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 1tpz_1_A DATA FIRST_RESID 14 DATA SEQUENCE NDLPSSFTGY FKKFNTGRKI ISQEILNLIE LRMRKGNIQL TNSAISDALK DATA SEQUENCE EIDSSVLNVA VTGETGSGKS SFINTLRGIG NEEEGAAKTG VVEVTMERHP DATA SEQUENCE YKHPNIPNVV FWDLPGIGST NFPPDTYLEK MKFYEYDFFI IISATRFKKN DATA SEQUENCE DIDIAKAISM MKKEFYFVRT KVDSDITNEA DXXXXXXXKE KVLQDIRLNC DATA SEQUENCE VNTFRENGIA EPPIFLLSNK NVCHYDFPVL MDKLISDLPI YKRHNFMVSL DATA SEQUENCE PNITDSVIEK KRQFLKQRIW LEGFAADLVN IIPSLTFLLD SDLETLKKSM DATA SEQUENCE KFYRTVFGVD ETSLQRLARD WEIEVDQVEA MIKSPAVFKP TDEETIQERL DATA SEQUENCE SRYIQEFCLA NGYLLPKNSF LKEIFYLKYY FLDMVTEDAK TLLKEICLKL DATA SEQUENCE GR 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 14 N HA 0.000 nan 4.740 nan 0.000 0.220 14 N C 0.000 175.564 175.510 0.091 0.000 1.280 14 N CA 0.000 53.097 53.050 0.079 0.000 0.885 14 N CB 0.000 38.523 38.487 0.060 0.000 1.341 15 D N 0.486 120.943 120.400 0.094 0.000 2.411 15 D HA 0.171 4.812 4.640 0.002 0.000 0.251 15 D C 1.628 178.013 176.300 0.141 0.000 1.201 15 D CA -0.506 53.552 54.000 0.097 0.000 0.996 15 D CB 1.132 41.980 40.800 0.081 0.000 1.101 15 D HN -0.113 nan 8.370 nan 0.000 0.504 16 L N -0.182 121.126 121.223 0.140 0.000 2.012 16 L HA -0.137 4.204 4.340 0.002 0.000 0.210 16 L C -0.565 176.469 176.870 0.273 0.000 1.073 16 L CA 1.610 56.575 54.840 0.207 0.000 0.748 16 L CB -1.473 40.678 42.059 0.154 0.000 0.891 16 L HN 0.363 nan 8.230 nan 0.000 0.431 17 P HA -0.126 nan 4.420 nan 0.000 0.215 17 P C 1.738 179.193 177.300 0.259 0.000 1.153 17 P CA 1.407 64.636 63.100 0.215 0.000 0.853 17 P CB 0.099 31.881 31.700 0.137 0.000 0.788 18 S N -0.540 115.282 115.700 0.203 0.000 2.402 18 S HA -0.118 4.353 4.470 0.002 0.000 0.229 18 S C 2.039 176.777 174.600 0.230 0.000 1.021 18 S CA 1.596 59.906 58.200 0.183 0.000 0.974 18 S CB -0.936 62.342 63.200 0.130 0.000 0.800 18 S HN 0.310 nan 8.310 nan 0.000 0.484 19 S N 1.232 117.108 115.700 0.294 0.000 2.387 19 S HA -0.056 4.416 4.470 0.002 0.000 0.226 19 S C 1.643 176.573 174.600 0.549 0.000 1.026 19 S CA 0.623 59.053 58.200 0.384 0.000 0.972 19 S CB -0.709 62.745 63.200 0.423 0.000 0.814 19 S HN 0.479 nan 8.310 nan 0.000 0.477 20 F N 4.081 124.238 119.950 0.345 0.000 2.075 20 F HA -0.115 4.413 4.527 0.002 0.000 0.297 20 F C 2.716 178.800 175.800 0.474 0.000 1.113 20 F CA 2.204 60.317 58.000 0.189 0.000 1.218 20 F CB -1.166 37.638 39.000 -0.327 0.000 0.984 20 F HN 0.392 nan 8.300 nan 0.000 0.472 21 T N -2.206 112.438 114.554 0.151 0.000 2.904 21 T HA 0.037 4.388 4.350 0.002 0.000 0.267 21 T C 2.316 177.132 174.700 0.194 0.000 1.059 21 T CA 0.855 63.018 62.100 0.106 0.000 1.137 21 T CB -1.502 67.439 68.868 0.122 0.000 0.879 21 T HN 0.325 nan 8.240 nan 0.000 0.467 22 G N -0.127 108.770 108.800 0.160 0.000 2.462 22 G HA2 -0.222 3.739 3.960 0.002 0.000 0.220 22 G HA3 -0.222 3.739 3.960 0.002 0.000 0.220 22 G C 1.278 176.166 174.900 -0.020 0.000 1.121 22 G CA 0.733 45.880 45.100 0.079 0.000 0.758 22 G HN 0.609 nan 8.290 nan 0.000 0.559 23 Y N 0.677 120.843 120.300 -0.224 0.000 2.224 23 Y HA -0.057 4.495 4.550 0.002 0.000 0.289 23 Y C 2.016 177.580 175.900 -0.560 0.000 1.146 23 Y CA 1.357 59.073 58.100 -0.639 0.000 1.182 23 Y CB -0.148 37.431 38.460 -1.468 0.000 0.983 23 Y HN 0.185 nan 8.280 nan 0.000 0.524 24 F N 0.261 120.159 119.950 -0.087 0.000 2.699 24 F HA -0.011 4.517 4.527 0.002 0.000 0.298 24 F C 1.876 177.628 175.800 -0.081 0.000 1.154 24 F CA 0.809 58.853 58.000 0.072 0.000 1.457 24 F CB -0.337 38.693 39.000 0.050 0.000 1.106 24 F HN -0.065 nan 8.300 nan 0.000 0.585 25 K N 0.513 120.862 120.400 -0.084 0.000 2.362 25 K HA -0.096 4.225 4.320 0.002 0.000 0.200 25 K C 1.538 177.943 176.600 -0.324 0.000 1.046 25 K CA 0.731 56.935 56.287 -0.138 0.000 0.952 25 K CB -0.120 32.309 32.500 -0.118 0.000 0.753 25 K HN 0.285 nan 8.250 nan 0.000 0.466 26 K N 0.189 120.178 120.400 -0.685 0.000 2.486 26 K HA 0.023 4.344 4.320 0.002 0.000 0.194 26 K C -0.185 175.807 176.600 -1.013 0.000 1.033 26 K CA 0.489 56.206 56.287 -0.949 0.000 1.004 26 K CB 0.168 31.858 32.500 -1.351 0.000 0.798 26 K HN 0.012 nan 8.250 nan 0.000 0.495 27 F N 1.768 121.608 119.950 -0.183 0.000 2.482 27 F HA 0.191 4.719 4.527 0.003 0.000 0.331 27 F C 0.351 176.101 175.800 -0.082 0.000 1.115 27 F CA -1.835 56.083 58.000 -0.137 0.000 0.955 27 F CB 0.752 39.655 39.000 -0.163 0.000 1.136 27 F HN -0.038 nan 8.300 nan 0.000 0.452 28 N N -0.345 118.406 118.700 0.084 0.000 2.381 28 N HA 0.127 4.869 4.740 0.002 0.000 0.254 28 N C 0.762 176.314 175.510 0.070 0.000 1.264 28 N CA -0.328 52.754 53.050 0.053 0.000 0.942 28 N CB 0.180 38.689 38.487 0.037 0.000 1.190 28 N HN 0.584 nan 8.380 nan 0.000 0.495 29 T N -0.621 113.966 114.554 0.056 0.000 2.751 29 T HA -0.144 4.208 4.350 0.002 0.000 0.268 29 T C 1.576 176.320 174.700 0.073 0.000 1.045 29 T CA 1.878 64.013 62.100 0.058 0.000 1.142 29 T CB -0.905 67.993 68.868 0.049 0.000 0.851 29 T HN 0.803 nan 8.240 nan 0.000 0.474 30 G N 0.448 109.300 108.800 0.085 0.000 2.712 30 G HA2 -0.064 3.898 3.960 0.002 0.000 0.212 30 G HA3 -0.064 3.898 3.960 0.002 0.000 0.212 30 G C 1.456 176.455 174.900 0.166 0.000 1.142 30 G CA -0.129 45.044 45.100 0.122 0.000 0.789 30 G HN 0.320 nan 8.290 nan 0.000 0.535 31 R N 0.197 120.740 120.500 0.071 0.000 2.472 31 R HA 0.185 4.526 4.340 0.002 0.000 0.279 31 R C 0.025 176.014 176.300 -0.518 0.000 0.953 31 R CA -0.204 55.813 56.100 -0.138 0.000 1.088 31 R CB 0.332 30.608 30.300 -0.041 0.000 1.197 31 R HN 0.139 nan 8.270 nan 0.000 0.536 32 K N 1.375 121.671 120.400 -0.173 0.000 2.350 32 K HA 0.091 4.412 4.320 0.002 0.000 0.279 32 K C 1.065 177.592 176.600 -0.121 0.000 1.027 32 K CA -0.022 56.191 56.287 -0.124 0.000 0.969 32 K CB 1.495 34.001 32.500 0.010 0.000 0.954 32 K HN 0.052 nan 8.250 nan 0.000 0.474 33 I N 2.518 123.037 120.570 -0.084 0.000 3.603 33 I HA 0.131 4.303 4.170 0.002 0.000 0.297 33 I C 0.232 176.432 176.117 0.139 0.000 1.269 33 I CA 0.236 61.612 61.300 0.127 0.000 1.361 33 I CB 0.456 38.565 38.000 0.182 0.000 1.063 33 I HN 0.489 nan 8.210 nan 0.000 0.448 34 I N -0.095 120.497 120.570 0.037 0.000 2.752 34 I HA 0.241 4.412 4.170 0.002 0.000 0.295 34 I C -0.043 176.040 176.117 -0.056 0.000 1.219 34 I CA -0.681 60.614 61.300 -0.009 0.000 1.030 34 I CB 2.122 40.062 38.000 -0.099 0.000 1.259 34 I HN 0.017 nan 8.210 nan 0.000 0.423 35 S N 4.481 120.175 115.700 -0.010 0.000 2.584 35 S HA 0.063 4.534 4.470 0.002 0.000 0.270 35 S C 0.687 175.253 174.600 -0.057 0.000 1.346 35 S CA -0.045 58.149 58.200 -0.010 0.000 1.018 35 S CB 1.560 64.775 63.200 0.026 0.000 0.899 35 S HN 0.790 nan 8.310 nan 0.000 0.542 36 Q N 0.720 120.499 119.800 -0.035 0.000 2.167 36 Q HA -0.102 4.240 4.340 0.002 0.000 0.202 36 Q C 2.019 178.004 176.000 -0.025 0.000 0.970 36 Q CA 2.111 57.890 55.803 -0.040 0.000 0.855 36 Q CB -0.383 28.348 28.738 -0.011 0.000 0.911 36 Q HN 0.956 nan 8.270 nan 0.000 0.438 37 E N -0.727 119.469 120.200 -0.008 0.000 2.072 37 E HA -0.166 4.186 4.350 0.002 0.000 0.191 37 E C 1.478 178.077 176.600 -0.001 0.000 0.985 37 E CA 1.156 57.557 56.400 0.002 0.000 0.801 37 E CB -0.012 29.695 29.700 0.011 0.000 0.750 37 E HN 0.358 nan 8.360 nan 0.000 0.452 38 I N 1.179 121.743 120.570 -0.010 0.000 2.353 38 I HA -0.213 3.959 4.170 0.002 0.000 0.248 38 I C 2.446 178.559 176.117 -0.007 0.000 1.119 38 I CA 0.907 62.203 61.300 -0.007 0.000 1.417 38 I CB -1.045 36.949 38.000 -0.009 0.000 1.078 38 I HN 0.277 nan 8.210 nan 0.000 0.421 39 L N 0.556 121.746 121.223 -0.054 0.000 2.017 39 L HA -0.240 4.102 4.340 0.002 0.000 0.208 39 L C 2.301 179.195 176.870 0.040 0.000 1.073 39 L CA 1.320 56.129 54.840 -0.051 0.000 0.745 39 L CB -0.667 41.265 42.059 -0.211 0.000 0.894 39 L HN 0.262 nan 8.230 nan 0.000 0.432 40 N N 0.043 118.754 118.700 0.018 0.000 2.166 40 N HA -0.188 4.553 4.740 0.002 0.000 0.186 40 N C 1.693 177.228 175.510 0.042 0.000 1.019 40 N CA 1.063 54.135 53.050 0.036 0.000 0.856 40 N CB -0.391 38.109 38.487 0.022 0.000 0.993 40 N HN 0.154 nan 8.380 nan 0.000 0.426 41 L N 0.975 122.216 121.223 0.030 0.000 2.093 41 L HA 0.044 4.385 4.340 0.002 0.000 0.208 41 L C 1.825 178.711 176.870 0.028 0.000 1.085 41 L CA 1.262 56.116 54.840 0.024 0.000 0.755 41 L CB -0.430 41.637 42.059 0.014 0.000 0.904 41 L HN 0.112 nan 8.230 nan 0.000 0.435 42 I N -0.574 120.024 120.570 0.047 0.000 2.252 42 I HA -0.263 3.909 4.170 0.002 0.000 0.245 42 I C 2.506 178.646 176.117 0.037 0.000 1.102 42 I CA 1.558 62.878 61.300 0.033 0.000 1.385 42 I CB -0.395 37.660 38.000 0.091 0.000 1.064 42 I HN 0.408 nan 8.210 nan 0.000 0.414 43 E N 1.318 121.584 120.200 0.110 0.000 2.110 43 E HA -0.210 4.141 4.350 0.002 0.000 0.193 43 E C 2.384 179.021 176.600 0.062 0.000 0.988 43 E CA 0.958 57.428 56.400 0.116 0.000 0.804 43 E CB 0.057 29.846 29.700 0.147 0.000 0.745 43 E HN 0.446 nan 8.360 nan 0.000 0.458 44 L N 0.204 121.454 121.223 0.045 0.000 2.017 44 L HA -0.183 4.158 4.340 0.002 0.000 0.208 44 L C 2.743 179.624 176.870 0.018 0.000 1.073 44 L CA 1.315 56.173 54.840 0.030 0.000 0.745 44 L CB -0.294 41.779 42.059 0.023 0.000 0.894 44 L HN 0.106 nan 8.230 nan 0.000 0.432 45 R N -0.668 119.836 120.500 0.007 0.000 2.120 45 R HA -0.144 4.198 4.340 0.002 0.000 0.234 45 R C 2.268 178.561 176.300 -0.011 0.000 1.123 45 R CA 1.300 57.395 56.100 -0.007 0.000 0.975 45 R CB -0.281 30.008 30.300 -0.019 0.000 0.866 45 R HN 0.381 nan 8.270 nan 0.000 0.446 46 M N -0.165 119.428 119.600 -0.012 0.000 2.099 46 M HA -0.141 4.340 4.480 0.002 0.000 0.262 46 M C 2.203 178.510 176.300 0.012 0.000 1.067 46 M CA 1.709 57.004 55.300 -0.010 0.000 1.124 46 M CB -0.209 32.386 32.600 -0.007 0.000 1.353 46 M HN 0.053 nan 8.290 nan 0.000 0.410 47 R N 0.281 120.796 120.500 0.025 0.000 2.115 47 R HA -0.089 4.252 4.340 0.002 0.000 0.230 47 R C 1.849 178.159 176.300 0.018 0.000 1.111 47 R CA 1.024 57.141 56.100 0.028 0.000 0.976 47 R CB -0.180 30.142 30.300 0.036 0.000 0.870 47 R HN 0.366 nan 8.270 nan 0.000 0.445 48 K N -0.634 119.773 120.400 0.012 0.000 2.432 48 K HA 0.051 4.372 4.320 0.002 0.000 0.196 48 K C 0.950 177.552 176.600 0.003 0.000 1.038 48 K CA 0.616 56.908 56.287 0.008 0.000 0.986 48 K CB 0.486 32.989 32.500 0.005 0.000 0.782 48 K HN 0.364 nan 8.250 nan 0.000 0.485 49 G N 1.905 110.706 108.800 0.001 0.000 2.143 49 G HA2 -0.218 3.744 3.960 0.002 0.000 0.249 49 G HA3 -0.218 3.744 3.960 0.002 0.000 0.249 49 G C -0.461 174.434 174.900 -0.009 0.000 0.981 49 G CA -0.217 44.882 45.100 -0.003 0.000 0.665 49 G HN 0.281 nan 8.290 nan 0.000 0.528 50 N N 0.885 119.578 118.700 -0.011 0.000 2.671 50 N HA 0.271 5.013 4.740 0.002 0.000 0.274 50 N C 1.725 177.221 175.510 -0.023 0.000 1.188 50 N CA 0.035 53.076 53.050 -0.015 0.000 1.065 50 N CB 0.340 38.819 38.487 -0.014 0.000 1.415 50 N HN 0.399 nan 8.380 nan 0.000 0.511 51 I N 0.864 121.420 120.570 -0.023 0.000 2.286 51 I HA -0.354 3.817 4.170 0.002 0.000 0.248 51 I C 1.736 177.833 176.117 -0.034 0.000 1.115 51 I CA 1.258 62.540 61.300 -0.031 0.000 1.392 51 I CB 0.107 38.091 38.000 -0.027 0.000 1.065 51 I HN 0.278 nan 8.210 nan 0.000 0.418 52 Q N 1.011 120.795 119.800 -0.027 0.000 1.993 52 Q HA -0.134 4.207 4.340 0.002 0.000 0.202 52 Q C 2.194 178.177 176.000 -0.029 0.000 0.984 52 Q CA 1.540 57.327 55.803 -0.025 0.000 0.837 52 Q CB -0.783 27.943 28.738 -0.020 0.000 0.902 52 Q HN 0.434 nan 8.270 nan 0.000 0.423 53 L N 0.297 121.505 121.223 -0.026 0.000 2.131 53 L HA -0.187 4.154 4.340 0.002 0.000 0.210 53 L C 2.194 179.042 176.870 -0.037 0.000 1.092 53 L CA 1.377 56.201 54.840 -0.027 0.000 0.759 53 L CB -0.721 41.325 42.059 -0.020 0.000 0.903 53 L HN 0.335 nan 8.230 nan 0.000 0.435 54 T N -0.711 113.814 114.554 -0.048 0.000 2.701 54 T HA -0.183 4.168 4.350 0.002 0.000 0.263 54 T C 1.838 176.486 174.700 -0.085 0.000 1.040 54 T CA 1.533 63.587 62.100 -0.076 0.000 1.147 54 T CB -0.282 68.533 68.868 -0.088 0.000 0.865 54 T HN 0.320 nan 8.240 nan 0.000 0.426 55 N N 0.734 119.392 118.700 -0.069 0.000 2.244 55 N HA -0.089 4.652 4.740 0.002 0.000 0.183 55 N C 2.121 177.604 175.510 -0.045 0.000 1.016 55 N CA 1.327 54.340 53.050 -0.062 0.000 0.866 55 N CB -0.246 38.211 38.487 -0.050 0.000 0.980 55 N HN 0.294 nan 8.380 nan 0.000 0.430 56 S N -0.028 115.650 115.700 -0.038 0.000 2.368 56 S HA -0.003 4.468 4.470 0.002 0.000 0.224 56 S C 2.014 176.599 174.600 -0.026 0.000 1.029 56 S CA 1.269 59.452 58.200 -0.028 0.000 0.988 56 S CB -0.305 62.880 63.200 -0.025 0.000 0.838 56 S HN 0.454 nan 8.310 nan 0.000 0.462 57 A N 1.288 124.090 122.820 -0.030 0.000 1.898 57 A HA 0.094 4.416 4.320 0.002 0.000 0.216 57 A C 2.126 179.704 177.584 -0.011 0.000 1.181 57 A CA 1.308 53.332 52.037 -0.021 0.000 0.620 57 A CB -0.682 18.305 19.000 -0.022 0.000 0.819 57 A HN 0.623 nan 8.150 nan 0.000 0.442 58 I N -0.912 119.643 120.570 -0.025 0.000 2.202 58 I HA -0.198 3.973 4.170 0.002 0.000 0.242 58 I C 2.829 178.954 176.117 0.013 0.000 1.091 58 I CA 1.511 62.812 61.300 0.003 0.000 1.368 58 I CB -0.343 37.634 38.000 -0.040 0.000 1.058 58 I HN 0.404 nan 8.210 nan 0.000 0.410 59 S N 0.529 116.225 115.700 -0.006 0.000 2.383 59 S HA -0.221 4.250 4.470 0.002 0.000 0.229 59 S C 1.714 176.312 174.600 -0.002 0.000 1.030 59 S CA 1.787 59.985 58.200 -0.003 0.000 1.002 59 S CB -0.307 62.886 63.200 -0.012 0.000 0.829 59 S HN 0.362 nan 8.310 nan 0.000 0.467 60 D N 1.233 121.628 120.400 -0.008 0.000 2.117 60 D HA 0.031 4.673 4.640 0.002 0.000 0.198 60 D C 2.294 178.589 176.300 -0.010 0.000 0.982 60 D CA 1.231 55.222 54.000 -0.015 0.000 0.828 60 D CB -0.672 40.114 40.800 -0.022 0.000 0.967 60 D HN 0.491 nan 8.370 nan 0.000 0.464 61 A N 1.049 123.873 122.820 0.006 0.000 1.883 61 A HA -0.160 4.161 4.320 0.002 0.000 0.217 61 A C 2.422 180.030 177.584 0.039 0.000 1.186 61 A CA 1.043 53.095 52.037 0.025 