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_F 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 0.000 174.875 174.900 -0.042 0.000 0.946 1 G CA 0.000 45.076 45.100 -0.040 0.000 0.502 2 L N 1.169 122.406 121.223 0.022 0.000 2.201 2 L HA 0.065 4.405 4.340 0.001 0.000 0.212 2 L C 1.677 178.440 176.870 -0.177 0.000 1.105 2 L CA 1.107 55.904 54.840 -0.072 0.000 0.775 2 L CB -0.131 41.870 42.059 -0.095 0.000 0.913 2 L HN 0.539 nan 8.230 nan 0.000 0.440 3 F N -0.296 119.580 119.950 -0.124 0.000 2.645 3 F HA 0.262 4.790 4.527 0.001 0.000 0.300 3 F C 1.628 177.302 175.800 -0.209 0.000 1.115 3 F CA 0.363 58.293 58.000 -0.116 0.000 1.355 3 F CB -0.158 38.793 39.000 -0.081 0.000 1.026 3 F HN 0.114 nan 8.300 nan 0.000 0.536 4 G N 0.060 108.727 108.800 -0.221 0.000 2.155 4 G HA2 -0.318 3.643 3.960 0.001 0.000 0.257 4 G HA3 -0.318 3.643 3.960 0.001 0.000 0.257 4 G C 1.116 175.304 174.900 -1.187 0.000 0.983 4 G CA 0.463 45.227 45.100 -0.560 0.000 0.676 4 G HN 0.586 nan 8.290 nan 0.000 0.528 5 A N -0.267 122.153 122.820 -0.667 0.000 1.922 5 A HA 0.619 4.940 4.320 0.001 0.000 0.216 5 A C 2.263 179.589 177.584 -0.429 0.000 1.370 5 A CA 1.359 53.045 52.037 -0.586 0.000 0.627 5 A CB -0.202 18.663 19.000 -0.225 0.000 1.060 5 A HN 0.522 nan 8.150 nan 0.000 0.487 6 I N -0.199 120.209 120.570 -0.269 0.000 2.188 6 I HA -0.120 4.051 4.170 0.001 0.000 0.237 6 I C 2.739 178.736 176.117 -0.200 0.000 1.073 6 I CA 1.169 62.343 61.300 -0.209 0.000 1.359 6 I CB -0.376 37.535 38.000 -0.148 0.000 1.083 6 I HN 0.325 nan 8.210 nan 0.000 0.412 7 A N 0.600 123.312 122.820 -0.179 0.000 2.209 7 A HA 0.181 4.502 4.320 0.001 0.000 0.212 7 A C 1.494 178.963 177.584 -0.192 0.000 1.158 7 A CA 1.148 53.092 52.037 -0.155 0.000 0.742 7 A CB -0.936 17.993 19.000 -0.118 0.000 0.790 7 A HN 0.487 nan 8.150 nan 0.000 0.472 8 G N -0.876 107.738 108.800 -0.309 0.000 3.271 8 G HA2 0.377 4.338 3.960 0.001 0.000 0.174 8 G HA3 0.377 4.338 3.960 0.001 0.000 0.174 8 G C 0.797 175.492 174.900 -0.341 0.000 1.385 8 G CA 0.131 44.996 45.100 -0.391 0.000 0.979 8 G HN 0.391 nan 8.290 nan 0.000 0.610 9 F N 0.286 120.159 119.950 -0.128 0.000 2.161 9 F HA 0.158 4.685 4.527 0.001 0.000 0.300 9 F C 1.296 177.025 175.800 -0.119 0.000 1.089 9 F CA 0.053 57.972 58.000 -0.135 0.000 1.282 9 F CB -0.978 37.901 39.000 -0.202 0.000 1.010 9 F HN -0.105 nan 8.300 nan 0.000 0.485 10 I N 2.061 122.656 120.570 0.042 0.000 2.260 10 I HA 0.081 4.251 4.170 0.001 0.000 0.297 10 I C -0.188 175.846 176.117 -0.138 0.000 1.143 10 I CA 0.123 61.406 61.300 -0.028 0.000 1.271 10 I CB -0.159 37.795 38.000 -0.076 0.000 1.461 10 I HN 0.105 nan 8.210 nan 0.000 0.530 11 E N 5.616 125.776 120.200 -0.068 0.000 2.166 11 E HA 0.430 4.781 4.350 0.001 0.000 0.279 11 E C 0.544 177.090 176.600 -0.089 0.000 1.095 11 E CA -0.213 56.145 56.400 -0.069 0.000 0.888 11 E CB 0.840 30.534 29.700 -0.011 0.000 1.041 11 E HN 0.793 nan 8.360 nan 0.000 0.414 12 G N 2.269 110.987 108.800 -0.138 0.000 2.764 12 G HA2 -0.083 3.877 3.960 0.001 0.000 0.686 12 G HA3 -0.083 3.877 3.960 0.001 0.000 0.686 12 G C -0.012 174.672 174.900 -0.360 0.000 1.258 12 G CA -0.690 44.319 45.100 -0.152 0.000 0.846 12 G HN 0.691 nan 8.290 nan 0.000 0.596 13 G N 0.045 108.655 108.800 -0.317 0.000 2.388 13 G HA2 0.618 4.579 3.960 0.001 0.000 0.330 13 G HA3 0.618 4.579 3.960 0.001 0.000 0.330 13 G C 0.184 174.949 174.900 -0.225 0.000 1.142 13 G CA -0.803 44.010 45.100 -0.479 0.000 0.908 13 G HN 0.894 nan 8.290 nan 0.000 0.473 14 W N 1.502 122.763 121.300 -0.065 0.000 2.489 14 W HA 0.224 4.884 4.660 0.000 0.000 0.327 14 W C 1.493 177.911 176.519 -0.168 0.000 1.436 14 W CA -0.684 56.589 57.345 -0.121 0.000 1.315 14 W CB 0.839 30.204 29.460 -0.159 0.000 1.373 14 W HN 0.691 nan 8.180 nan 0.000 0.557 15 Q N 3.070 122.914 119.800 0.073 0.000 2.230 15 Q HA -0.068 4.273 4.340 0.001 0.000 0.202 15 Q C 2.299 178.235 176.000 -0.107 0.000 0.963 15 Q CA 1.630 57.421 55.803 -0.020 0.000 0.866 15 Q CB -0.286 28.450 28.738 -0.003 0.000 0.931 15 Q HN 0.839 nan 8.270 nan 0.000 0.452 16 G N 0.832 109.524 108.800 -0.181 0.000 2.516 16 G HA2 -0.208 3.753 3.960 0.001 0.000 0.221 16 G HA3 -0.208 3.753 3.960 0.001 0.000 0.221 16 G C 0.596 175.023 174.900 -0.789 0.000 1.107 16 G CA 0.263 45.107 45.100 -0.427 0.000 0.747 16 G HN 0.363 nan 8.290 nan 0.000 0.567 17 M N 1.144 120.393 119.600 -0.584 0.000 2.080 17 M HA 0.394 4.874 4.480 0.001 0.000 0.350 17 M C 0.411 176.613 176.300 -0.163 0.000 1.173 17 M CA -0.409 54.648 55.300 -0.406 0.000 1.052 17 M CB 1.719 34.188 32.600 -0.217 0.000 1.577 17 M HN -0.103 nan 8.290 nan 0.000 0.455 18 V N 3.180 123.030 119.914 -0.106 0.000 3.523 18 V HA -0.015 4.106 4.120 0.001 0.000 0.255 18 V C 1.447 177.516 176.094 -0.043 0.000 1.226 18 V CA 0.421 62.689 62.300 -0.054 0.000 1.092 18 V CB -0.244 31.558 31.823 -0.035 0.000 0.817 18 V HN 0.776 nan 8.190 nan 0.000 0.458 19 D N 1.598 121.985 120.400 -0.021 0.000 2.154 19 D HA -0.100 4.540 4.640 0.001 0.000 0.190 19 D C 1.199 177.465 176.300 -0.056 0.000 1.003 19 D CA 2.241 56.236 54.000 -0.008 0.000 0.849 19 D CB 0.086 40.916 40.800 0.049 0.000 0.942 19 D HN 0.560 nan 8.370 nan 0.000 0.446 20 G N -2.494 106.266 108.800 -0.067 0.000 2.827 20 G HA2 0.215 4.176 3.960 0.001 0.000 0.202 20 G HA3 0.215 4.176 3.960 0.001 0.000 0.202 20 G C -0.636 174.200 174.900 -0.106 0.000 1.185 20 G CA -0.214 44.791 45.100 -0.157 0.000 0.920 20 G HN 0.053 nan 8.290 nan 0.000 0.550 21 W N -0.171 120.928 121.300 -0.335 0.000 2.792 21 W HA 0.458 5.118 4.660 0.000 0.000 0.262 21 W C -0.106 176.080 176.519 -0.555 0.000 1.212 21 W CA -0.205 56.802 57.345 -0.563 0.000 1.433 21 W CB -0.114 28.791 29.460 -0.925 0.000 1.004 21 W HN 0.273 nan 8.180 nan 0.000 0.608 22 Y N -0.471 119.909 120.300 0.133 0.000 2.536 22 Y HA 0.741 5.292 4.550 0.001 0.000 0.347 22 Y C 0.755 176.607 175.900 -0.080 0.000 1.000 22 Y CA -0.757 57.340 58.100 -0.005 0.000 1.051 22 Y CB 1.784 40.235 38.460 -0.016 0.000 1.259 22 Y HN -0.152 nan 8.280 nan 0.000 0.468 23 G N 0.142 108.935 108.800 -0.011 0.000 2.427 23 G HA2 