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 1gvv_1_A DATA FIRST_RESID 1 DATA SEQUENCE STGSATTTPI DSLDDAYITP VQIGTPAQTL NLDFDTGSSD LWVFSSETTA DATA SEQUENCE SEVXXQTIYT PSKSTTAKLL SGATWSISYG DGSSSSGDVY TDTVSVGGLT DATA SEQUENCE VTGQAVESAK KVSSSFTEDS TIDGLLGLAF STLNTVSPTQ QKTFFDNAKA DATA SEQUENCE SLDSPVFTAD LGYHAPGTYN FGFIDTTAYT GSITYTAVST KQGFWEWTST DATA SEQUENCE GYAVGSGTFK STSIDGIADT GTTLLYLPAT VVSAYWAQVS GAKSSSSVGG DATA SEQUENCE YVFPcSATLP SFTFGVGSAR IVIPGDYIDF GPISTGSSSc FGGIQSSAGI DATA SEQUENCE GINIFGDVAL KAAFVVFNGA TTPTLGFASK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.689 174.600 0.148 0.000 1.055 1 S CA 0.000 58.251 58.200 0.085 0.000 1.107 1 S CB 0.000 63.241 63.200 0.069 0.000 0.593 2 T N -1.699 112.953 114.554 0.164 0.000 2.841 2 T HA 0.920 5.270 4.350 -0.000 0.000 0.296 2 T C -0.027 174.857 174.700 0.306 0.000 1.166 2 T CA -0.386 61.891 62.100 0.296 0.000 1.007 2 T CB 1.241 70.260 68.868 0.251 0.000 1.253 2 T HN 1.906 nan 8.240 nan 0.000 0.511 3 G N -0.575 108.510 108.800 0.475 0.000 2.660 3 G HA2 0.631 4.591 3.960 -0.000 0.000 0.294 3 G HA3 0.631 4.591 3.960 -0.000 0.000 0.294 3 G C -1.458 173.775 174.900 0.554 0.000 1.369 3 G CA -0.789 44.569 45.100 0.430 0.000 0.912 3 G HN 0.950 nan 8.290 nan 0.000 0.479 4 S N -0.852 115.094 115.700 0.411 0.000 2.668 4 S HA 0.762 5.232 4.470 -0.000 0.000 0.277 4 S C -0.503 174.250 174.600 0.255 0.000 1.170 4 S CA 0.028 58.453 58.200 0.375 0.000 0.994 4 S CB 0.921 64.354 63.200 0.389 0.000 1.051 4 S HN 1.744 nan 8.310 nan 0.000 0.484 5 A N 3.365 126.327 122.820 0.236 0.000 2.435 5 A HA 0.810 5.130 4.320 -0.000 0.000 0.304 5 A C -0.211 177.426 177.584 0.089 0.000 1.064 5 A CA -0.664 51.458 52.037 0.141 0.000 0.727 5 A CB 1.586 20.656 19.000 0.117 0.000 1.284 5 A HN 0.628 nan 8.150 nan 0.000 0.415 6 T N 1.652 116.230 114.554 0.040 0.000 2.817 6 T HA 0.508 4.858 4.350 -0.000 0.000 0.293 6 T C 0.123 174.815 174.700 -0.014 0.000 0.964 6 T CA 0.300 62.411 62.100 0.017 0.000 1.085 6 T CB 0.900 69.780 68.868 0.019 0.000 0.921 6 T HN 0.699 nan 8.240 nan 0.000 0.502 7 T N 2.698 117.249 114.554 -0.005 0.000 2.829 7 T HA 0.590 4.940 4.350 -0.000 0.000 0.280 7 T C -0.670 174.087 174.700 0.096 0.000 0.999 7 T CA -0.466 61.646 62.100 0.021 0.000 0.983 7 T CB 0.849 69.744 68.868 0.045 0.000 0.968 7 T HN 0.565 nan 8.240 nan 0.000 0.446 8 T N 6.824 121.443 114.554 0.109 0.000 2.861 8 T HA 0.571 4.921 4.350 -0.000 0.000 0.287 8 T C -2.758 171.946 174.700 0.005 0.000 1.003 8 T CA -1.233 60.912 62.100 0.075 0.000 0.977 8 T CB 1.786 70.658 68.868 0.007 0.000 0.996 8 T HN 0.394 nan 8.240 nan 0.000 0.448 9 P HA 0.176 nan 4.420 nan 0.000 0.268 9 P C 1.081 178.247 177.300 -0.224 0.000 1.205 9 P CA -0.317 62.522 63.100 -0.435 0.000 0.771 9 P CB 0.315 31.769 31.700 -0.410 0.000 0.858 10 I N -0.534 119.908 120.570 -0.213 0.000 2.928 10 I HA 0.030 4.200 4.170 -0.000 0.000 0.266 10 I C 0.084 176.146 176.117 -0.091 0.000 1.234 10 I CA 0.786 62.019 61.300 -0.111 0.000 1.483 10 I CB -0.434 37.523 38.000 -0.071 0.000 1.097 10 I HN 0.218 nan 8.210 nan 0.000 0.455 11 D N -0.421 119.913 120.400 -0.109 0.000 2.692 11 D HA 0.105 4.745 4.640 -0.000 0.000 0.303 11 D C 0.548 176.799 176.300 -0.083 0.000 1.278 11 D CA -0.015 53.937 54.000 -0.081 0.000 0.852 11 D CB 0.699 41.463 40.800 -0.060 0.000 1.375 11 D HN -0.073 nan 8.370 nan 0.000 0.453 12 S N -0.967 114.689 115.700 -0.073 0.000 2.515 12 S HA -0.013 4.457 4.470 -0.000 0.000 0.231 12 S C 1.363 175.944 174.600 -0.032 0.000 0.987 12 S CA 0.319 58.480 58.200 -0.066 0.000 0.936 12 S CB -0.581 62.554 63.200 -0.108 0.000 0.766 12 S HN 0.489 nan 8.310 nan 0.000 0.528 13 L N 0.654 121.818 121.223 -0.098 0.000 2.607 13 L HA 0.240 4.580 4.340 -0.000 0.000 0.228 13 L C -0.281 176.491 176.870 -0.164 0.000 1.123 13 L CA -0.051 54.654 54.840 -0.225 0.000 0.890 13 L CB -0.394 41.405 42.059 -0.433 0.000 1.103 13 L HN 0.110 nan 8.230 nan 0.000 0.468 14 D N 0.211 120.518 120.400 -0.154 0.000 2.800 14 D HA -0.212 4.428 4.640 -0.000 0.000 0.232 14 D C 0.764 177.059 176.300 -0.009 0.000 1.137 14 D CA 0.746 54.602 54.000 -0.240 0.000 0.718 14 D CB -0.896 39.759 40.800 -0.243 0.000 1.084 14 D HN 0.315 nan 8.370 nan 0.000 0.432 15 D N -0.686 119.740 120.400 0.044 0.000 2.178 15 D HA 0.047 4.687 4.640 -0.000 0.000 0.201 15 D C 1.094 177.446 176.300 0.086 0.000 0.980 15 D CA 1.812 55.918 54.000 0.178 0.000 0.842 15 D CB 0.343 41.225 40.800 0.137 0.000 0.948 15 D HN 0.566 nan 8.370 nan 0.000 0.472 16 A N -1.117 121.668 122.820 -0.058 0.000 2.564 16 A HA 0.546 4.866 4.320 -0.000 0.000 0.291 16 A C -1.950 175.506 177.584 -0.214 0.000 1.102 16 A CA -0.707 51.340 52.037 0.017 0.000 0.660 16 A CB 0.717 19.763 19.000 0.076 0.000 1.283 16 A HN -0.007 nan 8.150 nan 0.000 0.430 17 Y N -0.243 120.090 120.300 0.054 0.000 2.425 17 Y HA 0.660 5.210 4.550 -0.000 0.000 0.344 17 Y C 0.287 176.187 175.900 0.001 0.000 0.969 17 Y CA -0.580 57.536 58.100 0.027 0.000 1.052 17 Y CB 1.878 40.367 38.460 0.049 0.000 1.215 17 Y HN 0.738 nan 8.280 nan 0.000 0.451 18 I N -0.628 119.987 120.570 0.075 0.000 2.603 18 I HA 0.880 5.050 4.170 -0.000 0.000 0.300 18 I C -0.816 175.241 176.117 -0.100 0.000 1.017 18 I CA -0.711 60.578 61.300 -0.018 0.000 1.098 18 I CB 2.361 40.341 38.000 -0.034 0.000 1.279 18 I HN 0.439 nan 8.210 nan 0.000 0.437 19 T N 4.089 118.495 114.554 -0.247 0.000 2.881 19 T HA 0.478 4.828 4.350 -0.000 0.000 0.290 19 T C -2.773 171.783 174.700 -0.239 0.000 1.000 19 T CA -1.192 60.669 62.100 -0.398 0.000 0.978 19 T CB 1.958 70.135 68.868 -1.152 0.000 0.997 19 T HN 0.447 nan 8.240 nan 0.000 0.443 20 P HA 0.425 nan 4.420 nan 0.000 0.271 20 P C -1.093 176.169 177.300 -0.064 0.000 1.216 20 P CA -0.411 62.639 63.100 -0.083 0.000 0.776 20 P CB 0.614 32.281 31.700 -0.055 0.000 0.881 21 V N 3.592 123.468 119.914 -0.063 0.000 2.686 21 V HA 0.265 4.385 4.120 -0.000 0.000 0.306 21 V C -0.354 175.681 176.094 -0.098 0.000 1.065 21 V CA -0.623 61.619 62.300 -0.097 0.000 0.894 21 V CB 1.948 33.690 31.823 -0.134 0.000 1.004 21 V HN 0.350 nan 8.190 nan 0.000 0.424 22 Q N 3.967 123.711 119.800 -0.095 0.000 2.303 22 Q HA 0.682 5.022 4.340 -0.000 0.000 0.257 22 Q C -0.881 175.070 176.000 -0.082 0.000 0.941 22 Q CA 0.186 55.951 55.803 -0.063 0.000 0.931 22 Q CB 1.653 30.372 28.738 -0.033 0.000 1.215 22 Q HN 0.663 nan 8.270 nan 0.000 0.437 23 I N 1.992 122.518 120.570 -0.075 0.000 2.436 23 I HA 0.776 4.946 4.170 -0.000 0.000 0.289 23 I C 0.496 176.619 176.117 0.010 0.000 1.010 23 I CA -0.643 60.590 61.300 -0.112 0.000 1.098 23 I CB 1.719 39.535 38.000 -0.307 0.000 1.266 23 I HN 0.698 nan 8.210 nan 0.000 0.434 24 G N 4.117 112.936 108.800 0.032 0.000 2.710 24 G HA2 -0.118 3.842 3.960 -0.000 0.000 0.668 24 G HA3 -0.118 3.842 3.960 -0.000 0.000 0.668 24 G C -0.653 174.284 174.900 0.062 0.000 1.320 24 G CA -0.875 44.287 45.100 0.103 0.000 0.860 24 G HN 0.586 nan 8.290 nan 0.000 0.538 25 T N 3.422 118.011 114.554 0.059 0.000 2.890 25 T HA 0.659 5.009 4.350 -0.000 0.000 0.295 25 T C -2.255 172.462 174.700 0.028 0.000 0.993 25 T CA -0.419 61.703 62.100 0.037 0.000 0.979 25 T CB 2.523 71.411 68.868 0.032 0.000 0.967 25 T HN 0.679 nan 8.240 nan 0.000 0.441 26 P HA 0.319 nan 4.420 nan 0.000 0.272 26 P C -0.368 176.950 177.300 0.030 0.000 1.240 26 P CA -0.504 62.608 63.100 0.021 0.000 0.791 26 P CB 0.534 32.243 31.700 0.014 0.000 0.978 27 A N 2.318 125.152 122.820 0.024 0.000 2.540 27 A HA 0.036 4.356 4.320 -0.000 0.000 0.239 27 A C 0.301 177.903 177.584 0.031 0.000 1.061 27 A CA 0.190 52.241 52.037 0.024 0.000 0.758 27 A CB -0.578 18.428 19.000 0.010 0.000 0.991 27 A HN 0.524 nan 8.150 nan 0.000 0.502 28 Q N 1.352 121.180 119.800 0.048 0.000 2.325 28 Q HA 0.370 4.710 4.340 -0.000 0.000 0.262 28 Q C -0.790 175.223 176.000 0.022 0.000 0.968 28 Q CA -0.248 55.588 55.803 0.055 0.000 0.877 28 Q CB 1.680 30.497 28.738 0.131 0.000 1.253 28 Q HN 0.697 nan 8.270 nan 0.000 0.448 29 T N 3.681 118.238 114.554 0.006 0.000 2.744 29 T HA 0.434 4.784 4.350 -0.000 0.000 0.291 29 T C -0.635 174.052 174.700 -0.021 0.000 0.957 29 T CA -0.368 61.722 62.100 -0.017 0.000 1.002 29 T CB 0.240 69.098 68.868 -0.017 0.000 0.919 29 T HN 0.201 nan 8.240 nan 0.000 0.468 30 L N 3.963 125.161 121.223 -0.041 0.000 2.354 30 L HA 0.440 4.780 4.340 -0.000 0.000 0.269 30 L C 0.242 177.072 176.870 -0.066 0.000 1.005 30 L CA -0.482 54.328 54.840 -0.050 0.000 0.819 30 L CB 1.703 43.727 42.059 -0.057 0.000 1.311 30 L HN 0.556 nan 8.230 nan 0.000 0.423 31 N N 2.865 121.523 118.700 -0.069 0.000 2.439 31 N HA 0.561 5.301 4.740 -0.000 0.000 0.249 31 N C -1.223 174.241 175.510 -0.077 0.000 1.003 31 N CA -0.393 52.614 53.050 -0.072 0.000 0.942 31 N CB 0.777 39.225 38.487 -0.065 0.000 1.115 31 N HN 0.342 nan 8.380 nan 0.000 0.505 32 L N 0.841 122.029 121.223 -0.058 0.000 2.330 32 L HA 0.397 4.737 4.340 -0.000 0.000 0.271 32 L C -0.064 176.825 176.870 0.033 0.000 1.013 32 L CA -0.997 53.812 54.840 -0.051 0.000 0.816 32 L CB 1.418 43.444 42.059 -0.055 0.000 1.287 32 L HN 0.416 nan 8.230 nan 0.000 0.435 33 D N 1.787 122.194 120.400 0.013 0.000 2.365 33 D HA 0.165 4.805 4.640 -0.000 0.000 0.237 33 D C -0.693 175.707 176.300 0.166 0.000 1.190 33 D CA -0.241 53.812 54.000 0.088 0.000 0.867 33 D CB 0.374 41.209 40.800 0.059 0.000 1.050 33 D HN 0.004 nan 8.370 nan 0.000 0.491 34 F N 2.574 122.423 119.950 -0.168 0.000 2.506 34 F HA 0.174 4.700 4.527 -0.000 0.000 0.371 34 F C 0.897 176.601 175.800 -0.161 0.000 1.078 34 F CA -0.682 57.130 58.000 -0.312 0.000 1.195 34 F CB 0.529 39.082 39.000 -0.746 0.000 1.099 34 F HN 0.246 nan 8.300 nan 0.000 0.548 35 D N 1.903 122.294 120.400 -0.016 0.000 2.420 35 D HA 0.134 4.774 4.640 -0.000 0.000 0.255 35 D C 0.844 177.193 176.300 0.082 0.000 1.185 35 D CA -0.325 53.720 54.000 0.075 0.000 0.904 35 D CB 0.841 41.701 40.800 0.099 0.000 1.102 35 D HN 0.512 nan 8.370 nan 0.000 0.534 36 T N -0.148 114.468 114.554 0.103 0.000 3.163 36 T HA 0.088 4.438 4.350 -0.000 0.000 0.260 36 T C 1.515 176.469 174.700 0.423 0.000 1.156 36 T CA 0.405 62.609 62.100 0.173 0.000 1.072 36 T CB 0.105 68.963 68.868 -0.017 0.000 0.937 36 T HN 0.306 nan 8.240 nan 0.000 0.528 37 G N 0.720 109.752 108.800 0.386 0.000 3.284 37 G HA2 0.457 4.417 3.960 -0.000 0.000 0.236 37 G HA3 0.457 4.417 3.960 -0.000 0.000 0.236 37 G C 0.256 175.488 174.900 0.554 0.000 1.158 37 G CA 0.096 45.502 45.100 0.511 0.000 0.774 37 G HN 0.796 nan 8.290 nan 0.000 0.545 38 S N -2.038 113.905 115.700 0.406 0.000 2.688 38 S HA 0.633 5.103 4.470 -0.000 0.000 0.275 38 S C -0.214 174.514 174.600 0.213 0.000 1.175 38 S CA -0.299 58.111 58.200 0.349 0.000 0.818 38 S CB 1.658 65.142 63.200 0.474 0.000 1.157 38 S HN -0.031 nan 8.310 nan 0.000 0.482 39 S N 0.115 115.909 115.700 0.157 0.000 3.031 39 S HA 0.402 4.872 4.470 -0.000 0.000 0.253 39 S C -1.484 173.142 174.600 0.044 0.000 0.996 39 S CA -0.416 57.832 58.200 0.080 0.000 1.098 39 S CB -0.073 63.162 63.200 0.059 0.000 1.042 39 S HN 0.677 nan 8.310 nan 0.000 0.593 40 D N 1.594 122.037 120.400 0.072 0.000 2.256 40 D HA 0.386 5.026 4.640 -0.000 0.000 0.246 40 D C -0.877 175.398 176.300 -0.042 0.000 1.042 40 D CA -0.325 53.681 54.000 0.011 0.000 0.841 40 D CB 1.472 42.304 40.800 0.054 0.000 1.223 40 D HN 0.107 nan 8.370 nan 0.000 0.470 41 L N 4.732 125.868 121.223 -0.145 0.000 2.272 41 L HA 0.464 4.804 4.340 -0.000 0.000 0.284 41 L C -1.125 175.597 176.870 -0.246 0.000 1.045 41 L CA -0.564 54.141 54.840 -0.226 0.000 0.842 41 