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 2z27_1_A DATA FIRST_RESID 4 DATA SEQUENCE SQVLKIRRPD DWHLHLRDGD MLKTVVPYTS EIYGRAIVMP NLAPPVTTVE DATA SEQUENCE AAVAYRQRIL DAVPAGHDFT PLMTCYLTDS LDPNELERGF NEGVFTAAXL DATA SEQUENCE YPANASTNSS HGVTSVDAIM PVLERMEKIG MPLLVHGEVT HADIDIFDRE DATA SEQUENCE ARFIESVMEP LRQRLTALKV VFEHITTKDA ADYVRDGNER LAATITPQHL DATA SEQUENCE MFNRNHMLVG GVRPHLYCLP ILKRNIHQQA LRELVASGFN RVFLGTDSAP DATA SEQUENCE HARHRKESSC GCAGCFNAPT ALGSYATVFE EMNALQHFEA FCSVNGPQFY DATA SEQUENCE GLPVNDTFIE LVREEQQVAE SIALTDDTLV PFLAGETVRW SVK 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.570 174.600 -0.050 0.000 1.055 4 S CA 0.000 58.158 58.200 -0.071 0.000 1.107 4 S CB 0.000 63.139 63.200 -0.101 0.000 0.593 5 Q N 0.821 120.573 119.800 -0.079 0.000 2.337 5 Q HA 0.493 4.833 4.340 -0.000 0.000 0.270 5 Q C -1.063 175.005 176.000 0.115 0.000 1.002 5 Q CA -0.127 55.682 55.803 0.011 0.000 0.888 5 Q CB 0.693 29.446 28.738 0.025 0.000 1.222 5 Q HN 0.643 nan 8.270 nan 0.000 0.400 6 V N 5.467 125.490 119.914 0.182 0.000 2.555 6 V HA 0.419 4.539 4.120 -0.000 0.000 0.302 6 V C -0.322 175.913 176.094 0.235 0.000 1.038 6 V CA -0.723 61.713 62.300 0.225 0.000 0.887 6 V CB 1.788 33.682 31.823 0.119 0.000 0.991 6 V HN 0.713 nan 8.190 nan 0.000 0.434 7 L N 4.669 126.029 121.223 0.230 0.000 2.342 7 L HA 0.550 4.889 4.340 -0.000 0.000 0.276 7 L C -0.220 176.705 176.870 0.092 0.000 0.997 7 L CA -0.386 54.498 54.840 0.074 0.000 0.838 7 L CB 1.492 43.431 42.059 -0.201 0.000 1.224 7 L HN 0.604 nan 8.230 nan 0.000 0.416 8 K N 5.824 126.277 120.400 0.088 0.000 2.235 8 K HA 0.681 5.001 4.320 -0.000 0.000 0.266 8 K C -0.979 175.713 176.600 0.154 0.000 0.980 8 K CA -0.536 55.815 56.287 0.107 0.000 0.849 8 K CB 1.393 33.920 32.500 0.045 0.000 1.098 8 K HN 0.600 nan 8.250 nan 0.000 0.445 9 I N -0.109 120.580 120.570 0.199 0.000 2.828 9 I HA 0.504 4.673 4.170 -0.000 0.000 0.302 9 I C -0.572 175.656 176.117 0.186 0.000 1.101 9 I CA -1.409 59.990 61.300 0.165 0.000 1.031 9 I CB 1.922 39.935 38.000 0.021 0.000 1.231 9 I HN 0.463 nan 8.210 nan 0.000 0.427 10 R N 2.573 123.085 120.500 0.020 0.000 2.638 10 R HA 0.061 4.400 4.340 -0.000 0.000 0.268 10 R C 0.194 176.355 176.300 -0.232 0.000 1.006 10 R CA -0.160 55.721 56.100 -0.365 0.000 1.088 10 R CB 0.242 30.338 30.300 -0.341 0.000 0.950 10 R HN 0.588 nan 8.270 nan 0.000 0.419 11 R N 4.576 124.912 120.500 -0.272 0.000 2.504 11 R HA -0.023 4.317 4.340 -0.000 0.000 0.291 11 R C -1.933 174.279 176.300 -0.148 0.000 0.974 11 R CA -0.764 55.228 56.100 -0.180 0.000 1.077 11 R CB 0.342 30.544 30.300 -0.163 0.000 0.926 11 R HN 0.386 nan 8.270 nan 0.000 0.407 12 P HA 0.158 nan 4.420 nan 0.000 0.279 12 P C -1.173 176.165 177.300 0.063 0.000 1.282 12 P CA -0.170 62.897 63.100 -0.055 0.000 0.788 12 P CB 0.966 32.619 31.700 -0.077 0.000 1.139 13 D N -0.843 119.615 120.400 0.097 0.000 2.581 13 D HA 0.232 4.872 4.640 -0.000 0.000 0.232 13 D C -1.175 174.930 176.300 -0.325 0.000 1.143 13 D CA 0.009 53.919 54.000 -0.150 0.000 0.881 13 D CB 1.859 42.292 40.800 -0.611 0.000 1.500 13 D HN 0.300 nan 8.370 nan 0.000 0.458 14 D N 0.531 120.555 120.400 -0.627 0.000 2.441 14 D HA 0.188 4.828 4.640 -0.000 0.000 0.231 14 D C -0.320 175.642 176.300 -0.562 0.000 1.073 14 D CA -0.564 53.083 54.000 -0.588 0.000 0.850 14 D CB 0.353 40.705 40.800 -0.747 0.000 1.062 14 D HN 0.355 nan 8.370 nan 0.000 0.524 15 W N 2.107 123.397 121.300 -0.016 0.000 3.405 15 W HA 0.159 4.819 4.660 -0.000 0.000 0.300 15 W C 0.560 177.158 176.519 0.132 0.000 1.286 15 W CA -0.345 57.024 57.345 0.041 0.000 1.762 15 W CB -0.087 29.497 29.460 0.207 0.000 1.087 15 W HN 0.501 nan 8.180 nan 0.000 0.703 16 H N 0.098 119.212 119.070 0.073 0.000 3.289 16 H HA 0.364 4.920 4.556 -0.000 0.000 0.330 16 H C -1.782 173.539 175.328 -0.012 0.000 1.187 16 H CA -0.890 55.187 56.048 0.048 0.000 1.601 16 H CB 0.480 30.302 29.762 0.102 0.000 1.997 16 H HN -0.111 nan 8.280 nan 0.000 0.489 17 L N 4.849 126.121 121.223 0.083 0.000 2.431 17 L HA 0.431 4.770 4.340 -0.000 0.000 0.266 17 L C -1.539 175.266 176.870 -0.110 0.000 0.978 17 L CA -0.454 54.417 54.840 0.052 0.000 0.822 17 L CB 1.683 43.742 42.059 0.000 0.000 1.310 17 L HN 0.686 nan 8.230 nan 0.000 0.409 18 H N 6.683 125.883 119.070 0.216 0.000 2.504 18 H HA 0.404 4.960 4.556 -0.000 0.000 0.322 18 H C 0.129 175.558 175.328 0.167 0.000 1.055 18 H CA -0.318 55.847 56.048 0.196 0.000 1.231 18 H CB 2.144 32.013 29.762 0.178 0.000 1.417 18 H HN 0.656 nan 8.280 nan 0.000 0.472 19 L N 2.316 123.700 121.223 0.268 0.000 2.664 19 L HA 0.075 4.415 4.340 -0.000 0.000 0.233 19 L C 0.626 177.633 176.870 0.227 0.000 1.113 19 L CA -0.029 54.944 54.840 0.222 0.000 0.896 19 L CB 0.192 42.358 42.059 0.178 0.000 1.163 19 L HN 0.524 nan 8.230 nan 0.000 0.497 20 R N 0.468 121.116 120.500 0.247 0.000 3.923 20 R HA -0.214 4.126 4.340 -0.000 0.000 0.435 20 R C -0.410 176.015 176.300 0.208 0.000 0.241 20 R CA 1.227 57.422 56.100 0.157 0.000 1.381 20 R CB -1.264 29.070 30.300 0.057 0.000 1.052 20 R HN 0.189 nan 8.270 nan 0.000 0.540 21 D N -1.597 118.877 120.400 0.124 0.000 2.677 21 D HA 0.562 5.202 4.640 -0.000 0.000 0.298 21 D C 0.692 177.048 176.300 0.094 0.000 1.250 21 D CA 1.069 55.154 54.000 0.141 0.000 0.888 21 D CB 1.170 41.992 40.800 0.036 0.000 1.397 21 D HN 0.750 nan 8.370 nan 0.000 0.461 22 G N 0.843 109.698 108.800 0.091 0.000 2.596 22 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.295 22 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.295 22 G C 0.693 175.628 174.900 0.058 0.000 1.240 22 G CA 0.877 46.015 45.100 0.063 0.000 0.985 22 G HN 0.568 nan 8.290 nan 0.000 0.555 23 D N -0.143 120.283 120.400 0.043 0.000 2.144 23 D HA -0.029 4.611 4.640 -0.000 0.000 0.200 23 D C 2.462 178.782 176.300 0.033 0.000 0.978 23 D CA 1.536 55.558 54.000 0.037 0.000 0.833 23 D CB -0.225 40.593 40.800 0.031 0.000 0.961 23 D HN 0.414 nan 8.370 nan 0.000 0.470 24 M N 0.361 119.976 119.600 0.025 0.000 2.117 24 M HA -0.110 4.370 4.480 -0.000 0.000 0.262 24 M C 2.085 178.398 176.300 0.021 0.000 1.065 24 M CA 1.036 56.336 55.300 -0.000 0.000 1.114 24 M CB 0.052 32.635 32.600 -0.027 0.000 1.361 24 M HN 0.059 nan 8.290 nan 0.000 0.408 25 L N 0.394 121.653 121.223 0.060 0.000 2.043 25 L HA -0.294 4.046 4.340 -0.000 0.000 0.212 25 L C 2.077 178.992 176.870 0.075 0.000 1.075 25 L CA 1.822 56.718 54.840 0.092 0.000 0.752 25 L CB -0.404 41.740 42.059 0.141 0.000 0.891 25 L HN 0.310 nan 8.230 nan 0.000 0.432 26 K N -0.778 119.659 120.400 0.062 0.000 2.097 26 K HA -0.137 4.183 4.320 -0.000 0.000 0.206 26 K C 1.899 178.536 176.600 0.061 0.000 1.049 26 K CA 1.955 58.273 56.287 0.051 0.000 0.933 26 K CB -0.275 32.250 32.500 0.041 0.000 0.717 26 K HN 0.424 nan 8.250 nan 0.000 0.442 27 T N 0.818 115.414 114.554 0.071 0.000 2.777 27 T HA -0.090 4.259 4.350 -0.000 0.000 0.266 27 T C 2.011 176.843 174.700 0.220 0.000 1.040 27 T CA 1.538 63.708 62.100 0.115 0.000 1.141 27 T CB -0.065 68.845 68.868 0.071 0.000 0.868 27 T HN 0.207 nan 8.240 nan 0.000 0.444 28 V N -0.788 119.229 119.914 0.172 0.000 2.992 28 V HA 0.138 4.258 4.120 -0.000 0.000 0.250 28 V C 2.322 178.605 176.094 0.316 0.000 1.090 28 V CA 0.370 62.858 62.300 0.312 0.000 1.101 28 V CB -0.917 30.978 31.823 0.119 0.000 0.743 28 V HN 0.235 nan 8.190 nan 0.000 0.468 29 V N 1.251 121.251 119.914 0.143 0.000 2.287 29 V HA -0.121 3.998 4.120 -0.000 0.000 0.248 29 V C 0.431 176.510 176.094 -0.025 0.000 1.053 29 V CA 3.061 65.372 62.300 0.019 0.000 1.027 29 V CB -1.658 30.157 31.823 -0.014 0.000 0.646 29 V HN 0.503 nan 8.190 nan 0.000 0.447 30 P HA -0.157 nan 4.420 nan 0.000 0.219 30 P C 1.219 178.458 177.300 -0.101 0.000 1.146 30 P CA 1.432 64.499 63.100 -0.055 0.000 0.808 30 P CB -0.131 31.480 31.700 -0.149 0.000 0.779 31 Y N -1.161 119.193 120.300 0.090 0.000 2.352 31 Y HA -0.129 4.421 4.550 -0.000 0.000 0.292 31 Y C 2.381 178.323 175.900 0.069 0.000 1.136 31 Y CA 1.443 59.597 58.100 0.090 0.000 1.227 31 Y CB -1.153 37.388 38.460 0.136 0.000 0.991 31 Y HN -0.034 nan 8.280 nan 0.000 0.545 32 T N -1.315 113.312 114.554 0.122 0.000 2.866 32 T HA -0.121 4.228 4.350 -0.000 0.000 0.250 32 T C 2.139 176.769 174.700 -0.115 0.000 1.033 32 T CA 1.372 63.498 62.100 0.043 0.000 1.145 32 T CB -0.416 68.340 68.868 -0.186 0.000 0.866 32 T HN 0.443 nan 8.240 nan 0.000 0.434 33 S N 2.521 117.993 115.700 -0.379 0.000 2.423 33 S HA -0.156 4.314 4.470 -0.000 0.000 0.231 33 S C 1.942 176.410 174.600 -0.221 0.000 1.014 33 S CA 1.272 59.264 58.200 -0.347 0.000 0.965 33 S CB -0.554 