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 3cph_1_G DATA FIRST_RESID 5 DATA SEQUENCE TIDTDYDVIV LGTGITECIL SGLLSVDGKK VLHIDKQDHY GGEAASVTLS DATA SEQUENCE QLYEKFKQNP ISKEERESKF GKDRDWNVDL IPKFLMANGE LTNILIHTDV DATA SEQUENCE TRYVDFKQVS GSYVFKQGKI YKVPANEIEA ISSPLMGIFE KRRMKKFLEW DATA SEQUENCE ISSYKEDDLS THQGLDLDKN TMDEVYYKFG LGNSTKEFIG HAMALWTNDD DATA SEQUENCE YLQQPARPSF ERILLYCQSV ARYGKSPYLY PMYGLGELPQ GFARLSAIYG DATA SEQUENCE GTYMLDTPID EVLYKKDTGK FEGVKTKLGT FKAPLVIADP TYFPEKCKST DATA SEQUENCE GQRVIRAICI LNHPVPNTSN ADSLQIIIPQ SQLGRKSDIY VAIVSDAHNV DATA SEQUENCE CSKGHYLAII STIIETDKPH IELEPAFKLL GPIEEKFMGI AELFEPREDG DATA SEQUENCE SKDNIYLSRS YDASSHFESM TDDVKDIYFR VTGHPLVLKQ R 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 5 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.743 174.700 0.072 0.000 1.109 5 T CA 0.000 62.134 62.100 0.056 0.000 1.349 5 T CB 0.000 68.896 68.868 0.047 0.000 0.612 6 I N 1.316 121.954 120.570 0.113 0.000 2.412 6 I HA 0.472 4.643 4.170 0.002 0.000 0.296 6 I C -0.513 175.700 176.117 0.161 0.000 0.987 6 I CA -0.903 60.494 61.300 0.160 0.000 1.180 6 I CB 1.111 39.274 38.000 0.271 0.000 1.340 6 I HN 0.561 nan 8.210 nan 0.000 0.455 7 D N 3.081 123.536 120.400 0.090 0.000 2.548 7 D HA 0.012 4.653 4.640 0.002 0.000 0.231 7 D C 1.209 177.551 176.300 0.069 0.000 1.142 7 D CA 0.515 54.498 54.000 -0.029 0.000 0.866 7 D CB 0.681 41.348 40.800 -0.221 0.000 1.190 7 D HN 0.796 nan 8.370 nan 0.000 0.469 8 T N -2.562 112.010 114.554 0.029 0.000 3.023 8 T HA 0.095 4.446 4.350 0.002 0.000 0.253 8 T C 0.096 174.841 174.700 0.074 0.000 1.038 8 T CA -0.404 61.840 62.100 0.239 0.000 0.962 8 T CB 0.345 69.277 68.868 0.107 0.000 1.018 8 T HN 0.071 nan 8.240 nan 0.000 0.521 9 D N 1.249 121.492 120.400 -0.261 0.000 2.303 9 D HA 0.543 5.184 4.640 0.002 0.000 0.236 9 D C -1.243 174.770 176.300 -0.479 0.000 1.068 9 D CA -0.300 53.573 54.000 -0.213 0.000 0.830 9 D CB 1.001 41.720 40.800 -0.135 0.000 1.109 9 D HN 0.319 nan 8.370 nan 0.000 0.496 10 Y N 0.328 120.659 120.300 0.051 0.000 2.570 10 Y HA 0.214 4.765 4.550 0.002 0.000 0.345 10 Y C 1.106 177.027 175.900 0.035 0.000 1.014 10 Y CA -0.941 57.178 58.100 0.031 0.000 1.063 10 Y CB 1.558 40.026 38.460 0.013 0.000 1.272 10 Y HN 0.122 nan 8.280 nan 0.000 0.477 11 D N 0.453 120.957 120.400 0.174 0.000 2.224 11 D HA 0.045 4.686 4.640 0.002 0.000 0.205 11 D C -0.446 175.914 176.300 0.101 0.000 0.965 11 D CA 1.292 55.355 54.000 0.105 0.000 0.852 11 D CB 0.387 41.228 40.800 0.069 0.000 0.947 11 D HN 0.131 nan 8.370 nan 0.000 0.494 12 V N 0.830 120.810 119.914 0.111 0.000 2.852 12 V HA 0.291 4.413 4.120 0.002 0.000 0.300 12 V C -0.619 175.473 176.094 -0.003 0.000 1.205 12 V CA -0.769 61.558 62.300 0.045 0.000 0.940 12 V CB 2.772 34.581 31.823 -0.022 0.000 1.047 12 V HN -0.169 nan 8.190 nan 0.000 0.429 13 I N 4.002 124.566 120.570 -0.010 0.000 2.377 13 I HA 0.615 4.786 4.170 0.002 0.000 0.293 13 I C -0.701 175.279 176.117 -0.229 0.000 0.987 13 I CA -0.879 60.353 61.300 -0.114 0.000 1.185 13 I CB 2.035 40.060 38.000 0.041 0.000 1.341 13 I HN 0.305 nan 8.210 nan 0.000 0.455 14 V N 7.335 127.037 119.914 -0.354 0.000 2.487 14 V HA 0.443 4.564 4.120 0.002 0.000 0.298 14 V C -0.200 175.613 176.094 -0.468 0.000 1.028 14 V CA -0.591 61.424 62.300 -0.476 0.000 0.860 14 V CB 1.842 33.198 31.823 -0.777 0.000 0.991 14 V HN 0.462 nan 8.190 nan 0.000 0.427 15 L N 4.347 125.340 121.223 -0.383 0.000 2.296 15 L HA 0.862 5.204 4.340 0.002 0.000 0.286 15 L C 0.640 177.379 176.870 -0.218 0.000 1.023 15 L CA -0.287 54.246 54.840 -0.512 0.000 0.812 15 L CB 1.515 43.019 42.059 -0.925 0.000 1.223 15 L HN 0.953 nan 8.230 nan 0.000 0.421 16 G N 1.286 110.104 108.800 0.030 0.000 3.019 16 G HA2 -0.174 3.788 3.960 0.002 0.000 0.686 16 G HA3 -0.174 3.788 3.960 0.002 0.000 0.686 16 G C 0.023 175.159 174.900 0.393 0.000 1.056 16 G CA -0.247 45.072 45.100 0.365 0.000 0.774 16 G HN 0.785 nan 8.290 nan 0.000 0.583 17 T N 0.674 115.396 114.554 0.280 0.000 3.218 17 T HA 0.615 4.966 4.350 0.002 0.000 0.241 17 T C 1.223 176.083 174.700 0.265 0.000 0.929 17 T CA 0.682 62.933 62.100 0.252 0.000 0.979 17 T CB 0.637 69.553 68.868 0.080 0.000 1.129 17 T HN 1.747 nan 8.240 nan 0.000 0.559 18 G N 0.773 109.755 108.800 0.303 0.000 2.572 18 G HA2 0.432 4.393 3.960 0.002 0.000 0.261 18 G HA3 0.432 4.393 3.960 0.002 0.000 0.261 18 G C 0.849 175.921 174.900 0.286 0.000 1.197 18 G CA -0.750 44.543 45.100 0.323 0.000 0.870 18 G HN 0.345 nan 8.290 nan 0.000 0.548 19 I N 0.305 121.007 120.570 0.220 0.000 2.264 19 I HA -0.172 3.999 4.170 0.002 0.000 0.248 19 I C 2.730 178.893 176.117 0.076 0.000 1.111 19 I CA 2.222 63.571 61.300 0.082 0.000 1.382 19 I CB -0.312 37.627 38.000 -0.102 0.000 1.060 19 I HN 0.496 nan 8.210 nan 0.000 0.418 20 T N 0.199 114.891 114.554 0.231 0.000 2.708 20 T HA -0.161 4.190 4.350 0.002 0.000 0.266 20 T C 1.740 176.497 174.700 0.096 0.000 1.037 20 T CA 1.809 63.996 62.100 0.145 0.000 1.146 20 T CB -0.237 68.740 68.868 0.182 0.000 0.865 20 T HN 0.349 nan 8.240 nan 0.000 0.435 21 E N 0.363 120.663 120.200 0.167 0.000 2.072 21 E HA -0.047 4.304 4.350 0.002 0.000 0.191 21 E C 2.466 179.217 176.600 0.253 0.000 0.985 21 E CA 0.838 57.334 56.400 0.160 0.000 0.801 21 E CB -0.618 29.209 29.700 0.211 0.000 0.750 21 E HN 0.468 nan 8.360 nan 0.000 0.452 22 C N 0.231 119.726 119.300 0.326 0.000 2.429 22 C HA -0.080 4.381 4.460 0.002 0.000 0.277 22 C C 2.533 177.616 174.990 0.156 0.000 1.262 22 C CA 0.358 59.590 59.018 0.358 0.000 1.733 22 C CB -0.893 27.020 27.740 0.290 0.000 2.010 22 C HN 0.384 nan 8.230 nan 0.000 0.483 23 I N 0.533 121.011 120.570 -0.154 0.000 2.226 23 I HA -0.215 3.956 4.170 0.002 0.000 0.245 23 I C 2.431 178.467 176.117 -0.136 0.000 1.100 23 I CA 1.479 62.499 61.300 -0.467 0.000 1.374 23 I CB -0.410 37.179 38.000 -0.685 0.000 1.057 23 I HN 0.329 nan 8.210 nan 0.000 0.413 24 L N -0.288 120.913 121.223 -0.036 0.000 1.994 24 L HA -0.257 4.085 4.340 0.002 0.000 0.208 24 L C 2.782 179.695 176.870 0.071 0.000 1.071 24 L CA 1.645 56.503 54.840 0.030 0.000 0.745 24 L CB -0.698 41.381 42.059 0.033 0.000 0.892 24 L HN 0.241 nan 8.230 nan 0.000 0.431 25 S N -0.059 115.701 115.700 0.101 0.000 2.372 25 S HA -0.218 4.253 4.470 0.002 0.000 0.227 25 S C 1.995 176.713 174.600 0.196 0.000 1.044 25 S CA 1.734 60.028 58.200 0.156 0.000 1.050 25 S CB -0.638 62.784 63.200 0.370 0.000 0.901 25 S HN 0.564 nan 8.310 nan 0.000 0.447 26 G N 1.247 110.185 108.800 0.229 0.000 2.433 26 G HA2 -0.125 3.837 3.960 0.002 0.000 0.216 26 G HA3 -0.125 3.837 3.960 0.002 0.000 0.216 26 G C 1.450 176.418 174.900 0.112 0.000 1.186 26 G CA 0.996 46.230 45.100 0.224 0.000 0.779 26 G HN 0.528 nan 8.290 nan 0.000 0.543 27 L N -0.055 121.213 121.223 0.075 0.000 2.083 27 L HA 0.003 4.344 4.340 0.002 0.000 0.209 27 L C 2.912 179.820 176.870 0.064 0.000 1.083 27 L CA 0.465 55.312 54.840 0.013 0.000 0.752 27 L CB -0.349 41.664 42.059 -0.077 0.000 0.899 27 L HN 0.180 nan 8.230 nan 0.000 0.433 28 L N -1.208 120.081 121.223 0.111 0.000 2.027 28 L HA -0.185 4.156 4.340 0.002 0.000 0.206 28 L C 2.729 179.646 176.870 0.079 0.000 1.074 28 L CA 1.094 56.000 54.840 0.109 0.000 0.745 28 L CB -0.479 41.625 42.059 0.076 0.000 0.898 28 L HN 0.181 nan 8.230 nan 0.000 0.433 29 S N -0.442 115.313 115.700 0.091 0.000 2.370 29 S HA -0.163 4.308 4.470 0.002 0.000 0.226 29 S C 2.028 176.671 174.600 0.073 0.000 1.033 29 S CA 1.305 59.577 58.200 0.120 0.000 1.011 29 S CB -0.285 63.028 63.200 0.189 0.000 0.852 29 S HN 0.169 nan 8.310 nan 0.000 0.457 30 V N 2.382 122.244 119.914 -0.087 0.000 2.392 30 V HA -0.186 3.935 4.120 0.002 0.000 0.249 30 V C 1.922 177.962 176.094 -0.090 0.000 1.059 30 V CA 1.757 63.868 62.300 -0.314 0.000 1.051 30 V CB -0.697 30.888 31.823 -0.397 0.000 0.658 30 V HN 0.373 nan 8.190 nan 0.000 0.455 31 D N -0.095 120.299 120.400 -0.009 0.000 2.309 31 D HA 0.031 4.672 4.640 0.002 0.000 0.212 31 D C 1.832 178.157 176.300 0.040 0.000 0.968 31 D CA 1.457 55.474 54.000 0.029 0.000 0.882 31 D CB 0.190 41.029 40.800 0.066 0.000 0.918 31 D HN 0.584 nan 8.370 nan 0.000 0.503 32 G N -0.386 108.452 108.800 0.063 0.000 2.192 32 G HA2 -0.204 3.757 3.960 0.002 0.000 0.193 32 G HA3 -0.204 3.757 3.960 0.002 0.000 0.193 32 G C 0.386 175.328 174.900 0.070 0.000 0.999 32 G CA -0.327 44.818 45.100 0.076 0.000 0.659 32 G HN 0.102 nan 8.290 nan 0.000 0.503 33 K N 0.412 120.851 120.400 0.065 0.000 2.120 33 K HA 0.442 4.763 4.320 0.002 0.000 0.245 33 K C 0.155 176.808 176.600 0.087 0.000 1.024 33 K CA -0.387 55.937 56.287 0.061 0.000 0.906 33 K CB 0.849 33.375 32.500 0.044 0.000 1.051 33 K HN 0.263 nan 8.250 nan 0.000 0.491 34 K N 1.621 122.080 120.400 0.098 0.000 2.414 34 K HA 0.214 4.535 4.320 0.002 0.000 0.251 34 K C -0.985 175.716 176.600 0.167 0.000 1.037 34 K CA -0.383 55.990 56.287 0.143 0.000 0.980 34 K CB 0.564 33.150 32.500 0.143 0.000 1.280 34 K HN 0.236 nan 8.250 nan 0.000 0.451 35 V N 4.517 124.487 119.914 0.093 0.000 2.567 35 V HA 0.332 4.453 4.120 0.002 0.000 0.289 35 V C -0.251 175.725 176.094 -0.197 0.000 1.049 35 V CA -0.980 61.304 62.300 -0.027 0.000 0.969 35 V CB 1.251 33.056 31.823 -0.031 0.000 0.995 35 V HN 0.590 nan 8.190 nan 0.000 0.471 36 L N 3.869 124.831 121.223 -0.435 0.000 2.333 36 L HA 0.574 4.915 4.340 0.002 0.000 0.280 36 L C -0.724 175.837 176.870 -0.515 0.000 1.004 36 L CA -0.095 54.323 54.840 -0.703 0.000 0.820 36 L CB 1.349 42.632 42.059 -1.293 0.000 1.247 36 L HN 0.780 nan 8.230 nan 0.000 0.416 37 H N 4.889 123.547 119.070 -0.686 0.000 2.708 37 H HA 0.656 5.213 4.556 0.002 0.000 0.320 37 H C -1.119 173.913 175.328 -0.494 0.000 0.991 37 H CA -0.658 55.001 56.048 -0.649 0.000 1.243 37 H CB 1.139 30.251 29.762 -1.083 0.000 1.446 37 H HN 0.669 nan 8.280 nan 0.000 0.502 38 I N 3.627 124.139 120.570 -0.096 0.000 2.603 38 I HA 0.255 4.426 4.170 0.002 0.000 0.300 38 I C -0.722 175.373 176.117 -0.038 0.000 1.017 38 I CA -0.571 60.661 61.300 -0.113 0.000 1.098 38 I CB 1.978 39.883 38.000 -0.158 0.000 1.279 38 I HN 0.579 nan 8.210 nan 0.000 0.437 39 D N 3.269 123.651 120.400 -0.031 0.000 2.936 39 D HA 0.184 4.826 4.640 0.002 0.000 0.238 39 D C 0.242 176.560 176.300 0.030 0.000 1.248 39 D CA -0.513 53.507 54.000 0.033 0.000 0.903 39 D CB 2.024 42.794 40.800 -0.050 0.000 1.544 39 D HN 0.606 nan 8.370 nan 0.000 0.543 40 K N 1.810 122.288 120.400 0.130 0.000 2.147 40 K HA -0.060 4.261 4.320 0.002 0.000 0.205 40 K C 0.699 177.288 176.600 -0.018 0.000 1.049 40 K CA 0.767 57.095 56.287 0.067 0.000 0.936 40 K CB 0.134 32.689 32.500 0.092 0.000 0.722 40 K HN 0.353 nan 8.250 nan 0.000 0.446 41 Q N 1.487 121.239 119.800 -0.080 0.000 2.312 41 Q HA 0.017 4.358 4.340 0.002 0.000 0.236 41 Q C -0.224 175.665 176.000 -0.186 0.000 0.965 41 Q CA -0.210 55.490 55.803 -0.172 0.000 0.894 41 Q CB 0.953 29.475 28.738 -0.360 0.000 1.225 41 Q HN 0.309 nan 8.270 nan 0.000 0.478 42 D N 0.104 120.449 120.400 -0.092 0.000 2.352 42 D HA -0.037 4.605 4.640 0.002 0.000 0.236 42 D C -0.259 176.078 176.300 0.061 0.000 1.148 42 D CA 0.147 54.150 54.000 0.004 0.000 0.844 42 D CB -0.013 40.833 40.800 0.076 0.000 0.933 42 D HN 0.574 nan 8.370 nan 0.000 0.507 43 H N -3.311 115.715 119.070 -0.073 0.000 3.037 43 H HA 0.219 4.776 4.556 0.002 0.000 0.336 43 H C -1.309 173.975 175.328 -0.072 0.000 1.323 43 H CA -0.958 55.058 56.048 -0.052 0.000 1.159 43 H CB -0.357 29.421 29.762 0.026 0.000 1.882 43 H HN -0.162 nan 8.280 nan 0.000 0.535 44 Y N 0.126 120.490 120.300 0.107 0.000 2.379 44 Y HA 0.363 4.914 4.550 0.002 0.000 0.337 44 Y C 1.748 177.724 175.900 0.127 0.000 1.238 44 Y CA 2.207 60.340 58.100 0.055 0.000 1.405 44 Y CB 0.844 39.314 38.460 0.018 0.000 1.310 44 Y HN 1.056 nan 8.280 nan 0.000 0.569 45 G N -0.394 108.562 108.800 0.261 0.000 2.428 45 G HA2 0.065 4.026 3.960 0.002 0.000 0.199 45 G HA3 0.065 4.026 3.960 0.002 0.000 0.199 45 G C 0.731 175.751 174.900 0.200 0.000 1.005 45 G CA -0.012 45.221 45.100 0.222 0.000 0.671 45 G HN 1.616 nan 8.290 nan 0.000 0.485 46 G N 0.620 109.518 108.800 0.163 0.000 2.596 46 G HA2 -0.262 3.699 3.960 0.002 0.000 0.295 46 G HA3 -0.262 3.699 3.960 0.002 0.000 0.295 46 G C 0.840 175.858 174.900 0.196 0.000 1.240 46 G CA 1.200 46.402 45.100 0.171 0.000 0.985 46 G HN 0.930 nan 8.290 nan 0.000 0.555 47 E N 0.464 120.817 120.200 0.255 0.000 2.204 47 E HA 0.084 4.435 4.350 0.002 0.000 0.194 47 E C 2.477 179.210 176.600 0.221 0.000 0.989 47 E CA 1.532 58.086 56.400 0.257 0.000 0.824 47 E CB -0.493 29.404 29.700 0.328 0.000 0.756 47 E HN 1.043 nan 8.360 nan 0.000 0.477 48 A N 0.706 123.626 122.820 0.167 0.000 2.462 48 A HA 0.473 4.795 4.320 0.002 0.000 0.261 48 A C 0.891 178.518 177.584 0.072 0.000 1.323 48 A CA 0.241 52.287 52.037 0.016 0.000 0.913 48 A CB -0.214 18.612 19.000 -0.290 0.000 1.028 48 A HN 0.110 nan 8.150 nan 0.000 0.511 49 A N 0.293 123.196 122.820 0.138 0.000 2.483 49 A HA 0.489 4.810 4.320 0.002 0.000 0.238 49 A C 0.584 178.235 177.584 0.111 0.000 1.070 49 A CA 0.087 52.220 52.037 0.161 0.000 0.770 49 A CB 0.043 19.201 19.000 0.264 0.000 1.008 49 A HN 0.437 nan 8.150 nan 0.000 0.497 50 S N 0.187 115.943 115.700 0.094 0.000 2.499 50 S HA 0.507 4.978 4.470 0.002 0.000 0.279 50 S C 0.092 174.711 174.600 0.033 0.000 1.219 50 S CA -0.255 57.987 58.200 0.069 0.000 1.062 50 S CB 0.954 64.198 63.200 0.074 0.000 0.978 50 S HN 1.386 nan 8.310 nan 0.000 0.489 51 V N 0.430 120.348 119.914 0.007 0.000 2.960 51 V HA 0.833 4.954 4.120 0.002 0.000 0.315 51 V C 0.387 176.468 176.094 -0.022 0.000 1.087 51 V CA -1.042 61.221 62.300 -0.062 0.000 0.982 51 V CB 1.235 32.995 31.823 -0.105 0.000 1.039 51 V HN 0.867 nan 8.190 nan 0.000 0.437 52 T N 0.609 115.139 114.554 -0.040 0.000 2.701 52 T HA 0.239 4.590 4.350 0.002 0.000 0.303 52 T C 0.903 175.556 174.700 -0.078 0.000 1.030 52 T CA 0.539 62.643 62.100 0.007 0.000 1.010 52 T CB 0.774 69.642 68.868 -0.000 0.000 1.007 52 T HN 0.949 nan 8.240 nan 0.000 0.532 53 L N 1.278 122.412 121.223 -0.149 0.000 2.044 53 L HA 0.027 4.368 4.340 0.002 0.000 0.205 53 L C 2.866 179.629 176.870 -0.180 0.000 1.075 53 L CA 2.466 57.074 54.840 -0.385 0.000 0.747 53 L CB -1.519 40.001 42.059 -0.898 0.000 0.903 53 L HN 0.991 nan 8.230 nan 0.000 0.435 54 S N -1.069 114.581 115.700 -0.083 0.000 2.374 54 S HA -0.333 4.138 4.470 0.002 0.000 0.227 54 S C 1.923 176.532 174.600 0.015 0.000 1.037 54 S CA 1.653 59.862 58.200 0.016 0.000 1.024 54 S CB -0.862 62.321 63.200 -0.028 0.000 0.861 54 S HN 0.663 nan 8.310 nan 0.000 0.456 55 Q N 0.169 119.934 119.800 -0.058 0.000 2.170 55 Q HA 0.064 4.405 4.340 0.002 0.000 0.203 55 Q C 2.164 178.087 176.000 -0.129 0.000 0.976 55 Q CA 1.182 56.932 55.803 -0.088 0.000 0.858 55 Q CB -0.330 28.334 28.738 -0.122 0.000 0.907 55 Q HN 0.452 nan 8.270 nan 0.000 0.433 56 L N -0.801 120.308 121.223 -0.190 0.000 2.046 56 L HA -0.183 4.158 4.340 0.002 0.000 0.208 56 L C 1.689 178.444 176.870 -0.191 0.000 1.077 56 L CA 1.759 56.406 54.840 -0.323 0.000 0.747 56 L CB -0.466 41.152 42.059 -0.735 0.000 0.896 56 L HN 0.215 nan 8.230 nan 0.000 0.432 57 Y N -0.429 119.839 120.300 -0.053 0.000 2.181 57 Y HA -0.258 4.292 4.550 0.001 0.000 0.288 57 Y C 2.667 178.606 175.900 0.065 0.000 1.146 57 Y CA 1.737 59.931 58.100 0.157 0.000 1.164 57 Y CB -0.288 38.230 38.460 0.097 0.000 0.982 57 Y HN 0.228 nan 8.280 nan 0.000 0.515 58 E N 0.291 120.570 120.200 0.131 0.000 2.204 58 E HA -0.173 4.178 4.350 0.002 