L CB 0.083 42.004 42.059 -0.229 0.000 1.224 41 L HN 0.481 nan 8.230 nan 0.000 0.430 42 W N 6.052 127.135 121.300 -0.361 0.000 2.864 42 W HA 0.725 5.385 4.660 -0.000 0.000 0.343 42 W C -1.839 174.555 176.519 -0.208 0.000 1.109 42 W CA -1.018 56.058 57.345 -0.449 0.000 1.192 42 W CB 1.153 30.139 29.460 -0.791 0.000 1.426 42 W HN 0.266 nan 8.180 nan 0.000 0.529 43 V N -0.334 119.700 119.914 0.199 0.000 2.925 43 V HA 0.556 4.676 4.120 -0.000 0.000 0.311 43 V C -0.728 175.637 176.094 0.452 0.000 1.104 43 V CA -1.283 61.087 62.300 0.116 0.000 0.954 43 V CB 1.699 33.542 31.823 0.034 0.000 1.022 43 V HN 0.508 nan 8.190 nan 0.000 0.427 44 F N 2.286 122.386 119.950 0.249 0.000 2.602 44 F HA 0.533 5.060 4.527 -0.000 0.000 0.367 44 F C 1.093 177.031 175.800 0.231 0.000 1.126 44 F CA 1.670 59.835 58.000 0.275 0.000 1.321 44 F CB 0.933 40.038 39.000 0.175 0.000 1.094 44 F HN 0.928 nan 8.300 nan 0.000 0.594 45 S N 0.053 115.969 115.700 0.360 0.000 2.638 45 S HA 0.348 4.818 4.470 -0.000 0.000 0.274 45 S C 0.563 175.258 174.600 0.159 0.000 1.157 45 S CA -0.153 58.196 58.200 0.249 0.000 0.826 45 S CB 1.130 64.482 63.200 0.254 0.000 1.139 45 S HN 0.622 nan 8.310 nan 0.000 0.474 46 S N 0.923 116.660 115.700 0.061 0.000 2.500 46 S HA -0.032 4.438 4.470 -0.000 0.000 0.239 46 S C 0.949 175.579 174.600 0.050 0.000 0.989 46 S CA 1.127 59.347 58.200 0.033 0.000 0.951 46 S CB -0.565 62.613 63.200 -0.036 0.000 0.759 46 S HN 0.746 nan 8.310 nan 0.000 0.523 47 E N 1.083 121.327 120.200 0.074 0.000 2.442 47 E HA 0.051 4.401 4.350 -0.000 0.000 0.195 47 E C -0.117 176.527 176.600 0.073 0.000 1.030 47 E CA 0.268 56.715 56.400 0.079 0.000 0.869 47 E CB 0.020 29.790 29.700 0.117 0.000 0.857 47 E HN 0.442 nan 8.360 nan 0.000 0.505 48 T N 2.056 116.667 114.554 0.095 0.000 2.870 48 T HA 0.038 4.388 4.350 -0.000 0.000 0.300 48 T C 0.207 174.948 174.700 0.068 0.000 0.989 48 T CA -0.064 62.080 62.100 0.073 0.000 1.139 48 T CB 1.042 69.977 68.868 0.112 0.000 0.920 48 T HN -0.049 nan 8.240 nan 0.000 0.537 49 T N 3.503 118.080 114.554 0.037 0.000 2.819 49 T HA 0.067 4.417 4.350 -0.000 0.000 0.282 49 T C 1.651 176.391 174.700 0.068 0.000 1.013 49 T CA 0.140 62.264 62.100 0.039 0.000 1.159 49 T CB 0.256 69.136 68.868 0.019 0.000 1.007 49 T HN 0.739 nan 8.240 nan 0.000 0.514 50 A N 3.872 126.728 122.820 0.061 0.000 1.933 50 A HA -0.114 4.206 4.320 -0.000 0.000 0.218 50 A C 2.466 180.098 177.584 0.079 0.000 1.175 50 A CA 1.790 53.870 52.037 0.073 0.000 0.628 50 A CB -0.796 18.236 19.000 0.053 0.000 0.814 50 A HN 0.899 nan 8.150 nan 0.000 0.444 51 S N -0.273 115.466 115.700 0.065 0.000 2.474 51 S HA -0.095 4.375 4.470 -0.000 0.000 0.235 51 S C 1.231 175.885 174.600 0.090 0.000 0.997 51 S CA 1.228 59.467 58.200 0.065 0.000 0.949 51 S CB -0.320 62.908 63.200 0.047 0.000 0.766 51 S HN 0.697 nan 8.310 nan 0.000 0.517 52 E N 0.534 120.801 120.200 0.112 0.000 2.479 52 E HA 0.210 4.560 4.350 -0.000 0.000 0.193 52 E C -0.054 176.712 176.600 0.278 0.000 1.049 52 E CA -0.128 56.368 56.400 0.159 0.000 0.870 52 E CB 0.504 30.271 29.700 0.113 0.000 0.944 52 E HN 0.370 nan 8.360 nan 0.000 0.492 57 T N 1.886 116.356 114.554 -0.141 0.000 2.856 57 T HA 0.708 5.058 4.350 -0.000 0.000 0.292 57 T C 0.039 174.745 174.700 0.009 0.000 0.980 57 T CA -0.467 61.603 62.100 -0.050 0.000 1.091 57 T CB -0.020 68.825 68.868 -0.038 0.000 0.936 57 T HN 0.466 nan 8.240 nan 0.000 0.503 58 I N 0.408 121.019 120.570 0.069 0.000 2.648 58 I HA 0.652 4.822 4.170 -0.000 0.000 0.304 58 I C -0.865 175.350 176.117 0.164 0.000 1.009 58 I CA -1.442 59.952 61.300 0.157 0.000 1.114 58 I CB 1.354 39.449 38.000 0.158 0.000 1.293 58 I HN 0.455 nan 8.210 nan 0.000 0.449 59 Y N 3.354 123.689 120.300 0.058 0.000 2.313 59 Y HA 0.457 5.007 4.550 -0.000 0.000 0.332 59 Y C -0.484 175.411 175.900 -0.008 0.000 1.071 59 Y CA -0.356 57.750 58.100 0.009 0.000 1.169 59 Y CB 1.291 39.753 38.460 0.002 0.000 1.192 59 Y HN 0.639 nan 8.280 nan 0.000 0.487 60 T N 10.080 124.363 114.554 -0.451 0.000 2.947 60 T HA 0.211 4.561 4.350 -0.000 0.000 0.337 60 T C -2.008 172.204 174.700 -0.813 0.000 1.139 60 T CA -1.271 60.540 62.100 -0.482 0.000 0.992 60 T CB 1.091 69.827 68.868 -0.219 0.000 1.043 60 T HN 0.513 nan 8.240 nan 0.000 0.498 61 P HA -0.115 nan 4.420 nan 0.000 0.218 61 P C 1.641 178.655 177.300 -0.476 0.000 1.148 61 P CA 0.860 63.346 63.100 -1.024 0.000 0.822 61 P CB 0.027 30.888 31.700 -1.399 0.000 0.784 62 S N -0.931 114.574 115.700 -0.325 0.000 2.555 62 S HA -0.012 4.458 4.470 -0.000 0.000 0.230 62 S C 1.520 176.045 174.600 -0.125 0.000 0.978 62 S CA 0.632 58.738 58.200 -0.156 0.000 0.934 62 S CB -0.792 62.349 63.200 -0.098 0.000 0.766 62 S HN 0.203 nan 8.310 nan 0.000 0.533 63 K N 1.054 121.358 120.400 -0.160 0.000 2.374 63 K HA 0.243 4.563 4.320 -0.000 0.000 0.196 63 K C 0.268 176.827 176.600 -0.069 0.000 1.023 63 K CA -0.009 56.220 56.287 -0.097 0.000 1.103 63 K CB 0.445 32.891 32.500 -0.091 0.000 0.848 63 K HN 0.275 nan 8.250 nan 0.000 0.528 64 S N 0.939 116.591 115.700 -0.081 0.000 2.433 64 S HA 0.076 4.546 4.470 -0.000 0.000 0.310 64 S C 1.084 175.687 174.600 0.005 0.000 1.097 64 S CA -0.703 57.491 58.200 -0.009 0.000 1.103 64 S CB 1.139 64.366 63.200 0.046 0.000 0.992 64 S HN 0.328 nan 8.310 nan 0.000 0.469 65 T N 1.099 115.664 114.554 0.018 0.000 3.035 65 T HA -0.080 4.270 4.350 -0.000 0.000 0.268 65 T C 1.403 176.126 174.700 0.038 0.000 1.109 65 T CA 1.383 63.496 62.100 0.023 0.000 1.119 65 T CB -0.682 68.198 68.868 0.019 0.000 0.900 65 T HN 0.679 nan 8.240 nan 0.000 0.503 66 T N -0.661 113.922 114.554 0.050 0.000 3.086 66 T HA 0.613 4.963 4.350 -0.000 0.000 0.250 66 T C 0.829 175.584 174.700 0.090 0.000 1.074 66 T CA -0.054 62.083 62.100 0.060 0.000 0.988 66 T CB -0.129 68.771 68.868 0.053 0.000 0.988 66 T HN 0.566 nan 8.240 nan 0.000 0.530 67 A N 1.804 124.688 122.820 0.107 0.000 2.440 67 A HA 0.544 4.864 4.320 -0.000 0.000 0.251 67 A C 0.056 177.770 177.584 0.216 0.000 1.089 67 A CA -0.372 51.770 52.037 0.175 0.000 0.779 67 A CB 0.220 19.281 19.000 0.101 0.000 1.022 67 A HN 0.483 nan 8.150 nan 0.000 0.492 68 K N 1.779 122.342 120.400 0.270 0.000 2.397 68 K HA 0.417 4.737 4.320 -0.000 0.000 0.253 68 K C -1.196 175.517 176.600 0.189 0.000 0.932 68 K CA -0.800 55.607 56.287 0.199 0.000 0.795 68 K CB 2.186 34.748 32.500 0.102 0.000 1.159 68 K HN 0.559 nan 8.250 nan 0.000 0.424 69 L N 3.684 124.935 121.223 0.047 0.000 2.455 69 L HA 0.136 4.476 4.340 -0.000 0.000 0.272 69 L C -0.768 176.004 176.870 -0.163 0.000 1.174 69 L CA -0.206 54.456 54.840 -0.296 0.000 0.869 69 L CB 0.308 42.216 42.059 -0.253 0.000 1.130 69 L HN 0.516 nan 8.230 nan 0.000 0.474 70 L N 5.246 126.358 121.223 -0.185 0.000 2.312 70 L HA 0.291 4.631 4.340 -0.000 0.000 0.287 70 L C 0.342 177.161 176.870 -0.086 0.000 1.091 70 L CA 0.584 55.372 54.840 -0.085 0.000 0.846 70 L CB 0.424 42.452 42.059 -0.050 0.000 1.219 70 L HN 0.774 nan 8.230 nan 0.000 0.439 71 S N 3.882 119.545 115.700 -0.061 0.000 2.537 71 S HA 0.425 4.895 4.470 -0.000 0.000 0.286 71 S C 1.349 175.926 174.600 -0.038 0.000 1.299 71 S CA 0.505 58.673 58.200 -0.052 0.000 1.067 71 S CB 0.085 63.265 63.200 -0.033 0.000 0.864 71 S HN 1.347 nan 8.310 nan 0.000 0.494 72 G N 2.823 111.600 108.800 -0.038 0.000 2.179 72 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.260 72 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.260 72 G C 0.227 175.118 174.900 -0.016 0.000 0.977 72 G CA 0.172 45.257 45.100 -0.025 0.000 0.641 72 G HN 1.437 nan 8.290 nan 0.000 0.533 73 A N 0.269 123.080 122.820 -0.013 0.000 2.309 73 A HA 0.874 5.194 4.320 -0.000 0.000 0.298 73 A C 0.580 178.192 177.584 0.047 0.000 1.165 73 A CA 1.032 53.080 52.037 0.017 0.000 0.821 73 A CB 0.823 19.835 19.000 0.020 0.000 1.102 73 A HN 1.755 nan 8.150 nan 0.000 0.500 74 T N -0.598 113.998 114.554 0.070 0.000 2.865 74 T HA 0.840 5.190 4.350 -0.000 0.000 0.294 74 T C -0.716 174.090 174.700 0.177 0.000 1.119 74 T CA -0.692 61.454 62.100 0.076 0.000 1.007 74 T CB 1.608 70.454 68.868 -0.038 0.000 1.225 74 T HN 1.440 nan 8.240 nan 0.000 0.515 75 W N -0.311 120.958 121.300 -0.050 0.000 3.118 75 W HA 0.778 5.438 4.660 -0.000 0.000 0.328 75 W C -1.795 174.666 176.519 -0.097 0.000 1.239 75 W CA -1.162 56.146 57.345 -0.062 0.000 1.176 75 W CB 0.983 30.417 29.460 -0.043 0.000 1.433 75 W HN 1.042 nan 8.180 nan 0.000 0.562 76 S N 2.284 117.984 115.700 0.001 0.000 2.584 76 S HA 0.636 5.106 4.470 -0.000 0.000 0.280 76 S C -1.990 172.590 174.600 -0.034 0.000 1.162 76 S CA -0.512 57.564 58.200 -0.207 0.000 0.951 76 S CB 1.208 64.280 63.200 -0.214 0.000 1.108 76 S HN 0.608 nan 8.310 nan 0.000 0.464 77 I N 3.805 124.327 120.570 -0.081 0.000 2.769 77 I HA 0.765 4.935 4.170 -0.000 0.000 0.298 77 I C -1.016 174.949 176.117 -0.252 0.000 1.128 77 I CA -0.261 60.952 61.300 -0.145 0.000 1.031 77 I CB 2.251 40.169 38.000 -0.137 0.000 1.235 77 I HN 0.804 nan 8.210 nan 0.000 0.423 78 S N 4.634 120.156 115.700 -0.296 0.000 2.547 78 S HA 0.646 5.116 4.470 -0.000 0.000 0.281 78 S C -1.307 173.161 174.600 -0.220 0.000 1.118 78 S CA -0.698 57.385 58.200 -0.195 0.000 0.947 78 S CB 1.332 64.502 63.200 -0.050 0.000 1.053 78 S HN 0.468 nan 8.310 nan 0.000 0.482 79 Y N 0.712 121.108 120.300 0.159 0.000 2.534 79 Y HA 0.645 5.195 4.550 -0.000 0.000 0.329 79 Y C 1.754 177.716 175.900 0.103 0.000 1.154 79 Y CA -0.347 57.854 58.100 0.169 0.000 1.192 79 Y CB 0.901 39.499 38.460 0.229 0.000 1.275 79 Y HN 0.834 nan 8.280 nan 0.000 0.491 80 G N 0.033 108.997 108.800 0.273 0.000 2.450 80 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.220 80 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.220 80 G C 0.848 175.795 174.900 0.079 0.000 1.130 80 G CA 1.183 46.358 45.100 0.124 0.000 0.760 80 G HN 0.784 nan 8.290 nan 0.000 0.557 81 D N -0.890 119.569 120.400 0.100 0.000 2.363 81 D HA 0.249 4.889 4.640 -0.000 0.000 0.226 81 D C 1.707 178.032 176.300 0.042 0.000 1.020 81 D CA 0.762 54.789 54.000 0.044 0.000 0.892 81 D CB -0.445 40.368 40.800 0.021 0.000 0.900 81 D HN 0.491 nan 8.370 nan 0.000 0.531 82 G N -0.130 108.719 108.800 0.082 0.000 2.195 82 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.246 82 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.246 82 G C 0.449 175.399 174.900 0.084 0.000 0.984 82 G CA 0.313 45.452 45.100 0.063 0.000 0.633 82 G HN 0.847 nan 8.290 nan 0.000 0.525 83 S N 0.007 115.776 115.700 0.115 0.000 2.593 83 S HA 0.764 5.234 4.470 -0.000 0.000 0.269 83 S C 0.285 175.111 174.600 0.377 0.000 1.334 83 S CA 0.919 59.200 58.200 0.134 0.000 1.015 83 S CB 1.914 64.961 63.200 -0.254 0.000 0.912 83 S HN 2.121 nan 8.310 nan 0.000 0.541 84 S N -0.193 115.754 115.700 0.411 0.000 2.615 84 S HA 0.838 5.308 4.470 -0.000 0.000 0.269 84 S C -0.925 173.738 174.600 0.105 0.000 1.161 84 S CA -0.350 57.991 58.200 0.235 0.000 0.817 84 S CB 1.074 64.297 63.200 0.040 0.000 1.131 84 S HN 1.952 nan 8.310 nan 0.000 0.467 85 S N -0.226 115.351 115.700 -0.204 0.000 2.611 85 S HA 0.918 5.388 4.470 -0.000 0.000 0.268 85 S C -0.922 173.201 174.600 -0.796 0.000 1.156 85 S CA -0.242 57.638 58.200 -0.533 0.000 0.817 85 S CB 0.935 63.514 63.200 -1.036 0.000 1.122 85 S HN 2.310 nan 8.310 nan 0.000 0.466 86 S N -0.698 114.310 115.700 -1.154 0.000 2.587 86 S HA 1.005 5.475 4.470 -0.000 0.000 0.269 86 S C -0.065 173.597 174.600 -1.563 0.000 1.154 86 S CA -0.246 56.974 58.200 -1.634 0.000 0.824 86 S CB 0.905 63.610 63.200 -0.824 0.000 1.118 86 S HN 2.448 