nan 8.360 nan 0.000 0.450 86 D N -0.345 120.098 120.400 0.071 0.000 2.116 86 D HA -0.139 4.502 4.640 0.001 0.000 0.193 86 D C 1.919 178.241 176.300 0.036 0.000 0.998 86 D CA 1.454 55.484 54.000 0.051 0.000 0.836 86 D CB -0.704 40.106 40.800 0.016 0.000 0.951 86 D HN 0.297 nan 8.370 nan 0.000 0.449 87 G N -0.735 108.039 108.800 -0.042 0.000 2.422 87 G HA2 -0.230 3.730 3.960 0.001 0.000 0.218 87 G HA3 -0.230 3.730 3.960 0.001 0.000 0.218 87 G C 1.558 176.416 174.900 -0.070 0.000 1.146 87 G CA 0.125 45.151 45.100 -0.123 0.000 0.769 87 G HN 0.268 nan 8.290 nan 0.000 0.547 88 F N -0.085 119.920 119.950 0.091 0.000 2.234 88 F HA 0.084 4.612 4.527 0.001 0.000 0.299 88 F C 2.410 178.361 175.800 0.252 0.000 1.087 88 F CA 0.362 58.467 58.000 0.174 0.000 1.340 88 F CB 0.006 39.156 39.000 0.250 0.000 1.031 88 F HN 0.140 nan 8.300 nan 0.000 0.500 89 L N 0.155 121.587 121.223 0.347 0.000 2.093 89 L HA -0.204 4.136 4.340 0.001 0.000 0.208 89 L C 1.613 178.621 176.870 0.230 0.000 1.085 89 L CA 1.789 56.795 54.840 0.278 0.000 0.755 89 L CB -0.486 41.678 42.059 0.176 0.000 0.904 89 L HN -0.079 nan 8.230 nan 0.000 0.435 90 D N -0.854 119.637 120.400 0.151 0.000 2.144 90 D HA -0.150 4.490 4.640 0.001 0.000 0.200 90 D C 2.314 178.684 176.300 0.116 0.000 0.978 90 D CA 1.412 55.472 54.000 0.099 0.000 0.833 90 D CB -0.267 40.544 40.800 0.018 0.000 0.961 90 D HN 0.231 nan 8.370 nan 0.000 0.470 91 V N -0.248 119.722 119.914 0.094 0.000 2.270 91 V HA -0.207 3.914 4.120 0.001 0.000 0.245 91 V C 2.004 178.130 176.094 0.052 0.000 1.043 91 V CA 1.443 63.750 62.300 0.012 0.000 1.014 91 V CB -0.573 31.187 31.823 -0.106 0.000 0.645 91 V HN 0.293 nan 8.190 nan 0.000 0.447 92 W N 0.094 121.492 121.300 0.163 0.000 2.358 92 W HA -0.158 4.503 4.660 0.001 0.000 0.303 92 W C 2.714 179.296 176.519 0.104 0.000 1.208 92 W CA 1.670 59.087 57.345 0.120 0.000 1.274 92 W CB -0.855 28.663 29.460 0.096 0.000 1.138 92 W HN 0.107 nan 8.180 nan 0.000 0.515 93 T N -0.398 114.359 114.554 0.339 0.000 2.652 93 T HA -0.319 4.032 4.350 0.001 0.000 0.267 93 T C 1.361 176.184 174.700 0.206 0.000 1.039 93 T CA 1.805 64.043 62.100 0.230 0.000 1.153 93 T CB -0.794 68.187 68.868 0.188 0.000 0.863 93 T HN 0.124 nan 8.240 nan 0.000 0.428 94 Y N 2.611 122.957 120.300 0.077 0.000 2.089 94 Y HA -0.205 4.345 4.550 0.001 0.000 0.282 94 Y C 2.334 178.256 175.900 0.037 0.000 1.139 94 Y CA 1.539 59.663 58.100 0.040 0.000 1.123 94 Y CB -0.591 37.876 38.460 0.012 0.000 0.980 94 Y HN 0.142 nan 8.280 nan 0.000 0.493 95 N N 0.356 119.121 118.700 0.108 0.000 2.018 95 N HA -0.250 4.490 4.740 0.001 0.000 0.196 95 N C 2.019 177.532 175.510 0.006 0.000 1.043 95 N CA 1.888 54.945 53.050 0.012 0.000 0.856 95 N CB -1.154 37.337 38.487 0.006 0.000 1.042 95 N HN 0.503 nan 8.380 nan 0.000 0.423 96 A N 1.712 124.594 122.820 0.104 0.000 1.873 96 A HA -0.205 4.116 4.320 0.001 0.000 0.218 96 A C 2.076 179.666 177.584 0.010 0.000 1.193 96 A CA 1.636 53.729 52.037 0.093 0.000 0.629 96 A CB -0.574 18.510 19.000 0.141 0.000 0.826 96 A HN 0.278 nan 8.150 nan 0.000 0.447 97 E N -0.155 120.032 120.200 -0.022 0.000 2.049 97 E HA -0.195 4.155 4.350 0.001 0.000 0.198 97 E C 