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 3hdh_1_C DATA FIRST_RESID 12 DATA SEQUENCE KILVKHVTVI GGGLMGAGIA QVAAATGHTV VLVDQTEDIL AKSKKGIEES DATA SEQUENCE LRKVAKKKFA ENPKAGDEFV EKTLSSISTS TDAASVVHST DLVVEAIVEN DATA SEQUENCE LKVKSELFKR LDKFAAEHTI FASNTSSLQI TSLANATTRQ DRFAGLHFFN DATA SEQUENCE PVPLMKLVEV VKTPMTSQKT LESLVDFSKT LGKHPVSCKD TPGFIVNRLL DATA SEQUENCE VPYLIEAVRL YEXXXXXKED IDTAMKLGAX XXXGPFELLD YVGLDTTKFI DATA SEQUENCE IDGWHEXXXX XXXXXXSPAM NKLVAENKFG KKTG 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 12 K HA 0.000 nan 4.320 nan 0.000 0.191 12 K C 0.000 176.626 176.600 0.043 0.000 0.988 12 K CA 0.000 56.307 56.287 0.034 0.000 0.838 12 K CB 0.000 32.522 32.500 0.036 0.000 1.064 13 I N 0.856 121.460 120.570 0.057 0.000 2.603 13 I HA 0.366 4.536 4.170 0.001 0.000 0.300 13 I C -1.017 175.147 176.117 0.079 0.000 1.017 13 I CA -1.479 59.866 61.300 0.076 0.000 1.098 13 I CB 1.809 39.879 38.000 0.117 0.000 1.279 13 I HN 0.486 nan 8.210 nan 0.000 0.437 14 L N 6.252 127.528 121.223 0.088 0.000 2.264 14 L HA 0.392 4.732 4.340 0.001 0.000 0.289 14 L C -0.439 176.500 176.870 0.115 0.000 1.044 14 L CA -0.279 54.623 54.840 0.104 0.000 0.807 14 L CB 1.368 43.483 42.059 0.093 0.000 1.192 14 L HN 0.285 nan 8.230 nan 0.000 0.425 15 V N 7.333 127.324 119.914 0.127 0.000 2.397 15 V HA 0.234 4.354 4.120 0.001 0.000 0.262 15 V C 0.827 177.059 176.094 0.230 0.000 1.047 15 V CA -0.160 62.185 62.300 0.075 0.000 1.003 15 V CB 0.176 31.901 31.823 -0.164 0.000 1.037 15 V HN 0.803 nan 8.190 nan 0.000 0.480 16 K N 2.075 122.586 120.400 0.185 0.000 2.309 16 K HA 0.168 4.488 4.320 0.001 0.000 0.210 16 K C 0.650 177.384 176.600 0.223 0.000 1.114 16 K CA 0.282 56.698 56.287 0.215 0.000 0.912 16 K CB -0.011 32.571 32.500 0.137 0.000 1.198 16 K HN 0.681 nan 8.250 nan 0.000 0.471 17 H N 0.745 119.861 119.070 0.077 0.000 2.582 17 H HA 0.349 4.905 4.556 -0.000 0.000 0.345 17 H C -1.104 174.224 175.328 0.000 0.000 1.104 17 H CA -0.184 55.889 56.048 0.042 0.000 1.390 17 H CB 0.667 30.432 29.762 0.005 0.000 1.461 17 H HN -0.274 nan 8.280 nan 0.000 0.551 18 V N 4.775 124.336 119.914 -0.588 0.000 2.612 18 V HA 0.226 4.347 4.120 0.001 0.000 0.301 18 V C -0.408 175.446 176.094 -0.400 0.000 1.059 18 V CA -0.928 61.147 62.300 -0.375 0.000 0.886 18 V CB 1.835 33.535 31.823 -0.205 0.000 1.007 18 V HN 0.916 nan 8.190 nan 0.000 0.426 19 T N 4.227 118.636 114.554 -0.242 0.000 2.744 19 T HA 0.571 4.921 4.350 0.001 0.000 0.291 19 T C -0.208 174.411 174.700 -0.135 0.000 0.957 19 T CA -0.376 61.629 62.100 -0.159 0.000 1.002 19 T CB 1.449 70.269 68.868 -0.081 0.000 0.919 19 T HN 0.379 nan 8.240 nan 0.000 0.468 20 V N 5.361 125.198 119.914 -0.128 0.000 2.378 20 V HA 0.407 4.527 4.120 0.001 0.000 0.288 20 V C 0.101 176.124 176.094 -0.119 0.000 1.016 20 V CA -0.871 61.357 62.300 -0.121 0.000 0.840 20 V CB 1.088 32.837 31.823 -0.123 0.000 0.994 20 V HN 0.817 nan 8.190 nan 0.000 0.431 21 I N 4.387 124.879 120.570 -0.130 0.000 2.395 21 I HA 0.637 4.807 4.170 0.001 0.000 0.289 21 I C 0.945 176.989 176.117 -0.122 0.000 1.023 21 I CA 0.151 61.364 61.300 -0.144 0.000 1.350 21 I CB 1.003 38.882 38.000 -0.202 0.000 1.409 21 I HN 0.866 nan 8.210 nan 0.000 0.507 22 G N 3.923 112.656 108.800 -0.112 0.000 3.137 22 G HA2 0.004 3.964 3.960 0.001 0.000 0.686 22 G HA3 0.004 3.964 3.960 0.001 0.000 0.686 22 G C -0.126 174.722 174.900 -0.087 0.000 0.988 22 G CA -0.424 44.619 45.100 -0.095 0.000 0.789 22 G HN 1.153 nan 8.290 nan 0.000 0.544 23 G N 1.345 110.100 108.800 -0.075 0.000 4.106 23 G HA2 0.797 4.757 3.960 0.001 0.000 0.344 23 G HA3 0.797 4.757 3.960 0.001 0.000 0.344 23 G C 0.565 175.429 174.900 -0.060 0.000 1.477 23 G CA 0.646 45.705 45.100 -0.069 0.000 1.068 23 G HN 1.459 nan 8.290 nan 0.000 0.488 24 G N 0.647 109.410 108.800 -0.062 0.000 3.264 24 G HA2 0.446 4.407 3.960 0.001 0.000 0.168 24 G HA3 0.446 4.407 3.960 0.001 0.000 0.168 24 G C 0.948 175.817 174.900 -0.050 0.000 1.145 24 G CA -0.154 44.915 45.100 -0.052 0.000 0.855 24 G HN 0.436 nan 8.290 nan 0.000 0.629 25 L N -0.033 121.163 121.223 -0.046 0.000 1.957 25 L HA -0.166 4.175 4.340 0.001 0.000 0.228 25 L C 2.787 179.629 176.870 -0.047 0.000 1.086 25 L CA 2.542 57.358 54.840 -0.041 0.000 0.796 25 L CB -0.429 41.604 42.059 -0.043 0.000 0.900 25 L HN 0.388 nan 8.230 nan 0.000 0.439 26 M N -0.891 118.675 119.600 -0.057 0.000 2.098 26 M HA -0.017 4.464 4.480 0.001 0.000 0.262 26 M C 2.350 178.579 176.300 -0.117 0.000 1.072 26 M CA 1.627 56.882 55.300 -0.076 0.000 1.133 26 M CB -2.126 30.436 32.600 -0.064 0.000 1.344 26 M HN 0.499 nan 8.290 nan 0.000 0.414 27 G N 0.106 108.841 108.800 -0.109 0.000 2.475 27 G HA2 -0.125 3.836 3.960 0.001 0.000 0.220 27 G HA3 -0.125 3.836 3.960 0.001 0.000 0.220 27 G C 1.622 176.453 174.900 -0.115 0.000 1.125 27 G CA 1.380 46.406 45.100 -0.123 0.000 0.755 27 G HN 0.550 nan 8.290 nan 0.000 0.565 28 A N 0.638 123.406 122.820 -0.088 0.000 1.898 28 A HA 0.308 4.628 4.320 0.001 0.000 0.214 28 A C 2.698 180.238 177.584 -0.073 0.000 1.183 28 A CA 1.745 53.740 52.037 -0.071 0.000 0.622 28 A CB -0.953 18.016 19.000 -0.051 0.000 0.824 28 A HN 0.479 nan 8.150 nan 0.000 0.444 29 G N 0.605 109.360 108.800 -0.075 0.000 2.459 29 G HA2 -0.249 3.711 3.960 0.001 0.000 0.217 29 G HA3 -0.249 3.711 3.960 0.001 0.000 0.217 29 G C 1.521 176.357 174.900 -0.106 0.000 1.183 29 G CA 1.300 46.360 45.100 -0.066 0.000 0.776 29 G HN 0.468 nan 8.290 nan 0.000 0.552 30 I N 1.522 121.970 120.570 -0.204 0.000 2.163 30 I HA -0.210 3.960 4.170 0.001 0.000 0.243 30 I C 3.334 179.350 176.117 -0.169 0.000 1.085 30 I CA 1.045 62.162 61.300 -0.305 0.000 1.347 30 I CB -0.458 37.215 38.000 -0.545 0.000 1.044 30 I HN 0.263 nan 8.210 nan 0.000 0.408 31 A N 0.481 123.222 122.820 -0.131 0.000 1.841 31 A HA -0.332 3.988 4.320 0.001 0.000 0.216 31 A C 2.331 179.886 177.584 -0.050 0.000 1.199 31 A CA 2.222 54.210 52.037 -0.082 0.000 0.621 31 A CB -1.061 17.892 19.000 -0.078 0.000 0.835 31 A HN 0.524 nan 8.150 nan 0.000 0.445 32 Q N -0.341 119.431 119.800 -0.047 0.000 2.028 32 Q HA -0.241 4.100 4.340 0.001 0.000 0.213 32 Q C 2.019 178.022 176.000 0.005 0.000 1.017 32 Q CA 3.119 58.908 55.803 -0.024 0.000 0.875 32 Q CB -0.466 28.263 28.738 -0.014 0.000 0.962 32 Q HN 0.395 nan 8.270 nan 0.000 0.413 33 V N 0.960 120.875 119.914 0.002 0.000 2.252 33 V HA -0.325 3.795 4.120 0.001 0.000 0.249 33 V C 2.382 178.497 176.094 0.034 0.000 1.056 33 V CA 2.153 64.469 62.300 0.027 0.000 1.022 33 V CB -1.231 30.592 31.823 0.001 0.000 0.641 33 V HN 0.600 nan 8.190 nan 0.000 0.445 34 A N -0.785 122.032 122.820 -0.005 0.000 2.121 34 A HA 0.123 4.443 4.320 0.001 0.000 0.218 34 A C 2.250 179.938 177.584 0.173 0.000 1.154 34 A CA 1.698 53.744 52.037 0.016 0.000 0.679 34 A CB -0.443 18.552 19.000 -0.009 0.000 0.795 34 A HN 0.581 nan 8.150 nan 0.000 0.458 35 A N -0.328 122.548 122.820 0.094 0.000 1.887 35 A HA 0.417 4.737 4.320 0.001 0.000 0.212 35 A C 2.349 179.983 177.584 0.084 0.000 1.198 35 A CA 1.184 53.266 52.037 0.076 0.000 0.628 35 A CB -0.891 18.112 19.000 0.005 0.000 0.847 35 A HN 0.969 nan 8.150 nan 0.000 0.449 36 A N 0.018 122.890 122.820 0.087 0.000 2.178 36 A HA 0.004 4.324 4.320 0.001 0.000 0.218 36 A C 1.854 179.581 177.584 0.238 0.000 1.157 36 A CA 1.978 54.115 52.037 0.166 0.000 0.689 36 A CB -0.956 18.191 19.000 0.245 0.000 0.787 36 A HN 0.775 nan 8.150 nan 0.000 0.465 37 T N -5.206 109.474 114.554 0.210 0.000 3.215 37 T HA 0.457 4.807 4.350 0.001 0.000 0.271 37 T C 1.062 175.869 174.700 0.179 0.000 1.012 37 T CA 0.803 63.039 62.100 0.227 0.000 0.899 37 T CB -0.011 69.005 68.868 0.248 0.000 1.089 37 T HN 1.596 nan 8.240 nan 0.000 0.552 38 G N 1.419 110.290 108.800 0.119 0.000 2.143 38 G HA2 -0.211 3.749 3.960 0.001 0.000 0.248 38 G HA3 -0.211 3.749 3.960 0.001 0.000 0.248 38 G C -0.330 174.493 174.900 -0.129 0.000 0.991 38 G CA -0.020 45.069 45.100 -0.020 0.000 0.689 38 G HN 0.770 nan 8.290 nan 0.000 0.522 39 H N -0.013 119.109 119.070 0.088 0.000 2.472 39 H HA 0.592 5.147 4.556 -0.002 0.000 0.338 39 H C 0.377 175.735 175.328 0.051 0.000 1.133 39 H CA 0.004 56.111 56.048 0.098 0.000 1.216 39 H CB 1.235 31.096 29.762 0.165 0.000 1.497 39 H HN 0.077 nan 8.280 nan 0.000 0.500 40 T N 3.487 118.134 114.554 0.155 0.000 2.751 40 T HA 0.227 4.577 4.350 0.001 0.000 0.290 40 T C -0.009 174.661 174.700 -0.051 0.000 0.919 40 T CA -0.317 61.850 62.100 0.112 0.000 1.136 40 T CB -0.392 68.636 68.868 0.266 0.000 0.875 40 T HN 0.205 nan 8.240 nan 0.000 0.532 41 V N 4.572 124.463 119.914 -0.038 0.000 2.483 41 V HA 0.411 4.531 4.120 0.001 0.000 0.295 41 V C 0.076 176.119 176.094 -0.086 0.000 1.035 41 V CA -0.797 61.434 62.300 -0.114 0.000 0.896 41 V CB 2.011 33.803 31.823 -0.051 0.000 0.986 41 V HN 0.599 nan 8.190 nan 0.000 0.447 42 V N 5.872 125.708 119.914 -0.130 0.000 2.266 42 V HA 0.292 4.412 4.120 0.001 0.000 0.271 42 V C -0.266 175.790 176.094 -0.064 0.000 1.032 42 V CA -0.453 61.820 62.300 -0.045 0.000 0.806 42 V CB 1.252 33.091 31.823 0.028 0.000 1.052 42 V HN 0.677 nan 8.190 nan 0.000 0.449 43 L