nan 8.310 nan 0.000 0.462 87 G N 0.700 108.495 108.800 -1.674 0.000 2.452 87 G HA2 0.483 4.443 3.960 -0.000 0.000 0.224 87 G HA3 0.483 4.443 3.960 -0.000 0.000 0.224 87 G C -2.166 172.569 174.900 -0.276 0.000 1.208 87 G CA 0.131 44.850 45.100 -0.635 0.000 0.946 87 G HN 1.110 nan 8.290 nan 0.000 0.481 88 D N -1.349 119.188 120.400 0.227 0.000 2.621 88 D HA 0.713 5.353 4.640 -0.000 0.000 0.255 88 D C -0.521 176.017 176.300 0.396 0.000 1.122 88 D CA -0.955 53.192 54.000 0.245 0.000 1.096 88 D CB 1.560 42.406 40.800 0.077 0.000 1.282 88 D HN 0.724 nan 8.370 nan 0.000 0.619 89 V N -0.178 119.811 119.914 0.125 0.000 2.686 89 V HA 0.393 4.513 4.120 -0.000 0.000 0.306 89 V C -1.317 174.698 176.094 -0.132 0.000 1.065 89 V CA -0.791 61.566 62.300 0.095 0.000 0.894 89 V CB 1.202 33.067 31.823 0.070 0.000 1.004 89 V HN 0.507 nan 8.190 nan 0.000 0.424 90 Y N 1.307 121.674 120.300 0.112 0.000 2.487 90 Y HA 0.683 5.233 4.550 -0.000 0.000 0.337 90 Y C 0.842 176.776 175.900 0.057 0.000 1.076 90 Y CA -0.729 57.435 58.100 0.108 0.000 1.115 90 Y CB 2.196 40.770 38.460 0.191 0.000 1.235 90 Y HN 0.719 nan 8.280 nan 0.000 0.468 91 T N -1.060 113.609 114.554 0.193 0.000 2.867 91 T HA 0.657 5.007 4.350 -0.000 0.000 0.282 91 T C -1.020 173.765 174.700 0.141 0.000 1.000 91 T CA -0.529 61.641 62.100 0.116 0.000 1.042 91 T CB 1.980 70.885 68.868 0.061 0.000 0.973 91 T HN 0.558 nan 8.240 nan 0.000 0.465 92 D N 0.016 120.464 120.400 0.080 0.000 2.665 92 D HA 0.343 4.983 4.640 -0.000 0.000 0.287 92 D C -0.978 175.339 176.300 0.028 0.000 1.266 92 D CA -0.408 53.634 54.000 0.070 0.000 0.830 92 D CB 2.184 43.039 40.800 0.092 0.000 1.356 92 D HN 0.578 nan 8.370 nan 0.000 0.437 93 T N 0.602 115.173 114.554 0.028 0.000 2.814 93 T HA 0.488 4.838 4.350 -0.000 0.000 0.297 93 T C -0.179 174.522 174.700 0.002 0.000 0.956 93 T CA -0.232 61.880 62.100 0.020 0.000 1.123 93 T CB 0.634 69.517 68.868 0.025 0.000 0.902 93 T HN 0.115 nan 8.240 nan 0.000 0.528 94 V N 3.322 123.251 119.914 0.025 0.000 2.588 94 V HA 0.540 4.660 4.120 -0.000 0.000 0.304 94 V C -0.216 175.924 176.094 0.076 0.000 1.042 94 V CA -0.765 61.535 62.300 -0.000 0.000 0.877 94 V CB 2.287 34.102 31.823 -0.013 0.000 0.996 94 V HN 0.923 nan 8.190 nan 0.000 0.425 95 S N 3.044 118.733 115.700 -0.019 0.000 2.500 95 S HA 0.782 5.252 4.470 -0.000 0.000 0.301 95 S C -0.755 173.775 174.600 -0.116 0.000 1.092 95 S CA -0.616 57.591 58.200 0.011 0.000 1.030 95 S CB 2.050 65.263 63.200 0.021 0.000 1.031 95 S HN 0.457 nan 8.310 nan 0.000 0.483 96 V N 1.900 121.753 119.914 -0.102 0.000 2.482 96 V HA 0.632 4.752 4.120 -0.000 0.000 0.295 96 V C 0.787 176.909 176.094 0.046 0.000 1.026 96 V CA -0.199 62.016 62.300 -0.141 0.000 0.856 96 V CB 0.882 32.426 31.823 -0.465 0.000 1.001 96 V HN 1.250 nan 8.190 nan 0.000 0.424 97 G N 3.541 112.387 108.800 0.077 0.000 2.225 97 G HA2 0.040 4.000 3.960 -0.000 0.000 0.267 97 G HA3 0.040 4.000 3.960 -0.000 0.000 0.267 97 G C 1.195 176.178 174.900 0.139 0.000 1.024 97 G CA 0.930 46.113 45.100 0.139 0.000 0.784 97 G HN 2.336 nan 8.290 nan 0.000 0.507 98 G N -2.189 106.669 108.800 0.097 0.000 2.195 98 G HA2 -0.017 3.943 3.960 -0.000 0.000 0.246 98 G HA3 -0.017 3.943 3.960 -0.000 0.000 0.246 98 G C 0.433 175.393 174.900 0.100 0.000 0.984 98 G CA 0.541 45.695 45.100 0.089 0.000 0.633 98 G HN 1.904 nan 8.290 nan 0.000 0.525 99 L N 2.711 124.012 121.223 0.130 0.000 2.265 99 L HA 0.771 5.111 4.340 -0.000 0.000 0.288 99 L C 0.074 177.025 176.870 0.135 0.000 1.058 99 L CA -0.099 54.818 54.840 0.130 0.000 0.809 99 L CB 1.352 43.507 42.059 0.160 0.000 1.179 99 L HN 0.075 nan 8.230 nan 0.000 0.429 100 T N 4.660 119.258 114.554 0.074 0.000 2.794 100 T HA 0.606 4.956 4.350 -0.000 0.000 0.280 100 T C -0.604 174.100 174.700 0.005 0.000 0.987 100 T CA -0.396 61.745 62.100 0.068 0.000 0.993 100 T CB 1.516 70.408 68.868 0.041 0.000 0.939 100 T HN 0.367 nan 8.240 nan 0.000 0.449 101 V N 3.880 123.806 119.914 0.021 0.000 2.495 101 V HA 0.567 4.687 4.120 -0.000 0.000 0.298 101 V C 0.581 176.668 176.094 -0.011 0.000 1.031 101 V CA -0.890 61.369 62.300 -0.068 0.000 0.871 101 V CB 1.962 33.670 31.823 -0.192 0.000 0.988 101 V HN 1.106 nan 8.190 nan 0.000 0.432 102 T N 0.504 115.042 114.554 -0.026 0.000 2.928 102 T HA 0.613 4.963 4.350 -0.000 0.000 0.284 102 T C 0.944 175.637 174.700 -0.012 0.000 1.008 102 T CA 0.198 62.294 62.100 -0.007 0.000 1.057 102 T CB 1.492 70.358 68.868 -0.004 0.000 1.018 102 T HN 1.858 nan 8.240 nan 0.000 0.493 103 G N 0.942 109.744 108.800 0.004 0.000 2.160 103 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.251 103 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.251 103 G C -0.076 174.823 174.900 -0.003 0.000 1.008 103 G CA 0.315 45.418 45.100 0.005 0.000 0.724 103 G HN 1.071 nan 8.290 nan 0.000 0.514 104 Q N 0.515 120.315 119.800 -0.000 0.000 2.314 104 Q HA 0.668 5.008 4.340 -0.000 0.000 0.258 104 Q C 0.563 176.559 176.000 -0.008 0.000 0.954 104 Q CA 0.476 56.276 55.803 -0.005 0.000 0.890 104 Q CB 0.881 29.633 28.738 0.025 0.000 1.210 104 Q HN 1.233 nan 8.270 nan 0.000 0.410 105 A N 4.071 126.879 122.820 -0.020 0.000 2.491 105 A HA 0.446 4.766 4.320 -0.000 0.000 0.261 105 A C -0.773 176.772 177.584 -0.065 0.000 1.101 105 A CA -0.422 51.600 52.037 -0.025 0.000 0.772 105 A CB 0.249 19.227 19.000 -0.038 0.000 1.043 105 A HN 0.558 nan 8.150 nan 0.000 0.501 106 V N 4.355 124.245 119.914 -0.040 0.000 2.350 106 V HA 0.212 4.332 4.120 -0.000 0.000 0.285 106 V C -0.063 176.018 176.094 -0.022 0.000 1.014 106 V CA -0.453 61.785 62.300 -0.104 0.000 0.831 106 V CB 1.179 32.879 31.823 -0.204 0.000 1.000 106 V HN 0.972 nan 8.190 nan 0.000 0.433 107 E N 2.580 122.664 120.200 -0.193 0.000 2.105 107 E HA 0.293 4.643 4.350 -0.000 0.000 0.285 107 E C -0.099 176.532 176.600 0.052 0.000 1.055 107 E CA -0.084 56.090 56.400 -0.376 0.000 0.843 107 E CB 1.343 30.242 29.700 -1.335 0.000 1.067 107 E HN 0.585 nan 8.360 nan 0.000 0.398 108 S N 2.714 118.697 115.700 0.473 0.000 2.452 108 S HA 0.421 4.891 4.470 -0.000 0.000 0.284 108 S C -0.153 174.841 174.600 0.655 0.000 1.171 108 S CA -0.727 57.806 58.200 0.556 0.000 1.064 108 S CB 0.504 64.042 63.200 0.563 0.000 0.967 108 S HN 0.552 nan 8.310 nan 0.000 0.484 109 A N 5.213 128.373 122.820 0.567 0.000 2.409 109 A HA 0.346 4.666 4.320 -0.000 0.000 0.267 109 A C 1.063 178.699 177.584 0.088 0.000 1.127 109 A CA -0.320 51.898 52.037 0.300 0.000 0.795 109 A CB 0.222 19.283 19.000 0.101 0.000 1.061 109 A HN 1.009 nan 8.150 nan 0.000 0.502 110 K N 1.040 121.406 120.400 -0.057 0.000 2.186 110 K HA 0.013 4.333 4.320 -0.000 0.000 0.202 110 K C 0.063 176.601 176.600 -0.103 0.000 1.052 110 K CA 1.085 57.331 56.287 -0.068 0.000 0.965 110 K CB 0.061 32.495 32.500 -0.109 0.000 0.746 110 K HN 0.684 nan 8.250 nan 0.000 0.457 111 K N 0.376 120.661 120.400 -0.191 0.000 2.532 111 K HA 0.338 4.658 4.320 -0.000 0.000 0.265 111 K C -1.309 175.137 176.600 -0.255 0.000 0.948 111 K CA -0.769 55.414 56.287 -0.174 0.000 0.842 111 K CB 2.931 35.333 32.500 -0.164 0.000 1.392 111 K HN -0.145 nan 8.250 nan 0.000 0.436 112 V N -1.715 118.097 119.914 -0.169 0.000 3.007 112 V HA 0.647 4.767 4.120 -0.000 0.000 0.311 112 V C -0.096 176.036 176.094 0.063 0.000 1.120 112 V CA -0.918 61.302 62.300 -0.133 0.000 0.980 112 V CB 1.655 33.345 31.823 -0.221 0.000 1.033 112 V HN 0.902 nan 8.190 nan 0.000 0.429 113 S N 1.843 117.665 115.700 0.203 0.000 2.624 113 S HA 0.292 4.762 4.470 -0.000 0.000 0.263 113 S C 1.131 175.841 174.600 0.185 0.000 1.287 113 S CA 0.297 58.596 58.200 0.166 0.000 0.990 113 S CB 1.091 64.381 63.200 0.150 0.000 0.950 113 S HN 1.056 nan 8.310 nan 0.000 0.561 114 S N 1.478 117.240 115.700 0.104 0.000 2.383 114 S HA -0.139 4.331 4.470 -0.000 0.000 0.229 114 S C 2.280 176.935 174.600 0.091 0.000 1.030 114 S CA 1.450 59.708 58.200 0.097 0.000 1.002 114 S CB -0.868 62.364 63.200 0.054 0.000 0.829 114 S HN 0.941 nan 8.310 nan 0.000 0.467 115 S N 1.322 117.029 115.700 0.011 0.000 2.382 115 S HA -0.080 4.390 4.470 -0.000 0.000 0.228 115 S C 1.556 176.145 174.600 -0.020 0.000 1.027 115 S CA 1.003 59.160 58.200 -0.072 0.000 0.991 115 S CB -0.729 62.332 63.200 -0.230 0.000 0.823 115 S HN 0.397 nan 8.310 nan 0.000 0.469 116 F N 2.625 122.720 119.950 0.240 0.000 2.128 116 F HA 0.044 4.571 4.527 -0.000 0.000 0.295 116 F C 2.977 179.038 175.800 0.435 0.000 1.100 116 F CA 1.144 59.377 58.000 0.388 0.000 1.260 116 F CB -1.529 37.772 39.000 0.502 0.000 1.009 116 F HN 0.156 nan 8.300 nan 0.000 0.476 117 T N -0.420 114.453 114.554 0.532 0.000 2.699 117 T HA -0.234 4.115 4.350 -0.000 0.000 0.268 117 T C 1.688 176.523 174.700 0.225 0.000 1.036 117 T CA 1.799 64.137 62.100 0.396 0.000 1.147 117 T CB -0.397 68.632 68.868 0.268 0.000 0.862 117 T HN 0.312 nan 8.240 nan 0.000 0.446 118 E N 0.585 120.886 120.200 0.169 0.000 2.347 118 E HA -0.038 4.312 4.350 -0.000 0.000 0.196 118 E C -0.157 176.489 176.600 0.077 0.000 1.008 118 E CA 0.430 56.886 56.400 0.094 0.000 0.852 118 E CB 0.138 29.875 29.700 0.062 0.000 0.783 118 E HN 0.367 nan 8.360 nan 0.000 0.505 119 D N -0.201 120.266 120.400 0.111 0.000 2.467 119 D HA 0.025 4.665 4.640 -0.000 0.000 0.220 119 D C 0.644 176.968 176.300 0.040 0.000 1.103 119 D CA -0.037 54.012 54.000 0.081 0.000 0.886 119 D CB 1.325 42.199 40.800 0.123 0.000 1.025 119 D HN -0.036 nan 8.370 nan 0.000 0.514 120 S N 0.370 116.068 115.700 -0.003 0.000 2.447 120 S HA -0.177 4.293 4.470 -0.000 0.000 0.233 120 S C 1.706 176.260 174.600 -0.077 0.000 1.006 120 S CA 1.208 59.376 58.200 -0.055 0.000 0.957 120 S CB -0.326 62.849 63.200 -0.042 0.000 0.773 120 S HN 0.450 nan 8.310 nan 0.000 0.507 121 T N -0.776 113.753 114.554 -0.042 0.000 3.067 121 T HA 0.382 4.732 4.350 -0.000 0.000 0.257 121 T C 0.552 175.224 174.700 -0.046 0.000 1.105 121 T CA -0.153 61.919 62.100 -0.046 0.000 1.104 121 T CB -0.498 68.350 68.868 -0.032 0.000 0.925 121 T HN 0.418 nan 8.240 nan 0.000 0.498 122 I N 2.529 123.086 120.570 -0.021 0.000 2.330 122 I HA 0.306 4.476 4.170 -0.000 0.000 0.289 122 I C -0.083 176.000 176.117 -0.057 0.000 1.001 122 I CA -0.710 60.593 61.300 0.004 0.000 1.193 122 I CB 1.668 39.742 38.000 0.122 0.000 1.345 122 I HN -0.009 nan 8.210 nan 0.000 0.461 123 D N 5.192 125.530 120.400 -0.102 0.000 2.349 123 D HA 0.277 4.917 4.640 -0.000 0.000 0.214 123 D C 0.786 177.063 176.300 -0.039 0.000 1.063 123 D CA 0.404 54.343 54.000 -0.103 0.000 0.847 123 D CB 1.054 41.797 40.800 -0.094 0.000 0.933 123 D HN 0.790 nan 8.370 nan 0.000 0.513 124 G N -0.201 108.408 108.800 -0.317 0.000 2.362 124 G HA2 0.261 4.221 3.960 -0.000 0.000 0.288 124 G HA3 0.261 4.221 3.960 -0.000 0.000 0.288 124 G C -2.120 172.304 174.900 -0.793 0.000 1.305 124 G CA -0.947 43.564 45.100 -0.981 0.000 0.910 124 G HN 0.016 nan 8.290 nan 0.000 0.518 125 L N -0.363 120.230 121.223 -1.050 0.000 2.354 125 L HA 0.851 5.191 4.340 -0.000 0.000 0.269 125 L C -0.390 176.229 176.870 -0.419 0.000 1.005 125 L CA -0.738 53.773 54.840 -0.549 0.000 0.819 125 L CB 1.966 43.803 42.059 -0.370 0.000 1.311 125 L HN 0.691 nan 8.230 nan 0.000 0.423 126 L N 1.741 122.780 121.223 -0.306 0.000 2.388 126 L HA 0.718 5.058 4.340 -0.000 0.000 0.267 126 L C 0.106 176.757 176.870 -0.365 0.000 0.995 126 L CA -0.307 54.272 54.840 -0.435 0.000 0.864 126 L CB 1.111 42.701 42.059 -0.781 0.000 1.216 126 L HN 0.683 nan 8.230 nan 0.000 0.430 127 G N 4.160 112.841 108.800 -0.197 0.000 2.432 127 G HA2 0.434 4.394 3.960 -0.000 0.000 0.257 