0.000 0.195 58 E C 1.982 178.551 176.600 -0.051 0.000 0.990 58 E CA 1.251 57.672 56.400 0.034 0.000 0.821 58 E CB -0.033 29.662 29.700 -0.008 0.000 0.750 58 E HN 0.301 nan 8.360 nan 0.000 0.477 59 K N -1.699 118.594 120.400 -0.178 0.000 2.166 59 K HA 0.029 4.350 4.320 0.002 0.000 0.201 59 K C 0.641 176.965 176.600 -0.460 0.000 1.052 59 K CA 0.783 56.793 56.287 -0.463 0.000 0.969 59 K CB 0.152 32.127 32.500 -0.875 0.000 0.761 59 K HN 0.105 nan 8.250 nan 0.000 0.459 60 F N 0.218 120.227 119.950 0.099 0.000 2.728 60 F HA 0.287 4.816 4.527 0.002 0.000 0.314 60 F C 0.186 176.057 175.800 0.118 0.000 1.094 60 F CA -0.309 57.765 58.000 0.123 0.000 1.217 60 F CB 0.637 39.750 39.000 0.187 0.000 1.056 60 F HN -0.350 nan 8.300 nan 0.000 0.577 61 K N 0.778 121.345 120.400 0.278 0.000 2.156 61 K HA 0.325 4.646 4.320 0.002 0.000 0.254 61 K C 0.768 177.452 176.600 0.141 0.000 0.950 61 K CA -0.369 56.040 56.287 0.204 0.000 0.849 61 K CB 1.649 34.322 32.500 0.288 0.000 1.100 61 K HN -0.088 nan 8.250 nan 0.000 0.434 62 Q N 0.512 120.371 119.800 0.099 0.000 2.123 62 Q HA 0.059 4.401 4.340 0.002 0.000 0.196 62 Q C -0.228 175.808 176.000 0.059 0.000 0.958 62 Q CA 1.132 56.975 55.803 0.067 0.000 0.841 62 Q CB 0.340 29.105 28.738 0.045 0.000 0.915 62 Q HN 0.406 nan 8.270 nan 0.000 0.455 63 N N 1.517 120.256 118.700 0.065 0.000 2.776 63 N HA 0.286 5.027 4.740 0.002 0.000 0.245 63 N C -2.549 172.995 175.510 0.057 0.000 1.121 63 N CA -1.103 51.975 53.050 0.046 0.000 0.852 63 N CB 1.405 39.908 38.487 0.027 0.000 1.142 63 N HN -0.008 nan 8.380 nan 0.000 0.514 64 P HA 0.138 nan 4.420 nan 0.000 0.268 64 P C 0.705 177.947 177.300 -0.096 0.000 1.205 64 P CA -0.274 62.838 63.100 0.020 0.000 0.771 64 P CB 0.735 32.453 31.700 0.028 0.000 0.858 65 I N -0.950 119.465 120.570 -0.258 0.000 3.079 65 I HA 0.294 4.465 4.170 0.002 0.000 0.295 65 I C 0.518 176.515 176.117 -0.199 0.000 1.094 65 I CA -0.781 60.384 61.300 -0.224 0.000 1.295 65 I CB 0.589 38.426 38.000 -0.272 0.000 1.443 65 I HN 0.335 nan 8.210 nan 0.000 0.607 66 S N 2.321 117.945 115.700 -0.128 0.000 2.576 66 S HA 0.067 4.538 4.470 0.002 0.000 0.272 66 S C 0.951 175.487 174.600 -0.107 0.000 1.352 66 S CA -0.191 57.952 58.200 -0.094 0.000 1.021 66 S CB 1.167 64.331 63.200 -0.061 0.000 0.887 66 S HN 0.915 nan 8.310 nan 0.000 0.542 67 K N 1.164 121.517 120.400 -0.077 0.000 2.044 67 K HA -0.236 4.085 4.320 0.002 0.000 0.210 67 K C 1.778 178.351 176.600 -0.045 0.000 1.049 67 K CA 2.181 58.431 56.287 -0.061 0.000 0.927 67 K CB -0.366 32.112 32.500 -0.037 0.000 0.713 67 K HN 0.762 nan 8.250 nan 0.000 0.443 68 E N 0.515 120.693 120.200 -0.036 0.000 2.077 68 E HA -0.194 4.157 4.350 0.002 0.000 0.193 68 E C 1.932 178.516 176.600 -0.026 0.000 0.989 68 E CA 1.494 57.880 56.400 -0.023 0.000 0.800 68 E CB -0.034 29.654 29.700 -0.020 0.000 0.746 68 E HN 0.414 nan 8.360 nan 0.000 0.452 69 E N 0.609 120.784 120.200 -0.042 0.000 2.047 69 E HA -0.196 4.155 4.350 0.002 0.000 0.191 69 E C 2.232 178.812 176.600 -0.032 0.000 0.987 69 E CA 0.691 57.066 56.400 -0.042 0.000 0.799 69 E CB 0.029 29.697 29.700 -0.053 0.000 0.752 69 E HN 0.066 nan 8.360 nan 0.000 0.449 70 R N 0.571 121.046 120.500 -0.043 0.000 2.091 70 R HA -0.178 4.163 4.340 0.002 0.000 0.238 70 R C 2.008 178.357 176.300 0.081 0.000 1.136 70 R CA 1.874 57.993 56.100 0.031 0.000 0.959 70 R CB -0.018 30.233 30.300 -0.082 0.000 0.856 70 R HN 0.228 nan 8.270 nan 0.000 0.437 71 E N -0.418 119.801 120.200 0.032 0.000 2.158 71 E HA -0.097 4.254 4.350 0.002 0.000 0.191 71 E C 1.944 178.578 176.600 0.056 0.000 0.982 71 E CA 1.268 57.702 56.400 0.057 0.000 0.823 71 E CB 0.178 29.900 29.700 0.038 0.000 0.766 71 E HN 0.460 nan 8.360 nan 0.000 0.468 72 S N 1.002 116.713 115.700 0.017 0.000 2.406 72 S HA -0.094 4.377 4.470 0.002 0.000 0.228 72 S C 1.899 176.482 174.600 -0.029 0.000 1.020 72 S CA 0.798 59.000 58.200 0.003 0.000 0.965 72 S CB -0.010 63.182 63.200 -0.013 0.000 0.798 72 S HN 0.043 nan 8.310 nan 0.000 0.488 73 K N -0.428 119.907 120.400 -0.108 0.000 2.186 73 K HA 0.218 4.539 4.320 0.002 0.000 0.202 73 K C 0.568 176.891 176.600 -0.461 0.000 1.052 73 K CA 0.891 56.964 56.287 -0.357 0.000 0.965 73 K CB 0.056 32.222 32.500 -0.556 0.000 0.746 73 K HN 0.434 nan 8.250 nan 0.000 0.457 74 F N -1.177 118.850 119.950 0.128 0.000 2.856 74 F HA 0.311 4.838 4.527 0.002 0.000 0.338 74 F C 0.730 176.677 175.800 0.245 0.000 1.005 74 F CA 0.305 58.376 58.000 0.117 0.000 1.155 74 F CB 1.291 40.207 39.000 -0.141 0.000 1.010 74 F HN 0.124 nan 8.300 nan 0.000 0.587 75 G N 1.087 110.079 108.800 0.320 0.000 2.610 75 G HA2 -0.117 3.844 3.960 0.002 0.000 0.304 75 G HA3 -0.117 3.844 3.960 0.002 0.000 0.304 75 G C -0.838 174.206 174.900 0.240 0.000 1.309 75 G CA -1.129 44.145 45.100 0.289 0.000 0.906 75 G HN -0.035 nan 8.290 nan 0.000 0.521 76 K N 0.327 120.863 120.400 0.227 0.000 2.249 76 K HA 0.227 4.548 4.320 0.002 0.000 0.280 76 K C 0.774 177.512 176.600 0.229 0.000 1.033 76 K CA -0.486 55.901 56.287 0.166 0.000 0.946 76 K CB 1.219 33.795 32.500 0.126 0.000 1.005 76 K HN 0.494 nan 8.250 nan 0.000 0.469 77 D N 2.322 122.802 120.400 0.134 0.000 2.220 77 D HA -0.207 4.434 4.640 0.002 0.000 0.198 77 D C 1.667 178.092 176.300 0.209 0.000 1.001 77 D CA 1.437 55.521 54.000 0.140 0.000 0.875 77 D CB 0.186 41.016 40.800 0.049 0.000 0.921 77 D HN 0.552 nan 8.370 nan 0.000 0.454 78 R N 0.287 120.885 120.500 0.164 0.000 2.285 78 R HA -0.031 4.310 4.340 0.002 0.000 0.213 78 R C 0.927 177.323 176.300 0.161 0.000 1.068 78 R CA 1.048 57.231 56.100 0.138 0.000 1.004 78 R CB -0.048 30.310 30.300 0.096 0.000 0.873 78 R HN 0.019 nan 8.270 nan 0.000 0.467 79 D N -0.466 120.058 120.400 0.207 0.000 2.354 79 D HA 0.003 4.644 4.640 0.002 0.000 0.209 79 D C -0.536 175.733 176.300 -0.052 0.000 1.015 79 D CA 0.493 54.536 54.000 0.071 0.000 0.867 79 D CB 0.126 40.933 40.800 0.012 0.000 0.933 79 D HN 0.195 nan 8.370 nan 0.000 0.520 80 W N 1.699 123.008 121.300 0.016 0.000 2.391 80 W HA 0.387 5.049 4.660 0.003 0.000 0.311 80 W C 0.166 176.684 176.519 -0.002 0.000 1.087 80 W CA -0.611 56.727 57.345 -0.013 0.000 1.209 80 W CB 0.814 30.242 29.460 -0.053 0.000 1.273 80 W HN -0.316 nan 8.180 nan 0.000 0.482 81 N N 3.214 122.013 118.700 0.165 0.000 2.675 81 N HA 0.202 4.943 4.740 0.002 0.000 0.254 81 N C -1.696 173.880 175.510 0.111 0.000 1.224 81 N CA -0.312 52.815 53.050 0.128 0.000 0.777 81 N CB 1.732 40.295 38.487 0.127 0.000 1.256 81 N HN 0.053 nan 8.380 nan 0.000 0.531 82 V N 1.555 121.533 119.914 0.106 0.000 2.333 82 V HA 0.169 4.290 4.120 0.002 0.000 0.274 82 V C 0.082 176.211 176.094 0.058 0.000 1.028 82 V CA -0.849 61.500 62.300 0.081 0.000 0.851 82 V CB 1.141 33.002 31.823 0.063 0.000 1.000 82 V HN 0.349 nan 8.190 nan 0.000 0.456 83 D N 3.865 124.304 120.400 0.064 0.000 2.525 83 D HA 0.030 4.671 4.640 0.002 0.000 0.235 83 D C 1.033 177.359 176.300 0.043 0.000 1.137 83 D CA 0.349 54.381 54.000 0.053 0.000 0.868 83 D CB 1.288 42.113 40.800 0.041 0.000 1.180 83 D HN 0.369 nan 8.370 nan 0.000 0.465 84 L N 1.717 122.981 121.223 0.068 0.000 2.307 84 L HA 0.151 4.492 4.340 0.002 0.000 0.211 84 L C 0.734 177.641 176.870 0.062 0.000 1.099 84 L CA 0.649 55.554 54.840 0.109 0.000 0.816 84 L CB 0.064 42.222 42.059 0.165 0.000 0.952 84 L HN 0.278 nan 8.230 nan 0.000 0.455 85 I N 1.005 121.583 120.570 0.015 0.000 2.500 85 I HA 0.263 4.434 4.170 0.002 0.000 0.286 85 I C -2.472 173.572 176.117 -0.121 0.000 1.063 85 I CA -1.823 59.457 61.300 -0.034 0.000 1.062 85 I CB 2.424 40.419 38.000 -0.008 0.000 1.223 85 I HN -0.223 nan 8.210 nan 0.000 0.435 86 P HA 0.275 nan 4.420 nan 0.000 0.282 86 P C -1.159 175.885 177.300 -0.428 0.000 1.274 86 P CA -0.276 62.652 63.100 -0.287 0.000 0.770 86 P CB 0.947 32.481 31.700 -0.277 0.000 0.867 87 K N 3.051 123.144 120.400 -0.512 0.000 2.508 87 K HA 0.538 4.859 4.320 0.002 0.000 0.260 87 K C -0.667 175.606 176.600 -0.547 0.000 0.949 87 K CA -0.554 55.341 56.287 -0.654 0.000 0.834 87 K CB 2.131 33.971 32.500 -1.100 0.000 1.365 87 K HN 0.348 nan 8.250 nan 0.000 0.437 88 F N 0.360 120.183 119.950 -0.213 0.000 2.639 88 F HA 0.505 5.034 4.527 0.002 0.000 0.339 88 F C -0.356 175.545 175.800 0.168 0.000 1.071 88 F CA -1.389 56.606 58.000 -0.009 0.000 0.994 88 F CB 1.373 40.188 39.000 -0.309 0.000 1.341 88 F HN 0.086 nan 8.300 nan 0.000 0.498 89 L N 2.609 124.138 121.223 0.509 0.000 2.298 89 L HA 0.361 4.702 4.340 0.002 0.000 0.284 89 L C -0.329 176.694 176.870 0.255 0.000 1.013 89 L CA -0.373 54.684 54.840 0.361 0.000 0.824 89 L CB 1.254 43.443 42.059 0.216 0.000 1.221 89 L HN 0.427 nan 8.230 nan 0.000 0.418 90 M N 2.274 121.957 119.600 0.138 0.000 2.284 90 M HA 0.013 4.494 4.480 0.002 0.000 0.351 90 M C 1.448 177.697 176.300 -0.085 0.000 1.443 90 M CA 0.250 55.510 55.300 -0.068 0.000 1.031 90 M CB 0.874 33.331 32.600 -0.237 0.000 1.893 90 M HN 0.867 nan 8.290 nan 0.000 0.456 91 A N 4.359 127.099 122.820 -0.134 0.000 1.917 91 A HA -0.188 4.133 4.320 0.002 0.000 0.219 91 A C 1.615 179.134 177.584 -0.107 0.000 1.182 91 A CA 2.209 54.201 52.037 -0.076 0.000 0.633 91 A CB -0.443 18.502 19.000 -0.092 0.000 0.819 91 A HN 0.861 nan 8.150 nan 0.000 0.448 92 N N -0.720 117.878 118.700 -0.170 0.000 2.279 92 N HA 0.295 5.036 4.740 0.002 0.000 0.226 92 N C 0.590 176.026 175.510 -0.124 0.000 1.126 92 N CA 0.530 53.487 53.050 -0.156 0.000 0.846 92 N CB 0.074 38.448 38.487 -0.188 0.000 1.050 92 N HN 0.424 nan 8.380 nan 0.000 0.502 93 G N -0.318 108.416 108.800 -0.111 0.000 2.653 93 G HA2 -0.021 3.940 3.960 0.002 0.000 0.265 93 G HA3 -0.021 3.940 3.960 0.002 0.000 0.265 93 G C 0.653 175.523 174.900 -0.050 0.000 1.237 93 G CA -0.193 44.855 45.100 -0.087 0.000 0.946 93 G HN 0.276 nan 8.290 nan 0.000 0.522 94 E N -1.045 119.138 120.200 -0.027 0.000 2.122 94 E HA -0.040 4.311 4.350 0.002 0.000 0.190 94 E C 2.340 178.933 176.600 -0.013 0.000 0.977 94 E CA 0.125 56.510 56.400 -0.026 0.000 0.820 94 E CB -0.176 29.512 29.700 -0.021 0.000 0.770 94 E HN 0.301 nan 8.360 nan 0.000 0.462 95 L N 0.618 121.848 121.223 0.012 0.000 2.127 95 L HA -0.128 4.213 4.340 0.002 0.000 0.211 95 L C 2.301 179.191 176.870 0.032 0.000 1.089 95 L CA 2.521 57.365 54.840 0.008 0.000 0.757 95 L CB -1.107 40.950 42.059 -0.004 0.000 0.899 95 L HN 0.357 nan 8.230 nan 0.000 0.434 96 T N -2.807 111.746 114.554 -0.001 0.000 2.942 96 T HA -0.131 4.221 4.350 0.002 0.000 0.265 96 T C 1.843 176.551 174.700 0.014 0.000 1.062 96 T CA 1.152 63.233 62.100 -0.032 0.000 1.139 96 T CB -0.539 68.269 68.868 -0.100 0.000 0.883 96 T HN 0.428 nan 8.240 nan 0.000 0.468 97 N N 1.042 119.749 118.700 0.011 0.000 2.166 97 N HA 0.042 4.783 4.740 0.002 0.000 0.186 97 N C 1.778 177.328 175.510 0.067 0.000 1.019 97 N CA 1.348 54.419 53.050 0.036 0.000 0.856 97 N CB -0.523 37.944 38.487 -0.033 0.000 0.993 97 N HN 0.557 nan 8.380 nan 0.000 0.426 98 I N -0.017 120.579 120.570 0.043 0.000 2.202 98 I HA -0.244 3.927 4.170 0.002 0.000 0.242 98 I C 2.028 178.261 176.117 0.193 0.000 1.091 98 I CA 0.706 62.063 61.300 0.095 0.000 1.368 98 I CB -0.295 37.749 38.000 0.073 0.000 1.058 98 I HN 0.178 nan 8.210 nan 0.000 0.410 99 L N 0.516 121.854 121.223 0.192 0.000 2.013 99 L HA -0.281 4.060 4.340 0.002 0.000 0.212 99 L C 2.522 179.418 176.870 0.043 0.000 1.073 99 L CA 1.750 56.658 54.840 0.112 0.000 0.753 99 L CB -0.464 41.647 42.059 0.088 0.000 0.890 99 L HN 0.221 nan 8.230 nan 0.000 0.432 100 I N -1.400 119.212 120.570 0.069 0.000 2.202 100 I HA -0.306 3.865 4.170 0.002 0.000 0.242 100 I C 2.396 178.529 176.117 0.027 0.000 1.091 100 I CA 1.298 62.621 61.300 0.039 0.000 1.368 100 I CB -0.363 37.673 38.000 0.061 0.000 1.058 100 I HN 0.244 nan 8.210 nan 0.000 0.410 101 H N -0.106 118.959 119.070 -0.008 0.000 2.457 101 H HA -0.093 4.464 4.556 0.002 0.000 0.294 101 H C 2.152 177.474 175.328 -0.009 0.000 1.064 101 H CA 1.808 57.850 56.048 -0.010 0.000 1.330 101 H CB -0.128 29.628 29.762 -0.010 0.000 1.395 101 H HN 0.371 nan 8.280 nan 0.000 0.541 102 T N -3.148 111.473 114.554 0.112 0.000 3.107 102 T HA 0.024 4.375 4.350 0.002 0.000 0.249 102 T C 0.408 175.102 174.700 -0.010 0.000 1.096 102 T CA 0.303 62.440 62.100 0.061 0.000 1.012 102 T CB 0.126 69.070 68.868 0.127 0.000 0.977 102 T HN 0.180 nan 8.240 nan 0.000 0.527 103 D N -0.002 120.363 120.400 -0.057 0.000 3.039 103 D HA -0.137 4.504 4.640 0.002 0.000 0.222 103 D C 0.988 177.082 176.300 -0.342 0.000 1.179 103 D CA 0.571 54.483 54.000 -0.147 0.000 0.880 103 D CB -1.613 39.128 40.800 -0.098 0.000 1.115 103 D HN 0.424 nan 8.370 nan 0.000 0.416 104 V N 0.487 120.197 119.914 -0.340 0.000 3.141 104 V HA -0.201 3.920 4.120 0.002 0.000 0.265 104 V C 2.593 178.383 176.094 -0.508 0.000 1.126 104 V CA 2.124 64.094 62.300 -0.549 0.000 1.141 104 V CB -0.510 30.918 31.823 -0.658 0.000 0.743 104 V HN 0.533 nan 8.190 nan 0.000 0.492 105 T N -1.081 113.301 114.554 -0.286 0.000 2.848 105 T HA -0.306 4.045 4.350 0.002 0.000 0.269 105 T C 1.834 176.374 174.700 -0.267 0.000 1.081 105 T CA 1.479 63.493 62.100 -0.144 0.000 1.125 105 T CB -0.471 68.361 68.868 -0.061 0.000 0.848 105 T HN 0.498 nan 8.240 nan 0.000 0.503 106 R N 0.070 120.254 120.500 -0.528 0.000 2.189 106 R HA 0.057 4.398 4.340 0.002 0.000 0.218 106 R C 1.300 177.360 176.300 -0.400 0.000 1.074 106 R CA 1.215 57.004 56.100 -0.517 0.000 0.991 106 R CB -0.250 29.654 30.300 -0.660 0.000 0.883 106 R HN 0.657 nan 8.270 nan 0.000 0.457 107 Y N -1.067 119.147 120.300 -0.144 0.000 2.507 107 Y HA 0.321 4.872 4.550 0.002 0.000 0.254 107 Y C -0.047 175.728 175.900 -0.208 0.000 1.171 107 Y CA -0.797 57.197 58.100 -0.178 0.000 1.238 107 Y CB 1.062 39.397 38.460 -0.209 0.000 1.148 107 Y HN -0.263 nan 8.280 nan 0.000 0.525 108 V N 0.573 120.383 119.914 -0.173 0.000 2.777 108 V HA 0.244 4.365 4.120 0.002 0.000 0.306 108 V C -1.222 174.601 176.094 -0.451 0.000 1.112 108 V CA -1.100 61.001 62.300 -0.332 0.000 0.917 108 V CB 2.388 33.961 31.823 -0.416 0.000 1.018 108 V HN -0.002 nan 8.190 nan 0.000 0.426 109 D N 2.900 123.019 120.400 -0.470 0.000 2.185 109 D HA 0.662 5.303 4.640 0.002 0.000 0.247 109 D C -1.098 174.872 176.300 -0.550 0.000 1.027 109 D CA 0.028 53.813 54.000 -0.359 0.000 0.861 109 D CB 2.173 42.895 40.800 -0.130 0.000 1.202 109 D HN 0.266 nan 8.370 nan 0.000 0.453 110 F N 0.812 120.749 119.950 -0.022 0.000 2.532 110 F HA 0.396 4.924 4.527 0.002 0.000 0.321 110 F C 0.796 176.602 175.800 0.009 0.000 1.089 110 F CA -0.827 57.172 58.000 -0.000 0.000 0.926 110 F CB 1.844 40.825 39.000 -0.032 0.000 1.168 110 F HN -0.198 nan 8.300 nan 0.000 0.459 111 K N 1.511 122.076 120.400 0.275 0.000 2.156 111 K HA 0.386 4.707 4.320 0.002 0.000 0.250 111 K C -0.582 176.139 176.600 0.201 0.000 0.955 111 K CA -1.000 55.410 56.287 0.204 0.000 0.855 111 K CB 1.625 34.272 32.500 0.244 0.000 1.101 111 K HN 0.632 nan 8.250 nan 0.000 0.434 112 Q N 0.984 120.851 119.800 0.112 0.000 2.392 112 Q HA 0.118 4.460 4.340 0.002 0.000 0.262 112 Q C -0.466 175.593 176.000 0.099 0.000 1.003 112 Q CA -0.275 55.578 55.803 0.083 0.000 0.888 112 Q CB 1.086 29.851 28.738 0.045 0.000 1.260 112 Q HN 0.260 nan 8.270 nan 0.000 0.435 113 V N 2.224 122.160 119.914 0.036 0.000 2.583 113 V HA -0.035 4.086 4.120 0.002 0.000 0.287 113 V C 0.971 177.080 176.094 0.025 0.000 1.051 113 V CA 0.311 62.591 62.300 -0.034 0.000 1.010 113 V CB 1.546 33.192 31.823 -0.296 0.000 0.988 113 V HN 0.900 nan 8.190 nan 0.000 0.478 114 S N 2.666 118.408 115.700 