2.098 178.626 176.600 -0.120 0.000 1.007 97 E CA 1.339 57.700 56.400 -0.066 0.000 0.809 97 E CB -0.453 29.202 29.700 -0.074 0.000 0.749 97 E HN 0.666 nan 8.360 nan 0.000 0.450 98 L N 0.446 121.537 121.223 -0.221 0.000 2.156 98 L HA -0.143 4.198 4.340 0.001 0.000 0.208 98 L C 2.624 179.424 176.870 -0.118 0.000 1.095 98 L CA 0.208 54.917 54.840 -0.217 0.000 0.770 98 L CB -0.289 41.560 42.059 -0.351 0.000 0.914 98 L HN 0.129 nan 8.230 nan 0.000 0.439 99 L N -0.263 120.910 121.223 -0.083 0.000 1.989 99 L HA -0.197 4.143 4.340 0.001 0.000 0.211 99 L C 2.431 179.281 176.870 -0.034 0.000 1.071 99 L CA 1.747 56.563 54.840 -0.039 0.000 0.749 99 L CB -0.467 41.591 42.059 -0.003 0.000 0.890 99 L HN -0.095 nan 8.230 nan 0.000 0.431 100 V N -0.212 119.685 119.914 -0.029 0.000 2.252 100 V HA -0.354 3.767 4.120 0.001 0.000 0.249 100 V C 2.602 178.677 176.094 -0.032 0.000 1.056 100 V CA 2.209 64.495 62.300 -0.024 0.000 1.022 100 V CB -0.651 31.163 31.823 -0.016 0.000 0.641 100 V HN 0.458 nan 8.190 nan 0.000 0.445 101 L N -1.377 119.819 121.223 -0.044 0.000 2.012 101 L HA -0.280 4.061 4.340 0.001 0.000 0.210 101 L C 2.565 179.414 176.870 -0.035 0.000 1.073 101 L CA 2.071 56.886 54.840 -0.042 0.000 0.748 101 L CB -0.501 41.525 42.059 -0.056 0.000 0.891 101 L HN 0.336 nan 8.230 nan 0.000 0.431 102 M N -0.979 118.597 119.600 -0.040 0.000 2.086 102 M HA -0.181 4.299 4.480 0.001 0.000 0.261 102 M C 2.256 178.541 176.300 -0.025 0.000 1.067 102 M CA 1.557 56.839 55.300 -0.030 0.000 1.116 102 M CB -0.245 32.336 32.600 -0.033 0.000 1.348 102 M HN 0.117 nan 8.290 nan 0.000 0.407 103 E N 0.199 120.381 120.200 -0.029 0.000 2.107 103 E HA -0.105 4.246 4.350 0.001 0.000 0.191 103 E C 1.670 178.249 176.600 -0.034 0.000 0.982 103 E CA 0.854 57.233 56.400 -0.035 0.000 0.809 103 E CB -0.561 29.116 29.700 -0.038 0.000 0.756 103 E HN 0.452 nan 8.360 nan 0.000 0.459 104 N N 1.327 120.011 118.700 -0.026 0.000 2.069 104 N HA -0.196 4.544 4.740 0.001 0.000 0.191 104 N C 1.753 177.257 175.510 -0.011 0.000 1.031 104 N CA 1.157 54.196 53.050 -0.019 0.000 0.852 104 N CB -0.324 38.153 38.487 -0.016 0.000 1.018 104 N HN 0.378 nan 8.380 nan 0.000 0.423 105 E N 0.924 121.119 120.200 -0.008 0.000 2.038 105 E HA -0.159 4.192 4.350 0.001 0.000 0.195 105 E C 1.913 178.524 176.600 0.018 0.000 1.000 105 E CA 0.975 57.378 56.400 0.004 0.000 0.803 105 E CB 0.025 29.727 29.700 0.003 0.000 0.750 105 E HN 0.238 nan 8.360 nan 0.000 0.448 106 R N -0.345 120.160 120.500 0.008 0.000 2.159 106 R HA -0.097 4.244 4.340 0.001 0.000 0.237 106 R C 2.323 178.631 176.300 0.013 0.000 1.131 106 R CA 1.604 57.715 56.100 0.019 0.000 0.982 106 R CB -0.183 30.112 30.300 -0.009 0.000 0.868 106 R HN 0.267 nan 8.270 nan 0.000 0.453 107 T N 1.260 115.800 114.554 -0.024 0.000 2.701 107 T HA -0.051 4.299 4.350 0.001 0.000 0.263 107 T C 1.793 176.488 174.700 -0.009 0.000 1.040 107 T CA 0.893 62.958 62.100 -0.058 0.000 1.147 107 T CB -0.058 68.769 68.868 -0.069 0.000 0.865 107 T HN 0.158 nan 8.240 nan 0.000 0.426 108 L N 0.893 122.140 121.223 0.039 0.000 2.201 108 L HA -0.067 4.273 4.340 0.001 0.000 0.212 108 L C 2.300 179.219 176.870 0.081 0.000 1.105 108 