127 G HA3 0.434 4.394 3.960 -0.000 0.000 0.257 127 G C 0.043 174.869 174.900 -0.124 0.000 1.238 127 G CA -0.353 44.700 45.100 -0.078 0.000 0.838 127 G HN 0.707 nan 8.290 nan 0.000 0.547 128 L N 1.417 122.599 121.223 -0.067 0.000 3.333 128 L HA 0.314 4.654 4.340 -0.000 0.000 0.299 128 L C 1.461 178.473 176.870 0.238 0.000 1.256 128 L CA -0.310 54.492 54.840 -0.063 0.000 1.037 128 L CB 0.194 41.992 42.059 -0.435 0.000 1.423 128 L HN 0.631 nan 8.230 nan 0.000 0.605 129 A N -0.082 122.880 122.820 0.236 0.000 2.260 129 A HA 0.546 4.866 4.320 -0.000 0.000 0.278 129 A C -0.328 177.202 177.584 -0.090 0.000 1.269 129 A CA -0.110 52.054 52.037 0.213 0.000 0.824 129 A CB 0.067 19.249 19.000 0.304 0.000 1.238 129 A HN 0.062 nan 8.150 nan 0.000 0.507 130 F N -0.465 119.482 119.950 -0.006 0.000 2.410 130 F HA 0.235 4.762 4.527 -0.000 0.000 0.334 130 F C 1.764 177.548 175.800 -0.027 0.000 1.134 130 F CA 0.551 58.521 58.000 -0.051 0.000 1.227 130 F CB 1.039 39.938 39.000 -0.168 0.000 1.194 130 F HN 0.432 nan 8.300 nan 0.000 0.571 131 S N -0.169 115.604 115.700 0.121 0.000 2.474 131 S HA -0.169 4.301 4.470 -0.000 0.000 0.235 131 S C 2.132 176.756 174.600 0.040 0.000 0.997 131 S CA 1.216 59.449 58.200 0.056 0.000 0.949 131 S CB -0.345 62.875 63.200 0.034 0.000 0.766 131 S HN 0.855 nan 8.310 nan 0.000 0.517 132 T N 1.753 116.334 114.554 0.046 0.000 2.946 132 T HA 0.043 4.393 4.350 -0.000 0.000 0.271 132 T C 1.182 175.872 174.700 -0.017 0.000 1.104 132 T CA 0.782 62.885 62.100 0.005 0.000 1.114 132 T CB -0.373 68.487 68.868 -0.013 0.000 0.867 132 T HN 0.357 nan 8.240 nan 0.000 0.513 133 L N 0.741 121.952 121.223 -0.020 0.000 2.592 133 L HA 0.264 4.604 4.340 -0.000 0.000 0.227 133 L C 0.969 177.841 176.870 0.004 0.000 1.127 133 L CA -0.374 54.442 54.840 -0.040 0.000 0.884 133 L CB -0.415 41.588 42.059 -0.093 0.000 1.065 133 L HN 0.189 nan 8.230 nan 0.000 0.457 134 N N 0.443 119.152 118.700 0.015 0.000 2.454 134 N HA -0.086 4.654 4.740 -0.000 0.000 0.254 134 N C 1.257 176.787 175.510 0.033 0.000 1.228 134 N CA 0.528 53.592 53.050 0.024 0.000 0.900 134 N CB 0.895 39.390 38.487 0.013 0.000 1.089 134 N HN 0.063 nan 8.380 nan 0.000 0.449 135 T N -0.248 114.341 114.554 0.059 0.000 3.107 135 T HA 0.129 4.479 4.350 -0.000 0.000 0.249 135 T C 0.379 175.148 174.700 0.115 0.000 1.096 135 T CA -0.374 61.777 62.100 0.085 0.000 1.012 135 T CB -0.328 68.610 68.868 0.117 0.000 0.977 135 T HN 0.142 nan 8.240 nan 0.000 0.527 136 V N 2.320 122.295 119.914 0.101 0.000 2.655 136 V HA 0.427 4.547 4.120 -0.000 0.000 0.300 136 V C 0.551 176.685 176.094 0.067 0.000 1.044 136 V CA -0.233 62.135 62.300 0.113 0.000 1.095 136 V CB 1.080 32.945 31.823 0.070 0.000 0.952 136 V HN 0.537 nan 8.190 nan 0.000 0.485 137 S N 5.131 120.870 115.700 0.065 0.000 2.542 137 S HA 0.608 5.078 4.470 -0.000 0.000 0.293 137 S C -1.763 172.852 174.600 0.024 0.000 1.089 137 S CA -1.426 56.794 58.200 0.032 0.000 0.961 137 S CB 2.251 65.463 63.200 0.020 0.000 1.062 137 S HN 0.598 nan 8.310 nan 0.000 0.483 138 P HA 0.135 nan 4.420 nan 0.000 0.227 138 P C 0.017 177.321 177.300 0.006 0.000 1.161 138 P CA 0.484 63.587 63.100 0.006 0.000 0.788 138 P CB -0.031 31.669 31.700 -0.000 0.000 0.822 139 T N 1.633 116.191 114.554 0.008 0.000 2.770 139 T HA 0.254 4.604 4.350 -0.000 0.000 0.283 139 T C 0.030 174.736 174.700 0.009 0.000 0.988 139 T CA -0.350 61.753 62.100 0.005 0.000 0.957 139 T CB 1.229 70.097 68.868 0.000 0.000 0.930 139 T HN 0.006 nan 8.240 nan 0.000 0.443 140 Q N 2.256 122.061 119.800 0.008 0.000 2.432 140 Q HA 0.188 4.528 4.340 -0.000 0.000 0.264 140 Q C 0.071 176.072 176.000 0.002 0.000 1.035 140 Q CA -0.328 55.480 55.803 0.009 0.000 0.908 140 Q CB 0.564 29.307 28.738 0.007 0.000 1.280 140 Q HN 0.417 nan 8.270 nan 0.000 0.455 141 Q N 1.341 121.140 119.800 -0.001 0.000 2.266 141 Q HA 0.340 4.680 4.340 -0.000 0.000 0.261 141 Q C -0.825 175.167 176.000 -0.014 0.000 0.985 141 Q CA -0.505 55.291 55.803 -0.012 0.000 0.873 141 Q CB 1.523 30.248 28.738 -0.020 0.000 1.306 141 Q HN 0.386 nan 8.270 nan 0.000 0.447 142 K N 1.001 121.389 120.400 -0.021 0.000 2.237 142 K HA 0.194 4.514 4.320 -0.000 0.000 0.270 142 K C 0.490 177.076 176.600 -0.024 0.000 1.015 142 K CA -0.153 56.120 56.287 -0.024 0.000 0.949 142 K CB 0.479 32.954 32.500 -0.041 0.000 0.976 142 K HN 0.685 nan 8.250 nan 0.000 0.472 143 T N -0.887 113.661 114.554 -0.010 0.000 2.802 143 T HA -0.010 4.340 4.350 -0.000 0.000 0.305 143 T C 1.091 175.797 174.700 0.009 0.000 1.053 143 T CA -0.453 61.652 62.100 0.007 0.000 1.058 143 T CB 0.287 69.181 68.868 0.044 0.000 0.988 143 T HN 0.522 nan 8.240 nan 0.000 0.539 144 F N 1.155 121.019 119.950 -0.145 0.000 2.091 144 F HA -0.067 4.460 4.527 -0.000 0.000 0.299 144 F C 1.804 177.557 175.800 -0.077 0.000 1.103 144 F CA 1.537 59.430 58.000 -0.179 0.000 1.228 144 F CB -0.563 38.238 39.000 -0.332 0.000 0.984 144 F HN 0.647 nan 8.300 nan 0.000 0.477 145 F N 1.342 121.204 119.950 -0.147 0.000 2.102 145 F HA -0.194 4.333 4.527 -0.000 0.000 0.298 145 F C 2.425 178.174 175.800 -0.085 0.000 1.105 145 F CA 2.098 60.044 58.000 -0.089 0.000 1.239 145 F CB -1.143 37.921 39.000 0.107 0.000 0.991 145 F HN 0.058 nan 8.300 nan 0.000 0.474 146 D N 0.165 120.465 120.400 -0.166 0.000 2.104 146 D HA -0.223 4.417 4.640 -0.000 0.000 0.194 146 D C 1.813 177.969 176.300 -0.240 0.000 0.994 146 D CA 1.634 55.481 54.000 -0.254 0.000 0.830 146 D CB -0.418 40.315 40.800 -0.111 0.000 0.959 146 D HN 0.468 nan 8.370 nan 0.000 0.452 147 N N -0.257 118.311 118.700 -0.220 0.000 2.309 147 N HA -0.093 4.647 4.740 -0.000 0.000 0.182 147 N C 1.649 176.996 175.510 -0.271 0.000 1.018 147 N CA 0.871 53.790 53.050 -0.218 0.000 0.876 147 N CB 0.049 38.413 38.487 -0.205 0.000 0.972 147 N HN 0.100 nan 8.380 nan 0.000 0.434 148 A N 1.020 123.615 122.820 -0.376 0.000 2.067 148 A HA -0.021 4.299 4.320 -0.000 0.000 0.217 148 A C 1.876 179.359 177.584 -0.168 0.000 1.156 148 A CA 0.782 52.624 52.037 -0.325 0.000 0.683 148 A CB -0.049 18.685 19.000 -0.443 0.000 0.808 148 A HN 0.143 nan 8.150 nan 0.000 0.455 149 K N 0.060 120.335 120.400 -0.209 0.000 2.103 149 K HA -0.109 4.211 4.320 -0.000 0.000 0.207 149 K C 2.216 178.772 176.600 -0.072 0.000 1.048 149 K CA 1.100 57.294 56.287 -0.155 0.000 0.930 149 K CB -0.310 32.038 32.500 -0.252 0.000 0.716 149 K HN 0.444 nan 8.250 nan 0.000 0.444 150 A N 1.339 124.110 122.820 -0.082 0.000 1.940 150 A HA -0.195 4.125 4.320 -0.000 0.000 0.219 150 A C 2.149 179.720 177.584 -0.022 0.000 1.176 150 A CA 2.278 54.287 52.037 -0.046 0.000 0.631 150 A CB -0.495 18.474 19.000 -0.051 0.000 0.814 150 A HN 0.416 nan 8.150 nan 0.000 0.446 151 S N -1.194 114.491 115.700 -0.024 0.000 2.486 151 S HA 0.294 4.764 4.470 -0.000 0.000 0.220 151 S C 0.672 175.295 174.600 0.038 0.000 1.011 151 S CA -0.373 57.827 58.200 -0.000 0.000 0.921 151 S CB -0.535 62.656 63.200 -0.016 0.000 0.785 151 S HN 0.356 nan 8.310 nan 0.000 0.517 152 L N 2.409 123.669 121.223 0.061 0.000 2.483 152 L HA 0.140 4.480 4.340 -0.000 0.000 0.275 152 L C 1.131 178.078 176.870 0.127 0.000 1.220 152 L CA -0.352 54.567 54.840 0.133 0.000 0.833 152 L CB 0.273 42.455 42.059 0.205 0.000 1.102 152 L HN 0.100 nan 8.230 nan 0.000 0.490 153 D N -0.123 120.371 120.400 0.157 0.000 2.218 153 D HA -0.071 4.569 4.640 -0.000 0.000 0.204 153 D C 0.594 176.980 176.300 0.143 0.000 0.976 153 D CA 0.984 55.066 54.000 0.137 0.000 0.853 153 D CB 0.264 41.153 40.800 0.148 0.000 0.939 153 D HN 0.374 nan 8.370 nan 0.000 0.481 154 S N -0.984 114.826 115.700 0.182 0.000 2.533 154 S HA 0.364 4.834 4.470 -0.000 0.000 0.271 154 S C -2.812 171.920 174.600 0.220 0.000 1.143 154 S CA -1.302 57.001 58.200 0.171 0.000 0.891 154 S CB 2.181 65.483 63.200 0.170 0.000 1.105 154 S HN -0.247 nan 8.310 nan 0.000 0.468 155 P HA 0.323 nan 4.420 nan 0.000 0.225 155 P C -0.946 176.646 177.300 0.487 0.000 1.813 155 P CA -0.121 63.139 63.100 0.268 0.000 1.013 155 P CB -0.153 31.624 31.700 0.128 0.000 1.961 156 V N 3.371 123.598 119.914 0.520 0.000 3.049 156 V HA 0.627 4.747 4.120 -0.000 0.000 0.309 156 V C -0.284 175.898 176.094 0.148 0.000 1.148 156 V CA -0.777 61.704 62.300 0.301 0.000 0.990 156 V CB 2.256 34.145 31.823 0.109 0.000 1.039 156 V HN 0.310 nan 8.190 nan 0.000 0.430 157 F N 0.094 119.812 119.950 -0.387 0.000 2.613 157 F HA 0.943 5.470 4.527 -0.000 0.000 0.314 157 F C -0.291 175.203 175.800 -0.510 0.000 1.075 157 F CA -0.670 56.939 58.000 -0.652 0.000 0.945 157 F CB 1.986 40.245 39.000 -1.235 0.000 1.310 157 F HN 0.534 nan 8.300 nan 0.000 0.467 158 T N -0.093 114.218 114.554 -0.404 0.000 2.893 158 T HA 0.867 5.217 4.350 -0.000 0.000 0.291 158 T C -1.027 173.438 174.700 -0.390 0.000 1.028 158 T CA -0.598 61.178 62.100 -0.540 0.000 0.995 158 T CB 1.498 69.913 68.868 -0.755 0.000 1.051 158 T HN 1.324 nan 8.240 nan 0.000 0.470 159 A N 1.824 124.364 122.820 -0.466 0.000 2.318 159 A HA 0.680 5.000 4.320 -0.000 0.000 0.317 159 A C -0.722 176.524 177.584 -0.563 0.000 1.159 159 A CA -0.648 51.066 52.037 -0.538 0.000 0.799 159 A CB 1.089 19.941 19.000 -0.248 0.000 1.194 159 A HN 0.842 nan 8.150 nan 0.000 0.479 160 D N 3.230 123.319 120.400 -0.518 0.000 2.400 160 D HA 0.368 5.008 4.640 -0.000 0.000 0.272 160 D C -0.766 175.368 176.300 -0.277 0.000 1.220 160 D CA -0.053 53.791 54.000 -0.259 0.000 0.897 160 D CB 0.087 40.864 40.800 -0.037 0.000 1.134 160 D HN 0.442 nan 8.370 nan 0.000 0.507 161 L N 1.388 122.421 121.223 -0.317 0.000 2.371 161 L HA 0.622 4.962 4.340 -0.000 0.000 0.272 161 L C 1.332 178.115 176.870 -0.146 0.000 1.124 161 L CA -0.804 53.794 54.840 -0.404 0.000 0.816 161 L CB 1.517 43.190 42.059 -0.643 0.000 1.129 161 L HN 0.263 nan 8.230 nan 0.000 0.448 162 G N 0.742 109.518 108.800 -0.040 0.000 2.412 162 G HA2 0.273 4.233 3.960 -0.000 0.000 0.318 162 G HA3 0.273 4.233 3.960 -0.000 0.000 0.318 162 G C -1.386 173.586 174.900 0.120 0.000 1.146 162 G CA -0.340 44.811 45.100 0.084 0.000 0.882 162 G HN 0.486 nan 8.290 nan 0.000 0.501 163 Y N 2.557 122.780 120.300 -0.128 0.000 2.539 163 Y HA 0.191 4.741 4.550 -0.000 0.000 0.352 163 Y C 0.959 176.771 175.900 -0.146 0.000 1.004 163 Y CA -0.355 57.536 58.100 -0.349 0.000 1.278 163 Y CB -0.701 37.350 38.460 -0.682 0.000 1.136 163 Y HN 0.786 nan 8.280 nan 0.000 0.528 164 H N 2.674 121.541 119.070 -0.339 0.000 2.713 164 H HA -0.183 4.373 4.556 -0.000 0.000 0.311 164 H C -0.416 174.820 175.328 -0.154 0.000 1.175 164 H CA 0.924 56.775 56.048 -0.327 0.000 1.143 164 H CB -1.395 28.059 29.762 -0.512 0.000 1.434 164 H HN 0.694 nan 8.280 nan 0.000 0.418 165 A N -0.484 122.344 122.820 0.014 0.000 2.612 165 A HA 0.651 4.971 4.320 -0.000 0.000 0.293 165 A C -2.705 174.925 177.584 0.077 0.000 1.075 165 A CA -1.385 50.681 52.037 0.048 0.000 0.680 165 A CB 1.759 20.801 19.000 0.070 0.000 1.279 165 A HN -0.038 nan 8.150 nan 0.000 0.411 166 P HA 0.519 nan 4.420 nan 0.000 0.272 166 P C 0.397 177.727 177.300 0.049 0.000 1.240 166 P CA 0.302 63.439 63.100 0.062 0.000 0.791 166 P CB 1.140 32.863 31.700 0.038 0.000 0.978 167 G N -0.556 108.256 108.800 0.021 0.000 2.911 167 G HA2 0.673 4.633 3.960 -0.000 0.000 0.299 167 G HA3 0.673 4.633 3.960 -0.000 0.000 0.299 167 G C -1.633 173.225 174.900 -0.070 0.000 1.283 167 G CA -0.494 44.581 45.100 -0.041 0.000 0.805 167 G HN 0.410 nan 8.290 nan 0.000 0.548 168 T N -0.239 114.225 114.554 -0.151 0.000 2.952 168 T HA 0.517 4.867 4.350 -0.000 0.000 0.305 168 T C -1.838 172.694 174.700 -0.281 0.000 1.064 168 T CA -0.184 61.849 62.100 -0.111 0.000 1.008 168 T CB 1.552 70.415 68.868 -0.008 0.000 1.078 168 T HN 0.332 nan 8.240 nan 0.000 0.459 169 Y N 1.957 122.210 120.300 -0.077 0.000 2.331 169 Y HA 0.454 5.004 4.550 -0.000 0.000 0.338 169 Y C 0.716 176.580 175.900 -0.059 0.000 0.976 169 Y CA -0.610 57.425 58.100 -0.109 0.000 1.137 169 Y CB 1.221 39.667 38.460 -0.022 0.000 1.172 169 Y HN 0.573 nan 8.280 nan 0.000 0.478 170 N N 2.949 121.592 118.700 -0.094 0.000 2.361 170 N HA 0.556 5.296 4.740 -0.000 0.000 0.302 170 N C -1.767 173.575 175.510 -0.280 0.000 1.074 170 N CA -0.702 52.275 53.050 -0.122 0.000 0.850 170 N CB 1.455 39.606 38.487 -0.560 0.000 1.228 170 N HN 0.295 nan 8.380 nan 0.000 0.491 171 F N 0.389 120.454 119.950 0.191 0.000 2.493 171 F HA 0.490 5.017 4.527 -0.000 0.000 0.329 171 F C 1.150 177.157 175.800 0.345 0.000 1.126 171 F CA -0.326 57.832 58.000 0.263 0.000 0.937 171 F CB 1.991 41.176 39.000 0.308 0.000 1.146 171 F HN 0.706 nan 8.300 nan 0.000 0.442 172 G N 2.450 111.510 108.800 0.432 0.000 2.175 172 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.244 172 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.244 172 G C -0.402 174.774 174.900 0.460 0.000 0.982 172 G CA 0.144 45.503 45.100 0.433 0.000 0.641 172 G HN 0.999 nan 8.290 nan 0.000 0.527 173 F N -1.524 118.532 119.950 0.177 0.000 2.693 173 F HA 0.787 5.314 4.527 -0.000 0.000 0.309 173 F C -1.029 174.872 175.800 0.169 0.000 1.129 173 F CA -2.626 55.466 58.000 0.154 0.000 0.948 173 F CB 0.825 39.909 39.000 0.140 0.000 1.315 173 F HN 0.029 nan 8.300 nan 0.000 0.447 174 I N 2.238 122.924 120.570 0.193 0.000 2.355 174 I HA 0.218 4.388 4.170 -0.000 0.000 0.288 174 I C -0.840 175.448 176.117 0.285 0.000 0.999 174 I CA -0.527 60.883 61.300 0.183 0.000 1.163 174 I CB 1.287 39.432 38.000 0.243 0.000 1.316 174 I HN 0.557 nan 8.210 nan 0.000 0.454 175 D N 5.049 125.586 120.400 0.227 0.000 2.359 175 D HA 0.015 4.655 4.640 -0.000 0.000 0.250 175 D C 1.405 177.694 176.300 -0.018 0.000 1.264 175 D CA -0.095 54.029 54.000 0.207 0.000 0.911 175 D CB 1.084 42.007 40.800 0.205 0.000 1.056 175 D HN 0.657 nan 8.370 nan 0.000 0.499 176 T N -0.468 114.055 114.554 -0.052 0.000 3.113 176 T HA -0.146 4.204 4.350 -0.000 0.000 0.263 176 T C 1.547 175.896 174.700 -0.585 0.000 1.143 176 T CA 1.210 63.098 62.100 -0.353 0.000 1.090 176 T CB -0.357 68.409 68.868 -0.170 0.000 0.922 176 T HN 0.383 nan 8.240 nan 0.000 0.521 177 T N -1.807 112.548 114.554 -0.332 0.000 3.107 177 T HA 0.524 4.874 4.350 -0.000 0.000 0.249 177 T C 1.797 176.317 174.700 -0.300 0.000 1.096 177 T CA 0.220 62.147 62.100 -0.288 0.000 1.012 177 T CB -0.184 68.604 68.868 -0.133 0.000 0.977 177 T HN 0.425 nan 8.240 nan 0.000 0.527 178 A N 0.466 123.053 122.820 -0.388 0.000 2.275 178 A HA 0.525 4.845 4.320 -0.000 0.000 0.212 178 A C 0.342 177.759 177.584 -0.278 0.000 1.201 178 A CA -0.375 51.503 52.037 -0.264 0.000 0.843 178 A CB -0.402 18.495 19.000 -0.171 0.000 0.873 178 A HN 0.837 nan 8.150 nan 0.000 0.492 179 Y N -3.018 117.025 120.300 -0.427 0.000 2.655 179 Y HA 0.684 5.234 4.550 -0.000 0.000 0.336 179 Y C -0.192 175.586 175.900 -0.202 0.000 1.154 179 Y CA -0.806 57.099 58.100 -0.325 0.000 1.055 179 Y CB 0.482 38.656 38.460 -0.477 0.000 1.295 179 Y HN 0.005 nan 8.280 nan 0.000 0.465 180 T N -1.035 113.548 114.554 0.049 0.000 2.952 180 T HA 0.739 5.089 4.350 -0.000 0.000 0.286 180 T C 0.604 175.359 174.700 0.093 0.000 1.024 180 T CA -0.095 62.000 62.100 -0.008 0.000 1.029 180 T CB 0.995 69.850 68.868 -0.021 0.000 1.094 180 T HN 2.182 nan 8.240 nan 0.000 0.515 181 G N 1.634 110.451 108.800 0.029 0.000 2.564 181 G HA2 -0.033 3.927 3.960 -0.000 0.000 0.273 181 G HA3 -0.033 3.927 3.960 -0.000 0.000 0.273 181 G C 0.036 175.011 174.900 0.126 0.000 1.242 181 G CA 0.110 45.235 45.100 0.042 0.000 0.951 181 G HN 2.070 nan 8.290 nan 0.000 0.564 182 S N -1.111 114.636 115.700 0.078 0.000 2.638 182 S HA 0.773 5.243 4.470 -0.000 0.000 0.302 182 S C -0.063 174.494 174.600 -0.072 0.000 1.096 182 S CA -0.661 57.590 58.200 0.085 0.000 0.953 182 S CB 2.011 65.240 63.200 0.047 0.000 1.107 182 S HN 0.947 nan 8.310 nan 0.000 0.503 183 I N 1.747 122.202 120.570 -0.192 0.000 2.441 183 I HA 0.237 4.407 4.170 -0.000 0.000 0.287 183 I C 0.161 176.086 176.117 -0.320 0.000 1.049 183 I CA 0.110 61.167 61.300 -0.405 0.000 1.381 183 I CB 1.052 38.688 38.000 -0.606 0.000 1.409 183 I HN 0.597 nan 8.210 nan 0.000 0.523 184 T N 5.664 120.025 114.554 -0.322 0.000 2.771 184 T HA 0.437 4.787 4.350 -0.000 0.000 0.281 184 T C -0.649 173.862 174.700 -0.315 0.000 0.982 184 T CA -0.302 61.679 62.100 -0.197 0.000 0.978 184 T CB 0.398 69.208 68.868 -0.097 0.000 0.930 184 T HN 0.147 nan 8.240 nan 0.000 0.447 185 Y N 1.272 121.548 120.300 -0.040 0.000 2.352 185 Y HA 0.602 5.152 4.550 -0.000 0.000 0.326 185 Y C 1.004 176.909 175.900 0.008 0.000 1.166 185 Y CA -0.453 57.619 58.100 -0.047 0.000 1.182 185 Y CB 1.835 40.270 38.460 -0.041 0.000 1.216 185 Y HN 0.485 nan 8.280 nan 0.000 0.474 186 T N 1.199 115.858 114.554 0.175 0.000 2.903 186 T HA 0.739 5.089 4.350 -0.000 0.000 0.299 186 T C -0.904 173.918 174.700 0.204 0.000 1.093 186 T CA -0.675 61.537 62.100 0.187 0.000 1.002 186 T CB 0.686 69.687 68.868 0.221 0.000 1.127 186 T HN 0.829 nan 8.240 nan 0.000 0.488 187 A N 2.340 125.283 122.820 0.205 0.000 2.445 187 A HA 0.596 4.916 4.320 -0.000 0.000 0.242 187 A C -0.221 177.508 177.584 0.242 0.000 1.075 187 A CA -0.208 51.941 52.037 0.186 0.000 0.777 187 A CB 0.136 19.223 19.000 0.146 0.000 1.013 187 A HN 0.710 nan 8.150 nan 0.000 0.493 188 V N 1.677 121.715 119.914 0.206 0.000 2.555 188 V HA 0.509 4.629 4.120 -0.000 0.000 0.302 188 V C 0.406 176.557 176.094 0.096 0.000 1.038 188 V CA -0.392 62.044 62.300 0.226 0.000 0.887 188 V CB 1.864 33.847 31.823 0.267 0.000 0.991 188 V HN 0.968 nan 8.190 nan 0.000 0.434 189 S N 2.275 118.037 115.700 0.104 0.000 2.462 189 S HA 0.371 4.841 4.470 -0.000 0.000 0.294 189 S C 0.807 175.352 174.600 -0.092 0.000 1.144 189 S CA 0.088 58.293 58.200 0.008 0.000 1.088 189 S CB 1.181 64.416 63.200 0.057 0.000 1.009 189 S HN 0.999 nan 8.310 nan 0.000 0.484 190 T N 1.829 116.231 114.554 -0.254 0.000 3.186 190 T HA 0.269 4.619 4.350 -0.000 0.000 0.257 190 T C 1.223 175.789 174.700 -0.224 0.000 1.029 190 T CA -0.289 61.553 62.100 -0.430 0.000 0.916 190 T CB -0.047 68.312 68.868 -0.848 0.000 1.041 190 T HN 0.640 nan 8.240 nan 0.000 0.562 191 K N 0.811 121.149 120.400 -0.104 0.000 2.209 191 K HA -0.053 4.266 4.320 -0.000 0.000 0.204 191 K C 1.494 178.074 176.600 -0.033 0.000 1.048 191 K CA 0.985 57.238 56.287 -0.057 0.000 0.940 191 K CB 0.127 32.617 32.500 -0.016 0.000 0.729 191 K HN 0.238 nan 8.250 nan 0.000 0.451 192 Q N -1.143 118.659 119.800 0.004 0.000 2.219 192 Q HA 0.139 4.479 4.340 -0.000 0.000 0.209 192 Q C 0.752 176.630 176.000 -0.203 0.000 0.854 192 Q CA 0.683 56.495 55.803 0.015 0.000 0.960 192 Q CB 1.561 30.438 28.738 0.231 0.000 1.116 192 Q HN 0.545 nan 8.270 nan 0.000 0.500 193 G N 0.591 109.282 108.800 -0.181 0.000 2.176 193 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.253 193 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.253 193 G C -0.084 174.760 174.900 -0.094 0.000 0.979 193 G CA 0.009 44.982 45.100 -0.212 0.000 0.641 193 G HN 0.247 nan 8.290 nan 0.000 0.530 194 F N -1.259 118.830 119.950 0.232 0.000 2.509 194 F HA 0.717 5.244 4.527 -0.000 0.000 0.334 194 F C 0.398 176.434 175.800 0.393 0.000 1.060 194 F CA -1.627 56.582 58.000 0.349 0.000 0.997 194 F CB 0.594 39.786 39.000 0.321 0.000 1.271 194 F HN 0.006 nan 8.300 nan 0.000 0.488 195 W N 1.855 123.623 121.300 0.779 0.000 1.836 195 W HA 0.279 4.939 4.660 -0.000 0.000 0.449 195 W C 0.061 176.933 176.519 0.589 0.000 0.787 195 W CA -0.185 57.565 57.345 0.675 0.000 1.729 195 W CB -0.262 29.569 29.460 0.619 0.000 1.802 195 W HN 0.317 nan 8.180 nan 0.000 0.257 196 E N 4.012 124.590 120.200 0.630 0.000 2.197 196 E HA 0.302 4.652 4.350 -0.000 0.000 0.281 196 E C -0.284 176.631 176.600 0.526 0.000 0.995 196 E CA -0.668 56.042 56.400 0.518 0.000 0.808 196 E CB 1.194 31.108 29.700 0.357 0.000 1.093 196 E HN 0.342 nan 8.360 nan 0.000 0.394 197 W N 2.020 123.445 121.300 0.209 0.000 3.018 197 W HA 0.501 5.161 4.660 -0.000 0.000 0.352 197 W C -1.700 174.895 176.519 0.127 0.000 1.230 197 W CA -1.072 56.367 57.345 0.157 0.000 1.162 197 W CB 0.528 30.081 29.460 0.156 0.000 1.483 197 W HN 0.255 nan 8.180 nan 0.000 0.584 198 T N 2.013 116.622 114.554 0.092 0.000 2.833 198 T HA 0.274 4.624 4.350 -0.000 0.000 0.297 198 T C -0.196 174.412 174.700 -0.153 0.000 1.015 198 T CA -0.201 61.814 62.100 -0.141 0.000 0.963 198 T CB 1.236 70.115 68.868 0.019 0.000 0.955 198 T HN 0.527 nan 8.240 nan 0.000 0.449 199 S N 2.005 117.361 115.700 -0.573 0.000 2.572 199 S HA 0.135 4.605 4.470 -0.000 0.000 0.279 199 S C 1.666 176.307 174.600 0.069 0.000 1.341 199 S CA -0.157 57.918 58.200 -0.208 0.000 1.043 199 S CB 0.450 63.492 63.200 -0.263 0.000 0.887 199 S HN 0.819 nan 8.310 nan 0.000 0.516 200 T N 1.576 116.266 114.554 0.228 0.000 3.113 200 T HA 0.496 4.846 4.350 -0.000 0.000 0.256 200 T C 1.008 175.875 174.700 0.279 0.000 1.131 200 T CA 0.308 62.561 62.100 0.254 0.000 1.074 200 T CB -0.430 68.608 68.868 0.283 0.000 0.944 200 T HN 1.229 nan 8.240 nan 0.000 0.516 201 G N 0.572 109.497 108.800 0.209 0.000 2.350 201 G HA2 0.410 4.370 3.960 -0.000 0.000 0.282 201 G HA3 0.410 4.370 3.960 -0.000 0.000 0.282 201 G C -1.899 172.829 174.900 -0.285 0.000 1.314 201 G CA -0.519 44.441 45.100 -0.232 0.000 0.915 201 G HN 0.779 nan 8.290 nan 0.000 0.499 202 Y N -2.207 117.534 120.300 -0.933 0.000 2.638 202 Y HA 0.921 5.471 4.550 -0.000 0.000 0.335 202 Y C -0.386 175.135 175.900 -0.632 0.000 1.155 202 Y CA -1.132 56.615 58.100 -0.587 0.000 1.046 202 Y CB 1.186 39.411 38.460 -0.391 0.000 1.303 202 Y HN 1.909 nan 8.280 nan 0.000 0.460 203 A N 1.148 123.661 122.820 -0.512 0.000 2.475 203 A HA 0.781 5.101 4.320 -0.000 0.000 0.301 203 A C -1.984 175.430 177.584 -0.284 0.000 1.059 203 A CA -0.880 50.920 52.037 -0.394 0.000 0.710 203 A CB 1.679 20.590 19.000 -0.147 0.000 1.288 203 A HN 0.828 nan 8.150 nan 0.000 0.408 204 V N 2.426 122.277 119.914 -0.106 0.000 2.370 204 V HA 0.610 4.730 4.120 -0.000 0.000 0.283 204 V C 1.266 177.339 176.094 -0.035 0.000 1.023 204 V CA 0.899 63.215 62.300 0.028 0.000 0.857 204 V CB 0.262 32.135 31.823 0.083 0.000 0.985 204 V HN 2.163 nan 8.190 nan 0.000 0.443 205 G N 5.249 114.043 108.800 -0.011 0.000 2.634 205 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.309 205 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.309 205 G C 0.921 175.789 174.900 -0.054 0.000 1.265 205 G CA 0.629 45.705 45.100 -0.040 0.000 0.998 205 G HN 1.521 nan 8.290 nan 0.000 0.551 206 S N 0.930 116.597 115.700 -0.055 0.000 2.660 206 S HA 0.541 5.011 4.470 -0.000 0.000 0.227 206 S C 1.167 175.734 174.600 -0.054 0.000 0.948 206 S CA 0.764 58.932 58.200 -0.053 0.000 0.948 206 S CB 0.161 63.333 63.200 -0.046 0.000 0.779 206 S HN 1.687 nan 8.310 nan 0.000 0.487 207 G N 1.611 110.373 108.800 -0.064 0.000 2.525 207 G HA2 0.482 4.442 3.960 -0.000 0.000 0.287 207 G HA3 0.482 4.442 3.960 -0.000 0.000 0.287 207 G C -0.013 174.842 174.900 -0.075 0.000 1.350 207 G CA -0.280 44.778 45.100 -0.069 0.000 1.039 207 G HN 0.457 nan 8.290 nan 0.000 0.513 208 T N -2.325 112.177 114.554 -0.087 0.000 2.910 208 T HA 0.417 4.767 4.350 -0.000 0.000 0.293 208 T C -0.313 174.307 174.700 -0.133 0.000 