62.539 63.200 -0.178 0.000 0.785 33 S HN 0.802 nan 8.310 nan 0.000 0.495 34 E N 0.940 120.936 120.200 -0.341 0.000 2.204 34 E HA -0.053 4.297 4.350 -0.000 0.000 0.194 34 E C 1.648 178.031 176.600 -0.361 0.000 0.989 34 E CA 1.135 57.129 56.400 -0.678 0.000 0.824 34 E CB -0.378 29.071 29.700 -0.418 0.000 0.756 34 E HN 0.657 nan 8.360 nan 0.000 0.477 35 I N -1.039 119.394 120.570 -0.230 0.000 3.443 35 I HA 0.071 4.241 4.170 -0.000 0.000 0.277 35 I C 0.188 176.081 176.117 -0.373 0.000 1.169 35 I CA -0.191 60.910 61.300 -0.332 0.000 1.419 35 I CB 0.401 38.106 38.000 -0.492 0.000 1.331 35 I HN -0.067 nan 8.210 nan 0.000 0.458 36 Y N 0.592 120.873 120.300 -0.032 0.000 2.334 36 Y HA 0.434 4.984 4.550 -0.000 0.000 0.328 36 Y C 1.378 177.328 175.900 0.084 0.000 1.130 36 Y CA -0.364 57.737 58.100 0.000 0.000 1.163 36 Y CB 1.101 39.563 38.460 0.003 0.000 1.207 36 Y HN -0.069 nan 8.280 nan 0.000 0.471 37 G N 2.474 111.343 108.800 0.115 0.000 2.408 37 G HA2 0.016 3.976 3.960 -0.000 0.000 0.215 37 G HA3 0.016 3.976 3.960 -0.000 0.000 0.215 37 G C 0.343 175.211 174.900 -0.053 0.000 1.156 37 G CA 0.191 45.312 45.100 0.035 0.000 0.793 37 G HN 0.511 nan 8.290 nan 0.000 0.535 38 R N -1.291 119.127 120.500 -0.138 0.000 2.774 38 R HA 0.694 5.034 4.340 -0.000 0.000 0.272 38 R C -1.395 174.694 176.300 -0.352 0.000 1.000 38 R CA -0.486 55.373 56.100 -0.400 0.000 0.906 38 R CB 2.286 32.296 30.300 -0.484 0.000 1.227 38 R HN 0.203 nan 8.270 nan 0.000 0.468 39 A N 1.994 124.589 122.820 -0.374 0.000 2.486 39 A HA 0.510 4.830 4.320 -0.000 0.000 0.300 39 A C -0.989 176.407 177.584 -0.313 0.000 1.048 39 A CA -0.728 51.117 52.037 -0.321 0.000 0.696 39 A CB 1.214 20.228 19.000 0.024 0.000 1.278 39 A HN 0.512 nan 8.150 nan 0.000 0.405 40 I N 2.759 123.146 120.570 -0.305 0.000 2.421 40 I HA 0.116 4.286 4.170 -0.000 0.000 0.291 40 I C -0.112 175.953 176.117 -0.086 0.000 1.089 40 I CA 0.210 61.430 61.300 -0.135 0.000 1.354 40 I CB 0.500 38.489 38.000 -0.018 0.000 1.413 40 I HN 0.281 nan 8.210 nan 0.000 0.513 41 V N 7.755 127.645 119.914 -0.041 0.000 2.368 41 V HA 0.216 4.336 4.120 -0.000 0.000 0.266 41 V C 0.796 176.915 176.094 0.041 0.000 1.045 41 V CA -0.625 61.680 62.300 0.008 0.000 0.899 41 V CB 1.045 32.879 31.823 0.017 0.000 1.006 41 V HN 0.572 nan 8.190 nan 0.000 0.470 42 M N 7.895 127.463 119.600 -0.055 0.000 2.226 42 M HA 0.270 4.750 4.480 -0.000 0.000 0.324 42 M C -1.469 174.949 176.300 0.197 0.000 1.112 42 M CA -2.086 53.191 55.300 -0.038 0.000 1.176 42 M CB 0.553 32.960 32.600 -0.322 0.000 1.430 42 M HN 0.332 nan 8.290 nan 0.000 0.462 43 P HA 0.085 nan 4.420 nan 0.000 0.272 43 P C -0.279 177.241 177.300 0.368 0.000 1.408 43 P CA 0.111 63.394 63.100 0.305 0.000 0.996 43 P CB -0.259 31.616 31.700 0.291 0.000 1.481 44 N N 1.398 120.330 118.700 0.386 0.000 3.111 44 N HA 0.035 4.774 4.740 -0.000 0.000 0.302 44 N C 0.095 175.693 175.510 0.147 0.000 1.317 44 N CA -0.010 53.236 53.050 0.326 0.000 1.151 44 N CB -0.898 37.686 38.487 0.160 0.000 1.456 44 N HN 0.177 nan 8.380 nan 0.000 0.547 45 L N -0.297 120.957 121.223 0.051 0.000 2.479 45 L HA 0.448 4.788 4.340 -0.000 0.000 0.248 45 L C 0.650 177.489 176.870 -0.052 0.000 1.205 45 L CA -0.925 53.884 54.840 -0.053 0.000 0.817 45 L CB 0.333 42.271 42.059 -0.202 0.000 1.162 45 L HN 0.266 nan 8.230 nan 0.000 0.486 46 A N 1.518 124.310 122.820 -0.047 0.000 2.399 46 A HA 0.609 4.928 4.320 -0.000 0.000 0.327 46 A C -2.066 175.502 177.584 -0.027 0.000 1.367 46 A CA -1.055 50.972 52.037 -0.017 0.000 0.842 46 A CB -0.373 18.635 19.000 0.013 0.000 1.142 46 A HN 0.533 nan 8.150 nan 0.000 0.495 47 P HA 0.521 nan 4.420 nan 0.000 0.278 47 P C -2.941 174.239 177.300 -0.201 0.000 1.258 47 P CA -1.427 61.591 63.100 -0.137 0.000 0.811 47 P CB 0.438 32.045 31.700 -0.156 0.000 1.063 48 P HA 0.023 nan 4.420 nan 0.000 0.272 48 P C -0.373 176.849 177.300 -0.130 0.000 1.230 48 P CA -0.144 62.806 63.100 -0.249 0.000 0.788 48 P CB 0.423 31.747 31.700 -0.627 0.000 0.949 49 V N 2.318 122.242 119.914 0.017 0.000 2.387 49 V HA 0.117 4.237 4.120 -0.000 0.000 0.260 49 V C 1.477 177.652 176.094 0.135 0.000 1.054 49 V CA 0.823 63.181 62.300 0.098 0.000 0.967 49 V CB -0.400 31.537 31.823 0.190 0.000 1.036 49 V HN 0.830 nan 8.190 nan 0.000 0.481 50 T N -0.474 114.139 114.554 0.098 0.000 3.111 50 T HA 0.220 4.570 4.350 -0.000 0.000 0.284 50 T C 0.376 175.176 174.700 0.167 0.000 0.983 50 T CA 0.316 62.466 62.100 0.084 0.000 0.900 50 T CB 0.308 69.171 68.868 -0.009 0.000 1.132 50 T HN 0.682 nan 8.240 nan 0.000 0.531 51 T N -1.724 112.990 114.554 0.266 0.000 2.903 51 T HA 0.600 4.950 4.350 -0.000 0.000 0.299 51 T C 1.068 175.955 174.700 0.311 0.000 1.093 51 T CA -0.495 61.767 62.100 0.269 0.000 1.002 51 T CB 1.715 70.659 68.868 0.128 0.000 1.127 51 T HN -0.190 nan 8.240 nan 0.000 0.488 52 V N 1.103 121.104 119.914 0.146 0.000 2.332 52 V HA -0.143 3.977 4.120 -0.000 0.000 0.248 52 V C 2.776 178.821 176.094 -0.081 0.000 1.055 52 V CA 2.409 64.613 62.300 -0.159 0.000 1.038 52 V CB -0.889 30.834 31.823 -0.166 0.000 0.651 52 V HN 1.086 nan 8.190 nan 0.000 0.450 53 E N 0.397 120.596 120.200 -0.003 0.000 2.077 53 E HA -0.239 4.111 4.350 -0.000 0.000 0.193 53 E C 2.215 178.837 176.600 0.036 0.000 0.989 53 E CA 1.447 57.852 56.400 0.007 0.000 0.800 53 E CB -0.242 29.468 29.700 0.018 0.000 0.746 53 E HN 0.565 nan 8.360 nan 0.000 0.452 54 A N 1.040 123.901 122.820 0.069 0.000 1.933 54 A HA -0.058 4.262 4.320 -0.000 0.000 0.218 54 A C 2.362 180.035 177.584 0.148 0.000 1.175 54 A CA 1.692 53.784 52.037 0.093 0.000 0.628 54 A CB -0.659 18.394 19.000 0.088 0.000 0.814 54 A HN 0.423 nan 8.150 nan 0.000 0.444 55 A N -0.613 122.302 122.820 0.157 0.000 1.898 55 A HA 0.058 4.378 4.320 -0.000 0.000 0.216 55 A C 2.205 179.846 177.584 0.095 0.000 1.181 55 A CA 1.602 53.755 52.037 0.193 0.000 0.620 55 A CB -0.829 18.258 19.000 0.145 0.000 0.819 55 A HN 0.347 nan 8.150 nan 0.000 0.442 56 V N -0.093 119.826 119.914 0.009 0.000 2.295 56 V HA -0.254 3.865 4.120 -0.000 0.000 0.246 56 V C 3.049 179.163 176.094 0.033 0.000 1.049 56 V CA 2.010 64.304 62.300 -0.011 0.000 1.024 56 V CB -1.162 30.637 31.823 -0.040 0.000 0.648 56 V HN 0.606 nan 8.190 nan 0.000 0.447 57 A N -1.125 121.735 122.820 0.067 0.000 1.898 57 A HA -0.235 4.085 4.320 -0.000 0.000 0.216 57 A C 2.197 179.873 177.584 0.153 0.000 1.181 57 A CA 1.821 53.910 52.037 0.086 0.000 0.620 57 A CB -0.725 18.322 19.000 0.079 0.000 0.819 57 A HN 0.587 nan 8.150 nan 0.000 0.442 58 Y N 0.663 120.984 120.300 0.036 0.000 2.181 58 Y HA -0.188 4.362 4.550 -0.000 0.000 0.288 58 Y C 2.445 178.375 175.900 0.050 0.000 1.146 58 Y CA 1.803 59.934 58.100 0.051 0.000 1.164 58 Y CB -0.679 37.825 38.460 0.072 0.000 0.982 58 Y HN 0.370 nan 8.280 nan 0.000 0.515 59 R N -0.136 120.348 120.500 -0.026 0.000 2.103 59 R HA -0.274 4.066 4.340 -0.000 0.000 0.242 59 R C 2.338 178.595 176.300 -0.072 0.000 1.142 59 R CA 2.068 58.096 56.100 -0.120 0.000 0.960 59 R CB -0.339 29.918 30.300 -0.072 0.000 0.858 59 R HN 0.324 nan 8.270 nan 0.000 0.439 60 Q N 0.513 120.304 119.800 -0.015 0.000 2.079 60 Q HA -0.096 4.244 4.340 -0.000 0.000 0.200 60 Q C 1.930 177.939 176.000 0.014 0.000 0.974 60 Q CA 1.735 57.538 55.803 -0.001 0.000 0.840 60 Q CB -0.020 28.725 28.738 0.011 0.000 0.898 60 Q HN 0.325 nan 8.270 nan 0.000 0.430 61 R N -0.423 120.104 120.500 0.044 0.000 2.096 61 R HA -0.093 4.247 4.340 -0.000 0.000 0.235 61 R C 2.296 178.616 176.300 0.033 0.000 1.127 61 R CA 1.522 57.662 56.100 0.066 0.000 0.968 61 R CB -0.421 29.969 30.300 0.150 0.000 0.861 61 R HN 0.351 nan 8.270 nan 0.000 0.440 62 I N 0.779 121.327 120.570 -0.036 0.000 2.202 62 I HA -0.288 3.882 4.170 -0.000 0.000 0.242 62 I C 2.261 178.399 176.117 0.035 0.000 1.091 62 I CA 1.271 62.551 61.300 -0.034 0.000 1.368 62 I CB -0.245 37.676 38.000 -0.131 0.000 1.058 62 I HN 0.125 nan 8.210 nan 0.000 0.410 63 L N 0.274 121.510 121.223 0.020 0.000 2.046 63 L HA -0.250 4.090 4.340 -0.000 0.000 0.208 63 L C 2.151 179.039 176.870 0.030 0.000 1.077 63 L CA 1.227 56.090 54.840 0.038 0.000 0.747 63 L CB -0.792 41.271 42.059 0.006 0.000 0.896 63 L HN 0.279 nan 8.230 nan 0.000 0.432 64 D N 0.378 120.789 120.400 0.019 0.000 2.190 64 D HA -0.189 4.451 4.640 -0.000 0.000 0.200 64 D C 1.948 178.254 176.300 0.010 0.000 0.992 64 D CA 1.630 55.638 54.000 0.015 0.000 0.854 64 D CB 0.034 40.846 40.800 0.020 0.000 0.936 64 D HN 0.372 nan 8.370 nan 0.000 0.462 65 A N 0.132 122.963 122.820 0.018 0.000 2.275 65 A HA 0.179 4.499 4.320 -0.000 0.000 0.212 65 A C 0.809 178.386 