0.071 0.000 2.368 114 S HA 0.096 4.567 4.470 0.002 0.000 0.225 114 S C 0.732 175.398 174.600 0.112 0.000 1.030 114 S CA 1.302 59.563 58.200 0.102 0.000 0.999 114 S CB -0.016 63.266 63.200 0.137 0.000 0.844 114 S HN 1.118 nan 8.310 nan 0.000 0.459 115 G N -0.591 108.302 108.800 0.155 0.000 2.548 115 G HA2 0.496 4.457 3.960 0.002 0.000 0.301 115 G HA3 0.496 4.457 3.960 0.002 0.000 0.301 115 G C -1.674 173.365 174.900 0.232 0.000 1.349 115 G CA -0.405 44.786 45.100 0.153 0.000 0.792 115 G HN 0.062 nan 8.290 nan 0.000 0.481 116 S N -0.732 115.074 115.700 0.177 0.000 2.552 116 S HA 0.723 5.194 4.470 0.002 0.000 0.314 116 S C -1.555 173.150 174.600 0.176 0.000 1.099 116 S CA -0.504 57.860 58.200 0.273 0.000 1.070 116 S CB 0.410 63.788 63.200 0.296 0.000 0.998 116 S HN 0.393 nan 8.310 nan 0.000 0.474 117 Y N 2.243 122.664 120.300 0.202 0.000 2.409 117 Y HA 0.644 5.195 4.550 0.002 0.000 0.339 117 Y C 0.245 176.292 175.900 0.245 0.000 1.033 117 Y CA -0.753 57.473 58.100 0.211 0.000 1.094 117 Y CB 1.607 40.168 38.460 0.167 0.000 1.210 117 Y HN 0.399 nan 8.280 nan 0.000 0.456 118 V N 4.585 124.740 119.914 0.401 0.000 2.715 118 V HA 0.509 4.630 4.120 0.002 0.000 0.310 118 V C -1.350 174.991 176.094 0.412 0.000 1.054 118 V CA -1.073 61.450 62.300 0.371 0.000 0.928 118 V CB 1.634 33.668 31.823 0.351 0.000 1.007 118 V HN 0.633 nan 8.190 nan 0.000 0.437 119 F N 5.869 125.939 119.950 0.200 0.000 2.404 119 F HA 0.697 5.225 4.527 0.002 0.000 0.339 119 F C -0.052 175.834 175.800 0.144 0.000 1.105 119 F CA -0.180 57.925 58.000 0.174 0.000 1.087 119 F CB 0.933 39.989 39.000 0.094 0.000 1.143 119 F HN 0.467 nan 8.300 nan 0.000 0.491 120 K N 4.542 124.688 120.400 -0.423 0.000 2.571 120 K HA 0.139 4.460 4.320 0.002 0.000 0.252 120 K C -0.889 175.476 176.600 -0.392 0.000 0.956 120 K CA -0.561 55.573 56.287 -0.255 0.000 0.822 120 K CB 1.386 33.792 32.500 -0.157 0.000 1.286 120 K HN 0.719 nan 8.250 nan 0.000 0.439 121 Q N 0.851 120.501 119.800 -0.250 0.000 2.436 121 Q HA -0.260 4.081 4.340 0.002 0.000 0.264 121 Q C 0.512 176.379 176.000 -0.222 0.000 1.093 121 Q CA 1.643 57.357 55.803 -0.149 0.000 0.994 121 Q CB -1.812 26.881 28.738 -0.075 0.000 1.434 121 Q HN 1.216 nan 8.270 nan 0.000 0.520 122 G N -0.818 107.630 108.800 -0.586 0.000 2.157 122 G HA2 -0.280 3.682 3.960 0.002 0.000 0.239 122 G HA3 -0.280 3.682 3.960 0.002 0.000 0.239 122 G C -0.033 174.660 174.900 -0.346 0.000 0.982 122 G CA 0.423 45.312 45.100 -0.352 0.000 0.650 122 G HN 0.266 nan 8.290 nan 0.000 0.527 123 K N 0.339 120.450 120.400 -0.481 0.000 2.427 123 K HA 0.606 4.927 4.320 0.002 0.000 0.252 123 K C 0.359 176.848 176.600 -0.186 0.000 0.931 123 K CA -0.961 55.184 56.287 -0.237 0.000 0.793 123 K CB 2.194 34.594 32.500 -0.166 0.000 1.211 123 K HN 0.425 nan 8.250 nan 0.000 0.426 124 I N -0.111 120.396 120.570 -0.106 0.000 2.396 124 I HA 0.416 4.587 4.170 0.002 0.000 0.292 124 I C -1.208 174.899 176.117 -0.017 0.000 0.999 124 I CA -0.528 60.836 61.300 0.107 0.000 1.310 124 I CB 0.426 38.550 38.000 0.207 0.000 1.404 124 I HN 0.471 nan 8.210 nan 0.000 0.496 125 Y N 4.035 124.464 120.300 0.214 0.000 2.409 125 Y HA 0.412 4.963 4.550 0.002 0.000 0.343 125 Y C 0.135 176.083 175.900 0.080 0.000 0.973 125 Y CA -0.848 57.339 58.100 0.145 0.000 1.064 125 Y CB 1.855 40.345 38.460 0.050 0.000 1.207 125 Y HN 0.554 nan 8.280 nan 0.000 0.452 126 K N 2.243 122.628 120.400 -0.025 0.000 2.368 126 K HA 0.309 4.631 4.320 0.002 0.000 0.282 126 K C -0.834 175.692 176.600 -0.123 0.000 1.035 126 K CA -0.306 55.666 56.287 -0.525 0.000 0.973 126 K CB 0.587 32.730 32.500 -0.596 0.000 0.957 126 K HN 0.516 nan 8.250 nan 0.000 0.474 127 V N 7.548 127.426 119.914 -0.060 0.000 2.485 127 V HA 0.063 4.184 4.120 0.002 0.000 0.287 127 V C -2.000 174.148 176.094 0.090 0.000 1.022 127 V CA -1.446 60.958 62.300 0.174 0.000 1.067 127 V CB 0.478 32.425 31.823 0.207 0.000 0.967 127 V HN 0.822 nan 8.190 nan 0.000 0.479 128 P HA 0.056 nan 4.420 nan 0.000 0.262 128 P C 0.278 177.622 177.300 0.074 0.000 1.182 128 P CA 0.342 63.481 63.100 0.066 0.000 0.761 128 P CB 0.772 32.510 31.700 0.064 0.000 0.795 129 A N 3.415 126.253 122.820 0.031 0.000 2.085 129 A HA 0.134 4.455 4.320 0.002 0.000 0.208 129 A C 0.701 178.290 177.584 0.009 0.000 1.191 129 A CA 0.872 52.920 52.037 0.018 0.000 0.799 129 A CB -0.445 18.555 19.000 -0.001 0.000 0.877 129 A HN 0.717 nan 8.150 nan 0.000 0.473 130 N N -2.516 116.191 118.700 0.011 0.000 3.316 130 N HA 0.347 5.088 4.740 0.002 0.000 0.300 130 N C 0.103 175.616 175.510 0.006 0.000 1.567 130 N CA -0.081 52.971 53.050 0.004 0.000 0.821 130 N CB 0.328 38.815 38.487 -0.001 0.000 1.748 130 N HN -0.165 nan 8.380 nan 0.000 0.603 131 E N -0.294 119.906 120.200 0.001 0.000 2.106 131 E HA 0.051 4.402 4.350 0.002 0.000 0.192 131 E C 1.206 177.803 176.600 -0.006 0.000 0.984 131 E CA 1.258 57.657 56.400 -0.002 0.000 0.806 131 E CB -0.333 29.364 29.700 -0.005 0.000 0.750 131 E HN 0.611 nan 8.360 nan 0.000 0.458 132 I N 1.116 121.684 120.570 -0.004 0.000 2.286 132 I HA -0.211 3.960 4.170 0.002 0.000 0.248 132 I C 2.097 178.212 176.117 -0.005 0.000 1.115 132 I CA 1.414 62.711 61.300 -0.005 0.000 1.392 132 I CB -0.347 37.652 38.000 -0.002 0.000 1.065 132 I HN 0.133 nan 8.210 nan 0.000 0.418 133 E N 0.535 120.734 120.200 -0.001 0.000 2.107 133 E HA -0.113 4.238 4.350 0.002 0.000 0.191 133 E C 2.395 178.990 176.600 -0.007 0.000 0.982 133 E CA 0.995 57.394 56.400 -0.002 0.000 0.809 133 E CB -0.244 29.456 29.700 0.001 0.000 0.756 133 E HN 0.503 nan 8.360 nan 0.000 0.459 134 A N 1.871 124.687 122.820 -0.006 0.000 1.859 134 A HA -0.227 4.094 4.320 0.002 0.000 0.217 134 A C 2.217 179.781 177.584 -0.033 0.000 1.198 134 A CA 1.388 53.415 52.037 -0.016 0.000 0.629 134 A CB -0.836 18.161 19.000 -0.006 0.000 0.830 134 A HN 0.150 nan 8.150 nan 0.000 0.446 135 I N 0.644 121.196 120.570 -0.029 0.000 2.248 135 I HA -0.263 3.908 4.170 0.002 0.000 0.248 135 I C 2.491 178.587 176.117 -0.035 0.000 1.107 135 I CA 1.834 63.112 61.300 -0.037 0.000 1.373 135 I CB -0.229 37.752 38.000 -0.031 0.000 1.055 135 I HN 0.533 nan 8.210 nan 0.000 0.418 136 S N -1.195 114.491 115.700 -0.023 0.000 2.575 136 S HA 0.073 4.544 4.470 0.002 0.000 0.215 136 S C 0.951 175.545 174.600 -0.009 0.000 0.966 136 S CA -0.413 57.779 58.200 -0.014 0.000 0.911 136 S CB -0.059 63.139 63.200 -0.004 0.000 0.780 136 S HN 0.270 nan 8.310 nan 0.000 0.514 137 S N 3.386 119.072 115.700 -0.022 0.000 2.548 137 S HA 0.388 4.859 4.470 0.002 0.000 0.277 137 S C -2.044 172.531 174.600 -0.042 0.000 1.315 137 S CA -1.241 56.947 58.200 -0.020 0.000 1.050 137 S CB 0.883 64.051 63.200 -0.055 0.000 0.918 137 S HN 0.287 nan 8.310 nan 0.000 0.497 138 P HA 0.247 nan 4.420 nan 0.000 0.254 138 P C 0.522 177.718 177.300 -0.173 0.000 1.620 138 P CA -0.061 63.008 63.100 -0.052 0.000 1.050 138 P CB -0.015 31.707 31.700 0.037 0.000 1.539 139 L N -1.392 119.690 121.223 -0.235 0.000 2.307 139 L HA 0.242 4.583 4.340 0.002 0.000 0.211 139 L C 1.275 177.976 176.870 -0.282 0.000 1.099 139 L CA 0.841 55.472 54.840 -0.348 0.000 0.816 139 L CB -0.185 41.603 42.059 -0.452 0.000 0.952 139 L HN 0.004 nan 8.230 nan 0.000 0.455 140 M N -1.052 118.415 119.600 -0.222 0.000 2.386 140 M HA 0.406 4.887 4.480 0.002 0.000 0.293 140 M C 0.090 176.326 176.300 -0.107 0.000 1.120 140 M CA -0.432 54.769 55.300 -0.165 0.000 0.909 140 M CB 2.080 34.572 32.600 -0.181 0.000 1.661 140 M HN -0.076 nan 8.290 nan 0.000 0.452 141 G N 0.901 109.662 108.800 -0.065 0.000 2.667 141 G HA2 0.350 4.312 3.960 0.002 0.000 0.250 141 G HA3 0.350 4.312 3.960 0.002 0.000 0.250 141 G C 0.731 175.603 174.900 -0.047 0.000 1.212 141 G CA -0.446 44.635 45.100 -0.031 0.000 0.874 141 G HN 0.682 nan 8.290 nan 0.000 0.561 142 I N -0.320 120.199 120.570 -0.085 0.000 2.145 142 I HA -0.178 3.993 4.170 0.002 0.000 0.244 142 I C 2.420 178.356 176.117 -0.302 0.000 1.075 142 I CA 1.458 62.605 61.300 -0.255 0.000 1.332 142 I CB -0.539 37.197 38.000 -0.440 0.000 1.033 142 I HN 0.507 nan 8.210 nan 0.000 0.410 143 F N -0.327 119.611 119.950 -0.019 0.000 2.416 143 F HA -0.074 4.454 4.527 0.002 0.000 0.296 143 F C 2.462 178.255 175.800 -0.011 0.000 1.099 143 F CA 0.862 58.855 58.000 -0.011 0.000 1.427 143 F CB -0.429 38.565 39.000 -0.011 0.000 1.079 143 F HN 0.036 nan 8.300 nan 0.000 0.536 144 E N 1.236 121.511 120.200 0.125 0.000 2.077 144 E HA -0.201 4.150 4.350 0.002 0.000 0.193 144 E C 1.933 178.545 176.600 0.021 0.000 0.989 144 E CA 1.579 58.008 56.400 0.049 0.000 0.800 144 E CB -0.124 29.575 29.700 -0.002 0.000 0.746 144 E HN 0.223 nan 8.360 nan 0.000 0.452 145 K N -0.081 120.309 120.400 -0.016 0.000 2.113 145 K HA -0.154 4.167 4.320 0.002 0.000 0.208 145 K C 2.339 178.946 176.600 0.012 0.000 1.047 145 K CA 1.578 57.850 56.287 -0.025 0.000 0.928 145 K CB -0.144 32.318 32.500 -0.063 0.000 0.716 145 K HN 0.097 nan 8.250 nan 0.000 0.446 146 R N 0.560 121.071 120.500 0.019 0.000 2.073 146 R HA -0.092 4.249 4.340 0.002 0.000 0.234 146 R C 2.418 178.780 176.300 0.104 0.000 1.134 146 R CA 1.366 57.499 56.100 0.054 0.000 0.952 146 R CB -0.317 30.025 30.300 0.071 0.000 0.850 146 R HN 0.213 nan 8.270 nan 0.000 0.433 147 R N 0.447 121.021 120.500 0.124 0.000 2.073 147 R HA -0.136 4.205 4.340 0.002 0.000 0.234 147 R C 2.375 178.773 176.300 0.163 0.000 1.134 147 R CA 1.750 57.948 56.100 0.164 0.000 0.952 147 R CB -0.466 29.919 30.300 0.141 0.000 0.850 147 R HN 0.121 nan 8.270 nan 0.000 0.433 148 M N 1.654 121.325 119.600 0.118 0.000 2.108 148 M HA -0.257 4.224 4.480 0.002 0.000 0.257 148 M C 2.048 178.453 176.300 0.176 0.000 1.071 148 M CA 1.848 57.238 55.300 0.150 0.000 1.093 148 M CB -0.167 32.489 32.600 0.093 0.000 1.345 148 M HN -0.056 nan 8.290 nan 0.000 0.403 149 K N -0.396 120.073 120.400 0.115 0.000 2.097 149 K HA -0.139 4.182 4.320 0.002 0.000 0.205 149 K C 1.862 178.518 176.600 0.094 0.000 1.050 149 K CA 1.393 57.733 56.287 0.088 0.000 0.938 149 K CB -0.061 32.476 32.500 0.062 0.000 0.718 149 K HN 0.410 nan 8.250 nan 0.000 0.442 150 K N -0.182 120.298 120.400 0.134 0.000 2.148 150 K HA -0.141 4.180 4.320 0.002 0.000 0.204 150 K C 1.999 178.657 176.600 0.095 0.000 1.050 150 K CA 1.158 57.556 56.287 0.185 0.000 0.942 150 K CB -0.237 32.434 32.500 0.284 0.000 0.724 150 K HN 0.152 nan 8.250 nan 0.000 0.446 151 F N 2.219 121.987 119.950 -0.304 0.000 2.075 151 F HA -0.161 4.367 4.527 0.002 0.000 0.297 151 F C 1.811 177.506 175.800 -0.176 0.000 1.113 151 F CA 1.346 58.895 58.000 -0.753 0.000 1.218 151 F CB -0.464 38.204 39.000 -0.553 0.000 0.984 151 F HN -0.150 nan 8.300 nan 0.000 0.472 152 L N 0.114 121.185 121.223 -0.253 0.000 2.131 152 L HA -0.195 4.146 4.340 0.002 0.000 0.210 152 L C 2.363 179.127 176.870 -0.176 0.000 1.092 152 L CA 1.501 56.159 54.840 -0.303 0.000 0.759 152 L CB -0.765 41.238 42.059 -0.093 0.000 0.903 152 L HN 0.242 nan 8.230 nan 0.000 0.435 153 E N -0.789 119.386 120.200 -0.041 0.000 2.077 153 E HA -0.277 4.074 4.350 0.002 0.000 0.193 153 E C 1.874 178.527 176.600 0.088 0.000 0.989 153 E CA 1.505 57.925 56.400 0.034 0.000 0.800 153 E CB -0.214 29.546 29.700 0.100 0.000 0.746 153 E HN 0.530 nan 8.360 nan 0.000 0.452 154 W N 1.493 122.761 121.300 -0.053 0.000 2.358 154 W HA -0.174 4.487 4.660 0.002 0.000 0.303 154 W C 1.680 178.242 176.519 0.072 0.000 1.208 154 W CA 1.029 58.421 57.345 0.079 0.000 1.274 154 W CB -0.105 29.481 29.460 0.210 0.000 1.138 154 W HN -0.044 nan 8.180 nan 0.000 0.515 155 I N 0.495 120.848 120.570 -0.361 0.000 2.264 155 I HA -0.292 3.879 4.170 0.002 0.000 0.248 155 I C 2.301 178.186 176.117 -0.387 0.000 1.111 155 I CA 1.786 62.711 61.300 -0.626 0.000 1.382 155 I CB -1.524 36.038 38.000 -0.730 0.000 1.060 155 I HN -0.007 nan 8.210 nan 0.000 0.418 156 S N 0.917 116.480 115.700 -0.229 0.000 2.348 156 S HA -0.095 4.376 4.470 0.002 0.000 0.219 156 S C 2.098 176.668 174.600 -0.049 0.000 1.033 156 S CA 1.497 59.620 58.200 -0.129 0.000 0.974 156 S CB -0.178 62.964 63.200 -0.095 0.000 0.868 156 S HN 0.571 nan 8.310 nan 0.000 0.459 157 S N 0.544 116.237 115.700 -0.011 0.000 2.423 157 S HA -0.063 4.408 4.470 0.002 0.000 0.231 157 S C 0.690 175.311 174.600 0.035 0.000 1.014 157 S CA 0.221 58.444 58.200 0.038 0.000 0.965 157 S CB -0.785 62.477 63.200 0.103 0.000 0.785 157 S HN 0.529 nan 8.310 nan 0.000 0.495 158 Y N 3.464 123.668 120.300 -0.160 0.000 2.802 158 Y HA 0.151 4.702 4.550 0.002 0.000 0.333 158 Y C 0.120 175.961 175.900 -0.098 0.000 1.244 158 Y CA 0.339 58.310 58.100 -0.216 0.000 1.558 158 Y CB 0.170 38.292 38.460 -0.564 0.000 1.233 158 Y HN 0.070 nan 8.280 nan 0.000 0.547 159 K N 5.898 125.980 120.400 -0.531 0.000 2.502 159 K HA 0.060 4.381 4.320 0.002 0.000 0.254 159 K C 0.551 176.857 176.600 -0.490 0.000 0.947 159 K CA -0.629 55.455 56.287 -0.338 0.000 0.834 159 K CB 1.799 34.220 32.500 -0.132 0.000 1.112 159 K HN 0.706 nan 8.250 nan 0.000 0.427 160 E N 1.945 121.948 120.200 -0.327 0.000 2.108 160 E HA -0.254 4.098 4.350 0.002 0.000 0.203 160 E C 0.423 177.035 176.600 0.020 0.000 1.022 160 E CA 2.038 58.373 56.400 -0.108 0.000 0.823 160 E CB 0.171 29.910 29.700 0.064 0.000 0.744 160 E HN 0.504 nan 8.360 nan 0.000 0.456 161 D N -0.156 120.231 120.400 -0.022 0.000 2.340 161 D HA 0.022 4.664 4.640 0.002 0.000 0.220 161 D C -0.434 175.834 176.300 -0.054 0.000 1.039 161 D CA 0.373 54.360 54.000 -0.022 0.000 0.866 161 D CB 0.074 40.864 40.800 -0.016 0.000 0.913 161 D HN 0.096 nan 8.370 nan 0.000 0.523 162 D N 0.603 120.960 120.400 -0.071 0.000 2.454 162 D HA 0.140 4.781 4.640 0.002 0.000 0.247 162 D C 1.240 177.419 176.300 -0.202 0.000 1.129 162 D CA -0.434 53.508 54.000 -0.098 0.000 0.877 162 D CB 1.029 41.794 40.800 -0.058 0.000 1.082 162 D HN -0.066 nan 8.370 nan 0.000 0.537 163 L N 2.398 123.418 121.223 -0.340 0.000 2.189 163 L HA -0.214 4.127 4.340 0.002 0.000 0.214 163 L C 2.257 178.980 176.870 -0.244 0.000 1.097 163 L CA 1.491 55.996 54.840 -0.558 0.000 0.764 163 L CB -0.093 41.764 42.059 -0.337 0.000 0.900 163 L HN 0.394 nan 8.230 nan 0.000 0.436 164 S N -2.180 113.464 115.700 -0.092 0.000 2.507 164 S HA -0.126 4.345 4.470 0.002 0.000 0.235 164 S C 1.769 176.419 174.600 0.084 0.000 0.988 164 S CA 1.042 59.243 58.200 0.001 0.000 0.944 164 S CB -0.579 62.622 63.200 0.001 0.000 0.762 164 S HN 0.594 nan 8.310 nan 0.000 0.526 165 T N -2.250 112.379 114.554 0.124 0.000 3.057 165 T HA 0.161 4.512 4.350 0.002 0.000 0.254 165 T C 1.286 176.231 174.700 0.408 0.000 1.094 165 T CA 0.377 62.598 62.100 0.202 0.000 1.088 165 T CB -0.571 68.341 68.868 0.074 0.000 0.934 165 T HN 0.454 nan 8.240 nan 0.000 0.497 166 H N 1.902 121.088 119.070 0.192 0.000 2.521 166 H HA 0.211 4.768 4.556 0.002 0.000 0.286 166 H C 1.147 176.761 175.328 0.478 0.000 1.034 166 H CA 0.526 56.847 56.048 0.455 0.000 1.278 166 H CB -0.502 29.438 29.762 0.296 0.000 1.386 166 H HN 0.522 nan 8.280 nan 0.000 0.567 167 Q N -0.935 119.096 119.800 0.385 0.000 2.457 167 Q HA -0.238 4.103 4.340 0.002 0.000 0.283 167 Q C 0.897 176.933 176.000 0.060 0.000 1.234 167 Q CA 0.469 56.369 55.803 0.161 0.000 0.877 167 Q CB -1.855 26.928 28.738 0.075 0.000 1.250 167 Q HN 0.787 nan 8.270 nan 0.000 0.481 168 G N -0.961 107.918 108.800 0.132 0.000 2.137 168 G HA2 -0.276 3.685 3.960 0.002 0.000 0.237 168 G HA3 -0.276 3.685 3.960 0.002 0.000 0.237 168 G C -0.102 174.852 174.900 0.090 0.000 1.002 168 G CA 0.393 45.541 45.100 0.078 0.000 0.702 168 G HN 0.271 nan 8.290 nan 0.000 