1.015 208 T CA -0.516 61.539 62.100 -0.076 0.000 1.094 208 T CB 1.152 69.976 68.868 -0.073 0.000 0.968 208 T HN 0.276 nan 8.240 nan 0.000 0.521 209 F N 2.883 122.701 119.950 -0.221 0.000 2.472 209 F HA 0.366 4.893 4.527 -0.000 0.000 0.364 209 F C 0.302 175.938 175.800 -0.273 0.000 1.090 209 F CA -0.699 57.136 58.000 -0.275 0.000 1.188 209 F CB 0.531 39.417 39.000 -0.190 0.000 1.105 209 F HN 0.349 nan 8.300 nan 0.000 0.536 210 K N 5.006 124.867 120.400 -0.898 0.000 2.253 210 K HA 0.176 4.496 4.320 -0.000 0.000 0.277 210 K C -0.332 175.861 176.600 -0.678 0.000 1.053 210 K CA -0.395 55.503 56.287 -0.647 0.000 0.892 210 K CB 1.184 33.272 32.500 -0.687 0.000 1.102 210 K HN 0.631 nan 8.250 nan 0.000 0.469 211 S N 1.455 117.013 115.700 -0.237 0.000 2.414 211 S HA 0.235 4.705 4.470 -0.000 0.000 0.290 211 S C 0.077 174.648 174.600 -0.049 0.000 1.160 211 S CA -0.388 57.784 58.200 -0.046 0.000 1.069 211 S CB 0.334 63.610 63.200 0.126 0.000 1.012 211 S HN 0.507 nan 8.310 nan 0.000 0.510 212 T N 1.966 116.497 114.554 -0.038 0.000 3.172 212 T HA 0.392 4.742 4.350 -0.000 0.000 0.320 212 T C -0.526 174.194 174.700 0.034 0.000 1.085 212 T CA -0.530 61.578 62.100 0.013 0.000 1.052 212 T CB 1.421 70.314 68.868 0.041 0.000 1.107 212 T HN 0.852 nan 8.240 nan 0.000 0.458 213 S N 4.973 120.692 115.700 0.032 0.000 2.516 213 S HA 0.480 4.950 4.470 -0.000 0.000 0.282 213 S C -0.053 174.547 174.600 -0.001 0.000 1.286 213 S CA -0.343 57.871 58.200 0.024 0.000 1.066 213 S CB -0.472 62.742 63.200 0.023 0.000 0.884 213 S HN 0.598 nan 8.310 nan 0.000 0.491 214 I N 4.595 125.146 120.570 -0.031 0.000 2.437 214 I HA 0.243 4.413 4.170 -0.000 0.000 0.279 214 I C -0.165 175.870 176.117 -0.138 0.000 1.028 214 I CA -0.649 60.614 61.300 -0.062 0.000 1.142 214 I CB 1.426 39.409 38.000 -0.029 0.000 1.266 214 I HN 0.608 nan 8.210 nan 0.000 0.461 215 D N 5.522 125.862 120.400 -0.100 0.000 2.312 215 D HA 0.499 5.139 4.640 -0.000 0.000 0.252 215 D C -0.067 176.176 176.300 -0.095 0.000 1.150 215 D CA 0.409 54.345 54.000 -0.107 0.000 0.870 215 D CB 1.571 42.352 40.800 -0.031 0.000 1.153 215 D HN 0.729 nan 8.370 nan 0.000 0.457 216 G N 2.357 111.076 108.800 -0.135 0.000 2.663 216 G HA2 0.532 4.492 3.960 -0.000 0.000 0.299 216 G HA3 0.532 4.492 3.960 -0.000 0.000 0.299 216 G C -0.930 174.067 174.900 0.161 0.000 1.372 216 G CA -0.775 44.341 45.100 0.027 0.000 0.781 216 G HN 0.578 nan 8.290 nan 0.000 0.491 217 I N -2.136 118.619 120.570 0.308 0.000 2.530 217 I HA 0.838 5.008 4.170 -0.000 0.000 0.297 217 I C 0.188 176.682 176.117 0.629 0.000 1.011 217 I CA -1.280 60.282 61.300 0.438 0.000 1.107 217 I CB 2.370 40.462 38.000 0.154 0.000 1.285 217 I HN 0.650 nan 8.210 nan 0.000 0.436 218 A N 3.823 127.076 122.820 0.722 0.000 2.343 218 A HA 0.395 4.715 4.320 -0.000 0.000 0.305 218 A C -0.695 177.203 177.584 0.522 0.000 1.308 218 A CA -0.075 52.327 52.037 0.609 0.000 0.949 218 A CB -0.154 19.084 19.000 0.397 0.000 1.148 218 A HN 0.742 nan 8.150 nan 0.000 0.545 219 D N 2.638 123.285 120.400 0.412 0.000 2.421 219 D HA 0.231 4.871 4.640 -0.000 0.000 0.254 219 D C 1.374 177.839 176.300 0.275 0.000 1.238 219 D CA 0.279 54.476 54.000 0.328 0.000 0.919 219 D CB 1.071 42.027 40.800 0.259 0.000 1.152 219 D HN 0.456 nan 8.370 nan 0.000 0.552 220 T N -0.149 114.555 114.554 0.250 0.000 2.977 220 T HA -0.011 4.339 4.350 -0.000 0.000 0.271 220 T C 1.607 176.442 174.700 0.226 0.000 1.105 220 T CA 0.806 63.039 62.100 0.220 0.000 1.116 220 T CB 0.018 69.024 68.868 0.229 0.000 0.878 220 T HN 0.317 nan 8.240 nan 0.000 0.509 221 G N 0.346 109.273 108.800 0.212 0.000 3.141 221 G HA2 0.311 4.271 3.960 -0.000 0.000 0.218 221 G HA3 0.311 4.271 3.960 -0.000 0.000 0.218 221 G C 0.140 175.146 174.900 0.177 0.000 1.170 221 G CA -0.285 44.927 45.100 0.187 0.000 0.769 221 G HN 0.484 nan 8.290 nan 0.000 0.546 222 T N 0.144 114.815 114.554 0.196 0.000 2.823 222 T HA 0.356 4.706 4.350 -0.000 0.000 0.279 222 T C 1.404 176.220 174.700 0.193 0.000 0.998 222 T CA -0.343 61.873 62.100 0.193 0.000 0.994 222 T CB 1.934 70.929 68.868 0.211 0.000 0.960 222 T HN -0.010 nan 8.240 nan 0.000 0.448 223 T N 3.045 117.695 114.554 0.159 0.000 2.737 223 T HA 0.107 4.457 4.350 -0.000 0.000 0.265 223 T C 0.945 175.656 174.700 0.019 0.000 1.038 223 T CA 0.985 63.147 62.100 0.104 0.000 1.144 223 T CB -0.083 68.795 68.868 0.016 0.000 0.866 223 T HN 0.324 nan 8.240 nan 0.000 0.434 224 L N 0.370 121.551 121.223 -0.070 0.000 2.376 224 L HA 0.593 4.933 4.340 -0.000 0.000 0.267 224 L C -0.581 176.100 176.870 -0.315 0.000 1.035 224 L CA -1.297 53.361 54.840 -0.302 0.000 0.800 224 L CB 0.783 42.482 42.059 -0.600 0.000 1.290 224 L HN 0.091 nan 8.230 nan 0.000 0.462 225 L N 0.890 121.845 121.223 -0.446 0.000 2.262 225 L HA 0.364 4.704 4.340 -0.000 0.000 0.288 225 L C -1.306 175.193 176.870 -0.619 0.000 1.035 225 L CA 0.123 54.697 54.840 -0.444 0.000 0.820 225 L CB 0.150 41.954 42.059 -0.425 0.000 1.204 225 L HN 0.181 nan 8.230 nan 0.000 0.424 226 Y N 5.973 126.089 120.300 -0.306 0.000 2.342 226 Y HA 0.652 5.202 4.550 -0.000 0.000 0.338 226 Y C -0.217 175.467 175.900 -0.360 0.000 0.965 226 Y CA -0.368 57.576 58.100 -0.260 0.000 1.159 226 Y CB 1.291 39.653 38.460 -0.164 0.000 1.157 226 Y HN 0.484 nan 8.280 nan 0.000 0.486 227 L N 4.795 125.889 121.223 -0.216 0.000 2.303 227 L HA 0.626 4.966 4.340 -0.000 0.000 0.256 227 L C -2.552 174.215 176.870 -0.171 0.000 1.034 227 L CA -2.713 51.951 54.840 -0.294 0.000 0.832 227 L CB 2.706 44.499 42.059 -0.442 0.000 1.403 227 L HN 0.324 nan 8.230 nan 0.000 0.419 228 P HA 0.005 nan 4.420 nan 0.000 0.268 228 P C -0.055 177.203 177.300 -0.071 0.000 1.208 228 P CA 0.110 63.152 63.100 -0.096 0.000 0.777 228 P CB 0.718 32.363 31.700 -0.092 0.000 0.875 229 A N 2.436 125.247 122.820 -0.014 0.000 1.917 229 A HA -0.222 4.098 4.320 -0.000 0.000 0.219 229 A C 2.283 179.883 177.584 0.026 0.000 1.182 229 A CA 2.598 54.655 52.037 0.034 0.000 0.633 229 A CB -1.866 17.165 19.000 0.052 0.000 0.819 229 A HN 0.547 nan 8.150 nan 0.000 0.448 230 T N -1.165 113.390 114.554 0.001 0.000 2.821 230 T HA -0.074 4.276 4.350 -0.000 0.000 0.267 230 T C 1.758 176.442 174.700 -0.027 0.000 1.046 230 T CA 1.590 63.697 62.100 0.011 0.000 1.139 230 T CB -0.375 68.505 68.868 0.020 0.000 0.871 230 T HN 0.131 nan 8.240 nan 0.000 0.454 231 V N 1.032 120.863 119.914 -0.137 0.000 2.307 231 V HA -0.095 4.025 4.120 -0.000 0.000 0.245 231 V C 2.704 178.668 176.094 -0.217 0.000 1.045 231 V CA 1.486 63.576 62.300 -0.349 0.000 1.024 231 V CB -0.586 30.896 31.823 -0.568 0.000 0.651 231 V HN 0.353 nan 8.190 nan 0.000 0.449 232 V N -0.302 119.511 119.914 -0.168 0.000 2.343 232 V HA -0.227 3.893 4.120 -0.000 0.000 0.247 232 V C 2.574 178.630 176.094 -0.063 0.000 1.051 232 V CA 2.233 64.446 62.300 -0.145 0.000 1.036 232 V CB -0.668 31.114 31.823 -0.068 0.000 0.654 232 V HN 0.529 nan 8.190 nan 0.000 0.451 233 S N 0.200 115.915 115.700 0.026 0.000 2.368 233 S HA -0.180 4.290 4.470 -0.000 0.000 0.225 233 S C 2.221 176.852 174.600 0.052 0.000 1.030 233 S CA 1.449 59.702 58.200 0.087 0.000 0.999 233 S CB -0.467 62.811 63.200 0.131 0.000 0.844 233 S HN 0.659 nan 8.310 nan 0.000 0.459 234 A N 0.177 123.025 122.820 0.045 0.000 1.933 234 A HA -0.114 4.206 4.320 -0.000 0.000 0.218 234 A C 1.917 179.511 177.584 0.017 0.000 1.175 234 A CA 1.498 53.575 52.037 0.067 0.000 0.628 234 A CB -0.816 18.283 19.000 0.165 0.000 0.814 234 A HN 0.611 nan 8.150 nan 0.000 0.444 235 Y N -1.151 119.063 120.300 -0.144 0.000 2.109 235 Y HA -0.209 4.341 4.550 -0.000 0.000 0.285 235 Y C 2.030 177.683 175.900 -0.411 0.000 1.131 235 Y CA 1.869 59.782 58.100 -0.311 0.000 1.121 235 Y CB -0.539 37.587 38.460 -0.556 0.000 0.987 235 Y HN 0.417 nan 8.280 nan 0.000 0.495 236 W N -0.014 121.142 121.300 -0.240 0.000 2.595 236 W HA 0.030 4.690 4.660 -0.000 0.000 0.257 236 W C 2.445 178.848 176.519 -0.194 0.000 1.267 236 W CA 0.779 57.943 57.345 -0.302 0.000 1.300 236 W CB -0.352 28.852 29.460 -0.425 0.000 1.120 236 W HN 0.174 nan 8.180 nan 0.000 0.618 237 A N -0.159 122.670 122.820 0.015 0.000 2.070 237 A HA -0.194 4.126 4.320 -0.000 0.000 0.220 237 A C 1.827 179.381 177.584 -0.051 0.000 1.159 237 A CA 1.112 53.158 52.037 0.016 0.000 0.656 237 A CB -0.297 18.712 19.000 0.014 0.000 0.800 237 A HN 0.189 nan 8.150 nan 0.000 0.453 238 Q N -0.487 119.207 119.800 -0.176 0.000 2.322 238 Q HA 0.182 4.522 4.340 -0.000 0.000 0.203 238 Q C -0.586 175.304 176.000 -0.183 0.000 0.923 238 Q CA 0.297 55.980 55.803 -0.201 0.000 0.949 238 Q CB 0.249 28.812 28.738 -0.293 0.000 1.039 238 Q HN 0.356 nan 8.270 nan 0.000 0.496 239 V N 1.683 121.542 119.914 -0.092 0.000 2.349 239 V HA 0.098 4.218 4.120 -0.000 0.000 0.284 239 V C 1.187 177.344 176.094 0.106 0.000 1.014 239 V CA -0.108 62.202 62.300 0.016 0.000 0.826 239 V CB 1.529 33.424 31.823 0.119 0.000 1.009 239 V HN 0.210 nan 8.190 nan 0.000 0.431 240 S N 3.102 118.852 115.700 0.083 0.000 2.423 240 S HA -0.069 4.401 4.470 -0.000 0.000 0.231 240 S C 1.737 176.403 174.600 0.111 0.000 1.014 240 S CA 1.149 59.400 58.200 0.084 0.000 0.965 240 S CB -0.077 63.160 63.200 0.060 0.000 0.785 240 S HN 0.894 nan 8.310 nan 0.000 0.495 241 G N 0.645 109.536 108.800 0.152 0.000 3.042 241 G HA2 0.536 4.496 3.960 -0.000 0.000 0.212 241 G HA3 0.536 4.496 3.960 -0.000 0.000 0.212 241 G C 0.328 175.336 174.900 0.180 0.000 1.166 241 G CA 0.098 45.289 45.100 0.152 0.000 0.767 241 G HN 0.766 nan 8.290 nan 0.000 0.546 242 A N 0.814 123.772 122.820 0.229 0.000 2.388 242 A HA 0.660 4.980 4.320 -0.000 0.000 0.257 242 A C 0.261 177.942 177.584 0.162 0.000 1.095 242 A CA -0.269 51.902 52.037 0.224 0.000 0.791 242 A CB 0.353 19.550 19.000 0.328 0.000 1.029 242 A HN 0.485 nan 8.150 nan 0.000 0.489 243 K N 0.694 121.148 120.400 0.089 0.000 2.532 243 K HA 0.608 4.928 4.320 -0.000 0.000 0.265 243 K C -0.663 175.856 176.600 -0.135 0.000 0.948 243 K CA -0.517 55.792 56.287 0.036 0.000 0.842 243 K CB 1.531 34.036 32.500 0.008 0.000 1.392 243 K HN 0.401 nan 8.250 nan 0.000 0.436 244 S N 0.715 116.211 115.700 -0.339 0.000 2.548 244 S HA 0.179 4.649 4.470 -0.000 0.000 0.277 244 S C -0.616 173.821 174.600 -0.271 0.000 1.315 244 S CA -0.420 57.420 58.200 -0.600 0.000 1.050 244 S CB 0.478 63.210 63.200 -0.780 0.000 0.918 244 S HN 0.558 nan 8.310 nan 0.000 0.497 245 S N 3.497 119.074 115.700 -0.205 0.000 2.530 245 S HA 0.369 4.839 4.470 -0.000 0.000 0.322 245 S C 1.018 175.579 174.600 -0.064 0.000 1.085 245 S CA -0.798 57.348 58.200 -0.090 0.000 1.096 245 S CB 0.943 64.126 63.200 -0.029 0.000 0.988 245 S HN 0.753 nan 8.310 nan 0.000 0.466 246 S N 3.676 119.342 115.700 -0.057 0.000 2.368 246 S HA -0.131 4.339 4.470 -0.000 0.000 0.225 246 S C 2.206 176.795 174.600 -0.017 0.000 1.030 246 S CA 1.648 59.825 58.200 -0.038 0.000 0.999 246 S CB -0.461 62.719 63.200 -0.034 0.000 0.844 246 S HN 0.955 nan 8.310 nan 0.000 0.459 247 S N 1.370 117.061 115.700 -0.015 0.000 2.387 247 S HA 0.017 4.487 4.470 -0.000 0.000 0.226 247 S C 1.835 176.432 174.600 -0.004 0.000 1.026 247 S CA 0.844 59.038 58.200 -0.010 0.000 0.972 247 S CB -0.621 62.572 63.200 -0.012 0.000 0.814 247 S HN 0.300 nan 8.310 nan 0.000 0.477 248 V N 1.380 121.302 119.914 0.012 0.000 2.591 248 V HA 0.295 4.415 4.120 -0.000 0.000 0.249 248 V C 1.893 178.018 176.094 0.052 0.000 1.053 248 V CA 0.953 63.268 62.300 0.025 0.000 1.068 248 V CB -1.172 30.700 31.823 0.081 0.000 0.689 248 V HN 0.836 nan 8.190 nan 0.000 0.462 249 G N -0.828 