N 7.026 128.215 121.223 -0.056 0.000 2.418 43 L HA 0.423 4.763 4.340 0.001 0.000 0.274 43 L C -0.140 176.694 176.870 -0.061 0.000 1.135 43 L CA 0.814 55.615 54.840 -0.065 0.000 0.870 43 L CB 0.999 43.023 42.059 -0.059 0.000 1.154 43 L HN 0.371 nan 8.230 nan 0.000 0.462 44 V N 5.341 125.210 119.914 -0.075 0.000 2.581 44 V HA 0.669 4.789 4.120 0.001 0.000 0.303 44 V C -0.234 175.810 176.094 -0.083 0.000 1.041 44 V CA -0.683 61.571 62.300 -0.078 0.000 0.907 44 V CB 1.754 33.521 31.823 -0.093 0.000 0.994 44 V HN 0.858 nan 8.190 nan 0.000 0.442 45 D N 0.771 121.125 120.400 -0.077 0.000 2.713 45 D HA 0.254 4.894 4.640 0.001 0.000 0.306 45 D C 0.261 176.519 176.300 -0.070 0.000 1.299 45 D CA -0.450 53.505 54.000 -0.075 0.000 0.823 45 D CB 2.048 42.810 40.800 -0.064 0.000 1.353 45 D HN 0.494 nan 8.370 nan 0.000 0.447 46 Q N -0.278 119.483 119.800 -0.066 0.000 1.916 46 Q HA 0.026 4.367 4.340 0.001 0.000 0.203 46 Q C 0.876 176.846 176.000 -0.049 0.000 0.983 46 Q CA 1.253 57.020 55.803 -0.059 0.000 0.846 46 Q CB -0.363 28.342 28.738 -0.055 0.000 0.909 46 Q HN 0.424 nan 8.270 nan 0.000 0.427 47 T N 0.765 115.293 114.554 -0.043 0.000 2.801 47 T HA 0.051 4.401 4.350 0.001 0.000 0.324 47 T C 0.642 175.321 174.700 -0.035 0.000 1.088 47 T CA -0.157 61.922 62.100 -0.036 0.000 0.975 47 T CB 0.346 69.195 68.868 -0.032 0.000 1.316 47 T HN 0.238 nan 8.240 nan 0.000 0.533 48 E N -0.452 119.730 120.200 -0.030 0.000 2.630 48 E HA 0.120 4.470 4.350 0.001 0.000 0.218 48 E C 0.202 176.787 176.600 -0.025 0.000 0.977 48 E CA -0.049 56.335 56.400 -0.027 0.000 1.038 48 E CB 0.493 30.178 29.700 -0.024 0.000 1.051 48 E HN 0.425 nan 8.360 nan 0.000 0.487 49 D N 0.229 120.614 120.400 -0.025 0.000 2.454 49 D HA 0.123 4.763 4.640 0.001 0.000 0.219 49 D C 1.826 178.111 176.300 -0.025 0.000 1.081 49 D CA 0.206 54.192 54.000 -0.023 0.000 0.867 49 D CB 0.758 41.545 40.800 -0.021 0.000 1.054 49 D HN 0.167 nan 8.370 nan 0.000 0.500 50 I N 0.722 121.274 120.570 -0.029 0.000 2.500 50 I HA -0.103 4.067 4.170 0.001 0.000 0.252 50 I C 1.927 178.024 176.117 -0.034 0.000 1.142 50 I CA 0.753 62.033 61.300 -0.032 0.000 1.451 50 I CB 0.096 38.073 38.000 -0.038 0.000 1.093 50 I HN -0.131 nan 8.210 nan 0.000 0.430 51 L N 0.282 121.485 121.223 -0.034 0.000 2.592 51 L HA 0.165 4.506 4.340 0.001 0.000 0.227 51 L C 2.363 179.215 176.870 -0.030 0.000 1.127 51 L CA 0.054 54.873 54.840 -0.035 0.000 0.884 51 L CB -0.263 41.774 42.059 -0.036 0.000 1.065 51 L HN 0.155 nan 8.230 nan 0.000 0.457 52 A N 0.353 123.157 122.820 -0.027 0.000 1.871 52 A HA -0.096 4.224 4.320 0.001 0.000 0.211 52 A C 2.333 179.904 177.584 -0.022 0.000 1.207 52 A CA 0.876 52.899 52.037 -0.023 0.000 0.620 52 A CB -0.127 18.861 19.000 -0.021 0.000 0.860 52 A HN 0.236 nan 8.150 nan 0.000 0.450 53 K N -0.165 120.222 120.400 -0.022 0.000 2.057 53 K HA -0.110 4.210 4.320 0.001 0.000 0.206 53 K C 2.284 178.871 176.600 -0.022 0.000 1.050 53 K CA 1.576 57.851 56.287 -0.020 0.000 0.935 53 K CB -0.254 32.235 32.500 -0.019 0.000 0.715 53 K HN 0.357 nan 8.250 nan 0.000 0.439 54 S N 0.880 116.564 115.700 -0.027 0.000 2.365 54 S HA -0.220 4.251 4.470 0.001 0.000 0.225 54 S C 1.961 176.543 174.600 -0.031 0.000 1.039 54 S CA 1.964 60.145 58.200 -0.031 0.000 1.033 54 S CB -0.235 62.942 63.200 -0.037 0.000 0.887 54 S HN 0.438 nan 8.310 nan 0.000 0.447 55 K N 0.623 121.005 120.400 -0.031 0.000 2.296 55 K HA 0.025 4.346 4.320 0.001 0.000 0.200 55 K C 2.235 178.818 176.600 -0.028 0.000 1.048 55 K CA 0.844 57.112 56.287 -0.032 0.000 0.966 55 K CB -0.131 32.349 32.500 -0.032 0.000 0.754 55 K HN 0.357 nan 8.250 nan 0.000 0.466 56 K N -0.076 120.310 120.400 -0.023 0.000 2.057 56 K HA -0.080 4.240 4.320 0.001 0.000 0.206 56 K C 1.910 178.500 176.600 -0.016 0.000 1.050 56 K CA 1.528 57.803 56.287 -0.019 0.000 0.935 56 K CB -0.231 32.259 32.500 -0.016 0.000 0.715 56 K HN 0.250 nan 8.250 nan 0.000 0.439 57 G N 1.419 110.210 108.800 -0.015 0.000 2.408 57 G HA2 -0.170 3.790 3.960 0.001 0.000 0.217 57 G HA3 -0.170 3.790 3.960 0.001 0.000 0.217 57 G C 1.437 176.331 174.900 -0.010 0.000 1.150 57 G CA 0.515 45.609 45.100 -0.010 0.000 0.776 57 G HN 0.278 nan 8.290 nan 0.000 0.542 58 I N 0.504 121.062 120.570 -0.020 0.000 3.083 58 I HA -0.059 4.111 4.170 0.001 0.000 0.273 58 I C 2.426 178.526 176.117 -0.028 0.000 1.297 58 I CA 0.944 62.230 61.300 -0.024 0.000 1.452 58 I CB 0.008 37.987 38.000 -0.035 0.000 1.078 58 I HN 0.358 nan 8.210 nan 0.000 0.484 59 E N 1.024 121.209 120.200 -0.025 0.000 2.162 59 E HA -0.133 4.218 4.350 0.001 0.000 0.193 59 E C 1.928 178.524 176.600 -0.008 0.000 0.953 59 E CA 0.238 56.621 56.400 -0.028 0.000 0.849 59 E CB 0.191 29.874 29.700 -0.029 0.000 0.810 59 E HN 0.382 nan 8.360 nan 0.000 0.470 60 E N 0.355 120.554 120.200 -0.001 0.000 2.033 60 E HA -0.215 4.135 4.350 0.001 0.000 0.199 60 E C 2.014 178.629 176.600 0.025 0.000 1.011 60 E CA 1.487 57.894 56.400 0.011 0.000 0.815 60 E CB -0.154 29.552 29.700 0.010 0.000 0.755 60 E HN 0.138 nan 8.360 nan 0.000 0.451 61 S N -0.033 115.681 115.700 0.024 0.000 2.399 61 S HA -0.103 4.367 4.470 0.001 0.000 0.231 61 S C 1.914 176.551 174.600 0.063 0.000 1.022 61 S CA 0.759 58.983 58.200 0.041 0.000 0.983 61 S CB -0.108 63.110 63.200 0.031 0.000 0.803 61 S HN 0.205 nan 8.310 nan 0.000 0.480 62 L N 0.193 121.444 121.223 0.046 0.000 2.209 62 L HA 0.136 4.477 4.340 0.001 0.000 0.207 62 L C 2.748 179.692 176.870 0.124 0.000 1.094 62 L CA 0.697 55.582 54.840 0.075 0.000 0.790 62 L CB -0.323 41.708 42.059 -0.046 0.000 0.932 62 L HN 0.236 nan 8.230 nan 0.000 0.447 63 R N -0.187 120.359 120.500 0.076 0.000 2.193 63 R HA -0.110 4.230 4.340 0.001 0.000 0.213 63 R C 2.058 178.417 176.300 0.098 0.000 1.055 63 R CA 0.589 56.740 56.100 0.085 0.000 0.995 63 R CB 0.019 30.346 30.300 0.045 0.000 0.893 63 R HN 0.079 nan 8.270 nan 0.000 0.459 64 K N 0.523 120.978 120.400 0.091 0.000 2.021 64 K HA -0.021 4.299 4.320 0.001 0.000 0.205 64 K C 1.815 178.478 176.600 0.105 0.000 1.047 64 K CA 0.889 57.226 56.287 0.083 0.000 0.943 64 K CB -0.155 32.386 32.500 0.068 0.000 0.725 64 K HN -0.118 nan 8.250 nan 0.000 0.439 65 V N 0.911 120.905 119.914 0.135 0.000 2.594 65 V HA -0.210 3.910 4.120 0.001 0.000 0.253 65 V C 2.087 178.299 176.094 0.197 0.000 1.069 65 V CA 1.929 64.323 62.300 0.156 0.000 1.082 65 V CB -0.617 31.331 31.823 0.208 0.000 0.680 65 V HN 0.420 nan 8.190 nan 0.000 0.469 66 A N -0.845 122.135 122.820 0.267 0.000 2.067 66 A HA -0.080 4.240 4.320 0.001 0.000 0.217 66 A C 2.244 179.974 177.584 0.242 0.000 1.156 66 A CA 0.942 53.183 52.037 0.341 0.000 0.683 66 A CB -0.265 18.958 19.000 0.371 0.000 0.808 66 A HN 0.502 nan 8.150 nan 0.000 0.455 67 K N -0.027 120.465 120.400 0.153 0.000 2.148 67 K HA -0.080 4.240 4.320 0.001 0.000 0.204 67 K C 1.750 178.403 176.600 0.088 0.000 1.050 67 K CA 1.334 57.687 56.287 0.110 0.000 0.942 67 K CB -0.031 32.515 32.500 0.076 0.000 0.724 67 K HN 0.449 nan 8.250 nan 0.000 0.446 68 K N 0.724 121.166 120.400 0.071 0.000 2.054 68 K HA -0.046 4.275 4.320 0.001 0.000 0.207 68 K C 1.989 178.569 176.600 -0.033 0.000 1.031 68 K CA 0.651 56.950 56.287 0.019 0.000 0.952 68 K CB -0.072 32.433 32.500 0.008 0.000 0.775 68 K HN -0.096 nan 8.250 nan 0.000 0.447 69 K N 0.355 120.707 120.400 -0.080 0.000 2.293 69 K HA -0.141 4.179 4.320 0.001 0.000 0.204 69 K C 0.013 176.260 176.600 -0.587 0.000 1.045 69 K CA 1.352 57.437 56.287 -0.338 0.000 0.933 69 K CB 0.083 32.329 32.500 -0.424 0.000 0.736 69 K HN 0.080 nan 8.250 nan 0.000 0.463 70 F N -1.237 118.671 119.950 -0.070 0.000 2.733 70 F HA 0.346 4.873 4.527 0.000 0.000 0.380 70 F C 0.857 176.646 175.800 -0.017 0.000 1.324 70 F CA -0.410 57.561 58.000 -0.047 0.000 1.178 70 F CB 0.687 39.663 39.000 -0.039 0.000 1.093 70 F HN -0.082 nan 8.300 nan 0.000 0.512 71 A N -0.221 122.656 122.820 0.095 0.000 2.225 71 A HA -0.099 4.221 4.320 0.001 0.000 0.215 71 A C 1.590 179.209 177.584 0.058 0.000 1.164 71 A CA 1.455 53.533 52.037 0.068 0.000 0.710 71 A CB -0.391 18.627 19.000 0.030 0.000 0.780 71 A HN 0.551 nan 8.150 nan 0.000 0.473 72 E N -1.534 118.704 120.200 0.063 0.000 2.603 72 E HA 0.123 4.474 4.350 0.001 0.000 0.211 72 E C -0.426 176.216 176.600 0.070 0.000 0.995 72 E CA -0.143 56.287 56.400 0.049 0.000 0.990 72 E CB 0.260 29.976 29.700 0.026 0.000 1.036 72 E HN 0.472 nan 8.360 nan 0.000 0.475 73 N N 0.561 119.326 118.700 0.110 0.000 3.029 73 N HA 0.040 4.781 4.740 0.001 0.000 0.198 73 N C -2.294 173.281 175.510 0.109 0.000 1.444 73 N CA -0.877 52.238 53.050 0.107 0.000 0.784 73 N CB 0.781 39.346 38.487 0.130 0.000 1.539 73 N HN -0.190 nan 8.380 nan 0.000 0.582 74 P HA -0.235 nan 4.420 nan 0.000 0.218 74 P C 1.194 178.490 177.300 -0.007 0.000 1.146 74 P CA 0.798 63.927 63.100 0.048 0.000 0.813 74 P CB 0.483 32.208 31.700 0.042 0.000 0.778 75 K N 0.958 121.355 120.400 -0.006 0.000 1.987 75 K HA -0.157 4.163 4.320 0.001 0.000 0.216 75 K C 2.174 178.723 176.600 -0.086 0.000 1.051 75 K CA 2.065 58.334 56.287 -0.029 0.000 0.942 75 K CB -1.139 31.355 32.500 -0.009 0.000 0.722 75 K HN 0.029 nan 