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 1dor_1_B DATA FIRST_RESID 1 DATA SEQUENCE MLNTTFANAK FANPFMNASG VHCMTIEDLE ELKASQAGAY ITKSSTLEKR DATA SEQUENCE EGNPLPRYVD LELGSINSMG LPNLGFDYYL DYVLKNQKEN AQEGPIFFSI DATA SEQUENCE AGMSAAENIA MLKKIQESDF SGITELNLSC PNVPGKPQLA YDFEATEKLL DATA SEQUENCE KEVFTFFTKP LGVKLPPYFD LVHFDIMAEI LNQFPLTYVN SVNSIGNGLF DATA SEQUENCE IDPEAESVVI KPKDGFGGIG GAYIKPTALA NVRAFYTRLK PEIQIIGTGG DATA SEQUENCE IETGQDAFEH LLCGATMLQI GTALHKEGPA IFDRIIKELE EIMNQKGYQS DATA SEQUENCE IADFHGKLKS L 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.368 176.300 0.113 0.000 1.140 1 M CA 0.000 55.362 55.300 0.103 0.000 0.988 1 M CB 0.000 32.672 32.600 0.120 0.000 1.302 2 L N 2.206 123.498 121.223 0.115 0.000 2.700 2 L HA 0.282 4.628 4.340 0.010 0.000 0.234 2 L C 0.198 177.109 176.870 0.069 0.000 1.156 2 L CA -0.297 54.608 54.840 0.108 0.000 0.946 2 L CB -0.635 41.517 42.059 0.155 0.000 1.216 2 L HN 0.500 nan 8.230 nan 0.000 0.493 3 N N -0.030 118.710 118.700 0.066 0.000 2.292 3 N HA 0.017 4.763 4.740 0.010 0.000 0.258 3 N C -0.356 175.179 175.510 0.043 0.000 1.261 3 N CA 0.355 53.440 53.050 0.059 0.000 0.845 3 N CB 0.341 38.855 38.487 0.045 0.000 1.064 3 N HN -0.087 nan 8.380 nan 0.000 0.471 4 T N 1.181 115.785 114.554 0.082 0.000 2.900 4 T HA 0.426 4.782 4.350 0.010 0.000 0.295 4 T C -0.755 174.051 174.700 0.178 0.000 1.044 4 T CA -0.707 61.445 62.100 0.086 0.000 0.995 4 T CB 1.706 70.612 68.868 0.063 0.000 1.072 4 T HN 0.528 nan 8.240 nan 0.000 0.473 5 T N 2.874 117.514 114.554 0.143 0.000 2.786 5 T HA 0.659 5.015 4.350 0.010 0.000 0.283 5 T C -1.391 173.474 174.700 0.275 0.000 0.992 5 T CA -0.454 61.748 62.100 0.169 0.000 0.954 5 T CB 0.239 69.140 68.868 0.055 0.000 0.934 5 T HN 0.477 nan 8.240 nan 0.000 0.440 6 F N 2.396 122.489 119.950 0.239 0.000 2.574 6 F HA 0.542 5.071 4.527 0.003 0.000 0.313 6 F C 0.217 176.164 175.800 0.245 0.000 1.130 6 F CA -0.482 57.640 58.000 0.203 0.000 0.936 6 F CB 1.238 40.323 39.000 0.141 0.000 1.219 6 F HN 0.798 nan 8.300 nan 0.000 0.445 7 A N 4.404 126.940 122.820 -0.473 0.000 2.704 7 A HA -0.285 4.041 4.320 0.010 0.000 0.299 7 A C 0.836 178.382 177.584 -0.063 0.000 1.507 7 A CA 1.227 53.095 52.037 -0.282 0.000 0.776 7 A CB -2.307 16.562 19.000 -0.218 0.000 1.027 7 A HN 1.333 nan 8.150 nan 0.000 0.475 8 N N -3.821 114.850 118.700 -0.048 0.000 2.741 8 N HA -0.222 4.524 4.740 0.010 0.000 0.251 8 N C 0.127 175.607 175.510 -0.049 0.000 1.112 8 N CA 1.859 54.885 53.050 -0.040 0.000 0.750 8 N CB -1.625 36.828 38.487 -0.056 0.000 1.119 8 N HN 2.073 nan 8.380 nan 0.000 0.561 9 A N -0.018 122.788 122.820 -0.023 0.000 2.384 9 A HA 0.706 5.032 4.320 0.010 0.000 0.312 9 A C -0.091 177.336 177.584 -0.262 0.000 1.113 9 A CA -0.628 51.289 52.037 -0.200 0.000 0.779 9 A CB 1.700 20.507 19.000 -0.322 0.000 1.307 9 A HN 0.097 nan 8.150 nan 0.000 0.436 10 K N 0.476 120.629 120.400 -0.412 0.000 2.182 10 K HA 0.619 4.945 4.320 0.010 0.000 0.262 10 K C -1.768 174.517 176.600 -0.525 0.000 0.957 10 K CA 0.026 56.147 56.287 -0.277 0.000 0.842 10 K CB 1.392 33.806 32.500 -0.144 0.000 1.099 10 K HN 0.524 nan 8.250 nan 0.000 0.438 11 F N -0.012 119.958 119.950 0.033 0.000 2.546 11 F HA 0.313 4.857 4.527 0.028 0.000 0.320 11 F C 1.079 176.889 175.800 0.017 0.000 1.076 11 F CA -0.836 57.180 58.000 0.026 0.000 0.928 11 F CB 1.731 40.742 39.000 0.017 0.000 1.189 11 F HN 0.620 nan 8.300 nan 0.000 0.465 12 A N 2.120 125.054 122.820 0.189 0.000 1.972 12 A HA -0.040 4.286 4.320 0.010 0.000 0.219 12 A C 0.313 177.977 177.584 0.134 0.000 1.169 12 A CA 1.952 54.065 52.037 0.127 0.000 0.635 12 A CB -0.934 18.131 19.000 0.108 0.000 0.810 12 A HN 0.882 nan 8.150 nan 0.000 0.446 13 N N -3.816 114.973 118.700 0.149 0.000 2.823 13 N HA 0.360 5.106 4.740 0.010 0.000 0.251 13 N C -2.932 172.569 175.510 -0.016 0.000 1.392 13 N CA -1.175 51.939 53.050 0.108 0.000 0.864 13 N CB 0.917 39.542 38.487 0.230 0.000 1.481 13 N HN -0.182 nan 8.380 nan 0.000 0.508 14 P HA 0.177 nan 4.420 nan 0.000 0.249 14 P C -0.788 176.205 177.300 -0.513 0.000 1.229 14 P CA 0.233 63.074 63.100 -0.431 0.000 0.788 14 P CB -0.100 31.304 31.700 -0.492 0.000 1.072 15 F N 1.141 121.040 119.950 -0.085 0.000 2.412 15 F HA 0.387 4.914 4.527 0.001 0.000 0.348 15 F C 1.230 176.947 175.800 -0.139 0.000 1.102 15 F CA 0.069 58.055 58.000 -0.024 0.000 1.196 15 F CB 0.414 39.535 39.000 0.202 0.000 1.144 15 F HN -0.231 nan 8.300 nan 0.000 0.541 16 M N 2.536 122.205 119.600 0.114 0.000 2.664 16 M HA 0.330 4.816 4.480 0.010 0.000 0.279 16 M C -0.791 175.643 176.300 0.223 0.000 1.275 16 M CA -1.190 54.086 55.300 -0.040 0.000 0.829 16 M CB 2.191 34.611 32.600 -0.301 0.000 1.727 16 M HN 0.550 nan 8.290 nan 0.000 0.459 17 N N 0.917 119.738 118.700 0.202 0.000 2.483 17 N HA 0.576 5.322 4.740 0.010 0.000 0.269 17 N C -1.082 174.481 175.510 0.088 0.000 1.209 17 N CA -0.466 52.738 53.050 0.256 0.000 0.969 17 N CB 1.006 39.638 38.487 0.241 0.000 1.173 17 N HN 0.710 nan 8.380 nan 0.000 0.475 18 A N 0.367 123.232 122.820 0.075 0.000 2.316 18 A HA 0.318 4.644 4.320 0.010 0.000 0.284 18 A C 0.419 178.028 177.584 0.040 0.000 1.115 18 A CA -0.659 51.397 52.037 0.032 0.000 0.812 18 A CB 0.242 19.267 19.000 0.040 0.000 1.064 18 A HN 0.744 nan 8.150 nan 0.000 0.489 19 S N 0.471 116.184 115.700 0.022 0.000 2.552 19 S HA 0.413 4.890 4.470 0.010 0.000 0.289 19 S C 1.420 176.030 174.600 0.016 0.000 1.304 19 S CA 1.238 59.445 58.200 0.012 0.000 1.063 19 S CB -0.053 63.148 63.200 0.001 0.000 0.848 19 S HN 2.408 nan 8.310 nan 0.000 0.499 20 G N 2.750 111.552 108.800 0.002 0.000 2.232 20 G HA2 -0.201 3.765 3.960 0.010 0.000 0.226 20 G HA3 -0.201 3.765 3.960 0.010 0.000 0.226 20 G C -0.104 174.819 174.900 0.038 0.000 0.996 20 G CA 0.001 45.107 45.100 0.011 0.000 0.626 20 G HN 1.091 nan 8.290 nan 0.000 0.509 21 V N 0.331 120.284 119.914 0.065 0.000 2.384 21 V HA 0.642 4.768 4.120 0.010 0.000 0.287 21 V C 0.752 176.922 176.094 0.127 0.000 1.020 21 V CA 0.325 62.681 62.300 0.093 0.000 0.850 21 V CB 1.121 33.018 31.823 0.123 0.000 0.987 21 V HN 0.662 nan 8.190 nan 0.000 0.436 22 H N 2.924 121.960 119.070 -0.056 0.000 2.770 22 H HA -0.216 4.346 4.556 0.010 0.000 0.309 22 H C 0.622 175.938 175.328 -0.021 0.000 1.206 22 H CA 0.992 57.005 56.048 -0.058 0.000 1.147 22 H CB -0.717 29.022 29.762 -0.039 0.000 1.422 22 H HN 1.007 nan 8.280 nan 0.000 0.420 23 C N -2.162 117.148 119.300 0.016 0.000 3.607 23 C HA 0.384 4.850 4.460 0.010 0.000 0.304 23 C C 1.681 176.689 174.990 0.030 0.000 2.634 23 C CA -0.166 58.876 59.018 0.039 0.000 1.594 23 C CB -1.158 26.625 27.740 0.072 0.000 3.304 23 C HN 0.563 nan 8.230 nan 0.000 0.392 24 M N 3.407 123.010 119.600 0.004 0.000 2.160 24 M HA 0.171 4.657 4.480 0.010 0.000 0.264 24 M C 1.138 177.533 176.300 0.158 0.000 1.073 24 M CA 2.503 57.842 55.300 0.065 0.000 1.142 24 M CB -0.107 32.480 32.600 -0.021 0.000 1.358 24 M HN 0.624 nan 8.290 nan 0.000 0.422 25 T N -2.432 112.153 114.554 0.051 0.000 2.949 25 T HA 0.430 4.786 4.350 0.010 0.000 0.287 25 T C 1.174 175.879 174.700 0.007 0.000 1.034 25 T CA -0.733 61.410 62.100 0.071 0.000 1.018 25 T CB 0.695 69.554 68.868 -0.015 0.000 1.135 25 T HN 0.272 nan 8.240 nan 0.000 0.532 26 I N 0.362 120.909 120.570 -0.039 0.000 2.264 26 I HA -0.131 4.045 4.170 0.010 0.000 0.248 26 I C 2.824 178.822 176.117 -0.198 0.000 1.111 26 I CA 1.632 62.724 61.300 -0.347 0.000 1.382 26 I CB -0.315 37.489 38.000 -0.325 0.000 1.060 26 I HN 0.896 nan 8.210 nan 0.000 0.418 27 E N 1.099 121.245 120.200 -0.091 0.000 2.058 27 E HA -0.272 4.084 4.350 0.010 0.000 0.194 27 E C 1.658 178.215 176.600 -0.070 0.000 0.997 27 E CA 1.698 58.060 56.400 -0.064 0.000 0.801 27 E CB 0.080 29.750 29.700 -0.050 0.000 0.746 27 E HN 0.410 nan 8.360 nan 0.000 0.450 28 D N 0.559 120.898 120.400 -0.101 0.000 2.084 28 D HA -0.169 4.477 4.640 0.010 0.000 0.194 28 D C 2.194 178.485 176.300 -0.015 0.000 0.990 28 D CA 0.983 54.918 54.000 -0.109 0.000 0.826 28 D CB -0.332 40.357 40.800 -0.185 0.000 0.971 28 D HN 0.266 nan 8.370 nan 0.000 0.453 29 L N 1.032 122.201 121.223 -0.090 0.000 2.079 29 L HA -0.166 4.180 4.340 0.010 0.000 0.210 29 L C 2.400 179.134 176.870 -0.226 0.000 1.081 29 L CA 1.039 55.785 54.840 -0.157 0.000 0.752 29 L CB -0.329 41.633 42.059 -0.161 0.000 0.896 29 L HN -0.045 nan 8.230 nan 0.000 0.433 30 E N 0.187 120.322 120.200 -0.109 0.000 2.150 30 E HA -0.197 4.159 4.350 0.010 0.000 0.193 30 E C 2.054 178.612 176.600 -0.070 0.000 0.985 30 E CA 0.985 57.356 56.400 -0.049 0.000 0.814 30 E CB -0.068 29.636 29.700 0.007 0.000 0.752 30 E HN 0.582 nan 8.360 nan 0.000 0.466 31 E N 0.479 120.658 120.200 -0.034 0.000 2.106 31 E HA -0.095 4.261 4.350 0.010 0.000 0.192 31 E C 2.297 178.857 176.600 -0.067 0.000 0.984 31 E CA 0.487 56.889 56.400 0.003 0.000 0.806 31 E CB -0.037 29.745 29.700 0.137 0.000 0.750 31 E HN 0.213 nan 8.360 nan 0.000 0.458 32 L N 0.892 122.031 121.223 -0.139 0.000 2.056 32 L HA -0.160 4.186 4.340 0.010 0.000 0.207 32 L C 2.626 179.299 176.870 -0.328 0.000 1.078 32 L CA 1.062 55.757 54.840 -0.242 0.000 0.749 32 L CB -0.317 41.566 42.059 -0.293 0.000 0.901 32 L HN 0.041 nan 8.230 nan 0.000 0.433 33 K N 0.590 120.722 120.400 -0.447 0.000 2.103 33 K HA -0.173 4.153 4.320 0.010 0.000 0.207 33 K C 1.940 178.503 176.600 -0.062 0.000 1.048 33 K CA 1.392 57.547 56.287 -0.221 0.000 0.930 33 K CB -0.038 32.390 32.500 -0.120 0.000 0.716 33 K HN 0.279 nan 8.250 nan 0.000 0.444 34 A N 0.679 123.460 122.820 -0.065 0.000 2.169 34 A HA 0.022 4.348 4.320 0.010 0.000 0.212 34 A C 1.107 178.677 177.584 -0.023 0.000 1.153 34 A CA 0.621 52.644 52.037 -0.023 0.000 0.756 34 A CB -0.294 18.699 19.000 -0.012 0.000 0.813 34 A HN 0.481 nan 8.150 nan 0.000 0.471 35 S N -1.101 114.568 115.700 -0.051 0.000 2.652 35 S HA 0.220 4.696 4.470 0.010 0.000 0.267 35 S C 0.520 175.090 174.600 -0.049 0.000 1.201 35 S CA -0.328 57.854 58.200 -0.031 0.000 0.996 35 S CB 0.371 63.560 63.200 -0.018 0.000 1.054 35 S HN 0.381 nan 8.310 nan 0.000 0.561 36 Q N 0.130 119.919 119.800 -0.018 0.000 2.322 36 Q HA 0.261 4.607 4.340 0.010 0.000 0.203 36 Q C 0.439 176.367 176.000 -0.119 0.000 0.923 36 Q CA -0.102 55.693 55.803 -0.012 0.000 0.949 36 Q CB 0.003 28.776 28.738 0.058 0.000 1.039 36 Q HN 0.771 nan 8.270 nan 0.000 0.496 37 A N -0.026 122.517 122.820 -0.462 0.000 2.511 37 A HA 0.258 4.584 4.320 0.010 0.000 0.242 37 A C 1.345 178.810 177.584 -0.198 0.000 1.069 37 A CA 0.483 52.080 52.037 -0.735 0.000 0.763 37 A CB 0.412 18.665 19.000 -1.244 0.000 1.001 37 A HN 0.425 nan 8.150 nan 0.000 0.498 38 G N 1.028 109.788 108.800 -0.066 0.000 2.471 38 G HA2 0.387 4.353 3.960 0.010 0.000 0.219 38 G HA3 0.387 4.353 3.960 0.010 0.000 0.219 38 G C 0.570 175.544 174.900 0.123 0.000 1.125 38 G CA 1.381 46.522 45.100 0.068 0.000 0.775 38 