0.000 0.624 61 A CB -0.876 18.151 19.000 0.046 0.000 0.822 61 A HN 0.200 nan 8.150 nan 0.000 0.444 62 L N -0.904 120.342 121.223 0.037 0.000 2.046 62 L HA -0.207 4.134 4.340 0.002 0.000 0.208 62 L C 2.638 179.518 176.870 0.016 0.000 1.077 62 L CA 1.759 56.617 54.840 0.030 0.000 0.747 62 L CB -0.394 41.680 42.059 0.026 0.000 0.896 62 L HN 0.387 nan 8.230 nan 0.000 0.432 63 K N -0.271 120.133 120.400 0.007 0.000 2.097 63 K HA -0.249 4.072 4.320 0.002 0.000 0.206 63 K C 2.006 178.611 176.600 0.009 0.000 1.049 63 K CA 1.536 57.824 56.287 0.002 0.000 0.933 63 K CB -0.104 32.390 32.500 -0.009 0.000 0.717 63 K HN 0.315 nan 8.250 nan 0.000 0.442 64 E N 1.045 121.243 120.200 -0.003 0.000 2.106 64 E HA -0.160 4.191 4.350 0.002 0.000 0.192 64 E C 1.928 178.602 176.600 0.123 0.000 0.984 64 E CA 0.802 57.188 56.400 -0.024 0.000 0.806 64 E CB 0.058 29.680 29.700 -0.132 0.000 0.750 64 E HN 0.244 nan 8.360 nan 0.000 0.458 65 I N 1.371 122.021 120.570 0.134 0.000 2.202 65 I HA -0.239 3.932 4.170 0.002 0.000 0.242 65 I C 1.875 178.074 176.117 0.138 0.000 1.091 65 I CA 1.094 62.505 61.300 0.183 0.000 1.368 65 I CB -0.170 37.888 38.000 0.096 0.000 1.058 65 I HN 0.073 nan 8.210 nan 0.000 0.410 66 D N 0.371 120.806 120.400 0.059 0.000 2.144 66 D HA -0.138 4.503 4.640 0.002 0.000 0.200 66 D C 2.268 178.614 176.300 0.076 0.000 0.978 66 D CA 1.793 55.820 54.000 0.044 0.000 0.833 66 D CB -0.198 40.600 40.800 -0.002 0.000 0.961 66 D HN 0.339 nan 8.370 nan 0.000 0.470 67 S N -0.555 115.193 115.700 0.080 0.000 2.603 67 S HA 0.021 4.493 4.470 0.002 0.000 0.220 67 S C 1.034 175.708 174.600 0.123 0.000 0.967 67 S CA -0.312 57.935 58.200 0.079 0.000 0.920 67 S CB 0.006 63.235 63.200 0.048 0.000 0.773 67 S HN -0.006 nan 8.310 nan 0.000 0.529 68 S N 1.486 117.301 115.700 0.191 0.000 2.546 68 S HA 0.294 4.765 4.470 0.002 0.000 0.290 68 S C -0.300 174.383 174.600 0.138 0.000 1.262 68 S CA -0.363 57.982 58.200 0.242 0.000 1.083 68 S CB 0.049 63.419 63.200 0.283 0.000 0.859 68 S HN 0.312 nan 8.310 nan 0.000 0.495 69 V N 6.750 126.729 119.914 0.109 0.000 2.459 69 V HA 0.533 4.654 4.120 0.002 0.000 0.295 69 V C -0.173 175.924 176.094 0.005 0.000 1.029 69 V CA -0.837 61.498 62.300 0.058 0.000 0.874 69 V CB 1.569 33.427 31.823 0.058 0.000 0.985 69 V HN 0.810 nan 8.190 nan 0.000 0.438 70 L N 5.375 126.566 121.223 -0.053 0.000 2.322 70 L HA 0.613 4.954 4.340 0.002 0.000 0.281 70 L C -0.322 176.425 176.870 -0.206 0.000 1.014 70 L CA 0.137 54.867 54.840 -0.183 0.000 0.815 70 L CB 1.569 43.438 42.059 -0.316 0.000 1.247 70 L HN 0.582 nan 8.230 nan 0.000 0.421 71 N N 4.504 123.081 118.700 -0.205 0.000 2.483 71 N HA 0.370 5.111 4.740 0.002 0.000 0.267 71 N C -1.414 173.945 175.510 -0.252 0.000 0.998 71 N CA -0.318 52.708 53.050 -0.040 0.000 0.918 71 N CB 2.326 40.889 38.487 0.127 0.000 1.215 71 N HN 0.286 nan 8.380 nan 0.000 0.500 72 V N 1.365 121.041 119.914 -0.396 0.000 2.394 72 V HA 0.549 4.670 4.120 0.002 0.000 0.282 72 V C 0.334 176.216 176.094 -0.354 0.000 1.031 72 V CA -0.901 61.009 62.300 -0.650 0.000 0.881 72 V CB 1.314 32.646 31.823 -0.818 0.000 0.982 72 V HN 0.668 nan 8.190 nan 0.000 0.451 73 A N 5.033 127.415 122.820 -0.729 0.000 2.260 73 A HA 0.731 5.053 4.320 0.002 0.000 0.308 73 A C -0.509 176.943 177.584 -0.221 0.000 1.254 73 A CA -0.403 51.103 52.037 -0.884 0.000 0.874 73 A CB 0.788 18.652 19.000 -1.894 0.000 1.153 73 A HN 0.690 nan 8.150 nan 0.000 0.527 74 V N 3.026 122.950 119.914 0.018 0.000 2.334 74 V HA 0.584 4.705 4.120 0.002 0.000 0.281 74 V C 0.445 176.634 176.094 0.158 0.000 1.016 74 V CA -0.173 62.209 62.300 0.138 0.000 0.832 74 V CB 1.058 33.021 31.823 0.235 0.000 0.999 74 V HN 1.002 nan 8.190 nan 0.000 0.439 75 T N 2.917 117.580 114.554 0.182 0.000 2.888 75 T HA 0.941 5.293 4.350 0.002 0.000 0.288 75 T C -0.239 174.554 174.700 0.156 0.000 1.063 75 T CA 0.249 62.480 62.100 0.218 0.000 1.010 75 T CB 1.912 70.977 68.868 0.328 0.000 1.214 75 T HN 1.460 nan 8.240 nan 0.000 0.533 76 G N 1.407 110.283 108.800 0.126 0.000 2.333 76 G HA2 0.296 4.258 3.960 0.002 0.000 0.330 76 G HA3 0.296 4.258 3.960 0.002 0.000 0.330 76 G C -1.460 173.463 174.900 0.038 0.000 1.465 76 G CA -0.853 44.292 45.100 0.075 0.000 0.996 76 G HN 0.677 nan 8.290 nan 0.000 0.655 77 E N 0.413 120.614 120.200 0.001 0.000 2.422 77 E HA 0.338 4.690 4.350 0.002 0.000 0.260 77 E C 0.924 177.523 176.600 -0.001 0.000 1.108 77 E CA 0.086 56.478 56.400 -0.013 0.000 0.943 77 E CB 0.253 29.932 29.700 -0.035 0.000 0.961 77 E HN 0.516 nan 8.360 nan 0.000 0.443 78 T N 1.007 115.561 114.554 0.001 0.000 2.933 78 T HA 0.250 4.602 4.350 0.002 0.000 0.306 78 T C 1.238 175.935 174.700 -0.005 0.000 1.045 78 T CA 1.096 63.200 62.100 0.007 0.000 1.143 78 T CB 0.202 69.072 68.868 0.005 0.000 1.003 78 T HN 0.673 nan 8.240 nan 0.000 0.540 79 G N 2.378 111.177 108.800 -0.001 0.000 2.199 79 G HA2 -0.325 3.636 3.960 0.002 0.000 0.254 79 G HA3 -0.325 3.636 3.960 0.002 0.000 0.254 79 G C 1.377 176.268 174.900 -0.015 0.000 0.982 79 G CA 0.529 45.623 45.100 -0.009 0.000 0.632 79 G HN 0.680 nan 8.290 nan 0.000 0.529 80 S N -0.330 115.361 115.700 -0.015 0.000 2.368 80 S HA 0.304 4.775 4.470 0.002 0.000 0.225 80 S C 2.082 176.678 174.600 -0.006 0.000 1.030 80 S CA 2.148 60.331 58.200 -0.029 0.000 0.999 80 S CB -0.184 62.999 63.200 -0.029 0.000 0.844 80 S HN 2.229 nan 8.310 nan 0.000 0.459 81 G N 0.372 109.185 108.800 0.021 0.000 2.161 81 G HA2 -0.112 3.849 3.960 0.002 0.000 0.140 81 G HA3 -0.112 3.849 3.960 0.002 0.000 0.140 81 G C 0.554 175.511 174.900 0.095 0.000 1.040 81 G CA 0.109 45.241 45.100 0.054 0.000 0.735 81 G HN 0.343 nan 8.290 nan 0.000 0.496 82 K N 0.648 121.092 120.400 0.074 0.000 1.991 82 K HA -0.069 4.252 4.320 0.002 0.000 0.212 82 K C 2.594 179.258 176.600 0.107 0.000 1.049 82 K CA 1.846 58.197 56.287 0.106 0.000 0.932 82 K CB -0.281 32.278 32.500 0.099 0.000 0.717 82 K HN 0.255 nan 8.250 nan 0.000 0.441 83 S N 0.881 116.595 115.700 0.025 0.000 2.370 83 S HA -0.126 4.346 4.470 0.002 0.000 0.226 83 S C 2.159 176.703 174.600 -0.095 0.000 1.033 83 S CA 1.481 59.629 58.200 -0.086 0.000 1.011 83 S CB -0.193 62.939 63.200 -0.113 0.000 0.852 83 S HN 0.230 nan 8.310 nan 0.000 0.457 84 S N 1.098 116.787 115.700 -0.018 0.000 2.356 84 S HA -0.049 4.423 4.470 0.002 0.000 0.223 84 S C 1.524 176.134 174.600 0.017 0.000 1.032 84 S CA 1.058 59.250 58.200 -0.014 0.000 1.005 84 S CB -0.485 62.735 63.200 0.033 0.000 0.867 84 S HN 0.554 nan 8.310 nan 0.000 0.449 85 F N 2.401 122.334 119.950 -0.028 0.000 2.091 85 F HA -0.148 4.380 4.527 0.002 0.000 0.299 85 F C 1.906 177.633 175.800 -0.122 0.000 1.103 85 F CA 1.324 59.335 58.000 0.019 0.000 1.228 85 F CB -0.397 38.630 39.000 0.046 0.000 0.984 85 F HN 0.116 nan 8.300 nan 0.000 0.477 86 I N 0.345 120.864 120.570 -0.084 0.000 2.208 86 I HA -0.374 3.797 4.170 0.002 0.000 0.245 86 I C 1.934 177.743 176.117 -0.513 0.000 1.097 86 I CA 2.004 63.060 61.300 -0.407 0.000 1.363 86 I CB -0.735 37.128 38.000 -0.227 0.000 1.051 86 I HN 0.299 nan 8.210 nan 0.000 0.413 87 N N -0.121 118.362 118.700 -0.361 0.000 2.106 87 N HA -0.145 4.596 4.740 0.002 0.000 0.188 87 N C 1.721 177.024 175.510 -0.345 0.000 1.029 87 N CA 1.694 54.546 53.050 -0.329 0.000 0.848 87 N CB -0.173 38.166 38.487 -0.246 0.000 1.007 87 N HN 0.210 nan 8.380 nan 0.000 0.423 88 T N 1.691 116.050 114.554 -0.325 0.000 2.699 88 T HA -0.088 4.264 4.350 0.002 0.000 0.268 88 T C 1.748 176.164 174.700 -0.473 0.000 1.036 88 T CA 0.730 62.616 62.100 -0.357 0.000 1.147 88 T CB -0.148 68.560 68.868 -0.267 0.000 0.862 88 T HN 0.120 nan 8.240 nan 0.000 0.446 89 L N 0.679 121.546 121.223 -0.593 0.000 2.201 89 L HA 0.049 4.390 4.340 0.002 0.000 0.212 89 L C 2.118 178.793 176.870 -0.324 0.000 1.105 89 L CA 1.647 56.167 54.840 -0.532 0.000 0.775 89 L CB -0.672 40.930 42.059 -0.762 0.000 0.913 89 L HN 0.280 nan 8.230 nan 0.000 0.440 90 R N -0.794 119.472 120.500 -0.389 0.000 2.334 90 R HA 0.195 4.537 4.340 0.002 0.000 0.216 90 R C 1.054 177.121 176.300 -0.389 0.000 0.905 90 R CA 0.548 56.420 56.100 -0.380 0.000 1.064 90 R CB 0.050 30.092 30.300 -0.430 0.000 1.046 90 R HN 0.319 nan 8.270 nan 0.000 0.508 91 G N 2.492 111.113 108.800 -0.299 0.000 2.323 91 G HA2 -0.266 3.695 3.960 0.002 0.000 0.292 91 G HA3 -0.266 3.695 3.960 0.002 0.000 0.292 91 G C 0.075 174.836 174.900 -0.232 0.000 1.040 91 G CA 0.758 45.709 45.100 -0.248 0.000 0.942 91 G HN 0.482 nan 8.290 nan 0.000 0.506 92 I N -2.993 117.433 120.570 -0.241 0.000 2.828 92 I HA 0.890 5.061 4.170 0.002 0.000 0.302 92 I C 0.553 176.563 176.117 -0.177 0.000 1.101 92 I CA -1.079 60.102 61.300 -0.199 0.000 1.031 92 I CB 2.043 39.922 38.000 -0.201 0.000 1.231 92 I HN 0.202 nan 8.210 nan 0.000 0.427 93 G N 1.793 110.507 108.800 -0.143 0.000 2.476 93 G HA2 0.133 4.095 3.960 0.002 0.000 0.286 93 G HA3 0.133 4.095 3.960 0.002 0.000 0.286 93 G C 0.247 175.077 174.900 -0.116 0.000 1.177 93 G CA -0.699 44.328 45.100 -0.122 0.000 0.870 93 G HN 0.965 nan 8.290 nan 0.000 0.528 94 N N -0.319 118.318 118.700 -0.104 0.000 2.513 94 N HA -0.133 4.608 4.740 0.002 0.000 0.187 94 N C 1.369 176.832 175.510 -0.079 0.000 1.056 94 N CA 0.795 53.786 53.050 -0.098 0.000 0.907 94 N CB 0.174 38.613 38.487 -0.080 0.000 0.954 94 N HN 0.492 nan 8.380 nan 0.000 0.445 95 E N 0.739 120.896 120.200 -0.072 0.000 2.102 95 E HA 0.015 4.366 4.350 0.002 0.000 0.190 95 E C 0.156 176.722 176.600 -0.057 0.000 0.971 95 E CA 0.402 56.767 56.400 -0.057 0.000 0.821 95 E CB -0.209 29.460 29.700 -0.052 0.000 0.777 95 E HN 0.462 nan 8.360 nan 0.000 0.460 96 E N 2.054 122.212 120.200 -0.070 0.000 2.436 96 E HA -0.021 4.331 4.350 0.002 0.000 0.262 96 E C 0.299 176.865 176.600 -0.055 0.000 1.063 96 E CA 0.080 56.440 56.400 -0.067 0.000 0.944 96 E CB 0.301 29.949 29.700 -0.087 0.000 0.950 96 E HN 0.211 nan 8.360 nan 0.000 0.444 97 E N 0.672 120.848 120.200 -0.041 0.000 2.392 97 E HA 0.182 4.533 4.350 0.002 0.000 0.264 97 E C 0.688 177.276 176.600 -0.020 0.000 1.024 97 E CA 0.125 56.512 56.400 -0.021 0.000 0.903 97 E CB 0.587 30.279 29.700 -0.013 0.000 0.963 97 E HN 0.702 nan 8.360 nan 0.000 0.432 98 G N 1.713 110.520 108.800 0.012 0.000 2.195 98 G HA2 -0.290 3.671 3.960 0.002 0.000 0.246 98 G HA3 -0.290 3.671 3.960 0.002 0.000 0.246 98 G C 0.381 175.299 174.900 0.030 0.000 0.984 98 G CA -0.094 45.033 45.100 0.046 0.000 0.633 98 G HN 1.026 nan 8.290 nan 0.000 0.525 99 A N 0.310 123.099 122.820 -0.051 0.000 2.445 99 A HA 0.756 5.077 4.320 0.002 0.000 0.242 99 A C 0.859 178.298 177.584 -0.241 0.000 1.075 99 A CA 1.025 52.968 52.037 -0.156 0.000 0.777 99 A CB 0.557 19.474 19.000 -0.138 0.000 1.013 99 A HN 2.059 nan 8.150 nan 0.000 0.493 100 A N 3.010 125.507 122.820 -0.538 0.000 2.310 100 A HA 0.424 4.745 4.320 0.002 0.000 0.300 100 A C 0.367 177.743 177.584 -0.347 0.000 1.269 100 A CA -0.542 51.014 52.037 -0.800 0.000 0.909 100 A CB -0.258 17.976 19.000 -1.277 0.000 1.144 100 A HN 0.778 nan 8.150 nan 0.000 0.540 101 K N 2.175 122.459 120.400 -0.193 0.000 2.504 101 K HA 0.088 4.410 4.320 0.002 0.000 0.278 101 K C 0.769 177.309 176.600 -0.099 0.000 1.025 101 K CA 0.864 57.085 56.287 -0.110 0.000 1.093 101 K CB 0.142 32.608 32.500 -0.057 0.000 0.873 101 K HN 0.817 nan 8.250 nan 0.000 0.483 102 T N -1.148 113.359 114.554 -0.080 0.000 2.934 102 T HA 0.476 4.828 4.350 0.002 0.000 0.283 102 T C 1.021 175.701 174.700 -0.033 0.000 1.005 102 T CA -0.144 61.922 62.100 -0.056 0.000 1.041 102 T CB 1.667 70.503 68.868 -0.053 0.000 1.042 102 T HN 0.802 nan 8.240 nan 0.000 0.505 103 G N 0.412 109.199 108.800 -0.021 0.000 2.143 103 G HA2 -0.206 3.755 3.960 0.002 0.000 0.248 103 G HA3 -0.206 3.755 3.960 0.002 0.000 0.248 103 G C 0.029 174.924 174.900 -0.008 0.000 0.991 103 G CA -0.080 45.013 45.100 -0.013 0.000 0.689 103 G HN 1.150 nan 8.290 nan 0.000 0.522 104 V N 1.250 121.160 119.914 -0.007 0.000 2.387 104 V HA 0.241 4.363 4.120 0.002 0.000 0.260 104 V C 1.709 177.808 176.094 0.009 0.000 1.054 104 V CA 0.293 62.594 62.300 0.002 0.000 0.967 104 V CB 1.227 33.053 31.823 0.006 0.000 1.036 104 V HN 0.169 nan 8.190 nan 0.000 0.481 105 V N 3.251 123.170 119.914 0.007 0.000 2.725 105 V HA 0.017 4.139 4.120 0.002 0.000 0.247 105 V C 1.050 177.151 176.094 0.012 0.000 1.058 105 V CA 0.476 62.781 62.300 0.007 0.000 1.080 105 V CB -0.281 31.544 31.823 0.002 0.000 0.713 105 V HN 0.853 nan 8.190 nan 0.000 0.465 106 E N 1.036 121.245 120.200 0.015 0.000 2.608 106 E HA 0.023 4.374 4.350 0.002 0.000 0.259 106 E C -0.132 176.483 176.600 0.025 0.000 0.951 106 E CA 0.255 56.667 56.400 0.019 0.000 0.945 106 E CB 0.149 29.864 29.700 0.024 0.000 0.916 106 E HN 0.154 nan 8.360 nan 0.000 0.477 107 V N 3.811 123.737 119.914 0.020 0.000 2.843 107 V HA 0.180 4.302 4.120 0.002 0.000 0.305 107 V C 0.497 176.611 176.094 0.034 0.000 1.065 107 V CA 0.345 62.657 62.300 0.020 0.000 1.116 107 V CB 1.014 32.840 31.823 0.005 0.000 0.968 107 V HN 0.747 nan 8.190 nan 0.000 0.487 108 T N 4.809 119.389 114.554 0.043 0.000 2.894 108 T HA 0.453 4.805 4.350 0.002 0.000 0.309 108 T C 0.102 174.841 174.700 0.065 0.000 1.208 108 T CA -0.670 61.469 62.100 0.065 0.000 1.016 108 T CB 1.755 70.681 68.868 0.096 0.000 1.192 108 T HN 0.453 nan 8.240 nan 0.000 0.491 109 M N 0.661 120.308 119.600 0.078 0.000 2.347 109 M HA 0.304 4.786 4.480 0.002 0.000 0.324 109 M C -0.196 176.191 176.300 0.144 0.000 1.028 109 M CA 0.129 55.483 55.300 0.090 0.000 0.988 109 M CB -0.164 32.487 32.600 0.085 0.000 1.528 109 M HN 0.595 nan 8.290 nan 0.000 0.550 110 E N 2.080 122.364 120.200 0.140 0.000 2.191 110 E HA 0.401 4.753 4.350 0.002 0.000 0.274 110 E C -0.083 176.633 176.600 0.193 0.000 0.948 110 E CA -0.717 55.773 56.400 0.150 0.000 0.802 110 E CB 1.754 31.530 29.700 0.125 0.000 1.137 110 E HN 0.198 nan 8.360 nan 0.000 0.397 