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 1ns2_1_A DATA FIRST_RESID 2 DATA SEQUENCE SIKIRDFGLG SDLISLTNKA GVTISFTNLG ARIVDWQKDG KHLILGFDSA DATA SEQUENCE KEYLEKDAYP GATVGPTAGR IKDGLVKISG KDYILNQNEG PQTLHGGEES DATA SEQUENCE IHTKLWTYEV TDLGAEVQVK FSLVSNDGTN GYPGKIEMSV THSFDDDNKW DATA SEQUENCE KIHYEAISDK DTVFNPTGHV YFNLNGDASE SVENHGLRLA ASRFVPLKDQ DATA SEQUENCE TEIVRGDIVD IKNTDLDFRQ EKQLSNAFNS NMEQVQLVKG IDHPFLLDQL DATA SEQUENCE GLDKEQARLT LDDTSISVFT DQPSIVIFTA NFGDLGTLYH EKKQVHHGGI DATA SEQUENCE TFACQVSPGS EQIPELGDIS LKAGEKYQAT TIYSLHTKL 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.632 174.600 0.053 0.000 1.055 2 S CA 0.000 58.228 58.200 0.047 0.000 1.107 2 S CB 0.000 63.223 63.200 0.038 0.000 0.593 3 I N 0.958 121.555 120.570 0.045 0.000 2.509 3 I HA 0.579 4.744 4.170 -0.008 0.000 0.293 3 I C -0.688 175.450 176.117 0.036 0.000 1.020 3 I CA -0.544 60.783 61.300 0.045 0.000 1.088 3 I CB 2.209 40.240 38.000 0.052 0.000 1.267 3 I HN 0.605 nan 8.210 nan 0.000 0.430 4 K N 6.699 127.115 120.400 0.026 0.000 2.482 4 K HA 0.681 4.996 4.320 -0.008 0.000 0.251 4 K C -1.360 175.253 176.600 0.023 0.000 0.936 4 K CA -0.548 55.754 56.287 0.024 0.000 0.791 4 K CB 2.889 35.398 32.500 0.016 0.000 1.213 4 K HN 0.426 nan 8.250 nan 0.000 0.428 5 I N 3.541 124.137 120.570 0.044 0.000 2.406 5 I HA 0.466 4.631 4.170 -0.008 0.000 0.290 5 I C -0.333 175.824 176.117 0.067 0.000 0.999 5 I CA -0.700 60.637 61.300 0.062 0.000 1.124 5 I CB 1.530 39.595 38.000 0.109 0.000 1.289 5 I HN 0.601 nan 8.210 nan 0.000 0.441 6 R N 2.898 123.439 120.500 0.069 0.000 2.774 6 R HA 0.456 4.791 4.340 -0.008 0.000 0.272 6 R C -1.411 174.970 176.300 0.134 0.000 1.000 6 R CA -0.932 55.222 56.100 0.091 0.000 0.906 6 R CB 1.501 31.848 30.300 0.079 0.000 1.227 6 R HN 0.342 nan 8.270 nan 0.000 0.468 7 D N 1.347 121.832 120.400 0.141 0.000 2.382 7 D HA -0.008 4.627 4.640 -0.008 0.000 0.259 7 D C -0.410 176.039 176.300 0.247 0.000 1.224 7 D CA -0.160 53.940 54.000 0.167 0.000 0.894 7 D CB 0.354 41.224 40.800 0.116 0.000 1.127 7 D HN 0.491 nan 8.370 nan 0.000 0.487 8 F N 3.116 123.105 119.950 0.065 0.000 2.732 8 F HA 0.327 4.848 4.527 -0.009 0.000 0.303 8 F C 0.897 176.735 175.800 0.063 0.000 1.110 8 F CA 0.617 58.656 58.000 0.064 0.000 1.355 8 F CB -0.177 38.862 39.000 0.065 0.000 1.081 8 F HN 0.543 nan 8.300 nan 0.000 0.565 9 G N 0.232 109.066 108.800 0.056 0.000 2.784 9 G HA2 -0.078 3.877 3.960 -0.008 0.000 0.686 9 G HA3 -0.078 3.877 3.960 -0.008 0.000 0.686 9 G C 0.201 175.104 174.900 0.004 0.000 1.156 9 G CA -0.595 44.484 45.100 -0.035 0.000 0.757 9 G HN 0.464 nan 8.290 nan 0.000 0.642 10 L N -0.165 121.059 121.223 0.003 0.000 4.429 10 L HA -0.201 4.134 4.340 -0.008 0.000 0.422 10 L C 2.041 178.941 176.870 0.049 0.000 1.149 10 L CA 1.650 56.500 54.840 0.016 0.000 0.972 10 L CB -1.340 40.722 42.059 0.006 0.000 2.059 10 L HN 3.011 nan 8.230 nan 0.000 0.870 11 G N -0.647 108.194 108.800 0.067 0.000 2.141 11 G HA2 -0.275 3.680 3.960 -0.008 0.000 0.242 11 G HA3 -0.275 3.680 3.960 -0.008 0.000 0.242 11 G C 0.276 175.256 174.900 0.133 0.000 0.982 11 G CA 0.627 45.780 45.100 0.089 0.000 0.662 11 G HN 1.004 nan 8.290 nan 0.000 0.527 12 S N -0.671 115.125 115.700 0.160 0.000 2.713 12 S HA 0.773 5.238 4.470 -0.008 0.000 0.283 12 S C -0.580 174.178 174.600 0.263 0.000 1.161 12 S CA -0.570 57.764 58.200 0.223 0.000 0.999 12 S CB 2.585 65.935 63.200 0.250 0.000 1.039 12 S HN 0.100 nan 8.310 nan 0.000 0.548 13 D N 0.059 120.620 120.400 0.268 0.000 2.299 13 D HA 0.573 5.208 4.640 -0.008 0.000 0.243 13 D C -1.200 175.146 176.300 0.075 0.000 0.982 13 D CA -0.415 53.715 54.000 0.218 0.000 0.924 13 D CB 1.751 42.720 40.800 0.282 0.000 1.238 13 D HN 0.447 nan 8.370 nan 0.000 0.484 14 L N 1.857 123.069 121.223 -0.017 0.000 2.349 14 L HA 0.489 4.824 4.340 -0.008 0.000 0.278 14 L C -1.372 175.407 176.870 -0.153 0.000 0.996 14 L CA -0.422 54.256 54.840 -0.270 0.000 0.825 14 L CB 1.107 42.910 42.059 -0.426 0.000 1.243 14 L HN 0.244 nan 8.230 nan 0.000 0.412 15 I N 4.096 124.565 120.570 -0.167 0.000 2.328 15 I HA 0.428 4.593 4.170 -0.008 0.000 0.287 15 I C -0.174 175.877 176.117 -0.111 0.000 1.012 15 I CA 0.212 61.458 61.300 -0.090 0.000 1.195 15 I CB 1.512 39.460 38.000 -0.087 0.000 1.350 15 I HN 0.526 nan 8.210 nan 0.000 0.464 16 S N 7.235 122.877 115.700 -0.095 0.000 2.449 16 S HA 0.698 5.163 4.470 -0.008 0.000 0.310 16 S C -0.401 174.168 174.600 -0.052 0.000 1.096 16 S CA -0.687 57.434 58.200 -0.131 0.000 1.095 16 S CB 0.975 64.104 63.200 -0.119 0.000 1.007 16 S HN 0.346 nan 8.310 nan 0.000 0.474 17 L N 2.851 124.038 121.223 -0.060 0.000 2.325 17 L HA 0.555 4.890 4.340 -0.008 0.000 0.281 17 L C -0.289 176.649 176.870 0.112 0.000 1.004 17 L CA -0.619 54.259 54.840 0.064 0.000 0.823 17 L CB 1.494 43.660 42.059 0.178 0.000 1.236 17 L HN 0.458 nan 8.230 nan 0.000 0.415 18 T N 1.925 116.558 114.554 0.130 0.000 2.770 18 T HA 0.312 4.657 4.350 -0.008 0.000 0.283 18 T C -0.002 174.801 174.700 0.171 0.000 0.988 18 T CA -0.754 61.440 62.100 0.157 0.000 0.957 18 T CB 1.220 70.140 68.868 0.088 0.000 0.930 18 T HN 0.671 nan 8.240 nan 0.000 0.443 19 N N 2.368 121.200 118.700 0.219 0.000 2.476 19 N HA 0.285 5.020 4.740 -0.008 0.000 0.287 19 N C 0.950 176.493 175.510 0.055 0.000 1.262 19 N CA -0.811 52.292 53.050 0.089 0.000 0.980 19 N CB 0.631 39.073 38.487 -0.075 0.000 1.163 19 N HN 0.243 nan 8.380 nan 0.000 0.592 20 K N -0.848 119.558 120.400 0.009 0.000 2.152 20 K HA 0.023 4.338 4.320 -0.008 0.000 0.206 20 K C 1.500 178.115 176.600 0.025 0.000 1.048 20 K CA 1.621 57.916 56.287 0.013 0.000 0.933 20 K CB -0.442 32.056 32.500 -0.004 0.000 0.721 20 K HN 0.656 nan 8.250 nan 0.000 0.447 21 A N -0.422 122.416 122.820 0.031 0.000 2.235 21 A HA 0.185 4.500 4.320 -0.008 0.000 0.208 21 A C 1.407 179.031 177.584 0.067 0.000 1.172 21 A CA 0.907 52.972 52.037 0.046 0.000 0.786 21 A CB -0.474 18.555 19.000 0.049 0.000 0.804 21 A HN 0.423 nan 8.150 nan 0.000 0.479 22 G N -1.779 107.070 108.800 0.081 0.000 2.176 22 G HA2 -0.221 3.734 3.960 -0.008 0.000 0.253 22 G HA3 -0.221 3.734 3.960 -0.008 0.000 0.253 22 G C 0.233 175.203 174.900 0.116 0.000 0.979 22 G CA 0.167 45.314 45.100 0.079 0.000 0.641 22 G HN 0.802 nan 8.290 nan 0.000 0.530 23 V N 1.411 121.441 119.914 0.194 0.000 2.649 23 V HA 0.584 4.699 4.120 -0.008 0.000 0.292 23 V C 0.743 177.011 176.094 0.291 0.000 1.055 23 V CA 0.472 62.934 62.300 0.269 0.000 1.023 23 V CB 1.545 33.633 31.823 0.442 0.000 0.992 23 V HN 0.292 nan 8.190 nan 0.000 0.480 24 T N 6.003 120.651 114.554 0.156 0.000 2.797 24 T HA 0.661 5.006 4.350 -0.008 0.000 0.279 24 T C -0.513 174.113 174.700 -0.124 0.000 0.991 24 T CA -0.179 61.938 62.100 0.029 0.000 0.979 24 T CB 1.318 70.185 68.868 -0.001 0.000 0.943 24 T HN 0.546 nan 8.240 nan 0.000 0.444 25 I N 2.870 123.184 120.570 -0.425 0.000 2.582 25 I HA 0.617 4.782 4.170 -0.008 0.000 0.292 25 I C -0.781 174.822 176.117 -0.858 0.000 1.066 25 I CA -0.447 60.345 61.300 -0.846 0.000 1.053 25 I CB 1.628 38.677 38.000 -1.585 0.000 1.241 25 I HN 0.774 nan 8.210 nan 0.000 0.421 26 S N 5.559 120.650 115.700 -1.016 0.000 2.549 26 S HA 0.749 5.214 4.470 -0.008 0.000 0.280 26 S C -1.101 172.794 174.600 -1.176 0.000 1.109 26 S CA -0.620 57.047 58.200 -0.888 0.000 0.905 26 S CB 1.667 64.574 63.200 -0.488 0.000 1.081 26 S HN 0.430 nan 8.310 nan 0.000 0.477 27 F N 0.227 119.924 119.950 -0.422 0.000 2.620 27 F HA 0.804 5.326 4.527 -0.008 0.000 0.320 27 F C 0.516 176.070 175.800 -0.410 0.000 1.069 27 F CA -0.763 56.968 58.000 -0.448 0.000 0.953 27 F CB 2.439 41.242 39.000 -0.328 0.000 1.322 27 F HN 0.704 nan 8.300 nan 0.000 0.479 28 T N -0.019 114.410 114.554 -0.207 0.000 2.900 28 T HA 0.229 4.574 4.350 -0.008 0.000 0.295 28 T C 0.333 174.908 174.700 -0.210 0.000 1.044 28 T CA -0.802 61.175 62.100 -0.204 0.000 0.995 28 T CB 0.922 69.666 68.868 -0.207 0.000 1.072 28 T HN 0.680 nan 8.240 nan 0.000 0.473 29 N N 3.155 121.869 118.700 0.023 0.000 2.515 29 N HA -0.004 4.731 4.740 -0.008 0.000 0.185 29 N C 0.622 176.157 175.510 0.043 0.000 1.109 29 N CA -0.009 53.109 53.050 0.113 0.000 0.903 29 N CB -0.511 38.294 38.487 0.529 0.000 0.969 29 N HN 0.465 nan 8.380 nan 0.000 0.450 30 L N 1.105 122.345 121.223 0.029 0.000 2.515 30 L HA 0.387 4.722 4.340 -0.008 0.000 0.281 30 L C 1.047 177.875 176.870 -0.069 0.000 1.131 30 L CA 0.788 55.664 54.840 0.060 0.000 0.905 30 L CB -0.426 41.682 42.059 0.081 0.000 1.246 30 L HN 0.452 nan 8.230 nan 0.000 0.463 31 G N 3.536 112.347 108.800 0.018 0.000 2.159 31 G HA2 -0.084 3.871 3.960 -0.008 0.000 0.256 31 G HA3 -0.084 3.871 3.960 -0.008 0.000 0.256 31 G C 0.713 175.274 174.900 -0.565 0.000 0.977 31 G CA 0.021 45.078 45.100 -0.071 0.000 0.652 31 G HN 2.072 nan 8.290 nan 0.000 0.531 32 A N -0.944 121.193 122.820 -1.138 0.000 2.312 32 A HA -0.001 4.314 4.320 -0.008 0.000 0.286 32 A C 0.705 177.779 177.584 -0.851 0.000 1.425 32 A CA 2.576 53.600 52.037 -1.688 0.000 0.748 32 A CB -1.190 16.584 19.000 -2.045 0.000 1.126 32 A HN 2.041 nan 8.150 nan 0.000 0.368 33 R N 0.712 120.813 120.500 -0.666 0.000 2.854 33 R HA 0.787 5.122 4.340 -0.008 0.000 0.271 33 R C -0.450 175.692 176.300 -0.265 0.000 0.994 33 R CA -0.832 55.063 56.100 -0.341 0.000 0.945 33 R CB 1.190 31.302 30.300 -0.314 0.000 1.194 33 R HN 0.819 nan 8.270 nan 0.000 0.476 34 I N 3.796 124.245 120.570 -0.203 0.000 2.395 34 I HA 0.098 4.263 4.170 -0.008 0.000 0.289 34 I C 0.079 175.991 176.117 -0.341 0.000 1.023 34 I CA -0.261 60.815 61.300 -0.372 0.000 1.350 34 I CB 1.581 39.232 38.000 -0.581 0.000 1.409 34 I HN 0.550 nan 8.210 nan 0.000 0.507 35 V N 5.445 125.100 119.914 -0.433 0.000 2.788 35 V HA 0.219 4.334 4.120 -0.008 0.000 0.241 35 V C 0.135 176.121 176.094 -0.180 0.000 1.083 35 V CA 0.655 62.829 62.300 -0.210 0.000 1.103 35 V CB -0.122 31.537 31.823 -0.274 0.000 0.800 35 V HN 0.800 nan 8.190 nan 0.000 0.476 36 D N -2.635 117.564 120.400 -0.336 0.000 2.599 36 D HA 0.392 5.027 4.640 -0.008 0.000 0.252 36 D C -2.353 173.811 176.300 -0.226 0.000 1.232 36 D CA -0.392 53.485 54.000 -0.204 0.000 0.819 36 D CB 2.277 43.008 40.800 -0.116 0.000 1.401 36 D HN -0.064 nan 8.370 nan 0.000 0.429 37 W N 3.326 124.468 121.300 -0.262 0.000 3.097 37 W HA 0.313 4.968 4.660 -0.008 0.000 0.325 37 W C -1.652 174.820 176.519 -0.079 0.000 1.056 37 W CA -0.562 56.615 57.345 -0.279 0.000 1.254 37 W CB 0.448 29.715 29.460 -0.322 0.000 1.202 37 W HN 0.440 nan 8.180 nan 0.000 0.400 38 Q N 3.173 123.044 119.800 0.118 0.000 2.397 38 Q HA 0.716 5.051 4.340 -0.008 0.000 0.275 38 Q C -1.393 174.579 176.000 -0.047 0.000 1.090 38 Q CA -1.211 54.583 55.803 -0.014 0.000 0.809 38 Q CB 3.727 32.439 28.738 -0.043 0.000 1.362 38 Q HN 0.326 nan 8.270 nan 0.000 0.431 39 K N 1.438 121.779 120.400 -0.098 0.000 2.397 39 K HA 0.204 4.519 4.320 -0.008 0.000 0.253 39 K C -1.067 175.489 176.600 -0.072 0.000 0.932 39 K CA -0.432 55.814 56.287 -0.069 0.000 0.795 39 K CB 0.992 33.440 32.500 -0.088 0.000 1.159 39 K HN 0.719 nan 8.250 nan 0.000 0.424 40 D N 3.279 123.651 120.400 -0.046 0.000 2.701 40 D HA -0.187 4.448 4.640 -0.008 0.000 0.235 40 D C 0.516 176.770 176.300 -0.077 0.000 1.155 40 D CA 1.719 55.689 54.000 -0.049 0.000 0.649 40 D CB -1.318 39.456 40.800 -0.043 0.000 1.050 40 D HN 1.090 nan 8.370 nan 0.000 0.425 41 G N -0.109 108.633 108.800 -0.096 0.000 2.225 41 G HA2 -0.377 3.578 3.960 -0.008 0.000 0.267 41 G HA3 -0.377 3.578 3.960 -0.008 0.000 0.267 41 G C 0.224 174.982 174.900 -0.237 0.000 1.024 41 G CA 0.975 45.985 45.100 -0.151 0.000 0.784 41 G HN 0.647 nan 8.290 nan 0.000 0.507 42 K N 0.089 120.356 120.400 -0.221 0.000 2.259 42 K HA 0.512 4.827 4.320 -0.008 0.000 0.252 42 K C -0.144 176.304 176.600 -0.254 0.000 0.936 42 K CA -1.017 55.126 56.287 -0.240 0.000 0.810 42 K CB 0.831 33.255 32.500 -0.125 0.000 1.143 42 K HN 0.228 nan 8.250 nan 0.000 0.427 43 H N 4.539 123.589 119.070 -0.034 0.000 2.548 43 H HA 0.125 4.676 