G HN 1.759 nan 8.290 nan 0.000 0.548 39 A N -1.538 121.273 122.820 -0.016 0.000 2.586 39 A HA 0.716 5.042 4.320 0.010 0.000 0.290 39 A C -1.496 176.083 177.584 -0.009 0.000 1.086 39 A CA -0.748 51.302 52.037 0.021 0.000 0.665 39 A CB 0.724 19.644 19.000 -0.135 0.000 1.279 39 A HN 0.837 nan 8.150 nan 0.000 0.423 40 Y N -1.584 118.716 120.300 0.001 0.000 2.597 40 Y HA 0.857 5.401 4.550 -0.009 0.000 0.340 40 Y C -1.033 174.915 175.900 0.081 0.000 1.097 40 Y CA -1.328 56.762 58.100 -0.017 0.000 1.037 40 Y CB 1.286 39.759 38.460 0.022 0.000 1.305 40 Y HN 0.846 nan 8.280 nan 0.000 0.463 41 I N 2.287 122.959 120.570 0.170 0.000 2.689 41 I HA 0.554 4.730 4.170 0.010 0.000 0.299 41 I C -0.232 175.973 176.117 0.146 0.000 1.059 41 I CA -0.729 60.662 61.300 0.151 0.000 1.055 41 I CB 2.395 40.419 38.000 0.040 0.000 1.243 41 I HN 1.023 nan 8.210 nan 0.000 0.425 42 T N 2.403 116.986 114.554 0.049 0.000 2.828 42 T HA 0.289 4.645 4.350 0.010 0.000 0.290 42 T C -0.053 174.486 174.700 -0.268 0.000 1.019 42 T CA -0.643 61.371 62.100 -0.144 0.000 1.031 42 T CB 0.979 69.583 68.868 -0.440 0.000 1.001 42 T HN 0.561 nan 8.240 nan 0.000 0.531 43 K N 1.355 121.522 120.400 -0.388 0.000 2.401 43 K HA 0.197 4.523 4.320 0.010 0.000 0.278 43 K C 0.003 176.343 176.600 -0.433 0.000 1.018 43 K CA 0.092 56.186 56.287 -0.322 0.000 0.981 43 K CB -0.102 32.247 32.500 -0.252 0.000 0.933 43 K HN 0.614 nan 8.250 nan 0.000 0.477 44 S N 2.731 118.296 115.700 -0.224 0.000 2.563 44 S HA 0.036 4.512 4.470 0.010 0.000 0.294 44 S C -0.283 174.216 174.600 -0.168 0.000 1.279 44 S CA 0.049 58.150 58.200 -0.166 0.000 1.069 44 S CB -0.190 62.971 63.200 -0.065 0.000 0.828 44 S HN 0.731 nan 8.310 nan 0.000 0.497 45 S N 2.294 117.922 115.700 -0.121 0.000 2.664 45 S HA 0.853 5.329 4.470 0.010 0.000 0.304 45 S C -0.191 174.497 174.600 0.145 0.000 1.099 45 S CA -0.872 57.352 58.200 0.040 0.000 1.003 45 S CB 1.697 64.981 63.200 0.140 0.000 1.092 45 S HN 0.715 nan 8.310 nan 0.000 0.525 46 T N -1.016 113.645 114.554 0.179 0.000 2.907 46 T HA 0.533 4.889 4.350 0.010 0.000 0.290 46 T C 1.110 175.922 174.700 0.186 0.000 1.066 46 T CA -1.075 61.107 62.100 0.136 0.000 1.012 46 T CB 0.704 69.620 68.868 0.080 0.000 1.184 46 T HN 0.459 nan 8.240 nan 0.000 0.522 47 L N -0.170 121.115 121.223 0.103 0.000 2.042 47 L HA 0.001 4.347 4.340 0.010 0.000 0.210 47 L C 1.160 178.107 176.870 0.128 0.000 1.076 47 L CA 1.516 56.415 54.840 0.098 0.000 0.749 47 L CB -0.269 41.793 42.059 0.005 0.000 0.893 47 L HN 0.725 nan 8.230 nan 0.000 0.432 48 E N 0.055 120.308 120.200 0.089 0.000 2.214 48 E HA 0.191 4.547 4.350 0.010 0.000 0.274 48 E C -0.418 176.226 176.600 0.073 0.000 0.977 48 E CA -0.666 55.777 56.400 0.072 0.000 0.827 48 E CB 1.653 31.378 29.700 0.042 0.000 1.130 48 E HN -0.011 nan 8.360 nan 0.000 0.394 49 K N 2.384 122.815 120.400 0.051 0.000 2.436 49 K HA 0.060 4.386 4.320 0.010 0.000 0.275 49 K C -0.499 176.113 176.600 0.019 0.000 0.999 49 K CA 0.442 56.743 56.287 0.024 0.000 0.980 49 K CB 0.534 33.025 32.500 -0.015 0.000 0.919 49 K HN 0.422 nan 8.250 nan 0.000 0.484 50 R N 2.848 123.357 120.500 0.015 0.000 2.673 50 R HA 0.115 4.461 4.340 0.010 0.000 0.281 50 R C 0.093 176.393 176.300 0.001 0.000 0.991 50 R CA -0.679 55.428 56.100 0.012 0.000 0.896 50 R CB 1.622 31.935 30.300 0.023 0.000 1.201 50 R HN 0.716 nan 8.270 nan 0.000 0.457 51 E N 1.005 121.205 120.200 -0.001 0.000 2.230 51 E HA 0.090 4.446 4.350 0.010 0.000 0.192 51 E C 0.705 177.307 176.600 0.004 0.000 0.987 51 E CA 0.584 56.981 56.400 -0.004 0.000 0.841 51 E CB 0.333 30.031 29.700 -0.004 0.000 0.783 51 E HN 0.866 nan 8.360 nan 0.000 0.481 52 G N 1.301 110.107 108.800 0.009 0.000 2.698 52 G HA2 -0.205 3.761 3.960 0.010 0.000 0.225 52 G HA3 -0.205 3.761 3.960 0.010 0.000 0.225 52 G C -0.524 174.386 174.900 0.017 0.000 1.345 52 G CA -0.534 44.575 45.100 0.015 0.000 0.871 52 G HN 0.096 nan 8.290 nan 0.000 0.540 53 N N 1.202 119.917 118.700 0.024 0.000 2.381 53 N HA 0.552 5.298 4.740 0.010 0.000 0.254 53 N C -2.178 173.347 175.510 0.026 0.000 1.264 53 N CA -0.765 52.301 53.050 0.026 0.000 0.942 53 N CB 0.090 38.596 38.487 0.033 0.000 1.190 53 N HN 0.380 nan 8.380 nan 0.000 0.495 54 P HA 0.190 nan 4.420 nan 0.000 0.272 54 P C -0.273 177.045 177.300 0.031 0.000 1.230 54 P CA -0.088 63.026 63.100 0.024 0.000 0.788 54 P CB 0.670 32.383 31.700 0.022 0.000 0.949 55 L N 2.908 124.149 121.223 0.029 0.000 2.379 55 L HA 0.458 4.805 4.340 0.010 0.000 0.269 55 L C -1.790 175.099 176.870 0.031 0.000 1.084 55 L CA -2.026 52.835 54.840 0.035 0.000 0.802 55 L CB 0.483 42.562 42.059 0.034 0.000 1.175 55 L HN 0.270 nan 8.230 nan 0.000 0.448 56 P HA 0.208 nan 4.420 nan 0.000 0.279 56 P C -0.724 176.603 177.300 0.046 0.000 1.239 56 P CA -0.489 62.636 63.100 0.043 0.000 0.789 56 P CB 0.957 32.678 31.700 0.035 0.000 0.933 57 R N 1.106 121.647 120.500 0.069 0.000 2.531 57 R HA 0.261 4.607 4.340 0.010 0.000 0.316 57 R C -0.696 175.668 176.300 0.107 0.000 0.955 57 R CA -0.413 55.731 56.100 0.073 0.000 1.120 57 R CB 0.263 30.608 30.300 0.075 0.000 1.361 57 R HN 0.408 nan 8.270 nan 0.000 0.534 58 Y N 0.576 120.863 120.300 -0.022 0.000 2.441 58 Y HA 0.526 5.083 4.550 0.011 0.000 0.334 58 Y C -1.758 174.097 175.900 -0.075 0.000 1.061 58 Y CA -0.980 57.083 58.100 -0.063 0.000 1.032 58 Y CB 2.214 40.626 38.460 -0.081 0.000 1.266 58 Y HN -0.156 nan 8.280 nan 0.000 0.441 59 V N 5.487 124.910 119.914 -0.818 0.000 2.686 59 V HA 0.289 4.415 4.120 0.010 0.000 0.306 59 V C -1.052 174.612 176.094 -0.717 0.000 1.065 59 V CA -1.051 60.927 62.300 -0.538 0.000 0.894 59 V CB 1.953 33.588 31.823 -0.315 0.000 1.004 59 V HN 0.722 nan 8.190 nan 0.000 0.424 60 D N 4.470 124.641 120.400 -0.381 0.000 2.348 60 D HA 0.481 5.127 4.640 0.010 0.000 0.253 60 D C -0.341 175.797 176.300 -0.270 0.000 1.161 60 D CA 0.273 54.129 54.000 -0.240 0.000 0.876 60 D CB 1.633 42.420 40.800 -0.023 0.000 1.160 60 D HN 0.300 nan 8.370 nan 0.000 0.459 61 L N 1.320 122.381 121.223 -0.271 0.000 2.322 61 L HA 0.265 4.611 4.340 0.010 0.000 0.269 61 L C 1.848 178.616 176.870 -0.170 0.000 1.012 61 L CA -0.779 53.871 54.840 -0.315 0.000 0.815 61 L CB 1.672 43.523 42.059 -0.347 0.000 1.295 61 L HN 0.367 nan 8.230 nan 0.000 0.438 62 E N 0.940 121.055 120.200 -0.141 0.000 2.118 62 E HA -0.153 4.203 4.350 0.010 0.000 0.195 62 E C 1.266 177.777 176.600 -0.149 0.000 0.992 62 E CA 1.381 57.723 56.400 -0.098 0.000 0.804 62 E CB 0.150 29.821 29.700 -0.049 0.000 0.741 62 E HN 0.534 nan 8.360 nan 0.000 0.458 63 L N -0.711 120.359 121.223 -0.255 0.000 2.700 63 L HA 0.328 4.674 4.340 0.010 0.000 0.234 63 L C 0.901 177.517 176.870 -0.423 0.000 1.156 63 L CA 0.102 54.645 54.840 -0.495 0.000 0.946 63 L CB 0.856 42.306 42.059 -1.015 0.000 1.216 63 L HN 0.237 nan 8.230 nan 0.000 0.493 64 G N -0.259 108.467 108.800 -0.124 0.000 2.530 64 G HA2 0.134 4.100 3.960 0.010 0.000 0.081 64 G HA3 0.134 4.100 3.960 0.010 0.000 0.081 64 G C -1.070 173.835 174.900 0.008 0.000 1.062 64 G CA 0.265 45.386 45.100 0.036 0.000 1.108 64 G HN 0.173 nan 8.290 nan 0.000 0.466 65 S N -1.170 114.544 115.700 0.022 0.000 2.587 65 S HA 0.760 5.236 4.470 0.010 0.000 0.269 65 S C -1.374 173.109 174.600 -0.195 0.000 1.154 65 S CA -0.204 57.881 58.200 -0.192 0.000 0.824 65 S CB 1.945 65.027 63.200 -0.196 0.000 1.118 65 S HN 1.738 nan 8.310 nan 0.000 0.462 66 I N 1.826 122.184 120.570 -0.354 0.000 2.582 66 I HA 0.739 4.915 4.170 0.010 0.000 0.292 66 I C -1.827 174.125 176.117 -0.275 0.000 1.066 66 I CA -0.566 60.593 61.300 -0.234 0.000 1.053 66 I CB 1.886 39.773 38.000 -0.189 0.000 1.241 66 I HN 1.127 nan 8.210 nan 0.000 0.421 67 N N 3.145 121.782 118.700 -0.104 0.000 2.710 67 N HA 0.438 5.184 4.740 0.010 0.000 0.257 67 N C -1.727 173.804 175.510 0.035 0.000 1.327 67 N CA -0.699 52.343 53.050 -0.013 0.000 0.861 67 N CB 2.145 40.721 38.487 0.147 0.000 1.532 67 N HN 0.253 nan 8.380 nan 0.000 0.499 68 S N 1.136 116.871 115.700 0.057 0.000 2.486 68 S HA 0.220 4.696 4.470 0.010 0.000 0.144 68 S C 0.433 175.069 174.600 0.061 0.000 1.542 68 S CA -0.612 57.623 58.200 0.057 0.000 1.262 68 S CB -0.256 62.978 63.200 0.057 0.000 1.462 68 S HN 0.586 nan 8.310 nan 0.000 0.381 69 M N 1.336 120.977 119.600 0.069 0.000 2.108 69 M HA 0.097 4.583 4.480 0.010 0.000 0.261 69 M C 1.905 178.230 176.300 0.042 0.000 1.066 69 M CA 1.914 57.251 55.300 0.061 0.000 1.107 69 M CB -1.724 30.912 32.600 0.060 0.000 1.356 69 M HN 0.963 nan 8.290 nan 0.000 0.406 70 G N 0.437 109.258 108.800 0.035 0.000 2.149 70 G HA2 -0.232 3.734 3.960 0.010 0.000 0.235 70 G HA3 -0.232 3.734 3.960 0.010 0.000 0.235 70 G C 0.339 175.251 174.900 0.020 0.000 1.018 70 G CA 0.139 45.254 45.100 0.026 0.000 0.728 70 G HN 0.516 nan 8.290 nan 0.000 0.508 71 L N -1.788 119.446 121.223 0.019 0.000 3.597 71 L HA -0.120 4.226 4.340 0.010 0.000 0.440 71 L C -1.439 175.442 176.870 0.017 0.000 1.277 71 L CA 0.502 55.350 54.840 0.014 0.000 0.852 71 L CB -1.190 40.877 42.059 0.013 0.000 1.708 71 L HN 0.415 nan 8.230 nan 0.000 0.885 72 P HA 0.196 nan 4.420 nan 0.000 0.276 72 P C -0.696 176.618 177.300 0.022 0.000 1.235 72 P CA 0.249 63.357 63.100 0.014 0.000 0.772 72 P CB 1.114 32.819 31.700 0.007 0.000 0.871 73 N N 1.262 119.985 118.700 0.039 0.000 2.859 73 N HA 0.199 4.945 4.740 0.010 0.000 0.250 73 N C -0.121 175.434 175.510 0.075 0.000 1.341 73 N CA -0.949 52.167 53.050 0.110 0.000 0.881 73 N CB 0.407 38.978 38.487 0.139 0.000 1.516 73 N HN 0.035 nan 8.380 nan 0.000 0.503 74 L N 0.525 121.770 121.223 0.038 0.000 2.645 74 L HA 0.395 4.741 4.340 0.010 0.000 0.235 74 L C 0.807 177.582 176.870 -0.159 0.000 1.150 74 L CA 0.434 55.087 54.840 -0.313 0.000 0.911 74 L CB -1.345 40.083 42.059 -1.050 0.000 1.077 74 L HN 0.990 nan 8.230 nan 0.000 0.438 75 G N -0.583 108.297 108.800 0.133 0.000 2.719 75 G HA2 -0.290 3.676 3.960 0.010 0.000 0.686 75 G HA3 -0.290 3.676 3.960 0.010 0.000 0.686 75 G C -0.066 175.057 174.900 0.372 0.000 1.201 75 G CA -0.232 44.997 45.100 0.215 0.000 0.768 75 G HN 0.053 nan 8.290 nan 0.000 0.629 76 F N 1.055 121.173 119.950 0.279 0.000 2.091 76 F HA -0.148 4.387 4.527 0.012 0.000 0.299 76 F C 2.288 178.298 175.800 0.350 0.000 1.103 76 F CA 2.758 60.977 58.000 0.366 0.000 1.228 76 F CB 0.016 39.168 39.000 0.254 0.000 0.984 76 F HN 0.542 nan 8.300 nan 0.000 0.477 77 D N -0.802 119.751 120.400 0.255 0.000 2.123 77 D HA -0.272 4.375 4.640 0.010 0.000 0.196 77 D C 2.027 178.342 176.300 0.024 0.000 0.992 77 D CA 1.812 55.866 54.000 0.090 0.000 0.833 77 D CB -0.880 40.018 40.800 0.164 0.000 0.954 77 D HN 0.493 nan 8.370 nan 0.000 0.455 78 Y N 0.652 120.880 120.300 -0.119 0.000 2.128 78 Y HA -0.340 4.217 4.550 0.012 0.000 0.284 78 Y C 2.146 177.891 175.900 -0.258 0.000 1.154 78 Y CA 1.700 59.652 58.100 -0.247 0.000 1.149 78 Y CB -0.517 37.682 38.460 -0.435 