0.458 4.419 3.960 0.001 0.000 0.306 23 G HA3 0.458 4.419 3.960 0.001 0.000 0.306 23 G C -2.407 172.342 174.900 -0.251 0.000 1.280 23 G CA -0.941 44.019 45.100 -0.233 0.000 0.837 23 G HN 0.446 nan 8.290 nan 0.000 0.482 24 Y N -0.926 119.592 120.300 0.363 0.000 2.587 24 Y HA 0.763 5.313 4.550 0.001 0.000 0.337 24 Y C -0.149 176.021 175.900 0.450 0.000 1.065 24 Y CA -0.853 57.477 58.100 0.384 0.000 1.126 24 Y CB 2.411 41.050 38.460 0.299 0.000 1.279 24 Y HN 0.724 nan 8.280 nan 0.000 0.489 25 H N 0.884 120.192 119.070 0.398 0.000 3.172 25 H HA 0.329 4.886 4.556 0.001 0.000 0.322 25 H C -1.329 174.017 175.328 0.030 0.000 1.003 25 H CA -1.239 54.868 56.048 0.098 0.000 1.466 25 H CB 0.143 29.842 29.762 -0.104 0.000 1.673 25 H HN 0.787 nan 8.280 nan 0.000 0.512 26 H N 1.564 120.503 119.070 -0.219 0.000 2.488 26 H HA 0.596 5.153 4.556 0.001 0.000 0.347 26 H C -0.348 174.715 175.328 -0.442 0.000 1.174 26 H CA -0.467 55.437 56.048 -0.240 0.000 1.307 26 H CB 1.383 31.099 29.762 -0.076 0.000 1.517 26 H HN 0.403 nan 8.280 nan 0.000 0.554 27 S N 1.379 116.994 115.700 -0.142 0.000 2.359 27 S HA 0.201 4.672 4.470 0.001 0.000 0.148 27 S C -0.563 174.027 174.600 -0.017 0.000 1.610 27 S CA -0.847 57.269 58.200 -0.141 0.000 1.274 27 S CB -1.268 61.802 63.200 -0.216 0.000 1.380 27 S HN 1.012 nan 8.310 nan 0.000 0.380 28 N N 1.216 119.950 118.700 0.057 0.000 2.431 28 N HA 0.327 5.067 4.740 0.001 0.000 0.289 28 N C 0.560 176.067 175.510 -0.005 0.000 1.277 28 N CA -0.893 52.168 53.050 0.019 0.000 0.972 28 N CB 0.538 39.016 38.487 -0.014 0.000 1.143 28 N HN 0.292 nan 8.380 nan 0.000 0.578 29 E N -1.091 119.096 120.200 -0.023 0.000 2.482 29 E HA -0.113 4.238 4.350 0.001 0.000 0.196 29 E C 1.355 177.943 176.600 -0.020 0.000 1.047 29 E CA 0.501 56.887 56.400 -0.023 0.000 0.869 29 E CB 0.103 29.785 29.700 -0.029 0.000 0.836 29 E HN 0.526 nan 8.360 nan 0.000 0.520 30 Q N -0.437 119.352 119.800 -0.018 0.000 2.061 30 Q HA 0.108 4.448 4.340 0.001 0.000 0.195 30 Q C 1.058 177.059 176.000 0.002 0.000 0.967 30 Q CA 1.223 57.019 55.803 -0.012 0.000 0.829 30 Q CB 0.475 29.201 28.738 -0.018 0.000 0.900 30 Q HN 0.248 nan 8.270 nan 0.000 0.450 31 G N -1.308 107.504 108.800 0.020 0.000 2.565 31 G HA2 0.442 4.402 3.960 0.001 0.000 0.142 31 G HA3 0.442 4.402 3.960 0.001 0.000 0.142 31 G C -1.399 173.514 174.900 0.022 0.000 1.181 31 G CA -0.063 45.044 45.100 0.012 0.000 1.066 31 G HN 0.311 nan 8.290 nan 0.000 0.530 32 S N -1.641 114.034 115.700 -0.040 0.000 2.570 32 S HA 0.931 5.402 4.470 0.001 0.000 0.270 32 S C -0.344 173.985 174.600 -0.452 0.000 1.149 32 S CA 0.311 58.353 58.200 -0.263 0.000 0.837 32 S CB 1.794 64.807 63.200 -0.312 0.000 1.124 32 S HN 2.518 nan 8.310 nan 0.000 0.465 33 G N 0.106 108.291 108.800 -1.026 0.000 2.356 33 G HA2 0.542 4.503 3.960 0.001 0.000 0.294 33 G HA3 0.542 4.503 3.960 0.001 0.000 0.294 33 G C -2.473 172.087 174.900 -0.566 0.000 1.423 33 G CA -0.707 43.936 45.100 -0.760 0.000 0.806 33 G HN 1.332 nan 8.290 nan 0.000 0.527 34 Y N -1.300 119.038 120.300 0.064 0.000 2.329 34 Y HA 0.833 5.384 4.550 0.000 0.000 0.328 34 Y C 0.021 176.038 175.900 0.194 0.000 0.992 34 Y CA -2.338 55.866 58.100 0.173 0.000 1.151 34 Y CB 1.277 39.815 38.460 0.129 0.000 1.150 34 Y HN 0.977 nan 8.280 nan 0.000 0.450 35 A N 2.457 125.540 122.820 0.438 0.000 2.304 35 A HA 0.892 5.212 4.320 0.001 0.000 0.314 35 A C 0.076 177.868 177.584 0.346 0.000 1.187 35 A CA -0.436 51.806 52.037 0.341 0.000 0.810 35 A CB 0.336 19.515 19.000 0.298 0.000 1.183 35 A HN 1.157 nan 8.150 nan 0.000 0.487 36 A N 2.124 125.077 122.820 0.222 0.000 2.406 36 A HA 0.458 4.778 4.320 0.001 0.000 0.243 36 A C 0.162 177.851 177.584 0.174 0.000 1.082 36 A CA -0.011 52.113 52.037 0.146 0.000 0.786 36 A CB 0.034 19.078 19.000 0.073 0.000 1.029 36 A HN 0.842 nan 8.150 nan 0.000 0.495 37 D N -0.417 120.045 120.400 0.103 0.000 2.304 37 D HA 0.363 5.003 4.640 0.001 0.000 0.247 37 D C 0.779 177.173 176.300 0.155 0.000 1.089 37 D CA 0.067 54.179 54.000 0.187 0.000 0.910 37 D CB 0.967 41.843 40.800 0.128 0.000 1.199 37 D HN 0.470 nan 8.370 nan 0.000 0.426 38 K N 1.503 121.995 120.400 0.154 0.000 2.286 38 K HA 0.076 4.397 4.320 0.001 0.000 0.203 38 K C 1.647 178.310 176.600 0.104 0.000 1.078 38 K CA 0.104 56.453 56.287 0.104 0.000 0.957 38 K CB 0.268 32.819 32.500 0.086 0.000 1.018 38 K HN 0.368 nan 8.250 nan 0.000 0.484 39 E N 1.158 121.428 120.200 0.116 0.000 2.077 39 E HA -0.181 4.169 4.350 0.001 0.000 0.193 39 E C 2.037 178.719 176.600 0.135 0.000 0.989 39 E CA 1.824 58.289 56.400 0.108 0.000 0.800 39 E CB 0.007 29.767 29.700 0.100 0.000 0.746 39 E HN 0.274 nan 8.360 nan 0.000 0.452 40 S N 0.310 116.110 115.700 0.167 0.000 2.344 40 S HA -0.194 4.276 4.470 0.001 0.000 0.217 40 S C 2.205 177.016 174.600 0.352 0.000 1.033 40 S CA 1.682 60.015 58.200 0.221 0.000 1.017 40 S CB -0.980 62.347 63.200 0.211 0.000 0.941 40 S HN 0.121 nan 8.310 nan 0.000 0.430 41 T N 1.918 116.673 114.554 0.336 0.000 2.699 41 T HA -0.129 4.221 4.350 0.001 0.000 0.268 41 T C 2.077 176.839 174.700 0.104 0.000 1.036 41 T CA 1.654 63.867 62.100 0.189 0.000 1.147 41 T CB -0.501 68.353 68.868 -0.023 0.000 0.862 41 T HN 0.274 nan 8.240 nan 0.000 0.446 42 Q N 1.038 120.885 119.800 0.078 0.000 2.050 42 Q HA -0.014 4.326 4.340 0.001 0.000 0.202 42 Q C 2.301 178.368 176.000 0.111 0.000 0.980 42 Q CA 1.516 57.347 55.803 0.048 0.000 0.840 42 Q CB -0.265 28.497 28.738 0.040 0.000 0.898 42 Q HN 0.510 nan 8.270 nan 0.000 0.424 43 K N -0.253 120.245 120.400 0.163 0.000 2.209 43 K HA -0.065 4.256 4.320 0.001 0.000 0.204 43 K C 1.953 178.730 176.600 0.295 0.000 1.048 43 K CA 0.958 57.360 56.287 0.191 0.000 0.940 43 K CB -0.041 32.563 32.500 0.173 0.000 0.729 43 K HN 0.142 nan 8.250 nan 0.000 0.451 44 A N 1.441 124.506 122.820 0.409 0.000 1.840 44 A HA -0.124 4.196 4.320 0.001 0.000 0.214 44 A C 2.090 180.002 177.584 0.547 0.000 1.198 44 A CA 1.141 53.560 52.037 0.637 0.000 0.608 44 A CB -0.595 18.921 19.000 0.859 0.000 0.839 44 A HN 0.138 nan 8.150 nan 0.000 0.443 45 I N 0.482 121.278 120.570 0.377 0.000 