L CA 0.975 55.865 54.840 0.084 0.000 0.775 108 L CB -0.494 41.594 42.059 0.048 0.000 0.913 108 L HN 0.222 nan 8.230 nan 0.000 0.440 109 D N -0.271 120.180 120.400 0.085 0.000 2.194 109 D HA -0.154 4.487 4.640 0.001 0.000 0.204 109 D C 1.923 178.217 176.300 -0.009 0.000 0.964 109 D CA 0.851 54.927 54.000 0.125 0.000 0.846 109 D CB 0.074 41.002 40.800 0.213 0.000 0.962 109 D HN 0.215 nan 8.370 nan 0.000 0.490 110 F N 1.989 121.835 119.950 -0.172 0.000 2.126 110 F HA -0.235 4.293 4.527 0.001 0.000 0.299 110 F C 2.337 177.975 175.800 -0.269 0.000 1.096 110 F CA 1.603 59.444 58.000 -0.264 0.000 1.255 110 F CB -0.191 38.641 39.000 -0.281 0.000 0.997 110 F HN 0.013 nan 8.300 nan 0.000 0.479 111 H N 0.004 118.981 119.070 -0.155 0.000 2.326 111 H HA -0.119 4.437 4.556 0.001 0.000 0.301 111 H C 1.907 177.061 175.328 -0.291 0.000 1.081 111 H CA 1.920 57.843 56.048 -0.207 0.000 1.334 111 H CB -0.859 28.862 29.762 -0.067 0.000 1.385 111 H HN 0.320 nan 8.280 nan 0.000 0.504 112 D N -0.093 120.252 120.400 -0.092 0.000 2.116 112 D HA -0.165 4.475 4.640 0.001 0.000 0.193 112 D C 2.347 178.445 176.300 -0.337 0.000 0.998 112 D CA 1.762 55.681 54.000 -0.135 0.000 0.836 112 D CB -0.069 40.750 40.800 0.031 0.000 0.951 112 D HN 0.126 nan 8.370 nan 0.000 0.449 113 S N -0.100 115.172 115.700 -0.713 0.000 2.359 113 S HA -0.213 4.258 4.470 0.001 0.000 0.223 113 S C 1.797 176.058 174.600 -0.565 0.000 1.039 113 S CA 1.447 59.042 58.200 -1.007 0.000 1.042 113 S CB -0.266 62.262 63.200 -1.119 0.000 0.915 113 S HN 0.176 nan 8.310 nan 0.000 0.439 114 N N 0.994 119.328 118.700 -0.610 0.000 2.120 114 N HA -0.048 4.692 4.740 0.001 0.000 0.188 114 N C 1.806 177.014 175.510 -0.502 0.000 1.024 114 N CA 1.306 53.992 53.050 -0.606 0.000 0.852 114 N CB -1.061 36.901 38.487 -0.874 0.000 1.003 114 N HN 0.275 nan 8.380 nan 0.000 0.424 115 V N 1.625 121.266 119.914 -0.455 0.000 2.252 115 V HA -0.241 3.879 4.120 0.001 0.000 0.249 115 V C 2.448 178.526 176.094 -0.027 0.000 1.056 115 V CA 1.595 63.755 62.300 -0.234 0.000 1.022 115 V CB -0.397 31.340 31.823 -0.143 0.000 0.641 115 V HN 0.345 nan 8.190 nan 0.000 0.445 116 K N -0.266 120.133 120.400 -0.000 0.000 2.097 116 K HA -0.205 4.115 4.320 0.001 0.000 0.206 116 K C 1.959 178.648 176.600 0.149 0.000 1.049 116 K CA 1.891 58.275 56.287 0.163 0.000 0.933 116 K CB -0.272 32.342 32.500 0.191 0.000 0.717 116 K HN 0.588 nan 8.250 nan 0.000 0.442 117 N N 0.496 119.197 118.700 0.001 0.000 2.069 117 N HA -0.204 4.537 4.740 0.001 0.000 0.191 117 N C 1.719 177.257 175.510 0.047 0.000 1.031 117 N CA 1.009 54.059 53.050 -0.001 0.000 0.852 117 N CB -0.058 38.370 38.487 -0.098 0.000 1.018 117 N HN 0.016 nan 8.380 nan 0.000 0.423 118 L N -0.034 121.203 121.223 0.023 0.000 2.056 118 L HA -0.139 4.202 4.340 0.001 0.000 0.207 118 L C 1.941 178.923 176.870 0.186 0.000 1.078 118 L CA 1.475 56.362 54.840 0.079 0.000 0.749 118 L CB -0.762 41.304 42.059 0.011 0.000 0.901 118 L HN 0.242 nan 8.230 nan 0.000 0.433 119 Y N 0.251 120.620 120.300 0.114 0.000 2.128 119 Y HA -0.295 4.256 4.550 0.001 0.000 0.284 119 Y C 2.207 178.219 175.900 0.187 0.000 1.154 119 Y CA 2.231 60.447 58.100 0.194 0.000 