0.000 0.976 78 Y HN -0.048 nan 8.280 nan 0.000 0.505 79 Y N -0.857 119.536 120.300 0.154 0.000 2.200 79 Y HA -0.191 4.364 4.550 0.008 0.000 0.290 79 Y C 2.295 178.312 175.900 0.196 0.000 1.137 79 Y CA 1.268 59.427 58.100 0.099 0.000 1.163 79 Y CB -1.011 37.388 38.460 -0.102 0.000 0.988 79 Y HN 0.241 nan 8.280 nan 0.000 0.518 80 L N 0.361 121.672 121.223 0.148 0.000 2.046 80 L HA -0.208 4.138 4.340 0.010 0.000 0.208 80 L C 1.693 178.516 176.870 -0.078 0.000 1.077 80 L CA 1.936 56.688 54.840 -0.147 0.000 0.747 80 L CB -0.783 40.930 42.059 -0.577 0.000 0.896 80 L HN 0.103 nan 8.230 nan 0.000 0.432 81 D N -1.744 118.616 120.400 -0.067 0.000 2.144 81 D HA -0.246 4.400 4.640 0.010 0.000 0.199 81 D C 1.975 178.255 176.300 -0.032 0.000 0.984 81 D CA 1.461 55.429 54.000 -0.053 0.000 0.834 81 D CB -0.247 40.516 40.800 -0.061 0.000 0.955 81 D HN 0.493 nan 8.370 nan 0.000 0.465 82 Y N 1.932 122.144 120.300 -0.147 0.000 2.163 82 Y HA -0.228 4.327 4.550 0.009 0.000 0.288 82 Y C 2.248 178.164 175.900 0.027 0.000 1.136 82 Y CA 1.700 59.734 58.100 -0.108 0.000 1.147 82 Y CB -0.500 37.851 38.460 -0.181 0.000 0.987 82 Y HN -0.075 nan 8.280 nan 0.000 0.509 83 V N -0.918 118.971 119.914 -0.041 0.000 2.407 83 V HA -0.247 3.879 4.120 0.010 0.000 0.248 83 V C 2.189 178.272 176.094 -0.019 0.000 1.055 83 V CA 2.033 64.315 62.300 -0.030 0.000 1.049 83 V CB -1.173 30.786 31.823 0.226 0.000 0.662 83 V HN 0.478 nan 8.190 nan 0.000 0.455 84 L N -0.380 120.835 121.223 -0.013 0.000 2.093 84 L HA -0.112 4.234 4.340 0.010 0.000 0.208 84 L C 2.917 179.762 176.870 -0.042 0.000 1.085 84 L CA 2.016 56.859 54.840 0.006 0.000 0.755 84 L CB -0.580 41.477 42.059 -0.003 0.000 0.904 84 L HN 0.297 nan 8.230 nan 0.000 0.435 85 K N -0.291 120.053 120.400 -0.092 0.000 2.057 85 K HA -0.121 4.205 4.320 0.010 0.000 0.206 85 K C 1.849 178.378 176.600 -0.118 0.000 1.050 85 K CA 1.008 57.239 56.287 -0.093 0.000 0.935 85 K CB -0.157 32.288 32.500 -0.091 0.000 0.715 85 K HN 0.306 nan 8.250 nan 0.000 0.439 86 N N 1.033 119.603 118.700 -0.216 0.000 2.381 86 N HA -0.144 4.602 4.740 0.010 0.000 0.182 86 N C 1.698 177.163 175.510 -0.076 0.000 1.025 86 N CA 0.747 53.687 53.050 -0.182 0.000 0.888 86 N CB 0.188 38.483 38.487 -0.320 0.000 0.965 86 N HN 0.308 nan 8.380 nan 0.000 0.438 87 Q N 0.692 120.461 119.800 -0.052 0.000 2.167 87 Q HA -0.071 4.275 4.340 0.010 0.000 0.202 87 Q C 1.529 177.511 176.000 -0.030 0.000 0.970 87 Q CA 1.126 56.914 55.803 -0.025 0.000 0.855 87 Q CB 0.266 29.002 28.738 -0.003 0.000 0.911 87 Q HN 0.272 nan 8.270 nan 0.000 0.438 88 K N 0.354 120.736 120.400 -0.031 0.000 2.062 88 K HA -0.081 4.245 4.320 0.010 0.000 0.205 88 K C 0.144 176.732 176.600 -0.021 0.000 1.051 88 K CA 0.827 57.099 56.287 -0.025 0.000 0.941 88 K CB 0.164 32.651 32.500 -0.023 0.000 0.719 88 K HN 0.076 nan 8.250 nan 0.000 0.440 89 E N 2.328 122.515 120.200 -0.021 0.000 1.861 89 E HA 0.066 4.422 4.350 0.010 0.000 0.263 89 E C -0.944 175.653 176.600 -0.005 0.000 1.137 89 E CA -0.230 56.164 56.400 -0.010 0.000 0.944 89 E CB 0.143 29.840 29.700 -0.005 0.000 1.092 89 E HN 0.141 nan 8.360 nan 0.000 0.420 90 N N 2.577 121.272 118.700 -0.009 0.000 2.736 90 N HA -0.053 4.693 4.740 0.010 0.000 0.307 90 N C -0.127 175.385 175.510 0.004 0.000 1.212 90 N CA 0.113 53.159 53.050 -0.008 0.000 1.158 90 N CB 0.576 39.053 38.487 -0.017 0.000 1.460 90 N HN 0.349 nan 8.380 nan 0.000 0.514 91 A N 1.338 124.168 122.820 0.018 0.000 2.630 91 A HA 0.096 4.422 4.320 0.010 0.000 0.290 91 A C 0.448 178.062 177.584 0.049 0.000 1.267 91 A CA -0.212 51.842 52.037 0.030 0.000 0.950 91 A CB 0.373 19.393 19.000 0.034 0.000 1.144 91 A HN 0.531 nan 8.150 nan 0.000 0.527 92 Q N 1.008 120.835 119.800 0.046 0.000 2.309 92 Q HA 0.295 4.641 4.340 0.010 0.000 0.273 92 Q C -1.561 174.455 176.000 0.026 0.000 1.040 92 Q CA -0.501 55.342 55.803 0.068 0.000 0.834 92 Q CB 1.389 30.201 28.738 0.122 0.000 1.345 92 Q HN 0.539 nan 8.270 nan 0.000 0.414 93 E N 2.363 122.576 120.200 0.021 0.000 1.993 93 E HA 0.616 4.972 4.350 0.010 0.000 0.271 93 E C -0.075 176.469 176.600 -0.092 0.000 1.008 93 E CA -0.397 55.979 56.400 -0.039 0.000 0.814 93 E CB 0.800 30.479 29.700 -0.035 0.000 1.098 93 E HN 0.854 nan 8.360 nan 0.000 0.407 94 G N 3.421 112.134 108.800 -0.145 0.000 2.465 94 G HA2 -0.058 3.908 3.960 0.010 0.000 0.681 94 G HA3 -0.058 3.908 3.960 0.010 0.000 0.681 94 G C -3.059 171.816 174.900 -0.042 0.000 1.340 94 G CA -0.955 43.997 45.100 -0.247 0.000 0.884 94 G HN 0.404 nan 8.290 nan 0.000 0.650 95 P HA 0.508 nan 4.420 nan 0.000 0.274 95 P C 0.033 177.372 177.300 0.065 0.000 1.246 95 P CA -0.493 62.588 63.100 -0.031 0.000 0.795 95 P CB 1.363 32.983 31.700 -0.134 0.000 1.006 96 I N 0.368 120.957 120.570 0.031 0.000 2.488 96 I HA 0.385 4.561 4.170 0.010 0.000 0.299 96 I C -0.807 175.471 176.117 0.269 0.000 0.984 96 I CA -1.037 60.307 61.300 0.073 0.000 1.250 96 I CB 0.561 38.592 38.000 0.052 0.000 1.389 96 I HN 0.031 nan 8.210 nan 0.000 0.488 97 F N 6.364 126.386 119.950 0.120 0.000 2.404 97 F HA 0.397 4.921 4.527 -0.005 0.000 0.339 97 F C -0.469 175.519 175.800 0.314 0.000 1.105 97 F CA -0.366 57.792 58.000 0.264 0.000 1.087 97 F CB 1.287 40.374 39.000 0.145 0.000 1.143 97 F HN 0.250 nan 8.300 nan 0.000 0.491 98 F N 2.618 122.784 119.950 0.361 0.000 2.460 98 F HA 0.452 4.982 4.527 0.005 0.000 0.341 98 F C -0.120 175.768 175.800 0.146 0.000 1.130 98 F CA -0.530 57.562 58.000 0.154 0.000 0.962 98 F CB 1.164 40.108 39.000 -0.092 0.000 1.171 98 F HN 0.326 nan 8.300 nan 0.000 0.436 99 S N 7.343 123.017 115.700 -0.043 0.000 2.508 99 S HA 0.748 5.224 4.470 0.010 0.000 0.284 99 S C -0.537 174.057 174.600 -0.010 0.000 1.192 99 S CA -0.606 57.611 58.200 0.028 0.000 1.070 99 S CB 0.314 63.504 63.200 -0.017 0.000 1.004 99 S HN 0.611 nan 8.310 nan 0.000 0.493 100 I N 1.683 122.324 120.570 0.119 0.000 2.509 100 I HA 0.895 5.071 4.170 0.010 0.000 0.293 100 I C -0.496 175.653 176.117 0.053 0.000 1.020 100 I CA -1.160 60.223 61.300 0.139 0.000 1.088 100 I CB 2.084 40.229 38.000 0.242 0.000 1.267 100 I HN 0.632 nan 8.210 nan 0.000 0.430 101 A N 4.460 127.303 122.820 0.038 0.000 3.266 101 A HA 0.690 5.016 4.320 0.010 0.000 0.310 101 A C 0.222 177.812 177.584 0.010 0.000 1.066 101 A CA -0.336 51.706 52.037 0.009 0.000 0.839 101 A CB 0.042 19.041 19.000 -0.002 0.000 1.192 101 A HN 1.051 nan 8.150 nan 0.000 0.496 102 G N 0.790 109.591 108.800 0.002 0.000 2.491 102 G HA2 0.381 4.347 3.960 0.010 0.000 0.238 102 G HA3 0.381 4.347 3.960 0.010 0.000 0.238 102 G C 0.896 175.790 174.900 -0.012 0.000 1.277 102 G CA -0.423 44.673 45.100 -0.007 0.000 0.851 102 G HN 0.482 nan 8.290 nan 0.000 0.573 103 M N 0.895 120.490 119.600 -0.008 0.000 2.549 103 M HA 0.041 4.527 4.480 0.010 0.000 0.260 103 M C 1.113 177.404 176.300 -0.015 0.000 1.076 103 M CA 0.755 56.049 55.300 -0.009 0.000 1.090 103 M CB -1.453 31.144 32.600 -0.005 0.000 1.418 103 M HN 0.652 nan 8.290 nan 0.000 0.486 104 S N -2.209 113.479 115.700 -0.019 0.000 2.625 104 S HA 0.722 5.198 4.470 0.010 0.000 0.271 104 S C 0.576 175.160 174.600 -0.027 0.000 1.161 104 S CA -0.399 57.788 58.200 -0.021 0.000 0.820 104 S CB 1.511 64.700 63.200 -0.018 0.000 1.137 104 S HN 0.086 nan 8.310 nan 0.000 0.470 105 A N 1.200 124.005 122.820 -0.024 0.000 1.908 105 A HA 0.224 4.550 4.320 0.010 0.000 0.218 105 A C 2.352 179.919 177.584 -0.028 0.000 1.181 105 A CA 2.221 54.242 52.037 -0.027 0.000 0.627 105 A CB -1.713 17.276 19.000 -0.018 0.000 0.818 105 A HN 1.631 nan 8.150 nan 0.000 0.445 106 A N -0.458 122.347 122.820 -0.026 0.000 1.908 106 A HA -0.242 4.085 4.320 0.010 0.000 0.218 106 A C 2.055 179.610 177.584 -0.047 0.000 1.181 106 A CA 1.966 53.983 52.037 -0.032 0.000 0.627 106 A CB -0.595 18.388 19.000 -0.029 0.000 0.818 106 A HN 0.683 nan 8.150 nan 0.000 0.445 107 E N -0.398 119.774 120.200 -0.046 0.000 2.106 107 E HA -0.194 4.162 4.350 0.010 0.000 0.192 107 E C 1.720 178.274 176.600 -0.077 0.000 0.984 107 E CA 1.107 57.470 56.400 -0.061 0.000 0.806 107 E CB -0.111 29.564 29.700 -0.042 0.000 0.750 107 E HN 0.583 nan 8.360 nan 0.000 0.458 108 N N 0.650 119.314 118.700 -0.059 0.000 2.188 108 N HA -0.120 4.626 4.740 0.010 0.000 0.184 108 N C 1.822 177.297 175.510 -0.057 0.000 1.018 108 N CA 0.759 53.770 53.050 -0.065 0.000 0.858 108 N CB -0.065 38.382 38.487 -0.067 0.000 0.989 108 N HN 0.238 nan 8.380 nan 0.000 0.426 109 I N 1.487 122.040 120.570 -0.028 0.000 2.252 109 I HA -0.149 4.027 4.170 0.010 0.000 0.245 109 I C 2.357 178.453 176.117 -0.036 0.000 1.102 109 I CA 0.579 61.903 61.300 0.041 0.000 1.385 109 I CB -1.439 36.583 38.000 0.037 0.000 1.064 109 I HN -0.010 nan 8.210 nan 0.000 0.414 110 A N 0.637 123.396 122.820 -0.102 0.000 1.883 110 A HA -0.226 4.100 4.320 0.010 0.000 0.217 110 A C 2.405 179.853 177.584 -0.226 0.000 1.186 110 A CA 1.775 53.717 52.037 -0.158 0.000 0.624 110 A CB -0.576 18.334 19.000 -0.150 0.000 0.822 110 A HN 0.343 nan 8.150 nan 0.000 0.444 111 M N -0.842 118.584 119.600 -0.291 0.000 2.132 111 M HA -0.076 4.410 4.480 0.010 0.000 0.263 111 M C 2.131 178.328 176.300 -0.171 0.000 1.065 111 M CA 1.266 56.253 55.300 -0.521 0.000 1.122 111 M CB -0.443 31.881 32.600 -0.461 0.000 1.365 111 M HN 0.377 nan 8.290 nan 0.000 0.411 112 L N -0.239 120.982 121.223 -0.004 0.000 2.093 112 L HA -0.215 4.131 4.340 0.010 0.000 0.208 112 L C 2.598 179.737 176.870 0.448 0.000 1.085 112 L CA 0.988 55.944 54.840 0.194 0.000 0.755 112 L CB -0.603 41.481 42.059 0.041 0.000 0.904 112 L HN 0.232 nan 8.230 nan 0.000 0.435 113 K N 0.456 120.972 120.400 0.194 0.000 2.057 113 K HA -0.170 4.156 4.320 0.010 0.000 0.207 113 K C 2.062 178.702 176.600 0.067 0.000 1.049 113 K CA 1.300 57.585 56.287 -0.003 0.000 0.931 113 K CB -0.187 32.132 32.500 -0.302 0.000 0.714 113 K HN 0.342 nan 8.250 nan 0.000 0.440 114 K N 0.594 121.015 120.400 0.034 0.000 2.097 114 K HA -0.052 4.274 4.320 0.010 0.000 0.206 114 K C 2.269 178.989 176.600 0.201 0.000 1.049 114 K CA 0.984 57.329 56.287 0.098 0.000 0.933 114 K CB -0.143 32.403 32.500 0.077 0.000 0.717 114 K HN 0.091 nan 8.250 nan 0.000 0.442 115 I N 0.864 121.595 120.570 0.269 0.000 2.252 115 I HA -0.272 3.904 4.170 0.010 0.000 0.245 115 I C 2.670 178.914 176.117 0.212 0.000 1.102 115 I CA 1.005 62.456 61.300 0.251 0.000 1.385 115 I CB -0.094 38.100 38.000 0.324 0.000 1.064 115 I HN 0.144 nan 8.210 nan 0.000 0.414 116 Q N 1.406 121.346 119.800 0.233 0.000 2.084 116 Q HA -0.235 4.111 4.340 0.010 0.000 0.202 116 Q C 1.860 177.875 176.000 0.025 0.000 0.978 116 Q CA 1.812 57.630 55.803 0.026 0.000 0.844 116 Q CB -0.124 28.710 28.738 0.160 0.000 0.898 116 Q HN 0.465 nan 8.270 nan 0.000 0.426 117 E N 0.013 120.250 120.200 0.061 0.000 2.358 117 E HA -0.008 4.348 4.350 0.010 0.000 0.195 117 E C 0.552 177.174 176.600 0.036 0.000 1.010 117 E CA 0.431 