8.250 nan 0.000 0.444 76 A N 0.404 123.153 122.820 -0.118 0.000 1.940 76 A HA -0.104 4.216 4.320 0.001 0.000 0.219 76 A C 2.437 179.646 177.584 -0.625 0.000 1.176 76 A CA 2.273 54.134 52.037 -0.294 0.000 0.631 76 A CB -1.137 17.738 19.000 -0.207 0.000 0.814 76 A HN 0.538 nan 8.150 nan 0.000 0.446 77 G N 0.001 108.494 108.800 -0.512 0.000 2.459 77 G HA2 -0.297 3.663 3.960 0.001 0.000 0.217 77 G HA3 -0.297 3.663 3.960 0.001 0.000 0.217 77 G C 1.182 175.989 174.900 -0.155 0.000 1.183 77 G CA 1.224 46.090 45.100 -0.390 0.000 0.776 77 G HN 0.496 nan 8.290 nan 0.000 0.552 78 D N 0.709 121.049 120.400 -0.100 0.000 2.144 78 D HA -0.067 4.574 4.640 0.001 0.000 0.199 78 D C 2.452 178.706 176.300 -0.076 0.000 0.984 78 D CA 1.029 54.994 54.000 -0.058 0.000 0.834 78 D CB -0.215 40.562 40.800 -0.040 0.000 0.955 78 D HN 0.511 nan 8.370 nan 0.000 0.465 79 E N -0.041 120.099 120.200 -0.101 0.000 2.072 79 E HA -0.151 4.199 4.350 0.001 0.000 0.191 79 E C 1.939 178.497 176.600 -0.071 0.000 0.985 79 E CA 0.402 56.754 56.400 -0.081 0.000 0.801 79 E CB -0.217 29.436 29.700 -0.078 0.000 0.750 79 E HN 0.213 nan 8.360 nan 0.000 0.452 80 F N 1.815 121.602 119.950 -0.271 0.000 2.069 80 F HA -0.233 4.293 4.527 -0.000 0.000 0.298 80 F C 2.110 177.850 175.800 -0.099 0.000 1.113 80 F CA 1.186 59.061 58.000 -0.209 0.000 1.214 80 F CB -0.518 38.259 39.000 -0.371 0.000 0.978 80 F HN -0.221 nan 8.300 nan 0.000 0.474 81 V N 0.526 120.305 119.914 -0.225 0.000 2.453 81 V HA -0.314 3.806 4.120 0.001 0.000 0.252 81 V C 2.248 178.200 176.094 -0.236 0.000 1.068 81 V CA 2.266 64.413 62.300 -0.255 0.000 1.070 81 V CB -0.850 30.929 31.823 -0.074 0.000 0.664 81 V HN 0.425 nan 8.190 nan 0.000 0.461 82 E N -0.310 119.788 120.200 -0.171 0.000 2.012 82 E HA -0.115 4.235 4.350 0.001 0.000 0.192 82 E C 2.320 178.837 176.600 -0.138 0.000 0.977 82 E CA 0.486 56.811 56.400 -0.124 0.000 0.832 82 E CB -0.291 29.361 29.700 -0.080 0.000 0.790 82 E HN 0.175 nan 8.360 nan 0.000 0.466 83 K N 0.698 121.030 120.400 -0.114 0.000 2.081 83 K HA -0.267 4.053 4.320 0.001 0.000 0.222 83 K C 2.145 178.676 176.600 -0.115 0.000 1.055 83 K CA 2.228 58.465 56.287 -0.083 0.000 0.954 83 K CB -0.999 31.476 32.500 -0.041 0.000 0.732 83 K HN 0.160 nan 8.250 nan 0.000 0.458 84 T N 2.056 116.475 114.554 -0.225 0.000 2.555 84 T HA -0.208 4.142 4.350 0.001 0.000 0.264 84 T C 1.834 176.439 174.700 -0.158 0.000 1.083 84 T CA 1.632 63.590 62.100 -0.237 0.000 1.179 84 T CB -0.494 68.070 68.868 -0.507 0.000 0.863 84 T HN 0.179 nan 8.240 nan 0.000 0.412 85 L N 1.698 122.812 121.223 -0.182 0.000 2.211 85 L HA -0.183 4.157 4.340 0.001 0.000 0.216 85 L C 2.573 179.399 176.870 -0.073 0.000 1.092 85 L CA 2.213 56.983 54.840 -0.117 0.000 0.767 85 L CB -0.963 41.027 42.059 -0.114 0.000 0.894 85 L HN 0.465 nan 8.230 nan 0.000 0.437 86 S N -3.374 112.286 115.700 -0.067 0.000 2.436 86 S HA -0.065 4.406 4.470 0.001 0.000 0.228 86 S C 1.829 176.416 174.600 -0.022 0.000 1.014 86 S CA 0.895 59.071 58.200 -0.039 0.000 0.950 86 S CB -0.456 62.723 63.200 -0.034 0.000 0.784 86 S HN 0.405 nan 8.310 nan 0.000 0.504 87 S N 1.216 116.902 115.700 -0.023 0.000 2.603 87 S HA 0.327 4.797 4.470 0.001 0.000 0.229 87 S C 0.383 174.983 174.600 0.000 0.000 0.972 87 S CA 0.149 58.350 58.200 0.002 0.000 0.935 87 S CB -0.471 62.736 63.200 0.011 0.000 0.769 87 S HN 0.531 nan 8.310 nan 0.000 0.536 88 I N 2.597 123.157 120.570 -0.018 0.000 2.330 88 I HA 0.217 4.388 4.170 0.001 0.000 0.286 88 I C 0.381 176.489 176.117 -0.016 0.000 1.025 88 I CA -0.395 60.892 61.300 -0.022 0.000 1.197 88 I CB 1.157 39.134 38.000 -0.037 0.000 1.358 88 I HN 0.130 nan 8.210 nan 0.000 0.467 89 S N 3.623 119.320 115.700 -0.006 0.000 2.745 89 S HA 0.723 5.193 4.470 0.001 0.000 0.292 89 S C -0.144 174.450 174.600 -0.011 0.000 1.127 89 S CA -0.623 57.577 58.200 -0.000 0.000 1.007 89 S CB 2.204 65.417 63.200 0.021 0.000 1.165 89 S HN 0.579 nan 8.310 nan 0.000 0.544 90 T N -1.082 113.466 114.554 -0.010 0.000 2.903 90 T HA 0.697 5.047 4.350 0.001 0.000 0.299 90 T C -1.048 173.642 174.700 -0.017 0.000 1.093 90 T CA -0.435 61.653 62.100 -0.020 0.000 1.002 90 T CB 1.597 70.451 68.868 -0.024 0.000 1.127 90 T HN 0.936 nan 8.240 nan 0.000 0.488 91 S N 0.500 116.184 115.700 -0.027 0.000 2.550 91 S HA 0.583 5.054 4.470 0.001 0.000 0.270 91 S C 0.679 175.253 174.600 -0.044 0.000 1.145 91 S CA 0.083 58.266 58.200 -0.029 0.000 0.852 91 S CB 1.608 64.795 63.200 -0.022 0.000 1.119 91 S HN 1.151 nan 8.310 nan 0.000 0.465 92 T N -0.680 113.846 114.554 -0.046 0.000 3.001 92 T HA 0.308 4.658 4.350 0.001 0.000 0.251 92 T C -0.100 174.558 174.700 -0.071 0.000 1.040 92 T CA 0.218 62.285 62.100 -0.055 0.000 0.985 92 T CB -0.161 68.679 68.868 -0.047 0.000 1.011 92 T HN 0.483 nan 8.240 nan 0.000 0.509 93 D N 0.427 120.782 120.400 -0.075 0.000 2.542 93 D HA 0.670 5.311 4.640 0.001 0.000 0.252 93 D C 0.934 177.167 176.300 -0.112 0.000 1.222 93 D CA -0.391 53.547 54.000 -0.104 0.000 0.895 93 D CB 1.502 42.239 40.800 -0.105 0.000 1.207 93 D HN 0.055 nan 8.370 nan 0.000 0.558 94 A N 3.325 126.062 122.820 -0.138 0.000 2.066 94 A HA 0.163 4.483 4.320 0.001 0.000 0.218 94 A C 1.991 179.483 177.584 -0.153 0.000 1.157 94 A CA 1.203 53.160 52.037 -0.133 0.000 0.670 94 A CB -0.349 18.554 19.000 -0.163 0.000 0.804 94 A HN 0.633 nan 8.150 nan 0.000 0.453 95 A N 0.257 122.914 122.820 -0.272 0.000 2.239 95 A HA 0.094 4.415 4.320 0.001 0.000 0.209 95 A C 2.099 179.527 177.584 -0.260 0.000 1.171 95 A CA 1.570 53.321 52.037 -0.477 0.000 0.768 95 A CB -0.570 17.800 19.000 -1.050 0.000 0.790 95 A HN 0.852 nan 8.150 nan 0.000 0.478 96 S N -1.289 114.351 115.700 -0.100 0.000 2.511 96 S HA 0.108 4.578 4.470 0.001 0.000 0.214 96 S C 1.132 175.864 174.600 0.221 0.000 0.997 96 S CA 0.675 58.885 58.200 0.017 0.000 0.908 96 S CB -0.125 63.061 63.200 -0.023 0.000 0.803 96 S HN 0.915 nan 8.310 nan 0.000 0.504 97 V N -0.574 119.431 119.914 0.151 0.000 3.556 97 V HA 0.407 4.528 4.120 0.001 0.000 0.287 97 V C 1.444 177.531 176.094 -0.012 0.000 1.422 97 V CA 0.284 62.639 62.300 0.092 0.000 1.038 97 V CB -0.010 31.851 31.823 0.064 0.000 0.850 97 V HN 0.439 nan 8.190 nan 0.000 0.437 98 V N -0.946 119.014 119.914 0.078 0.000 3.633 98 V HA 0.167 4.287 4.120 0.001 0.000 0.283 98 V C 2.137 178.298 176.094 0.112 0.000 1.305 98 V CA 1.171 63.516 62.300 0.075 0.000 1.153 98 V CB -1.665 30.217 31.823 0.099 0.000 0.950 98 V HN 0.790 nan 8.190 nan 0.000 0.432 99 H N -0.499 118.634 119.070 0.105 0.000 2.497 99 H HA 0.213 4.771 4.556 0.002 0.000 0.282 99 H C 1.508 176.891 175.328 0.091 0.000 1.003 99 H CA 1.147 57.264 56.048 0.116 0.000 1.307 99 H CB -0.011 29.815 29.762 0.106 0.000 1.437 99 H HN 0.529 nan 8.280 nan 0.000 0.544 100 S N 0.276 115.652 115.700 -0.540 0.000 2.559 100 S HA 0.057 4.527 4.470 0.001 0.000 0.226 100 S C 0.784 175.268 174.600 -0.194 0.000 1.000 100 S CA -0.146 57.871 58.200 -0.304 0.000 0.948 100 S CB 0.678 63.621 63.200 -0.429 0.000 0.870 100 S HN 0.450 nan 8.310 nan 0.000 0.497 101 T N 1.647 116.151 114.554 -0.083 0.000 2.899 101 T HA 0.127 4.478 4.350 0.001 0.000 0.295 101 T C 0.545 175.260 174.700 0.026 0.000 1.033 101 T CA -0.158 62.063 62.100 0.202 0.000 1.084 101 T CB 0.562 69.583 68.868 0.256 0.000 0.979 101 T HN 0.043 nan 8.240 nan 0.000 0.532 102 D N 1.504 121.934 120.400 0.050 0.000 2.269 102 D HA 0.114 4.754 4.640 0.001 0.000 0.220 102 D C 0.340 176.571 176.300 -0.115 0.000 0.962 102 D CA 0.500 54.459 54.000 -0.069 0.000 0.884 102 D CB 0.254 41.069 40.800 0.024 0.000 1.023 102 D HN 0.270 nan 8.370 nan 0.000 0.484 103 L N 0.462 121.616 121.223 -0.116 0.000 2.341 103 L HA 0.465 4.805 4.340 0.001 0.000 0.267 103 L C -1.325 175.499 176.870 -0.076 0.000 1.009 103 L CA -0.782 53.968 54.840 -0.149 0.000 0.819 103 L CB 2.419 44.253 42.059 -0.376 0.000 1.323 103 L HN -0.307 nan 8.230 nan 0.000 0.425 104 V N 4.535 124.452 119.914 0.006 0.000 2.488 104 V HA 0.486 4.606 4.120 0.001 0.000 0.293 104 V C -0.829 175.275 176.094 0.017 0.000 1.027 104 V CA -0.605 61.702 62.300 0.012 0.000 0.862 104 V CB 1.783 33.639 31.823 0.056 0.000 1.008 104 V HN 0.532 nan 8.190 nan 0.000 0.428 105 V N 3.974 123.869 119.914 -0.032 0.000 2.417 105 V HA 0.508 4.629 4.120 0.001 0.000 0.291 105 V C 0.049 176.136 176.094 -0.012 0.000 1.024 105 V CA -0.601 61.705 62.300 0.010 0.000 0.861 105 V CB 1.911 33.731 31.823 -0.005 0.000 0.985 105 V HN 0.862 nan 8.190 nan 0.000 0.436 106 E N 4.296 124.539 120.200 0.072 0.000 2.134 106 E HA 0.582 4.932 4.350 0.001 0.000 0.278 106 E C -0.454 176.157 176.600 0.019 0.000 0.959 106 E CA -0.594 55.806 56.400 0.000 0.000 0.783 106 E CB 1.839 31.526 29.700 -0.021 0.000 1.095 106 E HN 0.755 nan 8.360 nan 0.000 0.399 107 A N 6.715 129.506 122.820 -0.048 0.000 3.105 107 A HA 0.318 4.638 4.320 0.001 0.000 0.297 107 A C 0.258 177.806 177.584 -0.061 0.000 0.977 107 A CA -0.594 51.417 52.037 -0.044 0.000 1.020 107 A CB -0.670 18.284 19.000 -0.076 0.000 1.098 107 A HN 0.637 nan 8.150 nan 0.000 0.497 108 I N -3.186 117.348 120.570 -0.059 0.000 3.204 108 I HA 0.660 4.831 4.170 