177.584 -0.012 0.000 1.201 65 A CA -0.179 51.863 52.037 0.008 0.000 0.843 65 A CB 0.394 19.410 19.000 0.025 0.000 0.873 65 A HN 0.013 nan 8.150 nan 0.000 0.492 66 V N 2.487 122.403 119.914 0.002 0.000 2.470 66 V HA 0.160 4.280 4.120 -0.000 0.000 0.276 66 V C -2.175 173.847 176.094 -0.121 0.000 1.040 66 V CA -1.302 60.987 62.300 -0.018 0.000 1.008 66 V CB 0.539 32.420 31.823 0.095 0.000 0.990 66 V HN 0.271 nan 8.190 nan 0.000 0.477 67 P HA 0.125 nan 4.420 nan 0.000 0.266 67 P C -0.116 176.958 177.300 -0.377 0.000 1.195 67 P CA -0.005 62.846 63.100 -0.416 0.000 0.768 67 P CB 0.411 31.662 31.700 -0.748 0.000 0.838 68 A N 2.966 125.662 122.820 -0.207 0.000 2.580 68 A HA 0.356 4.676 4.320 -0.000 0.000 0.244 68 A C 1.601 179.138 177.584 -0.079 0.000 1.045 68 A CA 0.939 52.913 52.037 -0.106 0.000 0.761 68 A CB -1.433 17.528 19.000 -0.064 0.000 0.962 68 A HN 0.910 nan 8.150 nan 0.000 0.512 69 G N 1.782 110.582 108.800 0.000 0.000 2.213 69 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.236 69 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.236 69 G C 0.177 175.189 174.900 0.186 0.000 0.991 69 G CA 0.421 45.566 45.100 0.075 0.000 0.629 69 G HN 1.097 nan 8.290 nan 0.000 0.517 70 H N 1.120 120.201 119.070 0.018 0.000 2.722 70 H HA 0.346 4.902 4.556 -0.000 0.000 0.328 70 H C -0.665 174.702 175.328 0.065 0.000 1.067 70 H CA -0.155 55.915 56.048 0.035 0.000 1.447 70 H CB 1.218 30.998 29.762 0.030 0.000 1.469 70 H HN 0.108 nan 8.280 nan 0.000 0.544 71 D N 4.593 125.091 120.400 0.164 0.000 2.500 71 D HA 0.068 4.708 4.640 -0.000 0.000 0.219 71 D C -1.258 175.129 176.300 0.146 0.000 1.137 71 D CA -0.304 53.759 54.000 0.105 0.000 0.946 71 D CB -0.577 40.246 40.800 0.040 0.000 1.022 71 D HN 0.243 nan 8.370 nan 0.000 0.518 72 F N 1.791 121.746 119.950 0.009 0.000 2.529 72 F HA 0.488 5.015 4.527 -0.000 0.000 0.320 72 F C -0.971 174.806 175.800 -0.038 0.000 1.118 72 F CA -0.600 57.394 58.000 -0.011 0.000 0.915 72 F CB 2.046 41.062 39.000 0.027 0.000 1.161 72 F HN -0.106 nan 8.300 nan 0.000 0.445 73 T N 7.661 121.635 114.554 -0.967 0.000 2.815 73 T HA 0.389 4.739 4.350 -0.000 0.000 0.289 73 T C -2.884 171.162 174.700 -1.089 0.000 1.000 73 T CA -1.325 60.303 62.100 -0.787 0.000 0.958 73 T CB 1.473 70.091 68.868 -0.417 0.000 0.944 73 T HN 0.317 nan 8.240 nan 0.000 0.442 74 P HA 0.319 nan 4.420 nan 0.000 0.281 74 P C -0.853 176.267 177.300 -0.301 0.000 1.252 74 P CA -0.487 62.311 63.100 -0.503 0.000 0.778 74 P CB 0.789 32.349 31.700 -0.233 0.000 0.895 75 L N 4.307 125.385 121.223 -0.243 0.000 2.262 75 L HA 0.372 4.712 4.340 -0.000 0.000 0.288 75 L C 0.757 177.613 176.870 -0.024 0.000 1.035 75 L CA -0.698 54.063 54.840 -0.131 0.000 0.820 75 L CB 0.723 42.686 42.059 -0.160 0.000 1.204 75 L HN 0.191 nan 8.230 nan 0.000 0.424 76 M N 2.386 122.018 119.600 0.052 0.000 2.291 76 M HA 0.442 4.922 4.480 -0.000 0.000 0.324 76 M C 0.359 176.827 176.300 0.279 0.000 1.148 76 M CA -0.305 55.092 55.300 0.162 0.000 1.104 76 M CB 1.171 33.881 32.600 0.184 0.000 1.483 76 M HN 0.574 nan 8.290 nan 0.000 0.467 77 T N -1.916 112.814 114.554 0.294 0.000 2.906 77 T HA 0.540 4.890 4.350 -0.000 0.000 0.295 77 T C -0.761 173.985 174.700 0.077 0.000 1.061 77 T CA -0.879 61.332 62.100 0.186 0.000 1.000 77 T CB 1.900 70.812 68.868 0.073 0.000 1.103 77 T HN 0.775 nan 8.240 nan 0.000 0.486 78 C N 2.862 121.934 119.300 -0.381 0.000 2.319 78 C HA 0.571 5.031 4.460 -0.000 0.000 0.335 78 C C -0.151 174.753 174.990 -0.143 0.000 1.274 78 C CA -0.875 57.800 59.018 -0.572 0.000 1.806 78 C CB -0.881 26.066 27.740 -1.323 0.000 2.329 78 C HN 0.949 nan 8.230 nan 0.000 0.524 79 Y N 6.281 126.528 120.300 -0.088 0.000 2.436 79 Y HA 0.416 4.966 4.550 -0.000 0.000 0.336 79 Y C 0.226 176.117 175.900 -0.015 0.000 1.049 79 Y CA -0.295 57.823 58.100 0.030 0.000 1.294 79 Y CB 0.435 38.935 38.460 0.068 0.000 1.179 79 Y HN 0.596 nan 8.280 nan 0.000 0.520 80 L N 6.701 128.048 121.223 0.206 0.000 2.410 80 L HA 0.256 4.596 4.340 -0.000 0.000 0.273 80 L C 0.372 177.412 176.870 0.282 0.000 1.152 80 L CA -0.021 54.912 54.840 0.154 0.000 0.855 80 L CB 0.576 42.667 42.059 0.053 0.000 1.129 80 L HN 0.713 nan 8.230 nan 0.000 0.463 81 T N -2.552 112.098 114.554 0.162 0.000 2.883 81 T HA 0.268 4.618 4.350 -0.000 0.000 0.296 81 T C 0.362 175.109 174.700 0.079 0.000 1.117 81 T CA -0.820 61.357 62.100 0.127 0.000 1.006 81 T CB 1.903 70.807 68.868 0.059 0.000 1.191 81 T HN 0.406 nan 8.240 nan 0.000 0.508 82 D N 0.978 121.419 120.400 0.069 0.000 2.149 82 D HA -0.083 4.557 4.640 -0.000 0.000 0.198 82 D C 2.223 178.546 176.300 0.038 0.000 0.990 82 D CA 2.117 56.147 54.000 0.050 0.000 0.839 82 D CB -0.191 40.636 40.800 0.046 0.000 0.948 82 D HN 0.689 nan 8.370 nan 0.000 0.460 83 S N -0.386 115.334 115.700 0.034 0.000 2.558 83 S HA 0.008 4.478 4.470 -0.000 0.000 0.217 83 S C 0.816 175.432 174.600 0.027 0.000 0.975 83 S CA -0.478 57.738 58.200 0.027 0.000 0.912 83 S CB -0.250 62.963 63.200 0.022 0.000 0.776 83 S HN 0.140 nan 8.310 nan 0.000 0.526 84 L N 3.611 124.852 121.223 0.031 0.000 2.559 84 L HA 0.255 4.595 4.340 -0.000 0.000 0.274 84 L C -0.124 176.766 176.870 0.034 0.000 1.205 84 L CA 0.316 55.177 54.840 0.034 0.000 0.907 84 L CB 0.002 42.081 42.059 0.032 0.000 1.153 84 L HN 0.110 nan 8.230 nan 0.000 0.490 85 D N 7.279 127.704 120.400 0.042 0.000 2.371 85 D HA 0.128 4.768 4.640 -0.000 0.000 0.256 85 D C -1.751 174.578 176.300 0.048 0.000 1.193 85 D CA -1.856 52.169 54.000 0.042 0.000 0.881 85 D CB 1.590 42.418 40.800 0.047 0.000 1.143 85 D HN 0.406 nan 8.370 nan 0.000 0.473 86 P HA -0.120 nan 4.420 nan 0.000 0.219 86 P C 0.839 178.171 177.300 0.054 0.000 1.146 86 P CA 0.768 63.889 63.100 0.035 0.000 0.808 86 P CB 0.326 32.038 31.700 0.020 0.000 0.779 87 N N -0.338 118.395 118.700 0.055 0.000 2.223 87 N HA -0.163 4.577 4.740 -0.000 0.000 0.185 87 N C 1.748 177.313 175.510 0.092 0.000 1.016 87 N CA 1.108 54.197 53.050 0.065 0.000 0.863 87 N CB -0.598 37.919 38.487 0.050 0.000 0.983 87 N HN 0.267 nan 8.380 nan 0.000 0.429 88 E N 0.662 120.924 120.200 0.103 0.000 2.072 88 E HA -0.067 4.283 4.350 -0.000 0.000 0.191 88 E C 1.841 178.589 176.600 0.247 0.000 0.985 88 E CA 0.479 56.968 56.400 0.149 0.000 0.801 88 E CB -0.298 29.485 29.700 0.138 0.000 0.750 88 E HN 0.136 nan 8.360 nan 0.000 0.452 89 L N 1.301 122.649 121.223 0.208 0.000 2.017 89 L HA -0.126 4.214 4.340 -0.000 0.000 0.208 89 L C 2.286 179.332 176.870 0.294 0.000 1.073 89 L CA 2.337 57.323 54.840 0.242 0.000 0.745 89 L CB -0.748 41.347 42.059 0.059 0.000 0.894 89 L HN 0.311 nan 8.230 nan 0.000 0.432 90 E N -0.634 119.678 120.200 0.186 0.000 2.058 90 E HA -0.319 4.031 4.350 -0.000 0.000 0.194 90 E C 2.445 179.181 176.600 0.227 0.000 0.997 90 E CA 1.448 57.966 56.400 0.197 0.000 0.801 90 E CB -0.189 29.585 29.700 0.122 0.000 0.746 90 E HN 0.453 nan 8.360 nan 0.000 0.450 91 R N -0.368 120.234 120.500 0.169 0.000 2.081 91 R HA -0.107 4.233 4.340 -0.000 0.000 0.235 91 R C 2.378 178.738 176.300 0.099 0.000 1.131 91 R CA 1.643 57.810 56.100 0.113 0.000 0.960 91 R CB -0.550 29.796 30.300 0.076 0.000 0.856 91 R HN 0.265 nan 8.270 nan 0.000 0.436 92 G N -0.056 108.835 108.800 0.151 0.000 2.422 92 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.218 92 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.218 92 G C 1.216 176.186 174.900 0.116 0.000 1.146 92 G CA 0.494 45.560 45.100 -0.058 0.000 0.769 92 G HN 0.380 nan 8.290 nan 0.000 0.547 93 F N 2.207 122.272 119.950 0.192 0.000 2.113 93 F HA -0.044 4.483 4.527 -0.000 0.000 0.297 93 F C 2.394 178.231 175.800 0.062 0.000 1.103 93 F CA 1.549 59.639 58.000 0.149 0.000 1.248 93 F CB -0.230 38.857 39.000 0.145 0.000 0.999 93 F HN 0.045 nan 8.300 nan 0.000 0.475 94 N N 0.712 119.461 118.700 0.083 0.000 2.149 94 N HA -0.170 4.570 4.740 -0.000 0.000 0.188 94 N C 1.462 176.904 175.510 -0.113 0.000 1.019 94 N CA 1.611 54.631 53.050 -0.049 0.000 0.857 94 N CB -0.459 38.055 38.487 0.045 0.000 0.997 94 N HN 0.521 nan 8.380 nan 0.000 0.426 95 E N -0.651 119.498 120.200 -0.084 0.000 2.489 95 E HA 0.141 4.491 4.350 -0.000 0.000 0.193 95 E C 0.753 177.276 176.600 -0.129 0.000 1.057 95 E CA 0.215 56.555 56.400 -0.099 0.000 0.866 95 E CB 0.104 29.750 29.700 -0.091 0.000 0.916 95 E HN 0.391 nan 8.360 nan 0.000 0.500 96 G N 0.776 109.478 108.800 -0.163 0.000 2.159 96 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.256 96 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.256 96 G C 1.026 175.856 174.900 -0.116 0.000 0.977 96 G CA 0.469 45.476 45.100 -0.155 0.000 0.652 