56.852 56.400 0.033 0.000 0.856 117 E CB 0.128 29.843 29.700 0.024 0.000 0.795 117 E HN 0.414 nan 8.360 nan 0.000 0.504 118 S N 0.191 115.927 115.700 0.059 0.000 2.652 118 S HA 0.081 4.557 4.470 0.010 0.000 0.267 118 S C 0.650 175.280 174.600 0.051 0.000 1.201 118 S CA -0.692 57.542 58.200 0.056 0.000 0.996 118 S CB 0.927 64.165 63.200 0.064 0.000 1.054 118 S HN -0.121 nan 8.310 nan 0.000 0.561 119 D N -0.338 120.093 120.400 0.052 0.000 2.340 119 D HA 0.167 4.813 4.640 0.010 0.000 0.220 119 D C -0.065 176.273 176.300 0.064 0.000 1.039 119 D CA 0.012 54.032 54.000 0.034 0.000 0.866 119 D CB -0.388 40.422 40.800 0.017 0.000 0.913 119 D HN 0.474 nan 8.370 nan 0.000 0.523 120 F N 2.488 122.398 119.950 -0.067 0.000 2.612 120 F HA -0.083 4.451 4.527 0.011 0.000 0.389 120 F C 1.405 177.164 175.800 -0.068 0.000 1.055 120 F CA -0.199 57.756 58.000 -0.075 0.000 1.232 120 F CB 0.612 39.548 39.000 -0.106 0.000 1.044 120 F HN -0.217 nan 8.300 nan 0.000 0.560 121 S N 3.187 118.537 115.700 -0.583 0.000 2.650 121 S HA 0.411 4.887 4.470 0.010 0.000 0.240 121 S C 0.774 174.920 174.600 -0.756 0.000 1.007 121 S CA -0.087 57.797 58.200 -0.526 0.000 0.984 121 S CB -0.330 62.702 63.200 -0.280 0.000 0.910 121 S HN 0.794 nan 8.310 nan 0.000 0.509 122 G N 1.439 109.275 108.800 -1.607 0.000 2.509 122 G HA2 0.662 4.628 3.960 0.010 0.000 0.269 122 G HA3 0.662 4.628 3.960 0.010 0.000 0.269 122 G C -0.489 174.032 174.900 -0.633 0.000 1.416 122 G CA -1.027 43.416 45.100 -1.095 0.000 1.052 122 G HN 0.414 nan 8.290 nan 0.000 0.542 123 I N -0.133 120.300 120.570 -0.229 0.000 2.412 123 I HA 0.310 4.486 4.170 0.010 0.000 0.296 123 I C -0.164 176.160 176.117 0.344 0.000 0.987 123 I CA -0.399 60.878 61.300 -0.038 0.000 1.180 123 I CB 2.287 40.015 38.000 -0.452 0.000 1.340 123 I HN 0.201 nan 8.210 nan 0.000 0.455 124 T N 4.636 119.437 114.554 0.412 0.000 2.829 124 T HA 0.289 4.645 4.350 0.010 0.000 0.282 124 T C -0.464 174.411 174.700 0.293 0.000 0.990 124 T CA -0.557 61.794 62.100 0.417 0.000 1.028 124 T CB 1.353 70.434 68.868 0.355 0.000 0.951 124 T HN 0.544 nan 8.240 nan 0.000 0.460 125 E N 2.484 122.864 120.200 0.299 0.000 2.155 125 E HA 0.405 4.761 4.350 0.010 0.000 0.264 125 E C -1.299 175.349 176.600 0.080 0.000 0.886 125 E CA -0.839 55.679 56.400 0.197 0.000 0.752 125 E CB 0.814 30.715 29.700 0.336 0.000 1.133 125 E HN 0.301 nan 8.360 nan 0.000 0.414 126 L N 5.527 126.729 121.223 -0.035 0.000 2.261 126 L HA 0.318 4.664 4.340 0.010 0.000 0.289 126 L C -0.651 176.194 176.870 -0.041 0.000 1.059 126 L CA -0.299 54.501 54.840 -0.066 0.000 0.816 126 L CB 0.636 42.600 42.059 -0.159 0.000 1.191 126 L HN 0.441 nan 8.230 nan 0.000 0.431 127 N N 5.387 124.077 118.700 -0.017 0.000 2.415 127 N HA 0.132 4.878 4.740 0.010 0.000 0.250 127 N C -0.091 175.397 175.510 -0.037 0.000 1.127 127 N CA 0.093 53.133 53.050 -0.016 0.000 0.945 127 N CB 0.319 38.802 38.487 -0.007 0.000 1.196 127 N HN 0.745 nan 8.380 nan 0.000 0.499 128 L N 1.978 123.173 121.223 -0.046 0.000 2.791 128 L HA 0.187 4.533 4.340 0.010 0.000 0.239 128 L C 0.459 177.273 176.870 -0.093 0.000 1.203 128 L CA -0.071 54.734 54.840 -0.059 0.000 1.002 128 L CB -0.114 41.919 42.059 -0.044 0.000 1.295 128 L HN 0.538 nan 8.230 nan 0.000 0.504 129 S N -2.763 112.880 115.700 -0.094 0.000 2.949 129 S HA 0.098 4.574 4.470 0.010 0.000 0.246 129 S C -0.189 174.351 174.600 -0.099 0.000 0.899 129 S CA -0.577 57.535 58.200 -0.146 0.000 1.091 129 S CB -0.420 62.675 63.200 -0.175 0.000 1.199 129 S HN 0.178 nan 8.310 nan 0.000 0.507 130 C N 5.166 124.429 119.300 -0.063 0.000 2.619 130 C HA 0.439 4.906 4.460 0.010 0.000 0.389 130 C C -0.630 174.343 174.990 -0.029 0.000 1.314 130 C CA -1.259 57.739 59.018 -0.033 0.000 1.678 130 C CB 0.400 28.130 27.740 -0.017 0.000 2.398 130 C HN 0.559 nan 8.230 nan 0.000 0.582 131 P HA 0.023 nan 4.420 nan 0.000 0.249 131 P C 0.259 177.573 177.300 0.023 0.000 1.229 131 P CA 0.977 64.081 63.100 0.007 0.000 0.788 131 P CB 0.082 31.799 31.700 0.028 0.000 1.072 132 N N -0.023 118.690 118.700 0.021 0.000 2.275 132 N HA 0.111 4.857 4.740 0.010 0.000 0.236 132 N C -0.367 175.155 175.510 0.020 0.000 1.154 132 N CA -0.029 53.038 53.050 0.030 0.000 0.866 132 N CB 1.341 39.852 38.487 0.039 0.000 1.093 132 N HN 0.016 nan 8.380 nan 0.000 0.515 133 V N 2.695 122.614 119.914 0.009 0.000 2.318 133 V HA 0.286 4.413 4.120 0.010 0.000 0.271 133 V C -2.156 173.937 176.094 -0.002 0.000 1.030 133 V CA -1.764 60.538 62.300 0.004 0.000 0.844 133 V CB 1.179 33.001 31.823 -0.001 0.000 1.015 133 V HN -0.089 nan 8.190 nan 0.000 0.460 134 P HA 0.200 nan 4.420 nan 0.000 0.260 134 P C 1.070 178.362 177.300 -0.014 0.000 1.185 134 P CA 1.395 64.490 63.100 -0.009 0.000 0.763 134 P CB 0.500 32.197 31.700 -0.004 0.000 0.776 135 G N 2.127 110.914 108.800 -0.021 0.000 2.195 135 G HA2 -0.196 3.770 3.960 0.010 0.000 0.246 135 G HA3 -0.196 3.770 3.960 0.010 0.000 0.246 135 G C -0.002 174.887 174.900 -0.018 0.000 0.984 135 G CA -0.278 44.810 45.100 -0.021 0.000 0.633 135 G HN 0.499 nan 8.290 nan 0.000 0.525 136 K N 1.732 122.121 120.400 -0.017 0.000 2.449 136 K HA 0.455 4.781 4.320 0.010 0.000 0.257 136 K C -2.160 174.429 176.600 -0.017 0.000 0.989 136 K CA -1.496 54.781 56.287 -0.016 0.000 0.916 136 K CB 2.551 35.042 32.500 -0.015 0.000 1.136 136 K HN 0.312 nan 8.250 nan 0.000 0.439 137 P HA 0.163 nan 4.420 nan 0.000 0.276 137 P C -0.661 176.626 177.300 -0.021 0.000 1.261 137 P CA -0.555 62.542 63.100 -0.006 0.000 0.800 137 P CB 0.838 32.539 31.700 0.003 0.000 1.066 138 Q N 0.457 120.239 119.800 -0.029 0.000 2.281 138 Q HA 0.043 4.389 4.340 0.010 0.000 0.267 138 Q C 1.047 176.981 176.000 -0.111 0.000 1.053 138 Q CA -0.336 55.391 55.803 -0.127 0.000 0.905 138 Q CB 0.588 29.133 28.738 -0.322 0.000 1.195 138 Q HN 0.314 nan 8.270 nan 0.000 0.398 139 L N 3.759 124.927 121.223 -0.090 0.000 2.079 139 L HA -0.170 4.176 4.340 0.010 0.000 0.210 139 L C 1.754 178.595 176.870 -0.047 0.000 1.081 139 L CA 2.256 57.063 54.840 -0.054 0.000 0.752 139 L CB -0.478 41.556 42.059 -0.041 0.000 0.896 139 L HN 0.772 nan 8.230 nan 0.000 0.433 140 A N -2.207 120.558 122.820 -0.091 0.000 2.248 140 A HA -0.138 4.188 4.320 0.010 0.000 0.210 140 A C 1.390 179.017 177.584 0.072 0.000 1.174 140 A CA 0.754 52.793 52.037 0.003 0.000 0.750 140 A CB -0.812 18.186 19.000 -0.003 0.000 0.780 140 A HN 0.553 nan 8.150 nan 0.000 0.478 141 Y N -0.609 119.640 120.300 -0.085 0.000 2.457 141 Y HA 0.165 4.722 4.550 0.011 0.000 0.263 141 Y C 0.358 175.952 175.900 -0.509 0.000 1.164 141 Y CA -0.824 57.122 58.100 -0.257 0.000 1.274 141 Y CB 0.305 38.661 38.460 -0.174 0.000 1.097 141 Y HN 0.288 nan 8.280 nan 0.000 0.523 142 D N -0.221 120.066 120.400 -0.188 0.000 2.477 142 D HA 0.098 4.744 4.640 0.010 0.000 0.239 142 D C 0.586 176.827 176.300 -0.099 0.000 1.102 142 D CA -0.353 53.530 54.000 -0.195 0.000 0.901 142 D CB -0.109 40.654 40.800 -0.062 0.000 1.026 142 D HN -0.095 nan 8.370 nan 0.000 0.515 143 F N 1.549 121.543 119.950 0.073 0.000 2.154 143 F HA -0.116 4.417 4.527 0.010 0.000 0.301 143 F C 2.314 178.154 175.800 0.066 0.000 1.087 143 F CA 0.954 58.994 58.000 0.066 0.000 1.274 143 F CB -0.516 38.510 39.000 0.043 0.000 1.009 143 F HN 0.433 nan 8.300 nan 0.000 0.485 144 E N 0.140 120.466 120.200 0.212 0.000 2.047 144 E HA -0.136 4.220 4.350 0.010 0.000 0.191 144 E C 2.370 179.036 176.600 0.109 0.000 0.987 144 E CA 0.967 57.454 56.400 0.146 0.000 0.799 144 E CB -0.194 29.569 29.700 0.105 0.000 0.752 144 E HN 0.267 nan 8.360 nan 0.000 0.449 145 A N 0.121 122.987 122.820 0.076 0.000 1.972 145 A HA -0.143 4.183 4.320 0.010 0.000 0.219 145 A C 2.332 179.951 177.584 0.058 0.000 1.169 145 A CA 1.873 53.941 52.037 0.051 0.000 0.635 145 A CB -0.778 18.236 19.000 0.024 0.000 0.810 145 A HN 0.306 nan 8.150 nan 0.000 0.446 146 T N -0.619 113.988 114.554 0.088 0.000 2.777 146 T HA -0.127 4.229 4.350 0.010 0.000 0.266 146 T C 1.878 176.639 174.700 0.103 0.000 1.040 146 T CA 1.512 63.668 62.100 0.092 0.000 1.141 146 T CB -0.174 68.786 68.868 0.154 0.000 0.868 146 T HN 0.738 nan 8.240 nan 0.000 0.444 147 E N 1.010 121.309 120.200 0.164 0.000 2.077 147 E HA -0.151 4.205 4.350 0.010 0.000 0.193 147 E C 2.138 178.839 176.600 0.169 0.000 0.989 147 E CA 1.049 57.582 56.400 0.221 0.000 0.800 147 E CB 0.027 29.863 29.700 0.227 0.000 0.746 147 E HN 0.363 nan 8.360 nan 0.000 0.452 148 K N 0.154 120.622 120.400 0.113 0.000 2.026 148 K HA -0.178 4.148 4.320 0.010 0.000 0.208 148 K C 2.267 178.889 176.600 0.038 0.000 1.048 148 K CA 1.245 57.582 56.287 0.083 0.000 0.929 148 K CB -0.252 32.286 32.500 0.063 0.000 0.713 148 K HN 0.146 nan 8.250 nan 0.000 0.439 149 L N 1.573 122.797 121.223 0.002 0.000 2.017 149 L HA -0.159 4.187 4.340 0.010 0.000 0.208 149 L C 1.887 178.674 176.870 -0.139 0.000 1.073 149 L CA 1.582 56.391 54.840 -0.053 0.000 0.745 149 L CB -0.433 41.590 42.059 -0.060 0.000 0.894 149 L HN 0.139 nan 8.230 nan 0.000 0.432 150 L N -0.748 120.351 121.223 -0.207 0.000 2.131 150 L HA -0.223 4.123 4.340 0.010 0.000 0.210 150 L C 2.597 179.217 176.870 -0.417 0.000 1.092 150 L CA 1.316 55.876 54.840 -0.467 0.000 0.759 150 L CB -0.642 40.949 42.059 -0.780 0.000 0.903 150 L HN 0.283 nan 8.230 nan 0.000 0.435 151 K N -0.135 120.201 120.400 -0.106 0.000 2.057 151 K HA -0.216 4.110 4.320 0.010 0.000 0.207 151 K C 2.067 178.717 176.600 0.084 0.000 1.049 151 K CA 1.338 57.724 56.287 0.165 0.000 0.931 151 K CB -0.100 32.545 32.500 0.241 0.000 0.714 151 K HN 0.306 nan 8.250 nan 0.000 0.440 152 E N 0.701 120.914 120.200 0.021 0.000 2.152 152 E HA -0.131 4.225 4.350 0.010 0.000 0.192 152 E C 1.974 178.557 176.600 -0.028 0.000 0.983 152 E CA 0.641 57.071 56.400 0.051 0.000 0.818 152 E CB 0.259 30.001 29.700 0.070 0.000 0.758 152 E HN 0.025 nan 8.360 nan 0.000 0.467 153 V N 0.527 120.287 119.914 -0.257 0.000 2.295 153 V HA -0.239 3.887 4.120 0.010 0.000 0.246 153 V C 1.804 177.365 176.094 -0.888 0.000 1.049 153 V CA 1.598 63.492 62.300 -0.677 0.000 1.024 153 V CB -0.532 30.787 31.823 -0.841 0.000 0.648 153 V HN 0.263 nan 8.190 nan 0.000 0.447 154 F N 1.114 120.875 119.950 -0.315 0.000 2.771 154 F HA -0.059 4.473 4.527 0.008 0.000 0.299 154 F C 2.393 178.143 175.800 -0.083 0.000 1.177 154 F CA 1.200 59.096 58.000 -0.172 0.000 1.450 154 F CB -1.178 37.798 39.000 -0.040 0.000 1.114 154 F HN 0.309 nan 8.300 nan 0.000 0.587 155 T N -3.088 111.484 114.554 0.030 0.000 3.088 155 T HA -0.092 4.264 4.350 0.010 0.000 0.259 155 T C 1.265 176.075 174.700 0.185 0.000 1.122 155 T CA 1.068 63.253 62.100 0.141 0.000 1.095 155 T CB -0.603 68.377 68.868 0.186 0.000 0.930 155 T HN 0.396 nan 8.240 nan 0.000 0.508 156 F N -1.820 118.183 119.950 0.088 0.000 2.835 156 F HA 0.547 5.080 4.527 0.010 0.000 0.341 156 F C 0.021 175.870 175.800 0.082 0.000 0.940 156 F CA -1.858 