0.001 0.000 0.313 108 I C 0.210 176.285 176.117 -0.070 0.000 1.082 108 I CA -1.191 60.064 61.300 -0.075 0.000 1.033 108 I CB 0.874 38.817 38.000 -0.095 0.000 1.304 108 I HN -0.130 nan 8.210 nan 0.000 0.536 109 V N 2.121 121.984 119.914 -0.086 0.000 2.726 109 V HA -0.132 3.989 4.120 0.001 0.000 0.304 109 V C 0.669 176.691 176.094 -0.120 0.000 1.115 109 V CA 0.471 62.703 62.300 -0.114 0.000 1.264 109 V CB -0.543 31.216 31.823 -0.106 0.000 0.867 109 V HN 0.752 nan 8.190 nan 0.000 0.498 110 E N 4.126 124.204 120.200 -0.204 0.000 2.574 110 E HA 0.004 4.354 4.350 0.001 0.000 0.306 110 E C 0.143 176.648 176.600 -0.157 0.000 1.166 110 E CA 0.007 56.273 56.400 -0.223 0.000 1.263 110 E CB -0.302 29.092 29.700 -0.510 0.000 1.078 110 E HN 0.502 nan 8.360 nan 0.000 0.481 111 N N 1.903 120.581 118.700 -0.037 0.000 2.352 111 N HA 0.076 4.816 4.740 0.001 0.000 0.291 111 N C -0.076 175.473 175.510 0.064 0.000 1.040 111 N CA -0.433 52.628 53.050 0.019 0.000 0.864 111 N CB 1.753 40.231 38.487 -0.015 0.000 1.440 111 N HN 0.190 nan 8.380 nan 0.000 0.483 112 L N 3.996 125.272 121.223 0.088 0.000 2.313 112 L HA 0.177 4.517 4.340 0.001 0.000 0.214 112 L C 1.722 178.638 176.870 0.077 0.000 1.119 112 L CA 1.450 56.346 54.840 0.094 0.000 0.809 112 L CB -0.129 41.982 42.059 0.087 0.000 0.933 112 L HN 0.468 nan 8.230 nan 0.000 0.449 113 K N -0.278 120.155 120.400 0.055 0.000 2.005 113 K HA 0.030 4.350 4.320 0.001 0.000 0.206 113 K C 2.081 178.703 176.600 0.036 0.000 1.044 113 K CA 1.668 57.980 56.287 0.042 0.000 0.942 113 K CB -0.925 31.592 32.500 0.029 0.000 0.727 113 K HN 0.379 nan 8.250 nan 0.000 0.439 114 V N -0.318 119.608 119.914 0.020 0.000 2.867 114 V HA -0.151 3.969 4.120 0.001 0.000 0.260 114 V C 1.860 177.950 176.094 -0.006 0.000 1.099 114 V CA 1.471 63.769 62.300 -0.003 0.000 1.122 114 V CB -0.488 31.321 31.823 -0.024 0.000 0.708 114 V HN 0.161 nan 8.190 nan 0.000 0.490 115 K N 0.689 121.115 120.400 0.043 0.000 2.099 115 K HA 0.090 4.410 4.320 0.001 0.000 0.203 115 K C 2.367 179.084 176.600 0.195 0.000 1.047 115 K CA 1.186 57.534 56.287 0.102 0.000 0.963 115 K CB -0.241 32.395 32.500 0.226 0.000 0.759 115 K HN 0.450 nan 8.250 nan 0.000 0.451 116 S N 1.403 117.199 115.700 0.160 0.000 2.500 116 S HA -0.087 4.383 4.470 0.001 0.000 0.239 116 S C 1.502 176.171 174.600 0.115 0.000 0.989 116 S CA 1.013 59.299 58.200 0.144 0.000 0.951 116 S CB -0.087 63.163 63.200 0.082 0.000 0.759 116 S HN 0.241 nan 8.310 nan 0.000 0.523 117 E N 1.050 121.295 120.200 0.075 0.000 2.075 117 E HA 0.097 4.448 4.350 0.001 0.000 0.190 117 E C 2.077 178.692 176.600 0.026 0.000 0.969 117 E CA 0.503 56.930 56.400 0.045 0.000 0.815 117 E CB -0.186 29.523 29.700 0.016 0.000 0.776 117 E HN 0.457 nan 8.360 nan 0.000 0.457 118 L N -0.266 120.927 121.223 -0.049 0.000 2.044 118 L HA -0.077 4.263 4.340 0.001 0.000 0.205 118 L C 2.409 179.191 176.870 -0.147 0.000 1.075 118 L CA 0.985 55.725 54.840 -0.166 0.000 0.747 118 L CB -0.586 41.264 42.059 -0.349 0.000 0.903 118 L HN 0.013 nan 8.230 nan 0.000 0.435 119 F N 0.621 120.582 119.950 0.018 0.000 2.365 119 F HA -0.109 4.418 4.527 0.000 0.000 0.300 119 F C 2.575 178.478 175.800 0.171 0.000 1.090 119 F CA 1.117 59.162 58.000 0.075 0.000 1.408 119 F CB -0.393 38.718 39.000 0.186 0.000 1.060 119 F HN -0.000 nan 8.300 nan 0.000 0.534 120 K N 0.196 120.761 120.400 0.275 0.000 2.296 120 K HA -0.087 4.234 4.320 0.001 0.000 0.200 120 K C 2.339 179.058 176.600 0.200 0.000 1.048 120 K CA 0.605 57.014 56.287 0.204 0.000 0.966 120 K CB 0.181 32.759 32.500 0.129 0.000 0.754 120 K HN 0.157 nan 8.250 nan 0.000 0.466 121 R N 0.223 120.840 120.500 0.196 0.000 2.087 121 R HA 0.097 4.438 4.340 0.001 0.000 0.216 121 R C 1.957 178.516 176.300 0.432 0.000 1.114 121 R CA 0.466 56.727 56.100 0.268 0.000 1.002 121 R CB 0.009 30.426 30.300 0.195 0.000 0.903 121 R HN 0.129 nan 8.270 nan 0.000 0.445 122 L N 1.089 122.488 121.223 0.292 0.000 2.551 122 L HA -0.064 4.277 4.340 0.001 0.000 0.228 122 L C 1.544 178.755 176.870 0.569 0.000 1.153 122 L CA 0.634 55.677 54.840 0.338 0.000 0.851 122 L CB -0.262 41.751 42.059 -0.077 0.000 0.959 122 L HN 0.255 nan 8.230 nan 0.000 0.451 123 D N 0.439 121.181 120.400 0.569 0.000 2.178 123 D HA -0.157 4.484 4.640 0.001 0.000 0.202 123 D C 2.094 178.554 176.300 0.267 0.000 0.974 123 D CA 1.245 55.565 54.000 0.533 0.000 0.841 123 D CB 0.303 41.334 40.800 0.386 0.000 0.953 123 D HN 0.182 nan 8.370 nan 0.000 0.478 124 K N -0.816 119.683 120.400 0.165 0.000 1.991 124 K HA -0.054 4.267 4.320 0.001 0.000 0.207 124 K C 1.993 178.525 176.600 -0.113 0.000 1.045 124 K CA 1.089 57.316 56.287 -0.100 0.000 0.937 124 K CB -0.290 31.962 32.500 -0.413 0.000 0.720 124 K HN 0.188 nan 8.250 nan 0.000 0.438 125 F N 1.587 121.617 119.950 0.133 0.000 2.325 125 F HA 0.091 4.618 4.527 -0.000 0.000 0.299 125 F C 1.280 177.184 175.800 0.172 0.000 1.090 125 F CA -0.177 57.901 58.000 0.130 0.000 1.392 125 F CB -0.589 38.477 39.000 0.111 0.000 1.053 125 F HN -0.092 nan 8.300 nan 0.000 0.521 126 A N 0.891 123.961 122.820 0.418 0.000 2.445 126 A HA 0.565 4.886 4.320 0.001 0.000 0.242 126 A C 0.770 178.481 177.584 0.212 0.000 1.075 126 A CA -0.206 52.042 52.037 0.352 0.000 0.777 126 A CB -0.210 19.132 19.000 0.570 0.000 1.013 126 A HN 0.306 nan 8.150 nan 0.000 0.493 127 A N 0.305 123.220 122.820 0.159 0.000 2.407 127 A HA 0.200 4.521 4.320 0.001 0.000 0.257 127 A C 1.277 178.924 177.584 0.104 0.000 1.131 127 A CA 0.670 52.798 52.037 0.152 0.000 0.803 127 A CB -0.063 19.052 19.000 0.192 0.000 1.083 127 A HN 1.002 nan 8.150 nan 0.000 0.512 128 E N -0.713 119.586 120.200 0.166 0.000 2.107 128 E HA -0.193 4.157 4.350 0.001 0.000 0.191 128 E C 1.370 178.028 176.600 0.098 0.000 0.982 128 E CA 1.242 57.703 56.400 0.101 0.000 0.809 128 E CB -0.190 29.569 29.700 0.097 0.000 0.756 128 E HN 0.889 nan 8.360 nan 0.000 0.459 129 H N -0.642 118.424 119.070 -0.007 0.000 2.539 129 H HA 0.145 4.700 4.556 -0.001 0.000 0.267 129 H C -0.042 175.278 175.328 -0.014 0.000 0.982 129 H CA 0.207 56.247 56.048 -0.013 0.000 1.146 129 H CB -0.621 29.142 29.762 0.002 0.000 1.382 129 H HN -0.178 nan 8.280 nan 0.000 0.577 130 T N 3.242 117.565 114.554 -0.385 0.000 2.834 130 T HA 0.289 4.639 4.350 0.001 0.000 0.298 130 T C 0.777 175.371 174.700 -0.176 0.000 0.966 130 T CA -0.209 61.729 62.100 -0.269 0.000 1.141 130 T CB 0.774 69.604 68.868 -0.063 0.000 0.905 130 T HN 0.206 nan 8.240 nan 0.000 0.535 131 I N 3.442 123.959 120.570 -0.089 0.000 2.499 131 I HA 0.391 4.562 4.170 0.001 0.000 0.296 131 I C -0.348 175.880 176.117 0.185 0.000 0.992 131 I CA -0.710 60.546 61.300 -0.074 0.000 1.297 131 I CB 0.852 38.805 38.000 -0.079 0.000 1.410 131 I HN 0.387 nan 8.210 nan 0.000 0.507 132 F N 3.118 123.003 119.950 -0.108 0.000 2.480 132 F HA 0.728 5.255 4.527 -0.000 0.000 0.329 132 F C 0.395 175.882 175.800 -0.522 0.000 1.091 132 F CA -1.436 56.490 58.000 -0.123 0.000 0.972 132 F CB 1.637 40.696 39.000 0.099 0.000 1.150 132 F HN 0.381 nan 8.300 nan 0.000 0.467 133 A N 1.230 123.980 122.820 -0.116 0.000 2.454 133 A HA 0.707 5.027 4.320 0.001 0.000 0.302 133 A C -1.011 176.542 177.584 -0.052 0.000 1.079 133 A CA -0.704 51.182 52.037 -0.252 0.000 0.731 133 A CB 1.872 20.840 19.000 -0.053 0.000 1.299 133 A HN 0.594 nan 8.150 nan 0.000 0.413 134 S N 0.327 115.980 115.700 -0.079 0.000 2.756 134 S HA 0.290 4.761 4.470 0.001 0.000 0.303 134 S C 0.096 174.789 174.600 0.156 0.000 1.135 134 S CA -0.546 57.746 58.200 0.153 0.000 1.066 134 S CB 0.540 63.858 63.200 0.197 0.000 1.008 134 S HN 0.739 nan 8.310 nan 0.000 0.482 135 N N 3.343 122.157 118.700 0.191 0.000 2.515 135 N HA 0.011 4.752 4.740 0.001 0.000 0.191 135 N C 0.771 176.405 175.510 0.205 0.000 1.182 135 N CA 0.328 53.512 53.050 0.223 0.000 0.879 135 N CB 0.093 38.709 38.487 0.215 0.000 0.984 135 N HN 0.655 nan 8.380 nan 0.000 0.453 136 T N -1.743 112.931 114.554 0.199 0.000 2.785 136 T HA -0.019 4.331 4.350 0.001 0.000 0.341 136 T C 0.980 175.767 174.700 0.144 0.000 1.093 136 T CA 0.606 62.807 62.100 0.169 0.000 1.103 136 T CB 0.437 69.425 68.868 0.199 0.000 1.011 136 T HN 0.274 nan 8.240 nan 0.000 0.549 137 S N 0.920 116.613 115.700 -0.013 0.000 2.931 137 S HA 0.072 4.542 4.470 0.001 0.000 0.251 137 S C 2.321 176.677 174.600 -0.407 0.000 1.078 137 S CA 0.312 58.364 58.200 -0.247 0.000 0.835 137 S CB -0.143 63.009 63.200 -0.080 0.000 0.798 137 S HN 0.864 nan 8.310 nan 0.000 0.495 138 S N 2.304 117.895 115.700 -0.182 0.000 2.341 138 S HA 0.245 4.716 4.470 0.001 0.000 0.216 138 S C 0.908 175.435 174.600 -0.121 0.000 1.034 138 S CA -0.023 58.055 58.200 -0.203 0.000 0.964 138 S CB -1.026 62.079 63.200 -0.158 0.000 0.882 138 S HN 0.306 nan 8.310 nan 0.000 0.469 139 L N 1.867 123.089 121.223 -0.002 0.000 2.473 139 L HA 0.070 4.410 4.340 0.001 0.000 0.280 139 L C 0.409 177.318 176.870 0.064 0.000 1.266 139 L CA 0.174 55.046 54.840 0.052 0.000 0.824 139 L CB -0.037 42.092 42.059 0.117 0.000 1.091 139 L HN 0.450 nan 8.230 nan 0.000 0.534 140 Q N 1.323 121.177 119.800 0.090 0.000 2.390 140 Q HA 0.200 4.540 4.340 