2.113 45 I HA -0.363 3.807 4.170 0.001 0.000 0.242 45 I C 2.047 178.256 176.117 0.154 0.000 1.064 45 I CA 1.866 63.266 61.300 0.166 0.000 1.320 45 I CB -0.706 37.201 38.000 -0.156 0.000 1.028 45 I HN 0.285 nan 8.210 nan 0.000 0.406 46 D N 1.025 121.495 120.400 0.117 0.000 2.126 46 D HA -0.192 4.448 4.640 0.001 0.000 0.190 46 D C 2.200 178.545 176.300 0.074 0.000 1.001 46 D CA 1.845 55.895 54.000 0.082 0.000 0.841 46 D CB -0.924 39.922 40.800 0.078 0.000 0.949 46 D HN 0.468 nan 8.370 nan 0.000 0.446 47 G N 0.565 109.425 108.800 0.100 0.000 2.459 47 G HA2 -0.236 3.724 3.960 0.001 0.000 0.217 47 G HA3 -0.236 3.724 3.960 0.001 0.000 0.217 47 G C 1.914 176.768 174.900 -0.077 0.000 1.183 47 G CA 1.147 46.234 45.100 -0.022 0.000 0.776 47 G HN 0.265 nan 8.290 nan 0.000 0.552 48 V N 0.958 120.884 119.914 0.021 0.000 2.261 48 V HA -0.202 3.918 4.120 0.001 0.000 0.246 48 V C 3.199 179.315 176.094 0.037 0.000 1.047 48 V CA 2.471 64.786 62.300 0.024 0.000 1.015 48 V CB -1.053 30.882 31.823 0.186 0.000 0.642 48 V HN 0.433 nan 8.190 nan 0.000 0.446 49 T N 0.247 114.847 114.554 0.077 0.000 2.624 49 T HA -0.291 4.059 4.350 0.001 0.000 0.268 49 T C 1.929 176.637 174.700 0.014 0.000 1.041 49 T CA 1.953 64.081 62.100 0.047 0.000 1.159 49 T CB -0.543 68.351 68.868 0.044 0.000 0.863 49 T HN 0.403 nan 8.240 nan 0.000 0.434 50 N N 0.879 119.579 118.700 0.001 0.000 2.061 50 N HA -0.127 4.613 4.740 0.001 0.000 0.193 50 N C 1.913 177.405 175.510 -0.030 0.000 1.030 50 N CA 1.423 54.464 53.050 -0.015 0.000 0.856 50 N CB -0.244 38.230 38.487 -0.022 0.000 1.023 50 N HN 0.464 nan 8.380 nan 0.000 0.424 51 K N 0.552 120.920 120.400 -0.053 0.000 2.026 51 K HA -0.084 4.237 4.320 0.001 0.000 0.208 51 K C 2.004 178.584 176.600 -0.033 0.000 1.048 51 K CA 1.109 57.359 56.287 -0.063 0.000 0.929 51 K CB -0.126 32.311 32.500 -0.106 0.000 0.713 51 K HN -0.065 nan 8.250 nan 0.000 0.439 52 V N 2.286 122.189 119.914 -0.018 0.000 2.287 52 V HA -0.298 3.822 4.120 0.001 0.000 0.248 52 V C 2.077 178.169 176.094 -0.004 0.000 1.053 52 V CA 2.055 64.352 62.300 -0.004 0.000 1.027 52 V CB -0.639 31.191 31.823 0.011 0.000 0.646 52 V HN 0.432 nan 8.190 nan 0.000 0.447 53 N N 0.676 119.374 118.700 -0.004 0.000 2.058 53 N HA -0.143 4.597 4.740 0.001 0.000 0.191 53 N C 2.173 177.680 175.510 -0.005 0.000 1.037 53 N CA 2.013 55.061 53.050 -0.004 0.000 0.848 53 N CB -0.719 37.767 38.487 -0.003 0.000 1.021 53 N HN 0.638 nan 8.380 nan 0.000 0.422 54 S N 1.111 116.806 115.700 -0.009 0.000 2.370 54 S HA -0.087 4.383 4.470 0.001 0.000 0.226 54 S C 2.152 176.752 174.600 -0.000 0.000 1.033 54 S CA 0.817 59.013 58.200 -0.007 0.000 1.011 54 S CB -0.815 62.377 63.200 -0.012 0.000 0.852 54 S HN 0.280 nan 8.310 nan 0.000 0.457 55 I N 1.067 121.636 120.570 -0.001 0.000 2.335 55 I HA -0.162 4.008 4.170 0.001 0.000 0.251 55 I C 2.257 178.382 176.117 0.012 0.000 1.129 55 I CA 1.356 62.662 61.300 0.010 0.000 1.402 55 I CB -0.320 37.684 38.000 0.006 0.000 1.069 55 I HN 0.321 nan 8.210 nan 0.000 0.424 56 I N 0.143 120.715 120.570 0.002 0.000 2.296 56 I HA -0.197 3.973 4.170 0.001 0.000 0.242 56 I C 1.837 177.950 176.117 -0.005 0.000 1.087 56 I CA 1.062 62.360 61.300 -0.004 0.000 1.393 56 I CB -0.295 37.701 38.000 -0.007 0.000 1.093 56 I HN 0.121 nan 8.210 nan 0.000 0.421 57 D N 0.832 121.229 120.400 -0.004 0.000 2.264 57 D HA -0.118 4.523 4.640 0.001 0.000 0.208 57 D C 1.885 178.182 176.300 -0.004 0.000 0.966 57 D CA 0.792 54.788 54.000 -0.007 0.000 0.864 57 D CB -0.197 40.599 40.800 -0.007 0.000 0.933 57 D HN 0.114 nan 8.370 nan 0.000 0.499 58 K N -0.006 120.397 120.400 0.006 0.000 2.432 58 K HA 0.124 4.444 4.320 0.001 0.000 0.196 58 K C 1.759 178.374 176.600 0.025 0.000 1.038 58 K CA 0.003 56.298 56.287 0.014 0.000 0.986 58 K CB -0.042 32.471 32.500 0.022 0.000 0.782 58 K HN 0.259 nan 8.250 nan 0.000 0.485 59 M N 0.689 120.302 119.600 0.022 0.000 2.447 59 M HA -0.060 4.420 4.480 0.001 0.000 0.264 59 M C 0.348 176.641 176.300 -0.012 0.000 1.095 59 M CA 0.555 55.867 55.300 0.020 0.000 1.125 59 M CB -0.017 32.578 32.600 -0.009 0.000 1.389 59 M HN -0.022 nan 8.290 nan 0.000 0.459 60 N N 0.737 119.423 118.700 -0.023 0.000 2.645 60 N HA -0.155 4.585 4.740 0.001 0.000 0.214 60 N C -0.150 175.321 175.510 -0.064 0.000 1.045 60 N CA 1.052 54.080 53.050 -0.036 0.000 0.967 60 N CB -0.843 37.625 38.487 -0.032 0.000 0.968 60 N HN 0.240 nan 8.380 nan 0.000 0.470 61 T N 1.689 116.200 114.554 -0.072 0.000 2.875 61 T HA 0.298 4.649 4.350 0.001 0.000 0.307 61 T C -0.091 174.589 174.700 -0.034 0.000 1.013 61 T CA -0.571 61.446 62.100 -0.138 0.000 0.970 61 T CB 0.446 69.200 68.868 -0.190 0.000 0.986 61 T HN 0.161 nan 8.240 nan 0.000 0.536 62 Q N 2.784 122.596 119.800 0.019 0.000 2.511 62 Q HA 0.833 5.173 4.340 0.001 0.000 0.289 62 Q C -0.996 175.250 176.000 0.410 0.000 1.021 62 Q CA -1.100 54.864 55.803 0.268 0.000 0.785 62 Q CB 1.242 30.032 28.738 0.086 0.000 1.472 62 Q HN 0.413 nan 8.270 nan 0.000 0.411 63 F N -2.774 117.144 119.950 -0.054 0.000 3.090 63 F HA 0.617 5.144 4.527 0.001 0.000 0.324 63 F C -0.353 175.423 175.800 -0.040 0.000 1.189 63 F CA -1.620 56.357 58.000 -0.039 0.000 0.907 63 F CB 0.189 39.173 39.000 -0.026 0.000 1.445 63 F HN 0.465 nan 8.300 nan 0.000 0.500 64 E N 1.055 121.266 120.200 0.019 0.000 2.415 64 E HA 0.483 4.834 4.350 0.001 0.000 0.263 64 E C -0.279 176.192 176.600 -0.215 0.000 0.995 64 E CA 0.619 56.970 56.400 -0.081 0.000 0.915 64 E CB 1.069 30.750 29.700 -0.031 0.000 0.951 64 E HN 0.901 nan 8.360 nan 0.000 0.449 65 A N 2.690 125.415 122.820 -0.159 0.000 2.765 65 A HA 0.755 5.075 4.320 0.001 0.000 0.305 65 A C -0.728 176.800 177.584 -0.094 0.000 1.229 65 A CA 0.053 51.994 52.037 -0.159 0.000 0.653 65 A CB 0.943 19.819 19.000 -0.208 0.000 1.375 65 A HN 0.538 nan 8.150 nan 0.000 0.540 66 V N -4.177 115.693 119.914 -0.073 0.000 3.156 66 V HA 0.919 5.040 4.120 0.001 0.000 0.306 66 V C 0.333 176.411 176.094 -0.027 0.000 1.468 66 V CA 0.126 62.398 62.300 -0.048 0.000 1.047 66 V CB 0.920 32.712 31.823 -0.050 0.000 1.078 66 V HN 1.968 nan 8.190 nan 0.000 