111 R N 2.318 122.944 120.500 0.210 0.000 2.490 111 R HA 0.318 4.660 4.340 0.002 0.000 0.278 111 R C -0.508 176.007 176.300 0.357 0.000 1.069 111 R CA -0.428 55.859 56.100 0.313 0.000 1.080 111 R CB 0.799 31.296 30.300 0.329 0.000 1.030 111 R HN 0.558 nan 8.270 nan 0.000 0.491 112 H N 3.216 122.449 119.070 0.271 0.000 2.658 112 H HA 0.406 4.963 4.556 0.002 0.000 0.337 112 H C -2.604 172.575 175.328 -0.248 0.000 1.009 112 H CA -2.241 53.818 56.048 0.018 0.000 1.231 112 H CB 2.509 32.280 29.762 0.016 0.000 1.508 112 H HN 0.547 nan 8.280 nan 0.000 0.517 113 P HA 0.201 nan 4.420 nan 0.000 0.284 113 P C -1.380 175.459 177.300 -0.769 0.000 1.253 113 P CA -0.359 62.090 63.100 -1.085 0.000 0.800 113 P CB 1.200 31.941 31.700 -1.599 0.000 0.961 114 Y N 1.122 121.273 120.300 -0.249 0.000 2.322 114 Y HA 0.335 4.886 4.550 0.001 0.000 0.324 114 Y C 0.755 176.648 175.900 -0.012 0.000 1.027 114 Y CA -0.715 57.350 58.100 -0.059 0.000 1.179 114 Y CB 2.214 40.676 38.460 0.004 0.000 1.136 114 Y HN 0.129 nan 8.280 nan 0.000 0.449 115 K N 1.774 122.228 120.400 0.091 0.000 2.118 115 K HA 0.177 4.498 4.320 0.002 0.000 0.264 115 K C -0.149 176.566 176.600 0.191 0.000 1.000 115 K CA -0.913 55.445 56.287 0.119 0.000 0.929 115 K CB 0.683 33.215 32.500 0.053 0.000 1.021 115 K HN 0.605 nan 8.250 nan 0.000 0.463 116 H N 2.984 122.151 119.070 0.162 0.000 2.886 116 H HA 0.009 4.567 4.556 0.003 0.000 0.329 116 H C -1.886 173.486 175.328 0.073 0.000 1.044 116 H CA -1.450 54.682 56.048 0.139 0.000 1.456 116 H CB 1.132 30.986 29.762 0.154 0.000 1.464 116 H HN 0.340 nan 8.280 nan 0.000 0.573 117 P HA -0.139 nan 4.420 nan 0.000 0.217 117 P C -0.029 177.356 177.300 0.142 0.000 1.148 117 P CA 1.859 64.953 63.100 -0.009 0.000 0.834 117 P CB 0.380 32.001 31.700 -0.132 0.000 0.783 118 N N -2.675 116.252 118.700 0.379 0.000 2.159 118 N HA 0.129 4.871 4.740 0.002 0.000 0.217 118 N C -0.416 175.217 175.510 0.204 0.000 1.223 118 N CA -0.008 53.194 53.050 0.253 0.000 0.896 118 N CB 0.749 39.351 38.487 0.190 0.000 1.064 118 N HN -0.033 nan 8.380 nan 0.000 0.518 119 I N 1.093 121.798 120.570 0.226 0.000 2.698 119 I HA 0.280 4.451 4.170 0.002 0.000 0.276 119 I C -2.035 174.165 176.117 0.139 0.000 1.166 119 I CA -2.044 59.312 61.300 0.094 0.000 1.101 119 I CB 1.415 39.345 38.000 -0.117 0.000 1.305 119 I HN -0.237 nan 8.210 nan 0.000 0.526 120 P HA -0.134 nan 4.420 nan 0.000 0.218 120 P C 1.127 178.473 177.300 0.077 0.000 1.146 120 P CA 1.355 64.509 63.100 0.091 0.000 0.820 120 P CB 0.262 32.003 31.700 0.068 0.000 0.778 121 N N -0.979 117.769 118.700 0.080 0.000 2.550 121 N HA -0.017 4.725 4.740 0.002 0.000 0.186 121 N C 0.002 175.545 175.510 0.055 0.000 1.110 121 N CA 0.609 53.701 53.050 0.070 0.000 0.912 121 N CB 0.113 38.650 38.487 0.084 0.000 0.968 121 N HN 0.107 nan 8.380 nan 0.000 0.448 122 V N 1.919 121.879 119.914 0.077 0.000 2.357 122 V HA 0.307 4.428 4.120 0.002 0.000 0.284 122 V C -0.093 176.013 176.094 0.020 0.000 1.018 122 V CA -0.588 61.741 62.300 0.047 0.000 0.841 122 V CB 1.949 33.890 31.823 0.197 0.000 0.991 122 V HN -0.239 nan 8.190 nan 0.000 0.437 123 V N 5.712 125.547 119.914 -0.133 0.000 2.531 123 V HA 0.537 4.658 4.120 0.002 0.000 0.301 123 V C -0.776 175.153 176.094 -0.274 0.000 1.034 123 V CA -0.609 61.612 62.300 -0.132 0.000 0.865 123 V CB 1.803 33.564 31.823 -0.105 0.000 0.995 123 V HN 0.642 nan 8.190 nan 0.000 0.424 124 F N 2.766 122.685 119.950 -0.053 0.000 2.436 124 F HA 0.573 5.101 4.527 0.002 0.000 0.340 124 F C -0.424 175.354 175.800 -0.037 0.000 1.113 124 F CA -0.380 57.646 58.000 0.044 0.000 1.022 124 F CB 1.534 40.611 39.000 0.129 0.000 1.128 124 F HN 0.429 nan 8.300 nan 0.000 0.466 125 W N 3.155 124.572 121.300 0.194 0.000 2.329 125 W HA 0.272 4.934 4.660 0.003 0.000 0.312 125 W C -0.337 176.290 176.519 0.180 0.000 1.054 125 W CA -0.716 56.727 57.345 0.162 0.000 1.245 125 W CB 0.831 30.319 29.460 0.047 0.000 1.255 125 W HN 0.267 nan 8.180 nan 0.000 0.436 126 D N 4.205 124.886 120.400 0.468 0.000 2.352 126 D HA 0.221 4.862 4.640 0.002 0.000 0.245 126 D C -0.600 175.900 176.300 0.334 0.000 1.224 126 D CA 0.103 54.326 54.000 0.371 0.000 0.879 126 D CB 0.513 41.560 40.800 0.411 0.000 1.057 126 D HN 0.282 nan 8.370 nan 0.000 0.491 127 L N 5.666 127.051 121.223 0.269 0.000 2.309 127 L HA 0.437 4.779 4.340 0.002 0.000 0.282 127 L C -1.893 175.136 176.870 0.266 0.000 1.036 127 L CA -1.929 53.069 54.840 0.263 0.000 0.806 127 L CB 1.704 43.913 42.059 0.250 0.000 1.220 127 L HN 0.198 nan 8.230 nan 0.000 0.429 128 P HA 0.037 nan 4.420 nan 0.000 0.271 128 P C 0.066 177.514 177.300 0.246 0.000 1.216 128 P CA -0.147 63.081 63.100 0.214 0.000 0.776 128 P CB 0.767 32.574 31.700 0.178 0.000 0.881 129 G N 2.771 111.648 108.800 0.129 0.000 2.391 129 G HA2 -0.092 3.870 3.960 0.002 0.000 0.234 129 G HA3 -0.092 3.870 3.960 0.002 0.000 0.234 129 G C 1.095 175.971 174.900 -0.039 0.000 1.284 129 G CA -0.485 44.642 45.100 0.046 0.000 0.873 129 G HN 0.663 nan 8.290 nan 0.000 0.549 130 I N 2.118 122.514 120.570 -0.289 0.000 2.454 130 I HA -0.107 4.064 4.170 0.002 0.000 0.254 130 I C 2.439 178.427 176.117 -0.215 0.000 1.156 130 I CA 1.713 62.706 61.300 -0.512 0.000 1.433 130 I CB -0.090 37.409 38.000 -0.836 0.000 1.082 130 I HN 0.589 nan 8.210 nan 0.000 0.432 131 G N -0.476 108.238 108.800 -0.144 0.000 2.408 131 G HA2 -0.224 3.737 3.960 0.002 0.000 0.217 131 G HA3 -0.224 3.737 3.960 0.002 0.000 0.217 131 G C 1.631 176.483 174.900 -0.081 0.000 1.150 131 G CA 0.813 45.856 45.100 -0.094 0.000 0.776 131 G HN 0.444 nan 8.290 nan 0.000 0.542 132 S N -0.161 115.499 115.700 -0.067 0.000 2.419 132 S HA -0.033 4.438 4.470 0.002 0.000 0.233 132 S C 1.620 176.155 174.600 -0.109 0.000 1.016 132 S CA 1.357 59.523 58.200 -0.057 0.000 0.974 132 S CB -0.272 62.918 63.200 -0.018 0.000 0.786 132 S HN 0.746 nan 8.310 nan 0.000 0.492 133 T N -0.289 114.162 114.554 -0.171 0.000 2.910 133 T HA 0.450 4.801 4.350 0.002 0.000 0.279 133 T C -0.099 174.429 174.700 -0.287 0.000 0.989 133 T CA -0.883 60.986 62.100 -0.385 0.000 0.968 133 T CB 0.841 69.290 68.868 -0.699 0.000 1.135 133 T HN -0.024 nan 8.240 nan 0.000 0.562 134 N N -0.781 117.719 118.700 -0.334 0.000 2.338 134 N HA 0.326 5.068 4.740 0.002 0.000 0.251 134 N C -1.078 174.546 175.510 0.191 0.000 1.199 134 N CA -0.400 52.625 53.050 -0.041 0.000 0.879 134 N CB 0.109 38.606 38.487 0.016 0.000 1.159 134 N HN 0.559 nan 8.380 nan 0.000 0.514 135 F N 1.157 121.166 119.950 0.099 0.000 2.427 135 F HA 0.368 4.896 4.527 0.002 0.000 0.352 135 F C -1.715 174.146 175.800 0.103 0.000 1.100 135 F CA -2.389 55.688 58.000 0.129 0.000 1.191 135 F CB 0.793 39.931 39.000 0.229 0.000 1.128 135 F HN -0.165 nan 8.300 nan 0.000 0.533 136 P HA 0.109 nan 4.420 nan 0.000 0.274 136 P C -2.041 175.362 177.300 0.171 0.000 1.237 136 P CA -0.964 62.227 63.100 0.152 0.000 0.793 136 P CB 0.381 32.142 31.700 0.102 0.000 0.977 137 P HA -0.287 nan 4.420 nan 0.000 0.219 137 P C 0.725 178.110 177.300 0.141 0.000 1.159 137 P CA 1.827 64.985 63.100 0.095 0.000 0.944 137 P CB -0.155 31.555 31.700 0.016 0.000 0.792 138 D N -2.068 118.376 120.400 0.073 0.000 2.144 138 D HA -0.105 4.536 4.640 0.002 0.000 0.199 138 D C 1.897 178.256 176.300 0.099 0.000 0.984 138 D CA 1.396 55.426 54.000 0.050 0.000 0.834 138 D CB -0.814 39.993 40.800 0.012 0.000 0.955 138 D HN 0.163 nan 8.370 nan 0.000 0.465 139 T N -0.583 114.033 114.554 0.102 0.000 2.821 139 T HA -0.170 4.181 4.350 0.002 0.000 0.267 139 T C 1.624 176.375 174.700 0.085 0.000 1.046 139 T CA 0.769 62.892 62.100 0.040 0.000 1.139 139 T CB -0.448 68.403 68.868 -0.028 0.000 0.871 139 T HN 0.227 nan 8.240 nan 0.000 0.454 140 Y N 1.967 122.354 120.300 0.144 0.000 2.128 140 Y HA -0.114 4.438 4.550 0.002 0.000 0.284 140 Y C 1.963 177.998 175.900 0.225 0.000 1.154 140 Y CA 1.189 59.455 58.100 0.277 0.000 1.149 140 Y CB -0.559 38.054 38.460 0.256 0.000 0.976 140 Y HN 0.120 nan 8.280 nan 0.000 0.505 141 L N -0.102 121.250 121.223 0.215 0.000 2.083 141 L HA -0.199 4.142 4.340 0.002 0.000 0.209 141 L C 2.356 179.418 176.870 0.320 0.000 1.083 141 L CA 1.723 56.699 54.840 0.227 0.000 0.752 141 L CB -0.565 41.595 42.059 0.170 0.000 0.899 141 L HN 0.312 nan 8.230 nan 0.000 0.433 142 E N -0.107 120.248 120.200 0.260 0.000 2.047 142 E HA -0.184 4.168 4.350 0.002 0.000 0.191 142 E C 2.190 178.800 176.600 0.017 0.000 0.987 142 E CA 0.782 57.306 56.400 0.206 0.000 0.799 142 E CB 0.069 29.852 29.700 0.139 0.000 0.752 142 E HN 0.273 nan 8.360 nan 0.000 0.449 143 K N 0.225 120.593 120.400 -0.053 0.000 2.097 143 K HA -0.068 4.253 4.320 0.002 0.000 0.206 143 K C 1.748 178.292 176.600 -0.092 0.000 1.049 143 K CA 0.919 57.150 56.287 -0.093 0.000 0.933 143 K CB -0.044 32.392 32.500 -0.107 0.000 0.717 143 K HN 0.194 nan 8.250 nan 0.000 0.442 144 M N 0.723 120.239 119.600 -0.141 0.000 2.561 144 M HA 0.038 4.519 4.480 0.002 0.000 0.238 144 M C -0.273 175.907 176.300 -0.201 0.000 1.131 144 M CA 0.309 55.527 55.300 -0.136 0.000 1.046 144 M CB -0.529 31.954 32.600 -0.194 0.000 1.532 144 M HN 0.061 nan 8.290 nan 0.000 0.497 145 K N 0.585 120.779 120.400 -0.343 0.000 3.244 145 K HA -0.212 4.110 4.320 0.002 0.000 0.270 145 K C 0.581 176.513 176.600 -1.112 0.000 1.016 145 K CA 0.320 56.056 56.287 -0.918 0.000 0.754 145 K CB -2.420 29.477 32.500 -1.006 0.000 1.326 145 K HN 0.428 nan 8.250 nan 0.000 0.465 146 F N -0.533 119.205 119.950 -0.353 0.000 2.184 146 F HA -0.329 4.199 4.527 0.002 0.000 0.301 146 F C 1.859 177.587 175.800 -0.121 0.000 1.076 146 F CA 1.549 59.586 58.000 0.061 0.000 1.295 146 F CB -1.143 38.002 39.000 0.242 0.000 1.026 146 F HN 0.377 nan 8.300 nan 0.000 0.494 147 Y N 0.068 119.854 120.300 -0.856 0.000 2.497 147 Y HA 0.104 4.656 4.550 0.003 0.000 0.292 147 Y C 1.783 177.447 175.900 -0.393 0.000 1.137 147 Y CA 0.729 58.523 58.100 -0.511 0.000 1.285 147 Y CB -1.594 36.454 38.460 -0.686 0.000 0.991 147 Y HN 0.268 nan 8.280 nan 0.000 0.556 148 E N -0.198 119.477 120.200 -0.874 0.000 2.371 148 E HA -0.002 4.349 4.350 0.002 0.000 0.194 148 E C -0.494 175.706 176.600 -0.667 0.000 1.012 148 E CA 0.008 55.948 56.400 -0.766 0.000 0.860 148 E CB -0.045 28.996 29.700 -1.098 0.000 0.811 148 E HN 0.543 nan 8.360 nan 0.000 0.502 149 Y N 0.597 120.705 120.300 -0.319 0.000 2.310 149 Y HA 0.080 4.632 4.550 0.002 0.000 0.326 149 Y C 1.270 177.046 175.900 -0.206 0.000 1.151 149 Y CA -0.939 56.927 58.100 -0.390 0.000 1.195 149 Y CB 0.888 38.881 38.460 -0.779 0.000 1.210 149 Y HN -0.135 nan 8.280 nan 0.000 0.483 150 D N 1.864 122.201 120.400 -0.105 0.000 2.183 150 D HA -0.020 4.621 4.640 0.002 0.000 0.205 150 D C -0.243 176.162 176.300 0.175 0.000 0.962 150 D CA 1.408 55.399 54.000 -0.016 0.000 0.849 150 D CB 0.259 40.981 40.800 -0.131 0.000 0.978 150 D HN 0.419 nan 8.370 nan 0.000 0.488 151 F N -1.609 118.357 119.950 0.028 0.000 2.741 151 F HA 0.557 5.086 4.527 0.003 0.000 0.311 151 F C -1.814 174.004 175.800 0.030 0.000 1.149 151 F CA -1.687 56.419 58.000 0.178 0.000 0.930 151 F CB 0.555 39.714 39.000 0.264 0.000 1.312 151 F HN -0.406 nan 8.300 nan 0.000 0.450 152 F N 2.575 122.812 119.950 0.478 0.000 2.508 152 F HA 0.686 5.215 4.527 0.002 0.000 0.325 152 F C -0.440 175.601 175.800 0.401 0.000 1.090 152 F CA -1.154 57.027 58.000 0.302 0.000 0.945 152 F CB 1.901 41.022 39.000 0.202 0.000 1.156 152 F HN 0.252 nan 8.300 nan 0.000 0.463 153 I N 4.690 125.510 120.570 0.416 0.000 2.355 153 I HA 0.340 4.511 4.170 0.002 0.000 0.288 153 I C -0.326 175.906 176.117 0.191 0.000 0.999 153 I CA -0.591 60.859 61.300 0.251 0.000 1.163 153 I CB 1.234 39.238 38.000 0.005 0.000 1.316 153 I HN 0.476 nan 8.210 nan 0.000 0.454 154 I N 7.461 128.172 120.570 0.235 0.000 2.330 154 I HA 0.383 4.554 4.170 0.002 0.000 0.286 154 I C 0.085 176.430 176.117 0.380 0.000 1.025 154 I CA -0.316 61.166 61.300 0.304 0.000 1.197 154 I CB 0.974 39.184 38.000 0.350 0.000 1.358 154 I HN 0.314 nan 8.210 nan 0.000 0.467 155 I N 4.899 125.586 120.570 0.196 0.000 2.392 155 I HA 0.371 4.542 4.170 0.002 0.000 0.295 155 I C 0.232 176.334 176.117 -0.024 0.000 0.985 155 I CA -0.220 61.133 61.300 0.087 0.000 1.221 155 I CB 1.830 39.808 38.000 -0.037 0.000 1.366 155 I HN 0.465 nan 8.210 nan 0.000 0.467 156 S N 3.479 119.017 115.700 -0.270 0.000 2.575 156 S HA 0.633 5.105 4.470 0.002 0.000 0.278 156 S C 0.182 174.540 174.600 -0.404 0.000 1.139 156 S CA -0.357 57.540 58.200 -0.505 0.000 0.954 156 S CB 1.792 64.255 63.200 -1.229 0.000 1.054 156 S HN 0.707 nan 8.310 nan 0.000 0.483 157 A N 3.207 125.874 122.820 -0.254 0.000 2.275 157 A HA 0.282 4.603 4.320 0.002 0.000 0.212 157 A C 1.410 178.886 177.584 -0.180 0.000 1.201 157 A CA 1.102 53.037 52.037 -0.171 0.000 0.843 157 A CB -0.525 18.414 19.000 -0.101 0.000 0.873 157 A HN 0.929 nan 8.150 nan 0.000 0.492 158 T N -2.035 112.371 114.554 -0.248 0.000 2.709 158 T HA 0.228 4.579 4.350 0.002 0.000 0.174 158 T C 1.077 175.643 174.700 -0.223 0.000 0.774 158 T CA 0.410 62.392 62.100 -0.197 0.000 1.309 158 T CB -0.055 68.718 68.868 -0.158 0.000 2.586 158 T HN 0.316 nan 8.240 nan 0.000 0.401 159 R N 0.611 120.973 120.500 -0.229 0.000 2.592 159 R HA 0.444 4.785 4.340 0.002 0.000 0.439 159 R C -0.952 175.283 176.300 -0.107 0.000 0.995 159 R CA -0.637 55.378 56.100 -0.142 0.000 1.141 159 R CB -0.569 29.673 30.300 -0.097 0.000 1.495 159 R HN 0.442 nan 8.270 nan 0.000 0.579 160 F N 0.853 120.671 119.950 -0.220 0.000 2.183 160 F HA -0.296 4.233 4.527 0.003 0.000 0.318 160 F C -0.065 175.580 175.800 -0.259 0.000 1.197 160 F CA 0.791 58.631 58.000 -0.265 0.000 0.913 160 F CB -0.246 38.437 39.000 -0.528 0.000 4.134 160 F HN 0.125 nan 8.300 nan 0.000 0.138 161 K N 0.263 120.660 120.400 -0.006 0.000 2.469 161 K HA 0.391 4.712 4.320 0.002 0.000 0.268 161 K C 0.365 176.938 176.600 -0.045 