0.001 0.000 0.249 140 Q C 0.769 176.863 176.000 0.157 0.000 0.996 140 Q CA -0.551 55.323 55.803 0.118 0.000 0.899 140 Q CB 1.494 30.278 28.738 0.077 0.000 1.216 140 Q HN 0.474 nan 8.270 nan 0.000 0.465 141 I N 1.614 122.330 120.570 0.243 0.000 2.623 141 I HA -0.257 3.914 4.170 0.001 0.000 0.261 141 I C 1.585 177.810 176.117 0.180 0.000 1.204 141 I CA 1.455 62.919 61.300 0.273 0.000 1.444 141 I CB -0.932 37.231 38.000 0.272 0.000 1.094 141 I HN 0.614 nan 8.210 nan 0.000 0.451 142 T N -0.056 114.562 114.554 0.107 0.000 2.851 142 T HA -0.052 4.299 4.350 0.001 0.000 0.262 142 T C 2.079 176.757 174.700 -0.037 0.000 1.043 142 T CA 1.366 63.489 62.100 0.039 0.000 1.140 142 T CB -0.003 68.891 68.868 0.043 0.000 0.872 142 T HN 0.274 nan 8.240 nan 0.000 0.446 143 S N 1.131 116.817 115.700 -0.023 0.000 2.436 143 S HA 0.184 4.655 4.470 0.001 0.000 0.228 143 S C 1.961 176.483 174.600 -0.130 0.000 1.014 143 S CA 0.440 58.607 58.200 -0.053 0.000 0.950 143 S CB -0.268 62.927 63.200 -0.008 0.000 0.784 143 S HN 0.331 nan 8.310 nan 0.000 0.504 144 L N 1.085 122.203 121.223 -0.174 0.000 2.044 144 L HA -0.029 4.311 4.340 0.001 0.000 0.205 144 L C 2.818 179.078 176.870 -1.017 0.000 1.075 144 L CA 1.127 55.747 54.840 -0.367 0.000 0.747 144 L CB -0.770 41.199 42.059 -0.150 0.000 0.903 144 L HN 0.315 nan 8.230 nan 0.000 0.435 145 A N 0.184 122.261 122.820 -1.237 0.000 1.986 145 A HA -0.222 4.099 4.320 0.001 0.000 0.220 145 A C 1.965 179.190 177.584 -0.598 0.000 1.171 145 A CA 1.835 53.063 52.037 -1.347 0.000 0.640 145 A CB -0.533 18.258 19.000 -0.349 0.000 0.811 145 A HN 0.468 nan 8.150 nan 0.000 0.451 146 N N -0.122 118.361 118.700 -0.362 0.000 2.416 146 N HA 0.033 4.773 4.740 0.001 0.000 0.177 146 N C 1.734 177.160 175.510 -0.140 0.000 1.036 146 N CA 1.021 53.960 53.050 -0.185 0.000 0.901 146 N CB -0.286 38.136 38.487 -0.109 0.000 0.976 146 N HN 0.473 nan 8.380 nan 0.000 0.444 147 A N 0.620 123.342 122.820 -0.165 0.000 2.070 147 A HA -0.068 4.252 4.320 0.001 0.000 0.220 147 A C 1.564 179.145 177.584 -0.006 0.000 1.159 147 A CA 1.393 53.401 52.037 -0.048 0.000 0.656 147 A CB -0.492 18.515 19.000 0.011 0.000 0.800 147 A HN 0.437 nan 8.150 nan 0.000 0.453 148 T N -4.296 110.220 114.554 -0.063 0.000 2.876 148 T HA 0.450 4.801 4.350 0.001 0.000 0.277 148 T C 0.584 175.270 174.700 -0.022 0.000 0.997 148 T CA 0.423 62.538 62.100 0.025 0.000 0.966 148 T CB 1.276 70.203 68.868 0.099 0.000 1.312 148 T HN 0.379 nan 8.240 nan 0.000 0.598 149 T N -2.687 111.864 114.554 -0.005 0.000 3.200 149 T HA 0.334 4.684 4.350 0.001 0.000 0.284 149 T C 0.739 175.416 174.700 -0.038 0.000 1.009 149 T CA -0.570 61.517 62.100 -0.021 0.000 0.907 149 T CB -0.237 68.626 68.868 -0.008 0.000 1.120 149 T HN 0.637 nan 8.240 nan 0.000 0.534 150 R N 0.674 121.140 120.500 -0.056 0.000 2.791 150 R HA 0.300 4.641 4.340 0.001 0.000 0.357 150 R C 1.021 177.303 176.300 -0.031 0.000 1.173 150 R CA -0.120 55.926 56.100 -0.090 0.000 1.060 150 R CB 0.024 30.181 30.300 -0.237 0.000 1.406 150 R HN 0.203 nan 8.270 nan 0.000 0.580 151 Q N 0.635 120.417 119.800 -0.030 0.000 2.077 151 Q HA -0.236 4.104 4.340 0.001 0.000 0.206 151 Q C 1.434 177.465 176.000 0.051 0.000 0.989 151 Q CA 2.393 58.194 55.803 -0.004 0.000 0.853 151 Q CB -0.005 28.715 28.738 -0.032 0.000 0.907 151 Q HN 0.506 nan 8.270 nan 0.000 0.418 152 D N -0.342 120.069 120.400 0.019 0.000 2.269 152 D HA -0.161 4.480 4.640 0.001 0.000 0.208 152 D C 0.867 177.178 176.300 0.018 0.000 0.963 152 D CA 0.865 54.877 54.000 0.020 0.000 0.864 152 D CB -0.161 40.641 40.800 0.004 0.000 0.936 152 D HN 0.162 nan 8.370 nan 0.000 0.505 153 R N -1.102 119.400 120.500 0.004 0.000 2.480 153 R HA 0.220 4.560 4.340 0.001 0.000 0.277 153 R C -0.579 175.710 176.300 -0.018 0.000 1.008 153 R CA -0.363 55.716 56.100 -0.035 0.000 1.090 153 R CB -0.113 30.128 30.300 -0.098 0.000 1.234 153 R HN 0.052 nan 8.270 nan 0.000 0.549 154 F N 0.774 120.666 119.950 -0.096 0.000 2.359 154 F HA 0.483 5.012 4.527 0.003 0.000 0.369 154 F C 0.054 175.816 175.800 -0.064 0.000 1.084 154 F CA -0.828 57.119 58.000 -0.087 0.000 1.096 154 F CB 0.485 39.419 39.000 -0.111 0.000 1.335 154 F HN -0.034 nan 8.300 nan 0.000 0.457 155 A N 3.092 125.771 122.820 -0.235 0.000 3.888 155 A HA 0.981 5.301 4.320 0.001 0.000 0.158 155 A C -0.018 177.408 177.584 -0.264 0.000 1.485 155 A CA -0.235 51.717 52.037 -0.141 0.000 1.261 155 A CB -0.014 18.921 19.000 -0.108 0.000 1.670 155 A HN 0.899 nan 8.150 nan 0.000 0.661 156 G N -1.125 107.557 108.800 -0.197 0.000 2.750 156 G HA2 0.521 4.481 3.960 0.001 0.000 0.298 156 G HA3 0.521 4.481 3.960 0.001 0.000 0.298 156 G C -1.693 173.120 174.900 -0.145 0.000 1.412 156 G CA -0.497 44.493 45.100 -0.183 0.000 1.078 156 G HN 0.512 nan 8.290 nan 0.000 0.573 157 L N 3.178 124.377 121.223 -0.040 0.000 2.313 157 L HA 0.347 4.688 4.340 0.001 0.000 0.273 157 L C 0.232 177.129 176.870 0.045 0.000 1.028 157 L CA -0.753 54.071 54.840 -0.027 0.000 0.871 157 L CB 1.047 43.196 42.059 0.151 0.000 1.242 157 L HN 0.702 nan 8.230 nan 0.000 0.434 158 H N 3.748 122.663 119.070 -0.258 0.000 2.864 158 H HA 0.251 4.807 4.556 0.001 0.000 0.281 158 H C -0.850 174.184 175.328 -0.492 0.000 1.093 158 H CA -0.530 55.367 56.048 -0.251 0.000 1.453 158 H CB 0.498 30.108 29.762 -0.253 0.000 1.462 158 H HN 0.296 nan 8.280 nan 0.000 0.480 159 F N 4.180 123.871 119.950 -0.432 0.000 2.461 159 F HA 0.378 4.905 4.527 -0.001 0.000 0.332 159 F C -0.475 174.727 175.800 -0.995 0.000 1.073 159 F CA -0.662 57.049 58.000 -0.482 0.000 1.017 159 F CB 0.852 39.760 39.000 -0.154 0.000 1.301 159 F HN 0.381 nan 8.300 nan 0.000 0.492 160 F N 0.166 120.173 119.950 0.096 0.000 2.547 160 F HA 0.300 4.826 4.527 -0.001 0.000 0.316 160 F C -0.239 175.599 175.800 0.063 0.000 1.121 160 F CA -1.140 56.874 58.000 0.024 0.000 0.911 160 F CB 1.415 40.390 39.000 -0.042 0.000 1.179 160 F HN 0.292 nan 8.300 nan 0.000 0.443 161 N N 4.526 123.327 118.700 0.168 0.000 2.497 161 N HA 0.274 5.015 4.740 0.001 0.000 0.271 161 N C -2.581 172.997 175.510 0.115 0.000 1.142 161 N CA -1.289 51.817 53.050 0.094 0.000 0.965 161 N CB 0.694 39.186 38.487 0.008 0.000 1.077 161 N HN 0.244 nan 8.380 nan 0.000 0.462 162 P HA 0.039 nan 4.420 nan 0.000 0.281 162 P C 0.790 178.160 177.300 0.116 0.000 1.286 162 P CA -0.347 62.815 63.100 0.103 0.000 0.772 162 P CB 1.179 32.950 31.700 0.118 0.000 0.862 163 V N 5.871 125.841 119.914 0.094 0.000 2.250 163 V HA -0.222 3.898 4.120 0.001 0.000 0.253 163 V C -0.477 175.688 176.094 0.118 0.000 1.065 163 V CA 2.411 64.780 62.300 0.115 0.000 1.039 163 V CB -2.373 29.468 31.823 0.030 0.000 0.647 163 V HN 0.544 nan 8.190 nan 0.000 0.446 164 P HA -0.081 nan 4.420 nan 0.000 0.225 164 P C 1.439 178.792 177.300 0.089 0.000 1.148 164 P CA 1.256 64.407 63.100 0.084 0.000 0.779 164 P CB -0.022 31.724 31.700 0.077 0.000 0.780 165 L N -3.449 117.833 121.223 0.097 0.000 2.575 165 L HA 0.176 4.517 4.340 0.001 0.000 0.228 165 L C 0.741 177.667 176.870 0.094 0.000 1.075 165 L CA 0.046 54.939 54.840 0.089 0.000 0.867 165 L CB -0.240 41.873 42.059 0.090 0.000 1.097 165 L HN -0.070 nan 8.230 nan 0.000 0.485 166 M N 0.759 120.434 119.600 0.125 0.000 2.120 166 M HA 0.155 4.635 4.480 0.001 0.000 0.354 166 M C 0.622 176.992 176.300 0.116 0.000 1.287 166 M CA 0.369 55.742 55.300 0.123 0.000 1.103 166 M CB 0.885 33.604 32.600 0.199 0.000 1.623 166 M HN -0.008 nan 8.290 nan 0.000 0.471 167 K N 1.473 121.913 120.400 0.065 0.000 2.444 167 K HA 0.128 4.449 4.320 0.001 0.000 0.193 167 K C 0.031 176.657 176.600 0.045 0.000 1.024 167 K CA 0.036 56.360 56.287 0.061 0.000 1.077 167 K CB 0.128 32.659 32.500 0.053 0.000 0.833 167 K HN 0.392 nan 8.250 nan 0.000 0.517 168 L N 1.110 122.346 121.223 0.022 0.000 2.309 168 L HA 0.297 4.638 4.340 0.001 0.000 0.282 168 L C -0.724 176.212 176.870 0.110 0.000 1.036 168 L CA -0.823 54.001 54.840 -0.026 0.000 0.806 168 L CB 1.602 43.526 42.059 -0.225 0.000 1.220 168 L HN -0.093 nan 8.230 nan 0.000 0.429 169 V N 1.389 121.296 119.914 -0.011 0.000 2.638 169 V HA 0.624 4.744 4.120 0.001 0.000 0.306 169 V C -0.631 175.410 176.094 -0.088 0.000 1.052 169 V CA -0.675 61.508 62.300 -0.195 0.000 0.885 169 V CB 1.590 33.125 31.823 -0.480 0.000 0.999 169 V HN 0.822 nan 8.190 nan 0.000 0.424 170 E N 3.352 123.524 120.200 -0.046 0.000 2.035 170 E HA 0.415 4.765 4.350 0.001 0.000 0.271 170 E C -0.900 175.608 176.600 -0.153 0.000 0.953 170 E CA -0.618 55.779 56.400 -0.005 0.000 0.777 170 E CB 2.104 31.932 29.700 0.213 0.000 1.104 170 E HN 0.670 nan 8.360 nan 0.000 0.408 171 V N 4.610 124.438 119.914 -0.143 0.000 2.338 171 V HA 0.060 4.181 4.120 0.001 0.000 0.255 171 V C 0.327 176.323 176.094 -0.164 0.000 1.082 171 V CA -0.420 61.792 62.300 -0.147 0.000 0.951 171 V CB 0.380 32.152 31.823 -0.085 0.000 1.102 171 V HN 0.377 nan 8.190 nan 0.000 0.489 172 V N 6.130 125.889 119.914 -0.259 0.000 2.567 172 V HA 0.467 4.587 4.120 0.001 0.000 0.289 172 V C 0.230 176.250 176.094 -0.122 0.000 1.049 172 V CA -0.631 61.512 62.300 -0.261 0.000 0.969 172 V CB 1.578 33.073 31.823 -0.547 0.000 