96 G HN 0.242 nan 8.290 nan 0.000 0.531 97 V N -0.291 119.533 119.914 -0.151 0.000 2.273 97 V HA 0.224 4.344 4.120 -0.000 0.000 0.242 97 V C 1.460 177.490 176.094 -0.108 0.000 1.035 97 V CA 1.525 63.692 62.300 -0.223 0.000 1.013 97 V CB -0.361 31.198 31.823 -0.440 0.000 0.652 97 V HN 0.339 nan 8.190 nan 0.000 0.452 98 F N 0.459 120.465 119.950 0.094 0.000 2.404 98 F HA 0.237 4.764 4.527 -0.000 0.000 0.358 98 F C 1.482 177.415 175.800 0.222 0.000 1.120 98 F CA -0.453 57.640 58.000 0.155 0.000 1.144 98 F CB 1.203 40.319 39.000 0.193 0.000 1.133 98 F HN -0.117 nan 8.300 nan 0.000 0.495 99 T N 2.276 117.056 114.554 0.377 0.000 2.942 99 T HA 0.192 4.542 4.350 -0.000 0.000 0.265 99 T C 0.630 175.600 174.700 0.451 0.000 1.062 99 T CA 0.976 63.292 62.100 0.361 0.000 1.139 99 T CB 0.120 69.129 68.868 0.235 0.000 0.883 99 T HN 0.664 nan 8.240 nan 0.000 0.468 100 A N -0.331 122.696 122.820 0.346 0.000 2.581 100 A HA 0.871 5.190 4.320 -0.000 0.000 0.290 100 A C -1.361 176.260 177.584 0.063 0.000 1.119 100 A CA -0.401 51.767 52.037 0.219 0.000 0.670 100 A CB 0.716 19.887 19.000 0.286 0.000 1.280 100 A HN 0.349 nan 8.150 nan 0.000 0.425 104 Y N 4.321 124.538 120.300 -0.139 0.000 2.326 104 Y HA 0.627 5.177 4.550 -0.000 0.000 0.324 104 Y C -1.724 174.160 175.900 -0.026 0.000 1.291 104 Y CA -1.690 56.339 58.100 -0.118 0.000 1.348 104 Y CB 0.511 38.863 38.460 -0.179 0.000 1.294 104 Y HN 0.472 nan 8.280 nan 0.000 0.525 105 P HA -0.000 nan 4.420 nan 0.000 0.264 105 P C -1.028 176.366 177.300 0.157 0.000 1.183 105 P CA 0.116 63.289 63.100 0.121 0.000 0.763 105 P CB 0.365 32.100 31.700 0.058 0.000 0.807 106 A N 3.204 126.129 122.820 0.174 0.000 2.386 106 A HA 0.376 4.696 4.320 -0.000 0.000 0.248 106 A C 0.309 177.984 177.584 0.152 0.000 1.082 106 A CA 0.210 52.342 52.037 0.158 0.000 0.789 106 A CB -0.097 18.994 19.000 0.153 0.000 1.025 106 A HN 0.624 nan 8.150 nan 0.000 0.490 107 N N 0.128 118.902 118.700 0.122 0.000 2.537 107 N HA 0.328 5.068 4.740 -0.000 0.000 0.281 107 N C 0.201 175.750 175.510 0.065 0.000 1.097 107 N CA 0.202 53.310 53.050 0.098 0.000 0.964 107 N CB 1.842 40.380 38.487 0.084 0.000 1.588 107 N HN 0.592 nan 8.380 nan 0.000 0.511 108 A N 1.913 124.758 122.820 0.041 0.000 2.070 108 A HA -0.092 4.228 4.320 -0.000 0.000 0.220 108 A C 1.593 179.186 177.584 0.016 0.000 1.159 108 A CA 1.958 54.007 52.037 0.021 0.000 0.656 108 A CB -0.265 18.733 19.000 -0.005 0.000 0.800 108 A HN 0.707 nan 8.150 nan 0.000 0.453 109 S N -1.479 114.230 115.700 0.015 0.000 2.556 109 S HA 0.113 4.583 4.470 -0.000 0.000 0.216 109 S C 0.590 175.193 174.600 0.006 0.000 0.970 109 S CA 0.220 58.423 58.200 0.005 0.000 0.912 109 S CB -0.547 62.653 63.200 -0.002 0.000 0.790 109 S HN 0.273 nan 8.310 nan 0.000 0.504 110 T N 4.172 118.739 114.554 0.023 0.000 2.930 110 T HA 0.133 4.483 4.350 -0.000 0.000 0.306 110 T C 0.139 174.851 174.700 0.019 0.000 1.045 110 T CA -0.266 61.849 62.100 0.025 0.000 1.134 110 T CB 0.299 69.204 68.868 0.062 0.000 0.961 110 T HN 0.370 nan 8.240 nan 0.000 0.545 111 N N 1.492 120.192 118.700 -0.000 0.000 2.458 111 N HA -0.049 4.690 4.740 -0.000 0.000 0.258 111 N C 1.480 177.026 175.510 0.059 0.000 1.219 111 N CA 0.138 53.196 53.050 0.014 0.000 0.902 111 N CB 0.924 39.399 38.487 -0.020 0.000 1.076 111 N HN 0.686 nan 8.380 nan 0.000 0.455 112 S N 1.287 117.017 115.700 0.049 0.000 2.469 112 S HA -0.156 4.314 4.470 -0.000 0.000 0.238 112 S C 1.703 176.331 174.600 0.047 0.000 0.998 112 S CA 1.323 59.552 58.200 0.049 0.000 0.957 112 S CB -0.299 62.922 63.200 0.036 0.000 0.764 112 S HN 0.622 nan 8.310 nan 0.000 0.514 113 S N -0.127 115.616 115.700 0.071 0.000 2.527 113 S HA 0.106 4.576 4.470 -0.000 0.000 0.222 113 S C 1.145 175.677 174.600 -0.113 0.000 0.985 113 S CA 0.410 58.625 58.200 0.024 0.000 0.921 113 S CB -0.496 62.757 63.200 0.087 0.000 0.772 113 S HN 0.716 nan 8.310 nan 0.000 0.529 114 H N 0.203 119.193 119.070 -0.133 0.000 3.170 114 H HA 0.561 5.117 4.556 -0.000 0.000 0.264 114 H C 0.916 176.096 175.328 -0.248 0.000 1.113 114 H CA 0.279 56.174 56.048 -0.255 0.000 1.194 114 H CB 1.319 30.972 29.762 -0.181 0.000 1.553 114 H HN 0.551 nan 8.280 nan 0.000 0.538 115 G N -0.758 108.072 108.800 0.049 0.000 2.325 115 G HA2 0.341 4.301 3.960 -0.000 0.000 0.295 115 G HA3 0.341 4.301 3.960 -0.000 0.000 0.295 115 G C -1.796 173.203 174.900 0.164 0.000 1.274 115 G CA -0.529 44.691 45.100 0.199 0.000 0.857 115 G HN -0.022 nan 8.290 nan 0.000 0.499 116 V N 1.025 121.049 119.914 0.182 0.000 2.459 116 V HA 0.487 4.607 4.120 -0.000 0.000 0.295 116 V C 1.517 177.677 176.094 0.110 0.000 1.029 116 V CA 0.386 62.767 62.300 0.133 0.000 0.874 116 V CB 1.324 33.230 31.823 0.139 0.000 0.985 116 V HN 1.218 nan 8.190 nan 0.000 0.438 117 T N 0.276 114.879 114.554 0.082 0.000 2.894 117 T HA 0.078 4.428 4.350 -0.000 0.000 0.258 117 T C 0.682 175.424 174.700 0.071 0.000 1.043 117 T CA 0.780 62.921 62.100 0.067 0.000 1.141 117 T CB 0.096 68.992 68.868 0.046 0.000 0.873 117 T HN 0.864 nan 8.240 nan 0.000 0.449 118 S N -0.787 114.952 115.700 0.065 0.000 2.547 118 S HA 0.527 4.997 4.470 -0.000 0.000 0.270 118 S C 0.564 175.196 174.600 0.052 0.000 1.150 118 S CA -0.553 57.685 58.200 0.064 0.000 0.850 118 S CB 1.713 64.941 63.200 0.047 0.000 1.118 118 S HN -0.073 nan 8.310 nan 0.000 0.461 119 V N 1.230 121.170 119.914 0.044 0.000 2.490 119 V HA -0.154 3.966 4.120 -0.000 0.000 0.250 119 V C 2.347 178.447 176.094 0.010 0.000 1.061 119 V CA 2.540 64.855 62.300 0.025 0.000 1.064 119 V CB -1.054 30.768 31.823 -0.002 0.000 0.670 119 V HN 1.070 nan 8.190 nan 0.000 0.461 120 D N 0.307 120.711 120.400 0.005 0.000 2.182 120 D HA -0.153 4.487 4.640 -0.000 0.000 0.201 120 D C 2.052 178.357 176.300 0.008 0.000 0.986 120 D CA 1.329 55.329 54.000 0.001 0.000 0.847 120 D CB -0.105 40.694 40.800 -0.001 0.000 0.942 120 D HN 0.417 nan 8.370 nan 0.000 0.467 121 A N 0.158 122.988 122.820 0.017 0.000 2.067 121 A HA 0.006 4.325 4.320 -0.000 0.000 0.219 121 A C 1.892 179.489 177.584 0.020 0.000 1.158 121 A CA 0.954 53.002 52.037 0.019 0.000 0.661 121 A CB -0.716 18.299 19.000 0.026 0.000 0.801 121 A HN 0.537 nan 8.150 nan 0.000 0.452 122 I N -5.320 115.263 120.570 0.021 0.000 3.816 122 I HA 0.241 4.411 4.170 -0.000 0.000 0.334 122 I C 1.169 177.290 176.117 0.007 0.000 1.551 122 I CA -0.267 61.045 61.300 0.019 0.000 1.153 122 I CB 0.282 38.300 38.000 0.029 0.000 1.197 122 I HN -0.098 nan 8.210 nan 0.000 0.439 123 M N 1.374 120.976 119.600 0.003 0.000 2.159 123 M HA 0.024 4.504 4.480 -0.000 0.000 0.263 123 M C -0.355 175.941 176.300 -0.007 0.000 1.063 123 M CA 1.624 56.921 55.300 -0.005 0.000 1.110 123 M CB -2.120 30.476 32.600 -0.007 0.000 1.374 123 M HN 0.212 nan 8.290 nan 0.000 0.411 124 P HA -0.113 nan 4.420 nan 0.000 0.215 124 P C 2.013 179.310 177.300 -0.006 0.000 1.153 124 P CA 1.030 64.129 63.100 -0.002 0.000 0.853 124 P CB -0.078 31.625 31.700 0.004 0.000 0.788 125 V N -0.707 119.205 119.914 -0.004 0.000 2.427 125 V HA -0.185 3.935 4.120 -0.000 0.000 0.248 125 V C 2.185 178.261 176.094 -0.030 0.000 1.051 125 V CA 1.562 63.855 62.300 -0.012 0.000 1.048 125 V CB -1.012 30.808 31.823 -0.006 0.000 0.666 125 V HN -0.022 nan 8.190 nan 0.000 0.456 126 L N -0.413 120.794 121.223 -0.027 0.000 2.056 126 L HA -0.172 4.168 4.340 -0.000 0.000 0.207 126 L C 2.535 179.379 176.870 -0.044 0.000 1.078 126 L CA 1.944 56.761 54.840 -0.038 0.000 0.749 126 L CB -0.707 41.335 42.059 -0.028 0.000 0.901 126 L HN 0.363 nan 8.230 nan 0.000 0.433 127 E N -0.112 120.069 120.200 -0.032 0.000 2.085 127 E HA -0.279 4.071 4.350 -0.000 0.000 0.194 127 E C 2.248 178.825 176.600 -0.038 0.000 0.994 127 E CA 1.132 57.513 56.400 -0.031 0.000 0.801 127 E CB -0.051 29.637 29.700 -0.020 0.000 0.743 127 E HN 0.205 nan 8.360 nan 0.000 0.453 128 R N 0.837 121.315 120.500 -0.037 0.000 2.075 128 R HA -0.070 4.270 4.340 -0.000 0.000 0.232 128 R C 2.102 178.353 176.300 -0.081 0.000 1.126 128 R CA 1.490 57.566 56.100 -0.040 0.000 0.963 128 R CB -0.244 30.042 30.300 -0.024 0.000 0.858 128 R HN 0.149 nan 8.270 nan 0.000 0.435 129 M N 0.013 119.549 119.600 -0.106 0.000 2.080 129 M HA -0.180 4.300 4.480 -0.000 0.000 0.260 129 M C 2.249 178.449 176.300 -0.167 0.000 1.068 129 M CA 2.143 57.335 55.300 -0.180 0.000 1.109 129 M CB -0.462 32.042 32.600 -0.161 0.000 1.342 129 M HN 0.303 nan 8.290 nan 0.000 0.405 130 E N 1.003 121.139 120.200 -0.107 0.000 2.058 130 E HA -0.281 4.069 4.350 -0.000 0.000 0.194 130 E C 1.999 178.553 176.600 -0.077 0.000 0.997 130 E CA 1.647 57.996 56.400 -0.085 0.000 