0.000 1.027 161 K CA -0.895 55.359 56.287 -0.056 0.000 0.893 161 K CB 2.045 34.513 32.500 -0.053 0.000 1.460 161 K HN 0.510 nan 8.250 nan 0.000 0.449 162 K N 0.798 121.166 120.400 -0.053 0.000 2.074 162 K HA -0.235 4.086 4.320 0.002 0.000 0.209 162 K C 1.256 177.840 176.600 -0.028 0.000 1.048 162 K CA 2.056 58.317 56.287 -0.043 0.000 0.926 162 K CB -0.077 32.398 32.500 -0.041 0.000 0.713 162 K HN 0.369 nan 8.250 nan 0.000 0.444 163 N N 1.486 120.168 118.700 -0.031 0.000 2.069 163 N HA -0.163 4.578 4.740 0.002 0.000 0.191 163 N C 1.236 176.739 175.510 -0.013 0.000 1.031 163 N CA 1.660 54.684 53.050 -0.043 0.000 0.852 163 N CB -0.442 38.005 38.487 -0.066 0.000 1.018 163 N HN 0.318 nan 8.380 nan 0.000 0.423 164 D N 0.471 120.902 120.400 0.051 0.000 2.097 164 D HA -0.085 4.557 4.640 0.002 0.000 0.195 164 D C 2.034 178.441 176.300 0.178 0.000 0.989 164 D CA 0.773 54.875 54.000 0.169 0.000 0.827 164 D CB -0.213 40.795 40.800 0.346 0.000 0.966 164 D HN 0.345 nan 8.370 nan 0.000 0.456 165 I N 1.213 121.845 120.570 0.103 0.000 2.439 165 I HA -0.173 3.999 4.170 0.002 0.000 0.251 165 I C 1.782 177.899 176.117 -0.001 0.000 1.139 165 I CA 0.783 62.131 61.300 0.080 0.000 1.438 165 I CB -0.124 37.894 38.000 0.029 0.000 1.085 165 I HN -0.181 nan 8.210 nan 0.000 0.427 166 D N 1.152 121.540 120.400 -0.020 0.000 2.178 166 D HA -0.092 4.549 4.640 0.002 0.000 0.202 166 D C 2.280 178.534 176.300 -0.076 0.000 0.974 166 D CA 1.273 55.245 54.000 -0.046 0.000 0.841 166 D CB 0.017 40.794 40.800 -0.039 0.000 0.953 166 D HN 0.355 nan 8.370 nan 0.000 0.478 167 I N 1.141 121.667 120.570 -0.074 0.000 2.233 167 I HA -0.204 3.967 4.170 0.002 0.000 0.243 167 I C 2.527 178.503 176.117 -0.234 0.000 1.093 167 I CA 0.820 62.058 61.300 -0.103 0.000 1.380 167 I CB -0.179 37.789 38.000 -0.052 0.000 1.067 167 I HN -0.095 nan 8.210 nan 0.000 0.413 168 A N 0.927 123.579 122.820 -0.281 0.000 1.908 168 A HA -0.237 4.085 4.320 0.002 0.000 0.218 168 A C 2.307 179.533 177.584 -0.597 0.000 1.181 168 A CA 1.708 53.329 52.037 -0.693 0.000 0.627 168 A CB -0.477 18.119 19.000 -0.674 0.000 0.818 168 A HN 0.313 nan 8.150 nan 0.000 0.445 169 K N -0.436 119.786 120.400 -0.298 0.000 2.057 169 K HA -0.072 4.250 4.320 0.002 0.000 0.207 169 K C 2.233 178.730 176.600 -0.172 0.000 1.049 169 K CA 1.162 57.340 56.287 -0.183 0.000 0.931 169 K CB -0.303 32.139 32.500 -0.097 0.000 0.714 169 K HN 0.452 nan 8.250 nan 0.000 0.440 170 A N 1.074 123.782 122.820 -0.186 0.000 2.014 170 A HA -0.078 4.243 4.320 0.002 0.000 0.218 170 A C 2.022 179.452 177.584 -0.257 0.000 1.163 170 A CA 1.031 52.956 52.037 -0.187 0.000 0.652 170 A CB -0.423 18.484 19.000 -0.155 0.000 0.808 170 A HN 0.161 nan 8.150 nan 0.000 0.449 171 I N 0.413 120.791 120.570 -0.320 0.000 2.286 171 I HA -0.200 3.971 4.170 0.002 0.000 0.245 171 I C 2.853 178.902 176.117 -0.115 0.000 1.104 171 I CA 1.449 62.548 61.300 -0.336 0.000 1.397 171 I CB -0.253 37.454 38.000 -0.489 0.000 1.072 171 I HN 0.488 nan 8.210 nan 0.000 0.417 172 S N 0.696 116.363 115.700 -0.054 0.000 2.402 172 S HA -0.202 4.270 4.470 0.002 0.000 0.229 172 S C 1.968 176.577 174.600 0.016 0.000 1.021 172 S CA 0.890 59.151 58.200 0.102 0.000 0.974 172 S CB -0.450 62.854 63.200 0.173 0.000 0.800 172 S HN 0.259 nan 8.310 nan 0.000 0.484 173 M N 2.152 121.722 119.600 -0.050 0.000 2.374 173 M HA 0.222 4.703 4.480 0.002 0.000 0.264 173 M C 1.753 178.019 176.300 -0.056 0.000 1.067 173 M CA 1.136 56.404 55.300 -0.052 0.000 1.103 173 M CB -0.776 31.777 32.600 -0.078 0.000 1.402 173 M HN 0.616 nan 8.290 nan 0.000 0.444 174 M N -2.514 117.038 119.600 -0.080 0.000 2.419 174 M HA 0.276 4.757 4.480 0.002 0.000 0.252 174 M C -0.042 176.283 176.300 0.042 0.000 1.143 174 M CA 0.075 55.344 55.300 -0.051 0.000 0.985 174 M CB -0.146 32.343 32.600 -0.184 0.000 1.489 174 M HN -0.042 nan 8.290 nan 0.000 0.484 175 K N 1.589 122.015 120.400 0.043 0.000 3.035 175 K HA -0.112 4.210 4.320 0.002 0.000 0.262 175 K C -0.872 175.793 176.600 0.109 0.000 1.024 175 K CA 0.810 57.139 56.287 0.070 0.000 0.748 175 K CB -1.103 31.434 32.500 0.062 0.000 1.247 175 K HN 0.456 nan 8.250 nan 0.000 0.482 176 K N 1.183 121.669 120.400 0.143 0.000 2.118 176 K HA 0.287 4.608 4.320 0.002 0.000 0.254 176 K C 0.417 177.142 176.600 0.208 0.000 0.961 176 K CA -0.663 55.763 56.287 0.232 0.000 0.876 176 K CB 1.069 33.780 32.500 0.352 0.000 1.077 176 K HN 0.017 nan 8.250 nan 0.000 0.440 177 E N 1.674 122.002 120.200 0.214 0.000 2.343 177 E HA 0.299 4.651 4.350 0.002 0.000 0.269 177 E C -0.435 176.228 176.600 0.106 0.000 1.047 177 E CA -0.131 56.262 56.400 -0.011 0.000 0.874 177 E CB 0.526 30.253 29.700 0.045 0.000 1.033 177 E HN 0.394 nan 8.360 nan 0.000 0.409 178 F N 0.155 119.909 119.950 -0.328 0.000 2.619 178 F HA 0.555 5.083 4.527 0.002 0.000 0.308 178 F C -1.600 173.729 175.800 -0.785 0.000 1.097 178 F CA -1.237 56.580 58.000 -0.305 0.000 0.953 178 F CB 0.861 39.667 39.000 -0.322 0.000 1.287 178 F HN 0.154 nan 8.300 nan 0.000 0.446 179 Y N 1.771 122.071 120.300 0.000 0.000 2.406 179 Y HA 0.575 5.127 4.550 0.002 0.000 0.340 179 Y C -1.164 174.750 175.900 0.024 0.000 0.975 179 Y CA -1.500 56.574 58.100 -0.043 0.000 1.056 179 Y CB 1.912 40.308 38.460 -0.107 0.000 1.210 179 Y HN 0.589 nan 8.280 nan 0.000 0.448 180 F N 2.894 123.105 119.950 0.435 0.000 2.404 180 F HA 0.504 5.032 4.527 0.002 0.000 0.358 180 F C -0.171 175.976 175.800 0.578 0.000 1.120 180 F CA -0.795 57.435 58.000 0.384 0.000 1.144 180 F CB 0.755 39.719 39.000 -0.060 0.000 1.133 180 F HN 0.090 nan 8.300 nan 0.000 0.495 181 V N 4.357 124.702 119.914 0.719 0.000 2.409 181 V HA 0.438 4.559 4.120 0.002 0.000 0.291 181 V C -0.348 175.967 176.094 0.368 0.000 1.020 181 V CA -0.885 61.688 62.300 0.456 0.000 0.848 181 V CB 1.683 33.555 31.823 0.081 0.000 0.990 181 V HN 0.517 nan 8.190 nan 0.000 0.430 182 R N 4.004 124.686 120.500 0.303 0.000 2.215 182 R HA 0.515 4.857 4.340 0.002 0.000 0.337 182 R C 0.229 176.541 176.300 0.019 0.000 1.010 182 R CA -0.173 55.971 56.100 0.073 0.000 0.871 182 R CB 0.562 30.945 30.300 0.138 0.000 1.134 182 R HN 0.882 nan 8.270 nan 0.000 0.477 183 T N 0.616 115.151 114.554 -0.032 0.000 2.810 183 T HA 0.303 4.655 4.350 0.002 0.000 0.277 183 T C -0.038 174.646 174.700 -0.027 0.000 0.973 183 T CA -0.690 61.408 62.100 -0.003 0.000 0.949 183 T CB 0.533 69.411 68.868 0.017 0.000 1.075 183 T HN 0.665 nan 8.240 nan 0.000 0.537 184 K N -0.737 119.665 120.400 0.003 0.000 3.209 184 K HA -0.195 4.126 4.320 0.002 0.000 0.289 184 K C 1.335 177.902 176.600 -0.055 0.000 1.191 184 K CA 0.620 56.901 56.287 -0.011 0.000 0.851 184 K CB -2.392 30.094 32.500 -0.023 0.000 1.242 184 K HN 0.679 nan 8.250 nan 0.000 0.480 185 V N -0.763 119.083 119.914 -0.114 0.000 2.594 185 V HA -0.294 3.828 4.120 0.002 0.000 0.253 185 V C 2.301 178.266 176.094 -0.215 0.000 1.069 185 V CA 2.126 64.290 62.300 -0.227 0.000 1.082 185 V CB -0.421 31.139 31.823 -0.438 0.000 0.680 185 V HN 0.426 nan 8.190 nan 0.000 0.469 186 D N 0.813 121.146 120.400 -0.111 0.000 2.178 186 D HA -0.169 4.472 4.640 0.002 0.000 0.201 186 D C 2.006 178.324 176.300 0.031 0.000 0.980 186 D CA 1.702 55.729 54.000 0.044 0.000 0.842 186 D CB -0.320 40.596 40.800 0.193 0.000 0.948 186 D HN 0.529 nan 8.370 nan 0.000 0.472 187 S N 1.234 116.938 115.700 0.007 0.000 2.345 187 S HA -0.138 4.334 4.470 0.002 0.000 0.220 187 S C 1.448 176.042 174.600 -0.009 0.000 1.031 187 S CA 1.464 59.667 58.200 0.004 0.000 0.996 187 S CB -0.371 62.826 63.200 -0.004 0.000 0.882 187 S HN 0.245 nan 8.310 nan 0.000 0.445 188 D N 1.369 121.750 120.400 -0.031 0.000 2.190 188 D HA -0.075 4.566 4.640 0.002 0.000 0.200 188 D C 1.678 177.964 176.300 -0.022 0.000 0.992 188 D CA 0.892 54.871 54.000 -0.034 0.000 0.854 188 D CB -0.256 40.512 40.800 -0.054 0.000 0.936 188 D HN 0.357 nan 8.370 nan 0.000 0.462 189 I N 0.471 121.028 120.570 -0.021 0.000 2.286 189 I HA -0.212 3.959 4.170 0.002 0.000 0.245 189 I C 2.516 178.647 176.117 0.023 0.000 1.104 189 I CA 1.445 62.749 61.300 0.006 0.000 1.397 189 I CB -0.547 37.473 38.000 0.032 0.000 1.072 189 I HN 0.161 nan 8.210 nan 0.000 0.417 190 T N -2.049 112.522 114.554 0.029 0.000 2.777 190 T HA -0.132 4.220 4.350 0.002 0.000 0.266 190 T C 1.503 176.214 174.700 0.017 0.000 1.040 190 T CA 1.466 63.584 62.100 0.030 0.000 1.141 190 T CB -0.849 68.040 68.868 0.036 0.000 0.868 190 T HN 0.374 nan 8.240 nan 0.000 0.444 191 N N 1.457 120.162 118.700 0.009 0.000 2.453 191 N HA -0.028 4.713 4.740 0.002 0.000 0.183 191 N C 0.621 176.133 175.510 0.002 0.000 1.041 191 N CA 0.738 53.790 53.050 0.003 0.000 0.900 191 N CB 0.029 38.514 38.487 -0.004 0.000 0.961 191 N HN 0.627 nan 8.380 nan 0.000 0.443 192 E N 0.350 120.552 120.200 0.003 0.000 3.105 192 E HA 0.457 4.808 4.350 0.002 0.000 0.219 192 E C -0.997 175.608 176.600 0.008 0.000 1.064 192 E CA -0.397 56.004 56.400 0.003 0.000 1.342 192 E CB 1.014 30.712 29.700 -0.002 0.000 1.295 192 E HN 0.196 nan 8.360 nan 0.000 0.438 193 A N 0.681 123.508 122.820 0.011 0.000 2.586 193 A HA 0.622 4.944 4.320 0.002 0.000 0.291 193 A C -0.319 177.273 177.584 0.013 0.000 1.062 193 A CA -0.057 51.989 52.037 0.014 0.000 0.666 193 A CB 0.498 19.511 19.000 0.021 0.000 1.281 193 A HN 0.328 nan 8.150 nan 0.000 0.421 203 E N 1.854 122.082 120.200 0.048 0.000 2.492 203 E HA -0.081 4.270 4.350 0.002 0.000 0.266 203 E C -0.403 176.219 176.600 0.038 0.000 1.187 203 E CA 0.527 56.947 56.400 0.035 0.000 1.036 203 E CB 0.243 29.957 29.700 0.024 0.000 0.994 203 E HN 0.058 nan 8.360 nan 0.000 0.468 204 K N 1.005 121.422 120.400 0.028 0.000 3.216 204 K HA 0.053 4.374 4.320 0.002 0.000 0.277 204 K C 0.254 176.863 176.600 0.015 0.000 1.246 204 K CA 0.100 56.403 56.287 0.026 0.000 1.227 204 K CB -0.334 32.179 32.500 0.022 0.000 1.487 204 K HN 0.200 nan 8.250 nan 0.000 0.341 205 V N 0.351 120.271 119.914 0.010 0.000 2.951 205 V HA -0.136 3.986 4.120 0.002 0.000 0.255 205 V C 1.476 177.562 176.094 -0.013 0.000 1.088 205 V CA 0.755 63.053 62.300 -0.004 0.000 1.109 205 V CB -0.315 31.502 31.823 -0.011 0.000 0.724 205 V HN 0.364 nan 8.190 nan 0.000 0.471 206 L N -0.011 121.207 121.223 -0.008 0.000 2.056 206 L HA -0.177 4.164 4.340 0.002 0.000 0.207 206 L C 2.512 179.388 176.870 0.009 0.000 1.078 206 L CA 1.901 56.734 54.840 -0.011 0.000 0.749 206 L CB -1.088 40.980 42.059 0.014 0.000 0.901 206 L HN 0.370 nan 8.230 nan 0.000 0.433 207 Q N -0.216 119.594 119.800 0.016 0.000 2.077 207 Q HA -0.268 4.073 4.340 0.002 0.000 0.206 207 Q C 1.664 177.671 176.000 0.013 0.000 0.989 207 Q CA 2.175 57.989 55.803 0.018 0.000 0.853 207 Q CB -0.016 28.732 28.738 0.017 0.000 0.907 207 Q HN 0.472 nan 8.270 nan 0.000 0.418 208 D N 0.222 120.626 120.400 0.006 0.000 2.117 208 D HA -0.105 4.537 4.640 0.002 0.000 0.198 208 D C 1.931 178.232 176.300 0.002 0.000 0.982 208 D CA 0.991 54.992 54.000 0.002 0.000 0.828 208 D CB -0.200 40.597 40.800 -0.004 0.000 0.967 208 D HN 0.353 nan 8.370 nan 0.000 0.464 209 I N 0.566 121.135 120.570 -0.002 0.000 2.127 209 I HA -0.282 3.889 4.170 0.002 0.000 0.241 209 I C 2.618 178.754 176.117 0.031 0.000 1.075 209 I CA 1.064 62.364 61.300 -0.000 0.000 1.334 209 I CB -0.191 37.800 38.000 -0.016 0.000 1.040 209 I HN -0.051 nan 8.210 nan 0.000 0.405 210 R N 0.745 121.271 120.500 0.043 0.000 2.091 210 R HA -0.229 4.113 4.340 0.002 0.000 0.238 210 R C 2.366 178.705 176.300 0.065 0.000 1.136 210 R CA 1.552 57.695 56.100 0.071 0.000 0.959 210 R CB -0.288 30.043 30.300 0.051 0.000 0.856 210 R HN 0.219 nan 8.270 nan 0.000 0.437 211 L N 1.685 122.930 121.223 0.036 0.000 2.012 211 L HA -0.198 4.143 4.340 0.002 0.000 0.210 211 L C 1.517 178.398 176.870 0.018 0.000 1.073 211 L CA 1.896 56.752 54.840 0.026 0.000 0.748 211 L CB -0.775 41.291 42.059 0.012 0.000 0.891 211 L HN 0.222 nan 8.230 nan 0.000 0.431 212 N N -0.783 117.921 118.700 0.007 0.000 2.166 212 N HA -0.195 4.546 4.740 0.002 0.000 0.186 212 N C 1.905 177.396 175.510 -0.030 0.000 1.019 212 N CA 1.782 54.822 53.050 -0.016 0.000 0.856 212 N CB -0.821 37.651 38.487 -0.026 0.000 0.993 212 N HN 0.454 nan 8.380 nan 0.000 0.426 213 C N 0.221 119.532 119.300 0.019 0.000 2.432 213 C HA -0.030 4.432 4.460 0.002 0.000 0.277 213 C C 2.876 177.838 174.990 -0.046 0.000 1.249 213 C CA 0.245 59.269 59.018 0.010 0.000 1.725 213 C CB -1.121 26.782 27.740 0.272 0.000 2.028 213 C HN 0.280 nan 8.230 nan 0.000 0.477 214 V N 1.808 121.800 119.914 0.129 0.000 2.332 214 V HA -0.257 3.864 4.120 0.002 0.000 0.248 214 V C 1.981 178.120 176.094 0.076 0.000 1.055 214 V CA 2.480 64.897 62.300 0.195 0.000 1.038 214 V CB -0.734 31.153 31.823 0.106 0.000 0.651 214 V HN 0.625 nan 8.190 nan 0.000 0.450 215 N N -0.736 117.964 118.700 0.001 0.000 2.149 215 N HA -0.172 4.569 4.740 0.002 0.000 0.188 215 N C 1.724 177.187 175.510 -0.077 0.000 1.019 215 N CA 1.758 54.791 53.050 -0.028 0.000 0.857 215 N CB -0.255 38.212 38.487 -0.033 0.000 0.997 215 N HN 0.502 nan 8.380 nan 0.000 0.426 216 T N 0.466 114.915 114.554 -0.175 0.000 2.821 216 T HA -0.061 4.291 4.350 0.002 0.000 0.267 216 T C 1.511 176.030 174.700 -0.301 0.000 1.046 216 T CA 1.000 62.935 62.100 -0.275 0.000 1.139 216 T CB -0.333 68.288 68.868 -0.410 0.000 0.871 216 T HN 0.187 nan 8.240 nan 0.000 0.454 217 F N 1.390 121.250 119.950 -0.150 0.000 2.084 217 F HA -0.001 4.527 4.527 0.002 0.000 0.296 217 F C 2.742 178.472 175.800 -0.117 0.000 1.111 217 F CA 0.868 58.751 58.000 -0.196 0.000 1.224 217 F CB -0.248 38.591 39.000 -0.268 0.000 0.991 217 F HN -0.082 nan 8.300 nan 0.000 0.471 218 R N 0.263 120.823 120.500 0.099 0.000 2.105 218 R HA -0.219 4.122 4.340 0.002 0.000 0.239 218 R C 2.068 178.374 176.300 0.011 0.000 1.135 218 R CA 1.685 57.811 56.100 0.044 0.000 0.967 218 R CB -0.620 29.696 30.300 0.028 0.000 0.861 218 R HN 0.400 nan 8.270 