56.185 58.000 0.071 0.000 1.125 156 F CB 0.091 39.121 39.000 0.050 0.000 0.974 156 F HN 0.010 nan 8.300 nan 0.000 0.601 157 F N 3.786 123.271 119.950 -0.775 0.000 2.471 157 F HA 0.370 4.901 4.527 0.008 0.000 0.365 157 F C 1.428 177.142 175.800 -0.143 0.000 1.095 157 F CA 0.490 58.221 58.000 -0.449 0.000 1.174 157 F CB 1.249 39.799 39.000 -0.750 0.000 1.105 157 F HN 0.241 nan 8.300 nan 0.000 0.535 158 T N 1.196 115.541 114.554 -0.347 0.000 3.010 158 T HA 0.271 4.627 4.350 0.010 0.000 0.257 158 T C 0.561 175.135 174.700 -0.211 0.000 1.020 158 T CA -0.318 61.691 62.100 -0.152 0.000 0.938 158 T CB -0.099 68.709 68.868 -0.100 0.000 1.049 158 T HN 0.375 nan 8.240 nan 0.000 0.522 159 K N 2.037 122.105 120.400 -0.553 0.000 2.107 159 K HA 0.428 4.755 4.320 0.010 0.000 0.251 159 K C -2.833 173.812 176.600 0.074 0.000 1.012 159 K CA -2.247 53.850 56.287 -0.317 0.000 0.920 159 K CB 0.049 32.268 32.500 -0.469 0.000 1.033 159 K HN 0.011 nan 8.250 nan 0.000 0.478 160 P HA -0.025 nan 4.420 nan 0.000 0.262 160 P C -1.224 176.260 177.300 0.307 0.000 1.199 160 P CA 0.122 63.325 63.100 0.172 0.000 0.763 160 P CB 0.335 32.077 31.700 0.070 0.000 0.790 161 L N 3.998 125.378 121.223 0.262 0.000 2.408 161 L HA 0.837 5.183 4.340 0.010 0.000 0.268 161 L C -0.225 176.595 176.870 -0.082 0.000 0.986 161 L CA -0.191 54.719 54.840 0.116 0.000 0.820 161 L CB 2.026 44.088 42.059 0.006 0.000 1.303 161 L HN 0.477 nan 8.230 nan 0.000 0.411 162 G N 2.941 111.525 108.800 -0.361 0.000 2.533 162 G HA2 0.652 4.618 3.960 0.010 0.000 0.304 162 G HA3 0.652 4.618 3.960 0.010 0.000 0.304 162 G C -1.509 173.068 174.900 -0.538 0.000 1.263 162 G CA -0.357 44.140 45.100 -1.004 0.000 0.964 162 G HN 0.919 nan 8.290 nan 0.000 0.479 163 V N -1.378 118.298 119.914 -0.396 0.000 2.555 163 V HA 0.810 4.936 4.120 0.010 0.000 0.302 163 V C -0.484 175.575 176.094 -0.060 0.000 1.038 163 V CA -1.484 60.717 62.300 -0.164 0.000 0.887 163 V CB 1.601 33.362 31.823 -0.103 0.000 0.991 163 V HN 0.652 nan 8.190 nan 0.000 0.434 164 K N 4.484 124.881 120.400 -0.004 0.000 2.253 164 K HA 0.677 5.003 4.320 0.010 0.000 0.277 164 K C -1.017 175.592 176.600 0.014 0.000 1.053 164 K CA -0.286 56.027 56.287 0.044 0.000 0.892 164 K CB 0.654 33.184 32.500 0.051 0.000 1.102 164 K HN 0.876 nan 8.250 nan 0.000 0.469 165 L N 6.693 127.938 121.223 0.037 0.000 2.334 165 L HA 0.637 4.983 4.340 0.010 0.000 0.272 165 L C -1.979 174.862 176.870 -0.048 0.000 1.020 165 L CA -2.396 52.460 54.840 0.027 0.000 0.812 165 L CB 1.899 44.050 42.059 0.155 0.000 1.264 165 L HN 0.649 nan 8.230 nan 0.000 0.439 166 P HA 0.271 nan 4.420 nan 0.000 0.278 166 P C -2.791 174.299 177.300 -0.351 0.000 1.258 166 P CA -1.994 60.920 63.100 -0.309 0.000 0.811 166 P CB 0.288 31.595 31.700 -0.654 0.000 1.063 167 P HA 0.178 nan 4.420 nan 0.000 0.275 167 P C -1.046 175.919 177.300 -0.558 0.000 1.228 167 P CA 0.306 63.242 63.100 -0.272 0.000 0.786 167 P CB 0.269 31.851 31.700 -0.197 0.000 0.927 168 Y N 0.676 120.768 120.300 -0.346 0.000 2.487 168 Y HA 0.406 4.962 4.550 0.009 0.000 0.337 168 Y C 0.873 176.326 175.900 -0.746 0.000 1.076 168 Y CA -0.370 57.473 58.100 -0.427 0.000 1.115 168 Y CB 1.216 39.242 38.460 -0.723 0.000 1.235 168 Y HN 0.225 nan 8.280 nan 0.000 0.468 169 F N -0.740 119.311 119.950 0.170 0.000 2.781 169 F HA 0.218 4.752 4.527 0.011 0.000 0.322 169 F C -0.129 175.730 175.800 0.098 0.000 1.108 169 F CA -0.382 57.711 58.000 0.155 0.000 1.179 169 F CB 0.878 39.944 39.000 0.110 0.000 1.072 169 F HN 0.366 nan 8.300 nan 0.000 0.545 170 D N 0.901 121.369 120.400 0.115 0.000 2.863 170 D HA 0.278 4.924 4.640 0.010 0.000 0.245 170 D C 0.976 177.254 176.300 -0.037 0.000 1.211 170 D CA -0.171 53.801 54.000 -0.048 0.000 0.888 170 D CB 1.888 42.456 40.800 -0.386 0.000 1.483 170 D HN 0.048 nan 8.370 nan 0.000 0.533 171 L N 2.590 123.874 121.223 0.102 0.000 2.081 171 L HA -0.183 4.163 4.340 0.010 0.000 0.212 171 L C 2.377 179.291 176.870 0.072 0.000 1.080 171 L CA 0.968 55.927 54.840 0.198 0.000 0.754 171 L CB -0.313 41.805 42.059 0.098 0.000 0.893 171 L HN 0.379 nan 8.230 nan 0.000 0.433 172 V N -0.725 119.157 119.914 -0.054 0.000 2.490 172 V HA -0.303 3.823 4.120 0.010 0.000 0.250 172 V C 2.239 178.290 176.094 -0.071 0.000 1.061 172 V CA 1.801 64.060 62.300 -0.069 0.000 1.064 172 V CB -0.899 30.874 31.823 -0.084 0.000 0.670 172 V HN 0.517 nan 8.190 nan 0.000 0.461 173 H N -1.513 117.471 119.070 -0.144 0.000 2.389 173 H HA -0.119 4.443 4.556 0.010 0.000 0.299 173 H C 2.225 177.231 175.328 -0.536 0.000 1.081 173 H CA 1.544 57.400 56.048 -0.320 0.000 1.345 173 H CB -0.091 29.567 29.762 -0.172 0.000 1.393 173 H HN 0.390 nan 8.280 nan 0.000 0.520 174 F N 1.159 120.983 119.950 -0.211 0.000 2.146 174 F HA -0.181 4.352 4.527 0.010 0.000 0.298 174 F C 2.106 177.751 175.800 -0.259 0.000 1.096 174 F CA 1.025 58.790 58.000 -0.392 0.000 1.275 174 F CB -0.244 38.492 39.000 -0.441 0.000 1.008 174 F HN 0.127 nan 8.300 nan 0.000 0.480 175 D N 0.378 120.771 120.400 -0.011 0.000 2.097 175 D HA -0.166 4.480 4.640 0.010 0.000 0.195 175 D C 2.485 178.726 176.300 -0.098 0.000 0.989 175 D CA 1.418 55.394 54.000 -0.040 0.000 0.827 175 D CB -0.505 40.270 40.800 -0.040 0.000 0.966 175 D HN 0.235 nan 8.370 nan 0.000 0.456 176 I N 0.332 120.777 120.570 -0.209 0.000 2.179 176 I HA -0.244 3.932 4.170 0.010 0.000 0.242 176 I C 2.452 178.369 176.117 -0.332 0.000 1.088 176 I CA 0.728 61.827 61.300 -0.335 0.000 1.357 176 I CB -0.162 37.461 38.000 -0.628 0.000 1.051 176 I HN -0.015 nan 8.210 nan 0.000 0.409 177 M N 0.509 119.896 119.600 -0.356 0.000 2.099 177 M HA -0.143 4.343 4.480 0.010 0.000 0.262 177 M C 2.625 178.990 176.300 0.108 0.000 1.067 177 M CA 2.047 57.282 55.300 -0.108 0.000 1.124 177 M CB -1.263 31.329 32.600 -0.013 0.000 1.353 177 M HN 0.301 nan 8.290 nan 0.000 0.410 178 A N -0.380 122.562 122.820 0.203 0.000 1.908 178 A HA -0.233 4.094 4.320 0.010 0.000 0.218 178 A C 2.107 179.735 177.584 0.073 0.000 1.181 178 A CA 2.139 54.308 52.037 0.220 0.000 0.627 178 A CB -0.825 18.299 19.000 0.207 0.000 0.818 178 A HN 0.631 nan 8.150 nan 0.000 0.445 179 E N -0.340 119.865 120.200 0.008 0.000 2.106 179 E HA -0.141 4.215 4.350 0.010 0.000 0.192 179 E C 1.843 178.416 176.600 -0.045 0.000 0.984 179 E CA 1.099 57.479 56.400 -0.033 0.000 0.806 179 E CB -0.211 29.457 29.700 -0.053 0.000 0.750 179 E HN 0.667 nan 8.360 nan 0.000 0.458 180 I N 0.767 121.331 120.570 -0.009 0.000 2.202 180 I HA -0.280 3.896 4.170 0.010 0.000 0.242 180 I C 2.355 178.528 176.117 0.092 0.000 1.091 180 I CA 0.904 62.231 61.300 0.045 0.000 1.368 180 I CB -0.148 37.925 38.000 0.122 0.000 1.058 180 I HN 0.206 nan 8.210 nan 0.000 0.410 181 L N 0.262 121.566 121.223 0.134 0.000 2.046 181 L HA -0.200 4.146 4.340 0.010 0.000 0.208 181 L C 2.098 179.008 176.870 0.066 0.000 1.077 181 L CA 1.077 56.027 54.840 0.183 0.000 0.747 181 L CB -0.796 41.325 42.059 0.104 0.000 0.896 181 L HN 0.310 nan 8.230 nan 0.000 0.432 182 N N 0.569 119.258 118.700 -0.017 0.000 2.430 182 N HA -0.204 4.542 4.740 0.010 0.000 0.186 182 N C 1.755 177.159 175.510 -0.176 0.000 1.032 182 N CA 1.021 54.028 53.050 -0.071 0.000 0.893 182 N CB -0.114 38.340 38.487 -0.055 0.000 0.957 182 N HN 0.612 nan 8.380 nan 0.000 0.442 183 Q N -1.076 118.521 119.800 -0.337 0.000 2.451 183 Q HA 0.047 4.393 4.340 0.010 0.000 0.206 183 Q C -0.457 175.137 176.000 -0.677 0.000 0.947 183 Q CA 0.374 55.858 55.803 -0.532 0.000 0.937 183 Q CB 0.080 28.409 28.738 -0.681 0.000 1.025 183 Q HN 0.059 nan 8.270 nan 0.000 0.511 184 F N 1.827 121.638 119.950 -0.232 0.000 2.507 184 F HA 0.414 4.946 4.527 0.010 0.000 0.327 184 F C -2.041 173.441 175.800 -0.529 0.000 1.068 184 F CA -3.210 54.492 58.000 -0.496 0.000 0.965 184 F CB 1.186 39.810 39.000 -0.625 0.000 1.192 184 F HN -0.137 nan 8.300 nan 0.000 0.476 185 P HA 0.129 nan 4.420 nan 0.000 0.228 185 P C -0.434 176.741 177.300 -0.207 0.000 1.748 185 P CA 0.340 63.259 63.100 -0.302 0.000 0.909 185 P CB -0.167 31.400 31.700 -0.222 0.000 1.882 186 L N 0.258 121.396 121.223 -0.141 0.000 2.426 186 L HA 0.083 4.429 4.340 0.010 0.000 0.271 186 L C 1.933 178.829 176.870 0.042 0.000 1.169 186 L CA 0.199 55.065 54.840 0.043 0.000 0.836 186 L CB 0.301 42.394 42.059 0.057 0.000 1.112 186 L HN 0.012 nan 8.230 nan 0.000 0.465 187 T N 1.242 115.841 114.554 0.075 0.000 2.937 187 T HA 0.022 4.378 4.350 0.010 0.000 0.260 187 T C -0.516 174.287 174.700 0.171 0.000 1.051 187 T CA 1.060 63.213 62.100 0.088 0.000 1.141 187 T CB -0.001 68.960 68.868 0.154 0.000 0.879 187 T HN 0.621 nan 8.240 nan 0.000 0.459 188 Y N -1.089 119.259 120.300 0.079 0.000 2.741 188 Y HA 0.573 5.132 4.550 0.015 0.000 0.339 188 Y C -1.709 174.266 175.900 0.126 0.000 1.226 188 Y CA -2.315 55.865 58.100 0.133 0.000 1.072 188 Y CB 1.031 39.683 38.460 0.319 0.000 1.331 188 Y HN -0.094 nan 8.280 nan 0.000 0.453 189 V N 0.850 120.938 119.914 0.290 0.000 2.735 189 V HA 0.684 4.810 4.120 0.010 0.000 0.310 189 V C -1.523 174.770 176.094 0.330 0.000 1.061 189 V CA -0.686 61.676 62.300 0.104 0.000 0.913 189 V CB 1.782 33.526 31.823 -0.132 0.000 1.005 189 V HN 0.987 nan 8.190 nan 0.000 0.428 190 N N 2.851 121.716 118.700 0.275 0.000 2.446 190 N HA 0.522 5.268 4.740 0.010 0.000 0.265 190 N C -1.005 174.609 175.510 0.172 0.000 0.975 190 N CA -0.107 53.106 53.050 0.273 0.000 0.928 190 N CB 1.900 40.587 38.487 0.333 0.000 1.160 190 N HN 0.839 nan 8.380 nan 0.000 0.495 191 S N 1.838 117.651 115.700 0.189 0.000 2.519 191 S HA 0.668 5.144 4.470 0.010 0.000 0.309 191 S C -0.379 174.337 174.600 0.192 0.000 1.100 191 S CA -0.650 57.683 58.200 0.221 0.000 1.059 191 S CB 1.053 64.465 63.200 0.352 0.000 1.008 191 S HN 0.477 nan 8.310 nan 0.000 0.478 192 V N 1.270 121.280 119.914 0.161 0.000 3.160 192 V HA 0.702 4.829 4.120 0.010 0.000 0.310 192 V C -0.296 175.851 176.094 0.088 0.000 1.181 192 V CA -1.109 61.269 62.300 0.130 0.000 1.047 192 V CB 1.861 33.761 31.823 0.128 0.000 1.068 192 V HN 0.675 nan 8.190 nan 0.000 0.441 193 N N 0.635 119.367 118.700 0.053 0.000 2.364 193 N HA 0.333 5.079 4.740 0.010 0.000 0.264 193 N C 0.311 175.857 175.510 0.059 0.000 1.263 193 N CA -0.014 53.060 53.050 0.039 0.000 0.959 193 N CB 1.418 39.904 38.487 -0.002 0.000 1.204 193 N HN 0.921 nan 8.380 nan 0.000 0.550 194 S N 0.305 116.042 115.700 0.060 0.000 2.559 194 S HA 0.064 4.540 4.470 0.010 0.000 0.282 194 S C 0.649 175.310 174.600 0.103 0.000 1.336 194 S CA -0.180 58.068 58.200 0.080 0.000 1.037 194 S CB 0.079 63.318 63.200 0.066 0.000 0.853 194 S HN 0.343 nan 8.310 nan 0.000 0.523 195 I N 2.542 123.191 120.570 0.131 0.000 2.505 195 I HA 0.093 4.269 4.170 0.010 0.000 0.287 195 I C 1.316 177.509 176.117 0.125 0.000 1.104 195 I CA -0.117 61.292 61.300 0.182 0.000 1.387 195 I CB -0.071 38.041 38.000 0.187 0.000 1.404 195 I HN 0.672 nan 8.210 