0.515 169 L N 0.148 121.483 121.223 0.186 0.000 2.354 169 L HA 0.687 5.028 4.340 0.002 0.000 0.269 169 L C -0.619 176.423 176.870 0.287 0.000 1.005 169 L CA -1.004 53.940 54.840 0.172 0.000 0.819 169 L CB 2.080 44.196 42.059 0.094 0.000 1.311 169 L HN 0.132 nan 8.230 nan 0.000 0.423 170 D N 2.208 122.725 120.400 0.195 0.000 2.481 170 D HA 0.277 4.918 4.640 0.002 0.000 0.246 170 D C 0.584 176.951 176.300 0.111 0.000 1.109 170 D CA -0.385 53.729 54.000 0.190 0.000 0.845 170 D CB 1.920 42.802 40.800 0.137 0.000 1.160 170 D HN 0.435 nan 8.370 nan 0.000 0.534 171 L N 2.481 123.737 121.223 0.054 0.000 2.275 171 L HA -0.076 4.265 4.340 0.002 0.000 0.215 171 L C 1.472 178.352 176.870 0.016 0.000 1.119 171 L CA 0.643 55.469 54.840 -0.024 0.000 0.790 171 L CB -0.004 41.914 42.059 -0.235 0.000 0.919 171 L HN 0.352 nan 8.230 nan 0.000 0.443 172 D N 0.216 120.638 120.400 0.037 0.000 2.162 172 D HA -0.075 4.566 4.640 0.002 0.000 0.205 172 D C 2.104 178.425 176.300 0.035 0.000 0.964 172 D CA 1.078 55.100 54.000 0.037 0.000 0.847 172 D CB 0.264 41.090 40.800 0.042 0.000 0.988 172 D HN 0.274 nan 8.370 nan 0.000 0.480 173 K N 0.110 120.534 120.400 0.041 0.000 2.168 173 K HA 0.094 4.415 4.320 0.002 0.000 0.201 173 K C 0.498 177.112 176.600 0.023 0.000 1.049 173 K CA 0.057 56.362 56.287 0.030 0.000 0.974 173 K CB 0.234 32.754 32.500 0.034 0.000 0.792 173 K HN 0.007 nan 8.250 nan 0.000 0.463 174 N N 1.291 120.012 118.700 0.034 0.000 2.530 174 N HA 0.028 4.769 4.740 0.002 0.000 0.273 174 N C -0.365 175.156 175.510 0.018 0.000 1.173 174 N CA -0.188 52.876 53.050 0.024 0.000 0.967 174 N CB 1.080 39.590 38.487 0.038 0.000 1.109 174 N HN 0.101 nan 8.380 nan 0.000 0.453 175 T N -0.987 113.564 114.554 -0.005 0.000 2.816 175 T HA 0.134 4.485 4.350 0.002 0.000 0.282 175 T C 1.135 175.820 174.700 -0.026 0.000 0.993 175 T CA -0.628 61.459 62.100 -0.022 0.000 0.994 175 T CB 0.869 69.705 68.868 -0.054 0.000 1.025 175 T HN 0.320 nan 8.240 nan 0.000 0.529 176 M N 0.537 120.104 119.600 -0.054 0.000 2.175 176 M HA 0.023 4.504 4.480 0.002 0.000 0.264 176 M C 1.669 177.820 176.300 -0.250 0.000 1.063 176 M CA 1.400 56.621 55.300 -0.131 0.000 1.119 176 M CB -1.280 31.297 32.600 -0.038 0.000 1.377 176 M HN 0.875 nan 8.290 nan 0.000 0.415 177 D N -0.329 120.005 120.400 -0.110 0.000 2.144 177 D HA -0.170 4.471 4.640 0.002 0.000 0.199 177 D C 1.764 178.116 176.300 0.087 0.000 0.984 177 D CA 1.415 55.441 54.000 0.044 0.000 0.834 177 D CB 0.059 40.856 40.800 -0.005 0.000 0.955 177 D HN 0.546 nan 8.370 nan 0.000 0.465 178 E N -0.758 119.455 120.200 0.022 0.000 2.106 178 E HA -0.101 4.250 4.350 0.002 0.000 0.192 178 E C 2.259 178.914 176.600 0.092 0.000 0.984 178 E CA 0.544 56.971 56.400 0.045 0.000 0.806 178 E CB 0.198 29.893 29.700 -0.008 0.000 0.750 178 E HN 0.132 nan 8.360 nan 0.000 0.458 179 V N 0.661 120.602 119.914 0.044 0.000 2.295 179 V HA -0.296 3.825 4.120 0.002 0.000 0.246 179 V C 1.876 178.082 176.094 0.187 0.000 1.049 179 V CA 1.813 64.151 62.300 0.064 0.000 1.024 179 V CB -0.667 31.205 31.823 0.082 0.000 0.648 179 V HN 0.378 nan 8.190 nan 0.000 0.447 180 Y N -1.445 118.923 120.300 0.115 0.000 2.165 180 Y HA -0.360 4.191 4.550 0.002 0.000 0.286 180 Y C 2.522 178.472 175.900 0.083 0.000 1.155 180 Y CA 2.120 60.244 58.100 0.040 0.000 1.164 180 Y CB -0.403 38.064 38.460 0.012 0.000 0.978 180 Y HN 0.327 nan 8.280 nan 0.000 0.513 181 Y N 1.363 121.752 120.300 0.148 0.000 2.114 181 Y HA -0.294 4.257 4.550 0.002 0.000 0.284 181 Y C 2.592 178.497 175.900 0.008 0.000 1.143 181 Y CA 1.709 59.843 58.100 0.057 0.000 1.135 181 Y CB -0.368 38.104 38.460 0.019 0.000 0.980 181 Y HN -0.156 nan 8.280 nan 0.000 0.499 182 K N 0.351 120.785 120.400 0.057 0.000 2.077 182 K HA -0.253 4.068 4.320 0.002 0.000 0.213 182 K C 1.817 178.199 176.600 -0.365 0.000 1.051 182 K CA 2.250 58.416 56.287 -0.202 0.000 0.929 182 K CB -0.928 31.383 32.500 -0.316 0.000 0.715 182 K HN 0.476 nan 8.250 nan 0.000 0.451 183 F N -0.501 119.395 119.950 -0.090 0.000 2.710 183 F HA 0.113 4.641 4.527 0.002 0.000 0.298 183 F C 1.514 177.264 175.800 -0.084 0.000 1.137 183 F CA 0.743 58.711 58.000 -0.053 0.000 1.444 183 F CB 0.294 39.315 39.000 0.036 0.000 1.111 183 F HN 0.361 nan 8.300 nan 0.000 0.580 184 G N 1.018 109.802 108.800 -0.027 0.000 2.132 184 G HA2 -0.269 3.692 3.960 0.002 0.000 0.228 184 G HA3 -0.269 3.692 3.960 0.002 0.000 0.228 184 G C 0.007 174.884 174.900 -0.038 0.000 1.000 184 G CA -0.414 44.627 45.100 -0.099 0.000 0.693 184 G HN 0.219 nan 8.290 nan 0.000 0.515 185 L N 1.257 122.473 121.223 -0.012 0.000 2.313 185 L HA 0.563 4.904 4.340 0.002 0.000 0.282 185 L C 1.510 178.325 176.870 -0.091 0.000 1.092 185 L CA -0.157 54.642 54.840 -0.069 0.000 0.831 185 L CB 0.825 42.786 42.059 -0.165 0.000 1.159 185 L HN 0.228 nan 8.230 nan 0.000 0.442 186 G N 1.744 110.495 108.800 -0.082 0.000 2.651 186 G HA2 -0.005 3.956 3.960 0.002 0.000 0.260 186 G HA3 -0.005 3.956 3.960 0.002 0.000 0.260 186 G C 0.731 175.572 174.900 -0.098 0.000 1.216 186 G CA -0.472 44.587 45.100 -0.069 0.000 0.913 186 G HN 0.694 nan 8.290 nan 0.000 0.535 187 N N -0.210 118.452 118.700 -0.062 0.000 2.223 187 N HA -0.109 4.632 4.740 0.002 0.000 0.185 187 N C 2.533 178.013 175.510 -0.050 0.000 1.016 187 N CA 1.254 54.271 53.050 -0.055 0.000 0.863 187 N CB -0.153 38.321 38.487 -0.021 0.000 0.983 187 N HN 0.365 nan 8.380 nan 0.000 0.429 188 S N 0.009 115.678 115.700 -0.052 0.000 2.368 188 S HA -0.078 4.393 4.470 0.002 0.000 0.225 188 S C 1.956 176.539 174.600 -0.027 0.000 1.030 188 S CA 1.322 59.497 58.200 -0.042 0.000 0.999 188 S CB -0.360 62.795 63.200 -0.076 0.000 0.844 188 S HN 0.427 nan 8.310 nan 0.000 0.459 189 T N 2.270 116.777 114.554 -0.079 0.000 2.821 189 T HA -0.033 4.318 4.350 0.002 0.000 0.267 189 T C 1.752 176.377 174.700 -0.126 0.000 1.046 189 T CA 1.002 63.057 62.100 -0.075 0.000 1.139 189 T CB -0.151 68.638 68.868 -0.132 0.000 0.871 189 T HN 0.410 nan 8.240 nan 0.000 0.454 190 K N 1.004 121.215 120.400 -0.315 0.000 2.032 190 K HA -0.165 4.156 4.320 0.002 0.000 0.209 190 K C 2.418 179.031 176.600 0.022 0.000 1.048 190 K CA 1.557 57.522 56.287 -0.537 0.000 0.927 190 K CB -0.167 32.073 32.500 -0.433 0.000 0.712 190 K HN 0.452 nan 8.250 nan 0.000 0.441 191 E N 0.561 120.841 120.200 0.134 0.000 2.058 191 E HA -0.233 4.118 4.350 0.002 0.000 0.194 191 E C 1.885 178.678 176.600 0.321 0.000 0.997 191 E CA 1.165 57.751 56.400 0.309 0.000 0.801 191 E CB -0.172 29.625 29.700 0.160 0.000 0.746 191 E HN 0.236 nan 8.360 nan 0.000 0.450 192 F N 1.314 121.303 119.950 0.065 0.000 2.026 192 F HA -0.202 4.326 4.527 0.002 0.000 0.296 192 F C 2.031 177.860 175.800 0.048 0.000 1.133 192 F CA 1.975 60.000 58.000 0.042 0.000 1.188 192 F CB -0.403 38.586 39.000 -0.019 0.000 0.968 192 F HN 0.033 nan 8.300 nan 0.000 0.476 193 I N 0.122 120.733 120.570 0.068 0.000 2.335 193 I HA -0.251 3.920 4.170 0.002 0.000 0.251 193 I C 2.623 178.746 176.117 0.010 0.000 1.129 193 I CA 1.432 62.736 61.300 0.007 0.000 1.402 193 I CB -1.233 36.907 38.000 0.233 0.000 1.069 193 I HN 0.372 nan 8.210 nan 0.000 0.424 194 G N -0.629 108.248 108.800 0.128 0.000 2.396 194 G HA2 -0.131 3.830 3.960 0.002 0.000 0.214 194 G HA3 -0.131 3.830 3.960 0.002 0.000 0.214 194 G C 1.530 176.329 174.900 -0.168 0.000 1.166 194 G CA 0.305 45.376 45.100 -0.048 0.000 0.793 194 G HN 0.394 nan 8.290 nan 0.000 0.533 195 H N -0.230 118.849 119.070 0.015 0.000 2.582 195 H HA 0.298 4.855 4.556 0.002 0.000 0.269 195 H C 2.535 177.841 175.328 -0.037 0.000 0.962 195 H CA 0.731 56.799 56.048 0.033 0.000 1.230 195 H CB 0.627 30.438 29.762 0.081 0.000 1.445 195 H HN 0.428 nan 8.280 nan 0.000 0.528 196 A N 0.007 122.769 122.820 -0.097 0.000 2.140 196 A HA 0.166 4.487 4.320 0.002 0.000 0.209 196 A C 2.077 179.348 177.584 -0.521 0.000 1.181 196 A CA 0.171 52.054 52.037 -0.256 0.000 0.824 196 A CB 0.212 18.918 19.000 -0.491 0.000 0.879 196 A HN 0.129 nan 8.150 nan 0.000 0.480 197 M N -1.712 117.502 119.600 -0.643 0.000 2.999 197 M HA 0.233 4.714 4.480 0.002 0.000 0.246 197 M C 2.296 178.321 176.300 -0.458 0.000 1.478 197 M CA 0.980 55.696 55.300 -0.973 0.000 1.243 197 M CB 0.069 32.153 32.600 -0.861 0.000 1.213 197 M HN 0.285 nan 8.290 nan 0.000 0.564 198 A N 0.487 123.110 122.820 -0.329 0.000 2.014 198 A HA 0.128 4.449 4.320 0.002 0.000 0.218 198 A C 1.282 178.570 177.584 -0.492 0.000 1.163 198 A CA 0.505 52.321 52.037 -0.369 0.000 0.652 198 A CB -0.478 18.316 19.000 -0.343 0.000 0.808 198 A HN 0.559 nan 8.150 nan 0.000 0.449 199 L N -2.491 118.548 121.223 -0.307 0.000 3.533 199 L HA -0.214 4.127 4.340 0.002 0.000 0.477 199 L C -0.680 176.047 176.870 -0.239 0.000 1.306 199 L CA -0.158 54.605 54.840 -0.129 0.000 0.850 199 L CB -1.763 40.315 42.059 0.033 0.000 1.654 199 L HN 0.606 nan 8.230 nan 0.000 0.863 200 W N -0.570 120.628 121.300 -0.169 0.000 2.313 200 W HA 0.414 5.075 4.660 0.002 0.000 0.328 200 W C 1.683 178.137 176.519 -0.107 0.000 1.197 200 W CA 0.003 57.238 57.345 -0.183 0.000 1.235 200 W CB 0.915 30.151 29.460 -0.373 0.000 1.158 200 W HN 0.258 nan 8.180 nan 0.000 0.578 201 T N -1.520 113.208 114.554 0.290 0.000 3.086 201 T HA 0.145 4.496 4.350 0.002 0.000 0.250 201 T C -0.139 174.692 174.700 0.219 0.000 1.074 201 T CA -0.015 62.200 62.100 0.191 0.000 0.988 201 T CB -0.677 68.278 68.868 0.146 0.000 0.988 201 T HN 0.505 nan 8.240 nan 0.000 0.530 202 N N -0.998 117.849 118.700 0.244 0.000 3.179 202 N HA 0.267 5.008 4.740 0.002 0.000 0.250 202 N C -1.106 174.546 175.510 0.236 0.000 1.507 202 N CA -0.842 52.367 53.050 0.265 0.000 0.883 202 N CB 0.197 38.770 38.487 0.142 0.000 1.435 202 N HN -0.215 nan 8.380 nan 0.000 0.532 203 D N -0.848 119.677 120.400 0.208 0.000 2.325 203 D HA 0.080 4.722 4.640 0.002 0.000 0.225 203 D C -0.141 176.068 176.300 -0.151 0.000 1.096 203 D CA 0.182 54.247 54.000 0.108 0.000 0.844 203 D CB -0.010 40.854 40.800 0.106 0.000 0.925 203 D HN 0.427 nan 8.370 nan 0.000 0.513 204 D N 0.269 120.603 120.400 -0.110 0.000 2.178 204 D HA -0.188 4.453 4.640 0.002 0.000 0.201 204 D C 1.977 178.079 176.300 -0.329 0.000 0.980 204 D CA 0.670 54.556 54.000 -0.190 0.000 0.842 204 D CB -0.421 40.300 40.800 -0.132 0.000 0.948 204 D HN 0.523 nan 8.370 nan 0.000 0.472 205 Y N 0.538 120.508 120.300 -0.549 0.000 2.298 205 Y HA -0.141 4.410 4.550 0.002 0.000 0.287 205 Y C 1.956 177.655 175.900 -0.335 0.000 1.164 205 Y CA 0.742 58.415 58.100 -0.711 0.000 1.229 205 Y CB -0.966 36.646 38.460 -1.414 0.000 0.977 205 Y HN -0.051 nan 8.280 nan 0.000 0.538 206 L N 0.093 120.694 121.223 -1.036 0.000 2.079 206 L HA -0.218 4.123 4.340 0.002 0.000 0.210 206 L C 2.405 179.088 176.870 -0.311 0.000 1.081 206 L CA 1.510 55.932 54.840 -0.696 0.000 0.752 206 L CB -0.491 41.232 42.059 -0.560 0.000 0.896 206 L HN 0.336 nan 8.230 nan 0.000 0.433 207 Q N -0.931 118.716 119.800 -0.255 0.000 2.402 207 Q HA 0.082 4.423 4.340 0.002 0.000 0.206 207 Q C 0.616 176.544 176.000 -0.121 0.000 0.919 207 Q CA 0.342 56.053 55.803 -0.152 0.000 0.923 207 Q CB 0.259 28.921 28.738 -0.126 0.000 1.048 207 Q HN 0.479 nan 8.270 nan 0.000 0.515 208 Q N 1.132 120.847 119.800 -0.143 0.000 2.318 208 Q HA 0.305 4.646 4.340 0.002 0.000 0.222 208 Q C -2.107 173.865 176.000 -0.047 0.000 1.003 208 Q CA -1.822 53.925 55.803 -0.093 0.000 0.936 208 Q CB -0.357 28.307 28.738 -0.124 0.000 1.204 208 Q HN 0.020 nan 8.270 nan 0.000 0.524 209 P HA 0.034 nan 4.420 nan 0.000 0.272 209 P C -0.308 177.029 177.300 0.063 0.000 1.240 209 P CA 0.183 63.296 63.100 0.022 0.000 0.791 209 P CB 0.477 32.194 31.700 0.030 0.000 0.978 210 A N 1.750 124.617 122.820 0.079 0.000 1.874 210 A HA -0.146 4.175 4.320 0.002 0.000 0.214 210 A C 2.177 179.863 177.584 0.170 0.000 1.189 210 A CA 1.608 53.728 52.037 0.137 0.000 0.615 210 A CB -1.137 17.952 19.000 0.149 0.000 0.830 210 A HN 0.485 nan 8.150 nan 0.000 0.443 211 R N 0.692 121.247 120.500 0.091 0.000 2.288 211 R HA -0.227 4.114 4.340 0.002 0.000 0.239 211 R C -0.892 175.514 176.300 0.176 0.000 1.109 211 R CA 3.034 59.178 56.100 0.072 0.000 0.896 211 R CB -1.827 28.499 30.300 0.043 0.000 0.967 211 R HN 0.453 nan 8.270 nan 0.000 0.420 212 P HA -0.046 nan 4.420 nan 0.000 0.218 212 P C 0.984 178.475 177.300 0.318 0.000 1.149 212 P CA 1.753 65.011 63.100 0.262 0.000 0.817 212 P CB -0.097 31.810 31.700 0.346 0.000 0.785 213 S N -0.688 115.257 115.700 0.407 0.000 2.368 213 S HA -0.102 4.369 4.470 0.002 0.000 0.224 213 S C 1.634 176.370 174.600 0.226 0.000 1.029 213 S CA 0.711 59.156 58.200 0.408 0.000 0.988 213 S CB -1.190 62.298 63.200 0.479 0.000 0.838 213 S HN 0.103 nan 8.310 nan 0.000 0.462 214 F N 2.530 122.524 119.950 0.073 0.000 2.069 214 F HA -0.191 4.337 4.527 0.002 0.000 0.298 214 F C 2.180 177.917 175.800 -0.104 0.000 1.113 214 F CA 1.837 59.803 58.000 -0.057 0.000 1.214 214 F CB -0.443 38.445 39.000 -0.186 0.000 0.978 214 F HN 0.187 nan 8.300 nan 0.000 0.474 215 E N -0.047 120.241 120.200 0.147 0.000 2.049 215 E HA -0.271 4.080 4.350 0.002 0.000 0.198 215 E C 2.280 178.811 176.600 -0.116 0.000 1.007 215 E CA 1.791 58.204 56.400 0.022 0.000 0.809 215 E CB -0.229 29.525 29.700 0.091 0.000 0.749 215 E HN 0.433 nan 8.360 nan 0.000 0.450 216 R N 0.173 120.616 120.500 -0.095 0.000 2.120 216 R HA -0.097 4.245 4.340 0.002 0.000 0.234 216 R C 2.335 178.535 176.300 -0.166 0.000 1.123 216 R CA 1.040 57.047 56.100 -0.155 0.000 0.975 216 R CB -0.208 29.939 30.300 -0.255 0.000 0.866 216 R HN 0.220 nan 8.270 nan 0.000 0.446 217 I N 0.117 120.573 120.570 -0.189 0.000 2.286 217 I HA -0.223 3.948 4.170 0.002 0.000 0.245 217 I C 2.106 178.062 176.117 -0.268 0.000 1.104 217 I CA 0.566 61.748 61.300 -0.198 0.000 1.397 217 I CB -0.101 37.805 38.000 -0.156 0.000 1.072 217 I HN 0.123 nan 8.210 nan 0.000 0.417 218 L N 0.478 121.434 121.223 -0.446 0.000 2.083 218 L HA -0.202 4.139 4.340 0.002 0.000 0.209 218 L C 2.194 178.914 176.870 -0.249 0.000 1.083 218 L CA 1.699 56.281 54.840 -0.429 0.000 0.752 218 L CB -0.559 41.169 42.059 -0.553 0.000 0.899 218 L HN 0.162 nan 8.230 nan 0.000 0.433 219 L N -1.628 119.474 121.223 -0.201 0.000 2.056 219 L HA -0.221 4.120 4.340 0.002 0.000 0.207 219 L C 2.338 179.105 176.870 -0.171 0.000 1.078 219 L CA 1.829 56.565 54.840 -0.173 0.000 0.749 219 L CB -0.943 41.020 42.059 -0.161 0.000 0.901 219 L HN 0.427 nan 8.230 nan 0.000 0.433 220 Y N -0.604 119.542 120.300 -0.256 0.000 2.070 220 Y HA -0.355 4.196 4.550 0.002 0.000 0.280 220 Y C 2.704 178.459 175.900 -0.241 0.000 1.148 220 Y CA 2.275 60.219 58.100 -0.260 0.000 1.125 220 Y CB -0.715 37.606 38.460 -0.232 0.000 0.975 220 Y HN 0.290 nan 8.280 nan 0.000 0.492 221 C N 0.372 119.657 119.300 -0.025 0.000 2.413 221 C HA -0.233 4.228 4.460 0.002 0.000 0.276 221 C C 2.629 177.505 174.990 -0.191 0.000 1.248 221 C CA 1.562 60.525 59.018 -0.092 0.000 1.742 221 C CB -1.214 26.465 27.740 -0.102 0.000 2.017 221 C HN 0.637 nan 8.230 nan 0.000 0.481 222 Q N 0.223 119.901 119.800 -0.203 0.000 2.170 222 Q HA -0.140 4.201 4.340 0.002 0.000 0.203 222 Q C 2.360 178.206 176.000 -0.258 0.000 0.976 222 Q CA 1.683 57.360 55.803 -0.210 0.000 0.858 222 Q CB -0.145 28.481 28.738 -0.188 0.000 0.907 222 Q HN 0.659 nan 8.270 nan 0.000 0.433 223 S N -0.023 115.492 115.700 -0.308 0.000 2.387 223 S HA -0.076 4.395 4.470 0.002 0.000 0.226 223 S C 2.059 176.434 174.600 -0.374 0.000 1.026 223 S CA 0.844 58.833 58.200 -0.352 0.000 0.972 223 S CB -0.009 62.943 63.200 -0.415 0.000 