nan 0.000 0.442 219 E N 1.048 121.239 120.200 -0.014 0.000 2.110 219 E HA -0.177 4.174 4.350 0.002 0.000 0.193 219 E C 0.540 177.124 176.600 -0.027 0.000 0.988 219 E CA 1.193 57.574 56.400 -0.031 0.000 0.804 219 E CB 0.062 29.727 29.700 -0.057 0.000 0.745 219 E HN 0.258 nan 8.360 nan 0.000 0.458 220 N N -0.620 118.066 118.700 -0.024 0.000 2.322 220 N HA 0.134 4.876 4.740 0.002 0.000 0.216 220 N C 0.026 175.538 175.510 0.003 0.000 1.144 220 N CA 0.687 53.728 53.050 -0.016 0.000 0.830 220 N CB 1.047 39.519 38.487 -0.025 0.000 1.034 220 N HN 0.279 nan 8.380 nan 0.000 0.484 221 G N 0.929 109.733 108.800 0.007 0.000 2.176 221 G HA2 -0.269 3.693 3.960 0.002 0.000 0.252 221 G HA3 -0.269 3.693 3.960 0.002 0.000 0.252 221 G C 0.084 174.994 174.900 0.017 0.000 1.024 221 G CA 0.760 45.865 45.100 0.009 0.000 0.755 221 G HN 0.486 nan 8.290 nan 0.000 0.507 222 I N -3.350 117.238 120.570 0.030 0.000 3.002 222 I HA 0.922 5.094 4.170 0.002 0.000 0.310 222 I C 0.406 176.535 176.117 0.020 0.000 1.087 222 I CA -1.240 60.077 61.300 0.028 0.000 1.017 222 I CB 1.946 39.970 38.000 0.040 0.000 1.226 222 I HN 0.441 nan 8.210 nan 0.000 0.443 223 A N 2.344 125.166 122.820 0.005 0.000 2.386 223 A HA 0.181 4.502 4.320 0.002 0.000 0.248 223 A C 0.245 177.804 177.584 -0.041 0.000 1.082 223 A CA -0.243 51.788 52.037 -0.010 0.000 0.789 223 A CB 0.180 19.173 19.000 -0.012 0.000 1.025 223 A HN 0.890 nan 8.150 nan 0.000 0.490 224 E N 1.854 122.030 120.200 -0.041 0.000 2.558 224 E HA 0.146 4.497 4.350 0.002 0.000 0.255 224 E C -1.960 174.544 176.600 -0.159 0.000 0.968 224 E CA -0.937 55.413 56.400 -0.083 0.000 0.939 224 E CB 0.370 30.045 29.700 -0.041 0.000 0.921 224 E HN 0.484 nan 8.360 nan 0.000 0.477 225 P HA 0.439 nan 4.420 nan 0.000 0.288 225 P C -2.740 174.418 177.300 -0.236 0.000 1.297 225 P CA -2.101 60.842 63.100 -0.263 0.000 0.864 225 P CB 0.696 32.216 31.700 -0.301 0.000 1.237 226 P HA 0.354 nan 4.420 nan 0.000 0.271 226 P C -0.558 176.620 177.300 -0.205 0.000 1.216 226 P CA 0.323 63.296 63.100 -0.211 0.000 0.776 226 P CB 0.341 31.948 31.700 -0.155 0.000 0.881 227 I N 2.527 122.900 120.570 -0.328 0.000 2.533 227 I HA 0.359 4.531 4.170 0.002 0.000 0.290 227 I C -0.811 175.141 176.117 -0.274 0.000 1.056 227 I CA -0.666 60.582 61.300 -0.087 0.000 1.057 227 I CB 1.676 39.729 38.000 0.087 0.000 1.240 227 I HN 0.152 nan 8.210 nan 0.000 0.423 228 F N 6.063 126.149 119.950 0.226 0.000 2.347 228 F HA 0.442 4.971 4.527 0.003 0.000 0.366 228 F C -0.077 175.808 175.800 0.140 0.000 1.107 228 F CA -0.578 57.519 58.000 0.162 0.000 1.058 228 F CB 0.899 39.975 39.000 0.127 0.000 1.236 228 F HN 0.070 nan 8.300 nan 0.000 0.456 229 L N 5.978 127.338 121.223 0.229 0.000 2.290 229 L HA 0.595 4.936 4.340 0.002 0.000 0.284 229 L C -0.426 176.541 176.870 0.162 0.000 1.078 229 L CA -0.643 54.283 54.840 0.144 0.000 0.815 229 L CB 0.780 42.880 42.059 0.068 0.000 1.162 229 L HN 0.548 nan 8.230 nan 0.000 0.435 230 L N 1.513 122.796 121.223 0.100 0.000 2.765 230 L HA 0.728 5.069 4.340 0.002 0.000 0.263 230 L C -0.608 176.373 176.870 0.185 0.000 1.068 230 L CA -0.675 54.281 54.840 0.193 0.000 0.903 230 L CB 1.844 43.894 42.059 -0.015 0.000 1.512 230 L HN 0.307 nan 8.230 nan 0.000 0.404 231 S N -0.143 115.796 115.700 0.398 0.000 2.605 231 S HA 0.486 4.957 4.470 0.002 0.000 0.308 231 S C 0.051 174.885 174.600 0.391 0.000 1.113 231 S CA -0.621 57.779 58.200 0.333 0.000 1.049 231 S CB 0.575 64.018 63.200 0.405 0.000 1.001 231 S HN 0.685 nan 8.310 nan 0.000 0.480 232 N N 3.698 122.581 118.700 0.306 0.000 2.519 232 N HA -0.010 4.732 4.740 0.002 0.000 0.186 232 N C 0.966 176.558 175.510 0.136 0.000 1.062 232 N CA 0.815 54.046 53.050 0.302 0.000 0.910 232 N CB 0.087 38.699 38.487 0.209 0.000 0.958 232 N HN 0.654 nan 8.380 nan 0.000 0.445 233 K N 0.209 120.682 120.400 0.121 0.000 2.379 233 K HA 0.085 4.406 4.320 0.002 0.000 0.194 233 K C -0.331 176.270 176.600 0.001 0.000 1.031 233 K CA 0.333 56.649 56.287 0.048 0.000 1.037 233 K CB 0.263 32.800 32.500 0.062 0.000 0.824 233 K HN 0.147 nan 8.250 nan 0.000 0.516 234 N N 0.269 118.986 118.700 0.028 0.000 2.725 234 N HA -0.005 4.737 4.740 0.002 0.000 0.248 234 N C 0.428 175.854 175.510 -0.139 0.000 1.402 234 N CA -0.178 52.771 53.050 -0.168 0.000 0.766 234 N CB 1.638 39.990 38.487 -0.225 0.000 1.223 234 N HN -0.155 nan 8.380 nan 0.000 0.515 235 V N -2.650 117.125 119.914 -0.232 0.000 2.688 235 V HA -0.235 3.887 4.120 0.002 0.000 0.256 235 V C 1.247 177.198 176.094 -0.239 0.000 1.084 235 V CA 1.285 63.342 62.300 -0.405 0.000 1.103 235 V CB -0.752 30.707 31.823 -0.605 0.000 0.688 235 V HN 0.589 nan 8.190 nan 0.000 0.480 236 C N -0.194 118.967 119.300 -0.231 0.000 2.618 236 C HA 0.289 4.750 4.460 0.002 0.000 0.264 236 C C 1.224 176.259 174.990 0.075 0.000 1.334 236 C CA -0.277 58.682 59.018 -0.099 0.000 1.731 236 C CB -1.924 25.751 27.740 -0.109 0.000 1.852 236 C HN 0.686 nan 8.230 nan 0.000 0.566 237 H N -2.176 116.851 119.070 -0.070 0.000 2.544 237 H HA 0.467 5.025 4.556 0.003 0.000 0.342 237 H C 0.165 175.421 175.328 -0.119 0.000 1.185 237 H CA -0.771 55.100 56.048 -0.295 0.000 1.264 237 H CB 0.705 30.047 29.762 -0.701 0.000 1.607 237 H HN 0.260 nan 8.280 nan 0.000 0.550 238 Y N -0.558 119.897 120.300 0.260 0.000 2.896 238 Y HA -0.409 4.142 4.550 0.002 0.000 0.466 238 Y C 1.149 177.176 175.900 0.212 0.000 1.196 238 Y CA 0.598 58.816 58.100 0.196 0.000 2.514 238 Y CB -0.935 37.642 38.460 0.194 0.000 1.231 238 Y HN 0.643 nan 8.280 nan 0.000 0.632 239 D N 0.107 120.760 120.400 0.422 0.000 2.328 239 D HA 0.075 4.717 4.640 0.002 0.000 0.226 239 D C 1.365 177.896 176.300 0.385 0.000 1.066 239 D CA 0.441 54.658 54.000 0.362 0.000 0.861 239 D CB -0.488 40.528 40.800 0.361 0.000 0.912 239 D HN 0.362 nan 8.370 nan 0.000 0.521 240 F N 1.219 121.329 119.950 0.266 0.000 2.134 240 F HA -0.094 4.434 4.527 0.002 0.000 0.299 240 F C -0.641 175.225 175.800 0.110 0.000 1.097 240 F CA 0.744 58.853 58.000 0.182 0.000 1.264 240 F CB -0.383 38.698 39.000 0.135 0.000 1.001 240 F HN 0.054 nan 8.300 nan 0.000 0.479 241 P HA -0.172 nan 4.420 nan 0.000 0.216 241 P C 1.790 179.199 177.300 0.180 0.000 1.153 241 P CA 2.041 65.255 63.100 0.191 0.000 0.848 241 P CB -0.197 31.584 31.700 0.134 0.000 0.787 242 V N -2.432 117.616 119.914 0.225 0.000 2.515 242 V HA -0.175 3.947 4.120 0.002 0.000 0.250 242 V C 2.122 178.357 176.094 0.235 0.000 1.058 242 V CA 1.398 63.837 62.300 0.233 0.000 1.064 242 V CB -1.812 30.177 31.823 0.277 0.000 0.675 242 V HN -0.026 nan 8.190 nan 0.000 0.461 243 L N 0.290 121.631 121.223 0.196 0.000 2.005 243 L HA -0.035 4.306 4.340 0.002 0.000 0.207 243 L C 2.479 179.263 176.870 -0.142 0.000 1.072 243 L CA 2.370 57.078 54.840 -0.219 0.000 0.744 243 L CB -0.620 41.226 42.059 -0.354 0.000 0.895 243 L HN 0.237 nan 8.230 nan 0.000 0.433 244 M N -0.665 118.963 119.600 0.046 0.000 2.202 244 M HA -0.220 4.262 4.480 0.002 0.000 0.262 244 M C 2.030 178.317 176.300 -0.021 0.000 1.063 244 M CA 2.024 57.337 55.300 0.023 0.000 1.097 244 M CB -0.747 31.868 32.600 0.024 0.000 1.382 244 M HN 0.461 nan 8.290 nan 0.000 0.413 245 D N 0.577 120.988 120.400 0.018 0.000 2.123 245 D HA -0.167 4.474 4.640 0.002 0.000 0.200 245 D C 1.890 178.209 176.300 0.030 0.000 0.976 245 D CA 1.187 55.208 54.000 0.034 0.000 0.831 245 D CB 0.162 41.006 40.800 0.073 0.000 0.974 245 D HN 0.125 nan 8.370 nan 0.000 0.469 246 K N 0.690 121.100 120.400 0.017 0.000 2.097 246 K HA -0.031 4.290 4.320 0.002 0.000 0.205 246 K C 2.384 178.919 176.600 -0.109 0.000 1.050 246 K CA 0.633 56.928 56.287 0.015 0.000 0.938 246 K CB -0.410 32.152 32.500 0.102 0.000 0.718 246 K HN 0.176 nan 8.250 nan 0.000 0.442 247 L N 0.242 121.303 121.223 -0.269 0.000 2.046 247 L HA -0.181 4.160 4.340 0.002 0.000 0.208 247 L C 2.153 178.971 176.870 -0.087 0.000 1.077 247 L CA 0.792 55.394 54.840 -0.396 0.000 0.747 247 L CB -0.506 41.381 42.059 -0.287 0.000 0.896 247 L HN 0.181 nan 8.230 nan 0.000 0.432 248 I N -0.452 120.140 120.570 0.036 0.000 2.202 248 I HA -0.216 3.955 4.170 0.002 0.000 0.242 248 I C 2.682 178.857 176.117 0.097 0.000 1.091 248 I CA 1.292 62.648 61.300 0.093 0.000 1.368 248 I CB -1.012 37.005 38.000 0.029 0.000 1.058 248 I HN 0.182 nan 8.210 nan 0.000 0.410 249 S N 0.887 116.637 115.700 0.084 0.000 2.370 249 S HA -0.194 4.278 4.470 0.002 0.000 0.226 249 S C 1.500 176.149 174.600 0.082 0.000 1.033 249 S CA 1.557 59.816 58.200 0.099 0.000 1.011 249 S CB -0.261 62.994 63.200 0.091 0.000 0.852 249 S HN 0.444 nan 8.310 nan 0.000 0.457 250 D N 0.467 120.902 120.400 0.059 0.000 2.269 250 D HA 0.088 4.730 4.640 0.002 0.000 0.208 250 D C 0.341 176.676 176.300 0.058 0.000 0.963 250 D CA 0.152 54.189 54.000 0.062 0.000 0.864 250 D CB -0.312 40.543 40.800 0.092 0.000 0.936 250 D HN 0.179 nan 8.370 nan 0.000 0.505 251 L N 1.462 122.716 121.223 0.051 0.000 2.456 251 L HA 0.166 4.507 4.340 0.002 0.000 0.272 251 L C -2.001 174.889 176.870 0.033 0.000 1.189 251 L CA -1.485 53.384 54.840 0.049 0.000 0.846 251 L CB -0.062 42.030 42.059 0.056 0.000 1.111 251 L HN -0.206 nan 8.230 nan 0.000 0.475 252 P HA 0.077 nan 4.420 nan 0.000 0.266 252 P C 1.178 178.465 177.300 -0.021 0.000 1.195 252 P CA 0.091 63.194 63.100 0.004 0.000 0.768 252 P CB 0.471 32.159 31.700 -0.019 0.000 0.838 253 I N 2.298 122.922 120.570 0.090 0.000 2.143 253 I HA -0.359 3.812 4.170 0.002 0.000 0.245 253 I C 2.156 178.369 176.117 0.159 0.000 1.068 253 I CA 2.018 63.400 61.300 0.137 0.000 1.326 253 I CB -0.779 37.310 38.000 0.148 0.000 1.028 253 I HN 0.532 nan 8.210 nan 0.000 0.412 254 Y N 1.475 121.852 120.300 0.128 0.000 2.483 254 Y HA -0.122 4.430 4.550 0.002 0.000 0.291 254 Y C 2.001 177.994 175.900 0.154 0.000 1.143 254 Y CA 0.935 59.113 58.100 0.129 0.000 1.289 254 Y CB -0.788 37.725 38.460 0.089 0.000 0.983 254 Y HN 0.053 nan 8.280 nan 0.000 0.556 255 K N 0.407 120.530 120.400 -0.462 0.000 2.361 255 K HA 0.097 4.419 4.320 0.002 0.000 0.196 255 K C 1.937 178.541 176.600 0.006 0.000 1.039 255 K CA 0.276 56.382 56.287 -0.301 0.000 1.001 255 K CB 0.010 32.239 32.500 -0.453 0.000 0.795 255 K HN 0.326 nan 8.250 nan 0.000 0.495 256 R N 0.596 121.147 120.500 0.086 0.000 2.094 256 R HA -0.186 4.156 4.340 0.002 0.000 0.239 256 R C 2.386 178.688 176.300 0.002 0.000 1.137 256 R CA 1.653 57.824 56.100 0.119 0.000 0.943 256 R CB -0.597 29.896 30.300 0.321 0.000 0.850 256 R HN 0.345 nan 8.270 nan 0.000 0.433 257 H N 1.211 120.346 119.070 0.109 0.000 2.265 257 H HA -0.148 4.410 4.556 0.002 0.000 0.295 257 H C 1.554 176.892 175.328 0.017 0.000 1.084 257 H CA 2.138 58.239 56.048 0.088 0.000 1.261 257 H CB -0.072 29.845 29.762 0.257 0.000 1.360 257 H HN 0.127 nan 8.280 nan 0.000 0.487 258 N N 0.143 118.987 118.700 0.240 0.000 2.149 258 N HA -0.152 4.589 4.740 0.002 0.000 0.188 258 N C 1.872 177.426 175.510 0.074 0.000 1.019 258 N CA 1.075 54.226 53.050 0.170 0.000 0.857 258 N CB -0.766 37.846 38.487 0.209 0.000 0.997 258 N HN 0.293 nan 8.380 nan 0.000 0.426 259 F N 0.932 120.820 119.950 -0.103 0.000 2.187 259 F HA 0.052 4.580 4.527 0.002 0.000 0.295 259 F C 2.241 177.916 175.800 -0.207 0.000 1.091 259 F CA 0.637 58.566 58.000 -0.118 0.000 1.308 259 F CB -0.506 38.459 39.000 -0.058 0.000 1.030 259 F HN -0.098 nan 8.300 nan 0.000 0.487 260 M N 0.664 120.034 119.600 -0.384 0.000 2.082 260 M HA -0.156 4.325 4.480 0.002 0.000 0.258 260 M C 2.206 178.170 176.300 -0.560 0.000 1.069 260 M CA 2.393 57.325 55.300 -0.614 0.000 1.102 260 M CB -0.926 31.102 32.600 -0.953 0.000 1.336 260 M HN 0.105 nan 8.290 nan 0.000 0.404 261 V N -1.762 117.848 119.914 -0.507 0.000 2.759 261 V HA -0.104 4.018 4.120 0.002 0.000 0.256 261 V C 2.051 177.856 176.094 -0.483 0.000 1.080 261 V CA 1.847 63.853 62.300 -0.489 0.000 1.101 261 V CB -2.139 29.451 31.823 -0.387 0.000 0.698 261 V HN 0.695 nan 8.190 nan 0.000 0.477 262 S N -0.036 115.379 115.700 -0.475 0.000 2.527 262 S HA 0.236 4.708 4.470 0.002 0.000 0.222 262 S C 0.777 175.149 174.600 -0.379 0.000 0.985 262 S CA -0.131 57.707 58.200 -0.604 0.000 0.921 262 S CB -0.772 62.115 63.200 -0.521 0.000 0.772 262 S HN 0.591 nan 8.310 nan 0.000 0.529 263 L N 1.984 122.943 121.223 -0.440 0.000 2.452 263 L HA 0.341 4.682 4.340 0.002 0.000 0.267 263 L C -2.363 174.345 176.870 -0.271 0.000 1.188 263 L CA -2.210 52.406 54.840 -0.373 0.000 0.821 263 L CB -0.127 41.657 42.059 -0.459 0.000 1.102 263 L HN 0.003 nan 8.230 nan 0.000 0.470 264 P HA -0.023 nan 4.420 nan 0.000 0.265 264 P C -0.898 176.285 177.300 -0.195 0.000 1.193 264 P CA 0.052 63.017 63.100 -0.224 0.000 0.765 264 P CB 0.277 31.801 31.700 -0.295 0.000 0.823 265 N N 3.703 122.311 118.700 -0.153 0.000 3.245 265 N HA 0.050 4.791 4.740 0.002 0.000 0.296 265 N C 1.267 176.730 175.510 -0.077 0.000 1.254 265 N CA 0.013 53.004 53.050 -0.098 0.000 1.190 265 N CB -0.112 38.345 38.487 -0.050 0.000 1.460 265 N HN 0.507 nan 8.380 nan 0.000 0.538 266 I N -1.860 118.652 120.570 -0.097 0.000 2.353 266 I HA -0.036 4.135 4.170 0.002 0.000 0.248 266 I C 0.720 176.814 176.117 -0.038 0.000 1.119 266 I CA 0.720 61.970 61.300 -0.085 0.000 1.417 266 I CB -0.065 37.868 38.000 -0.112 0.000 1.078 266 I HN 0.048 nan 8.210 nan 0.000 0.421 267 T N -2.956 111.587 114.554 -0.018 0.000 2.865 267 T HA 0.341 4.693 4.350 0.002 0.000 0.294 267 T C 0.017 174.729 174.700 0.019 0.000 1.119 267 T CA -0.529 61.574 62.100 0.004 0.000 1.007 267 T CB 1.957 70.832 68.868 0.011 0.000 1.225 267 T HN -0.045 nan 8.240 nan 0.000 0.515 268 D N 0.579 120.992 120.400 0.022 0.000 2.218 268 D HA -0.061 4.580 4.640 0.002 0.000 0.204 268 D C 2.078 178.401 176.300 0.038 0.000 0.976 268 D CA 1.509 55.525 54.000 0.027 0.000 0.853 268 D CB -0.241 40.569 40.800 0.016 0.000 0.939 268 D HN 0.520 nan 8.370 nan 0.000 0.481 269 S N -0.454 115.266 115.700 0.035 