4.556 -0.008 0.000 0.331 43 H C 0.798 176.123 175.328 -0.005 0.000 1.093 43 H CA -0.042 55.996 56.048 -0.018 0.000 1.367 43 H CB 1.215 30.992 29.762 0.024 0.000 1.455 43 H HN 0.539 nan 8.280 nan 0.000 0.519 44 L N 2.816 124.108 121.223 0.115 0.000 2.513 44 L HA 0.187 4.522 4.340 -0.008 0.000 0.222 44 L C 0.846 177.845 176.870 0.216 0.000 1.096 44 L CA 0.483 55.380 54.840 0.095 0.000 0.857 44 L CB 0.175 42.169 42.059 -0.109 0.000 1.026 44 L HN 0.475 nan 8.230 nan 0.000 0.469 45 I N -3.898 116.760 120.570 0.146 0.000 3.239 45 I HA 0.409 4.574 4.170 -0.008 0.000 0.314 45 I C -0.811 175.290 176.117 -0.026 0.000 1.126 45 I CA -1.014 60.301 61.300 0.025 0.000 0.973 45 I CB 1.723 39.661 38.000 -0.103 0.000 1.252 45 I HN -0.286 nan 8.210 nan 0.000 0.463 46 L N 1.848 123.008 121.223 -0.105 0.000 2.326 46 L HA 0.839 5.174 4.340 -0.008 0.000 0.278 46 L C 0.312 177.108 176.870 -0.124 0.000 1.092 46 L CA -0.247 54.450 54.840 -0.237 0.000 0.810 46 L CB 0.909 42.657 42.059 -0.518 0.000 1.153 46 L HN 0.990 nan 8.230 nan 0.000 0.439 47 G N 1.994 110.709 108.800 -0.142 0.000 2.547 47 G HA2 0.489 4.444 3.960 -0.008 0.000 0.291 47 G HA3 0.489 4.444 3.960 -0.008 0.000 0.291 47 G C -1.531 173.094 174.900 -0.458 0.000 1.471 47 G CA -0.629 44.357 45.100 -0.190 0.000 0.798 47 G HN 0.301 nan 8.290 nan 0.000 0.504 48 F N -0.617 119.224 119.950 -0.182 0.000 2.461 48 F HA 0.435 4.957 4.527 -0.009 0.000 0.337 48 F C 0.988 176.841 175.800 0.089 0.000 1.079 48 F CA -0.856 56.935 58.000 -0.348 0.000 1.032 48 F CB 1.645 40.174 39.000 -0.786 0.000 1.327 48 F HN 0.321 nan 8.300 nan 0.000 0.491 49 D N -0.419 120.146 120.400 0.276 0.000 2.369 49 D HA 0.087 4.722 4.640 -0.008 0.000 0.211 49 D C -0.215 176.146 176.300 0.101 0.000 1.077 49 D CA 0.527 54.699 54.000 0.286 0.000 0.842 49 D CB 0.584 41.517 40.800 0.222 0.000 0.947 49 D HN 0.402 nan 8.370 nan 0.000 0.509 50 S N -1.405 114.153 115.700 -0.237 0.000 2.587 50 S HA 0.534 4.999 4.470 -0.008 0.000 0.269 50 S C 0.760 174.858 174.600 -0.836 0.000 1.154 50 S CA -0.279 57.370 58.200 -0.919 0.000 0.824 50 S CB 1.688 64.620 63.200 -0.448 0.000 1.118 50 S HN -0.112 nan 8.310 nan 0.000 0.462 51 A N 1.635 123.878 122.820 -0.962 0.000 1.892 51 A HA -0.088 4.227 4.320 -0.008 0.000 0.218 51 A C 2.025 179.560 177.584 -0.082 0.000 1.188 51 A CA 2.159 54.041 52.037 -0.258 0.000 0.631 51 A CB -1.157 17.758 19.000 -0.143 0.000 0.822 51 A HN 0.904 nan 8.150 nan 0.000 0.447 52 K N -0.412 119.880 120.400 -0.180 0.000 2.059 52 K HA -0.238 4.077 4.320 -0.008 0.000 0.212 52 K C 2.008 178.472 176.600 -0.226 0.000 1.050 52 K CA 1.972 58.160 56.287 -0.164 0.000 0.927 52 K CB -0.211 32.183 32.500 -0.177 0.000 0.714 52 K HN 0.669 nan 8.250 nan 0.000 0.447 53 E N -0.820 119.170 120.200 -0.349 0.000 2.097 53 E HA -0.241 4.104 4.350 -0.008 0.000 0.196 53 E C 1.965 178.109 176.600 -0.760 0.000 1.000 53 E CA 1.753 57.733 56.400 -0.701 0.000 0.804 53 E CB -0.186 28.941 29.700 -0.955 0.000 0.740 53 E HN 0.410 nan 8.360 nan 0.000 0.454 54 Y N 0.616 120.774 120.300 -0.237 0.000 2.145 54 Y HA -0.198 4.346 4.550 -0.009 0.000 0.286 54 Y C 2.251 178.109 175.900 -0.071 0.000 1.145 54 Y CA 1.022 59.139 58.100 0.028 0.000 1.148 54 Y CB -0.127 38.440 38.460 0.178 0.000 0.981 54 Y HN 0.023 nan 8.280 nan 0.000 0.507 55 L N -0.589 120.657 121.223 0.039 0.000 2.156 55 L HA -0.170 4.165 4.340 -0.008 0.000 0.208 55 L C 1.995 178.811 176.870 -0.090 0.000 1.095 55 L CA 1.366 56.193 54.840 -0.022 0.000 0.770 55 L CB -0.345 41.696 42.059 -0.030 0.000 0.914 55 L HN 0.311 nan 8.230 nan 0.000 0.439 56 E N -0.325 119.775 120.200 -0.167 0.000 2.140 56 E HA -0.086 4.259 4.350 -0.008 0.000 0.191 56 E C 2.015 178.481 176.600 -0.223 0.000 0.973 56 E CA 0.539 56.826 56.400 -0.188 0.000 0.829 56 E CB 0.351 29.919 29.700 -0.221 0.000 0.781 56 E HN 0.420 nan 8.360 nan 0.000 0.466 57 K N -0.085 120.107 120.400 -0.346 0.000 2.102 57 K HA 0.039 4.354 4.320 -0.008 0.000 0.206 57 K C 0.265 176.780 176.600 -0.142 0.000 1.031 57 K CA 0.675 56.754 56.287 -0.346 0.000 0.962 57 K CB 0.360 32.433 32.500 -0.711 0.000 0.811 57 K HN -0.100 nan 8.250 nan 0.000 0.453 58 D N -1.499 118.896 120.400 -0.008 0.000 2.738 58 D HA 0.243 4.878 4.640 -0.008 0.000 0.218 58 D C -0.997 175.463 176.300 0.266 0.000 1.345 58 D CA -0.295 53.787 54.000 0.138 0.000 0.943 58 D CB 1.803 42.724 40.800 0.200 0.000 1.514 58 D HN 0.111 nan 8.370 nan 0.000 0.585 59 A N 3.200 126.079 122.820 0.098 0.000 2.251 59 A HA 0.097 4.412 4.320 -0.008 0.000 0.209 59 A C 0.924 178.608 177.584 0.165 0.000 1.187 59 A CA 0.409 52.541 52.037 0.158 0.000 0.823 59 A CB -0.350 18.689 19.000 0.065 0.000 0.846 59 A HN 0.648 nan 8.150 nan 0.000 0.486 60 Y N 0.421 120.885 120.300 0.274 0.000 2.397 60 Y HA 0.068 4.612 4.550 -0.009 0.000 0.292 60 Y C -1.377 174.662 175.900 0.232 0.000 1.115 60 Y CA -0.662 57.488 58.100 0.084 0.000 1.208 60 Y CB -0.639 37.740 38.460 -0.134 0.000 1.046 60 Y HN 0.168 nan 8.280 nan 0.000 0.552 61 P HA 0.004 nan 4.420 nan 0.000 0.260 61 P C 0.816 178.350 177.300 0.390 0.000 1.185 61 P CA 1.863 65.328 63.100 0.609 0.000 0.763 61 P CB 0.378 32.413 31.700 0.558 0.000 0.776 62 G N 2.045 111.002 108.800 0.263 0.000 2.184 62 G HA2 -0.210 3.745 3.960 -0.008 0.000 0.264 62 G HA3 -0.210 3.745 3.960 -0.008 0.000 0.264 62 G C 0.451 175.405 174.900 0.090 0.000 0.975 62 G CA 0.158 45.328 45.100 0.116 0.000 0.642 62 G HN 0.872 nan 8.290 nan 0.000 0.536 63 A N -0.359 122.539 122.820 0.130 0.000 2.271 63 A HA 0.746 5.060 4.320 -0.008 0.000 0.288 63 A C 0.648 178.303 177.584 0.119 0.000 1.094 63 A CA 0.761 52.849 52.037 0.084 0.000 0.828 63 A CB 0.558 19.644 19.000 0.144 0.000 1.091 63 A HN 0.668 nan 8.150 nan 0.000 0.493 64 T N 1.412 116.005 114.554 0.066 0.000 2.761 64 T HA 0.461 4.806 4.350 -0.008 0.000 0.296 64 T C 0.014 174.802 174.700 0.147 0.000 0.934 64 T CA 0.033 62.198 62.100 0.107 0.000 1.091 64 T CB -0.096 68.759 68.868 -0.022 0.000 0.896 64 T HN 1.044 nan 8.240 nan 0.000 0.515 65 V N 1.382 121.337 119.914 0.069 0.000 2.680 65 V HA 1.086 5.201 4.120 -0.008 0.000 0.309 65 V C 0.241 176.309 176.094 -0.044 0.000 1.052 65 V CA -0.388 61.904 62.300 -0.013 0.000 0.908 65 V CB 1.310 32.942 31.823 -0.318 0.000 1.001 65 V HN 1.065 nan 8.190 nan 0.000 0.431 66 G N 3.480 112.278 108.800 -0.004 0.000 2.344 66 G HA2 0.402 4.357 3.960 -0.008 0.000 0.282 66 G HA3 0.402 4.357 3.960 -0.008 0.000 0.282 66 G C -2.830 172.004 174.900 -0.110 0.000 1.281 66 G CA 0.166 45.188 45.100 -0.130 0.000 0.877 66 G HN 0.469 nan 8.290 nan 0.000 0.494 67 P HA 0.025 nan 4.420 nan 0.000 0.217 67 P C 0.980 177.999 177.300 -0.469 0.000 1.148 67 P CA 2.040 64.880 63.100 -0.434 0.000 0.828 67 P CB -0.195 31.219 31.700 -0.477 0.000 0.783 68 T N -2.966 111.475 114.554 -0.187 0.000 2.807 68 T HA 0.747 5.092 4.350 -0.008 0.000 0.279 68 T C -0.309 174.376 174.700 -0.025 0.000 0.993 68 T CA -1.053 60.995 62.100 -0.087 0.000 0.970 68 T CB 2.037 70.959 68.868 0.091 0.000 0.950 68 T HN 0.060 nan 8.240 nan 0.000 0.441 69 A N 2.416 125.206 122.820 -0.051 0.000 2.310 69 A HA 0.949 5.264 4.320 -0.008 0.000 0.299 69 A C 1.004 178.645 177.584 0.096 0.000 1.147 69 A CA 0.190 52.264 52.037 0.062 0.000 0.818 69 A CB -0.166 18.818 19.000 -0.027 0.000 1.096 69 A HN 2.241 nan 8.150 nan 0.000 0.495 70 G N 1.250 110.156 108.800 0.177 0.000 2.610 70 G HA2 -0.044 3.911 3.960 -0.008 0.000 0.304 70 G HA3 -0.044 3.911 3.960 -0.008 0.000 0.304 70 G C -0.578 174.224 174.900 -0.163 0.000 1.309 70 G CA -0.602 44.465 45.100 -0.055 0.000 0.906 70 G HN 0.964 nan 8.290 nan 0.000 0.521 71 R N -0.784 119.621 120.500 -0.160 0.000 2.368 71 R HA 0.628 4.963 4.340 -0.008 0.000 0.302 71 R C -0.183 176.071 176.300 -0.076 0.000 1.002 71 R CA -0.584 55.433 56.100 -0.139 0.000 0.929 71 R CB 1.254 31.468 30.300 -0.143 0.000 1.073 71 R HN 0.422 nan 8.270 nan 0.000 0.464 72 I N 2.681 123.218 120.570 -0.054 0.000 2.355 72 I HA 0.172 4.337 4.170 -0.008 0.000 0.288 72 I C 0.242 176.338 176.117 -0.035 0.000 0.999 72 I CA -0.728 60.552 61.300 -0.034 0.000 1.163 72 I CB 1.508 39.498 38.000 -0.016 0.000 1.316 72 I HN 0.407 nan 8.210 nan 0.000 0.454 73 K N 6.720 127.100 120.400 -0.035 0.000 2.504 73 K HA -0.114 4.201 4.320 -0.008 0.000 0.278 73 K C 0.127 176.712 176.600 -0.024 0.000 1.025 73 K CA 0.599 56.868 56.287 -0.031 0.000 1.093 73 K CB 0.223 32.706 32.500 -0.029 0.000 0.873 73 K HN 0.651 nan 8.250 nan 0.000 0.483 74 D N 2.959 123.345 120.400 -0.023 0.000 3.070 74 D HA -0.214 4.420 4.640 -0.008 0.000 0.220 74 D C 0.668 176.956 176.300 -0.020 0.000 1.176 74 D CA 1.519 55.508 54.000 -0.019 0.000 0.924 74 D CB -1.414 39.376 40.800 -0.017 0.000 1.124 74 D HN 1.047 nan 8.370 nan 0.000 0.411 75 G N 0.162 108.948 108.800 -0.023 0.000 2.233 75 G HA2 -0.328 3.627 3.960 -0.008 0.000 0.270 75 G HA3 -0.328 3.627 3.960 -0.008 0.000 0.270 75 G C 0.201 175.080 174.900 -0.035 0.000 1.011 75 G CA 0.628 45.710 45.100 -0.030 0.000 0.762 75 G HN 0.535 nan 8.290 nan 0.000 0.511 76 L N 0.778 121.987 121.223 -0.023 0.000 2.272 76 L HA 0.683 5.018 4.340 -0.008 0.000 0.289 76 L C 0.488 177.358 176.870 0.000 0.000 1.032 76 L CA -1.060 53.774 54.840 -0.010 0.000 0.810 76 L CB 1.463 43.518 42.059 -0.008 0.000 1.205 76 L HN 0.263 nan 8.230 nan 0.000 0.422 77 V N 1.591 121.518 119.914 0.022 0.000 2.823 77 V HA 0.571 4.686 4.120 -0.008 0.000 0.312 77 V C -0.722 175.429 176.094 0.096 0.000 1.072 77 V CA -1.032 61.289 62.300 0.035 0.000 0.937 77 V CB 1.959 33.783 31.823 0.003 0.000 1.013 77 V HN 0.665 nan 8.190 nan 0.000 0.430 78 K N 3.432 123.881 120.400 0.081 0.000 2.213 78 K HA 0.730 5.045 4.320 -0.008 0.000 0.270 78 K C -1.199 175.479 176.600 0.129 0.000 1.002 78 K CA -0.379 55.978 56.287 0.118 0.000 0.868 78 K CB 1.751 34.292 32.500 0.069 0.000 1.093 78 K HN 0.726 nan 8.250 nan 0.000 0.454 79 I N 2.022 122.731 120.570 0.232 0.000 2.418 79 I HA 0.079 4.244 4.170 -0.008 0.000 0.287 79 I C -0.022 176.206 176.117 0.184 0.000 1.008 79 I CA -0.390 60.994 61.300 0.141 0.000 1.104 79 I CB 1.966 39.910 38.000 -0.093 0.000 1.264 79 I HN 0.652 nan 8.210 nan 0.000 0.438 80 S N 4.779 120.538 115.700 0.098 0.000 3.549 80 S HA -0.219 4.246 4.470 -0.008 0.000 0.366 80 S C 1.223 175.871 174.600 0.080 0.000 1.012 80 S CA 0.967 59.216 58.200 0.081 0.000 1.141 80 S CB -1.056 62.190 63.200 0.076 0.000 0.910 80 S HN 1.337 nan 8.310 nan 0.000 0.471 81 G N -0.073 108.770 108.800 0.072 0.000 2.184 81 G HA2 -0.337 3.618 3.960 -0.008 0.000 0.264 81 G HA3 -0.337 3.618 3.960 -0.008 0.000 0.264 81 G C -0.129 174.799 174.900 0.047 0.000 0.975 81 G CA 0.940 46.070 45.100 0.050 0.000 0.642 81 G HN 0.805 nan 8.290 nan 0.000 0.536 82 K N 0.632 121.083 120.400 0.085 0.000 2.207 82 K HA 0.479 4.794 4.320 -0.008 0.000 0.255 82 K C -1.049 175.574 176.600 0.038 0.000 0.941 82 K CA -0.880 55.418 56.287 0.018 0.000 0.825 82 K CB 0.815 33.303 32.500 -0.020 0.000 1.119 82 K HN -0.013 nan 8.250 nan 0.000 0.430 83 D N 2.323 122.672 120.400 -0.084 0.000 2.308 83 D HA 0.167 4.802 4.640 -0.008 0.000 0.251 83 D C -1.101 175.080 176.300 -0.198 0.000 1.127 83 D CA 0.469 54.435 54.000 -0.056 0.000 0.876 83 D CB 0.454 41.210 40.800 -0.073 0.000 1.176 83 D HN 0.310 nan 8.370 nan 0.000 0.446 84 Y N 1.360 121.634 120.300 -0.045 0.000 2.442 84 Y HA 0.333 4.881 4.550 -0.002 0.000 0.344 84 Y C -0.110 175.740 175.900 -0.084 0.000 0.976 84 Y CA -1.051 57.011 58.100 -0.063 0.000 1.040 84 Y CB 1.471 39.884 38.460 -0.078 0.000 1.228 84 Y HN 0.146 nan 8.280 nan 0.000 0.451 85 I N 5.332 125.930 120.570 0.046 0.000 2.307 85 I HA 0.283 4.448 4.170 -0.008 0.000 0.289 85 I C -0.083 176.014 176.117 -0.035 0.000 1.021 85 I CA -0.753 60.543 61.300 -0.006 0.000 1.224 85 I CB 0.174 38.163 38.000 -0.018 0.000 1.376 85 I HN 0.507 nan 8.210 nan 0.000 0.470 86 L N 4.857 126.022 121.223 -0.096 0.000 2.468 86 L HA 0.344 4.679 4.340 -0.008 0.000 0.254 86 L C 1.183 178.021 176.870 -0.054 0.000 1.171 86 L CA -0.605 54.134 