0.801 130 E CB -0.048 29.617 29.700 -0.057 0.000 0.746 130 E HN 0.407 nan 8.360 nan 0.000 0.450 131 K N 0.799 121.161 120.400 -0.062 0.000 2.063 131 K HA -0.157 4.163 4.320 -0.000 0.000 0.208 131 K C 2.262 178.841 176.600 -0.036 0.000 1.048 131 K CA 1.922 58.185 56.287 -0.040 0.000 0.928 131 K CB -0.329 32.156 32.500 -0.025 0.000 0.713 131 K HN 0.414 nan 8.250 nan 0.000 0.442 132 I N -3.753 116.777 120.570 -0.066 0.000 3.728 132 I HA 0.295 4.465 4.170 -0.000 0.000 0.307 132 I C 0.736 176.824 176.117 -0.048 0.000 1.276 132 I CA 0.546 61.831 61.300 -0.026 0.000 1.285 132 I CB 0.286 38.281 38.000 -0.008 0.000 1.038 132 I HN 0.301 nan 8.210 nan 0.000 0.445 133 G N 2.565 111.283 108.800 -0.138 0.000 2.160 133 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.244 133 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.244 133 G C 0.077 174.823 174.900 -0.256 0.000 1.022 133 G CA 0.374 45.399 45.100 -0.125 0.000 0.741 133 G HN 0.559 nan 8.290 nan 0.000 0.508 134 M N 1.880 121.134 119.600 -0.576 0.000 2.146 134 M HA 0.444 4.924 4.480 -0.000 0.000 0.357 134 M C -1.891 174.227 176.300 -0.302 0.000 1.261 134 M CA -2.040 52.808 55.300 -0.753 0.000 1.106 134 M CB 1.063 33.016 32.600 -1.078 0.000 1.612 134 M HN 0.039 nan 8.290 nan 0.000 0.470 135 P HA 0.138 nan 4.420 nan 0.000 0.275 135 P C -1.326 175.940 177.300 -0.057 0.000 1.227 135 P CA -0.465 62.572 63.100 -0.105 0.000 0.781 135 P CB 0.800 32.410 31.700 -0.150 0.000 0.906 136 L N 4.307 125.505 121.223 -0.043 0.000 2.264 136 L HA 0.345 4.685 4.340 -0.000 0.000 0.289 136 L C -0.729 176.126 176.870 -0.025 0.000 1.044 136 L CA -0.360 54.453 54.840 -0.043 0.000 0.807 136 L CB 0.234 42.266 42.059 -0.046 0.000 1.192 136 L HN 0.201 nan 8.230 nan 0.000 0.425 137 L N 6.237 127.430 121.223 -0.049 0.000 2.282 137 L HA 0.581 4.921 4.340 -0.000 0.000 0.288 137 L C -0.709 176.073 176.870 -0.147 0.000 1.033 137 L CA -0.872 53.927 54.840 -0.067 0.000 0.807 137 L CB 1.573 43.594 42.059 -0.064 0.000 1.209 137 L HN 0.303 nan 8.230 nan 0.000 0.423 138 V N 1.881 121.711 119.914 -0.140 0.000 2.448 138 V HA 0.184 4.304 4.120 -0.000 0.000 0.295 138 V C -0.324 175.638 176.094 -0.221 0.000 1.025 138 V CA -0.603 61.585 62.300 -0.187 0.000 0.859 138 V CB 1.563 33.284 31.823 -0.169 0.000 0.988 138 V HN 0.691 nan 8.190 nan 0.000 0.431 139 H N 3.640 122.505 119.070 -0.343 0.000 2.969 139 H HA 0.472 5.028 4.556 -0.000 0.000 0.269 139 H C 0.766 175.832 175.328 -0.437 0.000 1.223 139 H CA -0.222 55.705 56.048 -0.201 0.000 1.400 139 H CB 0.649 30.374 29.762 -0.062 0.000 1.500 139 H HN 0.793 nan 8.280 nan 0.000 0.486 140 G N 5.242 113.742 108.800 -0.500 0.000 3.161 140 G HA2 0.155 4.115 3.960 -0.000 0.000 0.293 140 G HA3 0.155 4.115 3.960 -0.000 0.000 0.293 140 G C -0.618 173.822 174.900 -0.766 0.000 0.893 140 G CA -0.471 43.724 45.100 -1.509 0.000 1.756 140 G HN 0.699 nan 8.290 nan 0.000 0.549 141 E N 0.209 120.152 120.200 -0.428 0.000 2.317 141 E HA 0.395 4.745 4.350 -0.000 0.000 0.270 141 E C -0.573 176.125 176.600 0.164 0.000 0.885 141 E CA -1.002 55.406 56.400 0.014 0.000 0.760 141 E CB 2.976 32.751 29.700 0.125 0.000 1.227 141 E HN 0.244 nan 8.360 nan 0.000 0.434 142 V N -0.487 119.524 119.914 0.162 0.000 2.439 142 V HA 0.467 4.587 4.120 -0.000 0.000 0.282 142 V C 0.484 176.562 176.094 -0.027 0.000 1.039 142 V CA -0.367 61.946 62.300 0.021 0.000 0.913 142 V CB 1.069 32.780 31.823 -0.186 0.000 0.983 142 V HN 0.879 nan 8.190 nan 0.000 0.460 143 T N 0.303 114.869 114.554 0.020 0.000 3.248 143 T HA 0.363 4.713 4.350 -0.000 0.000 0.271 143 T C 0.325 175.126 174.700 0.170 0.000 1.005 143 T CA -0.148 61.999 62.100 0.078 0.000 0.902 143 T CB -1.215 67.700 68.868 0.078 0.000 1.102 143 T HN 0.860 nan 8.240 nan 0.000 0.548 144 H N 0.655 119.754 119.070 0.048 0.000 2.928 144 H HA 0.365 4.920 4.556 -0.000 0.000 0.338 144 H C 1.634 176.980 175.328 0.030 0.000 1.047 144 H CA -0.400 55.670 56.048 0.036 0.000 1.435 144 H CB 1.036 30.818 29.762 0.035 0.000 1.428 144 H HN 0.389 nan 8.280 nan 0.000 0.590 145 A N 3.106 126.013 122.820 0.144 0.000 2.024 145 A HA -0.207 4.113 4.320 -0.000 0.000 0.220 145 A C 1.731 179.362 177.584 0.078 0.000 1.164 145 A CA 1.687 53.773 52.037 0.082 0.000 0.643 145 A CB -0.214 18.815 19.000 0.048 0.000 0.806 145 A HN 0.881 nan 8.150 nan 0.000 0.451 146 D N -0.687 119.770 120.400 0.094 0.000 2.328 146 D HA 0.110 4.750 4.640 -0.000 0.000 0.226 146 D C 0.241 176.590 176.300 0.082 0.000 1.066 146 D CA -0.102 53.944 54.000 0.077 0.000 0.861 146 D CB -0.399 40.442 40.800 0.067 0.000 0.912 146 D HN 0.445 nan 8.370 nan 0.000 0.521 147 I N 1.378 122.002 120.570 0.089 0.000 2.321 147 I HA 0.076 4.246 4.170 -0.000 0.000 0.291 147 I C 0.616 176.769 176.117 0.060 0.000 0.998 147 I CA -0.864 60.477 61.300 0.067 0.000 1.227 147 I CB 1.281 39.307 38.000 0.043 0.000 1.368 147 I HN -0.113 nan 8.210 nan 0.000 0.466 148 D N 5.803 126.246 120.400 0.072 0.000 2.525 148 D HA -0.068 4.572 4.640 -0.000 0.000 0.235 148 D C 1.167 177.507 176.300 0.066 0.000 1.137 148 D CA 0.343 54.399 54.000 0.093 0.000 0.868 148 D CB 1.181 42.064 40.800 0.138 0.000 1.180 148 D HN 0.615 nan 8.370 nan 0.000 0.465 149 I N 3.486 124.061 120.570 0.008 0.000 2.264 149 I HA -0.287 3.883 4.170 -0.000 0.000 0.248 149 I C 1.422 177.409 176.117 -0.216 0.000 1.111 149 I CA 1.141 62.356 61.300 -0.142 0.000 1.382 149 I CB -0.016 37.823 38.000 -0.268 0.000 1.060 149 I HN 0.386 nan 8.210 nan 0.000 0.418 150 F N 0.732 120.697 119.950 0.024 0.000 2.502 150 F HA -0.128 4.399 4.527 -0.000 0.000 0.298 150 F C 1.763 177.551 175.800 -0.021 0.000 1.111 150 F CA 0.701 58.701 58.000 0.000 0.000 1.445 150 F CB -0.323 38.685 39.000 0.014 0.000 1.081 150 F HN 0.135 nan 8.300 nan 0.000 0.558 151 D N -0.571 119.908 120.400 0.132 0.000 2.350 151 D HA 0.038 4.678 4.640 -0.000 0.000 0.213 151 D C 2.040 178.366 176.300 0.043 0.000 1.031 151 D CA 0.282 54.330 54.000 0.080 0.000 0.861 151 D CB -0.132 40.716 40.800 0.080 0.000 0.926 151 D HN 0.235 nan 8.370 nan 0.000 0.520 152 R N 0.560 121.074 120.500 0.023 0.000 2.115 152 R HA -0.072 4.268 4.340 -0.000 0.000 0.230 152 R C 2.006 178.345 176.300 0.064 0.000 1.111 152 R CA 0.847 56.963 56.100 0.027 0.000 0.976 152 R CB 0.078 30.385 30.300 0.011 0.000 0.870 152 R HN 0.254 nan 8.270 nan 0.000 0.445 153 E N 0.811 121.036 120.200 0.042 0.000 2.028 153 E HA -0.152 4.198 4.350 -0.000 0.000 0.190 153 E C 1.979 178.664 176.600 0.143 0.000 0.984 153 E CA 1.072 57.524 56.400 0.087 0.000 0.800 153 E CB -0.045 29.651 29.700 -0.006 0.000 0.758 153 E HN 0.314 nan 8.360 nan 0.000 0.448 154 A N 1.498 124.359 122.820 0.068 0.000 1.908 154 A HA -0.204 4.116 4.320 -0.000 0.000 0.218 154 A C 2.181 179.797 177.584 0.052 0.000 1.181 154 A CA 1.458 53.531 52.037 0.060 0.000 0.627 154 A CB -0.529 18.495 19.000 0.040 0.000 0.818 154 A HN 0.147 nan 8.150 nan 0.000 0.445 155 R N -1.652 118.878 120.500 0.051 0.000 2.096 155 R HA -0.093 4.247 4.340 -0.000 0.000 0.235 155 R C 1.906 178.209 176.300 0.005 0.000 1.127 155 R CA 1.324 57.433 56.100 0.015 0.000 0.968 155 R CB -1.173 29.126 30.300 -0.002 0.000 0.861 155 R HN 0.653 nan 8.270 nan 0.000 0.440 156 F N 1.599 121.502 119.950 -0.077 0.000 2.126 156 F HA -0.178 4.348 4.527 -0.000 0.000 0.299 156 F C 2.176 177.872 175.800 -0.173 0.000 1.096 156 F CA 1.321 59.256 58.000 -0.109 0.000 1.255 156 F CB -0.228 38.727 39.000 -0.075 0.000 0.997 156 F HN -0.138 nan 8.300 nan 0.000 0.479 157 I N 0.225 120.785 120.570 -0.016 0.000 2.151 157 I HA -0.345 3.825 4.170 -0.000 0.000 0.243 157 I C 2.504 178.428 176.117 -0.321 0.000 1.080 157 I CA 2.126 63.264 61.300 -0.271 0.000 1.339 157 I CB -0.647 37.202 38.000 -0.252 0.000 1.039 157 I HN 0.282 nan 8.210 nan 0.000 0.409 158 E N 0.504 120.587 120.200 -0.194 0.000 2.046 158 E HA -0.158 4.192 4.350 -0.000 0.000 0.190 158 E C 2.203 178.701 176.600 -0.170 0.000 0.982 158 E CA 1.426 57.740 56.400 -0.143 0.000 0.800 158 E CB 0.147 29.801 29.700 -0.077 0.000 0.756 158 E HN 0.321 nan 8.360 nan 0.000 0.449 159 S N -0.794 114.779 115.700 -0.212 0.000 2.458 159 S HA 0.005 4.474 4.470 -0.000 0.000 0.223 159 S C 1.562 175.977 174.600 -0.309 0.000 1.019 159 S CA 0.676 58.750 58.200 -0.209 0.000 0.937 159 S CB 0.706 63.800 63.200 -0.178 0.000 0.788 159 S HN 0.139 nan 8.310 nan 0.000 0.511 160 V N -0.127 119.458 119.914 -0.549 0.000 3.054 160 V HA 0.210 4.330 4.120 -0.000 0.000 0.227 160 V C 1.817 177.546 176.094 -0.608 0.000 1.252 160 V CA 0.525 62.406 62.300 -0.699 0.000 1.279 160 V CB -0.452 30.608 31.823 -1.271 0.000 1.118 160 V