0.000 2.355 269 S HA -0.111 4.360 4.470 0.002 0.000 0.222 269 S C 2.049 176.682 174.600 0.054 0.000 1.031 269 S CA 0.899 59.125 58.200 0.044 0.000 0.993 269 S CB -0.246 62.978 63.200 0.039 0.000 0.859 269 S HN 0.059 nan 8.310 nan 0.000 0.453 270 V N 1.926 121.861 119.914 0.035 0.000 2.427 270 V HA -0.094 4.028 4.120 0.002 0.000 0.248 270 V C 2.266 178.388 176.094 0.048 0.000 1.051 270 V CA 1.670 63.980 62.300 0.016 0.000 1.048 270 V CB -0.604 31.200 31.823 -0.032 0.000 0.666 270 V HN 0.504 nan 8.190 nan 0.000 0.456 271 I N 0.212 120.836 120.570 0.090 0.000 2.179 271 I HA -0.233 3.938 4.170 0.002 0.000 0.242 271 I C 2.639 178.900 176.117 0.241 0.000 1.088 271 I CA 1.848 63.278 61.300 0.216 0.000 1.357 271 I CB -0.328 37.778 38.000 0.178 0.000 1.051 271 I HN 0.354 nan 8.210 nan 0.000 0.409 272 E N 1.671 121.954 120.200 0.138 0.000 2.110 272 E HA -0.280 4.072 4.350 0.002 0.000 0.193 272 E C 2.065 178.767 176.600 0.171 0.000 0.988 272 E CA 1.606 58.083 56.400 0.127 0.000 0.804 272 E CB -0.191 29.558 29.700 0.082 0.000 0.745 272 E HN 0.272 nan 8.360 nan 0.000 0.458 273 K N 0.187 120.684 120.400 0.162 0.000 2.097 273 K HA -0.143 4.179 4.320 0.002 0.000 0.206 273 K C 2.005 178.774 176.600 0.281 0.000 1.049 273 K CA 1.361 57.778 56.287 0.216 0.000 0.933 273 K CB 0.003 32.600 32.500 0.163 0.000 0.717 273 K HN 0.016 nan 8.250 nan 0.000 0.442 274 K N 0.209 120.710 120.400 0.167 0.000 2.057 274 K HA -0.154 4.168 4.320 0.002 0.000 0.206 274 K C 2.294 179.063 176.600 0.282 0.000 1.050 274 K CA 1.216 57.557 56.287 0.090 0.000 0.935 274 K CB -0.119 32.265 32.500 -0.193 0.000 0.715 274 K HN 0.132 nan 8.250 nan 0.000 0.439 275 R N 1.563 122.283 120.500 0.367 0.000 2.091 275 R HA -0.186 4.156 4.340 0.002 0.000 0.238 275 R C 2.091 178.526 176.300 0.225 0.000 1.136 275 R CA 1.626 57.902 56.100 0.293 0.000 0.959 275 R CB 0.002 30.401 30.300 0.165 0.000 0.856 275 R HN 0.253 nan 8.270 nan 0.000 0.437 276 Q N -0.730 119.193 119.800 0.205 0.000 2.084 276 Q HA -0.164 4.178 4.340 0.002 0.000 0.202 276 Q C 1.941 177.816 176.000 -0.208 0.000 0.978 276 Q CA 1.790 57.620 55.803 0.044 0.000 0.844 276 Q CB -0.114 28.695 28.738 0.119 0.000 0.898 276 Q HN 0.323 nan 8.270 nan 0.000 0.426 277 F N 0.464 120.376 119.950 -0.063 0.000 2.146 277 F HA -0.170 4.359 4.527 0.003 0.000 0.298 277 F C 1.996 177.889 175.800 0.155 0.000 1.096 277 F CA 1.002 59.007 58.000 0.008 0.000 1.275 277 F CB -0.149 38.872 39.000 0.035 0.000 1.008 277 F HN 0.023 nan 8.300 nan 0.000 0.480 278 L N -0.441 120.997 121.223 0.360 0.000 2.141 278 L HA -0.194 4.147 4.340 0.002 0.000 0.209 278 L C 2.260 179.307 176.870 0.296 0.000 1.094 278 L CA 1.250 56.317 54.840 0.379 0.000 0.763 278 L CB -0.567 41.672 42.059 0.300 0.000 0.908 278 L HN 0.072 nan 8.230 nan 0.000 0.437 279 K N -0.158 120.397 120.400 0.259 0.000 2.097 279 K HA -0.193 4.128 4.320 0.002 0.000 0.206 279 K C 2.146 178.972 176.600 0.378 0.000 1.049 279 K CA 1.279 57.825 56.287 0.432 0.000 0.933 279 K CB -0.094 32.695 32.500 0.482 0.000 0.717 279 K HN 0.379 nan 8.250 nan 0.000 0.442 280 Q N 0.156 120.025 119.800 0.114 0.000 2.119 280 Q HA -0.130 4.212 4.340 0.002 0.000 0.201 280 Q C 2.187 178.347 176.000 0.266 0.000 0.972 280 Q CA 1.113 56.979 55.803 0.105 0.000 0.847 280 Q CB -0.041 28.664 28.738 -0.055 0.000 0.903 280 Q HN 0.219 nan 8.270 nan 0.000 0.433 281 R N 0.749 121.399 120.500 0.251 0.000 2.092 281 R HA -0.091 4.250 4.340 0.002 0.000 0.231 281 R C 2.088 178.498 176.300 0.184 0.000 1.119 281 R CA 0.932 57.155 56.100 0.205 0.000 0.970 281 R CB -0.096 30.297 30.300 0.154 0.000 0.864 281 R HN 0.248 nan 8.270 nan 0.000 0.440 282 I N -0.233 120.441 120.570 0.173 0.000 2.226 282 I HA -0.323 3.848 4.170 0.002 0.000 0.245 282 I C 2.357 178.496 176.117 0.036 0.000 1.100 282 I CA 1.283 62.608 61.300 0.042 0.000 1.374 282 I CB -0.480 37.323 38.000 -0.328 0.000 1.057 282 I HN 0.449 nan 8.210 nan 0.000 0.413 283 W N 1.747 123.008 121.300 -0.064 0.000 2.354 283 W HA -0.220 4.441 4.660 0.002 0.000 0.315 283 W C 2.298 178.872 176.519 0.090 0.000 1.206 283 W CA 1.399 58.691 57.345 -0.090 0.000 1.290 283 W CB -0.213 28.951 29.460 -0.493 0.000 1.152 283 W HN 0.092 nan 8.180 nan 0.000 0.489 284 L N 0.364 121.782 121.223 0.325 0.000 2.017 284 L HA -0.264 4.077 4.340 0.002 0.000 0.208 284 L C 2.577 179.488 176.870 0.069 0.000 1.073 284 L CA 2.014 57.026 54.840 0.286 0.000 0.745 284 L CB -1.122 41.120 42.059 0.304 0.000 0.894 284 L HN 0.037 nan 8.230 nan 0.000 0.432 285 E N 0.152 120.345 120.200 -0.012 0.000 2.077 285 E HA -0.197 4.154 4.350 0.002 0.000 0.193 285 E C 2.151 178.433 176.600 -0.531 0.000 0.989 285 E CA 1.209 57.538 56.400 -0.118 0.000 0.800 285 E CB -0.154 29.565 29.700 0.032 0.000 0.746 285 E HN 0.468 nan 8.360 nan 0.000 0.452 286 G N 0.008 108.271 108.800 -0.894 0.000 2.421 286 G HA2 -0.249 3.713 3.960 0.002 0.000 0.216 286 G HA3 -0.249 3.713 3.960 0.002 0.000 0.216 286 G C 1.236 175.690 174.900 -0.743 0.000 1.171 286 G CA 0.624 44.851 45.100 -1.455 0.000 0.775 286 G HN 0.247 nan 8.290 nan 0.000 0.543 287 F N 1.662 121.262 119.950 -0.583 0.000 2.259 287 F HA 0.158 4.686 4.527 0.002 0.000 0.298 287 F C 2.948 178.556 175.800 -0.320 0.000 1.088 287 F CA 0.728 58.462 58.000 -0.445 0.000 1.358 287 F CB -0.179 38.547 39.000 -0.456 0.000 1.040 287 F HN 0.233 nan 8.300 nan 0.000 0.505 288 A N -0.323 122.438 122.820 -0.099 0.000 2.015 288 A HA 0.019 4.340 4.320 0.002 0.000 0.219 288 A C 2.265 179.799 177.584 -0.083 0.000 1.163 288 A CA 1.443 53.434 52.037 -0.076 0.000 0.646 288 A CB -1.051 17.924 19.000 -0.040 0.000 0.806 288 A HN 0.254 nan 8.150 nan 0.000 0.448 289 A N -1.133 121.612 122.820 -0.124 0.000 2.208 289 A HA 0.318 4.639 4.320 0.002 0.000 0.209 289 A C -0.051 177.499 177.584 -0.056 0.000 1.161 289 A CA 0.587 52.608 52.037 -0.028 0.000 0.782 289 A CB -0.141 18.939 19.000 0.133 0.000 0.816 289 A HN 0.474 nan 8.150 nan 0.000 0.477 290 D N -1.524 118.789 120.400 -0.145 0.000 10.353 290 D HA -0.104 4.537 4.640 0.002 0.000 0.299 290 D C -0.551 175.631 176.300 -0.198 0.000 2.968 290 D CA 0.440 54.346 54.000 -0.156 0.000 2.730 290 D CB -0.655 40.098 40.800 -0.079 0.000 1.136 290 D HN 0.269 nan 8.370 nan 0.000 0.868 291 L N 0.506 121.562 121.223 -0.278 0.000 2.475 291 L HA 0.624 4.965 4.340 0.002 0.000 0.253 291 L C 1.149 177.968 176.870 -0.086 0.000 1.198 291 L CA -0.597 54.087 54.840 -0.260 0.000 0.814 291 L CB 0.822 42.656 42.059 -0.374 0.000 1.134 291 L HN 0.419 nan 8.230 nan 0.000 0.478 292 V N -2.264 117.658 119.914 0.014 0.000 3.160 292 V HA 0.476 4.597 4.120 0.002 0.000 0.310 292 V C -0.388 175.825 176.094 0.198 0.000 1.181 292 V CA -0.891 61.459 62.300 0.082 0.000 1.047 292 V CB 2.140 34.017 31.823 0.091 0.000 1.068 292 V HN 0.712 nan 8.190 nan 0.000 0.441 293 N N 0.996 119.805 118.700 0.183 0.000 2.234 293 N HA 0.337 5.079 4.740 0.002 0.000 0.227 293 N C -0.197 175.469 175.510 0.261 0.000 1.151 293 N CA 0.205 53.417 53.050 0.271 0.000 0.865 293 N CB 0.703 39.264 38.487 0.123 0.000 1.066 293 N HN 0.865 nan 8.380 nan 0.000 0.515 294 I N -1.563 119.050 120.570 0.071 0.000 2.378 294 I HA 0.490 4.662 4.170 0.002 0.000 0.291 294 I C -0.163 175.490 176.117 -0.773 0.000 0.992 294 I CA -1.080 60.085 61.300 -0.224 0.000 1.154 294 I CB 0.943 38.873 38.000 -0.117 0.000 1.315 294 I HN -0.347 nan 8.210 nan 0.000 0.448 295 I N 6.995 126.925 120.570 -1.066 0.000 2.880 295 I HA 0.077 4.248 4.170 0.002 0.000 0.296 295 I C -2.014 173.716 176.117 -0.644 0.000 1.220 295 I CA -1.045 59.452 61.300 -1.338 0.000 1.435 295 I CB -0.528 37.034 38.000 -0.729 0.000 1.339 295 I HN 0.482 nan 8.210 nan 0.000 0.583 296 P HA 0.153 nan 4.420 nan 0.000 0.276 296 P C -0.132 177.099 177.300 -0.115 0.000 1.253 296 P CA -0.044 62.959 63.100 -0.163 0.000 0.766 296 P CB 0.779 32.427 31.700 -0.086 0.000 0.845 297 S N 2.662 118.309 115.700 -0.087 0.000 2.691 297 S HA 0.098 4.569 4.470 0.002 0.000 0.258 297 S C 0.681 175.239 174.600 -0.070 0.000 1.078 297 S CA -0.135 58.017 58.200 -0.079 0.000 1.000 297 S CB -0.514 62.628 63.200 -0.098 0.000 0.942 297 S HN 0.243 nan 8.310 nan 0.000 0.521 298 L N 2.815 124.009 121.223 -0.048 0.000 3.597 298 L HA -0.187 4.155 4.340 0.002 0.000 0.440 298 L C 1.254 178.067 176.870 -0.096 0.000 1.277 298 L CA 1.110 55.926 54.840 -0.039 0.000 0.852 298 L CB -2.356 39.683 42.059 -0.033 0.000 1.708 298 L HN 0.717 nan 8.230 nan 0.000 0.885 299 T N -2.987 111.480 114.554 -0.144 0.000 2.881 299 T HA -0.008 4.343 4.350 0.002 0.000 0.270 299 T C 0.577 174.914 174.700 -0.605 0.000 1.068 299 T CA 1.368 63.249 62.100 -0.365 0.000 1.131 299 T CB -0.258 68.375 68.868 -0.392 0.000 0.871 299 T HN 0.311 nan 8.240 nan 0.000 0.479 300 F N 0.104 120.041 119.950 -0.022 0.000 2.565 300 F HA 0.669 5.197 4.527 0.002 0.000 0.313 300 F C -0.698 175.094 175.800 -0.013 0.000 1.091 300 F CA -1.955 56.035 58.000 -0.016 0.000 0.915 300 F CB 2.104 41.094 39.000 -0.016 0.000 1.208 300 F HN -0.091 nan 8.300 nan 0.000 0.453 301 L N 4.443 125.781 121.223 0.192 0.000 2.324 301 L HA 0.590 4.931 4.340 0.002 0.000 0.274 301 L C -1.238 175.687 176.870 0.092 0.000 1.012 301 L CA -0.535 54.371 54.840 0.109 0.000 0.859 301 L CB 0.355 42.463 42.059 0.082 0.000 1.224 301 L HN 0.403 nan 8.230 nan 0.000 0.429 302 L N 4.360 125.621 121.223 0.063 0.000 2.485 302 L HA 0.140 4.481 4.340 0.002 0.000 0.275 302 L C 1.471 178.354 176.870 0.022 0.000 1.207 302 L CA 0.549 55.406 54.840 0.030 0.000 0.855 302 L CB 0.129 42.192 42.059 0.007 0.000 1.114 302 L HN 0.577 nan 8.230 nan 0.000 0.485 303 D N 0.289 120.697 120.400 0.012 0.000 2.218 303 D HA -0.144 4.498 4.640 0.002 0.000 0.204 303 D C 1.914 178.209 176.300 -0.009 0.000 0.976 303 D CA 1.549 55.552 54.000 0.006 0.000 0.853 303 D CB 0.216 41.016 40.800 -0.000 0.000 0.939 303 D HN 0.760 nan 8.370 nan 0.000 0.481 304 S N 0.879 116.570 115.700 -0.014 0.000 2.357 304 S HA -0.139 4.332 4.470 0.002 0.000 0.221 304 S C 1.576 176.158 174.600 -0.030 0.000 1.031 304 S CA 0.846 59.032 58.200 -0.024 0.000 0.982 304 S CB -0.134 63.051 63.200 -0.025 0.000 0.853 304 S HN -0.036 nan 8.310 nan 0.000 0.458 305 D N 1.508 121.893 120.400 -0.026 0.000 2.178 305 D HA 0.009 4.650 4.640 0.002 0.000 0.202 305 D C 1.983 178.277 176.300 -0.011 0.000 0.974 305 D CA 0.485 54.461 54.000 -0.039 0.000 0.841 305 D CB -0.388 40.388 40.800 -0.040 0.000 0.953 305 D HN 0.277 nan 8.370 nan 0.000 0.478 306 L N 1.094 122.324 121.223 0.013 0.000 2.056 306 L HA -0.117 4.224 4.340 0.002 0.000 0.207 306 L C 1.725 178.572 176.870 -0.038 0.000 1.078 306 L CA 1.780 56.642 54.840 0.037 0.000 0.749 306 L CB -0.348 41.740 42.059 0.048 0.000 0.901 306 L HN -0.094 nan 8.230 nan 0.000 0.433 307 E N -0.193 119.976 120.200 -0.053 0.000 2.072 307 E HA -0.136 4.215 4.350 0.002 0.000 0.191 307 E C 2.060 178.614 176.600 -0.076 0.000 0.985 307 E CA 1.648 57.998 56.400 -0.083 0.000 0.801 307 E CB -0.374 29.289 29.700 -0.060 0.000 0.750 307 E HN 0.492 nan 8.360 nan 0.000 0.452 308 T N 1.947 116.469 114.554 -0.053 0.000 2.708 308 T HA -0.089 4.262 4.350 0.002 0.000 0.266 308 T C 2.137 176.826 174.700 -0.020 0.000 1.037 308 T CA 0.823 62.893 62.100 -0.052 0.000 1.146 308 T CB -0.261 68.565 68.868 -0.071 0.000 0.865 308 T HN 0.085 nan 8.240 nan 0.000 0.435 309 L N 0.360 121.601 121.223 0.030 0.000 2.083 309 L HA -0.105 4.237 4.340 0.002 0.000 0.209 309 L C 2.654 179.685 176.870 0.268 0.000 1.083 309 L CA 1.377 56.344 54.840 0.211 0.000 0.752 309 L CB -0.404 41.855 42.059 0.333 0.000 0.899 309 L HN 0.231 nan 8.230 nan 0.000 0.433 310 K N 0.001 120.342 120.400 -0.098 0.000 2.097 310 K HA -0.156 4.166 4.320 0.002 0.000 0.205 310 K C 2.099 178.632 176.600 -0.112 0.000 1.050 310 K CA 1.138 57.189 56.287 -0.393 0.000 0.938 310 K CB 0.013 32.159 32.500 -0.590 0.000 0.718 310 K HN 0.284 nan 8.250 nan 0.000 0.442 311 K N 0.243 120.605 120.400 -0.063 0.000 2.097 311 K HA -0.028 4.294 4.320 0.002 0.000 0.205 311 K C 2.238 178.839 176.600 0.001 0.000 1.050 311 K CA 1.170 57.439 56.287 -0.029 0.000 0.938 311 K CB 0.025 32.496 32.500 -0.048 0.000 0.718 311 K HN -0.032 nan 8.250 nan 0.000 0.442 312 S N 1.239 116.935 115.700 -0.005 0.000 2.368 312 S HA -0.154 4.318 4.470 0.002 0.000 0.224 312 S C 1.879 176.390 174.600 -0.148 0.000 1.029 312 S CA 1.299 59.415 58.200 -0.141 0.000 0.988 312 S CB -0.147 63.004 63.200 -0.083 0.000 0.838 312 S HN 0.220 nan 8.310 nan 0.000 0.462 313 M N 2.037 121.736 119.600 0.165 0.000 2.117 313 M HA -0.029 4.452 4.480 0.002 0.000 0.262 313 M C 1.637 178.012 176.300 0.125 0.000 1.065 313 M CA 1.636 57.043 55.300 0.179 0.000 1.114 313 M CB -0.425 32.282 32.600 0.177 0.000 1.361 313 M HN 0.028 nan 8.290 nan 0.000 0.408 314 K N -1.193 119.265 120.400 0.098 0.000 2.057 314 K HA -0.162 4.159 4.320 0.002 0.000 0.207 314 K C 1.969 178.650 176.600 0.135 0.000 1.049 314 K CA 1.642 57.986 56.287 0.096 0.000 0.931 314 K CB -0.581 31.959 32.500 0.067 0.000 0.714 314 K HN 0.354 nan 8.250 nan 0.000 0.440 315 F N 1.077 121.015 119.950 -0.019 0.000 2.075 315 F HA -0.222 4.306 4.527 0.002 0.000 0.297 315 F C 1.893 177.786 175.800 0.155 0.000 1.113 315 F CA 1.397 59.402 58.000 0.008 0.000 1.218 315 F CB -0.610 38.344 39.000 -0.077 0.000 0.984 315 F HN 0.033 nan 8.300 nan 0.000 0.472 316 Y N -0.064 120.281 120.300 0.074 0.000 2.165 316 Y HA -0.239 4.312 4.550 0.002 0.000 0.286 316 Y C 2.789 178.770 175.900 0.136 0.000 1.155 316 Y CA 0.960 59.115 58.100 0.091 0.000 1.164 316 Y CB -0.412 38.200 38.460 0.253 0.000 0.978 316 Y HN -0.067 nan 8.280 nan 0.000 0.513 317 R N -0.269 120.380 120.500 0.247 0.000 2.081 317 R HA -0.135 4.207 4.340 0.002 0.000 0.235 317 R C 2.150 178.504 176.300 0.090 0.000 1.131 317 R CA 1.892 58.087 56.100 0.158 0.000 0.960 317 R CB -0.709 29.651 30.300 0.100 0.000 0.856 317 R HN 0.312 nan 