54.840 -0.168 0.000 0.809 86 L CB 0.355 42.216 42.059 -0.331 0.000 1.155 86 L HN 0.581 nan 8.230 nan 0.000 0.473 87 N N 1.106 119.804 118.700 -0.003 0.000 2.412 87 N HA -0.036 4.699 4.740 -0.008 0.000 0.254 87 N C -1.032 174.504 175.510 0.042 0.000 1.232 87 N CA 0.105 53.181 53.050 0.044 0.000 0.880 87 N CB 0.602 39.147 38.487 0.096 0.000 1.076 87 N HN 0.513 nan 8.380 nan 0.000 0.458 88 Q N 1.985 121.804 119.800 0.032 0.000 2.340 88 Q HA 0.211 4.546 4.340 -0.008 0.000 0.259 88 Q C 0.052 176.075 176.000 0.038 0.000 0.964 88 Q CA -0.626 55.193 55.803 0.026 0.000 0.900 88 Q CB 0.933 29.678 28.738 0.011 0.000 1.228 88 Q HN 0.636 nan 8.270 nan 0.000 0.449 89 N N 1.703 120.430 118.700 0.045 0.000 2.194 89 N HA 0.009 4.744 4.740 -0.008 0.000 0.231 89 N C -0.668 174.870 175.510 0.046 0.000 1.247 89 N CA -0.113 52.971 53.050 0.057 0.000 0.884 89 N CB 0.880 39.424 38.487 0.095 0.000 1.146 89 N HN 0.580 nan 8.380 nan 0.000 0.516 90 E N 0.712 120.925 120.200 0.022 0.000 3.011 90 E HA 0.396 4.741 4.350 -0.008 0.000 0.315 90 E C 0.072 176.673 176.600 0.001 0.000 1.176 90 E CA -0.022 56.385 56.400 0.011 0.000 0.819 90 E CB -0.052 29.638 29.700 -0.016 0.000 1.508 90 E HN 0.309 nan 8.360 nan 0.000 0.381 91 G N 3.989 112.794 108.800 0.009 0.000 2.528 91 G HA2 -0.271 3.684 3.960 -0.008 0.000 0.262 91 G HA3 -0.271 3.684 3.960 -0.008 0.000 0.262 91 G C -1.760 173.141 174.900 0.001 0.000 1.200 91 G CA 0.006 45.108 45.100 0.004 0.000 0.951 91 G HN 0.459 nan 8.290 nan 0.000 0.566 92 P HA 0.192 nan 4.420 nan 0.000 0.249 92 P C 0.461 177.754 177.300 -0.012 0.000 1.229 92 P CA 0.718 63.813 63.100 -0.007 0.000 0.788 92 P CB 0.335 32.030 31.700 -0.009 0.000 1.072 93 Q N -0.165 119.625 119.800 -0.016 0.000 2.227 93 Q HA 0.393 4.728 4.340 -0.008 0.000 0.245 93 Q C -0.130 175.860 176.000 -0.016 0.000 0.926 93 Q CA 0.202 55.990 55.803 -0.026 0.000 0.895 93 Q CB 0.600 29.311 28.738 -0.046 0.000 1.230 93 Q HN -0.175 nan 8.270 nan 0.000 0.450 94 T N 2.335 116.879 114.554 -0.017 0.000 2.738 94 T HA 0.490 4.835 4.350 -0.008 0.000 0.298 94 T C -1.016 173.671 174.700 -0.021 0.000 0.962 94 T CA -0.452 61.653 62.100 0.008 0.000 0.972 94 T CB 0.037 68.917 68.868 0.019 0.000 0.928 94 T HN 0.327 nan 8.240 nan 0.000 0.474 95 L N 5.145 126.347 121.223 -0.036 0.000 2.313 95 L HA 0.495 4.830 4.340 -0.008 0.000 0.283 95 L C 0.044 176.852 176.870 -0.103 0.000 1.013 95 L CA -0.051 54.675 54.840 -0.190 0.000 0.816 95 L CB 0.360 42.253 42.059 -0.277 0.000 1.236 95 L HN 0.682 nan 8.230 nan 0.000 0.419 96 H N 4.090 123.119 119.070 -0.067 0.000 2.741 96 H HA -0.161 4.390 4.556 -0.008 0.000 0.305 96 H C 1.217 176.589 175.328 0.073 0.000 1.169 96 H CA 1.009 57.018 56.048 -0.065 0.000 1.144 96 H CB -1.484 28.142 29.762 -0.227 0.000 1.397 96 H HN 1.161 nan 8.280 nan 0.000 0.409 97 G N -2.125 106.809 108.800 0.223 0.000 2.175 97 G HA2 0.116 4.071 3.960 -0.008 0.000 0.244 97 G HA3 0.116 4.071 3.960 -0.008 0.000 0.244 97 G C 1.022 176.109 174.900 0.311 0.000 0.982 97 G CA 0.954 46.209 45.100 0.258 0.000 0.641 97 G HN 1.795 nan 8.290 nan 0.000 0.527 98 G N -0.540 108.409 108.800 0.249 0.000 2.710 98 G HA2 0.364 4.319 3.960 -0.008 0.000 0.668 98 G HA3 0.364 4.319 3.960 -0.008 0.000 0.668 98 G C -0.068 174.963 174.900 0.219 0.000 1.320 98 G CA 0.559 45.784 45.100 0.208 0.000 0.860 98 G HN 2.000 nan 8.290 nan 0.000 0.538 99 E N 0.364 120.662 120.200 0.163 0.000 2.422 99 E HA 0.402 4.747 4.350 -0.008 0.000 0.260 99 E C 0.163 176.835 176.600 0.119 0.000 1.108 99 E CA 0.397 56.883 56.400 0.143 0.000 0.943 99 E CB 0.424 30.179 29.700 0.091 0.000 0.961 99 E HN 0.633 nan 8.360 nan 0.000 0.443 100 E N -0.144 120.099 120.200 0.071 0.000 2.294 100 E HA -0.222 4.123 4.350 -0.008 0.000 0.228 100 E C -0.335 176.253 176.600 -0.019 0.000 1.253 100 E CA 0.974 57.362 56.400 -0.019 0.000 0.716 100 E CB -1.652 28.045 29.700 -0.006 0.000 1.184 100 E HN 0.541 nan 8.360 nan 0.000 0.374 101 S N -0.530 115.199 115.700 0.048 0.000 2.602 101 S HA 0.312 4.777 4.470 -0.008 0.000 0.257 101 S C 1.956 176.586 174.600 0.051 0.000 1.250 101 S CA 0.079 58.355 58.200 0.127 0.000 0.986 101 S CB 0.472 63.852 63.200 0.300 0.000 1.040 101 S HN 0.428 nan 8.310 nan 0.000 0.562 102 I N 0.733 121.408 120.570 0.175 0.000 2.700 102 I HA -0.113 4.052 4.170 -0.008 0.000 0.261 102 I C 1.840 178.179 176.117 0.370 0.000 1.219 102 I CA 1.587 63.015 61.300 0.214 0.000 1.463 102 I CB -0.755 37.397 38.000 0.253 0.000 1.092 102 I HN 0.696 nan 8.210 nan 0.000 0.452 103 H N 1.188 120.390 119.070 0.220 0.000 2.555 103 H HA 0.041 4.591 4.556 -0.009 0.000 0.269 103 H C 1.608 177.008 175.328 0.121 0.000 0.988 103 H CA 1.236 57.389 56.048 0.175 0.000 1.178 103 H CB -0.861 28.976 29.762 0.125 0.000 1.373 103 H HN 0.552 nan 8.280 nan 0.000 0.588 104 T N -1.959 112.387 114.554 -0.347 0.000 3.092 104 T HA 0.216 4.561 4.350 -0.008 0.000 0.258 104 T C 0.443 175.114 174.700 -0.047 0.000 1.031 104 T CA -0.688 61.264 62.100 -0.247 0.000 0.925 104 T CB 0.550 69.201 68.868 -0.362 0.000 1.036 104 T HN 0.007 nan 8.240 nan 0.000 0.544 105 K N 1.177 121.614 120.400 0.062 0.000 2.166 105 K HA 0.545 4.860 4.320 -0.008 0.000 0.245 105 K C -0.609 176.132 176.600 0.235 0.000 0.967 105 K CA -0.849 55.484 56.287 0.076 0.000 0.863 105 K CB 2.029 34.506 32.500 -0.038 0.000 1.107 105 K HN 0.207 nan 8.250 nan 0.000 0.436 106 L N 2.015 123.348 121.223 0.183 0.000 2.265 106 L HA 0.263 4.598 4.340 -0.008 0.000 0.288 106 L C -0.629 176.444 176.870 0.339 0.000 1.058 106 L CA -0.685 54.321 54.840 0.277 0.000 0.809 106 L CB 0.336 42.508 42.059 0.189 0.000 1.179 106 L HN 0.362 nan 8.230 nan 0.000 0.429 107 W N 1.994 123.391 121.300 0.162 0.000 2.436 107 W HA 0.438 5.093 4.660 -0.008 0.000 0.347 107 W C 0.698 177.395 176.519 0.296 0.000 1.136 107 W CA -0.667 56.806 57.345 0.214 0.000 1.286 107 W CB 1.098 30.724 29.460 0.277 0.000 1.253 107 W HN 0.416 nan 8.180 nan 0.000 0.617 108 T N -0.265 114.553 114.554 0.439 0.000 2.816 108 T HA 0.666 5.011 4.350 -0.008 0.000 0.282 108 T C -0.953 173.985 174.700 0.398 0.000 0.993 108 T CA -0.259 62.020 62.100 0.299 0.000 0.994 108 T CB 1.098 70.040 68.868 0.122 0.000 1.025 108 T HN 0.483 nan 8.240 nan 0.000 0.529 109 Y N -2.525 117.825 120.300 0.083 0.000 2.641 109 Y HA 0.749 5.294 4.550 -0.009 0.000 0.333 109 Y C -1.453 174.378 175.900 -0.116 0.000 1.174 109 Y CA -1.267 56.767 58.100 -0.109 0.000 1.057 109 Y CB 1.190 39.379 38.460 -0.452 0.000 1.322 109 Y HN 0.759 nan 8.280 nan 0.000 0.457 110 E N 1.490 121.683 120.200 -0.011 0.000 2.292 110 E HA 0.616 4.961 4.350 -0.008 0.000 0.272 110 E C -1.708 174.914 176.600 0.037 0.000 0.881 110 E CA -1.227 55.153 56.400 -0.034 0.000 0.754 110 E CB 3.248 32.919 29.700 -0.047 0.000 1.201 110 E HN 0.552 nan 8.360 nan 0.000 0.425 111 V N 2.151 122.102 119.914 0.062 0.000 2.427 111 V HA 0.400 4.515 4.120 -0.008 0.000 0.286 111 V C -0.228 175.878 176.094 0.019 0.000 1.034 111 V CA -0.330 61.998 62.300 0.047 0.000 0.893 111 V CB 1.754 33.630 31.823 0.089 0.000 0.982 111 V HN 0.685 nan 8.190 nan 0.000 0.452 112 T N 3.245 117.806 114.554 0.011 0.000 2.864 112 T HA 0.231 4.576 4.350 -0.008 0.000 0.299 112 T C -0.738 173.974 174.700 0.019 0.000 1.011 112 T CA -0.376 61.730 62.100 0.010 0.000 0.975 112 T CB 0.872 69.741 68.868 0.003 0.000 0.962 112 T HN 0.726 nan 8.240 nan 0.000 0.448 113 D N 3.328 123.741 120.400 0.020 0.000 2.339 113 D HA 0.216 4.851 4.640 -0.008 0.000 0.241 113 D C 0.559 176.869 176.300 0.016 0.000 1.183 113 D CA -0.416 53.599 54.000 0.024 0.000 0.859 113 D CB 0.838 41.653 40.800 0.025 0.000 1.067 113 D HN 0.452 nan 8.370 nan 0.000 0.484 114 L N 3.101 124.333 121.223 0.015 0.000 2.728 114 L HA 0.286 4.621 4.340 -0.008 0.000 0.238 114 L C 1.697 178.569 176.870 0.003 0.000 1.143 114 L CA 0.149 54.993 54.840 0.006 0.000 0.937 114 L CB -0.001 42.059 42.059 0.002 0.000 1.225 114 L HN 0.734 nan 8.230 nan 0.000 0.507 115 G N 0.871 109.675 108.800 0.007 0.000 4.315 115 G HA2 -0.401 3.554 3.960 -0.008 0.000 0.280 115 G HA3 -0.401 3.554 3.960 -0.008 0.000 0.280 115 G C 0.992 175.889 174.900 -0.004 0.000 1.649 115 G CA 0.367 45.468 45.100 0.003 0.000 1.108 115 G HN 0.257 nan 8.290 nan 0.000 0.667 116 A N 1.059 123.871 122.820 -0.014 0.000 2.119 116 A HA 0.462 4.777 4.320 -0.008 0.000 0.217 116 A C 1.028 178.587 177.584 -0.042 0.000 1.153 116 A CA 2.363 54.382 52.037 -0.030 0.000 0.692 116 A CB -0.160 18.821 19.000 -0.032 0.000 0.799 116 A HN 0.908 nan 8.150 nan 0.000 0.458 117 E N -0.724 119.465 120.200 -0.019 0.000 2.314 117 E HA 0.550 4.895 4.350 -0.008 0.000 0.272 117 E C -1.897 174.719 176.600 0.027 0.000 0.884 117 E CA -0.586 55.811 56.400 -0.005 0.000 0.753 117 E CB 2.216 31.913 29.700 -0.005 0.000 1.213 117 E HN -0.029 nan 8.360 nan 0.000 0.432 118 V N 3.405 123.358 119.914 0.064 0.000 2.604 118 V HA 0.384 4.499 4.120 -0.008 0.000 0.305 118 V C -0.693 175.454 176.094 0.088 0.000 1.043 118 V CA -0.761 61.584 62.300 0.076 0.000 0.888 118 V CB 1.805 33.686 31.823 0.096 0.000 0.995 118 V HN 0.706 nan 8.190 nan 0.000 0.429 119 Q N 2.424 122.252 119.800 0.047 0.000 2.365 119 Q HA 0.752 5.087 4.340 -0.008 0.000 0.269 119 Q C -1.492 174.491 176.000 -0.029 0.000 1.061 119 Q CA -0.824 54.992 55.803 0.021 0.000 0.816 119 Q CB 3.045 31.787 28.738 0.007 0.000 1.325 119 Q HN 0.558 nan 8.270 nan 0.000 0.446 120 V N 2.167 122.020 119.914 -0.103 0.000 2.376 120 V HA 0.343 4.458 4.120 -0.008 0.000 0.287 120 V C -0.481 175.397 176.094 -0.361 0.000 1.015 120 V CA -0.739 61.393 62.300 -0.279 0.000 0.834 120 V CB 1.335 32.896 31.823 -0.436 0.000 1.001 120 V HN 0.594 nan 8.190 nan 0.000 0.428 121 K N 4.852 125.076 120.400 -0.294 0.000 2.263 121 K HA 0.570 4.885 4.320 -0.008 0.000 0.272 121 K C -1.432 175.056 176.600 -0.187 0.000 1.033 121 K CA -0.435 55.751 56.287 -0.168 0.000 0.884 121 K CB 0.749 33.227 32.500 -0.036 0.000 1.107 121 K HN 0.474 nan 8.250 nan 0.000 0.460 122 F N 1.428 121.435 119.950 0.096 0.000 2.404 122 F HA 0.323 4.845 4.527 -0.008 0.000 0.339 122 F C 0.393 176.459 175.800 0.443 0.000 1.105 122 F CA -0.388 57.756 58.000 0.239 0.000 1.087 122 F CB 2.000 40.978 39.000 -0.037 0.000 1.143 122 F HN 0.315 nan 8.300 nan 0.000 0.491 123 S N 3.291 119.408 115.700 0.694 0.000 2.548 123 S HA 0.826 5.291 4.470 -0.008 0.000 0.286 123 S C -1.646 173.087 174.600 0.222 0.000 1.098 123 S CA -0.632 57.844 58.200 0.459 0.000 0.930 123 S CB 2.210 65.538 63.200 0.212 0.000 1.070 123 S HN 0.495 nan 8.310 nan 0.000 0.480 124 L N 2.136 123.260 121.223 -0.164 0.000 2.545 124 L HA 0.650 4.985 4.340 -0.008 0.000 0.258 124 L C -1.742 174.929 176.870 -0.331 0.000 0.942 124 L CA -0.408 54.126 54.840 -0.509 0.000 0.855 124 L CB 1.898 43.102 42.059 -1.426 0.000 1.374 124 L HN 0.492 nan 8.230 nan 0.000 0.411 125 V N 2.802 122.569 119.914 -0.244 0.000 2.398 125 V HA 0.610 4.725 4.120 -0.008 0.000 0.286 125 V C -0.016 175.975 176.094 -0.172 0.000 1.026 125 V CA -0.349 61.851 62.300 -0.167 0.000 0.868 125 V CB 1.636 33.396 31.823 -0.105 0.000 0.982 125 V HN 0.813 nan 8.190 nan 0.000 0.443 126 S N 4.865 120.476 115.700 -0.148 0.000 2.420 126 S HA 0.404 4.869 4.470 -0.008 0.000 0.313 126 S C -0.003 174.555 174.600 -0.070 0.000 1.079 126 S CA -0.804 57.328 58.200 -0.113 0.000 1.104 126 S CB 0.041 63.174 63.200 -0.112 0.000 0.969 126 S HN 0.771 nan 8.310 nan 0.000 0.471 127 N N 3.265 121.936 118.700 -0.048 0.000 2.374 127 N HA 0.087 4.822 4.740 -0.008 0.000 0.241 127 N C -0.381 175.129 175.510 -0.001 0.000 1.262 127 N CA 0.099 53.134 53.050 -0.025 0.000 0.880 127 N CB 0.261 38.739 38.487 -0.016 0.000 1.105 127 N HN 0.760 nan 8.380 nan 0.000 0.438 128 D N -0.120 120.281 120.400 0.002 0.000 2.455 128 D HA 0.240 4.875 4.640 -0.008 0.000 0.241 128 D C 1.191 177.515 176.300 0.039 0.000 1.138 128 D CA 1.400 55.411 54.000 0.019 0.000 0.877 128 D CB 0.121 40.929 40.800 0.013 0.000 1.187 128 D HN 0.674 nan 8.370 nan 0.000 0.451 129 G N 2.514 111.353 108.800 0.065 