0.814 223 S HN 0.142 nan 8.310 nan 0.000 0.477 224 V N 2.067 121.725 119.914 -0.426 0.000 2.515 224 V HA -0.126 3.995 4.120 0.002 0.000 0.250 224 V C 2.576 178.532 176.094 -0.230 0.000 1.058 224 V CA 1.516 63.610 62.300 -0.343 0.000 1.064 224 V CB -1.151 30.469 31.823 -0.339 0.000 0.675 224 V HN 0.525 nan 8.190 nan 0.000 0.461 225 A N -0.022 122.662 122.820 -0.226 0.000 1.930 225 A HA -0.200 4.122 4.320 0.002 0.000 0.217 225 A C 2.402 179.846 177.584 -0.234 0.000 1.175 225 A CA 1.727 53.650 52.037 -0.189 0.000 0.627 225 A CB -0.496 18.401 19.000 -0.172 0.000 0.815 225 A HN 0.462 nan 8.150 nan 0.000 0.443 226 R N -2.008 118.281 120.500 -0.351 0.000 2.083 226 R HA -0.177 4.164 4.340 0.002 0.000 0.237 226 R C 1.199 177.087 176.300 -0.686 0.000 1.137 226 R CA 2.219 57.961 56.100 -0.597 0.000 0.951 226 R CB -0.214 29.567 30.300 -0.865 0.000 0.851 226 R HN 0.626 nan 8.270 nan 0.000 0.434 227 Y N -2.551 117.691 120.300 -0.097 0.000 2.423 227 Y HA 0.372 4.923 4.550 0.002 0.000 0.257 227 Y C 1.125 176.984 175.900 -0.069 0.000 1.087 227 Y CA 0.227 58.283 58.100 -0.073 0.000 1.258 227 Y CB 1.377 39.796 38.460 -0.068 0.000 1.237 227 Y HN 0.370 nan 8.280 nan 0.000 0.517 228 G N 0.605 109.410 108.800 0.008 0.000 2.344 228 G HA2 -0.244 3.717 3.960 0.002 0.000 0.215 228 G HA3 -0.244 3.717 3.960 0.002 0.000 0.215 228 G C 0.866 175.741 174.900 -0.042 0.000 1.293 228 G CA -0.116 44.971 45.100 -0.021 0.000 1.305 228 G HN 0.084 nan 8.290 nan 0.000 0.484 229 K N 1.102 121.493 120.400 -0.016 0.000 2.360 229 K HA 0.255 4.576 4.320 0.002 0.000 0.201 229 K C 1.149 177.717 176.600 -0.052 0.000 1.046 229 K CA 1.419 57.693 56.287 -0.023 0.000 0.940 229 K CB -0.096 32.406 32.500 0.003 0.000 0.748 229 K HN 0.838 nan 8.250 nan 0.000 0.465 230 S N -1.571 114.074 115.700 -0.092 0.000 2.656 230 S HA 0.324 4.795 4.470 0.002 0.000 0.273 230 S C -2.617 171.793 174.600 -0.317 0.000 1.168 230 S CA -1.271 56.822 58.200 -0.178 0.000 0.817 230 S CB 1.982 65.125 63.200 -0.096 0.000 1.146 230 S HN -0.216 nan 8.310 nan 0.000 0.475 231 P HA 0.241 nan 4.420 nan 0.000 0.251 231 P C -0.601 176.326 177.300 -0.620 0.000 1.223 231 P CA 0.394 63.037 63.100 -0.761 0.000 0.796 231 P CB -0.180 30.750 31.700 -1.283 0.000 1.068 232 Y N -0.126 120.050 120.300 -0.207 0.000 2.496 232 Y HA 0.543 5.094 4.550 0.002 0.000 0.331 232 Y C 0.840 176.681 175.900 -0.097 0.000 1.140 232 Y CA -0.993 56.997 58.100 -0.183 0.000 1.166 232 Y CB 1.059 39.262 38.460 -0.428 0.000 1.249 232 Y HN -0.298 nan 8.280 nan 0.000 0.479 233 L N 1.502 122.843 121.223 0.196 0.000 2.350 233 L HA 0.533 4.874 4.340 0.002 0.000 0.260 233 L C -1.666 175.462 176.870 0.429 0.000 1.015 233 L CA -1.170 53.790 54.840 0.201 0.000 0.821 233 L CB 2.669 44.724 42.059 -0.008 0.000 1.370 233 L HN 0.614 nan 8.230 nan 0.000 0.416 234 Y N 2.824 123.337 120.300 0.354 0.000 2.433 234 Y HA 0.463 5.014 4.550 0.002 0.000 0.337 234 Y C -2.599 173.504 175.900 0.338 0.000 1.026 234 Y CA -1.919 56.397 58.100 0.360 0.000 1.037 234 Y CB 2.629 41.208 38.460 0.198 0.000 1.245 234 Y HN 0.227 nan 8.280 nan 0.000 0.443 235 P HA 0.102 nan 4.420 nan 0.000 0.276 235 P C -0.475 176.672 177.300 -0.256 0.000 1.235 235 P CA -0.118 62.731 63.100 -0.419 0.000 0.772 235 P CB 0.782 32.216 31.700 -0.444 0.000 0.871 236 M N 3.576 123.094 119.600 -0.136 0.000 2.251 236 M HA -0.027 4.454 4.480 0.002 0.000 0.343 236 M C 0.627 176.944 176.300 0.028 0.000 1.245 236 M CA 0.844 56.110 55.300 -0.058 0.000 1.061 236 M CB -1.248 31.302 32.600 -0.083 0.000 1.723 236 M HN 0.529 nan 8.290 nan 0.000 0.449 237 Y N -0.602 119.699 120.300 0.002 0.000 4.929 237 Y HA -0.144 4.407 4.550 0.002 0.000 0.252 237 Y C 0.955 176.842 175.900 -0.021 0.000 0.950 237 Y CA 1.412 59.501 58.100 -0.018 0.000 1.935 237 Y CB -2.026 36.402 38.460 -0.054 0.000 1.440 237 Y HN 1.137 nan 8.280 nan 0.000 0.567 238 G N -0.660 108.174 108.800 0.057 0.000 2.603 238 G HA2 -0.117 3.844 3.960 0.002 0.000 0.686 238 G HA3 -0.117 3.844 3.960 0.002 0.000 0.686 238 G C 0.333 175.160 174.900 -0.122 0.000 1.286 238 G CA -0.524 44.586 45.100 0.016 0.000 0.871 238 G HN 0.330 nan 8.290 nan 0.000 0.568 239 L N 1.186 122.354 121.223 -0.091 0.000 2.275 239 L HA 0.069 4.410 4.340 0.002 0.000 0.215 239 L C 3.069 179.939 176.870 0.001 0.000 1.119 239 L CA 1.603 56.409 54.840 -0.057 0.000 0.790 239 L CB -0.524 41.563 42.059 0.047 0.000 0.919 239 L HN 0.897 nan 8.230 nan 0.000 0.443 240 G N -0.429 108.385 108.800 0.024 0.000 2.479 240 G HA2 -0.270 3.691 3.960 0.002 0.000 0.220 240 G HA3 -0.270 3.691 3.960 0.002 0.000 0.220 240 G C 1.395 176.295 174.900 0.000 0.000 1.115 240 G CA 0.471 45.597 45.100 0.044 0.000 0.757 240 G HN 0.266 nan 8.290 nan 0.000 0.560 241 E N 0.131 120.308 120.200 -0.038 0.000 2.150 241 E HA 0.011 4.362 4.350 0.002 0.000 0.193 241 E C 2.620 179.177 176.600 -0.073 0.000 0.985 241 E CA 0.230 56.579 56.400 -0.085 0.000 0.814 241 E CB -0.270 29.363 29.700 -0.110 0.000 0.752 241 E HN 0.486 nan 8.360 nan 0.000 0.466 242 L N 0.900 122.108 121.223 -0.024 0.000 1.970 242 L HA -0.149 4.192 4.340 0.002 0.000 0.212 242 L C -0.552 176.409 176.870 0.153 0.000 1.071 242 L CA 1.610 56.485 54.840 0.059 0.000 0.751 242 L CB -1.649 40.437 42.059 0.045 0.000 0.889 242 L HN 0.203 nan 8.230 nan 0.000 0.432 243 P HA -0.191 nan 4.420 nan 0.000 0.216 243 P C 1.396 178.707 177.300 0.019 0.000 1.153 243 P CA 1.420 64.608 63.100 0.146 0.000 0.848 243 P CB -0.046 31.740 31.700 0.144 0.000 0.787 244 Q N -0.442 119.257 119.800 -0.169 0.000 2.135 244 Q HA -0.112 4.229 4.340 0.002 0.000 0.204 244 Q C 2.468 178.252 176.000 -0.360 0.000 0.981 244 Q CA 1.742 57.251 55.803 -0.490 0.000 0.856 244 Q CB -0.904 27.536 28.738 -0.497 0.000 0.902 244 Q HN 0.313 nan 8.270 nan 0.000 0.425 245 G N -0.126 108.561 108.800 -0.188 0.000 2.404 245 G HA2 -0.218 3.743 3.960 0.002 0.000 0.215 245 G HA3 -0.218 3.743 3.960 0.002 0.000 0.215 245 G C 0.981 175.777 174.900 -0.174 0.000 1.174 245 G CA 0.425 45.439 45.100 -0.143 0.000 0.780 245 G HN 0.231 nan 8.290 nan 0.000 0.537 246 F N 1.692 121.639 119.950 -0.006 0.000 2.259 246 F HA 0.170 4.698 4.527 0.002 0.000 0.298 246 F C 2.964 178.760 175.800 -0.008 0.000 1.088 246 F CA 0.637 58.657 58.000 0.032 0.000 1.358 246 F CB -0.219 38.810 39.000 0.049 0.000 1.040 246 F HN 0.229 nan 8.300 nan 0.000 0.505 247 A N 0.042 122.869 122.820 0.011 0.000 1.940 247 A HA -0.222 4.099 4.320 0.002 0.000 0.219 247 A C 2.346 179.721 177.584 -0.348 0.000 1.176 247 A CA 1.775 53.658 52.037 -0.257 0.000 0.631 247 A CB -0.722 17.933 19.000 -0.575 0.000 0.814 247 A HN 0.340 nan 8.150 nan 0.000 0.446 248 R N -0.974 119.322 120.500 -0.340 0.000 2.073 248 R HA -0.062 4.279 4.340 0.002 0.000 0.229 248 R C 2.076 178.280 176.300 -0.159 0.000 1.120 248 R CA 1.362 57.241 56.100 -0.369 0.000 0.967 248 R CB -0.395 29.501 30.300 -0.674 0.000 0.862 248 R HN 0.433 nan 8.270 nan 0.000 0.436 249 L N 0.624 121.835 121.223 -0.020 0.000 2.013 249 L HA -0.216 4.125 4.340 0.002 0.000 0.212 249 L C 2.348 179.373 176.870 0.258 0.000 1.073 249 L CA 2.247 57.200 54.840 0.188 0.000 0.753 249 L CB -0.843 41.340 42.059 0.206 0.000 0.890 249 L HN 0.143 nan 8.230 nan 0.000 0.432 250 S N -1.014 114.824 115.700 0.230 0.000 2.353 250 S HA -0.233 4.238 4.470 0.002 0.000 0.222 250 S C 2.149 176.923 174.600 0.290 0.000 1.035 250 S CA 1.482 59.864 58.200 0.304 0.000 1.025 250 S CB -0.610 62.860 63.200 0.449 0.000 0.902 250 S HN 0.673 nan 8.310 nan 0.000 0.440 251 A N 1.125 124.064 122.820 0.199 0.000 1.908 251 A HA -0.058 4.263 4.320 0.002 0.000 0.218 251 A C 2.126 179.762 177.584 0.088 0.000 1.181 251 A CA 1.685 53.806 52.037 0.140 0.000 0.627 251 A CB -0.857 18.142 19.000 -0.002 0.000 0.818 251 A HN 0.633 nan 8.150 nan 0.000 0.445 252 I N -2.342 118.268 120.570 0.066 0.000 2.264 252 I HA -0.275 3.896 4.170 0.002 0.000 0.248 252 I C 1.820 177.885 176.117 -0.087 0.000 1.111 252 I CA 1.407 62.692 61.300 -0.025 0.000 1.382 252 I CB -0.214 37.777 38.000 -0.015 0.000 1.060 252 I HN 0.432 nan 8.210 nan 0.000 0.418 253 Y N -0.338 119.998 120.300 0.061 0.000 2.457 253 Y HA 0.270 4.821 4.550 0.002 0.000 0.263 253 Y C 1.627 177.570 175.900 0.072 0.000 1.164 253 Y CA 0.454 58.593 58.100 0.066 0.000 1.274 253 Y CB 0.881 39.386 38.460 0.076 0.000 1.097 253 Y HN 0.212 nan 8.280 nan 0.000 0.523 254 G N -1.086 107.820 108.800 0.176 0.000 2.613 254 G HA2 -0.146 3.815 3.960 0.002 0.000 0.199 254 G HA3 -0.146 3.815 3.960 0.002 0.000 0.199 254 G C 0.603 175.594 174.900 0.152 0.000 0.991 254 G CA -0.470 44.714 45.100 0.141 0.000 0.756 254 G HN 0.541 nan 8.290 nan 0.000 0.515 255 G N 0.142 109.057 108.800 0.192 0.000 2.544 255 G HA2 0.501 4.463 3.960 0.002 0.000 0.242 255 G HA3 0.501 4.463 3.960 0.002 0.000 0.242 255 G C -0.131 174.873 174.900 0.174 0.000 1.247 255 G CA 0.899 46.108 45.100 0.183 0.000 0.840 255 G HN 0.452 nan 8.290 nan 0.000 0.578 256 T N 0.727 115.290 114.554 0.016 0.000 2.829 256 T HA 0.471 4.823 4.350 0.002 0.000 0.280 256 T C -1.270 173.329 174.700 -0.168 0.000 0.999 256 T CA -0.014 62.081 62.100 -0.009 0.000 0.983 256 T CB 1.168 69.980 68.868 -0.094 0.000 0.968 256 T HN 0.367 nan 8.240 nan 0.000 0.446 257 Y N 1.920 122.187 120.300 -0.055 0.000 2.361 257 Y HA 0.599 5.150 4.550 0.002 0.000 0.337 257 Y C -0.049 175.796 175.900 -0.092 0.000 0.965 257 Y CA -1.005 57.059 58.100 -0.061 0.000 1.091 257 Y CB 1.764 40.219 38.460 -0.009 0.000 1.182 257 Y HN 0.426 nan 8.280 nan 0.000 0.450 258 M N 5.448 125.019 119.600 -0.048 0.000 2.259 258 M HA 0.504 4.985 4.480 0.002 0.000 0.304 258 M C -1.262 174.994 176.300 -0.075 0.000 1.019 258 M CA -0.309 54.958 55.300 -0.055 0.000 0.922 258 M CB 1.757 34.305 32.600 -0.087 0.000 1.600 258 M HN 0.423 nan 8.290 nan 0.000 0.433 259 L N 0.951 122.122 121.223 -0.086 0.000 2.376 259 L HA 0.487 4.828 4.340 0.002 0.000 0.267 259 L C 0.524 177.354 176.870 -0.066 0.000 1.035 259 L CA -0.529 54.235 54.840 -0.126 0.000 0.800 259 L CB 0.973 42.919 42.059 -0.188 0.000 1.290 259 L HN 0.765 nan 8.230 nan 0.000 0.462 260 D N 0.177 120.540 120.400 -0.063 0.000 2.751 260 D HA -0.174 4.467 4.640 0.002 0.000 0.233 260 D C -0.508 175.788 176.300 -0.006 0.000 1.149 260 D CA 0.935 54.919 54.000 -0.027 0.000 0.682 260 D CB -0.716 40.076 40.800 -0.013 0.000 1.068 260 D HN 0.574 nan 8.370 nan 0.000 0.429 261 T N 1.233 115.785 114.554 -0.003 0.000 3.241 261 T HA 0.414 4.765 4.350 0.002 0.000 0.387 261 T C -2.550 172.169 174.700 0.032 0.000 1.451 261 T CA -1.083 61.028 62.100 0.018 0.000 1.363 261 T CB 1.689 70.567 68.868 0.016 0.000 1.074 261 T HN -0.015 nan 8.240 nan 0.000 0.598 262 P HA 0.169 nan 4.420 nan 0.000 0.268 262 P C -0.209 177.121 177.300 0.051 0.000 1.205 262 P CA -0.610 62.520 63.100 0.049 0.000 0.771 262 P CB 0.456 32.174 31.700 0.029 0.000 0.858 263 I N 3.825 124.436 120.570 0.067 0.000 2.311 263 I HA 0.001 4.172 4.170 0.002 0.000 0.297 263 I C 1.162 177.295 176.117 0.027 0.000 1.131 263 I CA 0.368 61.691 61.300 0.039 0.000 1.289 263 I CB -0.358 37.652 38.000 0.017 0.000 1.446 263 I HN 0.341 nan 8.210 nan 0.000 0.524 264 D N 4.270 124.682 120.400 0.020 0.000 2.178 264 D HA -0.117 4.524 4.640 0.002 0.000 0.201 264 D C 0.829 177.137 176.300 0.014 0.000 0.980 264 D CA 1.306 55.314 54.000 0.013 0.000 0.842 264 D CB 0.582 41.385 40.800 0.006 0.000 0.948 264 D HN 0.652 nan 8.370 nan 0.000 0.472 265 E N -0.402 119.805 120.200 0.012 0.000 2.388 265 E HA 0.250 4.601 4.350 0.002 0.000 0.289 265 E C -1.528 175.079 176.600 0.012 0.000 0.944 265 E CA -0.435 55.979 56.400 0.023 0.000 0.792 265 E CB 1.702 31.416 29.700 0.023 0.000 1.239 265 E HN -0.297 nan 8.360 nan 0.000 0.412 266 V N 4.548 124.475 119.914 0.023 0.000 2.607 266 V HA 0.364 4.485 4.120 0.002 0.000 0.289 266 V C 0.122 176.126 176.094 -0.151 0.000 1.053 266 V CA -0.374 61.898 62.300 -0.047 0.000 0.996 266 V CB 0.975 32.773 31.823 -0.042 0.000 0.995 266 V HN 0.572 nan 8.190 nan 0.000 0.476 267 L N 4.825 125.881 121.223 -0.278 0.000 2.325 267 L HA 0.546 4.887 4.340 0.002 0.000 0.281 267 L C -1.167 175.471 176.870 -0.387 0.000 1.004 267 L CA -0.497 54.203 54.840 -0.234 0.000 0.823 267 L CB 1.259 43.214 42.059 -0.175 0.000 1.236 267 L HN 0.558 nan 8.230 nan 0.000 0.415 268 Y N 1.264 121.557 120.300 -0.012 0.000 2.457 268 Y HA 0.381 4.932 4.550 0.001 0.000 0.333 268 Y C 0.172 176.049 175.900 -0.039 0.000 1.119 268 Y CA -1.113 56.983 58.100 -0.007 0.000 1.143 268 Y CB 1.192 39.679 38.460 0.045 0.000 1.230 268 Y HN 0.366 nan 8.280 nan 0.000 0.469 269 K N 1.882 122.343 120.400 0.102 0.000 2.378 269 K HA 0.077 4.398 4.320 0.002 0.000 0.288 269 K C -0.225 176.408 176.600 0.055 0.000 1.057 269 K CA -0.447 55.865 56.287 0.042 0.000 0.971 269 K CB 0.295 32.806 32.500 0.018 0.000 0.975 269 K HN 0.477 nan 8.250 nan 0.000 0.475 270 K N 4.579 125.000 120.400 0.036 0.000 2.359 270 K HA -0.342 3.979 4.320 0.002 0.000 0.242 270 K C -0.313 176.297 176.600 0.016 0.000 1.098 270 K CA 1.520 57.819 56.287 0.021 0.000 1.164 270 K CB -0.465 32.040 32.500 0.009 0.000 0.720 270 K HN 0.812 nan 8.250 nan 0.000 0.500 271 D N 1.554 121.961 120.400 0.011 0.000 3.177 271 D HA -0.269 4.372 4.640 0.002 0.000 0.179 271 D C 0.978 177.280 176.300 0.003 0.000 1.613 271 D CA 2.320 56.322 54.000 0.002 0.000 2.105 271 D CB -1.182 39.619 40.800 0.001 0.000 1.351 271 D HN 0.726 nan 8.370 nan 0.000 0.417 272 T N -0.864 113.698 114.554 0.013 0.000 2.951 272 T HA 0.192 4.543 4.350 0.002 0.000 0.268 272 T C 1.600 176.312 174.700 0.021 0.000 1.073 272 T CA 3.025 65.134 62.100 0.015 0.000 1.134 272 T CB -0.342 68.537 68.868 0.019 0.000 0.884 272 T HN 0.686 nan 8.240 nan 0.000 0.479 273 G N 1.132 109.955 108.800 0.039 0.000 2.347 273 G HA2 -0.266 3.695 3.960 0.002 0.000 0.247 273 G HA3 -0.266 3.695 3.960 0.002 0.000 0.247 273 G C 0.329 175.317 174.900 0.147 0.000 1.037 273 G CA 0.489 45.617 45.100 0.046 0.000 0.622 273 G HN 0.578 nan 8.290 nan 0.000 0.521 274 K N -0.168 120.300 120.400 0.113 0.000 2.339 274 K HA 0.303 4.624 4.320 0.002 0.000 0.260 274 K C 0.181 176.906 176.600 0.208 0.000 0.989 274 K CA -0.059 56.307 56.287 0.132 0.000 0.888 274 K CB 0.320 32.867 32.500 0.079 0.000 0.983 274 K HN 0.223 nan 8.250 nan 0.000 0.515 275 F N 1.197 121.162 119.950 0.025 0.000 2.412 275 F HA 0.032 4.560 4.527 0.001 0.000 0.348 275 F C 1.169 176.959 175.800 -0.017 0.000 1.102 275 F CA 0.168 58.149 58.000 -0.032 0.000 1.196 275 F CB 1.002 39.967 39.000 -0.059 0.000 1.144 275 F HN 0.639 nan 8.300 nan 0.000 0.541 276 E N 2.943 122.631 120.200 -0.853 0.000 2.279 276 E HA 0.411 4.762 4.350 0.002 0.000 0.199 276 E C 0.415 176.430 176.600 -0.974 0.000 0.893 276 E CA 0.450 56.456 56.400 -0.657 0.000 0.978 276 E CB 0.615 30.114 29.700 -0.334 0.000 0.964 276 E HN 0.875 nan 8.360 nan 0.000 0.486 277 G N -0.055 108.033 108.800 -1.187 0.000 2.427 277 G HA2 0.418 4.379 3.960 0.002 0.000 0.306 277 G HA3 0.418 4.379 3.960 0.002 0.000 0.306 277 G C -1.365 173.380 174.900 -0.259 0.000 1.280 277 G CA -0.213 44.491 45.100 -0.659 0.000 0.837 277 G HN 0.382 nan 8.290 nan 0.000 0.482 278 V N -3.088 116.837 119.914 0.019 0.000 3.102 278 V HA 0.939 5.060 4.120 0.002 0.000 0.312 278 V C -1.068 175.030 176.094 0.007 0.000 1.135 278 V CA -1.267 61.070 62.300 0.062 0.000 1.022 278 V CB 2.263 34.171 31.823 0.142 0.000 1.056 278 V HN 0.738 nan 8.190 nan 0.000 0.436 279 K N 2.276 122.672 120.400 -0.007 0.000 2.535 279 K HA 0.629 4.950 4.320 0.002 0.000 0.253 279 K C -0.586 