1.149 119 Y CB -0.179 38.364 38.460 0.138 0.000 0.976 119 Y HN 0.295 nan 8.280 nan 0.000 0.505 120 D N -0.304 120.235 120.400 0.232 0.000 2.234 120 D HA -0.094 4.547 4.640 0.001 0.000 0.205 120 D C 1.947 178.251 176.300 0.007 0.000 0.962 120 D CA 0.880 54.951 54.000 0.119 0.000 0.855 120 D CB -0.076 40.828 40.800 0.173 0.000 0.951 120 D HN 0.376 nan 8.370 nan 0.000 0.500 121 K N 0.377 120.791 120.400 0.024 0.000 2.025 121 K HA -0.075 4.246 4.320 0.001 0.000 0.207 121 K C 2.122 178.684 176.600 -0.064 0.000 1.049 121 K CA 0.572 56.861 56.287 0.002 0.000 0.933 121 K CB 0.039 32.566 32.500 0.045 0.000 0.714 121 K HN -0.093 nan 8.250 nan 0.000 0.438 122 V N 1.213 121.068 119.914 -0.098 0.000 2.255 122 V HA -0.291 3.830 4.120 0.001 0.000 0.247 122 V C 2.386 178.171 176.094 -0.515 0.000 1.051 122 V CA 2.012 64.154 62.300 -0.263 0.000 1.018 122 V CB -0.541 31.145 31.823 -0.228 0.000 0.641 122 V HN 0.361 nan 8.190 nan 0.000 0.445 123 R N -0.200 119.932 120.500 -0.613 0.000 2.113 123 R HA -0.209 4.132 4.340 0.001 0.000 0.244 123 R C 2.250 178.360 176.300 -0.317 0.000 1.142 123 R CA 2.039 57.765 56.100 -0.624 0.000 0.953 123 R CB -0.352 29.770 30.300 -0.298 0.000 0.860 123 R HN 0.469 nan 8.270 nan 0.000 0.438 124 L N 0.120 121.234 121.223 -0.182 0.000 2.156 124 L HA -0.096 4.244 4.340 0.001 0.000 0.208 124 L C 2.752 179.567 176.870 -0.091 0.000 1.095 124 L CA 1.082 55.860 54.840 -0.104 0.000 0.770 124 L CB -0.370 41.656 42.059 -0.054 0.000 0.914 124 L HN 0.356 nan 8.230 nan 0.000 0.439 125 Q N 0.812 120.557 119.800 -0.092 0.000 2.234 125 Q HA -0.150 4.191 4.340 0.001 0.000 0.206 125 Q C -0.194 175.846 176.000 0.066 0.000 0.980 125 Q CA 1.024 56.824 55.803 -0.005 0.000 0.869 125 Q CB 0.174 28.901 28.738 -0.019 0.000 0.912 125 Q HN 0.471 nan 8.270 nan 0.000 0.436 126 L N -1.904 119.271 121.223 -0.081 0.000 2.470 126 L HA 0.463 4.804 4.340 0.001 0.000 0.256 126 L C 0.033 176.941 176.870 0.064 0.000 1.357 126 L CA -0.743 54.106 54.840 0.014 0.000 0.902 126 L CB 1.014 42.821 42.059 -0.420 0.000 1.121 126 L HN -0.216 nan 8.230 nan 0.000 0.507 127 R N 1.624 122.188 120.500 0.107 0.000 2.325 127 R HA -0.152 4.189 4.340 0.001 0.000 0.208 127 R C 0.786 177.203 176.300 0.195 0.000 1.043 127 R CA 2.289 58.431 56.100 0.070 0.000 0.829 127 R CB -0.691 29.567 30.300 -0.071 0.000 0.763 127 R HN 0.877 nan 8.270 nan 0.000 0.446 128 D N -0.999 119.590 120.400 0.316 0.000 2.427 128 D HA 0.071 4.711 4.640 0.001 0.000 0.224 128 D C -0.040 176.389 176.300 0.215 0.000 1.157 128 D CA -0.172 53.977 54.000 0.248 0.000 0.828 128 D CB -0.027 40.853 40.800 0.134 0.000 0.974 128 D HN 0.102 nan 8.370 nan 0.000 0.498 129 N N 0.636 119.548 118.700 0.354 0.000 2.383 129 N HA 0.297 5.038 4.740 0.001 0.000 0.192 129 N C -0.333 175.556 175.510 0.632 0.000 1.141 129 N CA 0.150 53.435 53.050 0.391 0.000 0.851 129 N CB 0.752 39.476 38.487 0.396 0.000 0.976 129 N HN 0.402 nan 8.380 nan 0.000 0.465 130 A N -0.384 122.777 122.820 0.568 0.000 2.594 130 A HA 0.570 4.891 4.320 0.001 0.000 0.295 130 A C -0.995 176.721 177.584 0.220 0.000 1.071 130 A CA -0.801 51.429 52.037 0.322 0.000 0.685 130 A CB 1.620 20.646 19.000 0.043 0.000 