0.000 2.199 129 G HA2 -0.272 3.683 3.960 -0.008 0.000 0.254 129 G HA3 -0.272 3.683 3.960 -0.008 0.000 0.254 129 G C 0.571 175.530 174.900 0.098 0.000 0.982 129 G CA 0.368 45.516 45.100 0.079 0.000 0.632 129 G HN 0.710 nan 8.290 nan 0.000 0.529 130 T N 1.882 116.498 114.554 0.103 0.000 2.792 130 T HA 0.346 4.690 4.350 -0.008 0.000 0.286 130 T C 1.029 175.860 174.700 0.218 0.000 0.970 130 T CA 0.937 63.106 62.100 0.114 0.000 1.187 130 T CB 0.241 69.149 68.868 0.067 0.000 0.915 130 T HN 0.573 nan 8.240 nan 0.000 0.529 131 N N 2.097 120.902 118.700 0.175 0.000 2.708 131 N HA -0.232 4.503 4.740 -0.008 0.000 0.251 131 N C 1.137 176.734 175.510 0.145 0.000 1.123 131 N CA 1.799 54.974 53.050 0.208 0.000 0.739 131 N CB -1.379 37.291 38.487 0.305 0.000 1.113 131 N HN 1.157 nan 8.380 nan 0.000 0.561 132 G N -2.717 106.143 108.800 0.100 0.000 2.195 132 G HA2 -0.351 3.604 3.960 -0.008 0.000 0.246 132 G HA3 -0.351 3.604 3.960 -0.008 0.000 0.246 132 G C -0.134 174.740 174.900 -0.043 0.000 0.984 132 G CA 0.240 45.346 45.100 0.009 0.000 0.633 132 G HN 0.413 nan 8.290 nan 0.000 0.525 133 Y N 1.947 122.259 120.300 0.019 0.000 2.359 133 Y HA 0.483 5.029 4.550 -0.006 0.000 0.334 133 Y C -1.755 174.112 175.900 -0.054 0.000 1.058 133 Y CA -2.154 55.929 58.100 -0.028 0.000 1.244 133 Y CB 0.968 39.429 38.460 0.000 0.000 1.187 133 Y HN -0.012 nan 8.280 nan 0.000 0.510 134 P HA 0.260 nan 4.420 nan 0.000 0.271 134 P C 0.170 177.475 177.300 0.008 0.000 1.218 134 P CA 0.157 63.239 63.100 -0.030 0.000 0.780 134 P CB 1.260 32.870 31.700 -0.150 0.000 0.901 135 G N 1.149 109.949 108.800 -0.000 0.000 2.677 135 G HA2 0.409 4.364 3.960 -0.008 0.000 0.283 135 G HA3 0.409 4.364 3.960 -0.008 0.000 0.283 135 G C -1.210 173.677 174.900 -0.022 0.000 1.221 135 G CA -0.742 44.346 45.100 -0.021 0.000 0.851 135 G HN 0.569 nan 8.290 nan 0.000 0.504 136 K N -0.405 119.977 120.400 -0.030 0.000 2.258 136 K HA 0.548 4.863 4.320 -0.008 0.000 0.264 136 K C -0.734 175.819 176.600 -0.078 0.000 1.007 136 K CA -0.159 56.100 56.287 -0.047 0.000 0.941 136 K CB 1.199 33.672 32.500 -0.045 0.000 0.966 136 K HN 0.324 nan 8.250 nan 0.000 0.480 137 I N 2.275 122.781 120.570 -0.107 0.000 2.382 137 I HA 0.154 4.319 4.170 -0.008 0.000 0.286 137 I C -0.461 175.558 176.117 -0.164 0.000 1.002 137 I CA -0.756 60.440 61.300 -0.174 0.000 1.135 137 I CB 1.732 39.585 38.000 -0.246 0.000 1.288 137 I HN 0.630 nan 8.210 nan 0.000 0.448 138 E N 7.713 127.826 120.200 -0.145 0.000 2.130 138 E HA 0.502 4.847 4.350 -0.008 0.000 0.284 138 E C -0.863 175.679 176.600 -0.098 0.000 1.018 138 E CA -0.390 55.948 56.400 -0.102 0.000 0.817 138 E CB 1.496 31.160 29.700 -0.061 0.000 1.078 138 E HN 0.491 nan 8.360 nan 0.000 0.396 139 M N 1.662 121.230 119.600 -0.053 0.000 2.598 139 M HA 0.389 4.864 4.480 -0.008 0.000 0.317 139 M C -0.278 176.159 176.300 0.228 0.000 1.179 139 M CA -0.783 54.566 55.300 0.082 0.000 0.936 139 M CB 2.197 34.909 32.600 0.186 0.000 1.713 139 M HN 0.428 nan 8.290 nan 0.000 0.460 140 S N 0.970 116.854 115.700 0.306 0.000 2.536 140 S HA 0.823 5.288 4.470 -0.008 0.000 0.271 140 S C -1.441 173.308 174.600 0.248 0.000 1.134 140 S CA -0.753 57.643 58.200 0.327 0.000 0.897 140 S CB 1.802 65.117 63.200 0.191 0.000 1.094 140 S HN 0.492 nan 8.310 nan 0.000 0.473 141 V N 2.791 122.806 119.914 0.169 0.000 2.482 141 V HA 0.544 4.659 4.120 -0.008 0.000 0.295 141 V C -0.426 175.584 176.094 -0.139 0.000 1.026 141 V CA -0.451 61.751 62.300 -0.163 0.000 0.856 141 V CB 1.864 33.463 31.823 -0.374 0.000 1.001 141 V HN 1.028 nan 8.190 nan 0.000 0.424 142 T N 4.569 118.997 114.554 -0.211 0.000 2.758 142 T HA 0.471 4.816 4.350 -0.008 0.000 0.285 142 T C -0.473 174.097 174.700 -0.217 0.000 0.981 142 T CA -0.337 61.690 62.100 -0.122 0.000 0.965 142 T CB 0.244 69.108 68.868 -0.007 0.000 0.927 142 T HN 0.552 nan 8.240 nan 0.000 0.448 143 H N 2.108 121.100 119.070 -0.129 0.000 2.467 143 H HA 0.590 5.141 4.556 -0.009 0.000 0.326 143 H C 0.178 175.461 175.328 -0.076 0.000 1.094 143 H CA -0.330 55.619 56.048 -0.166 0.000 1.253 143 H CB 1.613 30.906 29.762 -0.782 0.000 1.439 143 H HN 0.723 nan 8.280 nan 0.000 0.479 144 S N 2.895 118.770 115.700 0.291 0.000 2.595 144 S HA 0.631 5.096 4.470 -0.008 0.000 0.281 144 S C -1.238 173.662 174.600 0.501 0.000 1.117 144 S CA -0.859 57.510 58.200 0.282 0.000 0.873 144 S CB 2.421 65.715 63.200 0.157 0.000 1.108 144 S HN 0.347 nan 8.310 nan 0.000 0.477 145 F N 2.142 122.208 119.950 0.193 0.000 2.561 145 F HA 0.636 5.157 4.527 -0.008 0.000 0.313 145 F C -1.351 174.520 175.800 0.118 0.000 1.126 145 F CA -0.812 57.290 58.000 0.170 0.000 0.918 145 F CB 1.877 40.946 39.000 0.113 0.000 1.199 145 F HN 0.942 nan 8.300 nan 0.000 0.444 146 D N 2.251 122.373 120.400 -0.463 0.000 2.533 146 D HA 0.251 4.886 4.640 -0.008 0.000 0.247 146 D C -0.142 175.858 176.300 -0.500 0.000 1.056 146 D CA -0.567 53.220 54.000 -0.355 0.000 1.054 146 D CB 0.877 41.587 40.800 -0.149 0.000 1.400 146 D HN 0.367 nan 8.370 nan 0.000 0.533 147 D N -0.624 119.625 120.400 -0.251 0.000 2.392 147 D HA -0.037 4.598 4.640 -0.008 0.000 0.228 147 D C -0.025 176.185 176.300 -0.151 0.000 1.003 147 D CA 0.566 54.451 54.000 -0.192 0.000 0.917 147 D CB 0.099 40.843 40.800 -0.094 0.000 0.890 147 D HN 0.383 nan 8.370 nan 0.000 0.532 148 D N 0.468 120.777 120.400 -0.152 0.000 2.368 148 D HA 0.012 4.647 4.640 -0.008 0.000 0.218 148 D C 0.146 176.419 176.300 -0.045 0.000 1.112 148 D CA -0.156 53.804 54.000 -0.067 0.000 0.834 148 D CB 0.374 41.154 40.800 -0.032 0.000 0.953 148 D HN -0.000 nan 8.370 nan 0.000 0.505 149 N N 1.008 119.634 118.700 -0.124 0.000 2.776 149 N HA -0.168 4.567 4.740 -0.008 0.000 0.250 149 N C -0.406 175.320 175.510 0.360 0.000 1.112 149 N CA 0.688 53.805 53.050 0.111 0.000 0.733 149 N CB -1.272 37.343 38.487 0.214 0.000 1.097 149 N HN 0.357 nan 8.380 nan 0.000 0.558 150 K N 0.148 120.649 120.400 0.168 0.000 2.234 150 K HA 0.252 4.567 4.320 -0.008 0.000 0.277 150 K C -0.135 176.776 176.600 0.518 0.000 1.038 150 K CA -0.581 55.893 56.287 0.312 0.000 0.888 150 K CB 0.840 33.421 32.500 0.134 0.000 1.091 150 K HN 0.172 nan 8.250 nan 0.000 0.467 151 W N 5.805 127.335 121.300 0.382 0.000 2.329 151 W HA 0.330 4.985 4.660 -0.009 0.000 0.312 151 W C -1.008 175.665 176.519 0.258 0.000 1.054 151 W CA -1.029 56.489 57.345 0.287 0.000 1.245 151 W CB 0.656 30.033 29.460 -0.138 0.000 1.255 151 W HN 0.304 nan 8.180 nan 0.000 0.436 152 K N 6.983 127.491 120.400 0.180 0.000 2.259 152 K HA 0.604 4.919 4.320 -0.008 0.000 0.249 152 K C -1.194 175.362 176.600 -0.073 0.000 0.942 152 K CA -0.730 55.521 56.287 -0.060 0.000 0.816 152 K CB 1.307 33.828 32.500 0.035 0.000 1.155 152 K HN 0.618 nan 8.250 nan 0.000 0.428 153 I N 2.788 123.244 120.570 -0.190 0.000 2.466 153 I HA 0.250 4.415 4.170 -0.008 0.000 0.289 153 I C -0.991 175.009 176.117 -0.195 0.000 1.026 153 I CA -0.956 60.178 61.300 -0.278 0.000 1.078 153 I CB 1.678 39.471 38.000 -0.345 0.000 1.249 153 I HN 0.607 nan 8.210 nan 0.000 0.429 154 H N 5.842 124.689 119.070 -0.372 0.000 2.658 154 H HA 0.542 5.093 4.556 -0.008 0.000 0.337 154 H C -1.806 173.381 175.328 -0.235 0.000 1.009 154 H CA -0.518 55.417 56.048 -0.189 0.000 1.231 154 H CB 1.082 30.794 29.762 -0.084 0.000 1.508 154 H HN 0.341 nan 8.280 nan 0.000 0.517 155 Y N 2.351 122.369 120.300 -0.471 0.000 2.387 155 Y HA 0.472 5.017 4.550 -0.008 0.000 0.330 155 Y C 0.161 175.874 175.900 -0.312 0.000 1.133 155 Y CA -0.662 57.313 58.100 -0.208 0.000 1.152 155 Y CB 1.541 40.094 38.460 0.156 0.000 1.215 155 Y HN 0.546 nan 8.280 nan 0.000 0.466 156 E N 1.270 121.555 120.200 0.141 0.000 2.331 156 E HA 0.828 5.173 4.350 -0.008 0.000 0.275 156 E C -1.503 175.217 176.600 0.200 0.000 0.895 156 E CA -1.188 55.307 56.400 0.158 0.000 0.753 156 E CB 2.619 32.364 29.700 0.075 0.000 1.216 156 E HN 0.663 nan 8.360 nan 0.000 0.434 157 A N 2.512 125.411 122.820 0.130 0.000 2.604 157 A HA 0.784 5.099 4.320 -0.008 0.000 0.295 157 A C -1.507 176.005 177.584 -0.120 0.000 1.067 157 A CA -0.535 51.422 52.037 -0.133 0.000 0.683 157 A CB 1.183 19.767 19.000 -0.693 0.000 1.281 157 A HN 0.524 nan 8.150 nan 0.000 0.407 158 I N 0.846 121.318 120.570 -0.164 0.000 2.607 158 I HA 0.512 4.676 4.170 -0.008 0.000 0.290 158 I C -0.156 175.873 176.117 -0.147 0.000 1.129 158 I CA -0.464 60.769 61.300 -0.112 0.000 1.042 158 I CB 2.411 40.380 38.000 -0.051 0.000 1.242 158 I HN 0.587 nan 8.210 nan 0.000 0.421 159 S N 2.640 118.265 115.700 -0.124 0.000 2.532 159 S HA 0.353 4.818 4.470 -0.008 0.000 0.301 159 S C 0.081 174.645 174.600 -0.061 0.000 1.083 159 S CA -0.552 57.582 58.200 -0.110 0.000 1.025 159 S CB 1.482 64.610 63.200 -0.121 0.000 1.056 159 S HN 0.590 nan 8.310 nan 0.000 0.494 160 D N 2.270 122.640 120.400 -0.050 0.000 2.347 160 D HA 0.212 4.847 4.640 -0.008 0.000 0.215 160 D C 0.019 176.305 176.300 -0.022 0.000 0.976 160 D CA 1.086 55.068 54.000 -0.030 0.000 0.884 160 D CB 0.251 41.036 40.800 -0.024 0.000 0.915 160 D HN 0.439 nan 8.370 nan 0.000 0.526 161 K N 0.135 120.517 120.400 -0.029 0.000 2.509 161 K HA 0.217 4.532 4.320 -0.008 0.000 0.266 161 K C -1.280 175.301 176.600 -0.032 0.000 0.987 161 K CA -0.883 55.390 56.287 -0.022 0.000 0.868 161 K CB 1.980 34.467 32.500 -0.021 0.000 1.421 161 K HN -0.243 nan 8.250 nan 0.000 0.444 162 D N 1.511 121.895 120.400 -0.026 0.000 2.450 162 D HA 0.096 4.731 4.640 -0.008 0.000 0.247 162 D C 0.046 176.305 176.300 -0.068 0.000 1.162 162 D CA 0.872 54.854 54.000 -0.029 0.000 0.879 162 D CB 1.305 42.098 40.800 -0.012 0.000 1.163 162 D HN 0.398 nan 8.370 nan 0.000 0.472 163 T N -0.059 114.468 114.554 -0.045 0.000 2.606 163 T HA 0.568 4.913 4.350 -0.008 0.000 0.289 163 T C -1.464 173.252 174.700 0.027 0.000 1.113 163 T CA -0.493 61.579 62.100 -0.046 0.000 1.106 163 T CB 0.766 69.626 68.868 -0.013 0.000 1.611 163 T HN 0.147 nan 8.240 nan 0.000 0.471 164 V N 0.240 120.221 119.914 0.112 0.000 2.823 164 V HA 0.976 5.091 4.120 -0.008 0.000 0.312 164 V C -1.433 174.812 176.094 0.252 0.000 1.072 164 V CA -0.853 61.538 62.300 0.152 0.000 0.937 164 V CB 1.630 33.528 31.823 0.125 0.000 1.013 164 V HN 0.772 nan 8.190 nan 0.000 0.430 165 F N 2.922 122.832 119.950 -0.066 0.000 2.623 165 F HA 0.721 5.243 4.527 -0.009 0.000 0.323 165 F C -0.606 175.038 175.800 -0.260 0.000 1.158 165 F CA -0.441 57.423 58.000 -0.226 0.000 1.030 165 F CB 2.192 40.963 39.000 -0.382 0.000 1.280 165 F HN 0.790 nan 8.300 nan 0.000 0.474 166 N N 5.866 124.120 118.700 -0.744 0.000 2.968 166 N HA 0.236 4.971 4.740 -0.008 0.000 0.192 166 N C -3.249 171.950 175.510 -0.519 0.000 1.357 166 N CA -0.974 51.802 53.050 -0.456 0.000 1.069 166 N CB 1.275 39.666 38.487 -0.158 0.000 1.596 166 N HN 0.144 nan 8.380 nan 0.000 0.588 167 P HA 0.349 nan 4.420 nan 0.000 0.277 167 P C -0.313 176.731 177.300 -0.427 0.000 1.276 167 P CA -0.039 62.715 63.100 -0.577 0.000 0.788 167 P CB 1.323 32.641 31.700 -0.637 0.000 1.114 168 T N -2.422 111.990 114.554 -0.238 0.000 2.769 168 T HA 0.592 4.937 4.350 -0.008 0.000 0.306 168 T C -1.112 173.653 174.700 0.108 0.000 1.400 168 T CA -0.600 61.441 62.100 -0.097 0.000 1.007 168 T CB 0.719 69.559 68.868 -0.047 0.000 1.392 168 T HN 0.469 nan 8.240 nan 0.000 0.500 169 G N 0.921 109.849 108.800 0.212 0.000 2.335 169 G HA2 0.430 4.385 3.960 -0.008 0.000 0.314 169 G HA3 0.430 4.385 3.960 -0.008 0.000 0.314 169 G C -0.195 174.801 174.900 0.160 0.000 1.129 169 G CA -0.153 45.109 45.100 0.269 0.000 0.912 169 G HN 0.771 nan 8.290 nan 0.000 0.443 170 H N 3.195 122.285 119.070 0.034 0.000 2.591 170 H HA 0.210 4.761 4.556 -0.008 0.000 0.302 170 H C 0.430 175.679 175.328 -0.131 0.000 1.163 170 H CA -0.185 55.808 56.048 -0.091 0.000 1.049 170 H CB 0.691 30.367 29.762 -0.144 0.000 1.543 170 H HN 0.297 nan 8.280 nan 0.000 0.523 171 V N 1.545 121.410 119.914 -0.082 0.000 2.811 171 V HA 0.060 4.175 4.120 -0.008 0.000 0.302 171 V C -0.812 175.063 176.094 -0.364 0.000 1.063 171 V CA 