HN 0.306 nan 8.190 nan 0.000 0.504 161 M N 1.181 120.333 119.600 -0.747 0.000 2.067 161 M HA -0.130 4.349 4.480 -0.000 0.000 0.260 161 M C 1.960 178.153 176.300 -0.178 0.000 1.069 161 M CA 2.307 57.367 55.300 -0.400 0.000 1.117 161 M CB -0.442 31.909 32.600 -0.415 0.000 1.334 161 M HN 0.352 nan 8.290 nan 0.000 0.407 162 E N -0.336 119.762 120.200 -0.170 0.000 2.047 162 E HA -0.089 4.261 4.350 -0.000 0.000 0.191 162 E C -0.795 175.788 176.600 -0.028 0.000 0.987 162 E CA 1.736 58.138 56.400 0.004 0.000 0.799 162 E CB -1.499 28.220 29.700 0.030 0.000 0.752 162 E HN 0.343 nan 8.360 nan 0.000 0.449 163 P HA -0.134 nan 4.420 nan 0.000 0.215 163 P C 1.572 178.835 177.300 -0.063 0.000 1.153 163 P CA 0.930 63.989 63.100 -0.070 0.000 0.853 163 P CB -0.140 31.503 31.700 -0.095 0.000 0.788 164 L N 0.104 121.272 121.223 -0.091 0.000 2.012 164 L HA -0.140 4.200 4.340 -0.000 0.000 0.210 164 L C 2.284 179.134 176.870 -0.034 0.000 1.073 164 L CA 1.936 56.735 54.840 -0.068 0.000 0.748 164 L CB -0.972 41.034 42.059 -0.089 0.000 0.891 164 L HN -0.192 nan 8.230 nan 0.000 0.431 165 R N -1.111 119.381 120.500 -0.014 0.000 2.148 165 R HA -0.097 4.243 4.340 -0.000 0.000 0.223 165 R C 2.215 178.519 176.300 0.006 0.000 1.088 165 R CA 1.293 57.399 56.100 0.011 0.000 0.985 165 R CB -0.271 30.061 30.300 0.053 0.000 0.880 165 R HN 0.584 nan 8.270 nan 0.000 0.451 166 Q N -0.061 119.740 119.800 0.002 0.000 2.172 166 Q HA -0.093 4.247 4.340 -0.000 0.000 0.200 166 Q C 2.091 178.085 176.000 -0.010 0.000 0.964 166 Q CA 0.996 56.798 55.803 -0.001 0.000 0.855 166 Q CB 0.048 28.785 28.738 -0.001 0.000 0.918 166 Q HN 0.217 nan 8.270 nan 0.000 0.444 167 R N 0.301 120.791 120.500 -0.017 0.000 2.062 167 R HA 0.006 4.346 4.340 -0.000 0.000 0.229 167 R C 0.242 176.532 176.300 -0.017 0.000 1.128 167 R CA 0.774 56.863 56.100 -0.019 0.000 0.960 167 R CB 0.248 30.533 30.300 -0.025 0.000 0.855 167 R HN 0.100 nan 8.270 nan 0.000 0.432 168 L N 1.827 123.039 121.223 -0.019 0.000 2.426 168 L HA 0.244 4.584 4.340 -0.000 0.000 0.255 168 L C 0.856 177.716 176.870 -0.017 0.000 1.080 168 L CA -0.452 54.376 54.840 -0.020 0.000 0.960 168 L CB 1.638 43.681 42.059 -0.026 0.000 1.326 168 L HN 0.292 nan 8.230 nan 0.000 0.441 169 T N -2.656 111.889 114.554 -0.015 0.000 3.051 169 T HA -0.075 4.275 4.350 -0.000 0.000 0.269 169 T C 1.407 176.097 174.700 -0.016 0.000 1.127 169 T CA 0.962 63.054 62.100 -0.012 0.000 1.107 169 T CB 0.239 69.100 68.868 -0.011 0.000 0.898 169 T HN 0.516 nan 8.240 nan 0.000 0.517 170 A N 0.145 122.950 122.820 -0.024 0.000 2.348 170 A HA 0.565 4.885 4.320 -0.000 0.000 0.224 170 A C 0.698 178.256 177.584 -0.044 0.000 1.227 170 A CA -0.525 51.492 52.037 -0.033 0.000 0.885 170 A CB -0.186 18.792 19.000 -0.036 0.000 0.933 170 A HN 0.472 nan 8.150 nan 0.000 0.506 171 L N 1.254 122.456 121.223 -0.036 0.000 2.462 171 L HA 0.194 4.534 4.340 -0.000 0.000 0.272 171 L C -0.017 176.839 176.870 -0.023 0.000 1.166 171 L CA 0.476 55.291 54.840 -0.041 0.000 0.880 171 L CB 0.278 42.318 42.059 -0.032 0.000 1.142 171 L HN 0.159 nan 8.230 nan 0.000 0.473 172 K N 4.235 124.608 120.400 -0.044 0.000 2.201 172 K HA 0.606 4.926 4.320 -0.000 0.000 0.278 172 K C -1.232 175.420 176.600 0.087 0.000 1.027 172 K CA -0.640 55.650 56.287 0.006 0.000 0.909 172 K CB 1.651 34.048 32.500 -0.172 0.000 1.062 172 K HN 0.409 nan 8.250 nan 0.000 0.465 173 V N 3.026 123.066 119.914 0.210 0.000 2.686 173 V HA 0.247 4.367 4.120 -0.000 0.000 0.306 173 V C -0.692 175.456 176.094 0.089 0.000 1.065 173 V CA -1.033 61.338 62.300 0.118 0.000 0.894 173 V CB 2.104 33.965 31.823 0.064 0.000 1.004 173 V HN 0.444 nan 8.190 nan 0.000 0.424 174 V N 4.594 124.518 119.914 0.018 0.000 2.350 174 V HA 0.375 4.495 4.120 -0.000 0.000 0.276 174 V C -0.223 175.874 176.094 0.006 0.000 1.028 174 V CA -0.356 61.894 62.300 -0.083 0.000 0.860 174 V CB 1.396 33.193 31.823 -0.044 0.000 0.990 174 V HN 0.788 nan 8.190 nan 0.000 0.453 175 F N 4.752 124.613 119.950 -0.149 0.000 2.439 175 F HA 0.259 4.786 4.527 -0.000 0.000 0.356 175 F C 1.004 176.674 175.800 -0.216 0.000 1.161 175 F CA -0.655 57.263 58.000 -0.136 0.000 1.151 175 F CB 0.358 39.325 39.000 -0.055 0.000 1.222 175 F HN 0.549 nan 8.300 nan 0.000 0.558 176 E N 4.165 124.376 120.200 0.019 0.000 2.390 176 E HA -0.032 4.318 4.350 -0.000 0.000 0.261 176 E C 0.125 176.454 176.600 -0.452 0.000 1.076 176 E CA -0.149 56.090 56.400 -0.270 0.000 0.905 176 E CB 0.265 29.717 29.700 -0.414 0.000 0.984 176 E HN 0.705 nan 8.360 nan 0.000 0.427 177 H N -1.107 117.888 119.070 -0.124 0.000 2.133 177 H HA -0.218 4.338 4.556 -0.000 0.000 0.319 177 H C 0.051 175.142 175.328 -0.394 0.000 0.911 177 H CA 0.416 56.318 56.048 -0.242 0.000 1.058 177 H CB -2.571 27.027 29.762 -0.274 0.000 1.594 177 H HN 0.438 nan 8.280 nan 0.000 0.331 178 I N -1.669 118.731 120.570 -0.283 0.000 2.696 178 I HA 0.355 4.525 4.170 -0.000 0.000 0.284 178 I C 1.078 176.948 176.117 -0.412 0.000 1.129 178 I CA 0.246 61.258 61.300 -0.479 0.000 1.410 178 I CB 1.402 39.025 38.000 -0.628 0.000 1.399 178 I HN 0.552 nan 8.210 nan 0.000 0.579 179 T N -0.292 114.014 114.554 -0.413 0.000 3.087 179 T HA 0.218 4.567 4.350 -0.000 0.000 0.283 179 T C 0.447 175.034 174.700 -0.187 0.000 0.956 179 T CA 0.342 62.229 62.100 -0.354 0.000 0.894 179 T CB -0.325 68.266 68.868 -0.463 0.000 1.160 179 T HN 0.918 nan 8.240 nan 0.000 0.532 180 T N -1.177 113.264 114.554 -0.188 0.000 2.906 180 T HA 0.516 4.866 4.350 -0.000 0.000 0.295 180 T C 0.714 175.460 174.700 0.077 0.000 1.061 180 T CA -0.858 61.178 62.100 -0.107 0.000 1.000 180 T CB 2.797 71.522 68.868 -0.238 0.000 1.103 180 T HN 0.013 nan 8.240 nan 0.000 0.486 181 K N 0.680 121.298 120.400 0.363 0.000 2.147 181 K HA -0.178 4.142 4.320 -0.000 0.000 0.205 181 K C 1.056 177.710 176.600 0.090 0.000 1.049 181 K CA 2.114 58.494 56.287 0.155 0.000 0.936 181 K CB -0.438 32.120 32.500 0.096 0.000 0.722 181 K HN 0.697 nan 8.250 nan 0.000 0.446 182 D N 0.379 120.849 120.400 0.117 0.000 2.116 182 D HA -0.197 4.443 4.640 -0.000 0.000 0.193 182 D C 1.802 178.150 176.300 0.080 0.000 0.998 182 D CA 1.840 55.892 54.000 0.086 0.000 0.836 182 D CB -0.105 40.739 40.800 0.073 0.000 0.951 182 D HN 0.386 nan 8.370 nan 0.000 0.449 183 A N 0.580 123.398 122.820 -0.005 0.000 1.929 183 A HA 0.156 4.476 4.320 -0.000 0.000 0.216 183 A C 2.233 179.776 177.584 -0.069 0.000 1.176 183 A CA 1.577 53.567 52.037 -0.080 0.000 0.628 183 A CB -0.829 17.848 19.000 -0.538 0.000 0.816 183 A HN 0.222 nan 8.150 nan 0.000 0.444 184 A N 0.435 123.195 122.820 -0.101 0.000 1.883 184 A HA -0.222 4.098 4.320 -0.000 0.000 0.217 184 A C 1.774 179.290 177.584 -0.114 0.000 1.186 184 A CA 2.023 53.988 52.037 -0.119 0.000 0.624 184 A CB -0.633 18.305 19.000 -0.102 0.000 0.822 184 A HN 0.452 nan 8.150 nan 0.000 0.444 185 D N -1.791 118.583 120.400 -0.042 0.000 2.097 185 D HA -0.147 4.493 4.640 -0.000 0.000 0.195 185 D C 1.716 178.016 176.300 -0.000 0.000 0.989 185 D CA 1.522 55.499 54.000 -0.038 0.000 0.827 185 D CB -0.549 40.258 40.800 0.011 0.000 0.966 185 D HN 0.571 nan 8.370 nan 0.000 0.456 186 Y N 1.564 121.848 120.300 -0.027 0.000 2.128 186 Y HA -0.253 4.297 4.550 -0.000 0.000 0.284 186 Y C 2.257 178.164 175.900 0.011 0.000 1.154 186 Y CA 1.290 59.406 58.100 0.025 0.000 1.149 186 Y CB -0.350 38.182 38.460 0.120 0.000 0.976 186 Y HN -0.195 nan 8.280 nan 0.000 0.505 187 V N 0.630 120.570 119.914 0.043 0.000 2.379 187 V HA -0.258 3.862 4.120 -0.000 0.000 0.245 187 V C 2.509 178.464 176.094 -0.232 0.000 1.044 187 V CA 2.082 64.358 62.300 -0.040 0.000 1.036 187 V CB -0.705 31.136 31.823 0.029 0.000 0.664 187 V HN 0.332 nan 8.190 nan 0.000 0.453 188 R N 0.168 120.391 120.500 -0.462 0.000 2.117 188 R HA -0.214 4.126 4.340 -0.000 0.000 0.243 188 R C 1.496 177.609 176.300 -0.311 0.000 1.143 188 R CA 2.059 57.724 56.100 -0.724 0.000 0.968 188 R CB -0.210 29.760 30.300 -0.550 0.000 0.863 188 R HN 0.474 nan 8.270 nan 0.000 0.444 189 D N -0.597 119.675 120.400 -0.212 0.000 2.339 189 D HA 0.100 4.740 4.640 -0.000 0.000 0.217 189 D C 0.507 176.719 176.300 -0.147 0.000 1.050 189 D CA 0.418 54.332 54.000 -0.143 0.000 0.856 189 D CB 0.445 41.172 40.800 -0.123 0.000 0.922 189 D HN 0.341 nan 8.370 nan 0.000 0.518 190 G N 0.448 109.149 108.800 -0.166 0.000 2.563 190 G HA2 0.297 4.257 3.960 -0.000 0.000 0.283 190 G HA3 0.297 4.257 3.960 -0.000 0.000 0.283 190 G C 0.439 175.329 174.900 -0.016 0.000 1.309 190 G CA -0.460 44.549 45.100 -0.152 0.000 1.022 190 G HN 0.184 nan 8.290 nan 0.000 0.501 191 N N -2.027 116.671 118.700 -0.004 0.000 2.643 191 N HA 0.232 4.971 4.740 -0.000 0.000 0.305 191 N C 0.608 176.164 175.510 0.076 0.000 1.283 191 N CA -0.579 52.490 53.050 0.031 0.000 0.946 191 N CB 0.452 38.945 38.487 0.010 0.000 1.149 191 N HN 0.353 nan 8.380 nan 0.000 0.600 192 E N -0.780 119.459 120.200 0.066 0.000 2.409 192 E HA -0.003 4.346 4.350 -0.000 0.000 0.198 192 E C 0.838 177.534 176.600 0.159 0.000 1.024 192 E CA 0.855 57.308 56.400 0.090 0.000 0.861 192 E CB -0.277 29.440 29.700 0.029 0.000 0.788 192 E HN 0.488 nan 8.360 nan 0.000 0.521 193 R N 0.048 120.629 120.500 0.134 0.000 2.317 193 R HA 0.225 4.565 4.340 -0.000 0.000 0.208 193 R C -0.223 176.273 176.300 0.325 0.000 0.914 193 R CA -0.157 56.045 56.100 0.170 0.000 1.060 193 R CB 0.189 30.519 30.300 0.050 0.000 1.015 193 R HN 0.066 nan 8.270 nan 0.000 0.498 194 L N 0.353 121.732 121.223 0.259 0.000 2.356 194 L HA 0.646 4.986 4.340 -0.000 0.000 0.277 194 L C -0.948 175.905 176.870 -0.027 0.000 0.996 194 L CA -0.571 54.348 54.840 0.131 0.000 0.822 194 L CB 1.617 43.720 42.059 0.073 0.000 1.256 194 L HN -0.005 nan 8.230 nan 0.000 0.413 195 A N 3.685 126.302 122.820 -0.338 0.000 2.524 195 A HA 1.063 5.383 4.320 -0.000 0.000 0.286 195 A C -1.374 175.975 177.584 -0.393 0.000 1.203 195 A CA -0.134 51.573 52.037 -0.550 0.000 0.736 195 A CB 1.551 19.755 19.000 -1.326 0.000 1.322 195 A HN 1.336 nan 8.150 nan 0.000 0.424 196 A N -0.579 121.911 122.820 -0.550 0.000 2.594 196 A HA 0.825 5.145 4.320 -0.000 0.000 0.295 196 A C -0.320 176.869 177.584 -0.659 0.000 1.071 196 A CA 0.174 51.964 52.037 -0.412 0.000 0.685 196 A CB 1.001 19.875 19.000 -0.210 0.000 1.285 196 A HN 1.976 nan 8.150 nan 0.000 0.405 197 T N -0.842 113.481 114.554 -0.385 0.000 2.918 197 T HA 0.824 5.174 4.350 -0.000 0.000 0.286 197 T C -0.392 174.283 174.700 -0.042 0.000 1.026 197 T CA -0.540 61.423 62.100 -0.228 0.000 1.031 197 T CB 0.982 69.837 68.868 -0.022 0.000 1.046 197 T HN 0.566 nan 8.240 nan 0.000 0.479 198 I N 2.002 122.659 120.570 0.145 0.000 2.569 198 I HA 0.364 4.534 4.170 -0.000 0.000 0.290 198 I C 0.665 177.040 176.117 0.430 0.000 1.088 198 I CA -1.048 60.398 61.300 0.242 0.000 1.047 198 I CB 2.652 40.810 38.000 0.264 0.000 1.237 198 I HN 0.958 nan 8.210 nan 0.000 0.421 199 T N 1.995 116.750 114.554 0.336 0.000 2.849 199 T HA 0.313 4.663 4.350 -0.000 0.000 0.284 199 T C -1.695 173.088 174.700 0.139 0.000 1.004 199 T CA -1.475 60.786 62.100 0.270 0.000 1.021 199 T CB 1.356 70.325 68.868 0.169 0.000 1.013 199 T HN 0.393 nan 8.240 nan 0.000 0.527 200 P HA -0.151 nan 4.420 nan 0.000 0.217 200 P C 1.707 178.865 177.300 -0.237 0.000 1.151 200 P CA 1.103 63.916 63.100 -0.479 0.000 0.828 200 P CB 0.014 31.295 31.700 -0.697 0.000 0.788 201 Q N 0.386 119.988 119.800 -0.329 0.000 2.170 201 Q HA -0.198 4.142 4.340 -0.000 0.000 0.203 201 Q C 1.607 177.571 176.000 -0.060 0.000 0.976 201 Q CA 1.732 57.486 55.803 -0.082 0.000 0.858 201 Q CB -1.635 27.010 28.738 -0.156 0.000 0.907 201 Q HN 0.411 nan 8.270 nan 0.000 0.433 202 H N 0.283 119.366 119.070 0.022 0.000 2.529 202 H HA 0.168 4.724 4.556 -0.000 0.000 0.277 202 H C 1.920 177.261 175.328 0.021 0.000 0.999 202 H CA 0.842 56.915 56.048 0.042 0.000 1.256 202 H CB 0.245 30.014 29.762 0.012 0.000 1.402 202 H HN 0.119 nan 8.280 nan 0.000 0.566 203 L N -0.721 120.546 121.223 0.073 0.000 2.162 203 L HA -0.017 4.323 4.340 -0.000 0.000 0.205 203 L C 1.957 178.763 176.870 -0.106 0.000 1.086 203 L CA 0.801 55.636 54.840 -0.008 0.000 0.778 203 L CB -0.079 41.973 42.059 -0.012 0.000 0.928 203 L HN 0.324 nan 8.230 nan 0.000 0.446 204 M N -1.530 117.929 119.600 -0.235 0.000 2.435 204 M HA 0.101 4.580 4.480 -0.000 0.000 0.265 204 M C -0.116 175.743 176.300 -0.736 0.000 1.104 204 M CA 1.094 56.050 55.300 -0.573 0.000 1.140 204 M CB 0.446 32.492 32.600 -0.924 0.000 1.372 204 M HN -0.012 nan 8.290 nan 0.000 0.456 205 F N -0.486 119.422 119.950 -0.071 0.000 2.629 205 F HA 0.331 4.858 4.527 -0.000 0.000 0.316 205 F C -0.132 175.761 175.800 0.156 0.000 1.081 205 F CA -1.346 56.583 58.000 -0.119 0.000 0.954 205 F CB 1.422 40.347 39.000 -0.125 0.000 1.337 205 F HN 0.027 nan 8.300 nan 0.000 0.474 206 N N -0.991 118.095 118.700 0.644 0.000 3.038 206 N HA 0.370 5.110 4.740 -0.000 0.000 0.307 206 N C 0.250 175.962 175.510 0.338 0.000 1.441 206 N CA -1.093 52.195 53.050 0.396 0.000 0.772 206 N CB 0.876 39.530 38.487 0.278 0.000 1.651 206 N HN 0.575 nan 8.380 nan 0.000 0.593 207 R N -0.631 120.008 120.500 0.233 0.000 2.159 207 R HA -0.075 4.265 4.340 -0.000 0.000 0.237 207 R C 0.338 176.698 176.300 0.100 0.000 1.131 207 R CA 1.316 57.533 56.100 0.195 0.000 0.982 207 R CB -0.786 29.643 30.300 0.214 0.000 0.868 207 R HN 0.437 nan 8.270 nan 0.000 0.453 208 N N 1.064 119.774 118.700 0.017 0.000 2.149 208 N HA -0.141 4.599 4.740 -0.000 0.000 0.188 208 N C 1.283 176.711 175.510 -0.136 0.000 1.019 208 N CA 1.473 54.464 53.050 -0.097 0.000 0.857 208 N CB -0.355 38.016 38.487 -0.194 0.000 0.997 208 N HN 0.531 nan 8.380 nan 0.000 0.426 209 H N -0.889 118.201 119.070 0.032 0.000 2.457 209 H HA 0.068 4.624 4.556 -0.000 0.000 0.294 209 H C 1.889 177.156 175.328 -0.101 0.000 1.064 209 H CA 1.024 57.040 56.048 -0.053 0.000 1.330 209 H CB 0.038 29.725 29.762 -0.125 0.000 1.395 209 H HN 0.185 nan 8.280 nan 0.000 0.541 210 M N -0.202 119.436 119.600 0.062 0.000 2.447 210 M HA 0.047 4.527 4.480 -0.000 0.000 0.264 210 M C 0.467 176.786 176.300 0.031 0.000 1.095 210 M CA 1.260 56.585 55.300 0.042 0.000 1.125 210 M CB 0.526 33.187 32.600 0.101 0.000 1.389 210 M HN 0.259 nan 8.290 nan 0.000 0.459 211 L N -1.303 119.933 121.223 0.022 0.000 2.948 211 L HA 0.273 4.613 4.340 -0.000 0.000 0.259 211 L C -0.082 176.782 176.870 -0.010 0.000 1.136 211 L CA -0.453 54.395 54.840 0.013 0.000 0.959 211 L CB 1.236 43.316 42.059 0.035 0.000 1.370 211 L HN -0.179 nan 8.230 nan 0.000 0.552 212 V N 1.309 121.206 119.914 -0.027 0.000 2.461 212 V HA 0.493 4.613 4.120 -0.000 0.000 0.275 212 V C 1.224 177.302 176.094 -0.027 0.000 1.047 212 V CA 0.594 62.873 62.300 -0.035 0.000 0.955 212 V CB 0.624 32.411 31.823 -0.059 0.000 0.988 212 V HN 0.537 nan 8.190 nan 0.000 0.471 213 G N 3.390 112.178 108.800 -0.020 0.000 2.176 213 G HA2 0.132 4.092 3.960 -0.000 0.000 0.253 213 G HA3 0.132 4.092 3.960 -0.000 0.000 0.253 213 G C 0.549 175.442 174.900 -0.012 0.000 0.979 213 G CA -0.143 44.948 45.100 -0.015 0.000 0.641 213 G HN 2.083 nan 8.290 nan 0.000 0.530 214 G N -2.538 106.254 108.800 -0.013 0.000 2.337 214 G HA2 0.487 4.447 3.960 -0.000 0.000 0.310 214 G HA3 0.487 4.447 3.960 -0.000 0.000 0.310 214 G C -0.868 174.023 174.900 -0.015 0.000 1.534 214 G CA 0.252 45.344 45.100 -0.013 0.000 0.982 214 G HN 1.625 nan 8.290 nan 0.000 0.672 215 V N 1.109 121.010 119.914 -0.021 0.000 2.432 215 V HA 0.723 4.843 4.120 -0.000 0.000 0.275 215 V C 0.308 176.382 176.094 -0.032 0.000 1.043 215 V CA -0.642 61.642 62.300 -0.028 0.000 0.925 215 V CB 0.757 32.552 31.823 -0.047 0.000 0.985 215 V HN 0.651 nan 8.190 nan 0.000 0.466 216 R N 8.060 128.547 120.500 -0.021 0.000 2.332 216 R HA 0.343 4.683 4.340 -0.000 0.000 0.306 216 R C -1.889 174.398 176.300 -0.020 0.000 1.117 216 R CA -1.661 54.430 56.100 -0.016 0.000 1.108 216 R CB 1.169 31.462 30.300 -0.011 0.000 1.126 216 R HN 0.603 nan 8.270 nan 0.000 0.548 217 P HA -0.173 nan 4.420 nan 0.000 0.222 217 P C 0.488 177.720 177.300 -0.113 0.000 1.147 217 P CA 1.178 64.197 63.100 -0.135 0.000 0.790 217 P CB 0.228 31.767 31.700 -0.270 0.000 0.780 218 H N -0.731 118.385 119.070 0.077 0.000 2.546 218 H HA 0.127 4.683 4.556 -0.000 0.000 0.277 218 H C 1.824 177.219 175.328 0.113 0.000 1.004 218 H CA 0.690 56.798 56.048 0.101 0.000 1.231 218 H CB -0.187 29.625 29.762 0.084 0.000 1.382 218 H HN 0.241 nan 8.280 nan 0.000 0.580 219 L N -0.114 121.198 121.223 0.148 0.000 2.607 219 L HA 0.026 4.366 4.340 -0.000 0.000 0.228 219 L C 0.287 177.218 176.870 0.102 0.000 1.123 219 L CA -0.228 54.671 54.840 0.098 0.000 0.890 219 L CB 0.036 42.088 42.059 -0.011 0.000 1.103 219 L HN 0.094 nan 8.230 nan 0.000 0.468 220 Y N 2.257 122.552 120.300 -0.009 0.000 2.480 220 Y HA 0.305 4.855 4.550 -0.000 0.000 0.341 220 Y C 0.160 176.050 175.900 -0.016 0.000 1.031 220 Y CA -1.293 56.793 58.100 -0.025 0.000 1.295 220 Y CB 0.296 38.722 38.460 -0.056 0.000 1.162 220 Y HN 0.207 nan 8.280 nan 0.000 0.523 221 C N 5.580 124.534 119.300 -0.576 0.000 3.311 221 C HA 0.756 5.216 4.460 -0.000 0.000 0.325 221 C C -1.462 173.257 174.990 -0.453 0.000 1.352 221 C CA -1.665 57.085 59.018 -0.446 0.000 1.308 221 C CB 0.772 28.396 