0.468 67 G N 0.285 109.070 108.800 -0.025 0.000 2.829 67 G HA2 0.706 4.666 3.960 0.001 0.000 0.173 67 G HA3 0.706 4.666 3.960 0.001 0.000 0.173 67 G C -0.227 174.664 174.900 -0.015 0.000 1.476 67 G CA -0.106 44.986 45.100 -0.013 0.000 1.072 67 G HN 1.396 nan 8.290 nan 0.000 0.577 68 R N -1.158 119.329 120.500 -0.021 0.000 2.604 68 R HA 0.652 4.993 4.340 0.001 0.000 0.281 68 R C -1.115 175.148 176.300 -0.063 0.000 1.020 68 R CA -0.541 55.550 56.100 -0.015 0.000 0.899 68 R CB 1.934 32.262 30.300 0.047 0.000 1.205 68 R HN 0.471 nan 8.270 nan 0.000 0.450 69 E N 2.393 122.496 120.200 -0.161 0.000 2.794 69 E HA 0.278 4.628 4.350 0.001 0.000 0.203 69 E C -1.419 174.844 176.600 -0.563 0.000 0.953 69 E CA -0.174 55.997 56.400 -0.381 0.000 1.284 69 E CB 0.512 29.886 29.700 -0.543 0.000 1.077 69 E HN 0.479 nan 8.360 nan 0.000 0.508 70 F N 1.250 121.200 119.950 0.001 0.000 2.492 70 F HA 0.380 4.908 4.527 0.001 0.000 0.327 70 F C 0.730 176.530 175.800 0.001 0.000 1.079 70 F CA -1.283 56.717 58.000 0.001 0.000 0.967 70 F CB 0.958 39.959 39.000 0.002 0.000 1.169 70 F HN -0.067 nan 8.300 nan 0.000 0.472 71 N N 0.329 119.138 118.700 0.181 0.000 2.364 71 N HA 0.074 4.814 4.740 0.001 0.000 0.264 71 N C 0.257 175.826 175.510 0.097 0.000 1.263 71 N CA -0.565 52.545 53.050 0.100 0.000 0.959 71 N CB 0.222 38.749 38.487 0.066 0.000 1.204 71 N HN 0.590 nan 8.380 nan 0.000 0.550 72 N N -0.233 118.503 118.700 0.059 0.000 2.370 72 N HA -0.026 4.714 4.740 0.001 0.000 0.198 72 N C -0.094 175.436 175.510 0.033 0.000 1.156 72 N CA 0.158 53.235 53.050 0.045 0.000 0.839 72 N CB -0.308 38.198 38.487 0.032 0.000 0.989 72 N HN 0.642 nan 8.380 nan 0.000 0.468 73 L N -0.096 121.150 121.223 0.038 0.000 2.741 73 L HA 0.278 4.619 4.340 0.001 0.000 0.237 73 L C 0.068 176.952 176.870 0.024 0.000 1.178 73 L CA 0.153 55.009 54.840 0.026 0.000 0.973 73 L CB 0.150 42.224 42.059 0.024 0.000 1.255 73 L HN 0.058 nan 8.230 nan 0.000 0.498 74 E N -0.538 119.684 120.200 0.036 0.000 3.646 74 E HA 0.153 4.503 4.350 0.001 0.000 0.211 74 E C 0.930 177.495 176.600 -0.057 0.000 1.034 74 E CA -0.150 56.251 56.400 0.002 0.000 1.341 74 E CB 0.703 30.462 29.700 0.099 0.000 1.202 74 E HN 0.202 nan 8.360 nan 0.000 0.447 75 R N 0.213 120.690 120.500 -0.040 0.000 2.119 75 R HA 0.069 4.409 4.340 0.001 0.000 0.222 75 R C 1.916 178.164 176.300 -0.086 0.000 1.088 75 R CA 0.754 56.828 56.100 -0.044 0.000 0.984 75 R CB 0.143 30.433 30.300 -0.016 0.000 0.884 75 R HN 0.056 nan 8.270 nan 0.000 0.447 76 R N 0.174 120.618 120.500 -0.093 0.000 2.170 76 R HA -0.122 4.219 4.340 0.001 0.000 0.242 76 R C 1.876 178.075 176.300 -0.170 0.000 1.145 76 R CA 1.284 57.321 56.100 -0.106 0.000 0.984 76 R CB -0.196 30.052 30.300 -0.086 0.000 0.869 76 R HN 0.264 nan 8.270 nan 0.000 0.455 77 I N -0.407 119.994 120.570 -0.282 0.000 2.731 77 I HA -0.123 4.047 4.170 0.001 0.000 0.260 77 I C 2.391 178.198 176.117 -0.517 0.000 1.138 77 I CA 0.525 61.546 61.300 -0.464 0.000 1.461 77 I CB -0.053 37.505 38.000 -0.738 0.000 1.128 77 I HN 0.172 nan 8.210 nan 0.000 0.438 78 E N 1.253 121.200 120.200 -0.422 0.000 2.118 78 E HA -0.304 4.046 4.350 0.001 0.000 0.195 78 E C 1.832 178.383 176.600 -0.081 0.000 0.992 78 E CA 1.625 57.932 56.400 -0.156 0.000 0.804 78 E CB 0.015 29.706 29.700 -0.014 0.000 0.741 78 E HN 0.346 nan 8.360 nan 0.000 0.458 79 N N 0.212 118.855 118.700 -0.096 0.000 2.216 79 N HA -0.161 4.579 4.740 0.001 0.000 0.183 79 N C 1.839 177.310 175.510 -0.066 0.000 1.017 79 N CA 0.735 53.749 53.050 -0.061 0.000 0.861 79 N CB -0.253 38.198 38.487 -0.058 0.000 0.986 79 N HN 0.169 nan 8.380 nan 0.000 0.428 80 L N 1.579 122.741 121.223 -0.102 0.000 2.013 80 L HA -0.161 4.179 4.340 0.001 0.000 0.212 80 L C 2.010 178.849 176.870 -0.051 0.000 1.073 80 L CA 1.852 56.640 54.840 -0.087 0.000 0.753 80 L CB -1.466 40.522 42.059 -0.117 0.000 0.890 80 L HN 0.393 nan 8.230 nan 0.000 0.432 81 N N 0.031 118.705 118.700 -0.043 0.000 2.084 81 N HA -0.289 4.451 4.740 0.001 0.000 0.190 81 N C 2.018 177.553 175.510 0.043 0.000 1.030 81 N CA 1.880 54.952 53.050 0.037 0.000 0.849 81 N CB -0.168 38.390 38.487 0.118 0.000 1.012 81 N HN 0.526 nan 8.380 nan 0.000 0.423 82 K N 1.044 121.459 120.400 0.026 0.000 2.015 82 K HA -0.188 4.132 4.320 0.001 0.000 0.216 82 K C 2.058 178.666 176.600 0.012 0.000 1.052 82 K CA 1.643 57.946 56.287 0.027 0.000 0.937 82 K CB -0.089 32.418 32.500 0.012 0.000 0.719 82 K HN 0.129 nan 8.250 nan 0.000 0.446 83 K N 0.266 120.658 120.400 -0.014 0.000 2.034 83 K HA -0.229 4.091 4.320 0.001 0.000 0.214 83 K C 2.308 178.875 176.600 -0.055 0.000 1.051 83 K CA 2.134 58.399 56.287 -0.038 0.000 0.931 83 K CB -0.252 32.216 32.500 -0.054 0.000 0.715 83 K HN 0.353 nan 8.250 nan 0.000 0.446 84 M N 1.186 120.758 119.600 -0.047 0.000 2.065 84 M HA -0.232 4.249 4.480 0.001 0.000 0.259 84 M C 1.921 178.225 176.300 0.006 0.000 1.069 84 M CA 1.784 57.036 55.300 -0.080 0.000 1.110 84 M CB -0.203 32.401 32.600 0.006 0.000 1.328 84 M HN 0.167 nan 8.290 nan 0.000 0.405 85 E N 0.245 120.513 120.200 0.113 0.000 2.049 85 E HA -0.263 4.087 4.350 0.001 0.000 0.198 85 E C 1.589 178.275 176.600 0.144 0.000 1.007 85 E CA 1.924 58.431 56.400 0.179 0.000 0.809 85 E CB -0.235 29.542 29.700 0.128 0.000 0.749 85 E HN 0.542 nan 8.360 nan 0.000 0.450 86 D N -0.346 120.096 120.400 0.069 0.000 2.116 86 D HA -0.142 4.498 4.640 0.001 0.000 0.193 86 D C 1.920 178.239 176.300 0.032 0.000 0.998 86 D CA 1.460 55.490 54.000 0.049 0.000 0.836 86 D CB -0.737 40.072 40.800 0.015 0.000 0.951 86 D HN 0.300 nan 8.370 nan 0.000 0.449 87 G N -0.699 108.071 108.800 -0.050 0.000 2.422 87 G HA2 -0.242 3.718 3.960 0.001 0.000 0.218 87 G HA3 -0.242 3.718 3.960 0.001 0.000 0.218 87 G C 1.578 176.418 174.900 -0.099 0.000 1.146 87 G CA 0.208 45.225 45.100 -0.138 0.000 0.769 87 G HN 0.265 nan 8.290 nan 0.000 0.547 88 F N -0.066 119.934 119.950 0.084 0.000 2.186 88 F HA 0.057 4.585 4.527 0.001 0.000 0.299 88 F C 2.460 178.400 175.800 0.234 0.000 1.090 88 F CA 0.522 58.618 58.000 0.159 0.000 1.307 88 F CB -0.084 39.060 39.000 0.240 0.000 