176.005 176.600 -0.015 0.000 0.953 279 K CA 0.118 56.374 56.287 -0.051 0.000 0.863 279 K CB 1.760 34.230 32.500 -0.049 0.000 1.111 279 K HN 1.248 nan 8.250 nan 0.000 0.431 280 T N -0.825 113.717 114.554 -0.021 0.000 2.910 280 T HA 0.331 4.682 4.350 0.002 0.000 0.287 280 T C 1.111 175.817 174.700 0.011 0.000 1.050 280 T CA -0.782 61.340 62.100 0.038 0.000 1.011 280 T CB 1.457 70.416 68.868 0.152 0.000 1.195 280 T HN 0.537 nan 8.240 nan 0.000 0.540 281 K N 0.219 120.639 120.400 0.032 0.000 2.360 281 K HA 0.069 4.390 4.320 0.002 0.000 0.201 281 K C 1.011 177.631 176.600 0.034 0.000 1.046 281 K CA 1.055 57.356 56.287 0.023 0.000 0.945 281 K CB -0.455 32.061 32.500 0.026 0.000 0.750 281 K HN 0.575 nan 8.250 nan 0.000 0.464 282 L N 1.339 122.609 121.223 0.078 0.000 2.848 282 L HA 0.300 4.641 4.340 0.002 0.000 0.240 282 L C 0.636 177.534 176.870 0.047 0.000 1.232 282 L CA -0.050 54.863 54.840 0.122 0.000 1.031 282 L CB -0.273 41.924 42.059 0.231 0.000 1.338 282 L HN 0.600 nan 8.230 nan 0.000 0.509 283 G N 0.237 108.967 108.800 -0.118 0.000 2.482 283 G HA2 -0.185 3.776 3.960 0.002 0.000 0.214 283 G HA3 -0.185 3.776 3.960 0.002 0.000 0.214 283 G C -0.416 174.111 174.900 -0.621 0.000 1.271 283 G CA -0.548 44.356 45.100 -0.327 0.000 0.944 283 G HN 0.069 nan 8.290 nan 0.000 0.568 284 T N 0.644 114.673 114.554 -0.876 0.000 2.881 284 T HA 0.666 5.017 4.350 0.002 0.000 0.290 284 T C -1.048 173.161 174.700 -0.819 0.000 1.000 284 T CA -0.155 61.531 62.100 -0.691 0.000 0.978 284 T CB 1.163 69.842 68.868 -0.315 0.000 0.997 284 T HN 0.614 nan 8.240 nan 0.000 0.443 285 F N 1.657 121.634 119.950 0.044 0.000 2.551 285 F HA 0.626 5.154 4.527 0.002 0.000 0.316 285 F C 0.371 176.215 175.800 0.073 0.000 1.089 285 F CA -1.183 56.889 58.000 0.119 0.000 0.915 285 F CB 2.067 41.165 39.000 0.163 0.000 1.186 285 F HN 0.119 nan 8.300 nan 0.000 0.456 286 K N 1.894 122.459 120.400 0.275 0.000 2.318 286 K HA 0.942 5.263 4.320 0.002 0.000 0.249 286 K C -1.225 175.476 176.600 0.167 0.000 0.942 286 K CA -1.057 55.283 56.287 0.089 0.000 0.808 286 K CB 2.620 35.119 32.500 -0.001 0.000 1.189 286 K HN 0.747 nan 8.250 nan 0.000 0.428 287 A N 1.785 124.669 122.820 0.106 0.000 2.612 287 A HA 0.465 4.786 4.320 0.002 0.000 0.293 287 A C -2.480 175.210 177.584 0.176 0.000 1.075 287 A CA -1.099 51.054 52.037 0.195 0.000 0.680 287 A CB 1.147 20.334 19.000 0.310 0.000 1.279 287 A HN 0.499 nan 8.150 nan 0.000 0.411 288 P HA 0.100 nan 4.420 nan 0.000 0.230 288 P C -0.042 177.417 177.300 0.265 0.000 1.158 288 P CA 1.064 64.257 63.100 0.154 0.000 0.769 288 P CB -0.519 31.239 31.700 0.097 0.000 0.807 289 L N -4.938 116.498 121.223 0.355 0.000 2.775 289 L HA 0.771 5.112 4.340 0.002 0.000 0.263 289 L C -1.382 175.518 176.870 0.050 0.000 1.017 289 L CA -1.428 53.585 54.840 0.289 0.000 0.891 289 L CB 1.625 43.820 42.059 0.227 0.000 1.482 289 L HN -0.329 nan 8.230 nan 0.000 0.410 290 V N 1.381 121.149 119.914 -0.242 0.000 2.888 290 V HA 0.686 4.807 4.120 0.002 0.000 0.309 290 V C -1.242 174.746 176.094 -0.177 0.000 1.114 290 V CA -0.358 61.660 62.300 -0.471 0.000 0.940 290 V CB 2.153 33.243 31.823 -1.221 0.000 1.021 290 V HN 0.755 nan 8.190 nan 0.000 0.426 291 I N 5.958 126.435 120.570 -0.156 0.000 2.362 291 I HA 0.848 5.019 4.170 0.002 0.000 0.289 291 I C 0.045 176.117 176.117 -0.074 0.000 0.994 291 I CA -0.383 60.873 61.300 -0.072 0.000 1.158 291 I CB 1.641 39.583 38.000 -0.098 0.000 1.315 291 I HN 0.816 nan 8.210 nan 0.000 0.451 292 A N 4.523 127.362 122.820 0.033 0.000 2.606 292 A HA 0.642 4.964 4.320 0.002 0.000 0.293 292 A C -1.392 176.310 177.584 0.197 0.000 1.082 292 A CA -0.775 51.329 52.037 0.111 0.000 0.685 292 A CB 1.658 20.790 19.000 0.219 0.000 1.284 292 A HN 0.729 nan 8.150 nan 0.000 0.408 293 D N 0.606 121.173 120.400 0.279 0.000 2.387 293 D HA 0.490 5.131 4.640 0.002 0.000 0.251 293 D C -2.147 174.273 176.300 0.199 0.000 1.141 293 D CA -1.681 52.441 54.000 0.203 0.000 0.987 293 D CB 0.338 41.239 40.800 0.167 0.000 1.116 293 D HN 0.077 nan 8.370 nan 0.000 0.491 294 P HA -0.114 nan 4.420 nan 0.000 0.221 294 P C 1.073 178.346 177.300 -0.047 0.000 1.145 294 P CA 1.737 64.870 63.100 0.054 0.000 0.795 294 P CB -0.187 31.544 31.700 0.052 0.000 0.775 295 T N -5.521 108.964 114.554 -0.115 0.000 3.072 295 T HA -0.117 4.234 4.350 0.002 0.000 0.266 295 T C 1.226 175.695 174.700 -0.385 0.000 1.127 295 T CA 0.897 62.835 62.100 -0.271 0.000 1.107 295 T CB -0.980 67.686 68.868 -0.338 0.000 0.910 295 T HN 0.094 nan 8.240 nan 0.000 0.513 296 Y N -0.120 120.099 120.300 -0.135 0.000 2.478 296 Y HA 0.471 5.022 4.550 0.002 0.000 0.261 296 Y C 0.417 175.931 175.900 -0.642 0.000 1.127 296 Y CA -1.078 56.806 58.100 -0.360 0.000 1.288 296 Y CB 0.372 38.601 38.460 -0.384 0.000 1.084 296 Y HN 0.259 nan 8.280 nan 0.000 0.530 297 F N -0.122 119.873 119.950 0.075 0.000 2.566 297 F HA 0.307 4.835 4.527 0.002 0.000 0.352 297 F C -1.919 173.859 175.800 -0.036 0.000 1.534 297 F CA -1.824 56.201 58.000 0.042 0.000 1.097 297 F CB 0.927 39.958 39.000 0.051 0.000 1.488 297 F HN -0.163 nan 8.300 nan 0.000 0.562 298 P HA -0.226 nan 4.420 nan 0.000 0.217 298 P C 0.906 178.172 177.300 -0.057 0.000 1.151 298 P CA 1.747 64.781 63.100 -0.111 0.000 0.849 298 P CB 0.278 31.890 31.700 -0.147 0.000 0.787 299 E N 0.299 120.515 120.200 0.026 0.000 2.204 299 E HA -0.115 4.236 4.350 0.002 0.000 0.194 299 E C 1.463 178.082 176.600 0.033 0.000 0.989 299 E CA 0.943 57.360 56.400 0.029 0.000 0.824 299 E CB -0.737 28.992 29.700 0.049 0.000 0.756 299 E HN 0.332 nan 8.360 nan 0.000 0.477 300 K N 0.027 120.465 120.400 0.063 0.000 2.469 300 K HA 0.200 4.521 4.320 0.002 0.000 0.201 300 K C -0.400 176.212 176.600 0.020 0.000 1.028 300 K CA -0.010 56.291 56.287 0.024 0.000 1.170 300 K CB 0.138 32.630 32.500 -0.014 0.000 0.874 300 K HN 0.101 nan 8.250 nan 0.000 0.507 301 C N 1.671 120.979 119.300 0.012 0.000 2.634 301 C HA 0.417 4.878 4.460 0.002 0.000 0.313 301 C C -0.239 174.784 174.990 0.055 0.000 1.198 301 C CA -1.055 57.977 59.018 0.024 0.000 1.605 301 C CB 1.546 29.260 27.740 -0.043 0.000 2.196 301 C HN 0.416 nan 8.230 nan 0.000 0.486 302 K N 0.851 121.336 120.400 0.141 0.000 2.328 302 K HA 0.693 5.014 4.320 0.002 0.000 0.246 302 K C -0.431 176.361 176.600 0.320 0.000 0.955 302 K CA -0.180 56.218 56.287 0.186 0.000 0.817 302 K CB 1.617 34.182 32.500 0.109 0.000 1.208 302 K HN 0.490 nan 8.250 nan 0.000 0.432 303 S N 0.301 116.191 115.700 0.317 0.000 2.572 303 S HA -0.008 4.463 4.470 0.002 0.000 0.279 303 S C 0.960 175.592 174.600 0.053 0.000 1.341 303 S CA 0.018 58.304 58.200 0.144 0.000 1.043 303 S CB 0.361 63.600 63.200 0.065 0.000 0.887 303 S HN 0.744 nan 8.310 nan 0.000 0.516 304 T N 1.064 115.603 114.554 -0.025 0.000 3.107 304 T HA 0.378 4.729 4.350 0.002 0.000 0.249 304 T C 1.415 176.105 174.700 -0.017 0.000 1.096 304 T CA 0.666 62.762 62.100 -0.007 0.000 1.012 304 T CB -0.212 68.648 68.868 -0.014 0.000 0.977 304 T HN 1.451 nan 8.240 nan 0.000 0.527 305 G N 0.860 109.639 108.800 -0.035 0.000 2.284 305 G HA2 -0.222 3.739 3.960 0.002 0.000 0.230 305 G HA3 -0.222 3.739 3.960 0.002 0.000 0.230 305 G C -0.040 174.834 174.900 -0.043 0.000 1.021 305 G CA -0.133 44.951 45.100 -0.026 0.000 0.619 305 G HN 0.654 nan 8.290 nan 0.000 0.510 306 Q N 0.633 120.397 119.800 -0.060 0.000 2.259 306 Q HA 0.669 5.010 4.340 0.002 0.000 0.249 306 Q C 0.141 176.088 176.000 -0.089 0.000 0.914 306 Q CA -0.179 55.591 55.803 -0.056 0.000 0.904 306 Q CB 1.123 29.839 28.738 -0.036 0.000 1.213 306 Q HN 0.425 nan 8.270 nan 0.000 0.428 307 R N 0.881 121.344 120.500 -0.062 0.000 2.686 307 R HA 0.619 4.960 4.340 0.002 0.000 0.286 307 R C -1.211 175.069 176.300 -0.034 0.000 0.969 307 R CA -0.746 55.317 56.100 -0.061 0.000 0.898 307 R CB 1.964 32.237 30.300 -0.045 0.000 1.183 307 R HN 0.319 nan 8.270 nan 0.000 0.456 308 V N 3.580 123.479 119.914 -0.025 0.000 2.540 308 V HA 0.379 4.500 4.120 0.002 0.000 0.302 308 V C -0.359 175.732 176.094 -0.006 0.000 1.035 308 V CA -0.917 61.376 62.300 -0.012 0.000 0.873 308 V CB 1.836 33.657 31.823 -0.002 0.000 0.992 308 V HN 0.591 nan 8.190 nan 0.000 0.428 309 I N 5.059 125.621 120.570 -0.014 0.000 2.396 309 I HA 0.536 4.707 4.170 0.002 0.000 0.292 309 I C 0.093 176.193 176.117 -0.029 0.000 0.999 309 I CA 0.143 61.434 61.300 -0.015 0.000 1.310 309 I CB 0.685 38.674 38.000 -0.018 0.000 1.404 309 I HN 0.602 nan 8.210 nan 0.000 0.496 310 R N 6.321 126.796 120.500 -0.042 0.000 2.483 310 R HA 0.738 5.079 4.340 0.002 0.000 0.303 310 R C -1.354 174.886 176.300 -0.100 0.000 0.987 310 R CA -0.816 55.244 56.100 -0.067 0.000 0.881 310 R CB 1.761 32.022 30.300 -0.064 0.000 1.177 310 R HN 0.682 nan 8.270 nan 0.000 0.451 311 A N 4.971 127.760 122.820 -0.051 0.000 2.291 311 A HA 0.561 4.882 4.320 0.002 0.000 0.311 311 A C -0.270 177.335 177.584 0.034 0.000 1.224 311 A CA -0.673 51.374 52.037 0.018 0.000 0.821 311 A CB 0.532 19.622 19.000 0.150 0.000 1.172 311 A HN 0.698 nan 8.150 nan 0.000 0.494 312 I N 2.272 122.863 120.570 0.035 0.000 2.330 312 I HA 0.288 4.459 4.170 0.002 0.000 0.289 312 I C -0.676 175.557 176.117 0.192 0.000 1.001 312 I CA -0.329 61.022 61.300 0.084 0.000 1.193 312 I CB 1.251 39.269 38.000 0.030 0.000 1.345 312 I HN 0.522 nan 8.210 nan 0.000 0.461 313 C N 7.183 126.584 119.300 0.168 0.000 2.319 313 C HA 0.539 5.001 4.460 0.002 0.000 0.323 313 C C 0.332 175.435 174.990 0.187 0.000 1.277 313 C CA -0.817 58.304 59.018 0.172 0.000 1.517 313 C CB 0.361 28.208 27.740 0.178 0.000 2.206 313 C HN 0.575 nan 8.230 nan 0.000 0.486 314 I N 4.230 124.933 120.570 0.222 0.000 2.342 314 I HA 0.362 4.533 4.170 0.002 0.000 0.291 314 I C -0.124 176.178 176.117 0.308 0.000 1.010 314 I CA 0.175 61.654 61.300 0.299 0.000 1.308 314 I CB 0.506 38.694 38.000 0.313 0.000 1.400 314 I HN 0.470 nan 8.210 nan 0.000 0.488 315 L N 5.938 127.330 121.223 0.281 0.000 2.322 315 L HA 0.449 4.790 4.340 0.002 0.000 0.269 315 L C 0.571 177.581 176.870 0.234 0.000 1.012 315 L CA -0.712 54.209 54.840 0.134 0.000 0.815 315 L CB 1.242 43.180 42.059 -0.202 0.000 1.295 315 L HN 0.449 nan 8.230 nan 0.000 0.438 316 N N -0.704 118.103 118.700 0.178 0.000 2.280 316 N HA 0.064 4.805 4.740 0.002 0.000 0.192 316 N C -0.913 174.702 175.510 0.176 0.000 1.109 316 N CA 0.002 53.141 53.050 0.148 0.000 0.855 316 N CB 0.067 38.664 38.487 0.184 0.000 0.974 316 N HN 0.685 nan 8.380 nan 0.000 0.482 317 H N -3.998 115.100 119.070 0.047 0.000 3.042 317 H HA 0.538 5.095 4.556 0.002 0.000 0.346 317 H C -3.100 171.933 175.328 -0.491 0.000 1.294 317 H CA -1.959 54.032 56.048 -0.095 0.000 1.141 317 H CB 0.460 30.173 29.762 -0.080 0.000 1.872 317 H HN -0.262 nan 8.280 nan 0.000 0.541 318 P HA -0.000 nan 4.420 nan 0.000 0.269 318 P C -0.188 176.812 177.300 -0.501 0.000 1.217 318 P CA -0.477 62.050 63.100 -0.956 0.000 0.783 318 P CB 0.559 32.041 31.700 -0.365 0.000 0.898 319 V N 4.221 123.865 119.914 -0.451 0.000 2.572 319 V HA 0.090 4.211 4.120 0.002 0.000 0.291 319 V C -1.862 174.148 176.094 -0.140 0.000 1.039 319 V CA -1.228 60.936 62.300 -0.227 0.000 1.055 319 V CB -0.048 31.661 31.823 -0.190 0.000 0.969 319 V HN 0.578 nan 8.190 nan 0.000 0.482 320 P HA -0.018 nan 4.420 nan 0.000 0.263 320 P C 0.373 177.618 177.300 -0.092 0.000 1.175 320 P CA 0.545 63.617 63.100 -0.047 0.000 0.761 320 P CB 0.065 31.759 31.700 -0.010 0.000 0.794 321 N N -0.002 118.651 118.700 -0.078 0.000 2.747 321 N HA -0.147 4.594 4.740 0.002 0.000 0.249 321 N C 0.237 175.676 175.510 -0.119 0.000 1.107 321 N CA 1.521 54.526 53.050 -0.075 0.000 0.707 321 N CB -1.764 36.675 38.487 -0.079 0.000 1.054 321 N HN 0.603 nan 8.380 nan 0.000 0.555 322 T N -4.705 109.754 114.554 -0.159 0.000 3.145 322 T HA 0.319 4.671 4.350 0.002 0.000 0.281 322 T C 0.465 175.168 174.700 0.005 0.000 1.003 322 T CA 0.518 62.466 62.100 -0.253 0.000 0.901 322 T CB 0.502 69.121 68.868 -0.416 0.000 1.112 322 T HN 0.129 nan 8.240 nan 0.000 0.535 323 S N 2.621 118.342 115.700 0.035 0.000 3.641 323 S HA -0.184 4.288 4.470 0.002 0.000 0.346 323 S C 0.329 174.957 174.600 0.046 0.000 1.074 323 S CA 0.593 58.829 58.200 0.059 0.000 1.026 323 S CB -1.981 61.283 63.200 0.105 0.000 0.908 323 S HN 0.834 nan 8.310 nan 0.000 0.479 324 N N -2.123 116.585 118.700 0.013 0.000 2.721 324 N HA -0.227 4.514 4.740 0.002 0.000 0.249 324 N C 0.108 175.666 175.510 0.081 0.000 1.072 324 N CA 1.139 54.203 53.050 0.024 0.000 0.710 324 N CB -1.703 36.809 38.487 0.041 0.000 0.993 324 N HN 1.006 nan 8.380 nan 0.000 0.547 325 A N -0.165 122.703 122.820 0.080 0.000 2.445 325 A HA 0.163 4.484 4.320 0.002 0.000 0.242 325 A C 1.230 178.944 177.584 0.218 0.000 1.075 325 A CA 0.146 52.263 52.037 0.134 0.000 0.777 325 A CB 0.428 19.513 19.000 0.142 0.000 1.013 325 A HN 0.185 nan 8.150 nan 0.000 0.493 326 D N -0.185 120.330 120.400 0.192 0.000 2.249 326 D HA 0.035 4.676 4.640 0.002 0.000 0.205 326 D C 0.649 177.110 176.300 0.269 0.000 0.962 326 D CA 1.731 55.842 54.000 0.186 0.000 0.860 326 D CB 0.144 40.964 40.800 0.034 0.000 0.955 326 D HN 0.642 nan 8.370 nan 0.000 0.505 327 S N -0.718 115.121 115.700 0.232 0.000 2.607 327 S HA 0.727 5.198 4.470 0.002 0.000 0.273 327 S C -0.884 173.790 174.600 0.123 0.000 1.148 327 S CA -0.918 57.381 58.200 0.165 0.000 0.833 327 S CB 2.846 66.100 63.200 0.090 0.000 1.130 327 S HN 0.083 nan 8.310 nan 0.000 0.470 328 L N 0.595 121.880 121.223 0.105 0.000 2.700 328 L HA 0.456 4.797 4.340 0.002 0.000 0.255 328 L C -1.827 175.151 176.870 0.181 0.000 0.933 328 L CA -0.220 54.705 54.840 0.142 0.000 0.920 328 L CB 2.151 44.271 42.059 0.102 0.000 1.472 328 L HN 0.989 nan 8.230 nan 0.000 0.426 329 Q N 4.050 123.976 119.800 0.210 0.000 2.331 329 Q HA 0.637 4.978 4.340 0.002 0.000 0.267 329 Q C -1.686 174.491 176.000 0.294 0.000 1.006 329 Q CA -0.649 55.309 55.803 0.258 0.000 0.818 329 Q CB 1.992 30.858 28.738 0.212 0.000 1.276 329 Q HN 0.606 nan 8.270 nan 0.000 0.450 330 I N 5.091 125.811 120.570 0.250 0.000 2.354 330 I HA 0.360 4.532 4.170 0.002 0.000 0.292 330 I C -0.524 175.753 176.117 0.267 0.000 0.989 330 I CA -0.733 60.721 61.300 0.257 0.000 1.188 330 I CB 1.465 39.567 38.000 0.171 0.000 1.342 330 I HN 0.562 nan 8.210 nan 0.000 0.457 331 I N 7.290 128.029 120.570 0.281 0.000 2.330 331 I HA 0.354 4.525 4.170 0.002 0.000 0.289 331 I C -0.236 175.962 176.117 0.136 0.000 1.001 331 I CA -0.245 61.186 61.300 0.218 0.000 1.193 331 I CB 1.211 39.367 38.000 0.260 0.000 1.345 331 I HN 0.400 nan 8.210 nan 0.000 0.461 332 I N 8.690 129.239 120.570 -0.034 0.000 2.361 332 I HA 0.300 4.471 4.170 0.002 0.000 0.282 332 I C -2.262 173.767 176.117 -0.147 0.000 1.075 332 I CA -1.877 59.350 61.300 -0.122 0.000 1.205 332 I CB 0.518 38.266 38.000 -0.420 0.000 1.406 332 I HN 0.229 nan 8.210 nan 0.000 0.481 333 P HA 0.018 nan 4.420 nan 0.000 0.269 333 P C 0.083 177.265 177.300 -0.198 0.000 1.215 333 P CA -0.224 62.704 63.100 -0.286 0.000 0.780 333 P CB 0.582 31.970 31.700 -0.519 0.000 0.898 334 Q N 1.344 121.042 119.800 -0.170 0.000 2.119 334 Q HA -0.166 4.175 4.340 0.002 0.000 0.201 334 Q C 1.931 177.901 176.000 -0.051 0.000 0.972 334 Q CA 2.114 57.872 55.803 -0.075 0.000 0.847 334 Q CB -1.702 27.033 28.738 -0.006 0.000 0.903 334 Q HN 0.464 nan 8.270 nan 0.000 0.433 335 S N 0.620 116.284 115.700 -0.060 0.000 2.387 335 S HA -0.247 4.224 4.470 0.002 0.000 0.230 335 S C 1.812 176.414 174.600 0.003 0.000 1.035 335 S CA 1.250 59.438 58.200 -0.019 0.000 1.014 335 S CB -0.388 62.803 63.200 -0.015 0.000 0.836 335 S HN 0.400 nan 8.310 nan 0.000 0.466 336 Q N 0.306 120.118 119.800 0.019 0.000 2.500 336 Q HA 0.238 4.579 4.340 0.002 0.000 0.213 336 Q C 1.410 177.472 176.000 0.103 0.000 0.974 336 Q CA 0.644 56.512 55.803 0.108 0.000 0.918 336 Q CB -0.152 28.751 28.738 0.276 0.000 0.980 336 Q HN 0.633 nan 8.270 nan 0.000 0.505 337 L N -1.885 119.352 121.223 0.023 0.000 3.360 337 L HA 0.243 4.584 4.340 0.002 0.000 0.303 337 L C 0.575 177.438 176.870 -0.011 0.000 1.218 337 L CA 0.118 54.957 54.840 -0.003 0.000 1.059 337 L CB 0.840 42.855 42.059 -0.073 0.000 1.468 337 L HN 0.195 nan 8.230 nan 0.000 0.614 338 G N 1.850 110.646 108.800 -0.006 0.000 2.256 338 G HA2 -0.253 3.708 3.960 0.002 0.000 0.272 338 G HA3 -0.253 3.708 3.960 0.002 0.000 0.272 338 G C 0.076 174.966 174.900 -0.016 0.000 1.076 338 G CA 0.193 45.289 45.100 -0.007 0.000 0.882 338 G HN 0.353 nan 8.290 nan 0.000 0.497 339 R N -1.431 119.056 120.500 -0.022 0.000 2.943 339 R HA 0.659 5.000 4.340 0.002 0.000 0.246 339 R C 1.076 177.370 176.300 -0.009 0.000 1.201 339 R CA -0.852 55.232 56.100 -0.026 0.000 1.056 339 R CB 0.985 31.256 30.300 -0.049 0.000 1.243 339 R HN 0.088 nan 8.270 nan 0.000 0.498 340 K N -0.113 120.283 120.400 -0.007 0.000 2.352 340 K HA 0.171 4.492 4.320 0.002 0.000 0.194 340 K C -0.356 176.258 176.600 0.024 0.000 1.038 340 K CA 0.427 56.719 56.287 0.010 0.000 1.023 340 K CB 0.746 33.249 32.500 0.005 0.000 0.840 340 K HN 0.390 nan 8.250 nan 0.000 0.519 341 S N 0.896 116.597 115.700 0.002 0.000 2.547 341 S HA 0.269 4.741 4.470 0.002 0.000 0.281 341 S C -1.159 173.409 174.600 -0.054 0.000 1.118 341 S CA -1.214 56.985 58.200 -0.001 0.000 0.947 341 S CB 1.996 65.190 63.200 -0.012 0.000 1.053 341 S HN -0.022 nan 8.310 nan 0.000 0.482 342 D N 1.401 121.756 120.400 -0.075 0.000 2.390 342 D HA 0.259 4.900 4.640 0.002 0.000 0.236 342 D C 0.037 176.152 176.300 -0.308 0.000 1.189 342 D CA 0.339 54.212 54.000 -0.211 0.000 0.887 342 D CB 0.366 40.970 40.800 -0.328 0.000 1.198 342 D HN 0.405 nan 8.370 nan 0.000 0.444 343 I N 0.909 121.281 120.570 -0.331 0.000 2.498 343 I HA 0.288 4.459 4.170 0.002 0.000 0.301 343 I C -0.408 175.504 176.117 -0.340 0.000 0.984 343 I CA -0.754 60.369 61.300 -0.295 0.000 1.204 343 I CB 0.914 38.762 38.000 -0.253 0.000 1.362 343 I HN 0.216 nan 8.210 nan 0.000 0.471 344 Y N 3.304 123.560 120.300 -0.075 0.000 2.524 344 Y HA 0.651 5.202 4.550 0.002 0.000 0.344 344 Y C -0.387 175.470 175.900 -0.071 0.000 1.012 344 Y CA -0.990 57.080 58.100 -0.050 0.000 1.068 344 Y CB 2.373 40.801 38.460 -0.053 0.000 1.249 344 Y HN 0.114 nan 8.280 nan 0.000 0.468 345 V N 1.847 121.857 119.914 0.161 0.000 2.709 345 V HA 0.784 4.905 4.120 0.002 0.000 0.308 345 V C -0.817 175.315 176.094 0.063 0.000 1.062 345 V CA -0.946 61.391 62.300 0.062 0.000 0.901 345 V CB 1.644 33.489 31.823 0.037 0.000 1.003 345 V HN 0.819 nan 8.190 nan 0.000 0.425 346 A N 5.044 127.850 122.820 -0.024 0.000 2.318 346 A HA 0.938 5.259 4.320 0.002 0.000 0.317 346 A C -1.073 176.493 177.584 -0.029 0.000 1.159 346 A CA -0.396 51.607 52.037 -0.056 0.000 0.799 346 A CB 0.768 19.519 19.000 -0.416 0.000 1.194 346 A HN 0.684 nan 8.150 nan 0.000 0.479 347 I N 2.570 123.182 120.570 0.069 0.000 2.404 347 I HA 0.594 4.765 4.170 0.002 0.000 0.293 347 I C 0.163 176.276 176.117 -0.006 0.000 0.992 347 I CA -0.417 60.914 61.300 0.051 0.000 1.149 347 I CB 1.969 40.035 38.000 0.110 0.000 1.315 347 I HN 0.573 nan 8.210 nan 0.000 0.446 348 V N 1.885 121.743 119.914 -0.093 0.000 3.167 348 V HA 1.021 5.142 4.120 0.002 0.000 0.310 348 V C -0.333 175.732 176.094 -0.049 0.000 1.207 348 V CA -0.574 61.609 62.300 -0.195 0.000 1.059 348 V CB 1.661 33.093 31.823 -0.651 0.000 1.079 348 V HN 0.850 nan 8.190 nan 0.000 0.446 349 S N -1.055 114.674 115.700 0.049 0.000 2.757 349 S HA 0.384 4.855 4.470 0.002 0.000 0.285 349 S C 0.364 174.810 174.600 -0.257 0.000 1.196 349 S CA 0.147 58.170 58.200 -0.295 0.000 0.856 349 S CB 1.154 63.850 63.200 -0.839 0.000 1.212 349 S HN 1.211 nan 8.310 nan 0.000 0.516 350 D N 0.998 121.168 120.400 -0.384 0.000 2.315 350 D HA -0.097 4.545 4.640 0.002 0.000 0.211 350 D C 1.717 177.820 176.300 -0.329 0.000 0.977 350 D CA 1.480 55.288 54.000 -0.319 0.000 0.894 350 D CB -0.881 39.762 40.800 -0.262 0.000 0.910 350 D HN 0.734 nan 8.370 nan 0.000 0.490 351 A N 0.060 122.616 122.820 -0.440 0.000 2.125 351 A HA -0.159 4.162 4.320 0.002 0.000 0.219 351 A C 1.000 178.188 177.584 -0.660 0.000 1.156 351 A CA 1.140 52.839 52.037 -0.563 0.000 0.671 351 A CB -0.792 17.795 19.000 -0.687 0.000 0.794 351 A HN 0.489 nan 8.150 nan 0.000 0.459 352 H N -1.357 117.611 119.070 -0.170 0.000 2.512 352 H HA 0.266 4.823 4.556 0.002 0.000 0.276 352 H C -0.034 175.141 175.328 -0.256 0.000 1.126 352 H CA -0.202 55.769 56.048 -0.129 0.000 1.060 352 H CB -0.467 29.319 29.762 0.040 0.000 1.646 352 H HN 0.601 nan 8.280 nan 0.000 0.571 353 N N 0.432 118.959 118.700 -0.288 0.000 2.707 353 N HA -0.197 4.544 4.740 0.002 0.000 0.253 353 N C 0.714 176.087 175.510 -0.229 0.000 0.998 353 N CA 0.543 53.371 53.050 -0.370 0.000 0.751 353 N CB -0.613 37.403 38.487 -0.784 0.000 0.920 353 N HN 0.402 nan 8.380 nan 0.000 0.539 354 V N -4.081 115.733 119.914 -0.166 0.000 3.661 354 V HA 0.330 4.451 4.120 0.002 0.000 0.271 354 V C 0.923 176.811 176.094 -0.343 0.000 1.315 354 V CA 0.705 62.933 62.300 -0.120 0.000 1.072 354 V CB -0.183 31.636 31.823 -0.007 0.000 0.830 354 V HN 0.556 nan 8.190 nan 0.000 0.443 355 C N -0.731 118.212 119.300 -0.596 0.000 3.321 355 C HA 0.830 5.291 4.460 0.002 0.000 0.329 355 C C 0.375 174.808 174.990 -0.929 0.000 1.394 355 C CA -0.231 57.977 59.018 -1.351 0.000 1.291 355 C CB 0.999 27.884 27.740 -1.425 0.000 1.606 355 C HN 0.625 nan 8.230 nan 0.000 0.463 356 S N 0.378 115.478 115.700 -1.000 0.000 2.589 356 S HA 0.274 4.745 4.470 0.002 0.000 0.265 356 S C -0.151 174.442 174.600 -0.012 0.000 1.342 356 S CA -0.272 57.800 58.200 -0.215 0.000 1.005 356 S CB 0.315 63.629 63.200 0.189 0.000 0.909 356 S HN 0.994 nan 8.310 nan 0.000 0.555 357 K N 0.224 120.647 120.400 0.039 0.000 2.524 357 K HA 0.272 4.593 4.320 0.002 0.000 0.279 357 K C 1.420 178.059 176.600 0.065 0.000 0.993 357 K CA 1.153 57.449 56.287 0.015 0.000 1.030 357 K CB -0.439 32.069 32.500 0.014 0.000 0.891 357 K HN 1.107 nan 8.250 nan 0.000 0.488 358 G N 2.654 111.442 108.800 -0.021 0.000 2.268 358 G HA2 -0.219 3.742 3.960 0.002 0.000 0.240 358 G HA3 -0.219 3.742 3.960 0.002 0.000 0.240 358 G C 0.101 174.958 174.900 -0.073 0.000 1.010 358 G CA -0.076 44.994 45.100 -0.049 0.000 0.618 358 G HN 0.766 nan 8.290 nan 0.000 0.516 359 H N -0.900 118.187 119.070 0.028 0.000 2.509 359 H HA 0.644 5.201 4.556 0.002 0.000 0.359 359 H C -0.732 174.557 175.328 -0.065 0.000 1.253 359 H CA 0.245 56.350 56.048 0.096 0.000 1.373 359 H CB 1.059 30.893 29.762 0.121 0.000 1.555 359 H HN 0.210 nan 8.280 nan 0.000 0.586 360 Y N 0.014 120.383 120.300 0.113 0.000 2.492 360 Y HA 0.279 4.830 4.550 0.002 0.000 0.346 360 Y C -0.442 175.485 175.900 0.045 0.000 0.997 360 Y CA -0.639 57.475 58.100 0.023 0.000 1.025 360 Y CB 1.663 40.101 38.460 -0.037 0.000 1.263 360 Y HN 0.272 nan 8.280 nan 0.000 0.454 361 L N 3.296 124.592 121.223 0.122 0.000 2.296 361 L HA 0.836 5.177 4.340 0.002 0.000 0.286 361 L C -0.443 176.473 176.870 0.076 0.000 1.023 361 L CA -0.816 54.080 54.840 0.093 0.000 0.812 361 L CB 1.432 43.503 42.059 0.019 0.000 1.223 361 L HN 0.744 nan 8.230 nan 0.000 0.421 362 A N 5.764 128.634 122.820 0.082 0.000 2.311 362 A HA 0.733 5.054 4.320 0.002 0.000 0.306 362 A C -0.650 176.956 177.584 0.037 0.000 1.189 362 A CA -0.382 51.686 52.037 0.053 0.000 0.791 362 A CB 0.554 19.594 19.000 0.068 0.000 1.172 362 A HN 0.659 nan 8.150 nan 0.000 0.481 363 I N 4.376 124.937 120.570 -0.015 0.000 2.359 363 I HA 0.305 4.476 4.170 0.002 0.000 0.284 363 I C -0.514 175.576 176.117 -0.045 0.000 1.018 363 I CA -0.195 61.084 61.300 -0.035 0.000 1.173 363 I CB 1.025 38.975 38.000 -0.083 0.000 1.326 363 I HN 0.511 nan 8.210 nan 0.000 0.462 364 I N 5.536 126.082 120.570 -0.041 0.000 2.440 364 I HA 0.385 4.556 4.170 0.002 0.000 0.294 364 I C 0.349 176.423 176.117 -0.073 0.000 0.995 364 I CA -0.071 61.180 61.300 -0.081 0.000 1.306 364 I CB 1.690 39.573 38.000 -0.195 0.000 1.407 364 I HN 0.628 nan 8.210 nan 0.000 0.501 365 S N 3.494 119.165 115.700 -0.047 0.000 2.537 365 S HA 0.755 5.226 4.470 0.002 0.000 0.270 365 S C -0.786 173.809 174.600 -0.010 0.000 1.142 365 S CA -0.577 57.609 58.200 -0.024 0.000 0.870 365 S CB 2.385 65.584 63.200 -0.001 0.000 1.112 365 S HN 0.730 nan 8.310 nan 0.000 0.466 366 T N 1.504 116.042 114.554 -0.027 0.000 2.775 366 T HA 0.457 4.808 4.350 0.002 0.000 0.320 366 T C -1.568 173.117 174.700 -0.025 0.000 1.597 366 T CA -0.741 61.338 62.100 -0.035 0.000 1.022 366 T CB 0.832 69.645 68.868 -0.090 0.000 1.485 366 T HN 0.750 nan 8.240 nan 0.000 0.494 367 I N 3.254 123.812 120.570 -0.020 0.000 2.436 367 I HA 0.289 4.460 4.170 0.002 0.000 0.289 367 I C 0.613 176.713 176.117 -0.029 0.000 1.083 367 I CA -0.282 61.008 61.300 -0.016 0.000 1.372 367 I CB 0.422 38.420 38.000 -0.003 0.000 1.408 367 I HN 0.503 nan 8.210 nan 0.000 0.516 368 I N 7.380 127.932 120.570 -0.029 0.000 2.710 368 I HA -0.065 4.106 4.170 0.002 0.000 0.286 368 I C 1.297 177.396 176.117 -0.030 0.000 1.181 368 I CA 0.746 62.026 61.300 -0.034 0.000 1.430 368 I CB 0.301 38.285 38.000 -0.027 0.000 1.367 368 I HN 0.747 nan 8.210 nan 0.000 0.577 369 E N 3.584 123.764 120.200 -0.035 0.000 2.789 369 E HA 0.143 4.494 4.350 0.002 0.000 0.217 369 E C -0.096 176.485 176.600 -0.030 0.000 0.970 369 E CA -0.348 56.035 56.400 -0.028 0.000 1.201 369 E CB 0.607 30.292 29.700 -0.025 0.000 1.069 369 E HN 0.690 nan 8.360 nan 0.000 0.499 370 T N -1.449 113.082 114.554 -0.038 0.000 2.716 370 T HA 0.236 4.587 4.350 0.002 0.000 0.286 370 T C -0.042 174.633 174.700 -0.041 0.000 1.052 370 T CA -0.140 61.935 62.100 -0.041 0.000 1.024 370 T CB 1.548 70.382 68.868 -0.056 0.000 1.349 370 T HN -0.003 nan 8.240 nan 0.000 0.525 371 D N -0.713 119.663 120.400 -0.041 0.000 2.340 371 D HA 0.158 4.799 4.640 0.002 0.000 0.217 371 D C -0.030 176.238 176.300 -0.054 0.000 1.081 371 D CA -0.238 53.745 54.000 -0.029 0.000 0.842 371 D CB 0.040 40.834 40.800 -0.010 0.000 0.934 371 D HN 0.583 nan 8.370 nan 0.000 0.511 372 K N 0.840 121.164 120.400 -0.127 0.000 2.752 372 K HA 0.265 4.586 4.320 0.002 0.000 0.199 372 K C -2.272 174.097 176.600 -0.385 0.000 1.069 372 K CA -1.514 54.583 56.287 -0.317 0.000 1.033 372 K CB 2.477 34.783 32.500 -0.323 0.000 1.229 372 K HN -0.255 nan 8.250 nan 0.000 0.572 373 P HA -0.239 nan 4.420 nan 0.000 0.215 373 P C 1.050 178.286 177.300 -0.107 0.000 1.153 373 P CA 1.292 64.318 63.100 -0.124 0.000 0.853 373 P CB 0.012 31.706 31.700 -0.009 0.000 0.788 374 H N -1.128 117.975 119.070 0.055 0.000 2.426 374 H HA -0.090 4.467 4.556 0.002 0.000 0.298 374 H C 1.723 177.131 175.328 0.132 0.000 1.107 374 H CA 1.032 57.151 56.048 0.118 0.000 1.298 374 H CB -1.214 28.606 29.762 0.096 0.000 1.377 374 H HN 0.106 nan 8.280 nan 0.000 0.519 375 I N 1.708 122.201 120.570 -0.127 0.000 2.353 375 I HA -0.150 4.021 4.170 0.002 0.000 0.248 375 I C 2.299 178.393 176.117 -0.037 0.000 1.119 375 I CA 0.732 62.017 61.300 -0.025 0.000 1.417 375 I CB -0.784 37.167 38.000 -0.081 0.000 1.078 375 I HN 0.254 nan 8.210 nan 0.000 0.421 376 E N 0.873 121.019 120.200 -0.090 0.000 2.130 376 E HA -0.207 4.144 4.350 0.002 0.000 0.196 376 E C 2.030 178.550 176.600 -0.133 0.000 0.998 376 E CA 1.099 57.439 56.400 -0.099 0.000 0.806 376 E CB -0.134 29.503 29.700 -0.103 0.000 0.738 376 E HN 0.449 nan 8.360 nan 0.000 0.459 377 L N 0.741 121.866 121.223 -0.163 0.000 2.599 377 L HA -0.014 4.327 4.340 0.002 0.000 0.230 377 L C 2.132 178.753 176.870 -0.415 0.000 1.141 377 L CA 0.019 54.639 54.840 -0.367 0.000 0.877 377 L CB -0.069 41.645 42.059 -0.576 0.000 1.009 377 L HN 0.056 nan 8.230 nan 0.000 0.447 378 E N 1.551 121.697 120.200 -0.091 0.000 2.085 378 E HA -0.168 4.183 4.350 0.002 0.000 0.194 378 E C -0.614 175.997 176.600 0.019 0.000 0.994 378 E CA 1.562 58.022 56.400 0.100 0.000 0.801 378 E CB -0.878 28.900 29.700 0.131 0.000 0.743 378 E HN 0.242 nan 8.360 nan 0.000 0.453 379 P HA -0.148 nan 4.420 nan 0.000 0.216 379 P C 0.940 178.170 177.300 -0.117 0.000 1.150 379 P CA 2.179 65.229 63.100 -0.083 0.000 0.837 379 P CB -0.174 31.409 31.700 -0.196 0.000 0.786 380 A N -1.309 121.373 122.820 -0.230 0.000 1.898 380 A HA -0.159 4.162 4.320 0.002 0.000 0.216 380 A C 1.899 179.428 177.584 -0.090 0.000 1.181 380 A CA 1.260 53.162 52.037 -0.225 0.000 0.620 380 A CB -1.725 17.064 19.000 -0.352 0.000 0.819 380 A HN 0.036 nan 8.150 nan 0.000 0.442 381 F N 0.559 120.503 119.950 -0.010 0.000 2.161 381 F HA -0.121 4.407 4.527 0.002 0.000 0.300 381 F C 2.214 178.029 175.800 0.025 0.000 1.089 381 F CA 1.441 59.446 58.000 0.009 0.000 1.282 381 F CB -0.428 38.578 39.000 0.010 0.000 1.010 381 F HN 0.177 nan 8.300 nan 0.000 0.485 382 K N 0.058 120.579 120.400 0.202 0.000 2.211 382 K HA -0.095 4.227 4.320 0.002 0.000 0.203 382 K C 1.975 178.648 176.600 0.122 0.000 1.050 382 K CA 0.883 57.256 56.287 0.143 0.000 0.945 382 K CB -0.372 32.202 32.500 0.123 0.000 0.732 382 K HN 0.302 nan 8.250 nan 0.000 0.451 383 L N 0.709 122.001 121.223 0.116 0.000 2.275 383 L HA -0.116 4.225 4.340 0.002 0.000 0.215 383 L C 1.927 178.841 176.870 0.075 0.000 1.119 383 L CA 0.702 55.601 54.840 0.098 0.000 0.790 383 L CB -0.188 41.929 42.059 0.098 0.000 0.919 383 L HN 0.165 nan 8.230 nan 0.000 0.443 384 L N -1.022 120.261 121.223 0.100 0.000 2.446 384 L HA 0.204 4.545 4.340 0.002 0.000 0.219 384 L C 1.407 178.365 176.870 0.147 0.000 1.116 384 L CA 0.366 55.260 54.840 0.089 0.000 0.844 384 L CB -0.510 41.620 42.059 0.119 0.000 0.970 384 L HN 0.414 nan 8.230 nan 0.000 0.457 385 G N 0.449 109.341 108.800 0.153 0.000 2.553 385 G HA2 -0.235 3.726 3.960 0.002 0.000 0.242 385 G HA3 -0.235 3.726 3.960 0.002 0.000 0.242 385 G C -2.435 172.572 174.900 0.179 0.000 1.277 385 G CA -0.843 44.358 45.100 0.168 0.000 0.910 385 G HN 0.101 nan 8.290 nan 0.000 0.576 386 P HA 0.369 nan 4.420 nan 0.000 0.260 386 P C -0.001 177.463 177.300 0.272 0.000 1.207 386 P CA 0.328 63.535 63.100 0.178 0.000 0.780 386 P CB 0.098 31.848 31.700 0.082 0.000 0.789 387 I N 3.553 124.207 120.570 0.140 0.000 2.353 387 I HA 0.115 4.286 4.170 0.002 0.000 0.293 387 I C 1.469 177.659 176.117 0.121 0.000 0.992 387 I CA -0.450 60.918 61.300 0.113 0.000 1.268 387 I CB 1.607 39.620 38.000 0.022 0.000 1.387 387 I HN 0.303 nan 8.210 nan 0.000 0.478 388 E N 3.368 123.686 120.200 0.197 0.000 2.170 388 E HA 0.014 4.365 4.350 0.002 0.000 0.191 388 E C 0.006 176.736 176.600 0.217 0.000 0.981 388 E CA 0.709 57.265 56.400 0.261 0.000 0.830 388 E CB 0.254 30.235 29.700 0.469 0.000 0.775 388 E HN 0.538 nan 8.360 nan 0.000 0.470 389 E N 0.031 120.299 120.200 0.114 0.000 2.422 389 E HA 0.211 4.562 4.350 0.002 0.000 0.289 389 E C -1.693 174.756 176.600 -0.252 0.000 0.985 389 E CA -0.290 56.049 56.400 -0.102 0.000 0.812 389 E CB 1.101 30.735 29.700 -0.109 0.000 1.226 389 E HN -0.217 nan 8.360 nan 0.000 0.419 390 K N 3.234 123.384 120.400 -0.416 0.000 2.206 390 K HA 0.520 4.841 4.320 0.002 0.000 0.264 390 K C -0.892 175.357 176.600 -0.585 0.000 0.967 390 K CA -0.669 55.415 56.287 -0.340 0.000 0.844 390 K CB 1.174 33.510 32.500 -0.272 0.000 1.099 390 