0.995 172 V HN 1.002 nan 8.190 nan 0.000 0.471 173 K N 1.494 121.863 120.400 -0.050 0.000 2.375 173 K HA 0.740 5.060 4.320 0.001 0.000 0.249 173 K C -0.475 176.147 176.600 0.036 0.000 0.942 173 K CA -0.630 55.654 56.287 -0.005 0.000 0.806 173 K CB 2.037 34.534 32.500 -0.004 0.000 1.227 173 K HN 0.651 nan 8.250 nan 0.000 0.430 174 T N -1.161 113.430 114.554 0.061 0.000 2.918 174 T HA 0.268 4.618 4.350 0.001 0.000 0.283 174 T C -2.004 172.723 174.700 0.045 0.000 1.001 174 T CA -2.059 60.083 62.100 0.070 0.000 1.041 174 T CB 1.220 70.145 68.868 0.095 0.000 1.028 174 T HN 0.371 nan 8.240 nan 0.000 0.511 175 P HA 0.067 nan 4.420 nan 0.000 0.231 175 P C 0.966 178.278 177.300 0.020 0.000 1.158 175 P CA 0.902 64.017 63.100 0.025 0.000 0.763 175 P CB -0.091 31.621 31.700 0.021 0.000 0.805 176 M N -3.009 116.606 119.600 0.025 0.000 2.534 176 M HA 0.049 4.529 4.480 0.001 0.000 0.263 176 M C 0.418 176.733 176.300 0.025 0.000 1.152 176 M CA 0.505 55.817 55.300 0.020 0.000 1.145 176 M CB -0.512 32.098 32.600 0.017 0.000 1.333 176 M HN -0.306 nan 8.290 nan 0.000 0.477 177 T N 2.579 117.154 114.554 0.035 0.000 2.778 177 T HA 0.063 4.414 4.350 0.001 0.000 0.282 177 T C 0.601 175.310 174.700 0.015 0.000 0.983 177 T CA -0.183 61.934 62.100 0.029 0.000 1.193 177 T CB -0.214 68.669 68.868 0.025 0.000 0.938 177 T HN 0.421 nan 8.240 nan 0.000 0.523 178 S N 2.870 118.577 115.700 0.011 0.000 2.579 178 S HA 0.082 4.553 4.470 0.001 0.000 0.275 178 S C 1.256 175.860 174.600 0.007 0.000 1.345 178 S CA -0.793 57.412 58.200 0.008 0.000 1.031 178 S CB 0.930 64.134 63.200 0.006 0.000 0.892 178 S HN 0.641 nan 8.310 nan 0.000 0.529 179 Q N 1.148 120.953 119.800 0.008 0.000 2.364 179 Q HA -0.039 4.302 4.340 0.001 0.000 0.207 179 Q C 1.909 177.916 176.000 0.011 0.000 0.970 179 Q CA 1.647 57.456 55.803 0.009 0.000 0.888 179 Q CB -0.270 28.474 28.738 0.010 0.000 0.951 179 Q HN 0.863 nan 8.270 nan 0.000 0.469 180 K N -1.202 119.205 120.400 0.011 0.000 2.097 180 K HA -0.095 4.226 4.320 0.001 0.000 0.205 180 K C 1.600 178.208 176.600 0.014 0.000 1.050 180 K CA 1.613 57.909 56.287 0.015 0.000 0.938 180 K CB -0.040 32.468 32.500 0.014 0.000 0.718 180 K HN 0.205 nan 8.250 nan 0.000 0.442 181 T N 2.064 116.622 114.554 0.006 0.000 2.701 181 T HA -0.071 4.279 4.350 0.001 0.000 0.263 181 T C 1.832 176.532 174.700 -0.000 0.000 1.040 181 T CA 1.289 63.387 62.100 -0.003 0.000 1.147 181 T CB -0.160 68.700 68.868 -0.014 0.000 0.865 181 T HN 0.140 nan 8.240 nan 0.000 0.426 182 L N 0.918 122.142 121.223 0.002 0.000 2.013 182 L HA -0.173 4.168 4.340 0.001 0.000 0.212 182 L C 2.756 179.637 176.870 0.019 0.000 1.073 182 L CA 1.682 56.524 54.840 0.004 0.000 0.753 182 L CB -0.734 41.327 42.059 0.003 0.000 0.890 182 L HN 0.389 nan 8.230 nan 0.000 0.432 183 E N -0.582 119.632 120.200 0.023 0.000 2.110 183 E HA -0.221 4.130 4.350 0.001 0.000 0.193 183 E C 2.316 178.946 176.600 0.051 0.000 0.988 183 E CA 1.401 57.821 56.400 0.034 0.000 0.804 183 E CB -0.162 29.556 29.700 0.030 0.000 0.745 183 E HN 0.316 nan 8.360 nan 0.000 0.458 184 S N 0.524 116.252 115.700 0.046 0.000 2.399 184 S HA -0.078 4.392 4.470 0.001 0.000 0.231 184 S C 1.908 176.564 174.600 0.094 0.000 1.022 184 S CA 0.706 58.943 58.200 0.061 0.000 0.983 184 S CB -0.023 63.198 63.200 0.035 0.000 0.803 184 S HN 0.172 nan 8.310 nan 0.000 0.480 185 L N 0.506 121.775 121.223 0.077 0.000 2.270 185 L HA 0.097 4.437 4.340 0.001 0.000 0.210 185 L C 2.191 179.146 176.870 0.141 0.000 1.104 185 L CA 0.423 55.336 54.840 0.121 0.000 0.804 185 L CB -0.266 41.822 42.059 0.049 0.000 0.937 185 L HN 0.204 nan 8.230 nan 0.000 0.450 186 V N -0.596 119.370 119.914 0.087 0.000 2.719 186 V HA -0.170 3.951 4.120 0.001 0.000 0.252 186 V C 1.817 177.959 176.094 0.079 0.000 1.065 186 V CA 1.374 63.713 62.300 0.065 0.000 1.086 186 V CB -0.340 31.509 31.823 0.044 0.000 0.700 186 V HN 0.395 nan 8.190 nan 0.000 0.467 187 D N -0.596 119.870 120.400 0.110 0.000 2.249 187 D HA -0.077 4.564 4.640 0.001 0.000 0.205 187 D C 1.849 178.248 176.300 0.166 0.000 0.962 187 D CA 0.828 54.897 54.000 0.114 0.000 0.860 187 D CB 0.058 40.928 40.800 0.117 0.000 0.955 187 D HN 0.459 nan 8.370 nan 0.000 0.505 188 F N 2.095 122.078 119.950 0.055 0.000 2.128 188 F HA -0.120 4.406 4.527 -0.001 0.000 0.295 188 F C 2.362 178.192 175.800 0.051 0.000 1.100 188 F CA 1.015 59.053 58.000 0.063 0.000 1.260 188 F CB -0.289 38.733 39.000 0.037 0.000 1.009 188 F HN -0.205 nan 8.300 nan 0.000 0.476 189 S N 0.607 116.271 115.700 -0.060 0.000 2.370 189 S HA -0.221 4.249 4.470 0.001 0.000 0.226 189 S C 1.927 176.453 174.600 -0.124 0.000 1.033 189 S CA 1.616 59.726 58.200 -0.150 0.000 1.011 189 S CB -0.402 62.759 63.200 -0.065 0.000 0.852 189 S HN 0.398 nan 8.310 nan 0.000 0.457 190 K N 0.489 120.860 120.400 -0.049 0.000 2.148 190 K HA -0.003 4.318 4.320 0.001 0.000 0.204 190 K C 2.074 178.655 176.600 -0.032 0.000 1.050 190 K CA 1.340 57.609 56.287 -0.029 0.000 0.942 190 K CB -0.302 32.194 32.500 -0.006 0.000 0.724 190 K HN 0.270 nan 8.250 nan 0.000 0.446 191 T N 1.662 116.194 114.554 -0.037 0.000 2.985 191 T HA 0.033 4.383 4.350 0.001 0.000 0.266 191 T C 1.530 176.212 174.700 -0.030 0.000 1.076 191 T CA 0.620 62.733 62.100 0.020 0.000 1.135 191 T CB 0.038 69.002 68.868 0.160 0.000 0.890 191 T HN 0.119 nan 8.240 nan 0.000 0.480 192 L N 0.708 121.806 121.223 -0.207 0.000 2.622 192 L HA 0.190 4.531 4.340 0.001 0.000 0.233 192 L C 1.798 178.636 176.870 -0.053 0.000 1.156 192 L CA 0.301 55.023 54.840 -0.197 0.000 0.866 192 L CB -0.731 41.152 42.059 -0.293 0.000 0.980 192 L HN 0.446 nan 8.230 nan 0.000 0.448 193 G N 0.247 109.028 108.800 -0.032 0.000 2.176 193 G HA2 -0.231 3.729 3.960 0.001 0.000 0.252 193 G HA3 -0.231 3.729 3.960 0.001 0.000 0.252 193 G C 0.054 174.958 174.900 0.006 0.000 1.024 193 G CA 0.001 45.099 45.100 -0.004 0.000 0.755 193 G HN 0.190 nan 8.290 nan 0.000 0.507 194 K N -0.075 120.319 120.400 -0.010 0.000 2.203 194 K HA 0.444 4.765 4.320 0.001 0.000 0.251 194 K C -0.484 176.150 176.600 0.058 0.000 0.944 194 K CA -0.868 55.430 56.287 0.018 0.000 0.829 194 K CB 1.528 34.017 32.500 -0.019 0.000 1.125 194 K HN 0.478 nan 8.250 nan 0.000 0.430 195 H N 4.146 123.191 119.070 -0.041 0.000 2.685 195 H HA 0.240 4.803 4.556 0.011 0.000 0.286 195 H C -2.079 173.220 175.328 -0.048 0.000 1.102 195 H CA -1.953 54.071 56.048 -0.039 0.000 1.254 195 H CB 0.999 30.742 29.762 -0.031 0.000 1.397 195 H HN 0.212 nan 8.280 nan 0.000 0.473 196 P HA 0.017 nan 4.420 nan 0.000 0.275 196 P C -0.889 176.425 177.300 0.023 0.000 1.227 196 P CA -0.264 62.869 63.100 0.053 0.000 0.781 196 P CB 1.980 33.707 31.700 0.045 0.000 0.906 197 V N -0.779 119.105 119.914 -0.050 0.000 2.733 197 V HA 0.509 4.629 4.120 0.001 0.000 0.306 197 V C -0.124 175.949 176.094 -0.034 0.000 1.084 197 V CA -0.878 61.388 62.300 -0.058 0.000 0.905 197 V CB 1.348 33.101 31.823 -0.117 0.000 1.010 197 V HN 0.585 nan 8.190 nan 0.000 0.424 198 S N 2.955 118.644 115.700 -0.018 0.000 2.592 198 S HA 0.731 5.201 4.470 0.001 0.000 0.271 198 S C -0.276 174.319 174.600 -0.008 0.000 1.326 198 S CA 0.245 58.435 58.200 -0.017 0.000 1.024 198 S CB 0.795 63.992 63.200 -0.005 0.000 0.921 198 S HN 1.792 nan 8.310 nan 0.000 0.527 199 C N 4.052 123.343 119.300 -0.014 0.000 3.307 199 C HA 0.563 5.023 4.460 0.001 0.000 0.333 199 C C -1.180 173.820 174.990 0.016 0.000 1.291 199 C CA -0.833 58.194 59.018 0.015 0.000 1.273 199 C CB 0.807 28.570 27.740 0.039 0.000 1.580 199 C HN 1.038 nan 8.230 nan 0.000 0.481 200 K N 1.365 121.803 120.400 0.063 0.000 2.132 200 K HA 0.311 4.631 4.320 0.001 0.000 0.241 200 K C -0.512 176.186 176.600 0.162 0.000 1.000 200 K CA -0.406 55.928 56.287 0.078 0.000 0.911 200 K CB 0.648 33.188 32.500 0.067 0.000 1.093 200 K HN 0.682 nan 8.250 nan 0.000 0.460 201 D N 2.147 122.649 120.400 0.169 0.000 2.597 201 D HA -0.020 4.620 4.640 0.001 0.000 0.228 201 D C -0.783 175.649 176.300 0.219 0.000 1.120 201 D CA 0.108 54.275 54.000 0.277 0.000 1.083 201 D CB -0.556 40.368 40.800 0.206 0.000 1.116 201 D HN 0.445 nan 8.370 nan 0.000 0.487 202 T N 0.008 114.708 114.554 0.243 0.000 2.940 202 T HA 0.592 4.942 4.350 0.001 0.000 0.288 202 T C -2.550 172.168 174.700 0.030 0.000 1.033 202 T CA -2.045 60.116 62.100 0.103 0.000 1.033 202 T CB 1.786 70.694 68.868 0.067 0.000 1.079 202 T HN 0.016 nan 8.240 nan 0.000 0.496 203 P HA 0.104 nan 4.420 nan 0.000 0.266 203 P C 1.216 178.492 177.300 -0.041 0.000 1.186 203 P CA 0.941 64.025 63.100 -0.026 0.000 0.767 203 P CB 0.004 31.509 31.700 -0.324 0.000 0.820 204 G N 1.809 110.741 108.800 0.220 0.000 2.216 204 G HA2 -0.371 3.589 3.960 0.001 0.000 0.269 204 G HA3 -0.371 3.589 3.960 0.001 0.000 0.269 204 G C 0.540 175.525 174.900 0.141 0.000 0.981 204 G CA 0.690 45.961 45.100 0.285 0.000 0.658 204 G HN 0.445 nan 8.290 nan 0.000 0.539 205 F N -2.005 118.041 119.950 0.160 0.000 2.426 205 F HA -0.327 4.202 4.527 0.003 0.000 0.283 205 F C 2.277 178.155 175.800 0.129 0.000 1.467 205 F CA 1.706 59.786 58.000 0.134 0.000 1.793 205 F CB -1.736 37.369 39.000 0.174 0.000 