108.029 108.800 0.094 0.000 2.141 249 G HA2 0.234 4.194 3.960 -0.000 0.000 0.195 249 G HA3 0.234 4.194 3.960 -0.000 0.000 0.195 249 G C 0.260 175.321 174.900 0.267 0.000 1.012 249 G CA -0.220 44.955 45.100 0.126 0.000 0.696 249 G HN 1.359 nan 8.290 nan 0.000 0.508 250 G N -1.777 107.146 108.800 0.205 0.000 2.317 250 G HA2 0.526 4.486 3.960 -0.000 0.000 0.293 250 G HA3 0.526 4.486 3.960 -0.000 0.000 0.293 250 G C -0.791 173.958 174.900 -0.251 0.000 1.287 250 G CA -0.542 44.559 45.100 0.001 0.000 0.850 250 G HN 0.705 nan 8.290 nan 0.000 0.515 251 Y N 0.159 120.185 120.300 -0.455 0.000 2.526 251 Y HA 0.397 4.947 4.550 -0.000 0.000 0.330 251 Y C 1.211 176.746 175.900 -0.608 0.000 1.156 251 Y CA 0.495 58.208 58.100 -0.645 0.000 1.419 251 Y CB 1.169 38.867 38.460 -1.269 0.000 1.250 251 Y HN 0.572 nan 8.280 nan 0.000 0.540 252 V N 2.438 122.225 119.914 -0.211 0.000 2.914 252 V HA 0.888 5.008 4.120 -0.000 0.000 0.314 252 V C -0.927 175.169 176.094 0.004 0.000 1.084 252 V CA -1.235 61.017 62.300 -0.081 0.000 0.963 252 V CB 1.948 33.763 31.823 -0.014 0.000 1.025 252 V HN 0.658 nan 8.190 nan 0.000 0.432 253 F N 0.471 120.380 119.950 -0.069 0.000 2.741 253 F HA 0.990 5.517 4.527 -0.000 0.000 0.313 253 F C -3.313 172.525 175.800 0.064 0.000 1.153 253 F CA -2.780 55.226 58.000 0.010 0.000 0.931 253 F CB 0.922 39.965 39.000 0.072 0.000 1.335 253 F HN 0.357 nan 8.300 nan 0.000 0.460 254 P HA 0.209 nan 4.420 nan 0.000 0.276 254 P C 0.228 177.497 177.300 -0.051 0.000 1.235 254 P CA -0.224 62.861 63.100 -0.024 0.000 0.772 254 P CB 0.947 32.712 31.700 0.108 0.000 0.871 255 c N 1.513 120.025 118.600 -0.145 0.000 2.410 255 c HA -0.128 4.442 4.570 -0.000 0.000 0.281 255 c C 2.429 176.600 174.090 0.134 0.000 1.318 255 c CA 1.847 58.150 56.329 -0.044 0.000 1.776 255 c CB -1.745 40.733 42.510 -0.053 0.000 1.942 255 c HN 0.647 nan 8.230 nan 0.000 0.508 256 S N 0.841 116.609 115.700 0.113 0.000 2.607 256 S HA 0.287 4.757 4.470 -0.000 0.000 0.224 256 S C 0.729 175.433 174.600 0.173 0.000 0.969 256 S CA 0.485 58.761 58.200 0.127 0.000 0.927 256 S CB -0.337 62.913 63.200 0.084 0.000 0.772 256 S HN 0.579 nan 8.310 nan 0.000 0.533 257 A N 1.669 124.649 122.820 0.267 0.000 2.462 257 A HA 0.488 4.808 4.320 -0.000 0.000 0.243 257 A C 0.393 178.099 177.584 0.204 0.000 1.076 257 A CA -0.189 51.999 52.037 0.250 0.000 0.773 257 A CB -0.019 19.200 19.000 0.364 0.000 1.010 257 A HN 0.332 nan 8.150 nan 0.000 0.493 258 T N 3.834 118.463 114.554 0.125 0.000 2.727 258 T HA 0.422 4.772 4.350 -0.000 0.000 0.298 258 T C 0.135 174.863 174.700 0.047 0.000 0.942 258 T CA 0.081 62.236 62.100 0.091 0.000 0.997 258 T CB -0.261 68.644 68.868 0.061 0.000 0.917 258 T HN 0.421 nan 8.240 nan 0.000 0.487 259 L N 5.978 127.223 121.223 0.037 0.000 2.418 259 L HA 0.413 4.753 4.340 -0.000 0.000 0.265 259 L C -1.558 175.291 176.870 -0.035 0.000 1.143 259 L CA -2.150 52.666 54.840 -0.040 0.000 0.809 259 L CB 0.476 42.510 42.059 -0.042 0.000 1.124 259 L HN 0.355 nan 8.230 nan 0.000 0.456 260 P HA 0.112 nan 4.420 nan 0.000 0.274 260 P C -0.615 176.733 177.300 0.081 0.000 1.237 260 P CA -0.517 62.550 63.100 -0.056 0.000 0.793 260 P CB 0.970 32.565 31.700 -0.177 0.000 0.977 261 S N 1.062 116.795 115.700 0.053 0.000 2.596 261 S HA 0.378 4.848 4.470 -0.000 0.000 0.260 261 S C -0.488 174.239 174.600 0.213 0.000 1.336 261 S CA -0.330 57.914 58.200 0.074 0.000 0.993 261 S CB 0.054 63.244 63.200 -0.016 0.000 0.923 261 S HN 0.455 nan 8.310 nan 0.000 0.567 262 F N 0.312 120.266 119.950 0.006 0.000 2.536 262 F HA 0.492 5.019 4.527 -0.000 0.000 0.322 262 F C -0.563 175.275 175.800 0.063 0.000 1.144 262 F CA -0.277 57.740 58.000 0.029 0.000 0.924 262 F CB 1.895 40.799 39.000 -0.159 0.000 1.181 262 F HN 0.666 nan 8.300 nan 0.000 0.438 263 T N 7.234 121.563 114.554 -0.374 0.000 2.797 263 T HA 0.536 4.886 4.350 -0.000 0.000 0.279 263 T C -0.958 173.670 174.700 -0.120 0.000 0.991 263 T CA -0.269 61.718 62.100 -0.188 0.000 0.979 263 T CB 0.692 69.482 68.868 -0.129 0.000 0.943 263 T HN 0.416 nan 8.240 nan 0.000 0.444 264 F N 0.045 120.027 119.950 0.052 0.000 2.522 264 F HA 0.870 5.397 4.527 -0.000 0.000 0.324 264 F C 0.301 176.219 175.800 0.196 0.000 1.077 264 F CA -1.461 56.655 58.000 0.194 0.000 0.944 264 F CB 0.924 40.157 39.000 0.389 0.000 1.175 264 F HN 0.612 nan 8.300 nan 0.000 0.468 265 G N 0.996 110.112 108.800 0.528 0.000 2.377 265 G HA2 0.535 4.495 3.960 -0.000 0.000 0.299 265 G HA3 0.535 4.495 3.960 -0.000 0.000 0.299 265 G C -1.594 173.497 174.900 0.318 0.000 1.150 265 G CA -0.811 44.505 45.100 0.360 0.000 0.847 265 G HN 0.703 nan 8.290 nan 0.000 0.501 266 V N 2.934 122.916 119.914 0.113 0.000 2.340 266 V HA 0.628 4.748 4.120 -0.000 0.000 0.277 266 V C 1.085 177.224 176.094 0.075 0.000 1.017 266 V CA 0.404 62.772 62.300 0.114 0.000 0.820 266 V CB 0.076 31.833 31.823 -0.111 0.000 1.028 266 V HN 1.589 nan 8.190 nan 0.000 0.436 267 G N 4.955 113.837 108.800 0.137 0.000 2.611 267 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.301 267 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.301 267 G C 1.101 176.006 174.900 0.008 0.000 1.233 267 G CA 0.605 45.751 45.100 0.076 0.000 0.993 267 G HN 0.709 nan 8.290 nan 0.000 0.553 268 S N 1.263 116.941 115.700 -0.037 0.000 2.527 268 S HA 0.469 4.939 4.470 -0.000 0.000 0.222 268 S C 1.277 175.782 174.600 -0.159 0.000 0.985 268 S CA 1.172 59.309 58.200 -0.105 0.000 0.921 268 S CB -0.187 62.965 63.200 -0.080 0.000 0.772 268 S HN 1.340 nan 8.310 nan 0.000 0.529 269 A N 1.999 124.743 122.820 -0.126 0.000 2.257 269 A HA 0.710 5.030 4.320 -0.000 0.000 0.289 269 A C 0.197 177.658 177.584 -0.204 0.000 1.095 269 A CA -0.480 51.464 52.037 -0.155 0.000 0.836 269 A CB 0.543 19.467 19.000 -0.127 0.000 1.111 269 A HN 0.189 nan 8.150 nan 0.000 0.497 270 R N 0.494 120.854 120.500 -0.232 0.000 2.574 270 R HA 0.457 4.797 4.340 -0.000 0.000 0.288 270 R C -1.534 174.559 176.300 -0.345 0.000 1.004 270 R CA -0.588 55.348 56.100 -0.273 0.000 0.895 270 R CB 1.390 31.542 30.300 -0.247 0.000 1.191 270 R HN 0.567 nan 8.270 nan 0.000 0.444 271 I N 3.258 123.481 120.570 -0.578 0.000 2.354 271 I HA 0.306 4.476 4.170 -0.000 0.000 0.292 271 I C 0.128 175.938 176.117 -0.511 0.000 0.989 271 I CA -0.915 59.985 61.300 -0.666 0.000 1.188 271 I CB 1.834 39.124 38.000 -1.183 0.000 1.342 271 I HN 0.164 nan 8.210 nan 0.000 0.457 272 V N 7.507 127.254 119.914 -0.278 0.000 2.350 272 V HA 0.379 4.499 4.120 -0.000 0.000 0.276 272 V C 0.423 176.433 176.094 -0.141 0.000 1.028 272 V CA -0.553 61.644 62.300 -0.172 0.000 0.860 272 V CB 1.496 33.229 31.823 -0.150 0.000 0.990 272 V HN 0.417 nan 8.190 nan 0.000 0.453 273 I N 7.861 128.408 120.570 -0.039 0.000 2.337 273 I HA 0.275 4.445 4.170 -0.000 0.000 0.291 273 I C -2.173 173.810 176.117 -0.223 0.000 1.046 273 I CA -1.789 59.453 61.300 -0.096 0.000 1.324 273 I CB 1.236 39.311 38.000 0.125 0.000 1.409 273 I HN 0.383 nan 8.210 nan 0.000 0.494 274 P HA 0.005 nan 4.420 nan 0.000 0.267 274 P C 1.068 178.252 177.300 -0.194 0.000 1.200 274 P CA 0.058 62.924 63.100 -0.390 0.000 0.772 274 P CB 0.783 32.111 31.700 -0.620 0.000 0.855 275 G N 2.115 110.875 108.800 -0.066 0.000 2.469 275 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.220 275 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.220 275 G C 0.989 175.938 174.900 0.081 0.000 1.136 275 G CA 0.685 45.798 45.100 0.022 0.000 0.759 275 G HN 0.415 nan 8.290 nan 0.000 0.562 276 D N -0.215 120.240 120.400 0.092 0.000 2.182 276 D HA -0.098 4.542 4.640 -0.000 0.000 0.201 276 D C 1.981 178.472 176.300 0.319 0.000 0.986 276 D CA 0.695 54.826 54.000 0.217 0.000 0.847 276 D CB -0.250 40.682 40.800 0.221 0.000 0.942 276 D HN 0.384 nan 8.370 nan 0.000 0.467 277 Y N 0.395 120.624 120.300 -0.117 0.000 2.421 277 Y HA 0.039 4.588 4.550 -0.000 0.000 0.292 277 Y C 2.235 178.231 175.900 0.160 0.000 1.136 277 Y CA -0.066 58.019 58.100 -0.024 0.000 1.255 277 Y CB -0.523 37.871 38.460 -0.110 0.000 0.991 277 Y HN 0.040 nan 8.280 nan 0.000 0.552 278 I N -0.644 120.078 120.570 0.253 0.000 3.578 278 I HA -0.062 4.108 4.170 -0.000 0.000 0.295 278 I C 0.351 176.664 176.117 0.327 0.000 1.280 278 I CA 0.328 61.719 61.300 0.152 0.000 1.347 278 I CB -0.021 37.905 38.000 -0.123 0.000 1.051 278 I HN -0.084 nan 8.210 nan 0.000 0.460 279 D N 0.873 121.523 120.400 0.416 0.000 2.402 279 D HA -0.063 4.577 4.640 -0.000 0.000 0.235 279 D C 0.767 177.414 176.300 0.578 0.000 1.226 279 D CA -0.079 54.291 54.000 0.616 0.000 0.918 279 D CB 0.402 41.548 40.800 0.577 0.000 1.043 279 D HN 0.099 nan 8.370 nan 0.000 0.506 280 F N 3.454 123.673 119.950 0.447 0.000 2.367 280 F HA 0.239 4.766 4.527 -0.000 0.000 0.298 280 F C 1.131 177.109 175.800 0.296 0.000 1.094 280 F CA 1.345 59.556 58.000 0.351 0.000 1.409 280 F CB 0.098 39.315 39.000 0.362 0.000 1.064 280 F HN 0.509 nan 8.300 nan 0.000 0.528 281 G N -0.308 108.592 108.800 0.166 0.000 2.347 281 G HA2 0.087 4.047 3.960 -0.000 0.000 0.477 281 G HA3 0.087 4.047 3.960 -0.000 0.000 0.477 281 G C -3.127 171.789 174.900 0.026 0.000 1.349 281 G CA -0.876 44.219 45.100 -0.008 0.000 1.000 281 G HN -0.044 nan 8.290 nan 0.000 0.605 282 P HA 0.265 nan 4.420 nan 0.000 0.272 282 P C 1.549 178.843 177.300 -0.010 0.000 1.223 282 P CA -0.179 62.900 63.100 -0.035 0.000 0.784 282 P CB 0.545 32.216 31.700 -0.048 0.000 0.923 283 I N -0.411 120.155 120.570 -0.007 0.000 2.493 283 I HA -0.063 4.107 4.170 -0.000 0.000 0.254 283 I C 0.535 176.634 176.117 -0.029 0.000 1.160 283 I CA 0.772 62.069 61.300 -0.006 0.000 1.445 283 I CB -0.403 37.597 38.000 0.000 0.000 1.086 283 I HN 0.276 nan 8.210 nan 0.000 0.433 284 S N -0.431 115.251 115.700 -0.031 0.000 2.607 284 S HA 0.418 4.888 4.470 -0.000 0.000 0.273 284 S C -0.143 174.436 174.600 -0.036 0.000 1.148 284 S CA -0.745 57.435 58.200 -0.033 0.000 0.833 284 S CB 1.339 64.521 63.200 -0.030 0.000 1.130 284 S HN 0.127 nan 8.310 nan 0.000 0.470 285 T N 1.811 116.343 114.554 -0.036 0.000 2.908 285 T HA 0.451 4.801 4.350 -0.000 0.000 0.301 285 T C 1.535 176.216 174.700 -0.032 0.000 1.019 285 T CA 1.322 63.400 62.100 -0.037 0.000 1.152 285 T CB -0.181 68.666 68.868 -0.036 0.000 0.966 285 T HN 1.907 nan 8.240 nan 0.000 0.540 286 G N 2.828 111.609 108.800 -0.032 0.000 2.179 286 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.260 286 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.260 286 G C 0.483 175.366 174.900 -0.027 0.000 0.977 286 G CA 0.305 45.389 45.100 -0.027 0.000 0.641 286 G HN 0.950 nan 8.290 nan 0.000 0.533 287 S N 0.210 115.891 115.700 -0.032 0.000 2.573 287 S HA 0.466 4.936 4.470 -0.000 0.000 0.277 287 S C 1.934 176.509 174.600 -0.040 0.000 1.346 287 S CA 0.915 59.094 58.200 -0.034 0.000 1.034 287 S CB 0.872 64.049 63.200 -0.039 0.000 0.879 287 S HN 1.438 nan 8.310 nan 0.000 0.528 288 S N 2.467 118.144 115.700 -0.038 0.000 2.489 288 S HA 0.128 4.598 4.470 -0.000 0.000 0.228 288 S C 0.525 175.077 174.600 -0.080 0.000 0.995 288 S CA -0.141 58.034 58.200 -0.042 0.000 0.934 288 S CB -0.069 63.116 63.200 -0.024 0.000 0.771 288 S HN 0.446 nan 8.310 nan 0.000 0.522 289 S N 0.601 116.244 115.700 -0.094 0.000 2.489 289 S HA 0.636 5.106 4.470 -0.000 0.000 0.291 289 S C -0.462 174.019 174.600 -0.198 0.000 1.151 289 S CA -0.671 57.436 58.200 -0.155 0.000 1.082 289 S CB 1.213 64.359 63.200 -0.090 0.000 1.019 289 S HN 0.471 nan 8.310 nan 0.000 0.492 290 c N 2.546 120.894 118.600 -0.418 0.000 2.529 290 c HA 0.616 5.186 4.570 -0.000 0.000 0.329 