1.019 88 F HN 0.132 nan 8.300 nan 0.000 0.489 89 L N 0.234 121.669 121.223 0.353 0.000 2.083 89 L HA -0.236 4.105 4.340 0.001 0.000 0.209 89 L C 1.588 178.595 176.870 0.228 0.000 1.083 89 L CA 1.817 56.825 54.840 0.280 0.000 0.752 89 L CB -0.500 41.665 42.059 0.177 0.000 0.899 89 L HN -0.046 nan 8.230 nan 0.000 0.433 90 D N -1.049 119.439 120.400 0.148 0.000 2.149 90 D HA -0.132 4.508 4.640 0.001 0.000 0.201 90 D C 2.295 178.661 176.300 0.110 0.000 0.972 90 D CA 1.286 55.343 54.000 0.095 0.000 0.835 90 D CB -0.164 40.644 40.800 0.014 0.000 0.966 90 D HN 0.235 nan 8.370 nan 0.000 0.476 91 V N -0.236 119.732 119.914 0.090 0.000 2.244 91 V HA -0.201 3.919 4.120 0.001 0.000 0.244 91 V C 2.005 178.123 176.094 0.039 0.000 1.042 91 V CA 1.429 63.731 62.300 0.004 0.000 1.006 91 V CB -0.615 31.136 31.823 -0.120 0.000 0.641 91 V HN 0.285 nan 8.190 nan 0.000 0.446 92 W N 0.191 121.590 121.300 0.165 0.000 2.335 92 W HA -0.195 4.465 4.660 0.001 0.000 0.311 92 W C 2.736 179.317 176.519 0.103 0.000 1.213 92 W CA 1.766 59.182 57.345 0.119 0.000 1.274 92 W CB -0.959 28.559 29.460 0.096 0.000 1.148 92 W HN 0.118 nan 8.180 nan 0.000 0.498 93 T N -0.481 114.276 114.554 0.338 0.000 2.684 93 T HA -0.326 4.025 4.350 0.001 0.000 0.267 93 T C 1.352 176.174 174.700 0.203 0.000 1.036 93 T CA 1.857 64.095 62.100 0.229 0.000 1.148 93 T CB -0.749 68.231 68.868 0.186 0.000 0.863 93 T HN 0.151 nan 8.240 nan 0.000 0.436 94 Y N 2.508 122.855 120.300 0.078 0.000 2.133 94 Y HA -0.160 4.391 4.550 0.001 0.000 0.287 94 Y C 2.298 178.220 175.900 0.037 0.000 1.134 94 Y CA 1.393 59.517 58.100 0.040 0.000 1.133 94 Y CB -0.530 37.938 38.460 0.012 0.000 0.987 94 Y HN 0.144 nan 8.280 nan 0.000 0.502 95 N N 0.468 119.218 118.700 0.082 0.000 2.043 95 N HA -0.231 4.509 4.740 0.001 0.000 0.193 95 N C 2.034 177.546 175.510 0.004 0.000 1.037 95 N CA 1.842 54.891 53.050 -0.003 0.000 0.851 95 N CB -1.144 37.350 38.487 0.010 0.000 1.027 95 N HN 0.490 nan 8.380 nan 0.000 0.422 96 A N 1.711 124.594 122.820 0.104 0.000 1.892 96 A HA -0.202 4.119 4.320 0.001 0.000 0.218 96 A C 2.084 179.675 177.584 0.011 0.000 1.188 96 A CA 1.605 53.698 52.037 0.094 0.000 0.631 96 A CB -0.540 18.545 19.000 0.141 0.000 0.822 96 A HN 0.268 nan 8.150 nan 0.000 0.447 97 E N -0.210 119.977 120.200 -0.022 0.000 2.058 97 E HA -0.168 4.183 4.350 0.001 0.000 0.194 97 E C 2.096 178.628 176.600 -0.113 0.000 0.997 97 E CA 1.217 57.581 56.400 -0.060 0.000 0.801 97 E CB -0.395 29.266 29.700 -0.065 0.000 0.746 97 E HN 0.667 nan 8.360 nan 0.000 0.450 98 L N 0.480 121.576 121.223 -0.210 0.000 2.156 98 L HA -0.142 4.198 4.340 0.001 0.000 0.208 98 L C 2.597 179.399 176.870 -0.114 0.000 1.095 98 L CA 0.188 54.901 54.840 -0.212 0.000 0.770 98 L CB -0.265 41.583 42.059 -0.352 0.000 0.914 98 L HN 0.127 nan 8.230 nan 0.000 0.439 99 L N -0.328 120.848 121.223 -0.079 0.000 1.989 99 L HA -0.193 4.148 4.340 0.001 0.000 0.211 99 L C 2.429 179.280 176.870 -0.031 0.000 1.071 99 L CA 1.730 56.548 54.840 -0.037 0.000 0.749 99 L CB -0.450 41.608 42.059 -0.002 0.000 0.890 99 L HN -0.100 nan 8.230 nan 0.000 0.431 100 V N -0.212 119.687 119.914 -0.026 0.000 2.282 100 V HA -0.352 3.768 4.120 0.001 0.000 0.249 100 V C 2.600 178.677 176.094 -0.029 0.000 1.057 100 V CA 2.175 64.463 62.300 -0.021 0.000 1.032 100 V CB -0.631 31.184 31.823 -0.014 0.000 0.645 100 V HN 0.452 nan 8.190 nan 0.000 0.447 101 L N -1.383 119.815 121.223 -0.041 0.000 2.013 101 L HA -0.290 4.050 4.340 0.001 0.000 0.212 101 L C 2.550 179.401 176.870 -0.032 0.000 1.073 101 L CA 2.108 56.925 54.840 -0.039 0.000 0.753 101 L CB -0.493 41.535 42.059 -0.052 0.000 0.890 101 L HN 0.339 nan 8.230 nan 0.000 0.432 102 M N -1.085 118.492 119.600 -0.037 0.000 2.132 102 M HA -0.164 4.316 4.480 0.001 0.000 0.263 102 M C 2.229 178.515 176.300 -0.023 0.000 1.065 102 M CA 1.477 56.760 55.300 -0.028 0.000 1.122 102 M CB -0.184 32.397 32.600 -0.031 0.000 1.365 102 M HN 0.103 nan 8.290 nan 0.000 0.411 103 E N 0.185 120.368 120.200 -0.027 0.000 2.152 103 E HA -0.091 4.259 4.350 0.001 0.000 0.192 103 E C 1.660 178.242 176.600 -0.031 0.000 0.983 103 E CA 0.799 57.179 56.400 -0.033 0.000 0.818 103 E CB -0.531 29.148 29.700 -0.036 0.000 0.758 103 E HN 0.449 nan 8.360 nan 0.000 0.467 104 N N 1.343 120.030 118.700 -0.023 0.000 2.069 104 N HA -0.198 4.542 4.740 0.001 0.000 0.191 104 N C 1.760 177.265 175.510 -0.007 0.000 1.031 104 N CA 1.135 54.176 53.050 -0.016 0.000 0.852 104 N CB -0.322 38.157 38.487 -0.013 0.000 1.018 104 N HN 0.379 nan 8.380 nan 0.000 0.423 105 E N 0.932 121.129 120.200 -0.006 0.000 2.038 105 E HA -0.154 4.196 4.350 0.001 0.000 0.195 105 E C 1.924 178.536 176.600 0.021 0.000 1.000 105 E CA 0.946 57.350 56.400 0.007 0.000 0.803 105 E CB 0.048 29.751 29.700 0.004 0.000 0.750 105 E HN 0.243 nan 8.360 nan 0.000 0.448 106 R N -0.365 120.141 120.500 0.010 0.000 2.152 106 R HA -0.091 4.249 4.340 0.001 0.000 0.232 106 R C 2.327 178.637 176.300 0.017 0.000 1.117 106 R CA 1.604 57.716 56.100 0.020 0.000 0.981 106 R CB -0.177 30.117 30.300 -0.009 0.000 0.870 106 R HN 0.249 nan 8.270 nan 0.000 0.451 107 T N 1.281 115.825 114.554 -0.017 0.000 2.737 107 T HA -0.051 4.299 4.350 0.001 0.000 0.265 107 T C 1.785 176.492 174.700 0.011 0.000 1.038 107 T CA 0.896 62.969 62.100 -0.044 0.000 1.144 107 T CB -0.044 68.792 68.868 -0.054 0.000 0.866 107 T HN 0.158 nan 8.240 nan 0.000 0.434 108 L N 0.826 122.080 121.223 0.052 0.000 2.275 108 L HA -0.050 4.290 4.340 0.001 0.000 0.215 108 L C 2.291 179.211 176.870 0.084 0.000 1.119 108 L CA 0.944 55.839 54.840 0.091 0.000 0.790 108 L CB -0.463 41.626 42.059 0.050 0.000 0.919 108 L HN 0.219 nan 8.230 nan 0.000 0.443 109 D N -0.232 120.220 120.400 0.086 0.000 2.162 109 D HA -0.154 4.486 4.640 0.001 0.000 0.203 109 D C 1.921 178.209 176.300 -0.019 0.000 0.967 109 D CA 0.873 54.945 54.000 0.120 0.000 0.840 109 D CB 0.084 41.011 40.800 0.212 0.000 0.972 109 D HN 0.219 nan 8.370 nan 0.000 0.482 110 F N 1.944 121.787 119.950 -0.177 0.000 2.161 110 F HA -0.223 4.304 4.527 0.001 0.000 0.300 110 F C 2.317 177.949 175.800 -0.279 0.000 1.089 110 F CA 1.565 59.404 58.000 -0.270 0.000 1.282 110 F CB -0.167 38.666 39.000 -0.278 0.000 1.010 110 F HN 0.006 nan 8.300 nan 0.000 0.485 111 H N 0.024 118.991 119.070 -0.171 0.000 2.326 111 H HA -0.114 4.442 4.556 0.001 0.000 0.301 111 H C 1.886 177.035 175.328 -0.298 0.000 1.081 111 H CA 1.917 57.835 56.048 -0.217 0.000 1.334 111 H CB -0.838 28.879 29.762 -0.074 0.000 1.385 111 H HN 0.312 nan 8.280 nan 0.000 0.504 112 D N -0.077 120.263 120.400 -0.099 0.000 2.116 112 D HA -0.167 4.474 4.640 0.001 0.000 0.193 112 D C 2.346 178.442 176.300 -0.340 0.000 0.998 112 D CA 1.773 55.688 54.000 -0.142 0.000 0.836 112 D CB -0.071 40.742 40.800 0.022 0.000 0.951 112 D HN 0.126 nan 8.370 nan 0.000 0.449 113 S N -0.100 115.168 115.700 -0.719 0.000 2.353 113 S HA -0.209 4.261 4.470 0.001 0.000 0.222 113 S C 1.794 176.057 174.600 -0.563 0.000 1.035 113 S CA 1.444 59.046 58.200 -0.998 0.000 1.025 113 S CB -0.268 62.261 63.200 -1.118 0.000 0.902 113 S HN 0.175 nan 8.310 nan 0.000 0.440 114 N N 1.050 119.381 118.700 -0.616 0.000 2.120 114 N HA -0.054 4.687 4.740 0.001 0.000 0.188 114 N C 1.813 177.019 175.510 -0.506 0.000 1.024 114 N CA 1.320 54.005 53.050 -0.607 0.000 0.852 114 N CB -1.092 36.872 38.487 -0.871 0.000 1.003 114 N HN 0.278 nan 8.380 nan 0.000 0.424 115 V N 1.648 121.282 119.914 -0.466 0.000 2.252 115 V HA -0.250 3.871 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 1.625 63.783 62.300 -0.237 0.000 1.022 115 V CB -0.419 31.319 31.823 -0.141 0.000 0.641 115 V HN 0.347 nan 8.190 nan 0.000 0.445 116 K N -0.283 120.119 120.400 0.003 0.000 2.097 116 K HA -0.218 4.103 4.320 0.001 0.000 0.206 116 K C 1.962 178.650 176.600 0.148 0.000 1.049 116 K CA 1.943 58.328 56.287 0.164 0.000 0.933 116 K CB -0.284 32.332 32.500 0.193 0.000 0.717 116 K HN 0.588 nan 8.250 nan 0.000 0.442 117 N N 0.455 119.156 118.700 0.001 0.000 2.069 117 N HA -0.204 4.536 4.740 0.001 0.000 0.191 117 N C 1.714 177.254 175.510 0.050 0.000 1.031 117 N CA 1.033 54.084 53.050 0.001 0.000 0.852 117 N CB -0.058 38.371 38.487 -0.096 0.000 1.018 117 N HN 0.020 nan 8.380 nan 0.000 0.423 118 L N -0.040 121.199 121.223 0.027 0.000 2.056 118 L HA -0.135 4.206 4.340 0.001 0.000 0.207 118 L C 1.936 178.922 176.870 0.193 0.000 1.078 118 L CA 1.473 56.364 54.840 0.086 0.000 0.749 118 L CB -0.790 41.281 42.059 0.021 0.000 0.901 118 L HN 0.240 nan 8.230 nan 0.000 0.433 119 Y N 0.324 120.694 120.300 0.117 0.000 2.114 119 Y HA -0.309 4.242 4.550 0.001 0.000 0.282 119 Y C 2.219 178.233 175.900 0.190 0.000 1.165 119 Y CA 2.274 60.491 58.100 0.195 0.000 1.148 119 Y CB -0.211 38.329 38.460 0.132 0.000 0.972 119 Y HN 0.299 nan 8.280 nan 0.000 0.504 120 D N -0.285 120.261 120.400 0.243 0.000 2.224 120 D HA -0.099 4.541 4.640 0.001 0.000 0.205 120 D C 1.963 178.272 176.300 0.015 0.000 0.965 120 D CA 0.916 54.992 54.000 0.127 0.000 0.852 120 D CB -0.095 40.812 40.800 0.177 0.000 0.947 120 D HN 0.382 nan 8.370 nan 0.000 0.494 121 K N 0.348 120.766 120.400 0.030 0.000 2.025 121 K HA -0.076 4.244 4.320 0.001 0.000 0.207 121 K C 2.118 178.682 176.600 -0.060 0.000 1.049 121 K CA 0.579 56.870 56.287 0.007 0.000 0.933 121 K CB 0.042 32.572 32.500 0.050 0.000 0.714 121 K HN -0.087 nan 8.250 nan 0.000 0.438 122 V N 1.184 121.041 119.914 -0.095 0.000 2.261 122 V HA -0.281 3.840 4.120 0.001 0.000 0.246 122 V C 2.383 178.169 176.094 -0.514 0.000 1.047 122 V CA 1.969 64.113 62.300 -0.261 0.000 1.015 122 V CB -0.533 31.151 31.823 -0.232 0.000 0.642 122 V HN 0.356 nan 8.190 nan 0.000 0.446 123 R N -0.170 119.973 120.500 -0.595 0.000 2.096 123 R HA -0.203 4.138 4.340 0.001 0.000 0.240 123 R C 2.262 178.378 176.300 -0.307 0.000 1.139 123 R CA 2.006 57.744 56.100 -0.603 0.000 0.952 123 R CB -0.353 29.781 30.300 -0.277 0.000 0.854 123 R HN 0.463 nan 8.270 nan 0.000 0.436 124 L N 0.184 121.302 121.223 -0.174 0.000 2.109 124 L HA -0.111 4.229 4.340 0.001 0.000 0.207 124 L C 2.765 179.582 176.870 -0.089 0.000 1.086 124 L CA 1.146 55.926 54.840 -0.099 0.000 0.760 124 L CB -0.373 41.656 42.059 -0.051 0.000 0.910 124 L HN 0.364 nan 8.230 nan 0.000 0.437 125 Q N 0.763 120.508 119.800 -0.090 0.000 2.234 125 Q HA -0.151 4.189 4.340 0.001 0.000 0.206 125 Q C -0.176 175.862 176.000 0.064 0.000 0.980 125 Q CA 1.035 56.835 55.803 -0.005 0.000 0.869 125 Q CB 0.175 28.901 28.738 -0.021 0.000 0.912 125 Q HN 0.472 nan 8.270 nan 0.000 0.436 126 L N -1.790 119.383 121.223 -0.083 0.000 2.480 126 L HA 0.468 4.808 4.340 0.001 0.000 0.253 126 L C 0.032 176.944 176.870 0.070 0.000 1.324 126 L CA -0.743 54.104 54.840 0.010 0.000 0.916 126 L CB 1.033 42.840 42.059 -0.421 0.000 1.160 126 L HN -0.213 nan 8.230 nan 0.000 0.503 127 R N 1.633 122.202 120.500 0.116 0.000 2.325 127 R HA -0.149 4.191 4.340 0.001 0.000 0.208 127 R C 0.780 177.201 176.300 0.203 0.000 1.043 127 R CA 2.278 58.424 56.100 0.077 0.000 0.829 127 R CB -0.682 29.578 30.300 -0.068 0.000 0.763 127 R HN 0.875 nan 8.270 nan 0.000 0.446 128 D N -0.967 119.627 120.400 0.323 0.000 2.427 128 D HA 0.071 4.712 4.640 0.001 0.000 0.224 128 D C -0.043 176.381 176.300 0.208 0.000 1.157 128 D CA -0.167 53.980 54.000 0.246 0.000 0.828 128 D CB -0.032 40.847 40.800 0.131 0.000 0.974 128 D HN 0.104 nan 8.370 nan 0.000 0.498 129 N N 0.631 119.539 118.700 0.347 0.000 2.398 129 N HA 0.292 5.032 4.740 0.001 0.000 0.188 129 N C -0.314 175.583 175.510 0.646 0.000 1.122 129 N CA 0.153 53.433 53.050 0.384 0.000 0.866 129 N CB 0.738 39.454 38.487 0.382 0.000 0.970 129 N HN 0.402 nan 8.380 nan 0.000 0.462 130 A N -0.369 122.804 122.820 0.590 0.000 2.606 130 A HA 0.578 4.899 4.320 0.001 0.000 0.293 130 A C -0.989 176.736 177.584 0.234 0.000 1.082 130 A CA -0.793 51.450 52.037 0.342 0.000 0.685 130 A CB 1.647 20.688 19.000 0.068 0.000 1.284 130 A HN 0.032 nan 8.150 nan 0.000 0.408 131 K N 0.855 121.241 120.400 -0.023 0.000 2.159 131 K HA 0.421 4.741 4.320 0.001 0.000 0.266 131 K C -0.715 175.927 176.600 0.070 0.000 0.975 131 K CA -0.196 56.067 56.287 -0.040 0.000 0.865 131 K CB 0.872 33.226 32.500 -0.243 0.000 1.087 131 K HN 0.673 