K HN 0.305 nan 8.250 nan 0.000 0.441 391 F N 3.438 123.292 119.950 -0.160 0.000 2.375 391 F HA 0.380 4.908 4.527 0.001 0.000 0.361 391 F C 0.173 175.754 175.800 -0.366 0.000 1.117 391 F CA -0.866 56.994 58.000 -0.233 0.000 1.037 391 F CB 0.999 39.853 39.000 -0.243 0.000 1.192 391 F HN 0.164 nan 8.300 nan 0.000 0.452 392 M N 2.504 122.008 119.600 -0.160 0.000 2.423 392 M HA 0.759 5.241 4.480 0.002 0.000 0.335 392 M C 0.154 176.319 176.300 -0.226 0.000 1.177 392 M CA -0.474 54.737 55.300 -0.149 0.000 1.038 392 M CB 1.861 34.453 32.600 -0.013 0.000 1.641 392 M HN 0.733 nan 8.290 nan 0.000 0.455 393 G N 2.316 111.015 108.800 -0.169 0.000 2.716 393 G HA2 0.604 4.565 3.960 0.002 0.000 0.299 393 G HA3 0.604 4.565 3.960 0.002 0.000 0.299 393 G C -1.796 173.126 174.900 0.035 0.000 1.450 393 G CA -0.658 44.434 45.100 -0.013 0.000 0.968 393 G HN 0.605 nan 8.290 nan 0.000 0.566 394 I N 1.191 121.817 120.570 0.093 0.000 2.441 394 I HA 0.716 4.887 4.170 0.002 0.000 0.295 394 I C 0.446 176.615 176.117 0.087 0.000 0.994 394 I CA -0.747 60.594 61.300 0.068 0.000 1.144 394 I CB 2.228 40.264 38.000 0.060 0.000 1.314 394 I HN 0.688 nan 8.210 nan 0.000 0.445 395 A N 4.927 127.781 122.820 0.056 0.000 2.374 395 A HA 0.571 4.892 4.320 0.002 0.000 0.305 395 A C -0.797 176.767 177.584 -0.033 0.000 1.053 395 A CA -0.557 51.512 52.037 0.054 0.000 0.726 395 A CB 1.275 20.324 19.000 0.082 0.000 1.229 395 A HN 0.726 nan 8.150 nan 0.000 0.431 396 E N 1.938 122.075 120.200 -0.105 0.000 2.249 396 E HA 0.490 4.841 4.350 0.002 0.000 0.280 396 E C -1.074 175.148 176.600 -0.630 0.000 1.016 396 E CA -0.444 55.737 56.400 -0.364 0.000 0.830 396 E CB 0.753 30.180 29.700 -0.455 0.000 1.081 396 E HN 0.633 nan 8.360 nan 0.000 0.395 397 L N 5.632 126.533 121.223 -0.536 0.000 2.268 397 L HA 0.325 4.666 4.340 0.002 0.000 0.289 397 L C -0.717 175.884 176.870 -0.448 0.000 1.064 397 L CA -0.442 54.175 54.840 -0.372 0.000 0.824 397 L CB -0.058 41.907 42.059 -0.157 0.000 1.202 397 L HN 0.467 nan 8.230 nan 0.000 0.433 398 F N 1.785 121.743 119.950 0.014 0.000 2.440 398 F HA 0.504 5.032 4.527 0.002 0.000 0.328 398 F C 0.605 176.410 175.800 0.007 0.000 1.070 398 F CA -0.718 57.291 58.000 0.014 0.000 1.011 398 F CB 1.396 40.406 39.000 0.016 0.000 1.226 398 F HN 0.456 nan 8.300 nan 0.000 0.491 399 E N 1.016 121.352 120.200 0.227 0.000 2.416 399 E HA 0.544 4.896 4.350 0.002 0.000 0.273 399 E C -3.166 173.502 176.600 0.112 0.000 0.935 399 E CA -2.547 53.930 56.400 0.129 0.000 0.784 399 E CB 2.248 32.000 29.700 0.086 0.000 1.301 399 E HN 0.131 nan 8.360 nan 0.000 0.454 400 P HA 0.086 nan 4.420 nan 0.000 0.271 400 P C -0.252 177.070 177.300 0.036 0.000 1.218 400 P CA -0.243 62.885 63.100 0.046 0.000 0.780 400 P CB 1.307 33.024 31.700 0.028 0.000 0.901 401 R N 0.425 120.937 120.500 0.019 0.000 2.062 401 R HA 0.024 4.365 4.340 0.002 0.000 0.229 401 R C 1.040 177.339 176.300 -0.001 0.000 1.128 401 R CA 1.122 57.230 56.100 0.013 0.000 0.960 401 R CB 0.079 30.382 30.300 0.005 0.000 0.855 401 R HN 0.578 nan 8.270 nan 0.000 0.432 402 E N -0.299 119.886 120.200 -0.024 0.000 2.355 402 E HA 0.018 4.369 4.350 0.002 0.000 0.261 402 E C -0.380 176.194 176.600 -0.044 0.000 0.943 402 E CA -0.260 56.120 56.400 -0.034 0.000 0.806 402 E CB 1.390 31.057 29.700 -0.054 0.000 1.286 402 E HN 0.093 nan 8.360 nan 0.000 0.424 403 D N -0.797 119.582 120.400 -0.034 0.000 2.340 403 D HA 0.063 4.704 4.640 0.002 0.000 0.220 403 D C 1.019 177.252 176.300 -0.111 0.000 1.039 403 D CA 0.774 54.769 54.000 -0.008 0.000 0.866 403 D CB 0.187 41.020 40.800 0.056 0.000 0.913 403 D HN 0.673 nan 8.370 nan 0.000 0.523 404 G N -0.213 108.434 108.800 -0.255 0.000 2.157 404 G HA2 -0.326 3.635 3.960 0.002 0.000 0.239 404 G HA3 -0.326 3.635 3.960 0.002 0.000 0.239 404 G C 1.222 175.782 174.900 -0.566 0.000 0.982 404 G CA 0.436 45.178 45.100 -0.597 0.000 0.650 404 G HN 0.323 nan 8.290 nan 0.000 0.527 405 S N 0.342 115.907 115.700 -0.226 0.000 2.402 405 S HA -0.049 4.422 4.470 0.002 0.000 0.229 405 S C 2.447 176.988 174.600 -0.098 0.000 1.021 405 S CA 1.506 59.647 58.200 -0.098 0.000 0.974 405 S CB -0.108 63.078 63.200 -0.023 0.000 0.800 405 S HN 0.585 nan 8.310 nan 0.000 0.484 406 K N 1.903 122.236 120.400 -0.111 0.000 2.001 406 K HA -0.075 4.246 4.320 0.002 0.000 0.208 406 K C 1.231 177.785 176.600 -0.077 0.000 1.048 406 K CA 1.572 57.813 56.287 -0.076 0.000 0.932 406 K CB -0.666 31.792 32.500 -0.070 0.000 0.715 406 K HN 0.551 nan 8.250 nan 0.000 0.437 407 D N -1.092 119.229 120.400 -0.132 0.000 2.441 407 D HA 0.017 4.658 4.640 0.002 0.000 0.210 407 D C -0.332 175.905 176.300 -0.106 0.000 1.102 407 D CA -0.264 53.681 54.000 -0.091 0.000 0.840 407 D CB -0.605 40.134 40.800 -0.102 0.000 0.990 407 D HN 0.173 nan 8.370 nan 0.000 0.505 408 N N -0.090 118.465 118.700 -0.242 0.000 2.708 408 N HA -0.179 4.562 4.740 0.002 0.000 0.249 408 N C -0.913 174.386 175.510 -0.352 0.000 1.097 408 N CA 0.336 53.223 53.050 -0.272 0.000 0.710 408 N CB -1.180 37.366 38.487 0.098 0.000 1.032 408 N HN 0.421 nan 8.380 nan 0.000 0.551 409 I N 1.272 121.520 120.570 -0.537 0.000 2.347 409 I HA 0.158 4.329 4.170 0.002 0.000 0.283 409 I C -0.503 175.307 176.117 -0.511 0.000 1.058 409 I CA -0.581 60.389 61.300 -0.549 0.000 1.202 409 I CB 0.226 37.792 38.000 -0.723 0.000 1.386 409 I HN 0.026 nan 8.210 nan 0.000 0.475 410 Y N 6.648 126.823 120.300 -0.208 0.000 2.594 410 Y HA 0.438 4.990 4.550 0.002 0.000 0.342 410 Y C 0.142 175.994 175.900 -0.079 0.000 1.010 410 Y CA -0.444 57.586 58.100 -0.116 0.000 1.270 410 Y CB 0.521 38.927 38.460 -0.091 0.000 1.125 410 Y HN 0.377 nan 8.280 nan 0.000 0.513 411 L N 2.949 124.200 121.223 0.046 0.000 2.343 411 L HA 0.502 4.843 4.340 0.002 0.000 0.275 411 L C 0.521 177.438 176.870 0.078 0.000 1.056 411 L CA -0.786 54.094 54.840 0.067 0.000 0.804 411 L CB 1.448 43.540 42.059 0.055 0.000 1.203 411 L HN 0.553 nan 8.230 nan 0.000 0.440 412 S N 1.823 117.567 115.700 0.073 0.000 2.672 412 S HA 0.544 5.015 4.470 0.002 0.000 0.276 412 S C -0.134 174.475 174.600 0.015 0.000 1.207 412 S CA -0.949 57.275 58.200 0.041 0.000 1.002 412 S CB 1.227 64.440 63.200 0.021 0.000 0.998 412 S HN 0.531 nan 8.310 nan 0.000 0.542 413 R N 0.797 121.284 120.500 -0.021 0.000 2.500 413 R HA 0.460 4.801 4.340 0.002 0.000 0.275 413 R C 0.114 176.323 176.300 -0.152 0.000 1.051 413 R CA -0.508 55.574 56.100 -0.030 0.000 1.088 413 R CB 0.792 31.090 30.300 -0.004 0.000 1.063 413 R HN 0.642 nan 8.270 nan 0.000 0.511 414 S N 1.221 116.877 115.700 -0.074 0.000 2.566 414 S HA 0.002 4.474 4.470 0.002 0.000 0.280 414 S C -0.462 174.027 174.600 -0.186 0.000 1.343 414 S CA -0.104 58.016 58.200 -0.133 0.000 1.036 414 S CB 0.122 63.337 63.200 0.025 0.000 0.866 414 S HN 0.238 nan 8.310 nan 0.000 0.526 415 Y N 2.260 122.618 120.300 0.096 0.000 2.465 415 Y HA 0.157 4.708 4.550 0.002 0.000 0.331 415 Y C 0.999 176.919 175.900 0.033 0.000 1.102 415 Y CA -0.977 57.170 58.100 0.078 0.000 1.358 415 Y CB 0.019 38.535 38.460 0.094 0.000 1.213 415 Y HN 0.654 nan 8.280 nan 0.000 0.525 416 D N 1.291 121.782 120.400 0.151 0.000 2.440 416 D HA 0.365 5.006 4.640 0.002 0.000 0.269 416 D C 0.469 176.790 176.300 0.036 0.000 1.249 416 D CA -0.369 53.672 54.000 0.068 0.000 1.055 416 D CB 0.543 41.374 40.800 0.052 0.000 1.104 416 D HN 0.427 nan 8.370 nan 0.000 0.561 417 A N -0.812 122.022 122.820 0.024 0.000 2.379 417 A HA 0.311 4.632 4.320 0.002 0.000 0.236 417 A C 0.761 178.353 177.584 0.014 0.000 1.272 417 A CA -0.013 52.039 52.037 0.026 0.000 0.886 417 A CB -1.063 17.973 19.000 0.060 0.000 0.962 417 A HN 0.562 nan 8.150 nan 0.000 0.504 418 S N -0.048 115.608 115.700 -0.074 0.000 2.593 418 S HA 0.241 4.712 4.470 0.002 0.000 0.269 418 S C 1.164 175.491 174.600 -0.455 0.000 1.334 418 S CA 0.266 58.333 58.200 -0.223 0.000 1.015 418 S CB 1.126 64.162 63.200 -0.274 0.000 0.912 418 S HN 0.755 nan 8.310 nan 0.000 0.541 419 S N 0.249 115.511 115.700 -0.731 0.000 2.496 419 S HA 0.084 4.555 4.470 0.002 0.000 0.224 419 S C 0.518 174.858 174.600 -0.433 0.000 0.996 419 S CA 0.548 58.318 58.200 -0.716 0.000 0.927 419 S CB -0.909 61.771 63.200 -0.866 0.000 0.774 419 S HN 1.054 nan 8.310 nan 0.000 0.524 420 H N -2.368 116.545 119.070 -0.261 0.000 3.043 420 H HA 0.663 5.220 4.556 0.002 0.000 0.302 420 H C -0.637 174.571 175.328 -0.199 0.000 1.506 420 H CA -1.402 54.539 56.048 -0.179 0.000 1.282 420 H CB -0.276 29.533 29.762 0.078 0.000 1.914 420 H HN -0.059 nan 8.280 nan 0.000 0.625 421 F N -0.565 119.561 119.950 0.293 0.000 2.664 421 F HA 0.248 4.776 4.527 0.002 0.000 0.303 421 F C 1.833 177.742 175.800 0.182 0.000 1.092 421 F CA -0.027 58.074 58.000 0.168 0.000 1.305 421 F CB 0.135 39.202 39.000 0.112 0.000 1.054 421 F HN 0.616 nan 8.300 nan 0.000 0.565 422 E N 0.658 121.138 120.200 0.467 0.000 2.058 422 E HA -0.203 4.148 4.350 0.002 0.000 0.194 422 E C 2.401 179.120 176.600 0.199 0.000 0.997 422 E CA 1.980 58.548 56.400 0.280 0.000 0.801 422 E CB -0.160 29.709 29.700 0.283 0.000 0.746 422 E HN 0.273 nan 8.360 nan 0.000 0.450 423 S N -0.234 115.575 115.700 0.183 0.000 2.402 423 S HA -0.161 4.310 4.470 0.002 0.000 0.229 423 S C 2.016 176.714 174.600 0.164 0.000 1.021 423 S CA 1.264 59.544 58.200 0.134 0.000 0.974 423 S CB -0.297 62.958 63.200 0.092 0.000 0.800 423 S HN 0.284 nan 8.310 nan 0.000 0.484 424 M N 3.053 122.800 119.600 0.245 0.000 2.117 424 M HA -0.110 4.372 4.480 0.002 0.000 0.262 424 M C 2.362 178.763 176.300 0.168 0.000 1.065 424 M CA 2.468 57.937 55.300 0.282 0.000 1.114 424 M CB -1.633 31.256 32.600 0.482 0.000 1.361 424 M HN 0.667 nan 8.290 nan 0.000 0.408 425 T N -1.973 112.662 114.554 0.136 0.000 2.904 425 T HA -0.115 4.236 4.350 0.002 0.000 0.267 425 T C 1.428 176.158 174.700 0.050 0.000 1.059 425 T CA 1.445 63.578 62.100 0.054 0.000 1.137 425 T CB -0.517 68.370 68.868 0.032 0.000 0.879 425 T HN 0.294 nan 8.240 nan 0.000 0.467 426 D N 1.499 121.943 120.400 0.073 0.000 2.123 426 D HA -0.092 4.549 4.640 0.002 0.000 0.196 426 D C 1.895 178.235 176.300 0.066 0.000 0.992 426 D CA 1.318 55.355 54.000 0.062 0.000 0.833 426 D CB -0.594 40.246 40.800 0.068 0.000 0.954 426 D HN 0.424 nan 8.370 nan 0.000 0.455 427 D N -0.253 120.195 120.400 0.081 0.000 2.144 427 D HA -0.100 4.541 4.640 0.002 0.000 0.199 427 D C 2.055 178.402 176.300 0.078 0.000 0.984 427 D CA 0.356 54.403 54.000 0.080 0.000 0.834 427 D CB 0.147 40.997 40.800 0.083 0.000 0.955 427 D HN -0.016 nan 8.370 nan 0.000 0.465 428 V N 0.206 120.157 119.914 0.062 0.000 2.283 428 V HA -0.182 3.939 4.120 0.002 0.000 0.243 428 V C 2.388 178.528 176.094 0.077 0.000 1.039 428 V CA 1.572 63.899 62.300 0.045 0.000 1.016 428 V CB -0.358 31.451 31.823 -0.023 0.000 0.650 428 V HN 0.129 nan 8.190 nan 0.000 0.449 429 K N -0.084 120.349 120.400 0.054 0.000 2.113 429 K HA -0.263 4.058 4.320 0.002 0.000 0.208 429 K C 1.904 178.600 176.600 0.161 0.000 1.047 429 K CA 2.123 58.460 56.287 0.083 0.000 0.928 429 K CB -0.302 32.220 32.500 0.036 0.000 0.716 429 K HN 0.536 nan 8.250 nan 0.000 0.446 430 D N 0.459 120.933 120.400 0.123 0.000 2.075 430 D HA -0.100 4.541 4.640 0.002 0.000 0.196 430 D C 1.693 178.108 176.300 0.192 0.000 0.985 430 D CA 1.177 55.259 54.000 0.136 0.000 0.834 430 D CB -0.014 40.842 40.800 0.094 0.000 0.987 430 D HN 0.077 nan 8.370 nan 0.000 0.452 431 I N -0.212 120.450 120.570 0.153 0.000 2.248 431 I HA -0.285 3.886 4.170 0.002 0.000 0.248 431 I C 2.088 178.260 176.117 0.092 0.000 1.107 431 I CA 1.025 62.400 61.300 0.126 0.000 1.373 431 I CB -0.401 37.658 38.000 0.098 0.000 1.055 431 I HN 0.189 nan 8.210 nan 0.000 0.418 432 Y N 0.921 121.233 120.300 0.019 0.000 2.070 432 Y HA -0.390 4.161 4.550 0.002 0.000 0.280 432 Y C 2.484 178.396 175.900 0.021 0.000 1.148 432 Y CA 2.098 60.196 58.100 -0.002 0.000 1.125 432 Y CB -0.441 38.037 38.460 0.029 0.000 0.975 432 Y HN 0.106 nan 8.280 nan 0.000 0.492 433 F N 0.943 120.909 119.950 0.027 0.000 2.095 433 F HA -0.260 4.268 4.527 0.002 0.000 0.298 433 F C 2.392 178.125 175.800 -0.111 0.000 1.104 433 F CA 2.109 60.080 58.000 -0.048 0.000 1.232 433 F CB -0.451 38.573 39.000 0.041 0.000 0.987 433 F HN -0.087 nan 8.300 nan 0.000 0.475 434 R N -0.381 120.188 120.500 0.114 0.000 2.117 434 R HA -0.172 4.169 4.340 0.002 0.000 0.243 434 R C 2.003 178.145 176.300 -0.264 0.000 1.143 434 R CA 1.739 57.870 56.100 0.052 0.000 0.968 434 R CB -0.622 29.833 30.300 0.258 0.000 0.863 434 R HN 0.296 nan 8.270 nan 0.000 0.444 435 V N -1.065 118.513 119.914 -0.560 0.000 2.492 435 V HA -0.089 4.032 4.120 0.002 0.000 0.241 435 V C 1.916 177.693 176.094 -0.528 0.000 1.041 435 V CA 1.734 63.528 62.300 -0.845 0.000 1.057 435 V CB 0.045 31.387 31.823 -0.802 0.000 0.711 435 V HN 0.298 nan 8.190 nan 0.000 0.468 436 T N -0.445 113.779 114.554 -0.551 0.000 2.896 436 T HA 0.157 4.508 4.350 0.002 0.000 0.263 436 T C 1.530 176.038 174.700 -0.319 0.000 1.050 436 T CA 1.479 63.307 62.100 -0.453 0.000 1.140 436 T CB -0.033 68.390 68.868 -0.741 0.000 0.877 436 T HN 0.770 nan 8.240 nan 0.000 0.457 437 G N 1.113 109.579 108.800 -0.556 0.000 2.175 437 G HA2 -0.175 3.786 3.960 0.002 0.000 0.244 437 G HA3 -0.175 3.786 3.960 0.002 0.000 0.244 437 G C -0.011 174.294 174.900 -0.993 0.000 0.982 437 G CA -0.120 44.503 45.100 -0.795 0.000 0.641 437 G HN 0.620 nan 8.290 nan 0.000 0.527 438 H N -0.081 118.726 119.070 -0.439 0.000 2.806 438 H HA 0.368 4.925 4.556 0.002 0.000 0.367 438 H C -2.620 172.880 175.328 0.287 0.000 1.136 438 H CA -1.749 54.272 56.048 -0.045 0.000 1.178 438 H CB 2.199 31.953 29.762 -0.013 0.000 1.718 438 H HN 0.021 nan 8.280 nan 0.000 0.540 439 P HA -0.112 nan 4.420 nan 0.000 0.266 439 P C 0.012 177.579 177.300 0.445 0.000 1.193 439 P CA -0.285 63.092 63.100 0.461 0.000 0.770 439 P CB 0.680 32.539 31.700 0.265 0.000 0.836 440 L N 4.631 126.055 121.223 0.336 0.000 2.433 440 L HA 0.145 4.486 4.340 0.002 0.000 0.284 440 L C -0.756 176.107 176.870 -0.013 0.000 1.120 440 L CA 0.117 54.962 54.840 0.008 0.000 0.879 440 L CB -0.344 41.546 42.059 -0.282 0.000 1.232 440 L HN 0.011 nan 8.230 nan 0.000 0.454 441 V N 6.569 126.493 119.914 0.017 0.000 2.427 441 V HA 0.324 4.445 4.120 0.002 0.000 0.286 441 V C 0.295 176.354 176.094 -0.059 0.000 1.034 441 V CA -0.685 61.608 62.300 -0.012 0.000 0.893 441 V CB 1.583 33.425 31.823 0.031 0.000 0.982 441 V HN 0.526 nan 8.190 nan 0.000 0.452 442 L N 4.724 125.890 121.223 -0.096 0.000 2.281 442 L HA 0.457 4.798 4.340 0.002 0.000 0.285 442 L C 0.126 177.000 176.870 0.007 0.000 1.074 442 L CA -0.172 54.595 54.840 -0.123 0.000 0.817 442 L CB 0.971 42.824 42.059 -0.343 0.000 1.168 442 L HN 0.540 nan 8.230 nan 0.000 0.434 443 K N 2.539 122.976 120.400 0.061 0.000 2.138 443 K HA 0.308 4.629 4.320 0.002 0.000 0.263 443 K C -0.560 176.153 176.600 0.188 0.000 0.965 443 K CA -0.559 55.794 56.287 0.111 0.000 0.868 443 K CB 1.366 33.891 32.500 0.042 0.000 1.083 443 K HN 0.321 nan 8.250 nan 0.000 0.443 444 Q N 2.816 122.693 119.800 0.129 0.000 2.267 444 Q HA 0.216 4.557 4.340 0.002 0.000 0.255 444 Q C -0.380 175.621 176.000 0.001 0.000 0.923 444 Q CA -0.108 55.684 55.803 -0.017 0.000 0.925 444 Q CB 0.973 29.617 28.738 -0.155 0.000 1.195 444 Q HN 0.611 nan 8.270 nan 0.000 0.417 445 R N 0.000 120.500 120.500 -0.001 0.000 2.786 445 R HA 0.000 4.341 4.340 0.002 0.000 0.208 445 R CA 0.000 56.120 56.100 0.034 0.000 0.921 445 R CB 0.000 30.332 30.300 0.053 0.000 0.687 445 R HN 0.000 nan 8.270 nan 0.000 0.535