1.285 130 A HN 0.034 nan 8.150 nan 0.000 0.405 131 K N 0.844 121.227 120.400 -0.028 0.000 2.156 131 K HA 0.422 4.742 4.320 0.001 0.000 0.271 131 K C -0.701 175.942 176.600 0.072 0.000 0.995 131 K CA -0.193 56.068 56.287 -0.044 0.000 0.890 131 K CB 0.849 33.202 32.500 -0.246 0.000 1.073 131 K HN 0.671 nan 8.250 nan 0.000 0.454 132 E N 5.316 125.573 120.200 0.094 0.000 1.963 132 E HA 0.050 4.401 4.350 0.001 0.000 0.274 132 E C 0.534 177.104 176.600 -0.050 0.000 1.061 132 E CA -0.101 56.329 56.400 0.050 0.000 0.847 132 E CB 0.617 30.388 29.700 0.119 0.000 1.083 132 E HN 0.610 nan 8.360 nan 0.000 0.402 133 L N 1.460 122.610 121.223 -0.120 0.000 2.046 133 L HA -0.142 4.199 4.340 0.001 0.000 0.208 133 L C 1.695 178.520 176.870 -0.075 0.000 1.077 133 L CA 1.514 56.298 54.840 -0.093 0.000 0.747 133 L CB -0.206 41.792 42.059 -0.101 0.000 0.896 133 L HN 0.864 nan 8.230 nan 0.000 0.432 134 G N -0.923 107.809 108.800 -0.114 0.000 2.195 134 G HA2 -0.275 3.685 3.960 0.001 0.000 0.224 134 G HA3 -0.275 3.685 3.960 0.001 0.000 0.224 134 G C 0.497 175.374 174.900 -0.037 0.000 0.990 134 G CA 0.361 45.410 45.100 -0.085 0.000 0.639 134 G HN 0.446 nan 8.290 nan 0.000 0.514 135 N N 0.726 119.410 118.700 -0.027 0.000 2.322 135 N HA 0.430 5.170 4.740 0.001 0.000 0.194 135 N C 1.611 177.175 175.510 0.090 0.000 1.126 135 N CA 1.168 54.252 53.050 0.057 0.000 0.845 135 N CB 0.360 38.890 38.487 0.072 0.000 0.976 135 N HN 1.376 nan 8.380 nan 0.000 0.475 136 G N -0.403 108.377 108.800 -0.034 0.000 2.136 136 G HA2 -0.273 3.688 3.960 0.001 0.000 0.242 136 G HA3 -0.273 3.688 3.960 0.001 0.000 0.242 136 G C -0.117 174.771 174.900 -0.020 0.000 0.989 136 G CA -0.064 45.031 45.100 -0.009 0.000 0.682 136 G HN 0.396 nan 8.290 nan 0.000 0.522 137 C N -0.435 118.751 119.300 -0.190 0.000 2.529 137 C HA 0.850 5.311 4.460 0.001 0.000 0.329 137 C C -0.048 174.620 174.990 -0.537 0.000 1.194 137 C CA -0.986 57.891 59.018 -0.236 0.000 1.779 137 C CB 0.989 28.697 27.740 -0.053 0.000 2.322 137 C HN 0.310 nan 8.230 nan 0.000 0.500 138 F N 1.139 121.013 119.950 -0.126 0.000 2.482 138 F HA 0.471 4.999 4.527 0.001 0.000 0.331 138 F C 0.299 175.877 175.800 -0.369 0.000 1.115 138 F CA -0.422 57.421 58.000 -0.261 0.000 0.955 138 F CB 1.060 39.839 39.000 -0.367 0.000 1.136 138 F HN 0.557 nan 8.300 nan 0.000 0.452 139 E N 3.436 123.546 120.200 -0.151 0.000 2.166 139 E HA 0.361 4.712 4.350 0.001 0.000 0.275 139 E C -1.273 175.182 176.600 -0.241 0.000 0.941 139 E CA -0.659 55.607 56.400 -0.223 0.000 0.784 139 E CB 1.005 30.613 29.700 -0.155 0.000 1.115 139 E HN 0.476 nan 8.360 nan 0.000 0.399 140 F N 3.284 123.176 119.950 -0.097 0.000 2.495 140 F HA 0.065 4.592 4.527 0.001 0.000 0.365 140 F C 0.907 176.669 175.800 -0.064 0.000 1.090 140 F CA -0.259 57.677 58.000 -0.107 0.000 1.235 140 F CB 0.498 39.311 39.000 -0.312 0.000 1.119 140 F HN 0.701 nan 8.300 nan 0.000 0.562 141 Y N 1.183 121.660 120.300 0.294 0.000 2.421 141 Y HA -0.164 4.387 4.550 0.001 0.000 0.292 141 Y C 1.541 177.579 175.900 0.230 0.000 1.136 141 Y CA 0.733 58.968 58.100 0.224 0.000 1.255 141 Y CB -0.206 38.386 38.460 0.219 0.000 0.991 141 Y HN 0.494 nan 8.280 nan 0.000 