0.046 62.251 62.300 -0.158 0.000 1.088 171 V CB 0.670 32.386 31.823 -0.178 0.000 0.982 171 V HN 0.304 nan 8.190 nan 0.000 0.485 172 Y N 5.579 125.725 120.300 -0.255 0.000 2.341 172 Y HA 0.540 5.085 4.550 -0.009 0.000 0.338 172 Y C -0.154 175.544 175.900 -0.337 0.000 0.965 172 Y CA -0.357 57.613 58.100 -0.217 0.000 1.108 172 Y CB 1.639 40.041 38.460 -0.097 0.000 1.180 172 Y HN 0.576 nan 8.280 nan 0.000 0.458 173 F N 2.330 122.373 119.950 0.156 0.000 2.399 173 F HA 0.427 4.949 4.527 -0.008 0.000 0.328 173 F C 0.267 176.110 175.800 0.071 0.000 1.084 173 F CA -0.559 57.527 58.000 0.144 0.000 1.053 173 F CB 1.239 40.371 39.000 0.219 0.000 1.209 173 F HN 0.435 nan 8.300 nan 0.000 0.502 174 N N 2.697 121.591 118.700 0.323 0.000 2.932 174 N HA 0.129 4.864 4.740 -0.008 0.000 0.242 174 N C -0.275 175.425 175.510 0.318 0.000 1.351 174 N CA -0.098 53.092 53.050 0.234 0.000 0.785 174 N CB 0.557 39.080 38.487 0.060 0.000 1.501 174 N HN 0.610 nan 8.380 nan 0.000 0.584 175 L N 1.008 122.557 121.223 0.543 0.000 2.549 175 L HA 0.026 4.361 4.340 -0.008 0.000 0.229 175 L C 1.557 178.487 176.870 0.099 0.000 1.158 175 L CA 0.393 55.355 54.840 0.204 0.000 0.842 175 L CB -0.177 41.861 42.059 -0.034 0.000 0.952 175 L HN 0.373 nan 8.230 nan 0.000 0.452 176 N N 0.984 119.803 118.700 0.198 0.000 2.396 176 N HA -0.078 4.657 4.740 -0.008 0.000 0.180 176 N C 1.588 177.148 175.510 0.084 0.000 1.028 176 N CA 1.189 54.310 53.050 0.118 0.000 0.893 176 N CB 0.083 38.660 38.487 0.151 0.000 0.967 176 N HN 0.432 nan 8.380 nan 0.000 0.440 177 G N 1.078 109.944 108.800 0.109 0.000 2.160 177 G HA2 -0.235 3.720 3.960 -0.008 0.000 0.251 177 G HA3 -0.235 3.720 3.960 -0.008 0.000 0.251 177 G C -0.478 174.504 174.900 0.136 0.000 1.008 177 G CA 0.486 45.656 45.100 0.116 0.000 0.724 177 G HN 0.490 nan 8.290 nan 0.000 0.514 178 D N -1.283 119.181 120.400 0.107 0.000 2.891 178 D HA 0.616 5.251 4.640 -0.008 0.000 0.224 178 D C 0.886 177.211 176.300 0.042 0.000 1.321 178 D CA 0.331 54.389 54.000 0.097 0.000 0.929 178 D CB 0.988 41.836 40.800 0.080 0.000 1.551 178 D HN 0.487 nan 8.370 nan 0.000 0.574 179 A N 2.498 125.320 122.820 0.003 0.000 2.172 179 A HA -0.056 4.259 4.320 -0.008 0.000 0.216 179 A C 1.789 179.356 177.584 -0.030 0.000 1.154 179 A CA 1.573 53.552 52.037 -0.097 0.000 0.701 179 A CB -0.223 18.657 19.000 -0.200 0.000 0.789 179 A HN 0.493 nan 8.150 nan 0.000 0.465 180 S N -0.476 115.236 115.700 0.020 0.000 2.593 180 S HA 0.070 4.535 4.470 -0.008 0.000 0.217 180 S C 0.231 174.849 174.600 0.030 0.000 0.966 180 S CA -0.115 58.104 58.200 0.031 0.000 0.914 180 S CB -0.138 63.088 63.200 0.044 0.000 0.776 180 S HN 0.568 nan 8.310 nan 0.000 0.523 181 E N 1.954 122.173 120.200 0.031 0.000 2.165 181 E HA 0.338 4.683 4.350 -0.008 0.000 0.266 181 E C -0.852 175.775 176.600 0.045 0.000 0.889 181 E CA -0.444 55.984 56.400 0.047 0.000 0.756 181 E CB 1.737 31.477 29.700 0.066 0.000 1.131 181 E HN 0.258 nan 8.360 nan 0.000 0.411 182 S N 1.437 117.167 115.700 0.050 0.000 2.563 182 S HA -0.041 4.424 4.470 -0.008 0.000 0.284 182 S C 1.174 175.816 174.600 0.070 0.000 1.331 182 S CA -0.371 57.860 58.200 0.052 0.000 1.047 182 S CB 0.703 63.947 63.200 0.074 0.000 0.859 182 S HN 0.481 nan 8.310 nan 0.000 0.514 183 V N 2.777 122.693 119.914 0.002 0.000 3.646 183 V HA 0.144 4.259 4.120 -0.008 0.000 0.277 183 V C 1.727 177.861 176.094 0.067 0.000 1.274 183 V CA 1.122 63.312 62.300 -0.184 0.000 1.164 183 V CB -1.212 30.285 31.823 -0.543 0.000 0.926 183 V HN 0.980 nan 8.190 nan 0.000 0.442 184 E N 2.942 123.281 120.200 0.231 0.000 2.267 184 E HA -0.298 4.047 4.350 -0.008 0.000 0.197 184 E C 1.618 178.336 176.600 0.197 0.000 0.998 184 E CA 1.766 58.342 56.400 0.293 0.000 0.830 184 E CB -0.621 29.294 29.700 0.359 0.000 0.751 184 E HN 0.784 nan 8.360 nan 0.000 0.491 185 N N 0.708 119.542 118.700 0.224 0.000 2.467 185 N HA -0.086 4.649 4.740 -0.008 0.000 0.184 185 N C -0.227 175.402 175.510 0.198 0.000 1.106 185 N CA 0.366 53.525 53.050 0.182 0.000 0.892 185 N CB -0.442 38.134 38.487 0.147 0.000 0.969 185 N HN 0.192 nan 8.380 nan 0.000 0.454 186 H N 0.102 119.187 119.070 0.025 0.000 2.629 186 H HA 0.559 5.110 4.556 -0.008 0.000 0.357 186 H C 0.820 176.136 175.328 -0.020 0.000 1.121 186 H CA -0.243 55.806 56.048 0.002 0.000 1.406 186 H CB 0.730 30.492 29.762 0.001 0.000 1.456 186 H HN 0.231 nan 8.280 nan 0.000 0.579 187 G N 1.099 109.953 108.800 0.089 0.000 2.377 187 G HA2 0.467 4.422 3.960 -0.008 0.000 0.299 187 G HA3 0.467 4.422 3.960 -0.008 0.000 0.299 187 G C -1.127 173.782 174.900 0.016 0.000 1.150 187 G CA -0.473 44.654 45.100 0.046 0.000 0.847 187 G HN 0.537 nan 8.290 nan 0.000 0.501 188 L N 1.218 122.438 121.223 -0.005 0.000 2.408 188 L HA 0.763 5.098 4.340 -0.008 0.000 0.268 188 L C -0.409 176.455 176.870 -0.010 0.000 0.986 188 L CA -0.909 53.865 54.840 -0.111 0.000 0.820 188 L CB 2.147 43.953 42.059 -0.421 0.000 1.303 188 L HN 0.537 nan 8.230 nan 0.000 0.411 189 R N 4.154 124.619 120.500 -0.058 0.000 2.599 189 R HA 0.822 5.157 4.340 -0.008 0.000 0.295 189 R C -2.103 174.158 176.300 -0.065 0.000 0.963 189 R CA -0.844 55.253 56.100 -0.004 0.000 0.883 189 R CB 1.820 32.100 30.300 -0.034 0.000 1.171 189 R HN 0.749 nan 8.270 nan 0.000 0.450 190 L N 2.631 123.854 121.223 -0.000 0.000 2.543 190 L HA 0.484 4.819 4.340 -0.008 0.000 0.265 190 L C -1.155 175.714 176.870 -0.002 0.000 0.945 190 L CA -0.029 54.779 54.840 -0.053 0.000 0.869 190 L CB 2.115 44.096 42.059 -0.131 0.000 1.294 190 L HN 0.727 nan 8.230 nan 0.000 0.405 191 A N 4.320 127.127 122.820 -0.023 0.000 3.074 191 A HA 0.780 5.095 4.320 -0.008 0.000 0.251 191 A C 0.237 177.848 177.584 0.044 0.000 1.695 191 A CA 0.432 52.471 52.037 0.002 0.000 1.343 191 A CB -1.019 17.967 19.000 -0.024 0.000 1.078 191 A HN 1.115 nan 8.150 nan 0.000 0.644 192 A N -0.551 122.321 122.820 0.087 0.000 2.422 192 A HA 0.662 4.977 4.320 -0.008 0.000 0.302 192 A C 0.523 178.200 177.584 0.155 0.000 1.041 192 A CA -0.257 51.872 52.037 0.152 0.000 0.708 192 A CB 1.128 20.291 19.000 0.271 0.000 1.257 192 A HN 0.374 nan 8.150 nan 0.000 0.414 193 S N 0.629 116.405 115.700 0.126 0.000 2.540 193 S HA 0.239 4.704 4.470 -0.008 0.000 0.222 193 S C 0.590 175.251 174.600 0.101 0.000 1.008 193 S CA 0.108 58.363 58.200 0.090 0.000 0.939 193 S CB 0.179 63.412 63.200 0.055 0.000 0.865 193 S HN 0.718 nan 8.310 nan 0.000 0.499 194 R N 0.415 121.003 120.500 0.146 0.000 2.836 194 R HA 0.738 5.073 4.340 -0.008 0.000 0.269 194 R C -1.086 175.346 176.300 0.219 0.000 1.010 194 R CA -0.819 55.377 56.100 0.160 0.000 0.930 194 R CB 1.698 32.071 30.300 0.121 0.000 1.218 194 R HN 0.313 nan 8.270 nan 0.000 0.473 195 F N -2.070 117.804 119.950 -0.127 0.000 2.685 195 F HA 0.727 5.249 4.527 -0.008 0.000 0.315 195 F C -1.477 174.215 175.800 -0.179 0.000 1.126 195 F CA -1.436 56.385 58.000 -0.298 0.000 0.950 195 F CB 1.399 39.946 39.000 -0.756 0.000 1.360 195 F HN 0.125 nan 8.300 nan 0.000 0.469 196 V N 3.457 123.054 119.914 -0.529 0.000 2.311 196 V HA 0.362 4.477 4.120 -0.008 0.000 0.275 196 V C -2.168 173.482 176.094 -0.740 0.000 1.022 196 V CA -1.823 60.174 62.300 -0.505 0.000 0.830 196 V CB 0.781 32.466 31.823 -0.231 0.000 1.012 196 V HN 0.510 nan 8.190 nan 0.000 0.452 197 P HA 0.258 nan 4.420 nan 0.000 0.272 197 P C -0.652 176.523 177.300 -0.208 0.000 1.223 197 P CA -0.146 62.634 63.100 -0.533 0.000 0.784 197 P CB 1.000 32.496 31.700 -0.340 0.000 0.923 198 L N 2.263 123.439 121.223 -0.079 0.000 2.343 198 L HA 0.330 4.665 4.340 -0.008 0.000 0.275 198 L C 2.074 178.920 176.870 -0.040 0.000 1.056 198 L CA -0.628 54.164 54.840 -0.080 0.000 0.804 198 L CB 1.009 43.006 42.059 -0.104 0.000 1.203 198 L HN 0.439 nan 8.230 nan 0.000 0.440 199 K N 0.751 121.124 120.400 -0.045 0.000 2.026 199 K HA -0.134 4.181 4.320 -0.008 0.000 0.208 199 K C -0.090 176.505 176.600 -0.008 0.000 1.048 199 K CA 1.932 58.203 56.287 -0.026 0.000 0.929 199 K CB 0.280 32.763 32.500 -0.030 0.000 0.713 199 K HN 0.926 nan 8.250 nan 0.000 0.439 200 D N -3.020 117.375 120.400 -0.010 0.000 3.213 200 D HA -0.115 4.520 4.640 -0.008 0.000 0.357 200 D C 0.197 176.498 176.300 0.001 0.000 1.446 200 D CA -0.462 53.541 54.000 0.005 0.000 0.893 200 D CB -0.169 40.633 40.800 0.004 0.000 1.466 200 D HN -0.072 nan 8.370 nan 0.000 0.541 201 Q N 0.000 119.806 119.800 0.010 0.000 2.443 201 Q HA -0.067 4.268 4.340 -0.008 0.000 0.213 201 Q C 1.375 177.372 176.000 -0.004 0.000 0.982 201 Q CA 2.507 58.316 55.803 0.011 0.000 0.894 201 Q CB -1.923 26.831 28.738 0.027 0.000 0.947 201 Q HN 0.690 nan 8.270 nan 0.000 0.480 202 T N -2.731 111.814 114.554 -0.015 0.000 3.088 202 T HA 0.086 4.431 4.350 -0.008 0.000 0.259 202 T C 0.220 174.890 174.700 -0.050 0.000 1.122 202 T CA 0.529 62.613 62.100 -0.026 0.000 1.095 202 T CB -0.180 68.673 68.868 -0.025 0.000 0.930 202 T HN 0.483 nan 8.240 nan 0.000 0.508 203 E N 0.388 120.555 120.200 -0.055 0.000 3.413 203 E HA -0.166 4.179 4.350 -0.008 0.000 0.300 203 E C 0.154 176.694 176.600 -0.099 0.000 0.891 203 E CA 0.583 56.929 56.400 -0.089 0.000 1.050 203 E CB -2.141 27.491 29.700 -0.114 0.000 1.534 203 E HN 0.910 nan 8.360 nan 0.000 0.436 204 I N -1.969 118.556 120.570 -0.076 0.000 2.823 204 I HA 0.320 4.485 4.170 -0.008 0.000 0.290 204 I C 1.234 177.304 176.117 -0.077 0.000 1.091 204 I CA -1.190 60.066 61.300 -0.073 0.000 1.365 204 I CB 0.537 38.505 38.000 -0.054 0.000 1.427 204 I HN -0.120 nan 8.210 nan 0.000 0.583 205 V N 2.213 122.079 119.914 -0.079 0.000 2.843 205 V HA 0.183 4.298 4.120 -0.008 0.000 0.305 205 V C 1.479 177.531 176.094 -0.070 0.000 1.065 205 V CA -0.227 62.022 62.300 -0.086 0.000 1.116 205 V CB 0.891 32.660 31.823 -0.089 0.000 0.968 205 V HN 1.016 nan 8.190 nan 0.000 0.487 206 R N 2.544 122.997 120.500 -0.080 0.000 2.115 206 R HA 0.181 4.516 4.340 -0.008 0.000 0.230 206 R C 1.573 177.842 176.300 -0.052 0.000 1.111 206 R CA 1.734 57.797 56.100 -0.061 0.000 0.976 206 R CB -0.274 29.986 30.300 -0.067 0.000 0.870 206 R HN 1.476 nan 8.270 nan 0.000 0.445 207 G N -0.003 108.761 108.800 -0.061 0.000 2.296 207 G HA2 -0.176 3.779 3.960 -0.008 0.000 0.188 207 G HA3 -0.176 3.779 3.960 -0.008 0.000 0.188 207 G C -0.713 174.161 174.900 -0.044 0.000 1.000 207 G CA 0.064 45.137 45.100 -0.045 0.000 0.672 207 G HN 0.561 nan 8.290 nan 0.000 0.483 208 D N -0.053 120.311 120.400 -0.059 0.000 2.493 208 D HA 0.656 5.291 4.640 -0.008 0.000 0.239 208 D C -0.412 175.844 176.300 -0.074 0.000 1.049 208 D CA -0.905 53.065 54.000 -0.051 0.000 1.008 208 D CB 1.797 42.575 40.800 -0.035 0.000 1.398 208 D HN 0.215 nan 8.370 nan 0.000 0.513 209 I N 0.420 120.964 120.570 -0.044 0.000 2.404 209 I HA 0.317 4.482 4.170 -0.008 0.000 0.293 209 I C -0.462 175.658 176.117 0.005 0.000 0.992 209 I CA -1.094 60.185 61.300 -0.036 0.000 1.149 209 I CB 2.033 40.028 38.000 -0.009 0.000 1.315 209 I HN 0.097 nan 8.210 nan 0.000 0.446 210 V N 4.597 124.539 119.914 0.047 0.000 2.555 210 V HA 0.263 4.378 4.120 -0.008 0.000 0.302 210 V C -0.135 176.075 176.094 0.193 0.000 1.038 210 V CA -0.768 61.621 62.300 0.148 0.000 0.887 210 V CB 1.982 33.954 31.823 0.250 0.000 0.991 210 V HN 0.670 nan 8.190 nan 0.000 0.434 211 D N 3.790 124.256 120.400 0.111 0.000 2.351 211 D HA 0.221 4.856 4.640 -0.008 0.000 0.251 211 D C 0.724 177.047 176.300 0.037 0.000 1.137 211 D CA -0.165 53.878 54.000 0.073 0.000 0.879 211 D CB 1.458 42.283 40.800 0.041 0.000 1.181 211 D HN 0.659 nan 8.370 nan 0.000 0.448 212 I N -0.078 120.490 120.570 -0.004 0.000 4.025 212 I HA 0.239 4.404 4.170 -0.008 0.000 0.336 212 I C 0.252 176.323 176.117 -0.076 0.000 1.390 212 I CA -0.689 60.553 61.300 -0.097 0.000 1.099 212 I CB 0.069 37.942 38.000 -0.213 0.000 1.049 212 I HN -0.075 nan 8.210 nan 0.000 0.394 213 K N 3.445 123.823 120.400 -0.037 0.000 2.491 213 K HA 0.044 4.359 4.320 -0.008 0.000 0.279 213 K C 0.089 176.653 176.600 -0.061 0.000 1.026 213 K CA 0.430 56.692 56.287 -0.042 0.000 1.070 213 K CB -0.024 32.463 32.500 -0.021 0.000 0.887 213 K HN 0.362 nan 8.250 nan 0.000 0.481 214 N N 0.947 119.598 118.700 -0.081 0.000 2.758 214 N HA -0.171 4.564 4.740 -0.008 0.000 0.248 214 N C -0.392 175.058 175.510 -0.100 0.000 1.076 214 N CA 1.501 54.498 53.050 -0.088 0.000 0.696 214 N CB -1.443 37.008 38.487 -0.061 0.000 0.979 214 N HN 0.845 nan 8.380 nan 0.000 0.550 215 T N -4.323 110.150 114.554 -0.136 0.000 2.858 215 T HA 0.400 4.745 4.350 -0.008 0.000 0.285 215 T C 0.657 175.239 174.700 -0.197 0.000 1.052 215 T CA -0.626 61.388 62.100 -0.143 0.000 1.009 215 T CB 1.819 70.595 68.868 -0.154 0.000 1.241 215 T HN -0.188 nan 8.240 nan 0.000 0.542 216 D N 0.136 120.429 120.400 -0.178 0.000 2.351 216 D HA 0.034 4.669 4.640 -0.008 0.000 0.216 216 D C 1.411 177.515 176.300 -0.327 0.000 0.968 216 D CA 0.722 54.593 54.000 -0.214 0.000 0.899 216 D CB -0.056 40.674 40.800 -0.117 0.000 0.907 216 D HN 0.437 nan 8.370 nan 0.000 0.514 217 L N 0.297 121.348 121.223 -0.286 0.000 2.653 217 L HA 0.113 4.448 4.340 -0.008 0.000 0.231 217 L C 0.460 177.169 176.870 -0.268 0.000 1.153 217 L CA -0.224 54.492 54.840 -0.208 0.000 0.933 217 L CB 0.319 42.279 42.059 -0.166 0.000 1.175 217 L HN -0.237 nan 8.230 nan 0.000 0.473 218 D N -0.026 120.112 120.400 -0.437 0.000 2.339 218 D HA 0.104 4.739 4.640 -0.008 0.000 0.241 218 D C -0.003 175.975 176.300 -0.537 0.000 1.183 218 D CA -0.087 53.727 54.000 -0.311 0.000 0.859 218 D CB 0.663 41.328 40.800 -0.226 0.000 1.067 218 D HN -0.000 nan 8.370 nan 0.000 0.484 219 F N 2.284 122.174 119.950 -0.100 0.000 2.735 219 F HA 0.300 4.822 4.527 -0.009 0.000 0.304 219 F C 1.975 177.719 175.800 -0.094 0.000 1.119 219 F CA -0.481 57.449 58.000 -0.117 0.000 1.280 219 F CB 0.393 39.292 39.000 -0.169 0.000 0.994 219 F HN 0.222 nan 8.300 nan 0.000 0.520 220 R N 0.208 120.722 120.500 0.024 0.000 2.200 220 R HA -0.118 4.217 4.340 -0.008 0.000 0.234 220 R C 0.872 177.170 176.300 -0.003 0.000 1.127 220 R CA 1.007 57.114 56.100 0.011 0.000 0.989 220 R CB 0.021 30.318 30.300 -0.005 0.000 0.869 220 R HN 0.286 nan 8.270 nan 0.000 0.459 221 Q N 0.737 120.527 119.800 -0.017 0.000 2.330 221 Q HA 0.089 4.424 4.340 -0.008 0.000 0.269 221 Q C -1.223 174.778 176.000 0.001 0.000 1.022 221 Q CA -0.491 55.300 55.803 -0.020 0.000 0.796 221 Q CB 1.739 30.453 28.738 -0.040 0.000 1.271 221 Q HN 0.064 nan 8.270 nan 0.000 0.450 222 E N 3.560 123.768 120.200 0.013 0.000 2.696 222 E HA -0.142 4.203 4.350 -0.008 0.000 0.270 222 E C -1.084 175.543 176.600 0.045 0.000 0.958 222 E CA 0.956 57.380 56.400 0.041 0.000 0.964 222 E CB 0.511 30.217 29.700 0.010 0.000 0.948 222 E HN 0.541 nan 8.360 nan 0.000 0.472 223 K N 3.128 123.599 120.400 0.118 0.000 2.568 223 K HA 0.199 4.514 4.320 -0.008 0.000 0.273 223 K C -1.162 175.530 176.600 0.153 0.000 0.951 223 K CA -0.928 55.416 56.287 0.096 0.000 0.854 223 K CB 1.098 33.583 32.500 -0.026 0.000 1.424 223 K HN 0.511 nan 8.250 nan 0.000 0.427 224 Q N 1.766 121.618 119.800 0.086 0.000 2.327 224 Q HA 0.171 4.506 4.340 -0.008 0.000 0.254 224 Q C 0.948 176.987 176.000 0.066 0.000 0.952 224 Q CA -0.190 55.656 55.803 0.071 0.000 0.884 224 Q CB 1.105 29.873 28.738 0.050 0.000 1.224 224 Q HN 0.639 nan 8.270 nan 0.000 0.422 225 L N 1.562 122.773 121.223 -0.019 0.000 2.079 225 L HA -0.279 4.055 4.340 -0.008 0.000 0.210 225 L C 2.419 179.116 176.870 -0.289 0.000 1.081 225 L CA 1.519 56.205 54.840 -0.257 0.000 0.752 225 L CB -0.533 41.261 42.059 -0.441 0.000 0.896 225 L HN 0.751 nan 8.230 nan 0.000 0.433 226 S N -0.385 115.313 115.700 -0.005 0.000 2.392 226 S HA -0.291 4.174 4.470 -0.008 0.000 0.232 226 S C 1.584 176.233 174.600 0.082 0.000 1.041 226 S CA 1.944 60.228 58.200 0.139 0.000 1.026 226 S CB -0.971 62.313 63.200 0.139 0.000 0.845 226 S HN 0.540 nan 8.310 nan 0.000 0.465 227 N N 2.182 120.891 118.700 0.015 0.000 2.025 227 N HA -0.091 4.644 4.740 -0.008 0.000 0.194 227 N C 2.154 177.655 175.510 -0.014 0.000 1.044 227 N CA 1.205 54.252 53.050 -0.005 0.000 0.851 227 N CB -0.475 37.979 38.487 -0.055 0.000 1.036 227 N HN 0.581 nan 8.380 nan 0.000 0.422 228 A N 1.000 123.782 122.820 -0.063 0.000 1.940 228 A HA -0.122 4.193 4.320 -0.008 0.000 0.219 228 A C 1.883 179.489 177.584 0.037 0.000 1.176 228 A CA 1.192 53.198 52.037 -0.051 0.000 0.631 228 A CB -1.019 17.964 19.000 -0.028 0.000 0.814 228 A HN 0.319 nan 8.150 nan 0.000 0.446 229 F N 0.083 120.072 119.950 0.065 0.000 2.269 229 F HA -0.128 4.394 4.527 -0.009 0.000 0.301 229 F C 1.461 177.324 175.800 0.105 0.000 1.082 229 F CA 0.614 58.661 58.000 0.078 0.000 1.360 229 F CB 0.014 39.063 39.000 0.081 0.000 1.041 229 F HN 0.255 nan 8.300 nan 0.000 0.512 230 N N -0.133 118.715 118.700 0.247 0.000 2.251 230 N HA 0.008 4.743 4.740 -0.008 0.000 0.217 230 N C 0.284 175.862 175.510 0.113 0.000 1.124 230 N CA 0.103 53.252 53.050 0.166 0.000 0.843 230 N CB 0.425 38.986 38.487 0.122 0.000 1.024 230 N HN -0.017 nan 8.380 nan 0.000 0.501 231 S N 1.671 117.438 115.700 0.113 0.000 2.593 231 S HA 0.096 4.561 4.470 -0.008 0.000 0.269 231 S C 1.112 175.760 174.600 0.080 0.000 1.334 231 S CA -0.410 57.831 58.200 0.069 0.000 1.015 231 S CB 0.625 63.853 63.200 0.047 0.000 0.912 231 S HN 0.385 nan 8.310 nan 0.000 0.541 232 N N 3.150 121.883 118.700 0.055 0.000 2.230 232 N HA 0.110 4.845 4.740 -0.008 0.000 0.202 232 N C -0.030 175.514 175.510 0.056 0.000 1.119 232 N CA -0.095 52.989 53.050 0.057 0.000 0.851 232 N CB -0.517 37.995 38.487 0.042 0.000 0.990 232 N HN 0.574 nan 8.380 nan 0.000 0.497 233 M N 1.275 120.906 119.600 0.052 0.000 2.261 233 M HA -0.075 4.400 4.480 -0.008 0.000 0.350 233 M C 1.509 177.859 176.300 0.083 0.000 1.343 233 M CA 0.190 55.521 55.300 0.052 0.000 1.003 233 M CB 0.638 33.256 32.600 0.031 0.000 1.848 233 M HN 0.294 nan 8.290 nan 0.000 0.456 234 E N 2.101 122.351 120.200 0.082 0.000 2.118 234 E HA -0.258 4.087 4.350 -0.008 0.000 0.195 234 E C 1.326 178.005 176.600 0.130 0.000 0.992 234 E CA 1.447 57.903 56.400 0.094 0.000 0.804 234 E CB -0.091 29.655 29.700 0.078 0.000 0.741 234 E HN 0.642 nan 8.360 nan 0.000 0.458 235 Q N 0.419 120.315 119.800 0.159 0.000 2.124 235 Q HA -0.073 4.262 4.340 -0.008 0.000 0.202 235 Q C 2.466 178.625 176.000 0.264 0.000 0.977 235 Q CA 1.513 57.457 55.803 0.234 0.000 0.850 235 Q CB -0.201 28.717 28.738 0.301 0.000 0.901 235 Q HN 0.358 nan 8.270 nan 0.000 0.429 236 V N 1.085 121.120 119.914 0.201 0.000 2.427 236 V HA -0.235 3.880 4.120 -0.008 0.000 0.248 236 V C 2.291 178.520 176.094 0.225 0.000 1.051 236 V CA 1.527 63.966 62.300 0.231 0.000 1.048 236 V CB -0.406 31.530 31.823 0.187 0.000 0.666 236 V HN 0.378 nan 8.190 nan 0.000 0.456 237 Q N -0.763 119.141 119.800 0.173 0.000 2.119 237 Q HA -0.180 4.155 4.340 -0.008 0.000 0.201 237 Q C 2.278 178.363 176.000 0.141 0.000 0.972 237 Q CA 1.474 57.363 55.803 0.144 0.000 0.847 237 Q CB -0.237 28.565 28.738 0.107 0.000 0.903 237 Q HN 0.556 nan 8.270 nan 0.000 0.433 238 L N -0.249 121.065 121.223 0.151 0.000 2.079 238 L HA -0.134 4.201 4.340 -0.008 0.000 0.210 238 L C 1.863 178.816 176.870 0.137 0.000 1.081 238 L CA 1.505 56.423 54.840 0.132 0.000 0.752 238 L CB -0.079 42.062 42.059 0.137 0.000 0.896 238 L HN -0.030 nan 8.230 nan 0.000 0.433 239 V N -0.974 119.052 119.914 0.186 0.000 3.661 239 V HA 0.082 4.197 4.120 -0.008 0.000 0.271 239 V C 0.799 177.030 176.094 0.228 0.000 1.315 239 V CA 0.248 62.664 62.300 0.193 0.000 1.072 239 V CB -0.344 31.606 31.823 0.211 0.000 0.830 239 V HN 0.614 nan 8.190 nan 0.000 0.443 240 K N 0.508 121.053 120.400 0.241 0.000 3.181 240 K HA -0.137 4.178 4.320 -0.008 0.000 0.269 240 K C 0.338 177.178 176.600 0.400 0.000 1.097 240 K CA 0.360 56.819 56.287 0.287 0.000 0.783 240 K CB -1.646 31.000 32.500 0.245 0.000 1.267 240 K HN 0.777 nan 8.250 nan 0.000 0.484 241 G N -0.455 108.563 108.800 0.363 0.000 2.366 241 G HA2 0.237 4.192 3.960 -0.008 0.000 0.190 241 G HA3 0.237 4.192 3.960 -0.008 0.000 0.190 241 G C -1.469 173.661 174.900 0.383 0.000 1.299 241 G CA -0.630 44.682 45.100 0.353 0.000 1.056 241 G HN 0.097 nan 8.290 nan 0.000 0.468 242 I N 0.718 121.490 120.570 0.336 0.000 2.569 242 I HA 0.637 4.802 4.170 -0.008 0.000 0.296 242 I C -1.220 175.150 176.117 0.421 0.000 1.028 242 I CA -0.477 61.084 61.300 0.435 0.000 1.082 242 I CB 2.418 40.627 38.000 0.349 0.000 1.264 242 I HN 0.419 nan 8.210 nan 0.000 0.429 243 D N 3.740 124.429 120.400 0.481 0.000 3.449 243 D HA 0.279 4.914 4.640 -0.008 0.000 0.262 243 D C -1.160 175.035 176.300 -0.176 0.000 1.343 243 D CA -0.342 53.788 54.000 0.216 0.000 0.787 243 D CB 0.213 41.108 40.800 0.158 0.000 1.412 243 D HN 0.550 nan 8.370 nan 0.000 0.652 244 H N -0.940 118.275 119.070 0.242 0.000 3.016 244 H HA 0.538 5.089 4.556 -0.008 0.000 0.362 244 H C -2.523 172.888 175.328 0.139 0.000 1.233 244 H CA -1.531 54.585 56.048 0.113 0.000 1.124 244 H CB 2.019 31.824 29.762 0.071 0.000 1.850 244 H HN -0.079 nan 8.280 nan 0.000 0.549 245 P HA 0.176 nan 4.420 nan 0.000 0.286 245 P C -1.065 176.236 177.300 0.001 0.000 1.269 245 P CA -0.113 63.058 63.100 0.119 0.000 0.787 245 P CB 0.413 32.130 31.700 0.027 0.000 0.920 246 F N 2.259 122.323 119.950 0.190 0.000 2.458 246 F HA 0.380 4.902 4.527 -0.008 0.000 0.336 246 F C 0.360 176.241 175.800 0.134 0.000 1.114 246 F CA -0.715 57.403 58.000 0.197 0.000 0.987 246 F CB 1.147 40.248 39.000 0.168 0.000 1.130 246 F HN -0.010 nan 8.300 nan 0.000 0.458 247 L N 5.042 126.409 121.223 0.239 0.000 2.281 247 L HA 0.356 4.691 4.340 -0.008 0.000 0.285 247 L C -0.251 176.716 176.870 0.161 0.000 1.074 247 L CA -0.568 54.369 54.840 0.162 0.000 0.817 247 L CB 0.574 42.696 42.059 0.105 0.000 1.168 247 L HN 0.455 nan 8.230 nan 0.000 0.434 248 L N 3.235 124.533 121.223 0.125 0.000 2.416 248 L HA 0.050 4.385 4.340 -0.008 0.000 0.272 248 L C 0.986 177.898 176.870 0.070 0.000 1.161 248 L CA -0.287 54.608 54.840 0.092 0.000 0.845 248 L CB 0.709 42.807 42.059 0.064 0.000 1.119 248 L HN 0.630 nan 8.230 nan 0.000 0.464 249 D N 1.077 121.512 120.400 0.058 0.000 2.149 249 D HA -0.062 4.573 4.640 -0.008 0.000 0.201 249 D C 0.369 176.689 176.300 0.033 0.000 0.972 249 D CA 1.409 55.436 54.000 0.045 0.000 0.835 249 D CB 0.253 41.075 40.800 0.038 0.000 0.966 249 D HN 0.529 nan 8.370 nan 0.000 0.476 250 Q N 0.167 119.984 119.800 0.028 0.000 2.292 250 Q HA 0.376 4.711 4.340 -0.008 0.000 0.270 250 Q C -1.201 174.814 176.000 0.025 0.000 1.024 250 Q CA -0.711 55.106 55.803 0.024 0.000 0.768 250 Q CB 2.462 31.212 28.738 0.019 0.000 1.250 250 Q HN -0.060 nan 8.270 nan 0.000 0.447 251 L N 1.572 122.810 121.223 0.026 0.000 2.375 251 L HA 0.816 5.150 4.340 -0.008 0.000 0.271 251 L C 0.517 177.403 176.870 0.027 0.000 1.107 251 L CA 0.643 55.499 54.840 0.026 0.000 0.806 251 L CB 1.510 43.583 42.059 0.024 0.000 1.146 251 L HN 0.758 nan 8.230 nan 0.000 0.447 252 G N 1.944 110.763 108.800 0.031 0.000 2.397 252 G HA2 0.035 3.990 3.960 -0.008 0.000 0.453 252 G HA3 0.035 3.990 3.960 -0.008 0.000 0.453 252 G C -0.405 174.530 174.900 0.059 0.000 1.579 252 G CA -0.678 44.443 45.100 0.035 0.000 0.906 252 G HN 0.532 nan 8.290 nan 0.000 0.675 253 L N 0.936 122.189 121.223 0.050 0.000 2.551 253 L HA 0.162 4.496 4.340 -0.008 0.000 0.228 253 L C 2.157 179.076 176.870 0.081 0.000 1.153 253 L CA 2.387 57.267 54.840 0.067 0.000 0.851 253 L CB -0.124 41.944 42.059 0.014 0.000 0.959 253 L HN 0.699 nan 8.230 nan 0.000 0.451 254 D N -1.852 118.590 120.400 0.070 0.000 2.350 254 D HA -0.049 4.586 4.640 -0.008 0.000 0.213 254 D C 0.837 177.255 176.300 0.197 0.000 1.031 254 D CA 0.167 54.197 54.000 0.050 0.000 0.861 254 D CB -0.143 40.665 40.800 0.012 0.000 0.926 254 D HN 0.132 nan 8.370 nan 0.000 0.520 255 K N 1.305 121.855 120.400 0.250 0.000 2.156 255 K HA 0.099 4.414 4.320 -0.008 0.000 0.271 255 K C -0.382 176.311 176.600 0.154 0.000 0.995 255 K CA -0.411 55.998 56.287 0.203 0.000 0.890 255 K CB 1.452 33.999 32.500 0.080 0.000 1.073 255 K HN 0.057 nan 8.250 nan 0.000 0.454 256 E N 