nan 0.000 0.528 196 G N 5.181 114.071 108.800 0.150 0.000 2.491 196 G HA2 0.006 3.972 3.960 0.010 0.000 0.242 196 G HA3 0.006 3.972 3.960 0.010 0.000 0.242 196 G C 0.399 175.368 174.900 0.116 0.000 1.266 196 G CA -0.297 44.876 45.100 0.121 0.000 0.844 196 G HN 0.857 nan 8.290 nan 0.000 0.571 197 N N -0.226 118.551 118.700 0.129 0.000 2.688 197 N HA -0.147 4.599 4.740 0.010 0.000 0.258 197 N C 0.769 176.401 175.510 0.203 0.000 1.016 197 N CA 1.117 54.300 53.050 0.221 0.000 0.747 197 N CB -0.924 37.699 38.487 0.227 0.000 0.895 197 N HN 0.916 nan 8.380 nan 0.000 0.543 198 G N -0.536 108.297 108.800 0.056 0.000 2.535 198 G HA2 0.694 4.660 3.960 0.010 0.000 0.303 198 G HA3 0.694 4.660 3.960 0.010 0.000 0.303 198 G C -0.454 174.336 174.900 -0.184 0.000 1.237 198 G CA -0.431 44.631 45.100 -0.063 0.000 0.986 198 G HN 0.213 nan 8.290 nan 0.000 0.494 199 L N -0.904 120.172 121.223 -0.245 0.000 2.455 199 L HA 0.752 5.098 4.340 0.010 0.000 0.264 199 L C -1.749 175.031 176.870 -0.150 0.000 0.968 199 L CA -0.934 53.715 54.840 -0.320 0.000 0.827 199 L CB 2.016 43.751 42.059 -0.540 0.000 1.317 199 L HN 0.458 nan 8.230 nan 0.000 0.407 200 F N 4.937 124.753 119.950 -0.223 0.000 2.532 200 F HA 0.777 5.311 4.527 0.011 0.000 0.321 200 F C -0.952 174.771 175.800 -0.129 0.000 1.089 200 F CA -0.559 57.348 58.000 -0.154 0.000 0.926 200 F CB 1.475 40.400 39.000 -0.126 0.000 1.168 200 F HN 0.332 nan 8.300 nan 0.000 0.459 201 I N 3.965 124.097 120.570 -0.729 0.000 2.608 201 I HA 0.245 4.421 4.170 0.010 0.000 0.295 201 I C -1.285 174.624 176.117 -0.347 0.000 1.049 201 I CA -0.918 60.151 61.300 -0.385 0.000 1.063 201 I CB 1.945 39.751 38.000 -0.323 0.000 1.248 201 I HN 0.433 nan 8.210 nan 0.000 0.424 202 D N 8.004 128.347 120.400 -0.096 0.000 2.428 202 D HA 0.210 4.856 4.640 0.010 0.000 0.221 202 D C -1.567 174.697 176.300 -0.060 0.000 1.123 202 D CA -2.312 51.676 54.000 -0.020 0.000 0.869 202 D CB 1.528 42.351 40.800 0.040 0.000 1.032 202 D HN 0.210 nan 8.370 nan 0.000 0.506 203 P HA -0.156 nan 4.420 nan 0.000 0.218 203 P C 0.956 178.234 177.300 -0.037 0.000 1.148 203 P CA 0.980 64.038 63.100 -0.069 0.000 0.822 203 P CB 0.682 32.340 31.700 -0.071 0.000 0.784 204 E N 0.155 120.344 120.200 -0.019 0.000 2.047 204 E HA -0.081 4.275 4.350 0.010 0.000 0.191 204 E C 2.163 178.758 176.600 -0.009 0.000 0.987 204 E CA 1.263 57.658 56.400 -0.009 0.000 0.799 204 E CB -0.394 29.306 29.700 0.001 0.000 0.752 204 E HN 0.204 nan 8.360 nan 0.000 0.449 205 A N 0.623 123.440 122.820 -0.006 0.000 2.167 205 A HA -0.082 4.244 4.320 0.010 0.000 0.214 205 A C 0.411 177.987 177.584 -0.013 0.000 1.151 205 A CA 0.376 52.410 52.037 -0.005 0.000 0.735 205 A CB -0.186 18.816 19.000 0.004 0.000 0.802 205 A HN 0.281 nan 8.150 nan 0.000 0.467 206 E N -0.052 120.133 120.200 -0.025 0.000 2.389 206 E HA -0.181 4.175 4.350 0.010 0.000 0.243 206 E C -0.020 176.560 176.600 -0.033 0.000 1.154 206 E CA 0.464 56.843 56.400 -0.034 0.000 0.723 206 E CB -2.129 27.555 29.700 -0.027 0.000 1.261 206 E HN 0.842 nan 8.360 nan 0.000 0.390 207 S N -2.075 113.605 115.700 -0.033 0.000 2.638 207 S HA 0.717 5.193 4.470 0.010 0.000 0.274 207 S C 0.185 174.766 174.600 -0.031 0.000 1.157 207 S CA -0.639 57.545 58.200 -0.027 0.000 0.826 207 S CB 1.798 64.993 63.200 -0.008 0.000 1.139 207 S HN 0.537 nan 8.310 nan 0.000 0.474 208 V N 0.064 119.962 119.914 -0.026 0.000 3.319 208 V HA 0.584 4.710 4.120 0.010 0.000 0.303 208 V C 1.386 177.491 176.094 0.019 0.000 1.094 208 V CA 0.253 62.540 62.300 -0.022 0.000 1.106 208 V CB 0.705 32.508 31.823 -0.033 0.000 1.099 208 V HN 1.616 nan 8.190 nan 0.000 0.476 209 V N 0.127 120.070 119.914 0.048 0.000 3.643 209 V HA 0.434 4.560 4.120 0.010 0.000 0.280 209 V C 0.634 176.740 176.094 0.020 0.000 1.351 209 V CA 0.692 63.024 62.300 0.054 0.000 1.073 209 V CB -0.885 31.003 31.823 0.108 0.000 0.863 209 V HN 0.898 nan 8.190 nan 0.000 0.436 210 I N -2.486 118.093 120.570 0.015 0.000 2.569 210 I HA 0.660 4.836 4.170 0.010 0.000 0.296 210 I C 0.993 177.128 176.117 0.030 0.000 1.028 210 I CA -0.954 60.355 61.300 0.015 0.000 1.082 210 I CB 2.266 40.269 38.000 0.006 0.000 1.264 210 I HN -0.039 nan 8.210 nan 0.000 0.429 211 K N 4.537 124.956 120.400 0.032 0.000 2.025 211 K HA 0.202 4.528 4.320 0.010 0.000 0.207 211 K C -1.536 175.091 176.600 0.045 0.000 1.049 211 K CA 0.727 57.035 56.287 0.036 0.000 0.933 211 K CB -0.948 31.570 32.500 0.031 0.000 0.714 211 K HN 0.649 nan 8.250 nan 0.000 0.438 212 P HA 0.006 nan 4.420 nan 0.000 0.272 212 P C -1.149 176.199 177.300 0.079 0.000 1.230 212 P CA 0.330 63.462 63.100 0.053 0.000 0.788 212 P CB 0.617 32.345 31.700 0.047 0.000 0.949 213 K N 0.999 121.442 120.400 0.071 0.000 3.071 213 K HA -0.225 4.101 4.320 0.010 0.000 0.262 213 K C -0.166 176.549 176.600 0.191 0.000 0.977 213 K CA 0.824 57.165 56.287 0.089 0.000 0.721 213 K CB -1.818 30.735 32.500 0.088 0.000 1.293 213 K HN 0.552 nan 8.250 nan 0.000 0.475 214 D N -1.547 118.945 120.400 0.152 0.000 2.882 214 D HA -0.233 4.413 4.640 0.010 0.000 0.229 214 D C 0.991 177.420 176.300 0.215 0.000 1.167 214 D CA 2.030 56.142 54.000 0.188 0.000 0.759 214 D CB -1.306 39.628 40.800 0.223 0.000 1.088 214 D HN 0.868 nan 8.370 nan 0.000 0.425 215 G N -1.242 107.652 108.800 0.156 0.000 2.194 215 G HA2 -0.321 3.645 3.960 0.010 0.000 0.236 215 G HA3 -0.321 3.645 3.960 0.010 0.000 0.236 215 G C 0.191 175.094 174.900 0.005 0.000 0.987 215 G CA -0.011 45.116 45.100 0.046 0.000 0.635 215 G HN 0.323 nan 8.290 nan 0.000 0.520 216 F N 1.886 121.834 119.950 -0.003 0.000 2.472 216 F HA 0.560 5.093 4.527 0.010 0.000 0.364 216 F C 1.147 176.943 175.800 -0.006 0.000 1.090 216 F CA 0.690 58.686 58.000 -0.007 0.000 1.188 216 F CB 1.430 40.425 39.000 -0.008 0.000 1.105 216 F HN 0.330 nan 8.300 nan 0.000 0.536 217 G N 1.266 110.132 108.800 0.111 0.000 2.708 217 G HA2 0.545 4.511 3.960 0.010 0.000 0.289 217 G HA3 0.545 4.511 3.960 0.010 0.000 0.289 217 G C -0.743 174.182 174.900 0.042 0.000 1.416 217 G CA -0.805 44.335 45.100 0.066 0.000 0.829 217 G HN 0.829 nan 8.290 nan 0.000 0.480 218 G N -0.461 108.361 108.800 0.036 0.000 2.406 218 G HA2 0.463 4.429 3.960 0.010 0.000 0.251 218 G HA3 0.463 4.429 3.960 0.010 0.000 0.251 218 G C -0.138 174.766 174.900 0.006 0.000 1.271 218 G CA -0.265 44.856 45.100 0.036 0.000 0.859 218 G HN 0.426 nan 8.290 nan 0.000 0.540 219 I N 1.584 122.158 120.570 0.008 0.000 2.392 219 I HA 0.616 4.792 4.170 0.010 0.000 0.295 219 I C 0.807 176.960 176.117 0.059 0.000 0.985 219 I CA -0.283 61.005 61.300 -0.019 0.000 1.221 219 I CB 0.996 38.934 38.000 -0.103 0.000 1.366 219 I HN 0.594 nan 8.210 nan 0.000 0.467 220 G N 2.225 111.081 108.800 0.093 0.000 2.766 220 G HA2 0.737 4.703 3.960 0.010 0.000 0.288 220 G HA3 0.737 4.703 3.960 0.010 0.000 0.288 220 G C -0.374 174.631 174.900 0.175 0.000 1.408 220 G CA -0.173 45.005 45.100 0.130 0.000 0.852 220 G HN 1.041 nan 8.290 nan 0.000 0.487 221 G N -1.088 107.796 108.800 0.141 0.000 2.512 221 G HA2 0.314 4.280 3.960 0.010 0.000 0.210 221 G HA3 0.314 4.280 3.960 0.010 0.000 0.210 221 G C 1.343 176.304 174.900 0.101 0.000 1.295 221 G CA 1.006 46.170 45.100 0.107 0.000 0.934 221 G HN 2.011 nan 8.290 nan 0.000 0.554 222 A N -1.360 121.467 122.820 0.011 0.000 1.948 222 A HA 0.039 4.365 4.320 0.010 0.000 0.220 222 A C 2.097 179.698 177.584 0.028 0.000 1.177 222 A CA 2.771 54.795 52.037 -0.022 0.000 0.636 222 A CB -0.702 18.226 19.000 -0.119 0.000 0.815 222 A HN 1.117 nan 8.150 nan 0.000 0.449 223 Y N 0.191 120.521 120.300 0.050 0.000 2.193 223 Y HA -0.212 4.344 4.550 0.010 0.000 0.285 223 Y C 2.154 178.104 175.900 0.084 0.000 1.166 223 Y CA 1.664 59.801 58.100 0.062 0.000 1.181 223 Y CB -0.461 38.034 38.460 0.059 0.000 0.976 223 Y HN 0.564 nan 8.280 nan 0.000 0.520 224 I N -2.297 118.435 120.570 0.270 0.000 3.883 224 I HA 0.122 4.298 4.170 0.010 0.000 0.326 224 I C 1.973 178.195 176.117 0.176 0.000 1.283 224 I CA 0.403 61.833 61.300 0.216 0.000 1.161 224 I CB -0.160 37.962 38.000 0.203 0.000 1.012 224 I HN -0.035 nan 8.210 nan 0.000 0.421 225 K N 2.136 122.625 120.400 0.149 0.000 2.032 225 K HA -0.085 4.242 4.320 0.010 0.000 0.209 225 K C -0.511 176.136 176.600 0.078 0.000 1.048 225 K CA 2.052 58.411 56.287 0.120 0.000 0.927 225 K CB -0.915 31.643 32.500 0.097 0.000 0.712 225 K HN 0.295 nan 8.250 nan 0.000 0.441 226 P HA -0.127 nan 4.420 nan 0.000 0.216 226 P C 0.833 178.183 177.300 0.084 0.000 1.150 226 P CA 1.568 64.711 63.100 0.071 0.000 0.843 226 P CB 0.028 31.784 31.700 0.093 0.000 0.787 227 T N -1.087 113.545 114.554 0.131 0.000 2.812 227 T HA -0.038 4.318 4.350 0.010 0.000 0.264 227 T C 1.873 176.633 174.700 0.100 0.000 1.042 227 T CA 1.360 63.539 62.100 0.131 0.000 1.140 227 T CB -0.849 68.139 68.868 0.201 0.000 0.870 227 T HN 0.024 nan 8.240 nan 0.000 0.445 228 A N 1.628 124.521 122.820 0.122 0.000 1.858 228 A HA -0.010 4.316 4.320 0.010 0.000 0.216 228 A C 2.293 179.922 177.584 0.074 0.000 1.190 228 A CA 1.274 53.407 52.037 0.161 0.000 0.617 228 A CB -0.976 18.176 19.000 0.253 0.000 0.827 228 A HN 0.457 nan 8.150 nan 0.000 0.443 229 L N -0.750 120.422 121.223 -0.084 0.000 2.042 229 L HA -0.240 4.106 4.340 0.010 0.000 0.210 229 L C 3.095 179.910 176.870 -0.092 0.000 1.076 229 L CA 1.191 55.907 54.840 -0.207 0.000 0.749 229 L CB -0.622 41.304 42.059 -0.221 0.000 0.893 229 L HN 0.460 nan 8.230 nan 0.000 0.432 230 A N -0.103 122.693 122.820 -0.040 0.000 1.933 230 A HA -0.203 4.123 4.320 0.010 0.000 0.218 230 A C 2.110 179.624 177.584 -0.117 0.000 1.175 230 A CA 1.767 53.766 52.037 -0.064 0.000 0.628 230 A CB -0.590 18.412 19.000 0.003 0.000 0.814 230 A HN 0.476 nan 8.150 nan 0.000 0.444 231 N N -0.032 118.697 118.700 0.048 0.000 2.142 231 N HA -0.108 4.638 4.740 0.010 0.000 0.186 231 N C 1.782 177.408 175.510 0.193 0.000 1.023 231 N CA 1.558 54.719 53.050 0.186 0.000 0.852 231 N CB -0.180 38.546 38.487 0.398 0.000 0.998 231 N HN 0.278 nan 8.380 nan 0.000 0.424 232 V N 1.696 121.717 119.914 0.178 0.000 2.261 232 V HA -0.221 3.905 4.120 0.010 0.000 0.246 232 V C 2.526 178.690 176.094 0.117 0.000 1.047 232 V CA 1.544 63.965 62.300 0.202 0.000 1.015 232 V CB -0.422 31.501 31.823 0.167 0.000 0.642 232 V HN 0.195 nan 8.190 nan 0.000 0.446 233 R N 0.918 121.407 120.500 -0.018 0.000 2.073 233 R HA -0.088 4.258 4.340 0.010 0.000 0.234 233 R C 2.166 178.409 176.300 -0.095 0.000 1.134 233 R CA 1.970 58.042 56.100 -0.045 0.000 0.952 233 R CB -1.082 29.157 30.300 -0.102 0.000 0.850 233 R HN 0.451 nan 8.270 nan 0.000 0.433 234 A N -0.710 121.896 122.820 -0.356 0.000 1.933 234 A HA -0.112 4.214 4.320 0.010 0.000 0.218 234 A C 2.029 179.339 177.584 -0.456 0.000 1.175 234 A CA 1.446 53.083 52.037 -0.668 0.000 0.628 234 A CB -0.695 17.255 19.000 -1.750 0.000 0.814 234 A HN 0.371 nan 8.150 nan 0.000 0.444 235 F N -2.204 117.675 119.950 -0.118 0.000 2.293 235 F HA -0.001 4.533 4.527 0.011 0.000 0.297 235 F C 2.090 177.935 175.800 0.075 0.000 1.089 235 F CA 0.719 58.748 58.000 0.050 0.000 1.377 235 F CB -0.839 38.258 39.000 0.161 0.000 1.051 235 F HN 0.422 nan 8.300 nan 0.000 0.511 236 Y N 1.288 121.673 120.300 0.141 0.000 2.207 236 Y HA -0.274 4.281 4.550 0.009 0.000 0.287 236 Y C 2.635 178.554 175.900 0.032 0.000 1.156 236 Y CA 2.087 60.233 58.100 0.077 0.000 1.182 236 Y CB -0.827 37.640 38.460 0.012 0.000 0.979 236 Y HN 0.111 nan 8.280 nan 0.000 0.521 237 T N -2.738 111.803 114.554 -0.022 0.000 3.113 237 T HA 0.097 4.453 4.350 0.010 0.000 0.256 237 T C 1.577 176.219 174.700 -0.096 0.000 1.131 237 T CA 0.669 62.698 62.100 -0.117 0.000 1.074 237 T CB -0.086 68.750 68.868 -0.053 0.000 0.944 237 T HN 0.368 nan 8.240 nan 0.000 0.516 238 R N -0.386 120.094 120.500 -0.034 0.000 2.316 238 R HA 0.452 4.798 4.340 0.010 0.000 0.201 238 R C 0.198 176.520 176.300 0.037 0.000 0.888 238 R CA -0.188 55.913 56.100 0.002 0.000 1.041 238 R CB 0.317 30.636 30.300 0.032 0.000 1.115 238 R HN 0.316 nan 8.270 nan 0.000 0.559 239 L N 3.187 124.451 121.223 0.069 0.000 2.395 239 L HA 0.186 4.532 4.340 0.010 0.000 0.269 239 L C 0.257 177.119 176.870 -0.013 0.000 1.133 239 L CA -0.518 54.359 54.840 0.062 0.000 0.812 239 L CB 0.811 42.935 42.059 0.108 0.000 1.125 239 L HN 0.092 nan 8.230 nan 0.000 0.452 240 K N 2.978 123.368 120.400 -0.017 0.000 2.436 240 K HA 0.110 4.436 4.320 0.010 0.000 0.275 240 K C -1.889 174.690 176.600 -0.035 0.000 0.999 240 K CA -1.175 55.089 56.287 -0.038 0.000 0.980 240 K CB 0.306 32.782 32.500 -0.041 0.000 0.919 240 K HN 0.315 nan 8.250 nan 0.000 0.484 241 P HA -0.194 nan 4.420 nan 0.000 0.220 241 P C 0.261 177.555 177.300 -0.010 0.000 1.144 241 P CA 1.328 64.408 63.100 -0.033 0.000 0.800 241 P CB 0.219 31.896 31.700 -0.038 0.000 0.772 242 E N 0.085 120.273 120.200 -0.020 0.000 2.204 242 E HA -0.039 4.317 4.350 0.010 0.000 0.195 242 E C 0.986 177.579 176.600 -0.011 0.000 0.990 242 E CA 0.596 56.982 56.400 -0.023 0.000 0.821 242 E CB -0.602 29.077 29.700 -0.034 0.000 0.750 242 E HN 0.403 nan 8.360 nan 0.000 0.477 243 I N 1.976 122.553 120.570 0.012 0.000 2.301 243 I HA 0.080 4.256 4.170 0.010 0.000 0.292 243 I C 0.416 176.593 176.117 0.100 0.000 1.046 243 I CA -0.352 60.977 61.300 0.047 0.000 1.282 243 I CB 0.767 38.795 38.000 0.047 0.000 1.409 243 I HN -0.019 nan 8.210 nan 0.000 0.484 244 Q N 5.571 125.441 119.800 0.117 0.000 2.237 244 Q HA 0.625 4.971 4.340 0.010 0.000 0.219 244 Q C -0.686 175.532 176.000 0.363 0.000 0.999 244 Q CA -0.613 55.317 55.803 0.213 0.000 0.959 244 Q CB 2.074 30.877 28.738 0.108 0.000 1.173 244 Q HN 0.539 nan 8.270 nan 0.000 0.527 245 I N 1.041 121.853 120.570 0.402 0.000 2.545 245 I HA 0.391 4.567 4.170 0.010 0.000 0.292 245 I C -0.763 175.500 176.117 0.243 0.000 1.040 245 I CA -0.608 60.902 61.300 0.351 0.000 1.068 245 I CB 1.731 39.916 38.000 0.308 0.000 1.251 245 I HN 0.379 nan 8.210 nan 0.000 0.424 246 I N 4.352 125.020 120.570 0.164 0.000 2.354 246 I HA 0.415 4.591 4.170 0.010 0.000 0.292 246 I C 0.507 176.632 176.117 0.012 0.000 0.989 246 I CA -0.423 60.834 61.300 -0.072 0.000 1.188 246 I CB 1.766 39.635 38.000 -0.218 0.000 1.342 246 I HN 0.633 nan 8.210 nan 0.000 0.457 247 G N 3.921 112.686 108.800 -0.058 0.000 2.335 247 G HA2 0.607 4.574 3.960 0.010 0.000 0.316 247 G HA3 0.607 4.574 3.960 0.010 0.000 0.316 247 G C -0.617 174.135 174.900 -0.247 0.000 1.129 247 G CA -0.136 44.942 45.100 -0.037 0.000 0.899 247 G HN 0.521 nan 8.290 nan 0.000 0.448 248 T N 0.084 114.577 114.554 -0.102 0.000 2.881 248 T HA 0.767 5.123 4.350 0.010 0.000 0.290 248 T C -0.024 174.697 174.700 0.036 0.000 1.000 248 T CA 0.152 62.199 62.100 -0.088 0.000 0.978 248 T CB 1.853 70.719 68.868 -0.005 0.000 0.997 248 T HN 1.654 nan 8.240 nan 0.000 0.443 249 G N 0.522 109.348 108.800 0.042 0.000 2.952 249 G HA2 0.449 4.415 3.960 0.010 0.000 0.431 249 G HA3 0.449 4.415 3.960 0.010 0.000 0.431 249 G C 0.551 175.587 174.900 0.227 0.000 1.325 249 G CA -0.011 45.186 45.100 0.162 0.000 1.146 249 G HN 1.505 nan 8.290 nan 0.000 0.581 250 G N 0.328 109.222 108.800 0.157 0.000 2.168 250 G HA2 -0.221 3.745 3.960 0.010 0.000 0.257 250 G HA3 -0.221 3.745 3.960 0.010 0.000 0.257 250 G C 0.541 175.525 174.900 0.140 0.000 0.997 250 G CA 0.615 45.801 45.100 0.144 0.000 0.708 250 G HN 1.493 nan 8.290 nan 0.000 0.520 251 I N 0.296 120.935 120.570 0.116 0.000 2.337 251 I HA 0.338 4.515 4.170 0.010 0.000 0.291 251 I C 1.152 177.300 176.117 0.050 0.000 1.046 251 I CA 0.326 61.690 61.300 0.107 0.000 1.324 251 I CB 1.295 39.343 38.000 0.079 0.000 1.409 251 I HN 0.343 nan 8.210 nan 0.000 0.494 252 E N 3.770 123.996 120.200 0.044 0.000 2.576 252 E HA 0.050 4.406 4.350 0.010 0.000 0.214 252 E C 0.083 176.670 176.600 -0.022 0.000 0.859 252 E CA 0.150 56.545 56.400 -0.008 0.000 1.399 252 E CB 0.832 30.530 29.700 -0.004 0.000 1.374 252 E HN 0.720 nan 8.360 nan 0.000 0.718 253 T N -3.762 110.803 114.554 0.019 0.000 2.907 253 T HA 0.519 4.875 4.350 0.010 0.000 0.290 253 T C 1.157 175.897 174.700 0.066 0.000 1.066 253 T CA -0.280 61.828 62.100 0.014 0.000 1.012 253 T CB 1.265 70.144 68.868 0.018 0.000 1.184 253 T HN -0.035 nan 8.240 nan 0.000 0.522 254 G N -0.576 108.260 108.800 0.059 0.000 2.432 254 G HA2 -0.183 3.783 3.960 0.010 0.000 0.219 254 G HA3 -0.183 3.783 3.960 0.010 0.000 0.219 254 G C 1.236 176.246 174.900 0.183 0.000 1.135 254 G CA 0.993 46.173 45.100 0.134 0.000 0.767 254 G HN 0.839 nan 8.290 nan 0.000 0.550 255 Q N 0.226 120.097 119.800 0.119 0.000 2.084 255 Q HA -0.140 4.206 4.340 0.010 0.000 0.202 255 Q C 1.930 178.064 176.000 0.222 0.000 0.978 255 Q CA 1.594 57.485 55.803 0.146 0.000 0.844 255 Q CB -0.123 28.657 28.738 0.070 0.000 0.898 255 Q HN 0.379 nan 8.270 nan 0.000 0.426 256 D N 0.207 120.716 120.400 0.182 0.000 2.149 256 D HA -0.157 4.489 4.640 0.010 0.000 0.198 256 D C 1.704 178.182 176.300 0.297 0.000 0.990 256 D CA 1.299 55.425 54.000 0.210 0.000 0.839 256 D CB -0.190 40.719 40.800 0.182 0.000 0.948 256 D HN 0.388 nan 8.370 nan 0.000 0.460 257 A N 0.762 123.768 122.820 0.310 0.000 1.877 257 A HA -0.177 4.149 4.320 0.010 0.000 0.216 257 A C 2.110 179.886 177.584 0.321 0.000 1.186 257 A CA 1.032 53.275 52.037 0.342 0.000 0.620 257 A CB -1.059 18.235 19.000 0.489 0.000 0.822 257 A HN 0.227 nan 8.150 nan 0.000 0.443 258 F N 1.093 121.154 119.950 0.185 0.000 2.126 258 F HA -0.193 4.339 4.527 0.008 0.000 0.299 258 F C 2.162 178.045 175.800 0.138 0.000 1.096 258 F CA 2.273 60.360 58.000 0.146 0.000 1.255 258 F CB -0.326 38.686 39.000 0.021 0.000 0.997 258 F HN 0.390 nan 8.300 nan 0.000 0.479 259 E N -1.122 119.145 120.200 0.112 0.000 2.077 259 E HA -0.239 4.117 4.350 0.010 0.000 0.193 259 E C 2.212 178.755 176.600 -0.096 0.000 0.989 259 E CA 1.345 57.722 56.400 -0.038 0.000 0.800 259 E CB -0.415 29.298 29.700 0.022 0.000 0.746 259 E HN 0.553 nan 8.360 nan 0.000 0.452 260 H N 0.379 119.434 119.070 -0.025 0.000 2.353 260 H HA -0.075 4.488 4.556 0.012 0.000 0.300 260 H C 2.331 177.591 175.328 -0.114 0.000 1.090 260 H CA 1.107 57.127 56.048 -0.047 0.000 1.327 260 H CB 0.021 29.780 29.762 -0.006 0.000 1.383 260 H HN 0.153 nan 8.280 nan 0.000 0.508 261 L N 0.020 121.262 121.223 0.033 0.000 2.056 261 L HA -0.184 4.162 4.340 0.010 0.000 0.207 261 L C 2.611 179.338 176.870 -0.237 0.000 1.078 261 L CA 0.437 55.254 54.840 -0.040 0.000 0.749 261 L CB -0.343 41.773 42.059 0.096 0.000 0.901 261 L HN 0.135 nan 8.230 nan 0.000 0.433 262 L N -0.572 120.502 121.223 -0.248 0.000 2.127 262 L HA -0.229 4.117 4.340 0.010 0.000 0.211 262 L C 2.404 179.058 176.870 -0.360 0.000 1.089 262 L CA 1.628 56.287 54.840 -0.302 0.000 0.757 262 L CB -0.479 41.347 42.059 -0.389 0.000 0.899 262 L HN 0.306 nan 8.230 nan 0.000 0.434 263 C N -0.572 118.530 119.300 -0.331 0.000 2.468 263 C HA 0.350 4.817 4.460 0.010 0.000 0.277 263 C C 1.870 176.484 174.990 -0.626 0.000 1.400 263 C CA 0.597 59.408 59.018 -0.345 0.000 1.770 263 C CB -1.110 26.497 27.740 -0.221 0.000 1.905 263 C HN 0.840 nan 8.230 nan 0.000 0.519 264 G N -0.877 107.460 108.800 -0.772 0.000 2.273 264 G HA2 0.148 4.114 3.960 0.010 0.000 0.162 264 G HA3 0.148 4.114 3.960 0.010 0.000 0.162 264 G C 0.049 174.749 174.900 -0.334 0.000 1.006 264 G CA 0.029 44.388 45.100 -1.234 0.000 0.704 264 G HN 0.735 nan 8.290 nan 0.000 0.487 265 A N 0.097 122.861 122.820 -0.093 0.000 2.407 265 A HA 0.731 5.057 4.320 0.010 0.000 0.248 265 A C 1.291 178.976 177.584 0.168 0.000 1.082 265 A CA 1.416 53.508 52.037 0.092 0.000 0.785 265 A CB 0.611 19.657 19.000 0.076 0.000 1.020 265 A HN 0.482 nan 8.150 nan 0.000 0.489 266 T N 1.494 116.115 114.554 0.112 0.000 3.044 266 T HA 0.191 4.547 4.350 0.010 0.000 0.237 266 T C 0.716 175.286 174.700 -0.217 0.000 1.001 266 T CA 0.433 62.534 62.100 0.001 0.000 1.160 266 T CB -0.072 68.902 68.868 0.176 0.000 0.889 266 T HN 0.559 nan 8.240 nan 0.000 0.442 267 M N 1.450 120.806 119.600 -0.407 0.000 2.528 267 M HA 0.555 5.041 4.480 0.010 0.000 0.318 267 M C -0.974 175.054 176.300 -0.453 0.000 1.195 267 M CA -0.802 54.123 55.300 -0.626 0.000 1.000 267 M CB 1.289 33.227 32.600 -1.104 0.000 1.615 267 M HN 0.097 nan 8.290 nan 0.000 0.469 268 L N 1.487 122.443 121.223 -0.444 0.000 2.385 268 L HA 0.496 4.843 4.340 0.010 0.000 0.273 268 L C -0.535 176.221 176.870 -0.191 0.000 0.990 268 L CA -0.629 54.022 54.840 -0.316 0.000 0.821 268 L CB 2.202 44.067 42.059 -0.323 0.000 1.279 268 L HN 0.606 nan 8.230 nan 0.000 0.412 269 Q N 3.575 123.284 119.800 -0.152 0.000 2.337 269 Q HA 0.635 4.981 4.340 0.010 0.000 0.266 269 Q C -1.127 174.876 176.000 0.005 0.000 1.023 269 Q CA -0.594 55.175 55.803 -0.057 0.000 0.829 269 Q CB 3.275 31.955 28.738 -0.096 0.000 1.306 269 Q HN 0.511 nan 8.270 nan 0.000 0.449 270 I N 1.373 121.985 120.570 0.070 0.000 2.362 270 I HA 0.350 4.526 4.170 0.010 0.000 0.289 270 I C 0.620 176.755 176.117 0.030 0.000 0.994 270 I CA -0.277 61.038 61.300 0.026 0.000 1.158 270 I CB 1.588 39.554 38.000 -0.057 0.000 1.315 270 I HN 0.833 nan 8.210 nan 0.000 0.451 271 G N 2.911 111.734 108.800 0.038 0.000 2.534 271 G HA2 -0.009 3.957 3.960 0.010 0.000 0.224 271 G HA3 -0.009 3.957 3.960 0.010 0.000 0.224 271 G C 1.095 176.047 174.900 0.087 0.000 1.822 271 G CA 0.442 45.583 45.100 0.068 0.000 0.805 271 G HN 0.459 nan 8.290 nan 0.000 0.649 272 T N 2.179 116.791 114.554 0.097 0.000 2.653 272 T HA -0.169 4.187 4.350 0.010 0.000 0.268 272 T C 2.673 177.431 174.700 0.097 0.000 1.035 272 T CA 2.194 64.365 62.100 0.119 0.000 1.154 272 T CB -0.526 68.402 68.868 0.100 0.000 0.862 272 T HN 0.404 nan 8.240 nan 0.000 0.441 273 A N 0.856 123.697 122.820 0.034 0.000 1.972 273 A HA 0.012 4.338 4.320 0.010 0.000 0.219 273 A C 2.238 179.790 177.584 -0.054 0.000 1.169 