0.552 142 H N -1.421 117.795 119.070 0.245 0.000 2.713 142 H HA 0.486 5.043 4.556 0.001 0.000 0.340 142 H C -0.654 174.681 175.328 0.011 0.000 1.271 142 H CA -1.271 54.830 56.048 0.089 0.000 1.306 142 H CB 0.691 30.466 29.762 0.022 0.000 1.839 142 H HN -0.100 nan 8.280 nan 0.000 0.627 143 K N -0.096 120.248 120.400 -0.093 0.000 2.154 143 K HA 0.454 4.775 4.320 0.001 0.000 0.264 143 K C -0.626 175.730 176.600 -0.406 0.000 1.008 143 K CA -0.392 55.785 56.287 -0.184 0.000 0.937 143 K CB 1.007 33.467 32.500 -0.066 0.000 1.002 143 K HN 0.574 nan 8.250 nan 0.000 0.469 144 c N 1.960 120.343 118.600 -0.362 0.000 3.086 144 c HA 0.445 5.015 4.570 0.001 0.000 0.311 144 c C -1.464 172.489 174.090 -0.228 0.000 1.260 144 c CA -0.504 55.563 56.329 -0.436 0.000 1.426 144 c CB 1.046 43.059 42.510 -0.829 0.000 1.826 144 c HN 1.050 nan 8.230 nan 0.000 0.474 145 D N 2.904 123.180 120.400 -0.206 0.000 2.712 145 D HA 0.310 4.951 4.640 0.001 0.000 0.252 145 D C 0.161 176.362 176.300 -0.165 0.000 1.123 145 D CA -0.351 53.561 54.000 -0.145 0.000 1.109 145 D CB 0.410 41.144 40.800 -0.109 0.000 1.313 145 D HN 0.492 nan 8.370 nan 0.000 0.629 146 N N 0.265 118.873 118.700 -0.152 0.000 2.109 146 N HA -0.108 4.632 4.740 0.001 0.000 0.188 146 N C 1.502 176.931 175.510 -0.135 0.000 1.034 146 N CA 1.111 54.050 53.050 -0.185 0.000 0.846 146 N CB -0.280 38.121 38.487 -0.144 0.000 1.010 146 N HN 0.519 nan 8.380 nan 0.000 0.425 147 E N 0.303 120.448 120.200 -0.091 0.000 2.209 147 E HA -0.152 4.199 4.350 0.001 0.000 0.196 147 E C 2.014 178.576 176.600 -0.062 0.000 0.993 147 E CA 0.651 57.014 56.400 -0.061 0.000 0.819 147 E CB -0.160 29.514 29.700 -0.043 0.000 0.745 147 E HN 0.371 nan 8.360 nan 0.000 0.477 148 c N 0.357 118.900 118.600 -0.094 0.000 2.425 148 c HA -0.093 4.477 4.570 0.001 0.000 0.277 148 c C 2.326 176.369 174.090 -0.077 0.000 1.280 148 c CA 0.738 57.001 56.329 -0.110 0.000 1.744 148 c CB -0.549 41.835 42.510 -0.209 0.000 1.989 148 c HN 0.383 nan 8.230 nan 0.000 0.491 149 M N 0.269 119.812 119.600 -0.096 0.000 2.556 149 M HA 0.053 4.533 4.480 0.001 0.000 0.245 149 M C 1.921 178.181 176.300 -0.067 0.000 1.128 149 M CA 0.624 55.882 55.300 -0.071 0.000 1.069 149 M CB -0.216 32.322 32.600 -0.104 0.000 1.469 149 M HN 0.470 nan 8.290 nan 0.000 0.494 150 E N 0.288 120.460 120.200 -0.047 0.000 2.047 150 E HA -0.173 4.178 4.350 0.001 0.000 0.191 150 E C 2.097 178.697 176.600 0.000 0.000 0.987 150 E CA 1.781 58.168 56.400 -0.022 0.000 0.799 150 E CB -0.106 29.588 29.700 -0.011 0.000 0.752 150 E HN 0.506 nan 8.360 nan 0.000 0.449 151 S N 0.611 116.327 115.700 0.026 0.000 2.419 151 S HA -0.113 4.358 4.470 0.001 0.000 0.233 151 S C 2.176 176.826 174.600 0.085 0.000 1.016 151 S CA 0.961 59.200 58.200 0.064 0.000 0.974 151 S CB -0.372 62.883 63.200 0.092 0.000 0.786 151 S HN 0.050 nan 8.310 nan 0.000 0.492 152 V N 2.390 122.340 119.914 0.060 0.000 2.295 152 V HA -0.164 3.956 4.120 0.001 0.000 0.246 152 V C 2.929 178.968 176.094 -0.091 0.000 1.049 152 V CA 2.227 64.531 62.300 0.007 0.000 1.024 152 V CB -0.843 30.962 31.823 -0.029 0.000 0.648 152 V HN 0.492 nan 8.190 nan 0.000 0.447 153 R N 0.322 120.727 120.500 -0.159 0.000 2.066 153 R HA -0.103 4.237 4.340 0.001 0.000 0.232 153 R C 2.279 178.592 176.300 0.022 0.000 1.131 153 R CA 1.543 57.561 56.100 -0.137 0.000 0.955 153 R CB -0.608 29.626 30.300 -0.110 0.000 0.851 153 R HN 0.459 nan 8.270 nan 0.000 0.432 154 N N 0.020 118.738 118.700 0.029 0.000 2.091 154 N HA -0.153 4.587 4.740 0.001 0.000 0.193 154 N C 1.239 176.785 175.510 0.061 0.000 1.021 154 N CA 1.952 55.032 53.050 0.051 0.000 0.862 154 N CB -0.350 38.164 38.487 0.045 0.000 1.018 154 N HN 0.546 nan 8.380 nan 0.000 0.429 155 G N -1.946 106.892 108.800 0.064 0.000 2.130 155 G HA2 -0.211 3.750 3.960 0.001 0.000 0.216 155 G HA3 -0.211 3.750 3.960 0.001 0.000 0.216 155 G C 0.126 175.076 174.900 0.083 0.000 0.999 155 G CA 0.563 45.707 45.100 0.073 0.000 0.686 155 G HN 0.377 nan 8.290 nan 0.000 0.515 156 T N -0.283 114.326 114.554 0.092 0.000 3.293 156 T HA 0.348 4.699 4.350 0.001 0.000 0.276 156 T C 0.142 174.910 174.700 0.113 0.000 1.003 156 T CA -0.370 61.778 62.100 0.080 0.000 0.916 156 T CB 0.309 69.205 68.868 0.047 0.000 1.134 156 T HN 0.503 nan 8.240 nan 0.000 0.530 157 Y N 2.505 122.839 120.300 0.056 0.000 2.465 157 Y HA 0.347 4.898 4.550 0.001 0.000 0.331 157 Y C -0.177 175.791 175.900 0.115 0.000 1.102 157 Y CA -0.857 57.304 58.100 0.102 0.000 1.358 157 Y CB 0.395 38.922 38.460 0.112 0.000 1.213 157 Y HN 0.048 nan 8.280 nan 0.000 0.525 158 D N 5.419 125.481 120.400 -0.563 0.000 2.373 158 D HA 0.055 4.695 4.640 0.001 0.000 0.227 158 D C 0.256 176.176 176.300 -0.635 0.000 1.091 158 D CA -0.112 53.620 54.000 -0.447 0.000 0.840 158 D CB 0.348 40.931 40.800 -0.363 0.000 1.060 158 D HN 0.660 nan 8.370 nan 0.000 0.502 159 Y N 6.277 126.385 120.300 -0.321 0.000 2.133 159 Y HA 0.000 4.551 4.550 0.001 0.000 0.287 159 Y C -0.932 174.852 175.900 -0.194 0.000 1.134 159 Y CA 1.294 59.340 58.100 -0.091 0.000 1.133 159 Y CB -0.538 37.962 38.460 0.067 0.000 0.987 159 Y HN 0.413 nan 8.280 nan 0.000 0.502 160 P HA -0.118 nan 4.420 nan 0.000 0.239 160 P C 0.698 177.754 177.300 -0.405 0.000 1.184 160 P CA 1.358 64.307 63.100 -0.253 0.000 0.760 160 P CB -0.030 31.609 31.700 -0.102 0.000 0.884 161 Q N -0.683 118.731 119.800 -0.642 0.000 2.033 161 Q HA -0.086 4.255 4.340 0.001 0.000 0.196 161 Q C 1.132 176.620 176.000 -0.853 0.000 0.970 161 Q CA 1.388 56.652 55.803 -0.899 0.000 0.828 161 Q CB -0.232 27.601 28.738 -1.507 0.000 0.895 161 Q HN 0.451 nan 8.270 nan 0.000 0.440 162 Y N -0.245 119.807 120.300 -0.412 0.000 2.555 162 Y HA 0.162 4.713 4.550 0.001 0.000 0.259 162 Y C 2.101 177.764 175.900 -0.395 0.000 1.179 162 Y CA -0.043 57.777 58.100 -0.466 0.000 1.230 162 Y CB 0.119 38.038 38.460 -0.903 0.000 1.146 162 Y HN 0.101 nan 8.280 nan 0.000 0.526 163 S N 0.650 116.129 115.700 -0.369 0.000 2.348 163 S HA -0.256 4.214 4.470 0.001 0.000 0.221 163 S C 1.825 176.285 174.600 -0.232 0.000 1.033 163 S CA 1.553 59.508 58.200 -0.408 0.000 1.010 163 S CB -0.461 62.407 63.200 -0.554 0.000 0.891 163 S HN 0.624 nan 8.310 nan 0.000 0.442 164 E N 2.284 122.376 120.200 -0.180 0.000 2.347 164 E HA -0.152 4.198 4.350 0.001 0.000 0.196 164 E C 1.482 178.040 176.600 -0.071 0.000 1.008 164 E CA 1.086 57.418 