4.143 124.320 120.200 -0.039 0.000 2.180 256 E HA -0.009 4.335 4.350 -0.008 0.000 0.283 256 E C 0.175 176.543 176.600 -0.388 0.000 1.061 256 E CA -0.121 55.898 56.400 -0.635 0.000 0.861 256 E CB 0.833 30.249 29.700 -0.472 0.000 1.056 256 E HN 0.477 nan 8.360 nan 0.000 0.407 257 Q N 2.347 121.883 119.800 -0.441 0.000 2.339 257 Q HA 0.193 4.528 4.340 -0.008 0.000 0.205 257 Q C 0.036 175.891 176.000 -0.242 0.000 0.925 257 Q CA 0.580 56.235 55.803 -0.247 0.000 0.898 257 Q CB 1.007 29.645 28.738 -0.167 0.000 1.013 257 Q HN 0.536 nan 8.270 nan 0.000 0.504 258 A N 0.628 123.233 122.820 -0.358 0.000 2.612 258 A HA 0.718 5.033 4.320 -0.008 0.000 0.293 258 A C -1.327 176.008 177.584 -0.414 0.000 1.075 258 A CA -0.688 51.138 52.037 -0.352 0.000 0.680 258 A CB 1.922 20.670 19.000 -0.420 0.000 1.279 258 A HN 0.072 nan 8.150 nan 0.000 0.411 259 R N 1.074 121.377 120.500 -0.328 0.000 2.522 259 R HA 0.589 4.924 4.340 -0.008 0.000 0.283 259 R C -2.430 173.743 176.300 -0.212 0.000 1.074 259 R CA -0.633 55.300 56.100 -0.278 0.000 0.925 259 R CB 1.496 31.683 30.300 -0.189 0.000 1.205 259 R HN 0.730 nan 8.270 nan 0.000 0.436 260 L N 3.111 124.209 121.223 -0.208 0.000 2.313 260 L HA 0.572 4.907 4.340 -0.008 0.000 0.283 260 L C -1.208 175.627 176.870 -0.058 0.000 1.013 260 L CA 0.176 54.975 54.840 -0.068 0.000 0.816 260 L CB 2.173 44.226 42.059 -0.009 0.000 1.236 260 L HN 0.661 nan 8.230 nan 0.000 0.419 261 T N 5.403 119.940 114.554 -0.029 0.000 2.893 261 T HA 0.669 5.014 4.350 -0.008 0.000 0.293 261 T C -1.591 173.029 174.700 -0.134 0.000 1.027 261 T CA -0.379 61.678 62.100 -0.071 0.000 0.988 261 T CB 1.697 70.531 68.868 -0.057 0.000 1.043 261 T HN 0.428 nan 8.240 nan 0.000 0.461 262 L N 3.768 124.876 121.223 -0.192 0.000 2.555 262 L HA 0.439 4.774 4.340 -0.008 0.000 0.264 262 L C -0.284 176.494 176.870 -0.153 0.000 0.972 262 L CA 0.235 54.918 54.840 -0.262 0.000 0.876 262 L CB 0.238 41.999 42.059 -0.496 0.000 1.216 262 L HN 0.731 nan 8.230 nan 0.000 0.415 263 D N 1.718 122.057 120.400 -0.101 0.000 3.798 263 D HA -0.277 4.358 4.640 -0.008 0.000 0.150 263 D C 0.186 176.452 176.300 -0.057 0.000 0.953 263 D CA 1.616 55.576 54.000 -0.068 0.000 1.089 263 D CB -0.150 40.613 40.800 -0.062 0.000 0.535 263 D HN 0.631 nan 8.370 nan 0.000 0.563 264 D N 0.732 121.103 120.400 -0.049 0.000 2.347 264 D HA 0.026 4.661 4.640 -0.008 0.000 0.213 264 D C 0.289 176.569 176.300 -0.033 0.000 0.985 264 D CA 0.887 54.866 54.000 -0.035 0.000 0.879 264 D CB 0.033 40.816 40.800 -0.028 0.000 0.919 264 D HN 0.147 nan 8.370 nan 0.000 0.526 265 T N 0.244 114.765 114.554 -0.055 0.000 2.795 265 T HA 0.422 4.767 4.350 -0.008 0.000 0.282 265 T C 0.134 174.797 174.700 -0.062 0.000 0.980 265 T CA -0.596 61.468 62.100 -0.061 0.000 1.012 265 T CB 1.882 70.695 68.868 -0.090 0.000 0.936 265 T HN -0.032 nan 8.240 nan 0.000 0.457 266 S N 3.028 118.712 115.700 -0.027 0.000 2.564 266 S HA 0.764 5.229 4.470 -0.008 0.000 0.274 266 S C -1.431 173.170 174.600 0.001 0.000 1.124 266 S CA -0.963 57.223 58.200 -0.023 0.000 0.869 266 S CB 1.267 64.462 63.200 -0.009 0.000 1.105 266 S HN 0.484 nan 8.310 nan 0.000 0.472 267 I N 2.556 123.083 120.570 -0.071 0.000 2.436 267 I HA 0.446 4.611 4.170 -0.008 0.000 0.289 267 I C -0.173 175.877 176.117 -0.111 0.000 1.010 267 I CA -0.466 60.780 61.300 -0.089 0.000 1.098 267 I CB 1.683 39.484 38.000 -0.332 0.000 1.266 267 I HN 0.687 nan 8.210 nan 0.000 0.434 268 S N 4.657 120.373 115.700 0.026 0.000 2.549 268 S HA 0.717 5.182 4.470 -0.008 0.000 0.297 268 S C -0.215 174.253 174.600 -0.221 0.000 1.115 268 S CA -0.599 57.525 58.200 -0.127 0.000 1.059 268 S CB 2.514 65.720 63.200 0.010 0.000 1.046 268 S HN 0.335 nan 8.310 nan 0.000 0.506 269 V N 3.295 122.888 119.914 -0.535 0.000 2.540 269 V HA 0.592 4.707 4.120 -0.008 0.000 0.302 269 V C -1.271 174.399 176.094 -0.707 0.000 1.035 269 V CA -0.575 61.412 62.300 -0.522 0.000 0.873 269 V CB 0.921 32.435 31.823 -0.515 0.000 0.992 269 V HN 0.788 nan 8.190 nan 0.000 0.428 270 F N 2.050 121.855 119.950 -0.242 0.000 2.540 270 F HA 0.801 5.323 4.527 -0.009 0.000 0.317 270 F C 0.257 175.948 175.800 -0.182 0.000 1.104 270 F CA -0.434 57.468 58.000 -0.163 0.000 0.913 270 F CB 2.491 41.423 39.000 -0.112 0.000 1.170 270 F HN 0.499 nan 8.300 nan 0.000 0.450 271 T N -0.161 114.428 114.554 0.059 0.000 2.802 271 T HA 0.298 4.643 4.350 -0.008 0.000 0.311 271 T C -0.961 173.759 174.700 0.034 0.000 1.405 271 T CA -0.663 61.446 62.100 0.015 0.000 1.016 271 T CB 1.374 70.226 68.868 -0.026 0.000 1.352 271 T HN 0.667 nan 8.240 nan 0.000 0.498 272 D N 0.887 121.303 120.400 0.027 0.000 2.402 272 D HA 0.181 4.816 4.640 -0.008 0.000 0.216 272 D C 0.264 176.571 176.300 0.012 0.000 1.128 272 D CA -0.177 53.835 54.000 0.020 0.000 0.833 272 D CB 0.292 41.100 40.800 0.013 0.000 0.971 272 D HN 0.258 nan 8.370 nan 0.000 0.503 273 Q N 0.977 120.786 119.800 0.015 0.000 2.260 273 Q HA 0.261 4.596 4.340 -0.008 0.000 0.242 273 Q C -1.664 174.353 176.000 0.028 0.000 0.932 273 Q CA -1.731 54.082 55.803 0.017 0.000 0.891 273 Q CB 1.587 30.335 28.738 0.016 0.000 1.222 273 Q HN 0.038 nan 8.270 nan 0.000 0.453 274 P HA -0.019 nan 4.420 nan 0.000 0.235 274 P C 0.072 177.410 177.300 0.063 0.000 1.177 274 P CA 0.615 63.742 63.100 0.044 0.000 0.785 274 P CB 0.642 32.367 31.700 0.040 0.000 0.885 275 S N -0.715 115.026 115.700 0.069 0.000 2.588 275 S HA 0.654 5.119 4.470 -0.008 0.000 0.275 275 S C -1.138 173.534 174.600 0.120 0.000 1.130 275 S CA -0.851 57.411 58.200 0.104 0.000 0.855 275 S CB 1.407 64.666 63.200 0.099 0.000 1.116 275 S HN -0.129 nan 8.310 nan 0.000 0.472 276 I N 2.203 122.883 120.570 0.183 0.000 2.447 276 I HA 0.398 4.563 4.170 -0.008 0.000 0.287 276 I C -0.999 175.281 176.117 0.270 0.000 1.023 276 I CA -1.071 60.354 61.300 0.208 0.000 1.083 276 I CB 2.153 40.284 38.000 0.217 0.000 1.245 276 I HN 0.448 nan 8.210 nan 0.000 0.434 277 V N 7.506 127.540 119.914 0.199 0.000 2.368 277 V HA 0.351 4.466 4.120 -0.008 0.000 0.266 277 V C 0.201 176.397 176.094 0.169 0.000 1.045 277 V CA -0.187 62.233 62.300 0.200 0.000 0.899 277 V CB 1.022 32.913 31.823 0.112 0.000 1.006 277 V HN 0.471 nan 8.190 nan 0.000 0.470 278 I N 6.181 126.912 120.570 0.268 0.000 2.339 278 I HA 0.419 4.584 4.170 -0.008 0.000 0.290 278 I C -0.754 175.491 176.117 0.213 0.000 0.994 278 I CA -0.301 61.064 61.300 0.109 0.000 1.191 278 I CB 1.207 39.208 38.000 0.002 0.000 1.343 278 I HN 0.529 nan 8.210 nan 0.000 0.458 279 F N 5.727 125.633 119.950 -0.074 0.000 2.507 279 F HA 0.361 4.884 4.527 -0.008 0.000 0.328 279 F C 0.612 176.398 175.800 -0.023 0.000 1.136 279 F CA -0.932 57.058 58.000 -0.017 0.000 0.930 279 F CB 1.688 40.688 39.000 -0.000 0.000 1.166 279 F HN 0.416 nan 8.300 nan 0.000 0.436 280 T N 3.289 117.545 114.554 -0.496 0.000 3.268 280 T HA 0.489 4.834 4.350 -0.008 0.000 0.244 280 T C 0.722 174.985 174.700 -0.728 0.000 0.915 280 T CA -0.004 61.811 62.100 -0.474 0.000 0.935 280 T CB -0.549 68.215 68.868 -0.174 0.000 1.110 280 T HN 1.619 nan 8.240 nan 0.000 0.573 281 A N 1.616 123.681 122.820 -1.259 0.000 2.511 281 A HA -0.182 4.133 4.320 -0.008 0.000 0.297 281 A C 0.719 177.762 177.584 -0.901 0.000 1.476 281 A CA 0.272 51.669 52.037 -1.067 0.000 0.757 281 A CB -2.318 16.471 19.000 -0.351 0.000 1.072 281 A HN 0.686 nan 8.150 nan 0.000 0.413 282 N N 0.193 118.312 118.700 -0.969 0.000 3.115 282 N HA 0.250 4.985 4.740 -0.008 0.000 0.305 282 N C 0.149 175.617 175.510 -0.070 0.000 1.305 282 N CA 0.269 53.070 53.050 -0.416 0.000 1.154 282 N CB -0.610 37.848 38.487 -0.047 0.000 1.454 282 N HN 0.661 nan 8.380 nan 0.000 0.551 283 F N -0.303 119.769 119.950 0.203 0.000 2.731 283 F HA 0.199 4.720 4.527 -0.009 0.000 0.304 283 F C 2.022 177.920 175.800 0.163 0.000 1.133 283 F CA -0.261 57.859 58.000 0.200 0.000 1.380 283 F CB -0.204 38.880 39.000 0.140 0.000 1.079 283 F HN 0.228 nan 8.300 nan 0.000 0.550 284 G N 1.043 110.051 108.800 0.348 0.000 2.651 284 G HA2 -0.383 3.572 3.960 -0.008 0.000 0.315 284 G HA3 -0.383 3.572 3.960 -0.008 0.000 0.315 284 G C 0.702 175.630 174.900 0.046 0.000 1.258 284 G CA 0.790 45.883 45.100 -0.012 0.000 1.002 284 G HN 0.299 nan 8.290 nan 0.000 0.551 285 D N 0.886 121.302 120.400 0.027 0.000 2.339 285 D HA 0.191 4.825 4.640 -0.008 0.000 0.217 285 D C 2.402 178.732 176.300 0.049 0.000 1.050 285 D CA 0.132 54.147 54.000 0.025 0.000 0.856 285 D CB 0.142 40.943 40.800 0.001 0.000 0.922 285 D HN 0.339 nan 8.370 nan 0.000 0.518 286 L N 0.976 122.254 121.223 0.091 0.000 2.030 286 L HA -0.261 4.074 4.340 -0.008 0.000 0.222 286 L C 1.254 178.138 176.870 0.023 0.000 1.082 286 L CA 2.122 56.998 54.840 0.060 0.000 0.785 286 L CB -0.604 41.503 42.059 0.080 0.000 0.895 286 L HN 0.324 nan 8.230 nan 0.000 0.439 287 G N 0.048 108.872 108.800 0.040 0.000 2.246 287 G HA2 -0.258 3.697 3.960 -0.008 0.000 0.273 287 G HA3 -0.258 3.697 3.960 -0.008 0.000 0.273 287 G C 0.253 175.162 174.900 0.015 0.000 1.055 287 G CA 0.510 45.629 45.100 0.032 0.000 0.851 287 G HN 0.412 nan 8.290 nan 0.000 0.500 288 T N 0.479 115.035 114.554 0.004 0.000 2.933 288 T HA 0.249 4.594 4.350 -0.008 0.000 0.306 288 T C 1.074 175.804 174.700 0.049 0.000 1.045 288 T CA 0.188 62.277 62.100 -0.019 0.000 1.143 288 T CB 0.632 69.495 68.868 -0.009 0.000 1.003 288 T HN 0.298 nan 8.240 nan 0.000 0.540 289 L N 4.321 125.499 121.223 -0.075 0.000 2.278 289 L HA 0.310 4.645 4.340 -0.008 0.000 0.287 289 L C -0.913 175.885 176.870 -0.119 0.000 1.072 289 L CA -0.359 54.455 54.840 -0.045 0.000 0.819 289 L CB 0.245 42.248 42.059 -0.094 0.000 1.176 289 L HN 0.706 nan 8.230 nan 0.000 0.435 290 Y N 2.918 123.202 120.300 -0.026 0.000 2.338 290 Y HA 0.305 4.850 4.550 -0.009 0.000 0.328 290 Y C 0.262 176.065 175.900 -0.162 0.000 0.965 290 Y CA -0.876 57.114 58.100 -0.183 0.000 1.208 290 Y CB 0.643 38.907 38.460 -0.327 0.000 1.132 290 Y HN 0.508 nan 8.280 nan 0.000 0.469 291 H N 2.574 121.740 119.070 0.160 0.000 2.770 291 H HA -0.217 4.335 4.556 -0.008 0.000 0.309 291 H C 0.579 175.960 175.328 0.088 0.000 1.206 291 H CA 0.879 56.993 56.048 0.111 0.000 1.147 291 H CB -1.628 28.211 29.762 0.127 0.000 1.422 291 H HN 1.010 nan 8.280 nan 0.000 0.420 292 E N -1.989 118.284 120.200 0.123 0.000 3.673 292 E HA -0.212 4.132 4.350 -0.008 0.000 0.309 292 E C -0.120 176.531 176.600 0.084 0.000 0.819 292 E CA 1.246 57.691 56.400 0.077 0.000 1.111 292 E CB -0.227 29.515 29.700 0.070 0.000 1.561 292 E HN 0.459 nan 8.360 nan 0.000 0.450 293 K N 1.379 121.851 120.400 0.120 0.000 2.213 293 K HA 0.294 4.609 4.320 -0.008 0.000 0.270 293 K C -0.084 176.581 176.600 0.108 0.000 1.002 293 K CA -0.574 55.779 56.287 0.109 0.000 0.868 293 K CB 1.575 34.151 32.500 0.127 0.000 1.093 293 K HN -0.049 nan 8.250 nan 0.000 0.454 294 K N 2.925 123.370 120.400 0.074 0.000 2.383 294 K HA -0.042 4.273 4.320 -0.008 0.000 0.286 294 K C 0.036 176.683 176.600 0.078 0.000 1.051 294 K CA 0.017 56.344 56.287 0.068 0.000 0.974 294 K CB 0.586 33.109 32.500 0.039 0.000 0.968 294 K HN 0.439 nan 8.250 nan 0.000 0.475 295 Q N 3.455 123.320 119.800 0.109 0.000 2.332 295 Q HA 0.140 4.475 4.340 -0.008 0.000 0.263 295 Q C -0.499 175.536 176.000 0.058 0.000 0.979 295 Q CA -0.656 55.191 55.803 0.073 0.000 0.885 295 Q CB 0.945 29.738 28.738 0.091 0.000 1.218 295 Q HN 0.519 nan 8.270 nan 0.000 0.405 296 V N 1.683 121.616 119.914 0.032 0.000 2.713 296 V HA 0.327 4.442 4.120 -0.008 0.000 0.307 296 V C -0.291 175.831 176.094 0.045 0.000 1.052 296 V CA -0.865 61.458 62.300 0.038 0.000 0.967 296 V CB 1.299 33.133 31.823 0.018 0.000 1.019 296 V HN 0.957 nan 8.190 nan 0.000 0.459 297 H N 3.052 122.066 119.070 -0.094 0.000 3.094 297 H HA 0.159 4.709 4.556 -0.009 0.000 0.320 297 H C 0.753 175.921 175.328 -0.267 0.000 1.000 297 H CA 1.840 57.760 56.048 -0.214 0.000 1.413 297 H CB -0.509 29.029 29.762 -0.373 0.000 1.405 297 H HN 1.040 nan 8.280 nan 0.000 0.586 298 H N 0.477 119.187 119.070 -0.600 0.000 3.257 298 H HA -0.151 4.400 4.556 -0.009 0.000 0.222 298 H C 1.177 176.336 175.328 -0.281 0.000 1.143 298 H CA 0.173 55.888 56.048 -0.555 0.000 1.152 298 H CB -1.323 27.994 29.762 -0.741 0.000 1.188 298 H HN 0.816 nan 8.280 nan 0.000 0.315 299 G N 0.859 109.602 108.800 -0.095 0.000 3.414 299 G HA2 0.467 4.422 3.960 -0.008 0.000 0.258 299 G HA3 0.467 4.422 3.960 -0.008 0.000 0.258 299 G C 0.600 175.403 174.900 -0.161 0.000 1.348 299 G CA 0.584 45.625 45.100 -0.099 0.000 1.319 299 G HN 0.631 nan 8.290 nan 0.000 0.555 300 G N -0.740 107.966 108.800 -0.157 0.000 2.377 300 G HA2 0.447 4.402 3.960 -0.008 0.000 0.297 300 G HA3 0.447 4.402 3.960 -0.008 0.000 0.297 300 G C -1.879 173.001 174.900 -0.034 0.000 1.547 300 G CA -0.698 44.339 45.100 -0.105 0.000 0.833 300 G HN 0.579 nan 8.290 nan 0.000 0.583 301 I N 0.685 121.297 120.570 0.070 0.000 2.722 301 I HA 0.695 4.860 4.170 -0.008 0.000 0.292 301 I C 0.006 176.015 176.117 -0.179 0.000 1.267 301 I CA -0.583 60.656 61.300 -0.102 0.000 1.036 301 I CB 2.403 40.243 38.000 -0.267 0.000 1.281 301 I HN 0.912 nan 8.210 nan 0.000 0.423 302 T N 2.627 116.971 114.554 -0.350 0.000 2.944 302 T HA 0.613 4.958 4.350 -0.008 0.000 0.284 302 T C -0.677 173.635 174.700 -0.646 0.000 1.010 302 T CA -0.391 61.445 62.100 -0.439 0.000 1.025 302 T CB 1.359 69.927 68.868 -0.500 0.000 1.079 302 T HN 0.346 nan 8.240 nan 0.000 0.516 303 F N 0.738 120.754 119.950 0.110 0.000 2.660 303 F HA 0.560 5.082 4.527 -0.008 0.000 0.352 303 F C 0.551 176.438 175.800 0.144 0.000 1.257 303 F CA -1.080 57.018 58.000 0.164 0.000 1.200 303 F CB 0.676 39.861 39.000 0.308 0.000 1.473 303 F HN 0.877 nan 8.300 nan 0.000 0.561 304 A N 1.398 124.296 122.820 0.129 0.000 2.376 304 A HA 0.452 4.767 4.320 -0.008 0.000 0.298 304 A C -0.073 177.581 177.584 0.117 0.000 1.271 304 A CA -0.344 51.743 52.037 0.083 0.000 0.926 304 A CB -0.553 18.427 19.000 -0.032 0.000 1.141 304 A HN 0.695 nan 8.150 nan 0.000 0.539 305 C N 3.252 122.627 119.300 0.125 0.000 2.514 305 C HA 0.644 5.099 4.460 -0.008 0.000 0.392 305 C C 0.538 175.544 174.990 0.026 0.000 1.294 305 C CA -0.186 58.877 59.018 0.076 0.000 1.957 305 C CB -0.951 26.814 27.740 0.043 0.000 2.541 305 C HN 1.009 nan 8.230 nan 0.000 0.569 306 Q N 1.104 120.921 119.800 0.027 0.000 2.975 306 Q HA 0.468 4.803 4.340 -0.008 0.000 0.324 306 Q C -1.944 174.068 176.000 0.021 0.000 0.830 306 Q CA -0.866 54.935 55.803 -0.003 0.000 0.818 306 Q CB 0.688 29.409 28.738 -0.029 0.000 1.440 306 Q HN 0.272 nan 8.270 nan 0.000 0.475 307 V N 1.938 121.862 119.914 0.016 0.000 2.530 307 V HA 0.232 4.346 4.120 -0.008 0.000 0.282 307 V C 0.387 176.494 176.094 0.022 0.000 1.048 307 V CA 0.172 62.489 62.300 0.028 0.000 0.997 307 V CB 1.316 33.160 31.823 0.034 0.000 0.987 307 V HN 0.728 nan 8.190 nan 0.000 0.477 308 S N 7.345 123.062 115.700 0.028 0.000 2.561 308 S HA 0.085 4.550 4.470 -0.008 0.000 0.294 308 S C -2.051 172.550 174.600 0.003 0.000 1.294 308 S CA -0.697 57.515 58.200 0.020 0.000 1.055 308 S CB 0.409 63.619 63.200 0.016 0.000 0.819 308 S HN 0.617 nan 8.310 nan 0.000 0.503 309 P HA 0.317 nan 4.420 nan 0.000 0.272 309 P C 0.798 178.080 177.300 -0.031 0.000 1.230 309 P CA 0.555 63.642 63.100 -0.022 0.000 0.788 309 P CB 0.281 31.958 31.700 -0.038 0.000 0.949 310 G N 0.514 109.295 108.800 -0.031 0.000 2.176 310 G HA2 -0.272 3.683 3.960 -0.008 0.000 0.232 310 G HA3 -0.272 3.683 3.960 -0.008 0.000 0.232 310 G C 1.047 175.934 174.900 -0.022 0.000 0.986 310 G CA 0.444 45.523 45.100 -0.034 0.000 0.643 310 G HN 0.601 nan 8.290 nan 0.000 0.522 311 S N -0.019 115.675 115.700 -0.010 0.000 2.474 311 S HA 0.027 4.492 4.470 -0.008 0.000 0.235 311 S C 1.676 176.276 174.600 0.000 0.000 0.997 311 S CA 1.667 59.866 58.200 -0.001 0.000 0.949 311 S CB -0.043 63.163 63.200 0.009 0.000 0.766 311 S HN 0.448 nan 8.310 nan 0.000 0.517 312 E N 1.219 121.417 120.200 -0.002 0.000 2.204 312 E HA -0.061 4.284 4.350 -0.008 0.000 0.195 312 E C 2.001 178.599 176.600 -0.004 0.000 0.990 312 E CA 1.180 57.580 56.400 -0.000 0.000 0.821 312 E CB -0.192 29.506 29.700 -0.003 0.000 0.750 312 E HN 0.564 nan 8.360 nan 0.000 0.477 313 Q N -0.885 118.908 119.800 -0.011 0.000 2.402 313 Q HA 0.305 4.640 4.340 -0.008 0.000 0.231 313 Q C 0.028 176.021 176.000 -0.013 0.000 0.888 313 Q CA 0.427 56.221 55.803 -0.014 0.000 0.938 313 Q CB 1.049 29.774 28.738 -0.022 0.000 1.086 313 Q HN 0.176 nan 8.270 nan 0.000 0.543 314 I N 1.586 122.148 120.570 -0.014 0.000 2.668 314 I HA 0.225 4.390 4.170 -0.008 0.000 0.276 314 I C -1.967 174.147 176.117 -0.004 0.000 1.139 314 I CA -1.789 59.503 61.300 -0.012 0.000 1.133 314 I CB 1.515 39.502 38.000 -0.022 0.000 1.327 314 I HN -0.099 nan 8.210 nan 0.000 0.520 315 P HA -0.200 nan 4.420 nan 0.000 0.217 315 P C 1.033 178.338 177.300 0.010 0.000 1.151 315 P CA 1.535 64.639 63.100 0.007 0.000 0.849 315 P CB 0.276 31.981 31.700 0.008 0.000 0.787 316 E N -0.436 119.768 120.200 0.007 0.000 2.331 316 E HA -0.122 4.222 4.350 -0.008 0.000 0.199 316 E C 1.916 178.523 176.600 0.012 0.000 1.008 316 E CA 0.665 57.071 56.400 0.010 0.000 0.843 316 E CB -1.131 28.574 29.700 0.008 0.000 0.761 316 E HN 0.304 nan 8.360 nan 0.000 0.507 317 L N -0.607 120.621 121.223 0.009 0.000 2.275 317 L HA 0.082 4.417 4.340 -0.008 0.000 0.215 317 L C 1.180 178.062 176.870 0.020 0.000 1.119 317 L CA 0.611 55.458 54.840 0.012 0.000 0.790 317 L CB -0.436 41.626 42.059 0.005 0.000 0.919 317 L HN 0.300 nan 8.230 nan 0.000 0.443 318 G N -0.574 108.238 108.800 0.020 0.000 2.346 318 G HA2 0.018 3.973 3.960 -0.008 0.000 0.294 318 G HA3 0.018 3.973 3.960 -0.008 0.000 0.294 318 G C -2.102 172.816 174.900 0.030 0.000 1.294 318 G CA -0.512 44.604 45.100 0.027 0.000 0.962 318 G HN 0.003 nan 8.290 nan 0.000 0.508 319 D N -0.595 119.829 120.400 0.040 0.000 2.736 319 D HA 0.497 5.132 4.640 -0.008 0.000 0.243 319 D C 1.097 177.435 176.300 0.063 0.000 1.304 319 D CA -0.368 53.659 54.000 0.045 0.000 0.934 319 D CB 0.950 41.776 40.800 0.043 0.000 1.382 319 D HN 0.949 nan 8.370 nan 0.000 0.571 320 I N 1.394 122.001 120.570 0.062 0.000 3.806 320 I HA 0.245 4.409 4.170 -0.008 0.000 0.321 320 I C 0.528 176.704 176.117 0.099 0.000 1.315 320 I CA -0.553 60.797 61.300 0.083 0.000 1.148 320 I CB -0.268 37.767 38.000 0.058 0.000 1.028 320 I HN 0.213 nan 8.210 nan 0.000 0.415 321 S N 1.846 117.596 115.700 0.083 0.000 2.585 321 S HA 0.434 4.899 4.470 -0.008 0.000 0.273 321 S C -0.558 174.103 174.600 0.102 0.000 1.339 321 S CA -0.567 57.680 58.200 0.079 0.000 1.028 321 S CB 1.699 64.930 63.200 0.052 0.000 0.906 321 S HN 0.402 nan 8.310 nan 0.000 0.528 322 L N 2.802 124.076 121.223 0.086 0.000 2.415 322 L HA 0.533 4.868 4.340 -0.008 0.000 0.268 322 L C -0.797 176.095 176.870 0.037 0.000 0.984 322 L CA -0.447 54.443 54.840 0.083 0.000 0.853 322 L CB 1.403 43.508 42.059 0.077 0.000 1.215 322 L HN 0.660 nan 8.230 nan 0.000 0.419 323 K N 3.502 123.923 120.400 0.036 0.000 2.237 323 K HA 0.519 4.834 4.320 -0.008 0.000 0.270 323 K C 0.096 176.700 176.600 0.006 0.000 1.015 323 K CA -0.168 56.131 56.287 0.019 0.000 0.949 323 K CB 0.970 33.484 32.500 0.023 0.000 0.976 323 K HN 0.745 nan 8.250 nan 0.000 0.472 324 A N 0.954 123.773 122.820 -0.001 0.000 2.584 324 A HA 0.316 4.631 4.320 -0.008 0.000 0.239 324 A C 1.379 178.960 177.584 -0.004 0.000 1.043 324 A CA 1.138 53.170 52.037 -0.008 0.000 0.756 324 A CB -0.844 18.153 19.000 -0.006 0.000 0.963 324 A HN 0.940 nan 8.150 nan 0.000 0.511 325 G N 1.301 110.094 108.800 -0.011 0.000 2.267 325 G HA2 -0.212 3.743 3.960 -0.008 0.000 0.257 325 G HA3 -0.212 3.743 3.960 -0.008 0.000 0.257 325 G C 0.140 175.042 174.900 0.003 0.000 0.998 325 G CA 0.458 45.555 45.100 -0.004 0.000 0.620 325 G HN 0.863 nan 8.290 nan 0.000 0.529 326 E N 0.681 120.887 120.200 0.010 0.000 2.354 326 E HA 0.373 4.718 4.350 -0.008 0.000 0.269 326 E C 0.234 176.853 176.600 0.032 0.000 1.036 326 E CA -0.331 56.084 56.400 0.025 0.000 0.876 326 E CB 1.405 31.127 29.700 0.038 0.000 1.009 326 E HN 0.451 nan 8.360 nan 0.000 0.416 327 K N 3.231 123.655 120.400 0.041 0.000 2.253 327 K HA 0.098 4.413 4.320 -0.008 0.000 0.277 327 K C -0.982 175.675 176.600 0.095 0.000 1.053 327 K CA -0.464 55.856 56.287 0.056 0.000 0.892 327 K CB 0.366 32.893 32.500 0.046 0.000 1.102 327 K HN 0.439 nan 8.250 nan 0.000 0.469 328 Y N 3.440 123.736 120.300 -0.006 0.000 2.309 328 Y HA 0.171 4.716 4.550 -0.008 0.000 0.327 328 Y C -0.599 175.337 175.900 0.060 0.000 1.172 328 Y CA 0.299 58.425 58.100 0.044 0.000 1.280 328 Y CB 0.931 39.436 38.460 0.074 0.000 1.234 328 Y HN 0.602 nan 8.280 nan 0.000 0.512 329 Q N 3.660 123.154 119.800 -0.509 0.000 2.379 329 Q HA 0.790 5.125 4.340 -0.008 0.000 0.278 329 Q C -1.834 173.895 176.000 -0.452 0.000 1.068 329 Q CA -1.203 54.433 55.803 -0.279 0.000 0.816 329 Q CB 2.432 31.166 28.738 -0.006 0.000 1.387 329 Q HN 0.863 nan 8.270 nan 0.000 0.413 330 A N 1.120 123.832 122.820 -0.180 0.000 2.604 330 A HA 0.873 5.188 4.320 -0.008 0.000 0.295 330 A C -1.285 176.464 177.584 0.274 0.000 1.067 330 A CA -0.461 51.573 52.037 -0.004 0.000 0.683 330 A CB 2.230 21.205 19.000 -0.041 0.000 1.281 330 A HN 0.493 nan 8.150 nan 0.000 0.407 331 T N 1.199 115.889 114.554 0.227 0.000 2.993 331 T HA 0.739 5.084 4.350 -0.008 0.000 0.312 331 T C -0.879 173.884 174.700 0.106 0.000 1.115 331 T CA -0.330 61.908 62.100 0.229 0.000 1.027 331 T CB 1.928 70.906 68.868 0.183 0.000 1.116 331 T HN 0.734 nan 8.240 nan 0.000 0.464 332 T N 2.595 117.173 114.554 0.041 0.000 2.916 332 T HA 0.702 5.047 4.350 -0.008 0.000 0.298 332 T C -0.912 173.627 174.700 -0.270 0.000 1.031 332 T CA -0.476 61.554 62.100 -0.117 0.000 0.993 332 T CB 0.996 69.803 68.868 -0.100 0.000 1.045 332 T HN 0.440 nan 8.240 nan 0.000 0.454 333 I N 2.540 122.923 120.570 -0.312 0.000 2.498 333 I HA 0.445 4.610 4.170 -0.008 0.000 0.290 333 I C -1.400 174.532 176.117 -0.307 0.000 1.032 333 I CA -0.828 60.325 61.300 -0.245 0.000 1.073 333 I CB 1.873 39.868 38.000 -0.008 0.000 1.251 333 I HN 0.617 nan 8.210 nan 0.000 0.426 334 Y N 4.095 124.410 120.300 0.025 0.000 2.345 334 Y HA 0.483 5.028 4.550 -0.009 0.000 0.331 334 Y C 0.313 176.498 175.900 0.475 0.000 0.959 334 Y CA -0.590 57.660 58.100 0.250 0.000 1.204 334 Y CB 1.997 40.702 38.460 0.409 0.000 1.135 334 Y HN 0.459 nan 8.280 nan 0.000 0.477 335 S N 4.832 120.848 115.700 0.526 0.000 2.437 335 S HA 0.577 5.042 4.470 -0.008 0.000 0.305 335 S C -1.160 173.550 174.600 0.183 0.000 1.109 335 S CA -0.688 57.755 58.200 0.404 0.000 1.099 335 S CB 0.594 64.016 63.200 0.371 0.000 1.004 335 S HN 0.625 nan 8.310 nan 0.000 0.475 336 L N 6.194 127.483 121.223 0.110 0.000 2.312 336 L HA 0.630 4.965 4.340 -0.008 0.000 0.281 336 L C -0.855 175.710 176.870 -0.508 0.000 1.070 336 L CA 0.138 54.901 54.840 -0.129 0.000 0.805 336 L CB 0.821 42.822 42.059 -0.095 0.000 1.174 336 L HN 0.759 nan 8.230 nan 0.000 0.434 337 H N 2.756 121.854 119.070 0.046 0.000 2.717 337 H HA 0.434 4.985 4.556 -0.009 0.000 0.366 337 H C -1.001 174.322 175.328 -0.009 0.000 1.132 337 H CA -0.800 55.266 56.048 0.028 0.000 1.180 337 H CB 2.087 31.865 29.762 0.026 0.000 1.678 337 H HN 0.511 nan 8.280 nan 0.000 0.537 338 T N 2.979 117.603 114.554 0.117 0.000 2.892 338 T HA 0.169 4.514 4.350 -0.008 0.000 0.311 338 T C 0.227 174.953 174.700 0.043 0.000 1.033 338 T CA -0.953 61.176 62.100 0.049 0.000 0.991 338 T CB 0.957 69.836 68.868 0.017 0.000 0.981 338 T HN 0.564 nan 8.240 nan 0.000 0.457 339 K N 4.428 124.842 120.400 0.025 0.000 2.336 339 K HA 0.476 4.791 4.320 -0.008 0.000 0.262 339 K C -0.718 175.887 176.600 0.007 0.000 0.992 339 K CA -0.154 56.141 56.287 0.012 0.000 0.927 339 K CB 0.625 33.123 32.500 -0.002 0.000 0.956 339 K HN 0.428 nan 8.250 nan 0.000 0.495 340 L N 0.000 121.226 121.223 0.005 0.000 2.949 340 L HA 0.000 4.335 4.340 -0.008 0.000 0.249 340 L CA 0.000 54.842 54.840 0.003 0.000 0.813 340 L CB 0.000 42.063 42.059 0.007 0.000 0.961 340 L HN 0.000 nan 8.230 nan 0.000 0.502