273 A CA 1.315 53.343 52.037 -0.015 0.000 0.635 273 A CB -0.654 18.312 19.000 -0.056 0.000 0.810 273 A HN 0.438 nan 8.150 nan 0.000 0.446 274 L N -1.200 119.978 121.223 -0.074 0.000 2.109 274 L HA -0.112 4.234 4.340 0.010 0.000 0.207 274 L C 2.284 179.136 176.870 -0.029 0.000 1.086 274 L CA 2.377 57.135 54.840 -0.136 0.000 0.760 274 L CB -0.765 41.203 42.059 -0.151 0.000 0.910 274 L HN 0.583 nan 8.230 nan 0.000 0.437 275 H N 0.304 119.349 119.070 -0.041 0.000 2.387 275 H HA -0.133 4.430 4.556 0.010 0.000 0.299 275 H C 1.935 177.245 175.328 -0.030 0.000 1.090 275 H CA 1.904 57.925 56.048 -0.046 0.000 1.332 275 H CB 0.361 30.065 29.762 -0.097 0.000 1.386 275 H HN 0.418 nan 8.280 nan 0.000 0.516 276 K N -0.040 120.463 120.400 0.172 0.000 2.116 276 K HA -0.068 4.259 4.320 0.010 0.000 0.203 276 K C 2.105 178.718 176.600 0.022 0.000 1.052 276 K CA 1.067 57.422 56.287 0.113 0.000 0.952 276 K CB 0.260 32.809 32.500 0.082 0.000 0.729 276 K HN 0.310 nan 8.250 nan 0.000 0.446 277 E N -0.261 119.921 120.200 -0.030 0.000 2.340 277 E HA 0.061 4.417 4.350 0.010 0.000 0.198 277 E C 0.168 176.712 176.600 -0.092 0.000 0.961 277 E CA 0.348 56.707 56.400 -0.069 0.000 0.905 277 E CB 0.645 30.280 29.700 -0.107 0.000 0.884 277 E HN 0.305 nan 8.360 nan 0.000 0.491 278 G N 0.579 109.308 108.800 -0.118 0.000 2.712 278 G HA2 -0.178 3.788 3.960 0.010 0.000 0.683 278 G HA3 -0.178 3.788 3.960 0.010 0.000 0.683 278 G C -2.221 172.540 174.900 -0.232 0.000 1.320 278 G CA -0.422 44.588 45.100 -0.150 0.000 0.847 278 G HN 0.007 nan 8.290 nan 0.000 0.553 279 P HA 0.017 nan 4.420 nan 0.000 0.223 279 P C 1.992 179.290 177.300 -0.004 0.000 1.144 279 P CA 2.293 65.339 63.100 -0.091 0.000 0.783 279 P CB 0.005 31.643 31.700 -0.105 0.000 0.771 280 A N -0.602 122.175 122.820 -0.073 0.000 2.125 280 A HA -0.164 4.162 4.320 0.010 0.000 0.219 280 A C 2.076 179.591 177.584 -0.114 0.000 1.156 280 A CA 0.804 52.808 52.037 -0.055 0.000 0.671 280 A CB -1.576 17.390 19.000 -0.056 0.000 0.794 280 A HN 0.222 nan 8.150 nan 0.000 0.459 281 I N -1.435 118.989 120.570 -0.242 0.000 2.264 281 I HA -0.271 3.905 4.170 0.010 0.000 0.248 281 I C 1.973 177.853 176.117 -0.395 0.000 1.111 281 I CA 1.566 62.656 61.300 -0.351 0.000 1.382 281 I CB -0.150 37.564 38.000 -0.477 0.000 1.060 281 I HN 0.362 nan 8.210 nan 0.000 0.418 282 F N 1.194 121.032 119.950 -0.186 0.000 2.126 282 F HA -0.266 4.279 4.527 0.031 0.000 0.299 282 F C 2.228 177.901 175.800 -0.211 0.000 1.096 282 F CA 1.989 59.847 58.000 -0.237 0.000 1.255 282 F CB -0.974 37.943 39.000 -0.138 0.000 0.997 282 F HN 0.221 nan 8.300 nan 0.000 0.479 283 D N -0.067 120.354 120.400 0.036 0.000 2.117 283 D HA -0.184 4.462 4.640 0.010 0.000 0.197 283 D C 2.402 178.672 176.300 -0.050 0.000 0.987 283 D CA 1.239 55.241 54.000 0.003 0.000 0.829 283 D CB -0.098 40.707 40.800 0.008 0.000 0.961 283 D HN 0.115 nan 8.370 nan 0.000 0.460 284 R N 0.022 120.468 120.500 -0.090 0.000 2.066 284 R HA -0.060 4.287 4.340 0.010 0.000 0.232 284 R C 2.526 178.752 176.300 -0.123 0.000 1.131 284 R CA 1.202 57.245 56.100 -0.096 0.000 0.955 284 R CB -0.512 29.725 30.300 -0.106 0.000 0.851 284 R HN 0.323 nan 8.270 nan 0.000 0.432 285 I N 0.538 120.976 120.570 -0.220 0.000 2.394 285 I HA -0.208 3.968 4.170 0.010 0.000 0.251 285 I C 1.900 177.874 176.117 -0.239 0.000 1.136 285 I CA 1.008 62.140 61.300 -0.279 0.000 1.425 285 I CB 0.092 37.807 38.000 -0.475 0.000 1.079 285 I HN 0.307 nan 8.210 nan 0.000 0.425 286 I N 0.689 121.124 120.570 -0.226 0.000 2.252 286 I HA -0.305 3.871 4.170 0.010 0.000 0.245 286 I C 2.366 178.518 176.117 0.058 0.000 1.102 286 I CA 1.371 62.674 61.300 0.005 0.000 1.385 286 I CB -0.266 37.770 38.000 0.059 0.000 1.064 286 I HN 0.127 nan 8.210 nan 0.000 0.414 287 K N 0.519 120.925 120.400 0.010 0.000 2.097 287 K HA -0.182 4.144 4.320 0.010 0.000 0.206 287 K C 1.963 178.575 176.600 0.021 0.000 1.049 287 K CA 1.366 57.664 56.287 0.020 0.000 0.933 287 K CB -0.107 32.393 32.500 0.001 0.000 0.717 287 K HN 0.377 nan 8.250 nan 0.000 0.442 288 E N 0.723 120.926 120.200 0.005 0.000 2.072 288 E HA -0.186 4.170 4.350 0.010 0.000 0.191 288 E C 1.969 178.595 176.600 0.043 0.000 0.985 288 E CA 0.760 57.165 56.400 0.008 0.000 0.801 288 E CB -0.059 29.637 29.700 -0.007 0.000 0.750 288 E HN 0.085 nan 8.360 nan 0.000 0.452 289 L N 1.745 123.034 121.223 0.111 0.000 2.083 289 L HA -0.165 4.181 4.340 0.010 0.000 0.209 289 L C 1.831 178.787 176.870 0.144 0.000 1.083 289 L CA 1.810 56.760 54.840 0.185 0.000 0.752 289 L CB -0.234 42.041 42.059 0.359 0.000 0.899 289 L HN 0.032 nan 8.230 nan 0.000 0.433 290 E N -0.699 119.580 120.200 0.132 0.000 2.153 290 E HA -0.218 4.138 4.350 0.010 0.000 0.194 290 E C 2.036 178.669 176.600 0.055 0.000 0.988 290 E CA 1.198 57.665 56.400 0.112 0.000 0.811 290 E CB -0.043 29.718 29.700 0.102 0.000 0.746 290 E HN 0.613 nan 8.360 nan 0.000 0.466 291 E N 0.537 120.750 120.200 0.022 0.000 2.072 291 E HA -0.166 4.190 4.350 0.010 0.000 0.191 291 E C 2.169 178.732 176.600 -0.062 0.000 0.985 291 E CA 0.693 57.083 56.400 -0.017 0.000 0.801 291 E CB -0.023 29.662 29.700 -0.025 0.000 0.750 291 E HN 0.268 nan 8.360 nan 0.000 0.452 292 I N 0.734 121.247 120.570 -0.094 0.000 2.127 292 I HA -0.337 3.839 4.170 0.010 0.000 0.241 292 I C 2.570 178.555 176.117 -0.220 0.000 1.075 292 I CA 1.246 62.411 61.300 -0.225 0.000 1.334 292 I CB -0.221 37.569 38.000 -0.350 0.000 1.040 292 I HN 0.172 nan 8.210 nan 0.000 0.405 293 M N 0.082 119.636 119.600 -0.076 0.000 2.108 293 M HA -0.218 4.268 4.480 0.010 0.000 0.261 293 M C 2.031 178.337 176.300 0.011 0.000 1.066 293 M CA 1.672 57.010 55.300 0.064 0.000 1.107 293 M CB -0.560 32.187 32.600 0.245 0.000 1.356 293 M HN 0.266 nan 8.290 nan 0.000 0.406 294 N N 0.326 119.024 118.700 -0.003 0.000 2.084 294 N HA -0.159 4.587 4.740 0.010 0.000 0.190 294 N C 1.658 177.123 175.510 -0.075 0.000 1.030 294 N CA 1.362 54.402 53.050 -0.017 0.000 0.849 294 N CB -0.382 38.101 38.487 -0.006 0.000 1.012 294 N HN 0.506 nan 8.380 nan 0.000 0.423 295 Q N 0.468 120.202 119.800 -0.110 0.000 2.170 295 Q HA -0.046 4.300 4.340 0.010 0.000 0.203 295 Q C 1.337 177.221 176.000 -0.194 0.000 0.976 295 Q CA 1.120 56.842 55.803 -0.135 0.000 0.858 295 Q CB -0.017 28.638 28.738 -0.139 0.000 0.907 295 Q HN 0.335 nan 8.270 nan 0.000 0.433 296 K N -0.818 119.407 120.400 -0.291 0.000 2.426 296 K HA 0.080 4.406 4.320 0.010 0.000 0.193 296 K C 0.731 177.020 176.600 -0.518 0.000 1.028 296 K CA 0.464 56.463 56.287 -0.480 0.000 1.047 296 K CB 0.586 32.627 32.500 -0.765 0.000 0.821 296 K HN 0.316 nan 8.250 nan 0.000 0.513 297 G N 1.178 109.814 108.800 -0.273 0.000 2.160 297 G HA2 -0.254 3.712 3.960 0.010 0.000 0.244 297 G HA3 -0.254 3.712 3.960 0.010 0.000 0.244 297 G C -0.625 174.272 174.900 -0.004 0.000 1.022 297 G CA -0.188 44.834 45.100 -0.129 0.000 0.741 297 G HN 0.149 nan 8.290 nan 0.000 0.508 298 Y N -0.060 120.289 120.300 0.082 0.000 2.323 298 Y HA 0.518 5.074 4.550 0.010 0.000 0.331 298 Y C 1.462 177.453 175.900 0.152 0.000 1.092 298 Y CA -0.950 57.247 58.100 0.162 0.000 1.150 298 Y CB 1.423 40.042 38.460 0.264 0.000 1.200 298 Y HN 0.256 nan 8.280 nan 0.000 0.472 299 Q N 1.210 121.199 119.800 0.315 0.000 2.317 299 Q HA 0.175 4.521 4.340 0.010 0.000 0.220 299 Q C -0.130 175.974 176.000 0.174 0.000 0.873 299 Q CA 0.169 56.092 55.803 0.201 0.000 0.936 299 Q CB 0.828 29.649 28.738 0.139 0.000 1.105 299 Q HN 0.647 nan 8.270 nan 0.000 0.520 300 S N -1.652 114.156 115.700 0.180 0.000 2.570 300 S HA 0.363 4.839 4.470 0.010 0.000 0.270 300 S C 0.394 175.005 174.600 0.019 0.000 1.149 300 S CA -0.736 57.522 58.200 0.095 0.000 0.837 300 S CB 0.669 63.891 63.200 0.036 0.000 1.124 300 S HN 0.137 nan 8.310 nan 0.000 0.465 301 I N 1.526 122.037 120.570 -0.098 0.000 2.423 301 I HA -0.123 4.053 4.170 0.010 0.000 0.254 301 I C 2.744 178.479 176.117 -0.636 0.000 1.151 301 I CA 1.496 62.516 61.300 -0.467 0.000 1.421 301 I CB -0.626 37.182 38.000 -0.320 0.000 1.079 301 I HN 0.864 nan 8.210 nan 0.000 0.431 302 A N 0.403 123.035 122.820 -0.313 0.000 2.070 302 A HA -0.217 4.109 4.320 0.010 0.000 0.220 302 A C 1.812 179.268 177.584 -0.212 0.000 1.159 302 A CA 1.712 53.614 52.037 -0.225 0.000 0.656 302 A CB -0.456 18.475 19.000 -0.115 0.000 0.800 302 A HN 0.334 nan 8.150 nan 0.000 0.453 303 D N -0.706 119.561 120.400 -0.222 0.000 2.178 303 D HA -0.113 4.533 4.640 0.010 0.000 0.201 303 D C 1.162 177.319 176.300 -0.238 0.000 0.980 303 D CA 1.769 55.676 54.000 -0.156 0.000 0.842 303 D CB -0.206 40.544 40.800 -0.082 0.000 0.948 303 D HN 0.767 nan 8.370 nan 0.000 0.472 304 F N -2.386 117.320 119.950 -0.407 0.000 2.856 304 F HA 0.237 4.770 4.527 0.010 0.000 0.338 304 F C 0.481 176.148 175.800 -0.222 0.000 1.100 304 F CA -0.787 57.002 58.000 -0.352 0.000 1.150 304 F CB -0.838 37.852 39.000 -0.516 0.000 1.101 304 F HN -0.170 nan 8.300 nan 0.000 0.548 305 H N 2.409 121.054 119.070 -0.708 0.000 3.125 305 H HA 0.233 4.797 4.556 0.013 0.000 0.310 305 H C 1.439 176.593 175.328 -0.291 0.000 0.980 305 H CA 1.672 57.415 56.048 -0.508 0.000 1.422 305 H CB 0.687 30.184 29.762 -0.441 0.000 1.432 305 H HN 0.726 nan 8.280 nan 0.000 0.577 306 G N 4.881 113.115 108.800 -0.943 0.000 2.175 306 G HA2 -0.327 3.639 3.960 0.010 0.000 0.265 306 G HA3 -0.327 3.639 3.960 0.010 0.000 0.265 306 G C 0.787 175.499 174.900 -0.313 0.000 0.979 306 G CA 0.677 45.254 45.100 -0.873 0.000 0.663 306 G HN 0.684 nan 8.290 nan 0.000 0.533 307 K N -0.255 120.027 120.400 -0.196 0.000 2.708 307 K HA 0.348 4.674 4.320 0.010 0.000 0.219 307 K C 0.675 177.252 176.600 -0.037 0.000 1.068 307 K CA -0.615 55.638 56.287 -0.056 0.000 1.212 307 K CB 0.259 32.761 32.500 0.003 0.000 0.978 307 K HN 0.328 nan 8.250 nan 0.000 0.475 308 L N 1.859 123.032 121.223 -0.084 0.000 2.513 308 L HA 0.015 4.361 4.340 0.010 0.000 0.272 308 L C -0.338 176.523 176.870 -0.015 0.000 1.187 308 L CA 0.590 55.395 54.840 -0.058 0.000 0.895 308 L CB 0.200 42.203 42.059 -0.093 0.000 1.147 308 L HN 0.009 nan 8.230 nan 0.000 0.483 309 K N 3.451 123.855 120.400 0.006 0.000 2.143 309 K HA 0.399 4.725 4.320 0.010 0.000 0.272 309 K C -0.023 176.583 176.600 0.009 0.000 1.001 309 K CA -0.551 55.746 56.287 0.017 0.000 0.915 309 K CB 1.137 33.656 32.500 0.031 0.000 1.047 309 K HN 0.697 nan 8.250 nan 0.000 0.458 310 S N 1.732 117.437 115.700 0.009 0.000 2.669 310 S HA 0.398 4.874 4.470 0.010 0.000 0.270 310 S C 0.281 174.886 174.600 0.009 0.000 1.225 310 S CA -0.774 57.429 58.200 0.005 0.000 0.991 310 S CB 0.601 63.802 63.200 0.002 0.000 0.987 310 S HN 0.334 nan 8.310 nan 0.000 0.552 311 L N 0.000 121.228 121.223 0.008 0.000 2.949 311 L HA 0.000 4.346 4.340 0.010 0.000 0.249 311 L CA 0.000 54.846 54.840 0.009 0.000 0.813 311 L CB 0.000 42.064 42.059 0.009 0.000 0.961 311 L HN 0.000 nan 8.230 nan 0.000 0.502