8.270 nan 0.000 0.436 318 T N 0.799 115.364 114.554 0.019 0.000 2.737 318 T HA -0.085 4.267 4.350 0.002 0.000 0.265 318 T C 2.026 176.651 174.700 -0.125 0.000 1.038 318 T CA 1.231 63.311 62.100 -0.034 0.000 1.144 318 T CB -0.228 68.629 68.868 -0.018 0.000 0.866 318 T HN -0.015 nan 8.240 nan 0.000 0.434 319 V N 0.738 120.474 119.914 -0.296 0.000 2.324 319 V HA -0.145 3.976 4.120 0.002 0.000 0.250 319 V C 1.755 177.541 176.094 -0.513 0.000 1.060 319 V CA 1.658 63.652 62.300 -0.510 0.000 1.042 319 V CB -0.677 30.668 31.823 -0.798 0.000 0.650 319 V HN 0.482 nan 8.190 nan 0.000 0.450 320 F N 0.142 120.014 119.950 -0.130 0.000 2.660 320 F HA 0.444 4.973 4.527 0.002 0.000 0.302 320 F C 1.696 177.452 175.800 -0.074 0.000 1.103 320 F CA 0.556 58.500 58.000 -0.093 0.000 1.340 320 F CB -0.260 38.698 39.000 -0.070 0.000 1.048 320 F HN 0.237 nan 8.300 nan 0.000 0.551 321 G N 1.037 109.856 108.800 0.032 0.000 2.249 321 G HA2 -0.270 3.692 3.960 0.002 0.000 0.273 321 G HA3 -0.270 3.692 3.960 0.002 0.000 0.273 321 G C 0.521 175.431 174.900 0.017 0.000 1.036 321 G CA 0.588 45.690 45.100 0.002 0.000 0.824 321 G HN 0.632 nan 8.290 nan 0.000 0.504 322 V N -2.130 117.813 119.914 0.048 0.000 3.070 322 V HA 0.365 4.486 4.120 0.002 0.000 0.345 322 V C 0.672 176.783 176.094 0.029 0.000 1.403 322 V CA -0.042 62.279 62.300 0.034 0.000 1.155 322 V CB -0.007 31.842 31.823 0.044 0.000 1.140 322 V HN 0.453 nan 8.190 nan 0.000 0.505 323 D N 0.112 120.526 120.400 0.024 0.000 2.377 323 D HA 0.083 4.725 4.640 0.002 0.000 0.245 323 D C 0.772 177.078 176.300 0.010 0.000 1.196 323 D CA -0.229 53.785 54.000 0.024 0.000 0.962 323 D CB 1.519 42.334 40.800 0.024 0.000 1.127 323 D HN 0.305 nan 8.370 nan 0.000 0.471 324 E N -0.028 120.181 120.200 0.015 0.000 2.048 324 E HA -0.222 4.130 4.350 0.002 0.000 0.202 324 E C 1.987 178.581 176.600 -0.009 0.000 1.021 324 E CA 2.258 58.663 56.400 0.007 0.000 0.825 324 E CB -0.347 29.361 29.700 0.013 0.000 0.756 324 E HN 0.564 nan 8.360 nan 0.000 0.454 325 T N 0.769 115.316 114.554 -0.012 0.000 2.665 325 T HA -0.173 4.178 4.350 0.002 0.000 0.268 325 T C 2.166 176.836 174.700 -0.050 0.000 1.035 325 T CA 1.578 63.662 62.100 -0.027 0.000 1.151 325 T CB -0.280 68.574 68.868 -0.023 0.000 0.862 325 T HN 0.062 nan 8.240 nan 0.000 0.438 326 S N 1.228 116.897 115.700 -0.051 0.000 2.368 326 S HA 0.060 4.532 4.470 0.002 0.000 0.225 326 S C 2.032 176.567 174.600 -0.109 0.000 1.030 326 S CA 0.804 58.956 58.200 -0.081 0.000 0.999 326 S CB -0.431 62.731 63.200 -0.064 0.000 0.844 326 S HN 0.380 nan 8.310 nan 0.000 0.459 327 L N 1.154 122.334 121.223 -0.072 0.000 2.201 327 L HA -0.128 4.214 4.340 0.002 0.000 0.212 327 L C 2.632 179.451 176.870 -0.085 0.000 1.105 327 L CA 1.045 55.841 54.840 -0.073 0.000 0.775 327 L CB -0.551 41.498 42.059 -0.017 0.000 0.913 327 L HN 0.383 nan 8.230 nan 0.000 0.440 328 Q N -0.528 119.231 119.800 -0.068 0.000 2.079 328 Q HA -0.125 4.217 4.340 0.002 0.000 0.200 328 Q C 2.389 178.329 176.000 -0.101 0.000 0.974 328 Q CA 0.920 56.687 55.803 -0.061 0.000 0.840 328 Q CB -0.000 28.712 28.738 -0.042 0.000 0.898 328 Q HN 0.374 nan 8.270 nan 0.000 0.430 329 R N 0.573 120.996 120.500 -0.129 0.000 2.091 329 R HA -0.109 4.233 4.340 0.002 0.000 0.238 329 R C 2.210 178.351 176.300 -0.266 0.000 1.136 329 R CA 1.048 57.048 56.100 -0.167 0.000 0.959 329 R CB -0.540 29.662 30.300 -0.164 0.000 0.856 329 R HN 0.320 nan 8.270 nan 0.000 0.437 330 L N 0.251 121.251 121.223 -0.371 0.000 2.275 330 L HA -0.053 4.288 4.340 0.002 0.000 0.215 330 L C 2.400 178.978 176.870 -0.487 0.000 1.119 330 L CA 0.696 55.102 54.840 -0.723 0.000 0.790 330 L CB -0.383 41.103 42.059 -0.954 0.000 0.919 330 L HN 0.158 nan 8.230 nan 0.000 0.443 331 A N -0.083 122.621 122.820 -0.192 0.000 2.119 331 A HA -0.109 4.212 4.320 0.002 0.000 0.217 331 A C 2.264 179.837 177.584 -0.017 0.000 1.153 331 A CA 0.824 52.846 52.037 -0.025 0.000 0.692 331 A CB -0.207 18.790 19.000 -0.006 0.000 0.799 331 A HN 0.338 nan 8.150 nan 0.000 0.458 332 R N -0.124 120.324 120.500 -0.087 0.000 2.043 332 R HA -0.008 4.333 4.340 0.002 0.000 0.221 332 R C 1.632 177.909 176.300 -0.039 0.000 1.196 332 R CA 1.171 57.238 56.100 -0.055 0.000 0.949 332 R CB -0.729 29.524 30.300 -0.079 0.000 0.838 332 R HN 0.330 nan 8.270 nan 0.000 0.446 333 D N -0.058 120.268 120.400 -0.122 0.000 2.200 333 D HA -0.203 4.438 4.640 0.002 0.000 0.192 333 D C -0.081 176.295 176.300 0.127 0.000 1.008 333 D CA 1.164 55.115 54.000 -0.082 0.000 0.872 333 D CB -0.065 40.576 40.800 -0.265 0.000 0.923 333 D HN 0.213 nan 8.370 nan 0.000 0.447 334 W N 1.613 122.905 121.300 -0.013 0.000 2.316 334 W HA 0.331 4.993 4.660 0.003 0.000 0.308 334 W C 0.092 176.606 176.519 -0.008 0.000 1.106 334 W CA -1.083 56.256 57.345 -0.010 0.000 1.262 334 W CB -0.271 29.183 29.460 -0.010 0.000 1.233 334 W HN -0.042 nan 8.180 nan 0.000 0.447 335 E N 2.751 123.069 120.200 0.197 0.000 2.778 335 E HA 0.075 4.426 4.350 0.002 0.000 0.318 335 E C -0.170 176.492 176.600 0.102 0.000 1.309 335 E CA 0.118 56.585 56.400 0.111 0.000 1.419 335 E CB -0.249 29.495 29.700 0.072 0.000 1.150 335 E HN 0.203 nan 8.360 nan 0.000 0.492 336 I N -0.137 120.513 120.570 0.133 0.000 3.074 336 I HA 0.150 4.321 4.170 0.002 0.000 0.310 336 I C -0.718 175.456 176.117 0.095 0.000 1.153 336 I CA -1.086 60.279 61.300 0.109 0.000 0.993 336 I CB 1.867 39.946 38.000 0.132 0.000 1.237 336 I HN -0.121 nan 8.210 nan 0.000 0.443 337 E N 3.126 123.368 120.200 0.071 0.000 2.383 337 E HA 0.129 4.481 4.350 0.002 0.000 0.264 337 E C 1.067 177.708 176.600 0.068 0.000 1.050 337 E CA -0.033 56.401 56.400 0.056 0.000 0.896 337 E CB 1.145 30.869 29.700 0.041 0.000 0.982 337 E HN 0.490 nan 8.360 nan 0.000 0.424 338 V N 2.071 122.015 119.914 0.050 0.000 2.392 338 V HA -0.307 3.815 4.120 0.002 0.000 0.249 338 V C 1.983 178.109 176.094 0.054 0.000 1.059 338 V CA 2.273 64.602 62.300 0.048 0.000 1.051 338 V CB -0.601 31.237 31.823 0.026 0.000 0.658 338 V HN 0.711 nan 8.190 nan 0.000 0.455 339 D N -0.374 120.053 120.400 0.045 0.000 2.158 339 D HA -0.226 4.415 4.640 0.002 0.000 0.197 339 D C 2.190 178.519 176.300 0.048 0.000 0.995 339 D CA 1.363 55.387 54.000 0.041 0.000 0.846 339 D CB -0.033 40.786 40.800 0.033 0.000 0.941 339 D HN 0.345 nan 8.370 nan 0.000 0.456 340 Q N -0.220 119.614 119.800 0.057 0.000 2.123 340 Q HA -0.028 4.314 4.340 0.002 0.000 0.199 340 Q C 2.511 178.562 176.000 0.084 0.000 0.966 340 Q CA 0.545 56.383 55.803 0.059 0.000 0.845 340 Q CB -0.328 28.444 28.738 0.055 0.000 0.907 340 Q HN 0.328 nan 8.270 nan 0.000 0.439 341 V N 1.437 121.428 119.914 0.128 0.000 2.307 341 V HA -0.225 3.896 4.120 0.002 0.000 0.245 341 V C 2.087 178.250 176.094 0.115 0.000 1.045 341 V CA 1.764 64.175 62.300 0.184 0.000 1.024 341 V CB -0.512 31.437 31.823 0.210 0.000 0.651 341 V HN 0.380 nan 8.190 nan 0.000 0.449 342 E N 0.583 120.829 120.200 0.077 0.000 2.160 342 E HA -0.210 4.142 4.350 0.002 0.000 0.195 342 E C 2.251 178.877 176.600 0.044 0.000 0.991 342 E CA 1.277 57.709 56.400 0.053 0.000 0.810 342 E CB -0.335 29.390 29.700 0.042 0.000 0.742 342 E HN 0.605 nan 8.360 nan 0.000 0.466 343 A N 0.899 123.745 122.820 0.044 0.000 2.070 343 A HA -0.138 4.183 4.320 0.002 0.000 0.220 343 A C 2.051 179.651 177.584 0.027 0.000 1.159 343 A CA 1.049 53.104 52.037 0.031 0.000 0.656 343 A CB -0.408 18.608 19.000 0.027 0.000 0.800 343 A HN 0.157 nan 8.150 nan 0.000 0.453 344 M N -0.363 119.260 119.600 0.038 0.000 2.419 344 M HA 0.134 4.615 4.480 0.002 0.000 0.264 344 M C 0.800 177.115 176.300 0.024 0.000 1.082 344 M CA 0.707 56.025 55.300 0.030 0.000 1.119 344 M CB -0.326 32.306 32.600 0.053 0.000 1.398 344 M HN 0.615 nan 8.290 nan 0.000 0.453 345 I N -3.915 116.671 120.570 0.026 0.000 3.264 345 I HA 0.366 4.538 4.170 0.002 0.000 0.309 345 I C 0.321 176.436 176.117 -0.002 0.000 1.099 345 I CA -1.028 60.276 61.300 0.007 0.000 0.989 345 I CB 1.693 39.699 38.000 0.010 0.000 1.250 345 I HN -0.162 nan 8.210 nan 0.000 0.478 346 K N 0.586 120.972 120.400 -0.024 0.000 2.262 346 K HA 0.061 4.382 4.320 0.002 0.000 0.200 346 K C 2.072 178.646 176.600 -0.043 0.000 1.058 346 K CA 1.214 57.484 56.287 -0.028 0.000 0.974 346 K CB 0.071 32.542 32.500 -0.049 0.000 0.910 346 K HN 0.784 nan 8.250 nan 0.000 0.484 347 S N 2.003 117.661 115.700 -0.070 0.000 2.387 347 S HA -0.112 4.359 4.470 0.002 0.000 0.230 347 S C -1.042 173.525 174.600 -0.055 0.000 1.035 347 S CA 1.085 59.229 58.200 -0.094 0.000 1.014 347 S CB -1.551 61.601 63.200 -0.080 0.000 0.836 347 S HN 0.055 nan 8.310 nan 0.000 0.466 348 P HA 0.118 nan 4.420 nan 0.000 0.219 348 P C 1.264 178.578 177.300 0.023 0.000 1.146 348 P CA 1.564 64.674 63.100 0.017 0.000 0.808 348 P CB -0.228 31.486 31.700 0.024 0.000 0.779 349 A N -1.268 121.557 122.820 0.008 0.000 2.238 349 A HA 0.060 4.382 4.320 0.002 0.000 0.210 349 A C 2.010 179.590 177.584 -0.006 0.000 1.179 349 A CA 0.274 52.321 52.037 0.018 0.000 0.827 349 A CB -1.094 17.922 19.000 0.028 0.000 0.856 349 A HN -0.035 nan 8.150 nan 0.000 0.488 350 V N -1.229 118.638 119.914 -0.078 0.000 2.287 350 V HA -0.233 3.889 4.120 0.002 0.000 0.248 350 V C 1.699 177.566 176.094 -0.378 0.000 1.053 350 V CA 1.948 64.111 62.300 -0.229 0.000 1.027 350 V CB -0.808 30.722 31.823 -0.488 0.000 0.646 350 V HN 0.658 nan 8.190 nan 0.000 0.447 351 F N -0.504 119.469 119.950 0.038 0.000 2.647 351 F HA 0.307 4.836 4.527 0.002 0.000 0.300 351 F C 1.033 176.852 175.800 0.032 0.000 1.106 351 F CA -0.258 57.767 58.000 0.041 0.000 1.313 351 F CB 0.246 39.264 39.000 0.031 0.000 1.007 351 F HN -0.065 nan 8.300 nan 0.000 0.536 352 K N 2.724 123.205 120.400 0.136 0.000 2.349 352 K HA 0.218 4.540 4.320 0.002 0.000 0.288 352 K C -2.434 174.215 176.600 0.082 0.000 1.058 352 K CA -1.751 54.595 56.287 0.098 0.000 0.953 352 K CB 0.535 33.073 32.500 0.063 0.000 0.997 352 K HN -0.101 nan 8.250 nan 0.000 0.477 353 P HA 0.039 nan 4.420 nan 0.000 0.265 353 P C -1.343 175.983 177.300 0.042 0.000 1.193 353 P CA 0.016 63.153 63.100 0.062 0.000 0.765 353 P CB 0.945 32.678 31.700 0.054 0.000 0.823 354 T N 1.380 115.954 114.554 0.034 0.000 2.993 354 T HA 0.157 4.508 4.350 0.002 0.000 0.312 354 T C 0.127 174.838 174.700 0.018 0.000 1.115 354 T CA -0.468 61.645 62.100 0.023 0.000 1.027 354 T CB 1.445 70.324 68.868 0.017 0.000 1.116 354 T HN 0.228 nan 8.240 nan 0.000 0.464 355 D N 0.994 121.403 120.400 0.015 0.000 2.317 355 D HA -0.019 4.622 4.640 0.002 0.000 0.211 355 D C 1.481 177.785 176.300 0.006 0.000 0.966 355 D CA 0.746 54.753 54.000 0.011 0.000 0.876 355 D CB 0.432 41.239 40.800 0.011 0.000 0.927 355 D HN 0.660 nan 8.370 nan 0.000 0.519 356 E N 0.339 120.542 120.200 0.005 0.000 2.358 356 E HA -0.004 4.347 4.350 0.002 0.000 0.195 356 E C 0.685 177.281 176.600 -0.007 0.000 1.010 356 E CA 0.352 56.753 56.400 0.000 0.000 0.856 356 E CB 0.519 30.220 29.700 0.002 0.000 0.795 356 E HN 0.299 nan 8.360 nan 0.000 0.504 357 E N 0.697 120.892 120.200 -0.008 0.000 2.354 357 E HA 0.093 4.444 4.350 0.002 0.000 0.283 357 E C -0.842 175.747 176.600 -0.019 0.000 0.938 357 E CA -0.500 55.887 56.400 -0.021 0.000 0.777 357 E CB 1.382 31.062 29.700 -0.034 0.000 1.222 357 E HN -0.004 nan 8.360 nan 0.000 0.423 358 T N 1.614 116.155 114.554 -0.023 0.000 2.849 358 T HA 0.185 4.536 4.350 0.002 0.000 0.284 358 T C 1.324 176.011 174.700 -0.021 0.000 1.004 358 T CA -0.789 61.305 62.100 -0.010 0.000 1.021 358 T CB 0.804 69.668 68.868 -0.007 0.000 1.013 358 T HN 0.480 nan 8.240 nan 0.000 0.527 359 I N 0.961 121.541 120.570 0.016 0.000 2.286 359 I HA -0.111 4.060 4.170 0.002 0.000 0.248 359 I C 2.509 178.617 176.117 -0.015 0.000 1.115 359 I CA 1.294 62.611 61.300 0.029 0.000 1.392 359 I CB -1.208 36.876 38.000 0.140 0.000 1.065 359 I HN 0.865 nan 8.210 nan 0.000 0.418 360 Q N 0.913 120.710 119.800 -0.006 0.000 2.084 360 Q HA -0.232 4.109 4.340 0.002 0.000 0.202 360 Q C 1.981 177.927 176.000 -0.089 0.000 0.978 360 Q CA 1.824 57.608 55.803 -0.031 0.000 0.844 360 Q CB -0.103 28.625 28.738 -0.018 0.000 0.898 360 Q HN 0.610 nan 8.270 nan 0.000 0.426 361 E N -0.029 120.114 120.200 -0.095 0.000 2.072 361 E HA -0.182 4.170 4.350 0.002 0.000 0.191 361 E C 2.204 178.690 176.600 -0.190 0.000 0.985 361 E CA 0.931 57.260 56.400 -0.120 0.000 0.801 361 E CB -0.121 29.524 29.700 -0.092 0.000 0.750 361 E HN 0.250 nan 8.360 nan 0.000 0.452 362 R N 0.915 121.271 120.500 -0.240 0.000 2.073 362 R HA -0.109 4.232 4.340 0.002 0.000 0.234 362 R C 2.291 178.131 176.300 -0.767 0.000 1.134 362 R CA 1.063 56.884 56.100 -0.464 0.000 0.952 362 R CB -0.137 29.919 30.300 -0.406 0.000 0.850 362 R HN 0.131 nan 8.270 nan 0.000 0.433 363 L N -0.010 120.938 121.223 -0.459 0.000 2.141 363 L HA -0.100 4.242 4.340 0.002 0.000 0.209 363 L C 2.611 179.363 176.870 -0.197 0.000 1.094 363 L CA 1.196 55.859 54.840 -0.296 0.000 0.763 363 L CB -0.474 41.560 42.059 -0.041 0.000 0.908 363 L HN 0.304 nan 8.230 nan 0.000 0.437 364 S N -0.038 115.557 115.700 -0.175 0.000 2.382 364 S HA -0.204 4.267 4.470 0.002 0.000 0.228 364 S C 2.216 176.747 174.600 -0.116 0.000 1.027 364 S CA 1.136 59.265 58.200 -0.119 0.000 0.991 364 S CB -0.129 63.002 63.200 -0.115 0.000 0.823 364 S HN 0.308 nan 8.310 nan 0.000 0.469 365 R N -0.924 119.473 120.500 -0.172 0.000 2.075 365 R HA -0.095 4.247 4.340 0.002 0.000 0.232 365 R C 1.976 178.247 176.300 -0.047 0.000 1.126 365 R CA 1.640 57.674 56.100 -0.110 0.000 0.963 365 R CB -0.516 29.705 30.300 -0.131 0.000 0.858 365 R HN 0.474 nan 8.270 nan 0.000 0.435 366 Y N 1.056 121.201 120.300 -0.260 0.000 2.128 366 Y HA -0.210 4.342 4.550 0.002 0.000 0.284 366 Y C 2.309 177.946 175.900 -0.438 0.000 1.154 366 Y CA 0.792 58.502 58.100 -0.651 0.000 1.149 366 Y CB -0.801 37.139 38.460 -0.867 0.000 0.976 366 Y HN 0.053 nan 8.280 nan 0.000 0.505 367 