290 c C -0.257 173.702 174.090 -0.220 0.000 1.194 290 c CA -0.853 55.241 56.329 -0.391 0.000 1.779 290 c CB 0.625 42.724 42.510 -0.686 0.000 2.322 290 c HN 0.873 nan 8.230 nan 0.000 0.500 291 F N 1.718 121.666 119.950 -0.002 0.000 2.394 291 F HA 0.553 5.080 4.527 -0.000 0.000 0.340 291 F C 0.830 176.897 175.800 0.444 0.000 1.105 291 F CA 0.045 58.150 58.000 0.175 0.000 1.124 291 F CB 0.728 39.871 39.000 0.237 0.000 1.145 291 F HN 0.706 nan 8.300 nan 0.000 0.505 292 G N 2.673 111.384 108.800 -0.148 0.000 2.483 292 G HA2 0.371 4.331 3.960 -0.000 0.000 0.248 292 G HA3 0.371 4.331 3.960 -0.000 0.000 0.248 292 G C 0.788 175.747 174.900 0.099 0.000 1.248 292 G CA -0.205 45.009 45.100 0.190 0.000 0.838 292 G HN 1.030 nan 8.290 nan 0.000 0.566 293 G N 0.175 109.139 108.800 0.272 0.000 2.880 293 G HA2 0.199 4.159 3.960 -0.000 0.000 0.209 293 G HA3 0.199 4.159 3.960 -0.000 0.000 0.209 293 G C 0.523 175.313 174.900 -0.183 0.000 1.157 293 G CA -0.094 45.037 45.100 0.052 0.000 0.779 293 G HN 0.515 nan 8.290 nan 0.000 0.539 294 I N 0.961 121.438 120.570 -0.156 0.000 2.362 294 I HA 0.385 4.555 4.170 -0.000 0.000 0.289 294 I C -0.827 175.225 176.117 -0.109 0.000 0.994 294 I CA -0.635 60.450 61.300 -0.359 0.000 1.158 294 I CB 1.883 39.432 38.000 -0.752 0.000 1.315 294 I HN -0.055 nan 8.210 nan 0.000 0.451 295 Q N 3.289 122.932 119.800 -0.263 0.000 2.456 295 Q HA 0.378 4.718 4.340 -0.000 0.000 0.283 295 Q C -0.705 175.315 176.000 0.032 0.000 1.084 295 Q CA -0.752 55.019 55.803 -0.053 0.000 0.801 295 Q CB 2.445 31.113 28.738 -0.116 0.000 1.434 295 Q HN 0.605 nan 8.270 nan 0.000 0.419 296 S N 0.166 115.974 115.700 0.179 0.000 2.562 296 S HA 0.071 4.541 4.470 -0.000 0.000 0.281 296 S C 0.932 175.645 174.600 0.188 0.000 1.333 296 S CA 0.317 58.605 58.200 0.147 0.000 1.052 296 S CB 0.349 63.646 63.200 0.162 0.000 0.884 296 S HN 0.618 nan 8.310 nan 0.000 0.506 297 S N 3.951 119.709 115.700 0.097 0.000 2.593 297 S HA 0.178 4.648 4.470 -0.000 0.000 0.217 297 S C 1.756 176.355 174.600 -0.003 0.000 0.966 297 S CA 0.212 58.438 58.200 0.045 0.000 0.914 297 S CB -0.251 62.942 63.200 -0.012 0.000 0.776 297 S HN 0.850 nan 8.310 nan 0.000 0.523 298 A N 2.129 124.961 122.820 0.019 0.000 1.908 298 A HA 0.129 4.449 4.320 -0.000 0.000 0.218 298 A C 2.287 179.867 177.584 -0.007 0.000 1.181 298 A CA 1.613 53.654 52.037 0.006 0.000 0.627 298 A CB -1.636 17.376 19.000 0.020 0.000 0.818 298 A HN 0.654 nan 8.150 nan 0.000 0.445 299 G N 0.185 108.982 108.800 -0.006 0.000 2.448 299 G HA2 -0.028 3.932 3.960 -0.000 0.000 0.218 299 G HA3 -0.028 3.932 3.960 -0.000 0.000 0.218 299 G C 1.399 176.272 174.900 -0.046 0.000 1.135 299 G CA 1.100 46.189 45.100 -0.018 0.000 0.784 299 G HN 0.839 nan 8.290 nan 0.000 0.543 300 I N -3.479 117.040 120.570 -0.086 0.000 3.783 300 I HA 0.458 4.628 4.170 -0.000 0.000 0.310 300 I C 1.655 177.725 176.117 -0.079 0.000 1.274 300 I CA 0.525 61.757 61.300 -0.113 0.000 1.294 300 I CB 0.294 38.156 38.000 -0.229 0.000 1.051 300 I HN 0.173 nan 8.210 nan 0.000 0.435 301 G N 2.405 111.170 108.800 -0.059 0.000 2.159 301 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.256 301 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.256 301 G C -0.047 174.831 174.900 -0.037 0.000 0.977 301 G CA 0.543 45.622 45.100 -0.034 0.000 0.652 301 G HN 0.572 nan 8.290 nan 0.000 0.531 302 I N -0.284 120.247 120.570 -0.065 0.000 2.752 302 I HA 0.463 4.633 4.170 -0.000 0.000 0.295 302 I C -0.799 175.266 176.117 -0.086 0.000 1.219 302 I CA -1.267 59.992 61.300 -0.067 0.000 1.030 302 I CB 1.501 39.449 38.000 -0.086 0.000 1.259 302 I HN 0.103 nan 8.210 nan 0.000 0.423 303 N N 7.032 125.679 118.700 -0.087 0.000 2.514 303 N HA 0.546 5.286 4.740 -0.000 0.000 0.277 303 N C -1.252 174.189 175.510 -0.116 0.000 1.126 303 N CA -0.165 52.804 53.050 -0.136 0.000 0.978 303 N CB 1.119 39.486 38.487 -0.200 0.000 1.106 303 N HN 0.347 nan 8.380 nan 0.000 0.461 304 I N 2.308 122.798 120.570 -0.132 0.000 2.468 304 I HA 0.224 4.394 4.170 -0.000 0.000 0.285 304 I C -0.950 175.104 176.117 -0.104 0.000 1.039 304 I CA -0.584 60.716 61.300 -0.001 0.000 1.074 304 I CB 1.193 39.250 38.000 0.095 0.000 1.228 304 I HN 0.416 nan 8.210 nan 0.000 0.436 305 F N 5.028 125.034 119.950 0.094 0.000 2.515 305 F HA 0.364 4.891 4.527 -0.000 0.000 0.353 305 F C 1.306 177.194 175.800 0.148 0.000 1.213 305 F CA -0.184 57.864 58.000 0.080 0.000 1.194 305 F CB 0.392 39.494 39.000 0.171 0.000 1.488 305 F HN 0.487 nan 8.300 nan 0.000 0.619 306 G N 1.126 110.038 108.800 0.187 0.000 2.509 306 G HA2 0.032 3.992 3.960 -0.000 0.000 0.269 306 G HA3 0.032 3.992 3.960 -0.000 0.000 0.269 306 G C 0.658 175.672 174.900 0.189 0.000 1.416 306 G CA -0.413 44.804 45.100 0.195 0.000 1.052 306 G HN 0.360 nan 8.290 nan 0.000 0.542 307 D N -0.998 119.515 120.400 0.188 0.000 2.144 307 D HA -0.129 4.511 4.640 -0.000 0.000 0.199 307 D C 2.704 179.127 176.300 0.205 0.000 0.984 307 D CA 0.645 54.767 54.000 0.203 0.000 0.834 307 D CB -0.333 40.656 40.800 0.314 0.000 0.955 307 D HN 0.053 nan 8.370 nan 0.000 0.465 308 V N 1.385 121.400 119.914 0.169 0.000 2.324 308 V HA -0.286 3.834 4.120 -0.000 0.000 0.250 308 V C 2.467 178.705 176.094 0.240 0.000 1.060 308 V CA 2.017 64.429 62.300 0.187 0.000 1.042 308 V CB -0.674 31.196 31.823 0.078 0.000 0.650 308 V HN 0.225 nan 8.190 nan 0.000 0.450 309 A N -0.658 122.289 122.820 0.212 0.000 1.874 309 A HA 0.004 4.324 4.320 -0.000 0.000 0.214 309 A C 2.141 179.967 177.584 0.404 0.000 1.189 309 A CA 1.174 53.413 52.037 0.337 0.000 0.615 309 A CB -0.397 18.778 19.000 0.291 0.000 0.830 309 A HN 0.472 nan 8.150 nan 0.000 0.443 310 L N 0.264 121.678 121.223 0.318 0.000 2.141 310 L HA -0.185 4.155 4.340 -0.000 0.000 0.209 310 L C 2.502 179.486 176.870 0.189 0.000 1.094 310 L CA 1.762 56.764 54.840 0.269 0.000 0.763 310 L CB -0.508 41.663 42.059 0.187 0.000 0.908 310 L HN 0.596 nan 8.230 nan 0.000 0.437 311 K N 0.779 121.289 120.400 0.182 0.000 2.442 311 K HA -0.043 4.277 4.320 -0.000 0.000 0.198 311 K C 1.653 178.444 176.600 0.317 0.000 1.042 311 K CA 1.107 57.487 56.287 0.154 0.000 0.958 311 K CB -0.120 32.446 32.500 0.110 0.000 0.766 311 K HN 0.186 nan 8.250 nan 0.000 0.474 312 A N 0.830 123.876 122.820 0.377 0.000 2.251 312 A HA 0.415 4.735 4.320 -0.000 0.000 0.209 312 A C 0.725 178.419 177.584 0.184 0.000 1.187 312 A CA 0.291 52.503 52.037 0.292 0.000 0.823 312 A CB -0.084 19.015 19.000 0.165 0.000 0.846 312 A HN 0.484 nan 8.150 nan 0.000 0.486 313 A N -1.337 121.603 122.820 0.200 0.000 2.527 313 A HA 0.664 4.984 4.320 -0.000 0.000 0.293 313 A C -1.105 176.553 177.584 0.124 0.000 1.117 313 A CA -0.586 51.553 52.037 0.169 0.000 0.723 313 A CB 0.630 19.802 19.000 0.287 0.000 1.313 313 A HN 0.526 nan 8.150 nan 0.000 0.411 314 F N 1.811 121.717 119.950 -0.073 0.000 2.391 314 F HA 0.581 5.108 4.527 -0.000 0.000 0.359 314 F C -0.635 174.954 175.800 -0.352 0.000 1.122 314 F CA -0.266 57.629 58.000 -0.174 0.000 1.120 314 F CB 1.086 40.010 39.000 -0.126 0.000 1.142 314 F HN 0.280 nan 8.300 nan 0.000 0.483 315 V N 7.072 126.469 119.914 -0.862 0.000 2.448 315 V HA 0.412 4.532 4.120 -0.000 0.000 0.295 315 V C -0.629 174.777 176.094 -1.147 0.000 1.025 315 V CA -0.911 60.765 62.300 -1.039 0.000 0.859 315 V CB 1.454 32.720 31.823 -0.928 0.000 0.988 315 V HN 0.535 nan 8.190 nan 0.000 0.431 316 V N 5.287 124.519 119.914 -1.137 0.000 2.347 316 V HA 0.456 4.576 4.120 -0.000 0.000 0.280 316 V C -0.642 174.832 176.094 -1.033 0.000 1.021 316 V CA -0.346 61.439 62.300 -0.859 0.000 0.847 316 V CB 1.125 32.664 31.823 -0.473 0.000 0.990 316 V HN 0.688 nan 8.190 nan 0.000 0.444 317 F N 3.647 122.920 119.950 -1.129 0.000 2.303 317 F HA 0.377 4.904 4.527 -0.000 0.000 0.368 317 F C 0.628 175.991 175.800 -0.729 0.000 1.105 317 F CA -0.593 56.528 58.000 -1.465 0.000 1.153 317 F CB 0.638 37.963 39.000 -2.792 0.000 1.362 317 F HN 0.490 nan 8.300 nan 0.000 0.511 318 N N 2.125 120.806 118.700 -0.032 0.000 2.415 318 N HA 0.221 4.961 4.740 -0.000 0.000 0.246 318 N C 0.687 176.520 175.510 0.538 0.000 1.078 318 N CA -0.182 53.002 53.050 0.225 0.000 0.942 318 N CB 1.180 39.742 38.487 0.127 0.000 1.140 318 N HN 0.641 nan 8.380 nan 0.000 0.501 319 G N 2.110 111.308 108.800 0.663 0.000 3.518 319 G HA2 0.378 4.338 3.960 -0.000 0.000 0.273 319 G HA3 0.378 4.338 3.960 -0.000 0.000 0.273 319 G C 0.532 175.617 174.900 0.309 0.000 1.199 319 G CA -0.021 45.483 45.100 0.672 0.000 0.899 319 G HN 0.790 nan 8.290 nan 0.000 0.533 320 A N -0.286 122.675 122.820 0.234 0.000 2.455 320 A HA 0.386 4.706 4.320 -0.000 0.000 0.244 320 A C 1.890 179.540 177.584 0.109 0.000 1.099 320 A CA 0.765 52.877 52.037 0.126 0.000 0.786 320 A CB 0.061 19.111 19.000 0.083 0.000 1.051 320 A HN 0.218 nan 8.150 nan 0.000 0.508 321 T N 0.323 114.912 114.554 0.058 0.000 2.759 321 T HA -0.070 4.280 4.350 -0.000 0.000 0.269 321 T C 0.844 175.562 174.700 0.030 0.000 1.042 321 T CA 2.055 64.177 62.100 0.038 0.000 1.140 321 T CB -0.320 68.558 68.868 0.016 0.000 0.864 321 T HN 0.662 nan 8.240 nan 0.000 0.455 322 T N 4.353 118.927 114.554 0.035 0.000 2.832 322 T HA 0.332 4.682 4.350 -0.000 0.000 0.313 322 T C -2.397 172.346 174.700 0.073 0.000 1.035 322 T CA -1.330 60.787 62.100 0.028 0.000 0.950 322 T CB 1.401 70.280 68.868 0.019 0.000 0.984 322 T HN 0.172 nan 8.240 nan 0.000 0.486 323 P HA 0.358 nan 4.420 nan 0.000 0.274 323 P C -0.389 177.048 177.300 0.229 0.000 1.237 323 P CA -0.315 62.925 63.100 0.233 0.000 0.793 323 P CB 0.918 32.773 31.700 0.259 0.000 0.977 324 T N -1.190 113.550 114.554 0.310 0.000 2.841 324 T HA 0.619 4.969 4.350 -0.000 0.000 0.296 324 T C -1.202 173.657 174.700 0.265 0.000 1.166 324 T CA -0.821 61.433 62.100 0.257 0.000 1.007 324 T CB 1.242 70.205 68.868 0.158 0.000 1.253 324 T HN 0.268 nan 8.240 nan 0.000 0.511 325 L N 1.054 122.343 121.223 0.110 0.000 2.381 325 L HA 0.830 5.170 4.340 -0.000 0.000 0.274 325 L C 0.033 176.671 176.870 -0.388 0.000 0.988 325 L CA -0.081 54.584 54.840 -0.293 0.000 0.824 325 L CB 1.500 43.298 42.059 -0.436 0.000 1.263 325 L HN 1.164 nan 8.230 nan 0.000 0.410 326 G N 3.328 111.699 108.800 -0.715 0.000 2.420 326 G HA2 0.653 4.613 3.960 -0.000 0.000 0.331 326 G HA3 0.653 4.613 3.960 -0.000 0.000 0.331 326 G C -1.622 172.667 174.900 -1.019 0.000 1.168 326 G CA -0.299 44.227 45.100 -0.957 0.000 0.936 326 G HN 0.354 nan 8.290 nan 0.000 0.479 327 F N 0.407 119.979 119.950 -0.631 0.000 2.556 327 F HA 0.725 5.252 4.527 -0.000 0.000 0.314 327 F C 0.399 175.966 175.800 -0.388 0.000 1.106 327 F CA -0.642 57.080 58.000 -0.464 0.000 0.911 327 F CB 2.782 41.556 39.000 -0.377 0.000 1.190 327 F HN 0.697 nan 8.300 nan 0.000 0.448 328 A N 1.423 124.177 122.820 -0.111 0.000 2.454 328 A HA 0.774 5.094 4.320 -0.000 0.000 0.302 328 A C -0.641 176.944 177.584 0.001 0.000 1.079 328 A CA -0.720 51.244 52.037 -0.121 0.000 0.731 328 A CB 1.170 19.971 19.000 -0.333 0.000 1.299 328 A HN 0.623 nan 8.150 nan 0.000 0.413 329 S N 0.512 116.205 115.700 -0.011 0.000 2.589 329 S HA 0.454 4.924 4.470 -0.000 0.000 0.265 329 S C 0.248 174.888 174.600 0.066 0.000 1.342 329 S CA 0.053 58.255 58.200 0.003 0.000 1.005 329 S CB 0.390 63.568 63.200 -0.036 0.000 0.909 329 S HN 0.797 nan 8.310 nan 0.000 0.555 330 K N 0.000 120.434 120.400 0.057 0.000 2.780 330 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 330 K CA 0.000 56.330 56.287 0.071 0.000 0.838 330 K CB 0.000 32.575 32.500 0.126 0.000 1.064 330 K HN 0.000 nan 8.250 nan 0.000 0.543