1.994 205 F HN 0.160 nan 8.300 nan 0.000 0.187 206 I N -1.921 118.901 120.570 0.420 0.000 3.136 206 I HA -0.017 4.154 4.170 0.001 0.000 0.262 206 I C 1.776 178.020 176.117 0.212 0.000 1.132 206 I CA 0.672 62.110 61.300 0.230 0.000 1.450 206 I CB -0.465 37.626 38.000 0.152 0.000 1.315 206 I HN 0.262 nan 8.210 nan 0.000 0.460 207 V N 2.773 122.855 119.914 0.280 0.000 2.231 207 V HA -0.278 3.842 4.120 0.001 0.000 0.239 207 V C 1.921 178.169 176.094 0.256 0.000 1.035 207 V CA 2.421 64.844 62.300 0.204 0.000 0.989 207 V CB -1.019 30.877 31.823 0.121 0.000 0.636 207 V HN 0.531 nan 8.190 nan 0.000 0.457 208 N N 0.808 119.739 118.700 0.385 0.000 2.609 208 N HA -0.166 4.574 4.740 0.001 0.000 0.190 208 N C 1.676 177.425 175.510 0.399 0.000 1.157 208 N CA 0.793 54.057 53.050 0.356 0.000 0.918 208 N CB -0.458 38.244 38.487 0.357 0.000 0.978 208 N HN 0.421 nan 8.380 nan 0.000 0.448 209 R N 1.438 122.122 120.500 0.306 0.000 2.075 209 R HA 0.085 4.426 4.340 0.001 0.000 0.232 209 R C 1.770 178.102 176.300 0.054 0.000 1.126 209 R CA 1.126 57.294 56.100 0.113 0.000 0.963 209 R CB -0.399 29.931 30.300 0.050 0.000 0.858 209 R HN 0.254 nan 8.270 nan 0.000 0.435 210 L N -0.337 120.954 121.223 0.113 0.000 2.513 210 L HA 0.201 4.542 4.340 0.001 0.000 0.222 210 L C 1.925 178.892 176.870 0.162 0.000 1.096 210 L CA -0.022 54.875 54.840 0.095 0.000 0.857 210 L CB -0.041 42.055 42.059 0.062 0.000 1.026 210 L HN 0.180 nan 8.230 nan 0.000 0.469 211 L N -0.875 120.471 121.223 0.206 0.000 2.071 211 L HA -0.048 4.292 4.340 0.001 0.000 0.201 211 L C 2.358 179.366 176.870 0.230 0.000 1.076 211 L CA 1.125 56.118 54.840 0.255 0.000 0.755 211 L CB -0.071 42.116 42.059 0.214 0.000 0.915 211 L HN -0.122 nan 8.230 nan 0.000 0.445 212 V N 0.683 120.720 119.914 0.205 0.000 2.231 212 V HA -0.227 3.893 4.120 0.001 0.000 0.248 212 V C -0.097 176.066 176.094 0.114 0.000 1.054 212 V CA 2.504 64.889 62.300 0.141 0.000 1.015 212 V CB -2.109 29.843 31.823 0.214 0.000 0.638 212 V HN 0.361 nan 8.190 nan 0.000 0.444 213 P HA -0.217 nan 4.420 nan 0.000 0.217 213 P C 1.591 178.965 177.300 0.124 0.000 1.148 213 P CA 1.717 64.899 63.100 0.136 0.000 0.828 213 P CB -0.177 31.587 31.700 0.107 0.000 0.783 214 Y N 0.952 121.279 120.300 0.046 0.000 2.049 214 Y HA -0.191 4.359 4.550 0.000 0.000 0.277 214 Y C 1.779 177.687 175.900 0.013 0.000 1.143 214 Y CA 1.326 59.445 58.100 0.032 0.000 1.115 214 Y CB -1.553 36.928 38.460 0.034 0.000 0.975 214 Y HN -0.201 nan 8.280 nan 0.000 0.487 215 L N 0.365 121.171 121.223 -0.695 0.000 2.450 215 L HA -0.220 4.121 4.340 0.001 0.000 0.225 215 L C 1.594 178.205 176.870 -0.432 0.000 1.145 215 L CA 0.629 54.988 54.840 -0.802 0.000 0.801 215 L CB -0.517 41.207 42.059 -0.558 0.000 0.924 215 L HN 0.368 nan 8.230 nan 0.000 0.447 216 I N -1.893 118.555 120.570 -0.204 0.000 4.035 216 I HA 0.010 4.181 4.170 0.001 0.000 0.321 216 I C 2.206 178.310 176.117 -0.021 0.000 1.289 216 I CA 0.515 61.746 61.300 -0.115 0.000 1.236 216 I CB -0.413 37.556 38.000 -0.051 0.000 1.076 216 I HN 0.156 nan 8.210 nan 0.000 0.418 217 E N 1.443 121.665 120.200 0.037 0.000 2.230 217 E HA 0.069 4.419 4.350 0.001 0.000 0.192 217 E C 2.175 178.858 176.600 0.137 0.000 0.987 217 E CA 0.841 57.298 56.400 0.094 0.000 0.841 217 E CB 0.452 30.229 29.700 0.128 0.000 0.783 217 E HN 0.354 nan 8.360 nan 0.000 0.481 218 A N 0.887 123.785 122.820 0.129 0.000 1.845 218 A HA -0.146 4.174 4.320 0.001 0.000 0.215 218 A C 2.504 180.327 177.584 0.398 0.000 1.195 218 A CA 1.620 53.813 52.037 0.261 0.000 0.616 218 A CB -0.933 18.148 19.000 0.134 0.000 0.832 218 A HN 0.104 nan 8.150 nan 0.000 0.443 219 V N 0.427 120.353 119.914 0.021 0.000 2.217 219 V HA -0.404 3.716 4.120 0.001 0.000 0.248 219 V C 2.569 178.897 176.094 0.389 0.000 1.050 219 V CA 2.631 65.050 62.300 0.198 0.000 1.007 219 V CB -1.196 30.547 31.823 -0.133 0.000 0.639 219 V HN 0.615 nan 8.190 nan 0.000 0.452 220 R N -0.283 120.320 120.500 0.171 0.000 2.168 220 R HA -0.279 4.062 4.340 0.001 0.000 0.242 220 R C 2.393 178.773 176.300 0.133 0.000 1.123 220 R CA 2.399 58.571 56.100 0.119 0.000 0.928 220 R CB -1.048 29.293 30.300 0.069 0.000 0.873 220 R HN 0.509 nan 8.270 nan 0.000 0.434 221 L N 0.274 121.592 121.223 0.158 0.000 2.064 221 L HA -0.269 4.071 4.340 0.001 0.000 0.216 221 L C 2.282 179.235 176.870 0.139 0.000 1.077 221 L CA 1.701 56.626 54.840 0.142 0.000 0.766 221 L CB -0.377 41.787 42.059 0.176 0.000 0.890 221 L HN 0.316 nan 8.230 nan 0.000 0.435 222 Y N 1.367 121.769 120.300 0.169 0.000 2.716 222 Y HA -0.036 4.515 4.550 0.001 0.000 0.302 222 Y C 0.756 176.692 175.900 0.061 0.000 1.160 222 Y CA 0.351 58.504 58.100 0.088 0.000 1.362 222 Y CB -0.269 38.253 38.460 0.103 0.000 0.988 222 Y HN 0.405 nan 8.280 nan 0.000 0.546 230 E N 1.475 121.595 120.200 -0.134 0.000 2.060 230 E HA -0.052 4.298 4.350 0.001 0.000 0.189 230 E C 1.101 177.679 176.600 -0.036 0.000 0.974 230 E CA 1.403 57.763 56.400 -0.067 0.000 0.808 230 E CB 0.070 29.746 29.700 -0.040 0.000 0.768 230 E HN 0.154 nan 8.360 nan 0.000 0.453 231 D N -0.134 120.251 120.400 -0.024 0.000 2.323 231 D HA 0.097 4.738 4.640 0.001 0.000 0.218 231 D C 2.044 178.357 176.300 0.022 0.000 0.973 231 D CA 0.238 54.239 54.000 0.002 0.000 0.890 231 D CB -0.029 40.777 40.800 0.010 0.000 1.011 231 D HN 0.118 nan 8.370 nan 0.000 0.499 232 I N 1.780 122.366 120.570 0.026 0.000 2.074 232 I HA -0.326 3.845 4.170 0.001 0.000 0.238 232 I C 1.816 177.992 176.117 0.098 0.000 1.037 232 I CA 1.479 62.830 61.300 0.085 0.000 1.301 232 I CB -0.624 37.451 38.000 0.126 0.000 1.016 232 I HN -0.136 nan 8.210 nan 0.000 0.400 233 D N 0.652 121.099 120.400 0.078 0.000 2.133 233 D HA -0.168 4.472 4.640 0.001 0.000 0.195 233 D C 2.237 178.571 176.300 0.057 0.000 0.997 233 D CA 1.980 56.032 54.000 0.086 0.000 0.840 233 D CB -0.637 40.194 40.800 0.051 0.000 0.947 233 D HN 0.383 nan 8.370 nan 0.000 0.452 234 T N 0.567 115.140 114.554 0.032 0.000 2.668 234 T HA -0.095 4.256 4.350 0.001 0.000 0.262 234 T C 2.031 176.748 174.700 0.029 0.000 1.045 234 T CA 1.759 63.873 62.100 0.023 0.000 1.152 234 T CB -0.433 68.442 68.868 0.011 0.000 0.864 234 T HN 0.219 nan 8.240 nan 0.000 0.419 235 A N 1.814 124.654 122.820 0.035 0.000 1.903 235 A HA -0.191 4.130 4.320 0.001 0.000 0.219 235 A C 2.234 179.840 177.584 0.038 0.000 1.191 235 A CA 1.866 53.924 52.037 0.035 0.000 0.638 235 A CB -0.706 18.320 19.000 0.044 0.000 0.823 235 A HN 0.305 nan 8.150 nan 0.000 0.451 236 M N 0.052 119.688 119.600 0.060 0.000 2.200 236 M HA -0.138 4.343 4.480 0.001 0.000 0.261 236 M C 1.969 178.291 176.300 0.036 0.000 1.074 236 M CA 1.846 57.182 55.300 0.060 0.000 1.098 236 M CB -1.382 31.291 32.600 0.122 0.000 1.268 236 M HN 0.390 nan 8.290 nan 0.000 0.432 237 K N -0.142 120.283 120.400 0.041 0.000 2.160 237 K HA -0.153 4.167 4.320 0.001 0.000 0.206 237 K C 2.072 178.679 176.600 0.013 0.000 1.047 237 K CA 1.191 57.492 56.287 0.023 0.000 0.930 237 K CB -0.383 32.130 32.500 0.021 0.000 0.720 237 K HN 0.363 nan 8.250 nan 0.000 0.450 238 L N -0.775 120.457 121.223 0.014 0.000 2.189 238 L HA 0.025 4.366 4.340 0.001 0.000 0.199 238 L C 2.612 179.485 176.870 0.005 0.000 1.074 238 L CA 1.007 55.852 54.840 0.008 0.000 0.783 238 L CB -0.724 41.340 42.059 0.009 0.000 0.955 238 L HN 0.242 nan 8.230 nan 0.000 0.460 239 G N -0.133 108.671 108.800 0.007 0.000 2.408 239 G HA2 0.122 4.083 3.960 0.001 0.000 0.217 239 G HA3 0.122 4.083 3.960 0.001 0.000 0.217 239 G C 0.592 175.488 174.900 -0.007 0.000 1.150 239 G CA 0.780 45.881 45.100 0.002 0.000 0.776 239 G HN 0.419 nan 8.290 nan 0.000 0.542 246 P HA 0.021 nan 4.420 nan 0.000 0.215 246 P C 1.341 178.633 177.300 -0.012 0.000 1.157 246 P CA 1.350 64.520 63.100 0.117 0.000 0.859 246 P CB 0.097 31.951 31.700 0.258 0.000 0.786 247 F N 1.100 121.018 119.950 -0.052 0.000 2.187 247 F HA 0.001 4.529 4.527 0.001 0.000 0.295 247 F C 2.525 178.307 175.800 -0.030 0.000 1.091 247 F CA 1.006 58.964 58.000 -0.071 0.000 1.308 247 F CB -1.353 37.575 39.000 -0.121 0.000 1.030 247 F HN -0.080 nan 8.300 nan 0.000 0.487 248 E N 0.108 120.416 120.200 0.180 0.000 2.233 248 E HA -0.260 4.091 4.350 0.001 0.000 0.199 248 E C 2.021 178.687 176.600 0.109 0.000 1.004 248 E CA 1.301 57.765 56.400 0.107 0.000 0.819 248 E CB -0.430 29.309 29.700 0.065 0.000 0.738 248 E HN 0.296 nan 8.360 nan 0.000 0.478 249 L N 0.784 122.066 121.223 0.099 0.000 2.007 249 L HA -0.098 4.243 4.340 0.001 0.000 0.205 249 L C 2.148 179.078 176.870 0.100 0.000 1.073 249 L CA 1.403 56.317 54.840 0.124 0.000 0.744 249 L CB -0.460 41.644 42.059 0.075 0.000 0.898 249 L HN 0.076 nan 8.230 nan 0.000 0.435 250 L N -0.272 120.931 121.223 -0.033 0.000 2.051 250 L HA -0.292 4.048 4.340 0.001 0.000 0.214 250 L C 2.141 179.018 176.870 0.011 0.000 1.076 250 L CA 1.684 56.476 54.840 -0.080 0.000 0.758 250 L CB -0.775 41.146 42.059 -0.230 0.000 0.890 250 L HN 0.344 nan 8.230 nan 0.000 0.433 251 D N -1.550 118.890 120.400 0.067 0.000 2.311 251 D HA -0.230 4.411 4.640 0.001 0.000 0.212 251 D C 1.545 177.943 176.300 0.164 0.000 0.972 251 D CA 0.837 