I N -0.306 120.242 120.570 -0.037 0.000 2.163 367 I HA -0.341 3.830 4.170 0.002 0.000 0.243 367 I C 2.428 178.590 176.117 0.075 0.000 1.085 367 I CA 1.356 62.686 61.300 0.051 0.000 1.347 367 I CB -0.423 37.594 38.000 0.029 0.000 1.044 367 I HN 0.219 nan 8.210 nan 0.000 0.408 368 Q N 0.596 120.410 119.800 0.024 0.000 2.084 368 Q HA -0.229 4.112 4.340 0.002 0.000 0.202 368 Q C 2.050 178.073 176.000 0.039 0.000 0.978 368 Q CA 1.595 57.411 55.803 0.021 0.000 0.844 368 Q CB -0.361 28.378 28.738 0.001 0.000 0.898 368 Q HN 0.584 nan 8.270 nan 0.000 0.426 369 E N -0.359 119.879 120.200 0.063 0.000 2.051 369 E HA -0.161 4.190 4.350 0.002 0.000 0.192 369 E C 1.767 178.456 176.600 0.148 0.000 0.991 369 E CA 0.765 57.231 56.400 0.109 0.000 0.799 369 E CB -0.188 29.619 29.700 0.180 0.000 0.748 369 E HN 0.224 nan 8.360 nan 0.000 0.449 370 F N 0.861 120.876 119.950 0.109 0.000 2.075 370 F HA -0.246 4.282 4.527 0.002 0.000 0.297 370 F C 2.232 178.070 175.800 0.063 0.000 1.113 370 F CA 1.340 59.457 58.000 0.195 0.000 1.218 370 F CB -0.258 38.925 39.000 0.304 0.000 0.984 370 F HN 0.051 nan 8.300 nan 0.000 0.472 371 C N 0.033 119.386 119.300 0.089 0.000 2.432 371 C HA -0.067 4.395 4.460 0.002 0.000 0.280 371 C C 2.611 177.428 174.990 -0.289 0.000 1.353 371 C CA 0.582 59.493 59.018 -0.178 0.000 1.766 371 C CB -1.467 26.114 27.740 -0.264 0.000 1.924 371 C HN 0.622 nan 8.230 nan 0.000 0.509 372 L N 1.822 122.944 121.223 -0.168 0.000 2.072 372 L HA 0.073 4.414 4.340 0.002 0.000 0.205 372 L C 2.451 179.225 176.870 -0.160 0.000 1.079 372 L CA 2.359 57.114 54.840 -0.141 0.000 0.752 372 L CB -0.720 41.299 42.059 -0.067 0.000 0.906 372 L HN 0.203 nan 8.230 nan 0.000 0.436 373 A N -1.166 121.544 122.820 -0.184 0.000 2.072 373 A HA 0.003 4.324 4.320 0.002 0.000 0.216 373 A C 1.851 179.265 177.584 -0.283 0.000 1.156 373 A CA 1.219 53.136 52.037 -0.200 0.000 0.701 373 A CB -0.357 18.540 19.000 -0.171 0.000 0.816 373 A HN 0.628 nan 8.150 nan 0.000 0.458 374 N N -1.263 117.186 118.700 -0.418 0.000 2.257 374 N HA 0.266 5.007 4.740 0.002 0.000 0.200 374 N C 0.880 176.253 175.510 -0.229 0.000 1.163 374 N CA 0.800 53.608 53.050 -0.403 0.000 0.891 374 N CB 1.134 39.151 38.487 -0.783 0.000 1.067 374 N HN 0.526 nan 8.380 nan 0.000 0.497 375 G N 1.089 109.728 108.800 -0.269 0.000 2.725 375 G HA2 -0.299 3.663 3.960 0.002 0.000 0.220 375 G HA3 -0.299 3.663 3.960 0.002 0.000 0.220 375 G C -0.228 174.552 174.900 -0.199 0.000 1.357 375 G CA -0.300 44.634 45.100 -0.277 0.000 0.866 375 G HN 0.313 nan 8.290 nan 0.000 0.548 376 Y N 0.503 120.929 120.300 0.210 0.000 2.490 376 Y HA 0.400 4.951 4.550 0.002 0.000 0.281 376 Y C 2.195 178.394 175.900 0.498 0.000 1.174 376 Y CA 0.606 58.922 58.100 0.360 0.000 1.295 376 Y CB 0.126 38.780 38.460 0.324 0.000 1.062 376 Y HN 0.535 nan 8.280 nan 0.000 0.522 377 L N -1.468 120.029 121.223 0.458 0.000 5.051 377 L HA -0.309 4.033 4.340 0.002 0.000 0.432 377 L C -0.584 176.587 176.870 0.501 0.000 1.055 377 L CA 0.503 55.619 54.840 0.460 0.000 1.095 377 L CB -2.158 40.269 42.059 0.614 0.000 1.957 377 L HN 0.156 nan 8.230 nan 0.000 0.727 378 L N -2.162 119.292 121.223 0.385 0.000 2.341 378 L HA 0.664 5.005 4.340 0.002 0.000 0.254 378 L C -2.132 174.818 176.870 0.133 0.000 1.040 378 L CA -1.895 53.114 54.840 0.280 0.000 0.837 378 L CB 1.399 43.564 42.059 0.176 0.000 1.425 378 L HN -0.340 nan 8.230 nan 0.000 0.414 379 P HA 0.004 nan 4.420 nan 0.000 0.269 379 P C -0.969 176.293 177.300 -0.063 0.000 1.217 379 P CA -0.344 62.778 63.100 0.036 0.000 0.783 379 P CB 0.377 32.104 31.700 0.045 0.000 0.898 380 K N 2.524 122.902 120.400 -0.037 0.000 2.530 380 K HA -0.148 4.173 4.320 0.002 0.000 0.280 380 K C 0.375 176.868 176.600 -0.178 0.000 1.004 380 K CA 0.521 56.763 56.287 -0.076 0.000 1.071 380 K CB -0.257 32.243 32.500 -0.001 0.000 0.876 380 K HN 0.437 nan 8.250 nan 0.000 0.487 381 N N 0.656 119.162 118.700 -0.323 0.000 2.965 381 N HA -0.168 4.574 4.740 0.002 0.000 0.232 381 N C -1.185 174.021 175.510 -0.507 0.000 0.913 381 N CA 1.312 54.192 53.050 -0.284 0.000 0.981 381 N CB -0.947 37.515 38.487 -0.042 0.000 1.077 381 N HN 0.422 nan 8.380 nan 0.000 0.589 382 S N 0.088 115.346 115.700 -0.737 0.000 2.475 382 S HA 0.797 5.268 4.470 0.002 0.000 0.298 382 S C -0.522 173.600 174.600 -0.797 0.000 1.119 382 S CA -0.413 57.487 58.200 -0.501 0.000 1.085 382 S CB 1.065 64.127 63.200 -0.229 0.000 1.028 382 S HN 0.217 nan 8.310 nan 0.000 0.489 383 F N 1.002 120.952 119.950 0.000 0.000 2.626 383 F HA 0.533 5.061 4.527 0.002 0.000 0.311 383 F C -0.253 175.586 175.800 0.064 0.000 1.088 383 F CA -1.099 56.976 58.000 0.124 0.000 0.949 383 F CB 0.872 39.935 39.000 0.105 0.000 1.322 383 F HN 0.248 nan 8.300 nan 0.000 0.461 384 L N 1.334 122.769 121.223 0.353 0.000 2.439 384 L HA 0.404 4.746 4.340 0.002 0.000 0.259 384 L C 0.191 177.230 176.870 0.283 0.000 1.129 384 L CA -0.911 53.946 54.840 0.028 0.000 0.803 384 L CB 0.838 42.724 42.059 -0.289 0.000 1.161 384 L HN 0.554 nan 8.230 nan 0.000 0.462 385 K N 0.718 121.291 120.400 0.290 0.000 2.319 385 K HA 0.008 4.330 4.320 0.002 0.000 0.265 385 K C 0.962 177.733 176.600 0.285 0.000 1.000 385 K CA -0.132 56.323 56.287 0.279 0.000 0.943 385 K CB 0.633 33.286 32.500 0.256 0.000 0.950 385 K HN 0.505 nan 8.250 nan 0.000 0.485 386 E N 1.327 121.651 120.200 0.207 0.000 2.130 386 E HA -0.269 4.083 4.350 0.002 0.000 0.196 386 E C 1.767 178.400 176.600 0.055 0.000 0.998 386 E CA 1.239 57.765 56.400 0.210 0.000 0.806 386 E CB -0.225 29.529 29.700 0.090 0.000 0.738 386 E HN 0.563 nan 8.360 nan 0.000 0.459 387 I N 0.384 120.848 120.570 -0.176 0.000 2.335 387 I HA -0.277 3.894 4.170 0.002 0.000 0.251 387 I C 1.541 177.369 176.117 -0.481 0.000 1.129 387 I CA 1.198 62.269 61.300 -0.382 0.000 1.402 387 I CB 0.032 37.694 38.000 -0.563 0.000 1.069 387 I HN 0.018 nan 8.210 nan 0.000 0.424 388 F N -0.521 119.362 119.950 -0.113 0.000 2.259 388 F HA -0.146 4.382 4.527 0.002 0.000 0.298 388 F C 2.006 177.657 175.800 -0.248 0.000 1.088 388 F CA 1.080 58.941 58.000 -0.231 0.000 1.358 388 F CB -0.676 38.160 39.000 -0.273 0.000 1.040 388 F HN 0.020 nan 8.300 nan 0.000 0.505 389 Y N -0.748 119.624 120.300 0.120 0.000 2.242 389 Y HA -0.188 4.364 4.550 0.002 0.000 0.291 389 Y C 2.219 177.976 175.900 -0.238 0.000 1.137 389 Y CA 0.352 58.436 58.100 -0.027 0.000 1.181 389 Y CB -0.329 38.184 38.460 0.088 0.000 0.989 389 Y HN -0.026 nan 8.280 nan 0.000 0.527 390 L N 0.520 121.702 121.223 -0.069 0.000 2.093 390 L HA -0.177 4.164 4.340 0.002 0.000 0.208 390 L C 2.033 178.644 176.870 -0.432 0.000 1.085 390 L CA 1.648 56.315 54.840 -0.289 0.000 0.755 390 L CB -0.849 40.978 42.059 -0.385 0.000 0.904 390 L HN 0.134 nan 8.230 nan 0.000 0.435 391 K N -1.726 118.518 120.400 -0.259 0.000 2.057 391 K HA -0.199 4.123 4.320 0.002 0.000 0.207 391 K C 2.177 178.835 176.600 0.098 0.000 1.049 391 K CA 1.564 57.847 56.287 -0.007 0.000 0.931 391 K CB -0.322 32.204 32.500 0.044 0.000 0.714 391 K HN 0.277 nan 8.250 nan 0.000 0.440 392 Y N -0.698 119.587 120.300 -0.026 0.000 2.181 392 Y HA -0.294 4.258 4.550 0.003 0.000 0.288 392 Y C 2.386 178.274 175.900 -0.020 0.000 1.146 392 Y CA 1.220 59.276 58.100 -0.073 0.000 1.164 392 Y CB -0.174 38.081 38.460 -0.342 0.000 0.982 392 Y HN 0.108 nan 8.280 nan 0.000 0.515 393 Y N -0.592 119.664 120.300 -0.074 0.000 2.145 393 Y HA -0.290 4.262 4.550 0.002 0.000 0.286 393 Y C 1.998 178.056 175.900 0.263 0.000 1.145 393 Y CA 1.295 59.484 58.100 0.149 0.000 1.148 393 Y CB -0.612 37.907 38.460 0.098 0.000 0.981 393 Y HN 0.011 nan 8.280 nan 0.000 0.507 394 F N -0.565 119.503 119.950 0.197 0.000 2.134 394 F HA -0.216 4.313 4.527 0.003 0.000 0.299 394 F C 2.261 178.080 175.800 0.031 0.000 1.097 394 F CA 1.008 59.103 58.000 0.159 0.000 1.264 394 F CB -1.469 37.762 39.000 0.384 0.000 1.001 394 F HN 0.201 nan 8.300 nan 0.000 0.479 395 L N 0.554 121.874 121.223 0.161 0.000 2.017 395 L HA -0.210 4.131 4.340 0.002 0.000 0.208 395 L C 2.003 178.751 176.870 -0.204 0.000 1.073 395 L CA 1.964 56.668 54.840 -0.227 0.000 0.745 395 L CB -1.087 40.816 42.059 -0.259 0.000 0.894 395 L HN -0.043 nan 8.230 nan 0.000 0.432 396 D N -0.879 119.474 120.400 -0.078 0.000 2.117 396 D HA -0.250 4.391 4.640 0.002 0.000 0.197 396 D C 2.214 178.379 176.300 -0.225 0.000 0.987 396 D CA 1.728 55.654 54.000 -0.124 0.000 0.829 396 D CB -0.214 40.562 40.800 -0.040 0.000 0.961 396 D HN 0.440 nan 8.370 nan 0.000 0.460 397 M N 0.446 119.881 119.600 -0.275 0.000 2.067 397 M HA -0.176 4.306 4.480 0.002 0.000 0.260 397 M C 1.973 178.139 176.300 -0.223 0.000 1.069 397 M CA 1.367 56.497 55.300 -0.283 0.000 1.117 397 M CB 0.011 32.414 32.600 -0.329 0.000 1.334 397 M HN -0.142 nan 8.290 nan 0.000 0.407 398 V N 0.760 120.544 119.914 -0.216 0.000 2.407 398 V HA -0.250 3.872 4.120 0.002 0.000 0.248 398 V C 2.607 178.442 176.094 -0.431 0.000 1.055 398 V CA 2.233 64.390 62.300 -0.238 0.000 1.049 398 V CB -1.506 30.230 31.823 -0.145 0.000 0.662 398 V HN 0.746 nan 8.190 nan 0.000 0.455 399 T N -1.619 112.560 114.554 -0.626 0.000 2.788 399 T HA -0.224 4.127 4.350 0.002 0.000 0.268 399 T C 1.648 176.163 174.700 -0.307 0.000 1.044 399 T CA 1.680 63.367 62.100 -0.689 0.000 1.139 399 T CB -0.369 68.154 68.868 -0.575 0.000 0.867 399 T HN 0.568 nan 8.240 nan 0.000 0.454 400 E N 1.230 121.292 120.200 -0.229 0.000 2.051 400 E HA -0.126 4.225 4.350 0.002 0.000 0.192 400 E C 2.183 178.721 176.600 -0.104 0.000 0.991 400 E CA 1.318 57.634 56.400 -0.140 0.000 0.799 400 E CB -0.152 29.469 29.700 -0.132 0.000 0.748 400 E HN 0.495 nan 8.360 nan 0.000 0.449 401 D N 0.541 120.873 120.400 -0.113 0.000 2.123 401 D HA -0.165 4.476 4.640 0.002 0.000 0.196 401 D C 1.891 178.173 176.300 -0.029 0.000 0.992 401 D CA 1.362 55.326 54.000 -0.061 0.000 0.833 401 D CB -0.316 40.450 40.800 -0.057 0.000 0.954 401 D HN 0.180 nan 8.370 nan 0.000 0.455 402 A N 1.083 123.873 122.820 -0.050 0.000 1.902 402 A HA -0.217 4.105 4.320 0.002 0.000 0.217 402 A C 2.069 179.665 177.584 0.020 0.000 1.181 402 A CA 1.532 53.578 52.037 0.015 0.000 0.623 402 A CB -0.367 18.674 19.000 0.068 0.000 0.818 402 A HN 0.166 nan 8.150 nan 0.000 0.443 403 K N -0.937 119.456 120.400 -0.011 0.000 2.097 403 K HA -0.078 4.243 4.320 0.002 0.000 0.205 403 K C 2.122 178.728 176.600 0.009 0.000 1.050 403 K CA 1.618 57.905 56.287 0.000 0.000 0.938 403 K CB -0.426 32.062 32.500 -0.019 0.000 0.718 403 K HN 0.460 nan 8.250 nan 0.000 0.442 404 T N 2.201 116.757 114.554 0.003 0.000 2.622 404 T HA -0.136 4.215 4.350 0.002 0.000 0.266 404 T C 1.876 176.605 174.700 0.049 0.000 1.047 404 T CA 1.250 63.358 62.100 0.013 0.000 1.159 404 T CB -0.248 68.624 68.868 0.006 0.000 0.863 404 T HN 0.111 nan 8.240 nan 0.000 0.422 405 L N 0.271 121.542 121.223 0.081 0.000 2.093 405 L HA -0.024 4.317 4.340 0.002 0.000 0.208 405 L C 2.494 179.458 176.870 0.155 0.000 1.085 405 L CA 0.657 55.596 54.840 0.165 0.000 0.755 405 L CB -0.582 41.574 42.059 0.161 0.000 0.904 405 L HN 0.211 nan 8.230 nan 0.000 0.435 406 L N 0.564 121.840 121.223 0.088 0.000 2.042 406 L HA -0.224 4.117 4.340 0.002 0.000 0.210 406 L C 2.544 179.453 176.870 0.065 0.000 1.076 406 L CA 1.800 56.679 54.840 0.066 0.000 0.749 406 L CB -0.535 41.547 42.059 0.038 0.000 0.893 406 L HN 0.070 nan 8.230 nan 0.000 0.432 407 K N -0.105 120.325 120.400 0.050 0.000 2.044 407 K HA -0.259 4.062 4.320 0.002 0.000 0.210 407 K C 2.142 178.764 176.600 0.036 0.000 1.049 407 K CA 1.957 58.262 56.287 0.030 0.000 0.927 407 K CB -0.320 32.187 32.500 0.012 0.000 0.713 407 K HN 0.402 nan 8.250 nan 0.000 0.443 408 E N 0.239 120.471 120.200 0.053 0.000 2.028 408 E HA -0.050 4.301 4.350 0.002 0.000 0.190 408 E C 1.911 178.592 176.600 0.134 0.000 0.984 408 E CA 1.529 57.946 56.400 0.029 0.000 0.800 408 E CB -0.245 29.421 29.700 -0.056 0.000 0.758 408 E HN 0.376 nan 8.360 nan 0.000 0.448 409 I N 0.051 120.783 120.570 0.270 0.000 2.145 409 I HA -0.442 3.729 4.170 0.002 0.000 0.244 409 I C 2.313 178.515 176.117 0.142 0.000 1.075 409 I CA 1.318 62.786 61.300 0.280 0.000 1.332 409 I CB -0.397 37.705 38.000 0.170 0.000 1.033 409 I HN 0.302 nan 8.210 nan 0.000 0.410 410 C N 0.563 119.913 119.300 0.084 0.000 2.508 410 C HA -0.091 4.371 4.460 0.002 0.000 0.280 410 C C 2.705 177.724 174.990 0.048 0.000 1.262 410 C CA 0.630 59.679 59.018 0.051 0.000 1.706 410 C CB -1.108 26.652 27.740 0.034 0.000 2.078 410 C HN 0.590 nan 8.230 nan 0.000 0.480 411 L N 1.573 122.818 121.223 0.036 0.000 2.127 411 L HA -0.034 4.307 4.340 0.002 0.000 0.211 411 L C 2.045 178.926 176.870 0.018 0.000 1.089 411 L CA 1.988 56.840 54.840 0.020 0.000 0.757 411 L CB -1.263 40.797 42.059 0.002 0.000 0.899 411 L HN 0.267 nan 8.230 nan 0.000 0.434 412 K N -0.206 120.210 120.400 0.028 0.000 2.439 412 K HA 0.008 4.329 4.320 0.002 0.000 0.197 412 K C 1.812 178.443 176.600 0.052 0.000 1.041 412 K CA 0.502 56.803 56.287 0.024 0.000 0.970 412 K CB -0.108 32.408 32.500 0.027 0.000 0.773 412 K HN 0.480 nan 8.250 nan 0.000 0.479 413 L N -0.330 120.928 121.223 0.059 0.000 1.948 413 L HA -0.135 4.206 4.340 0.002 0.000 0.212 413 L C 1.959 178.855 176.870 0.044 0.000 1.074 413 L CA 1.697 56.571 54.840 0.055 0.000 0.753 413 L CB -0.774 41.316 42.059 0.051 0.000 0.888 413 L HN 0.575 nan 8.230 nan 0.000 0.432 414 G N -1.114 107.709 108.800 0.039 0.000 2.412 414 G HA2 -0.421 3.540 3.960 0.002 0.000 0.252 414 G HA3 -0.421 3.540 3.960 0.002 0.000 0.252 414 G C 0.681 175.603 174.900 0.037 0.000 1.038 414 G CA 1.444 46.562 45.100 0.031 0.000 0.628 414 G HN 0.762 nan 8.290 nan 0.000 0.531 415 R N 0.000 120.527 120.500 0.046 0.000 2.786 415 R HA 0.000 4.341 4.340 0.002 0.000 0.208 415 R CA 0.000 56.131 56.100 0.052 0.000 0.921 415 R CB 0.000 30.343 30.300 0.072 0.000 0.687 415 R HN 0.000 nan 8.270 nan 0.000 0.535