56.400 -0.113 0.000 0.852 164 E CB -0.448 29.195 29.700 -0.095 0.000 0.783 164 E HN 0.809 nan 8.360 nan 0.000 0.505 165 E N 1.167 121.332 120.200 -0.058 0.000 2.107 165 E HA -0.015 4.336 4.350 0.001 0.000 0.191 165 E C 2.127 178.752 176.600 0.042 0.000 0.982 165 E CA 1.026 57.431 56.400 0.007 0.000 0.809 165 E CB -0.093 29.632 29.700 0.040 0.000 0.756 165 E HN 0.391 nan 8.360 nan 0.000 0.459 166 A N 1.786 124.607 122.820 0.003 0.000 1.854 166 A HA -0.123 4.197 4.320 0.001 0.000 0.214 166 A C 2.122 179.603 177.584 -0.172 0.000 1.192 166 A CA 1.060 53.082 52.037 -0.025 0.000 0.611 166 A CB -0.347 18.598 19.000 -0.093 0.000 0.832 166 A HN 0.020 nan 8.150 nan 0.000 0.442 167 R N -0.526 119.872 120.500 -0.171 0.000 2.096 167 R HA -0.142 4.199 4.340 0.001 0.000 0.240 167 R C 2.041 178.296 176.300 -0.076 0.000 1.139 167 R CA 1.812 57.824 56.100 -0.146 0.000 0.952 167 R CB -0.581 29.654 30.300 -0.108 0.000 0.854 167 R HN 0.503 nan 8.270 nan 0.000 0.436 168 L N 0.154 121.355 121.223 -0.038 0.000 2.072 168 L HA -0.113 4.227 4.340 0.001 0.000 0.205 168 L C 2.369 179.257 176.870 0.030 0.000 1.079 168 L CA 1.022 55.860 54.840 -0.003 0.000 0.752 168 L CB -0.221 41.838 42.059 0.001 0.000 0.906 168 L HN -0.003 nan 8.230 nan 0.000 0.436 169 K N 0.387 120.821 120.400 0.058 0.000 2.280 169 K HA -0.184 4.136 4.320 0.001 0.000 0.202 169 K C 2.133 178.849 176.600 0.193 0.000 1.047 169 K CA 1.166 57.532 56.287 0.132 0.000 0.942 169 K CB -0.105 32.513 32.500 0.196 0.000 0.739 169 K HN 0.079 nan 8.250 nan 0.000 0.457 170 R N 0.237 120.805 120.500 0.113 0.000 2.075 170 R HA -0.017 4.323 4.340 0.001 0.000 0.226 170 R C 1.555 177.921 176.300 0.111 0.000 1.114 170 R CA 1.485 57.672 56.100 0.144 0.000 0.972 170 R CB 0.016 30.229 30.300 -0.145 0.000 0.869 170 R HN 0.262 nan 8.270 nan 0.000 0.437 171 E N -0.085 120.147 120.200 0.053 0.000 2.208 171 E HA -0.160 4.191 4.350 0.001 0.000 0.193 171 E C 1.648 178.279 176.600 0.052 0.000 0.988 171 E CA 0.858 57.284 56.400 0.044 0.000 0.828 171 E CB 0.166 29.879 29.700 0.022 0.000 0.763 171 E HN 0.295 nan 8.360 nan 0.000 0.478 172 E N 0.454 120.691 120.200 0.061 0.000 2.106 172 E HA -0.137 4.214 4.350 0.001 0.000 0.192 172 E C 1.737 178.374 176.600 0.060 0.000 0.984 172 E CA 0.740 57.174 56.400 0.057 0.000 0.806 172 E CB 0.083 29.820 29.700 0.061 0.000 0.750 172 E HN 0.208 nan 8.360 nan 0.000 0.458 173 I N -0.139 120.481 120.570 0.083 0.000 2.617 173 I HA -0.025 4.145 4.170 0.001 0.000 0.256 173 I C 1.069 177.225 176.117 0.065 0.000 1.167 173 I CA 0.411 61.757 61.300 0.076 0.000 1.469 173 I CB -1.076 36.983 38.000 0.099 0.000 1.098 173 I HN -0.090 nan 8.210 nan 0.000 0.436 174 S N 1.564 117.305 115.700 0.068 0.000 2.443 174 S HA 0.449 4.920 4.470 0.001 0.000 0.284 174 S C 0.674 175.298 174.600 0.040 0.000 1.206 174 S CA 0.635 58.868 58.200 0.055 0.000 1.074 174 S CB -0.899 62.333 63.200 0.053 0.000 0.963 174 S HN 0.701 nan 8.310 nan 0.000 0.501 175 S N 0.000 115.721 115.700 0.035 0.000 2.498 175 S HA 0.000 4.470 4.470 0.001 0.000 0.327 175 S CA 0.000 58.216 58.200 0.027 0.000 1.107 175 S CB 0.000 nan 63.200 nan 0.000 0.593 175 S HN 0.000 nan 8.310 nan 0.000 0.517