54.902 54.000 0.108 0.000 0.887 251 D CB 0.126 40.995 40.800 0.115 0.000 0.915 251 D HN 0.408 nan 8.370 nan 0.000 0.497 252 Y N -0.894 119.418 120.300 0.020 0.000 2.445 252 Y HA 0.186 4.736 4.550 -0.000 0.000 0.247 252 Y C 1.250 177.167 175.900 0.028 0.000 1.129 252 Y CA 0.175 58.292 58.100 0.028 0.000 1.251 252 Y CB 0.549 39.028 38.460 0.032 0.000 1.176 252 Y HN -0.045 nan 8.280 nan 0.000 0.522 253 V N -2.802 117.047 119.914 -0.108 0.000 3.502 253 V HA 0.736 4.856 4.120 0.001 0.000 0.288 253 V C 0.580 176.603 176.094 -0.118 0.000 1.461 253 V CA 0.340 62.530 62.300 -0.183 0.000 1.029 253 V CB 0.049 31.817 31.823 -0.092 0.000 0.843 253 V HN 0.505 nan 8.190 nan 0.000 0.438 254 G N 0.923 109.678 108.800 -0.076 0.000 3.067 254 G HA2 -0.089 3.872 3.960 0.001 0.000 0.686 254 G HA3 -0.089 3.872 3.960 0.001 0.000 0.686 254 G C -0.385 174.442 174.900 -0.123 0.000 1.119 254 G CA -0.270 44.776 45.100 -0.090 0.000 0.790 254 G HN 0.566 nan 8.290 nan 0.000 0.605 255 L N 0.612 121.750 121.223 -0.141 0.000 2.591 255 L HA 0.216 4.557 4.340 0.001 0.000 0.228 255 L C 1.928 178.647 176.870 -0.251 0.000 1.133 255 L CA 0.847 55.602 54.840 -0.142 0.000 0.880 255 L CB -0.234 41.803 42.059 -0.036 0.000 1.033 255 L HN 0.734 nan 8.230 nan 0.000 0.450 256 D N -1.771 118.384 120.400 -0.408 0.000 2.423 256 D HA -0.049 4.591 4.640 0.001 0.000 0.212 256 D C 1.507 177.675 176.300 -0.219 0.000 1.060 256 D CA 0.587 54.321 54.000 -0.443 0.000 0.872 256 D CB -0.010 40.250 40.800 -0.900 0.000 1.012 256 D HN 0.063 nan 8.370 nan 0.000 0.503 257 T N -0.169 114.275 114.554 -0.184 0.000 3.057 257 T HA 0.044 4.395 4.350 0.001 0.000 0.254 257 T C 1.614 176.277 174.700 -0.060 0.000 1.094 257 T CA 0.831 62.875 62.100 -0.092 0.000 1.088 257 T CB 0.288 69.093 68.868 -0.105 0.000 0.934 257 T HN 0.131 nan 8.240 nan 0.000 0.497 258 T N 1.064 115.552 114.554 -0.110 0.000 3.037 258 T HA 0.176 4.526 4.350 0.001 0.000 0.251 258 T C 1.693 176.303 174.700 -0.150 0.000 1.079 258 T CA 0.351 62.373 62.100 -0.130 0.000 1.067 258 T CB 0.289 69.089 68.868 -0.113 0.000 0.948 258 T HN 0.293 nan 8.240 nan 0.000 0.496 259 K N 0.094 120.417 120.400 -0.128 0.000 2.352 259 K HA 0.186 4.506 4.320 0.001 0.000 0.194 259 K C 1.641 178.171 176.600 -0.116 0.000 1.038 259 K CA 0.102 56.319 56.287 -0.118 0.000 1.023 259 K CB -0.024 32.416 32.500 -0.100 0.000 0.840 259 K HN 0.227 nan 8.250 nan 0.000 0.519 260 F N 1.226 121.039 119.950 -0.229 0.000 2.234 260 F HA 0.041 4.568 4.527 0.000 0.000 0.296 260 F C 1.628 177.237 175.800 -0.319 0.000 1.089 260 F CA 0.806 58.670 58.000 -0.226 0.000 1.343 260 F CB -0.013 38.859 39.000 -0.214 0.000 1.040 260 F HN -0.052 nan 8.300 nan 0.000 0.498 261 I N -0.355 119.910 120.570 -0.508 0.000 2.546 261 I HA -0.173 3.997 4.170 0.001 0.000 0.255 261 I C 2.159 177.646 176.117 -1.049 0.000 1.163 261 I CA 0.997 61.728 61.300 -0.949 0.000 1.457 261 I CB -0.091 37.384 38.000 -0.874 0.000 1.092 261 I HN 0.323 nan 8.210 nan 0.000 0.434 262 I N 0.131 120.394 120.570 -0.512 0.000 2.385 262 I HA -0.209 3.962 4.170 0.001 0.000 0.244 262 I C 1.732 177.783 176.117 -0.110 0.000 1.089 262 I CA 1.205 62.386 61.300 -0.199 0.000 1.410 262 I CB -0.218 37.729 38.000 -0.088 0.000 1.117 262 I HN 0.128 nan 8.210 nan 0.000 0.429 263 D N 0.926 121.234 120.400 -0.152 0.000 2.263 263 D HA -0.115 4.525 4.640 0.001 0.000 0.208 263 D C 1.949 178.178 176.300 -0.118 0.000 0.971 263 D CA 1.279 55.244 54.000 -0.057 0.000 0.867 263 D CB -0.255 40.509 40.800 -0.060 0.000 0.929 263 D HN 0.570 nan 8.370 nan 0.000 0.492 264 G N 0.470 109.056 108.800 -0.357 0.000 2.434 264 G HA2 -0.218 3.743 3.960 0.001 0.000 0.214 264 G HA3 -0.218 3.743 3.960 0.001 0.000 0.214 264 G C 1.341 176.149 174.900 -0.153 0.000 1.202 264 G CA 0.233 45.067 45.100 -0.443 0.000 0.788 264 G HN 0.212 nan 8.290 nan 0.000 0.539 265 W N 0.522 121.732 121.300 -0.151 0.000 2.402 265 W HA 0.026 4.686 4.660 -0.000 0.000 0.286 265 W C 2.204 178.713 176.519 -0.016 0.000 1.221 265 W CA 0.764 58.057 57.345 -0.087 0.000 1.257 265 W CB -1.314 28.103 29.460 -0.072 0.000 1.120 265 W HN 0.435 nan 8.180 nan 0.000 0.551 266 H N 0.816 119.964 119.070 0.130 0.000 2.501 266 H HA -0.146 4.410 4.556 0.000 0.000 0.296 266 H C 0.403 175.751 175.328 0.033 0.000 1.115 266 H CA 1.714 57.800 56.048 0.063 0.000 1.242 266 H CB -0.003 29.771 29.762 0.020 0.000 1.363 266 H HN 0.200 nan 8.280 nan 0.000 0.537 279 P HA -0.098 nan 4.420 nan 0.000 0.217 279 P C 1.241 178.563 177.300 0.037 0.000 1.148 279 P CA 1.796 64.906 63.100 0.016 0.000 0.834 279 P CB 0.201 31.909 31.700 0.012 0.000 0.783 280 A N -1.585 121.271 122.820 0.059 0.000 1.975 280 A HA 0.015 4.336 4.320 0.001 0.000 0.215 280 A C 2.024 179.667 177.584 0.098 0.000 1.170 280 A CA 0.832 52.929 52.037 0.099 0.000 0.656 280 A CB -1.073 18.027 19.000 0.165 0.000 0.821 280 A HN 0.145 nan 8.150 nan 0.000 0.449 281 M N -0.249 119.391 119.600 0.067 0.000 2.561 281 M HA 0.060 4.541 4.480 0.001 0.000 0.238 281 M C 0.514 176.833 176.300 0.032 0.000 1.131 281 M CA 0.572 55.897 55.300 0.041 0.000 1.046 281 M CB -0.118 32.478 32.600 -0.008 0.000 1.532 281 M HN 0.356 nan 8.290 nan 0.000 0.497 282 N N 0.066 118.787 118.700 0.036 0.000 2.405 282 N HA -0.040 4.701 4.740 0.001 0.000 0.175 282 N C 1.447 176.991 175.510 0.057 0.000 1.051 282 N CA 0.491 53.562 53.050 0.034 0.000 0.899 282 N CB 0.136 38.637 38.487 0.023 0.000 1.000 282 N HN 0.203 nan 8.380 nan 0.000 0.451 283 K N 0.919 121.359 120.400 0.066 0.000 2.121 283 K HA 0.191 4.512 4.320 0.001 0.000 0.203 283 K C 1.491 178.144 176.600 0.089 0.000 1.041 283 K CA 0.395 56.724 56.287 0.072 0.000 0.969 283 K CB -0.183 32.356 32.500 0.065 0.000 0.799 283 K HN 0.105 nan 8.250 nan 0.000 0.456 284 L N 1.686 122.971 121.223 0.102 0.000 2.353 284 L HA -0.095 4.245 4.340 0.001 0.000 0.220 284 L C 2.171 179.142 176.870 0.168 0.000 1.133 284 L CA 0.544 55.453 54.840 0.115 0.000 0.798 284 L CB -0.167 41.964 42.059 0.119 0.000 0.922 284 L HN -0.054 nan 8.230 nan 0.000 0.445 285 V N -0.444 119.590 119.914 0.200 0.000 2.725 285 V HA 0.036 4.156 4.120 0.001 0.000 0.247 285 V C 2.070 178.362 176.094 0.329 0.000 1.058 285 V CA 1.114 63.637 62.300 0.371 0.000 1.080 285 V CB -0.292 31.634 31.823 0.171 0.000 0.713 285 V HN 0.388 nan 8.190 nan 0.000 0.465 286 A N 0.083 123.003 122.820 0.167 0.000 2.416 286 A HA 0.222 4.543 4.320 0.001 0.000 0.252 286 A C 0.823 178.446 177.584 0.065 0.000 1.353 286 A CA 0.313 52.416 52.037 0.109 0.000 0.996 286 A CB -0.496 18.550 19.000 0.076 0.000 0.961 286 A HN 0.637 nan 8.150 nan 0.000 0.523 287 E N -0.919 119.310 120.200 0.048 0.000 3.042 287 E HA 0.067 4.417 4.350 0.001 0.000 0.144 287 E C -0.181 176.367 176.600 -0.087 0.000 0.893 287 E CA -0.301 56.094 56.400 -0.008 0.000 1.422 287 E CB -0.422 29.286 29.700 0.012 0.000 0.997 287 E HN 0.652 nan 8.360 nan 0.000 0.420 288 N N 1.438 120.017 118.700 -0.200 0.000 2.732 288 N HA -0.228 4.513 4.740 0.001 0.000 0.250 288 N C -0.269 174.960 175.510 -0.470 0.000 1.097 288 N CA 0.809 53.520 53.050 -0.565 0.000 0.812 288 N CB -0.407 37.830 38.487 -0.417 0.000 1.148 288 N HN 0.150 nan 8.380 nan 0.000 0.572 289 K N 0.513 120.827 120.400 -0.143 0.000 3.226 289 K HA 0.088 4.408 4.320 0.001 0.000 0.268 289 K C 0.048 176.746 176.600 0.164 0.000 1.217 289 K CA -0.265 56.019 56.287 -0.006 0.000 1.242 289 K CB -0.105 32.416 32.500 0.036 0.000 1.389 289 K HN 0.150 nan 8.250 nan 0.000 0.406 290 F N 1.323 121.276 119.950 0.005 0.000 2.706 290 F HA -0.063 4.464 4.527 0.001 0.000 0.295 290 F C 1.685 177.485 175.800 0.001 0.000 1.228 290 F CA 0.510 58.508 58.000 -0.003 0.000 1.474 290 F CB -1.484 37.508 39.000 -0.012 0.000 1.120 290 F HN 0.529 nan 8.300 nan 0.000 0.605 291 G N 0.409 109.320 108.800 0.185 0.000 2.662 291 G HA2 -0.291 3.669 3.960 0.001 0.000 0.236 291 G HA3 -0.291 3.669 3.960 0.001 0.000 0.236 291 G C 0.888 175.848 174.900 0.101 0.000 1.212 291 G CA -0.177 44.997 45.100 0.123 0.000 0.968 291 G HN 0.214 nan 8.290 nan 0.000 0.576 292 K N 0.750 121.212 120.400 0.104 0.000 2.505 292 K HA 0.197 4.517 4.320 0.001 0.000 0.192 292 K C 2.117 178.763 176.600 0.077 0.000 1.025 292 K CA 0.571 56.914 56.287 0.094 0.000 1.086 292 K CB 0.080 32.660 32.500 0.132 0.000 0.840 292 K HN 0.380 nan 8.250 nan 0.000 0.514 293 K N -0.396 120.053 120.400 0.083 0.000 2.128 293 K HA -0.035 4.285 4.320 0.001 0.000 0.202 293 K C 2.023 178.648 176.600 0.041 0.000 1.050 293 K CA 1.519 57.848 56.287 0.070 0.000 0.966 293 K CB 0.325 32.892 32.500 0.113 0.000 0.759 293 K HN 0.154 nan 8.250 nan 0.000 0.454 294 T N -2.319 112.250 114.554 0.026 0.000 3.039 294 T HA 0.320 4.671 4.350 0.001 0.000 0.250 294 T C 0.906 175.590 174.700 -0.025 0.000 1.052 294 T CA 0.278 62.355 62.100 -0.038 0.000 1.125 294 T CB 0.678 69.456 68.868 -0.149 0.000 0.908 294 T HN 0.305 nan 8.240 nan 0.000 0.473 295 G N 0.000 108.801 108.800 0.001 0.000 5.446 295 G HA2 0.000 3.960 3.960 0.001 0.000 0.244 295 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 295 G CA 0.000 45.103 45.100 0.006 0.000 0.502 295 G HN 0.000 nan 8.290 nan 0.000 0.925