nan 8.250 nan 0.000 0.446 132 E N 5.311 125.567 120.200 0.093 0.000 1.963 132 E HA 0.050 4.401 4.350 0.001 0.000 0.274 132 E C 0.516 177.086 176.600 -0.051 0.000 1.061 132 E CA -0.097 56.331 56.400 0.048 0.000 0.847 132 E CB 0.632 30.399 29.700 0.112 0.000 1.083 132 E HN 0.608 nan 8.360 nan 0.000 0.402 133 L N 1.475 122.625 121.223 -0.122 0.000 2.046 133 L HA -0.122 4.219 4.340 0.001 0.000 0.208 133 L C 1.690 178.515 176.870 -0.075 0.000 1.077 133 L CA 1.458 56.242 54.840 -0.093 0.000 0.747 133 L CB -0.183 41.815 42.059 -0.100 0.000 0.896 133 L HN 0.864 nan 8.230 nan 0.000 0.432 134 G N -0.855 107.876 108.800 -0.115 0.000 2.195 134 G HA2 -0.278 3.682 3.960 0.001 0.000 0.224 134 G HA3 -0.278 3.682 3.960 0.001 0.000 0.224 134 G C 0.503 175.380 174.900 -0.039 0.000 0.990 134 G CA 0.371 45.420 45.100 -0.085 0.000 0.639 134 G HN 0.447 nan 8.290 nan 0.000 0.514 135 N N 0.748 119.432 118.700 -0.028 0.000 2.383 135 N HA 0.427 5.167 4.740 0.001 0.000 0.192 135 N C 1.614 177.174 175.510 0.083 0.000 1.141 135 N CA 1.182 54.264 53.050 0.053 0.000 0.851 135 N CB 0.323 38.853 38.487 0.072 0.000 0.976 135 N HN 1.387 nan 8.380 nan 0.000 0.465 136 G N -0.437 108.337 108.800 -0.043 0.000 2.136 136 G HA2 -0.269 3.691 3.960 0.001 0.000 0.242 136 G HA3 -0.269 3.691 3.960 0.001 0.000 0.242 136 G C -0.141 174.751 174.900 -0.013 0.000 0.989 136 G CA -0.168 44.918 45.100 -0.024 0.000 0.682 136 G HN 0.398 nan 8.290 nan 0.000 0.522 137 C N -0.409 118.776 119.300 -0.191 0.000 2.493 137 C HA 0.843 5.303 4.460 0.001 0.000 0.326 137 C C -0.062 174.614 174.990 -0.523 0.000 1.200 137 C CA -0.863 58.020 59.018 -0.225 0.000 1.739 137 C CB 0.929 28.639 27.740 -0.050 0.000 2.300 137 C HN 0.323 nan 8.230 nan 0.000 0.500 138 F N 1.407 121.281 119.950 -0.127 0.000 2.482 138 F HA 0.467 4.994 4.527 0.001 0.000 0.331 138 F C 0.273 175.858 175.800 -0.360 0.000 1.115 138 F CA -0.443 57.404 58.000 -0.256 0.000 0.955 138 F CB 1.070 39.853 39.000 -0.362 0.000 1.136 138 F HN 0.518 nan 8.300 nan 0.000 0.452 139 E N 3.358 123.471 120.200 -0.144 0.000 2.151 139 E HA 0.361 4.712 4.350 0.001 0.000 0.275 139 E C -1.265 175.194 176.600 -0.234 0.000 0.936 139 E CA -0.649 55.618 56.400 -0.221 0.000 0.777 139 E CB 0.996 30.601 29.700 -0.159 0.000 1.108 139 E HN 0.471 nan 8.360 nan 0.000 0.401 140 F N 3.193 123.083 119.950 -0.100 0.000 2.495 140 F HA 0.062 4.590 4.527 0.001 0.000 0.365 140 F C 0.916 176.675 175.800 -0.068 0.000 1.090 140 F CA -0.259 57.677 58.000 -0.106 0.000 1.235 140 F CB 0.500 39.312 39.000 -0.315 0.000 1.119 140 F HN 0.699 nan 8.300 nan 0.000 0.562 141 Y N 1.049 121.523 120.300 0.289 0.000 2.421 141 Y HA -0.157 4.394 4.550 0.001 0.000 0.292 141 Y C 1.538 177.573 175.900 0.226 0.000 1.136 141 Y CA 0.709 58.942 58.100 0.221 0.000 1.255 141 Y CB -0.199 38.391 38.460 0.217 0.000 0.991 141 Y HN 0.493 nan 8.280 nan 0.000 0.552 142 H N -1.390 117.825 119.070 0.242 0.000 2.713 142 H HA 0.489 5.046 4.556 0.001 0.000 0.340 142 H C -0.631 174.707 175.328 0.017 0.000 1.271 142 H CA -1.244 54.857 56.048 0.089 0.000 1.306 142 H CB 0.686 30.461 29.762 0.021 0.000 1.839 142 H HN -0.096 nan 8.280 nan 0.000 0.627 143 K N -0.191 120.159 120.400 -0.084 0.000 2.126 143 K HA 0.467 4.787 4.320 0.001 0.000 0.257 143 K C -0.614 175.750 176.600 -0.393 0.000 1.007 143 K CA -0.410 55.771 56.287 -0.177 0.000 0.928 143 K CB 1.022 33.485 32.500 -0.062 0.000 1.013 143 K HN 0.584 nan 8.250 nan 0.000 0.473 144 c N 1.627 120.026 118.600 -0.335 0.000 3.170 144 c HA 0.438 5.008 4.570 0.001 0.000 0.319 144 c C -1.591 172.371 174.090 -0.213 0.000 1.260 144 c CA -0.501 55.584 56.329 -0.406 0.000 1.374 144 c CB 1.083 43.139 42.510 -0.757 0.000 1.739 144 c HN 1.050 nan 8.230 nan 0.000 0.479 145 D N 2.813 123.095 120.400 -0.198 0.000 2.758 145 D HA 0.316 4.956 4.640 0.001 0.000 0.262 145 D C 0.145 176.348 176.300 -0.163 0.000 1.113 145 D CA -0.362 53.553 54.000 -0.142 0.000 1.114 145 D CB 0.438 41.173 40.800 -0.108 0.000 1.363 145 D HN 0.488 nan 8.370 nan 0.000 0.617 146 N N 0.324 118.933 118.700 -0.152 0.000 2.080 146 N HA -0.116 4.624 4.740 0.001 0.000 0.189 146 N C 1.485 176.914 175.510 -0.136 0.000 1.036 146 N CA 1.169 54.107 53.050 -0.186 0.000 0.846 146 N CB -0.303 38.098 38.487 -0.143 0.000 1.015 146 N HN 0.523 nan 8.380 nan 0.000 0.423 147 E N 0.253 120.398 120.200 -0.091 0.000 2.209 147 E HA -0.152 4.198 4.350 0.001 0.000 0.196 147 E C 2.009 178.570 176.600 -0.064 0.000 0.993 147 E CA 0.635 56.998 56.400 -0.062 0.000 0.819 147 E CB -0.158 29.516 29.700 -0.043 0.000 0.745 147 E HN 0.376 nan 8.360 nan 0.000 0.477 148 c N 0.330 118.873 118.600 -0.096 0.000 2.425 148 c HA -0.088 4.483 4.570 0.001 0.000 0.277 148 c C 2.330 176.372 174.090 -0.080 0.000 1.280 148 c CA 0.718 56.979 56.329 -0.113 0.000 1.744 148 c CB -0.541 41.843 42.510 -0.209 0.000 1.989 148 c HN 0.383 nan 8.230 nan 0.000 0.491 149 M N 0.310 119.852 119.600 -0.097 0.000 2.556 149 M HA 0.048 4.528 4.480 0.001 0.000 0.245 149 M C 1.922 178.181 176.300 -0.068 0.000 1.128 149 M CA 0.650 55.907 55.300 -0.072 0.000 1.069 149 M CB -0.233 32.305 32.600 -0.105 0.000 1.469 149 M HN 0.469 nan 8.290 nan 0.000 0.494 150 E N 0.318 120.489 120.200 -0.049 0.000 2.051 150 E HA -0.180 4.171 4.350 0.001 0.000 0.192 150 E C 2.107 178.706 176.600 -0.001 0.000 0.991 150 E CA 1.808 58.194 56.400 -0.024 0.000 0.799 150 E CB -0.120 29.573 29.700 -0.012 0.000 0.748 150 E HN 0.514 nan 8.360 nan 0.000 0.449 151 S N 0.632 116.346 115.700 0.024 0.000 2.399 151 S HA -0.117 4.353 4.470 0.001 0.000 0.231 151 S C 2.192 176.842 174.600 0.085 0.000 1.022 151 S CA 1.016 59.254 58.200 0.062 0.000 0.983 151 S CB -0.410 62.843 63.200 0.089 0.000 0.803 151 S HN 0.056 nan 8.310 nan 0.000 0.480 152 V N 2.440 122.392 119.914 0.063 0.000 2.295 152 V HA -0.181 3.939 4.120 0.001 0.000 0.246 152 V C 2.937 178.978 176.094 -0.088 0.000 1.049 152 V CA 2.269 64.576 62.300 0.011 0.000 1.024 152 V CB -0.874 30.936 31.823 -0.022 0.000 0.648 152 V HN 0.493 nan 8.190 nan 0.000 0.447 153 R N 0.298 120.704 120.500 -0.157 0.000 2.062 153 R HA -0.109 4.231 4.340 0.001 0.000 0.231 153 R C 2.290 178.601 176.300 0.018 0.000 1.136 153 R CA 1.569 57.585 56.100 -0.139 0.000 0.948 153 R CB -0.623 29.608 30.300 -0.114 0.000 0.845 153 R HN 0.461 nan 8.270 nan 0.000 0.430 154 N N -0.038 118.678 118.700 0.027 0.000 2.096 154 N HA -0.159 4.581 4.740 0.001 0.000 0.195 154 N C 1.252 176.797 175.510 0.060 0.000 1.017 154 N CA 1.985 55.065 53.050 0.050 0.000 0.870 154 N CB -0.362 38.151 38.487 0.044 0.000 1.024 154 N HN 0.552 nan 8.380 nan 0.000 0.434 155 G N -2.115 106.723 108.800 0.064 0.000 2.131 155 G HA2 -0.208 3.752 3.960 0.001 0.000 0.201 155 G HA3 -0.208 3.752 3.960 0.001 0.000 0.201 155 G C 0.136 175.085 174.900 0.083 0.000 1.000 155 G CA 0.553 45.696 45.100 0.073 0.000 0.680 155 G HN 0.378 nan 8.290 nan 0.000 0.514 156 T N -0.237 114.371 114.554 0.091 0.000 3.293 156 T HA 0.350 4.701 4.350 0.001 0.000 0.276 156 T C 0.153 174.918 174.700 0.109 0.000 1.003 156 T CA -0.365 61.782 62.100 0.078 0.000 0.916 156 T CB 0.299 69.194 68.868 0.045 0.000 1.134 156 T HN 0.502 nan 8.240 nan 0.000 0.530 157 Y N 2.497 122.829 120.300 0.054 0.000 2.465 157 Y HA 0.345 4.895 4.550 0.001 0.000 0.331 157 Y C -0.186 175.780 175.900 0.111 0.000 1.102 157 Y CA -0.842 57.318 58.100 0.099 0.000 1.358 157 Y CB 0.392 38.917 38.460 0.109 0.000 1.213 157 Y HN 0.045 nan 8.280 nan 0.000 0.525 158 D N 5.425 125.476 120.400 -0.581 0.000 2.373 158 D HA 0.056 4.696 4.640 0.001 0.000 0.227 158 D C 0.244 176.161 176.300 -0.638 0.000 1.091 158 D CA -0.119 53.609 54.000 -0.453 0.000 0.840 158 D CB 0.362 40.942 40.800 -0.368 0.000 1.060 158 D HN 0.661 nan 8.370 nan 0.000 0.502 159 Y N 6.271 126.380 120.300 -0.318 0.000 2.133 159 Y HA 0.005 4.555 4.550 0.001 0.000 0.287 159 Y C -0.936 174.846 175.900 -0.197 0.000 1.134 159 Y CA 1.283 59.331 58.100 -0.088 0.000 1.133 159 Y CB -0.535 37.966 38.460 0.069 0.000 0.987 159 Y HN 0.411 nan 8.280 nan 0.000 0.502 160 P HA -0.118 nan 4.420 nan 0.000 0.239 160 P C 0.701 177.758 177.300 -0.405 0.000 1.184 160 P CA 1.360 64.309 63.100 -0.251 0.000 0.760 160 P CB -0.032 31.607 31.700 -0.101 0.000 0.884 161 Q N -0.671 118.744 119.800 -0.642 0.000 2.033 161 Q HA -0.087 4.254 4.340 0.001 0.000 0.196 161 Q C 1.122 176.613 176.000 -0.848 0.000 0.970 161 Q CA 1.389 56.655 55.803 -0.895 0.000 0.828 161 Q CB -0.240 27.594 28.738 -1.508 0.000 0.895 161 Q HN 0.449 nan 8.270 nan 0.000 0.440 162 Y N -0.222 119.831 120.300 -0.412 0.000 2.607 162 Y HA 0.163 4.713 4.550 0.001 0.000 0.266 162 Y C 2.081 177.743 175.900 -0.396 0.000 1.178 162 Y CA -0.050 57.770 58.100 -0.468 0.000 1.226 162 Y CB 0.115 38.029 38.460 -0.909 0.000 1.144 162 Y HN 0.104 nan 8.280 nan 0.000 0.528 163 S N 0.576 116.055 115.700 -0.369 0.000 2.348 163 S HA -0.245 4.226 4.470 0.001 0.000 0.221 163 S C 1.813 176.273 174.600 -0.234 0.000 1.033 163 S CA 1.501 59.456 58.200 -0.408 0.000 1.010 163 S CB -0.434 62.434 63.200 -0.553 0.000 0.891 163 S HN 0.618 nan 8.310 nan 0.000 0.442 164 E N 2.266 122.358 120.200 -0.181 0.000 2.347 164 E HA -0.142 4.208 4.350 0.001 0.000 0.196 164 E C 1.454 178.011 176.600 -0.072 0.000 1.008 164 E CA 1.030 57.362 56.400 -0.114 0.000 0.852 164 E CB -0.440 29.203 29.700 -0.095 0.000 0.783 164 E HN 0.807 nan 8.360 nan 0.000 0.505 165 E N 1.178 121.343 120.200 -0.059 0.000 2.107 165 E HA -0.012 4.338 4.350 0.001 0.000 0.191 165 E C 2.121 178.746 176.600 0.041 0.000 0.982 165 E CA 1.025 57.429 56.400 0.006 0.000 0.809 165 E CB -0.089 29.634 29.700 0.039 0.000 0.756 165 E HN 0.388 nan 8.360 nan 0.000 0.459 166 A N 1.768 124.590 122.820 0.004 0.000 1.872 166 A HA -0.120 4.200 4.320 0.001 0.000 0.214 166 A C 2.121 179.602 177.584 -0.173 0.000 1.187 166 A CA 1.044 53.067 52.037 -0.023 0.000 0.614 166 A CB -0.336 18.612 19.000 -0.086 0.000 0.826 166 A HN 0.018 nan 8.150 nan 0.000 0.442 167 R N -0.515 119.883 120.500 -0.170 0.000 2.096 167 R HA -0.140 4.201 4.340 0.001 0.000 0.240 167 R C 2.044 178.298 176.300 -0.076 0.000 1.139 167 R CA 1.817 57.830 56.100 -0.145 0.000 0.952 167 R CB -0.580 29.656 30.300 -0.108 0.000 0.854 167 R HN 0.505 nan 8.270 nan 0.000 0.436 168 L N 0.157 121.357 121.223 -0.039 0.000 2.072 168 L HA -0.116 4.225 4.340 0.001 0.000 0.205 168 L C 2.373 179.261 176.870 0.029 0.000 1.079 168 L CA 1.037 55.875 54.840 -0.004 0.000 0.752 168 L CB -0.241 41.818 42.059 0.000 0.000 0.906 168 L HN -0.002 nan 8.230 nan 0.000 0.436 169 K N 0.406 120.841 120.400 0.058 0.000 2.360 169 K HA -0.189 4.131 4.320 0.001 0.000 0.201 169 K C 2.134 178.848 176.600 0.191 0.000 1.046 169 K CA 1.179 57.545 56.287 0.132 0.000 0.945 169 K CB -0.110 32.509 32.500 0.198 0.000 0.750 169 K HN 0.087 nan 8.250 nan 0.000 0.464 170 R N 0.194 120.759 120.500 0.108 0.000 2.075 170 R HA -0.010 4.330 4.340 0.001 0.000 0.226 170 R C 1.544 177.908 176.300 0.107 0.000 1.114 170 R CA 1.423 57.605 56.100 0.137 0.000 0.972 170 R CB 0.023 30.233 30.300 -0.150 0.000 0.869 170 R HN 0.260 nan 8.270 nan 0.000 0.437 171 E N -0.057 120.173 120.200 0.051 0.000 2.208 171 E HA -0.159 4.192 4.350 0.001 0.000 0.193 171 E C 1.638 178.268 176.600 0.051 0.000 0.988 171 E CA 0.861 57.287 56.400 0.043 0.000 0.828 171 E CB 0.171 29.883 29.700 0.021 0.000 0.763 171 E HN 0.293 nan 8.360 nan 0.000 0.478 172 E N 0.461 120.698 120.200 0.061 0.000 2.106 172 E HA -0.139 4.212 4.350 0.001 0.000 0.192 172 E C 1.749 178.385 176.600 0.060 0.000 0.984 172 E CA 0.739 57.173 56.400 0.056 0.000 0.806 172 E CB 0.079 29.815 29.700 0.060 0.000 0.750 172 E HN 0.205 nan 8.360 nan 0.000 0.458 173 I N -0.118 120.502 120.570 0.083 0.000 2.617 173 I HA -0.032 4.138 4.170 0.001 0.000 0.256 173 I C 1.084 177.240 176.117 0.065 0.000 1.167 173 I CA 0.431 61.776 61.300 0.076 0.000 1.469 173 I CB -1.103 36.957 38.000 0.100 0.000 1.098 173 I HN -0.088 nan 8.210 nan 0.000 0.436 174 S N 1.552 117.292 115.700 0.068 0.000 2.443 174 S HA 0.445 4.915 4.470 0.001 0.000 0.284 174 S C 0.673 175.296 174.600 0.040 0.000 1.206 174 S CA 0.634 58.867 58.200 0.055 0.000 1.074 174 S CB -0.925 62.306 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