27.740 -0.194 0.000 1.619 221 C HN 0.826 nan 8.230 nan 0.000 0.469 222 L N 1.418 122.463 121.223 -0.297 0.000 2.334 222 L HA 0.630 4.970 4.340 -0.000 0.000 0.276 222 L C -2.348 174.344 176.870 -0.297 0.000 1.014 222 L CA -1.759 52.963 54.840 -0.196 0.000 0.815 222 L CB 1.834 43.863 42.059 -0.051 0.000 1.268 222 L HN 0.465 nan 8.230 nan 0.000 0.428 223 P HA 0.135 nan 4.420 nan 0.000 0.271 223 P C -0.198 177.041 177.300 -0.101 0.000 1.218 223 P CA -0.315 62.640 63.100 -0.241 0.000 0.780 223 P CB 0.745 32.254 31.700 -0.318 0.000 0.901 224 I N 2.415 122.910 120.570 -0.126 0.000 2.815 224 I HA -0.074 4.096 4.170 -0.000 0.000 0.291 224 I C 0.265 176.445 176.117 0.106 0.000 1.209 224 I CA 0.035 61.285 61.300 -0.083 0.000 1.431 224 I CB 0.200 38.033 38.000 -0.277 0.000 1.351 224 I HN 0.177 nan 8.210 nan 0.000 0.585 225 L N 7.869 129.207 121.223 0.190 0.000 2.559 225 L HA -0.008 4.332 4.340 -0.000 0.000 0.282 225 L C 0.381 177.465 176.870 0.356 0.000 1.232 225 L CA 0.417 55.427 54.840 0.282 0.000 0.885 225 L CB -0.169 42.026 42.059 0.227 0.000 1.131 225 L HN 0.586 nan 8.230 nan 0.000 0.498 226 K N 2.901 123.489 120.400 0.313 0.000 2.393 226 K HA 0.450 4.770 4.320 -0.000 0.000 0.241 226 K C -0.312 176.442 176.600 0.257 0.000 1.055 226 K CA -0.900 55.568 56.287 0.303 0.000 0.951 226 K CB 0.845 33.417 32.500 0.120 0.000 1.285 226 K HN 0.505 nan 8.250 nan 0.000 0.500 227 R N 0.014 120.664 120.500 0.250 0.000 2.774 227 R HA 0.066 4.406 4.340 -0.000 0.000 0.269 227 R C 0.876 177.266 176.300 0.150 0.000 1.068 227 R CA -0.085 56.104 56.100 0.148 0.000 1.180 227 R CB 0.009 30.343 30.300 0.057 0.000 1.077 227 R HN 0.547 nan 8.270 nan 0.000 0.513 228 N N 1.089 119.835 118.700 0.075 0.000 2.137 228 N HA -0.225 4.515 4.740 -0.000 0.000 0.190 228 N C 1.699 177.218 175.510 0.015 0.000 1.017 228 N CA 2.069 55.158 53.050 0.066 0.000 0.859 228 N CB -0.346 38.166 38.487 0.042 0.000 1.002 228 N HN 0.755 nan 8.380 nan 0.000 0.428 229 I N -2.316 118.210 120.570 -0.072 0.000 2.335 229 I HA -0.269 3.901 4.170 -0.000 0.000 0.251 229 I C 1.678 177.677 176.117 -0.197 0.000 1.129 229 I CA 1.530 62.729 61.300 -0.169 0.000 1.402 229 I CB -0.584 37.254 38.000 -0.270 0.000 1.069 229 I HN 0.193 nan 8.210 nan 0.000 0.424 230 H N 0.817 119.898 119.070 0.019 0.000 2.363 230 H HA -0.116 4.440 4.556 -0.000 0.000 0.301 230 H C 2.196 177.534 175.328 0.017 0.000 1.074 230 H CA 1.859 57.916 56.048 0.015 0.000 1.354 230 H CB -0.383 29.399 29.762 0.032 0.000 1.397 230 H HN 0.577 nan 8.280 nan 0.000 0.516 231 Q N 0.714 120.610 119.800 0.160 0.000 2.077 231 Q HA -0.191 4.149 4.340 -0.000 0.000 0.206 231 Q C 1.991 178.016 176.000 0.042 0.000 0.989 231 Q CA 1.408 57.277 55.803 0.109 0.000 0.853 231 Q CB 0.253 29.067 28.738 0.127 0.000 0.907 231 Q HN 0.335 nan 8.270 nan 0.000 0.418 232 Q N -0.200 119.612 119.800 0.019 0.000 2.124 232 Q HA -0.107 4.232 4.340 -0.000 0.000 0.202 232 Q C 1.982 177.964 176.000 -0.031 0.000 0.977 232 Q CA 1.429 57.223 55.803 -0.015 0.000 0.850 232 Q CB -0.526 28.198 28.738 -0.023 0.000 0.901 232 Q HN 0.500 nan 8.270 nan 0.000 0.429 233 A N 0.903 123.707 122.820 -0.026 0.000 1.902 233 A HA -0.152 4.168 4.320 -0.000 0.000 0.217 233 A C 2.271 179.828 177.584 -0.045 0.000 1.181 233 A CA 1.222 53.238 52.037 -0.035 0.000 0.623 233 A CB -0.758 18.232 19.000 -0.017 0.000 0.818 233 A HN 0.331 nan 8.150 nan 0.000 0.443 234 L N -1.200 120.006 121.223 -0.027 0.000 2.046 234 L HA -0.213 4.127 4.340 -0.000 0.000 0.208 234 L C 2.882 179.704 176.870 -0.080 0.000 1.077 234 L CA 1.672 56.486 54.840 -0.043 0.000 0.747 234 L CB -0.541 41.514 42.059 -0.007 0.000 0.896 234 L HN 0.350 nan 8.230 nan 0.000 0.432 235 R N 0.131 120.580 120.500 -0.085 0.000 2.081 235 R HA -0.162 4.178 4.340 -0.000 0.000 0.235 235 R C 2.212 178.417 176.300 -0.159 0.000 1.131 235 R CA 1.490 57.503 56.100 -0.145 0.000 0.960 235 R CB -0.287 29.945 30.300 -0.113 0.000 0.856 235 R HN 0.446 nan 8.270 nan 0.000 0.436 236 E N 0.583 120.721 120.200 -0.103 0.000 2.110 236 E HA -0.201 4.149 4.350 -0.000 0.000 0.193 236 E C 1.913 178.460 176.600 -0.088 0.000 0.988 236 E CA 0.862 57.210 56.400 -0.086 0.000 0.804 236 E CB -0.103 29.559 29.700 -0.063 0.000 0.745 236 E HN 0.101 nan 8.360 nan 0.000 0.458 237 L N 1.082 122.249 121.223 -0.093 0.000 1.989 237 L HA -0.175 4.165 4.340 -0.000 0.000 0.211 237 L C 2.475 179.327 176.870 -0.030 0.000 1.071 237 L CA 1.655 56.447 54.840 -0.079 0.000 0.749 237 L CB -0.598 41.404 42.059 -0.096 0.000 0.890 237 L HN 0.146 nan 8.230 nan 0.000 0.431 238 V N -2.346 117.508 119.914 -0.101 0.000 2.427 238 V HA -0.100 4.020 4.120 -0.000 0.000 0.248 238 V C 2.478 178.486 176.094 -0.144 0.000 1.051 238 V CA 1.421 63.639 62.300 -0.136 0.000 1.048 238 V CB -1.900 29.634 31.823 -0.481 0.000 0.666 238 V HN 0.432 nan 8.190 nan 0.000 0.456 239 A N 1.545 124.228 122.820 -0.229 0.000 2.070 239 A HA -0.123 4.197 4.320 -0.000 0.000 0.220 239 A C 2.498 180.103 177.584 0.034 0.000 1.159 239 A CA 2.125 54.111 52.037 -0.085 0.000 0.656 239 A CB -0.913 18.026 19.000 -0.102 0.000 0.800 239 A HN 1.003 nan 8.150 nan 0.000 0.453 240 S N -1.940 113.742 115.700 -0.030 0.000 2.489 240 S HA 0.308 4.778 4.470 -0.000 0.000 0.228 240 S C 1.574 176.023 174.600 -0.251 0.000 0.995 240 S CA 1.199 59.368 58.200 -0.051 0.000 0.934 240 S CB -0.402 62.794 63.200 -0.008 0.000 0.771 240 S HN 1.893 nan 8.310 nan 0.000 0.522 241 G N 0.563 109.090 108.800 -0.454 0.000 2.176 241 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.253 241 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.253 241 G C -0.075 174.739 174.900 -0.143 0.000 0.979 241 G CA -0.016 44.646 45.100 -0.730 0.000 0.641 241 G HN 0.697 nan 8.290 nan 0.000 0.530 242 F N 2.827 122.703 119.950 -0.123 0.000 2.593 242 F HA 0.301 4.828 4.527 -0.000 0.000 0.393 242 F C 1.227 177.035 175.800 0.013 0.000 1.037 242 F CA 0.140 58.114 58.000 -0.043 0.000 1.195 242 F CB 0.581 39.560 39.000 -0.035 0.000 1.034 242 F HN 0.209 nan 8.300 nan 0.000 0.552 243 N N 5.077 123.388 118.700 -0.648 0.000 2.268 243 N HA 0.029 4.769 4.740 -0.000 0.000 0.204 243 N C 0.284 175.535 175.510 -0.431 0.000 1.124 243 N CA 0.203 53.025 53.050 -0.380 0.000 0.838 243 N CB -0.160 38.206 38.487 -0.202 0.000 0.994 243 N HN 0.728 nan 8.380 nan 0.000 0.489 244 R N -0.053 119.910 120.500 -0.896 0.000 2.652 244 R HA 0.288 4.628 4.340 -0.000 0.000 0.372 244 R C -0.810 175.346 176.300 -0.240 0.000 1.104 244 R CA -0.195 55.644 56.100 -0.436 0.000 1.072 244 R CB 0.984 31.054 30.300 -0.384 0.000 1.367 244 R HN 0.043 nan 8.270 nan 0.000 0.577 245 V N 1.492 121.352 119.914 -0.091 0.000 2.555 245 V HA 0.674 4.794 4.120 -0.000 0.000 0.302 245 V C -1.316 174.750 176.094 -0.047 0.000 1.038 245 V CA -0.687 61.565 62.300 -0.080 0.000 0.887 245 V CB 1.329 33.303 31.823 0.251 0.000 0.991 245 V HN 0.233 nan 8.190 nan 0.000 0.434 246 F N 3.456 123.298 119.950 -0.180 0.000 2.711 246 F HA 0.575 5.102 4.527 -0.000 0.000 0.313 246 F C -0.890 174.354 175.800 -0.927 0.000 1.141 246 F CA -1.433 56.151 58.000 -0.694 0.000 0.941 246 F CB 1.427 40.144 39.000 -0.472 0.000 1.349 246 F HN 0.475 nan 8.300 nan 0.000 0.464 247 L N 1.805 122.444 121.223 -0.973 0.000 2.534 247 L HA 0.554 4.894 4.340 -0.000 0.000 0.271 247 L C -0.018 176.915 176.870 0.106 0.000 1.178 247 L CA 0.449 54.933 54.840 -0.593 0.000 0.907 247 L CB -0.018 41.783 42.059 -0.430 0.000 1.164 247 L HN 0.970 nan 8.230 nan 0.000 0.482 248 G N 1.840 110.753 108.800 0.187 0.000 2.704 248 G HA2 0.295 4.255 3.960 -0.000 0.000 0.280 248 G HA3 0.295 4.255 3.960 -0.000 0.000 0.280 248 G C 0.547 175.591 174.900 0.240 0.000 1.499 248 G CA 0.244 45.496 45.100 0.252 0.000 1.146 248 G HN 0.708 nan 8.290 nan 0.000 0.558 249 T N -0.409 114.254 114.554 0.182 0.000 2.867 249 T HA -0.040 4.309 4.350 -0.000 0.000 0.268 249 T C 1.195 175.932 174.700 0.061 0.000 1.057 249 T CA 1.178 63.362 62.100 0.142 0.000 1.136 249 T CB -0.174 68.722 68.868 0.047 0.000 0.874 249 T HN 0.594 nan 8.240 nan 0.000 0.466 250 D N 1.081 121.515 120.400 0.056 0.000 2.737 250 D HA -0.168 4.472 4.640 -0.000 0.000 0.233 250 D C -0.160 176.254 176.300 0.189 0.000 1.155 250 D CA 0.681 54.734 54.000 0.088 0.000 0.667 250 D CB -1.750 39.007 40.800 -0.072 0.000 1.060 250 D HN 0.576 nan 8.370 nan 0.000 0.427 251 S N -0.398 115.404 115.700 0.170 0.000 2.546 251 S HA 0.411 4.881 4.470 -0.000 0.000 0.290 251 S C 0.180 174.967 174.600 0.310 0.000 1.262 251 S CA 0.455 58.767 58.200 0.187 0.000 1.083 251 S CB 0.298 63.589 63.200 0.151 0.000 0.859 251 S HN 0.600 nan 8.310 nan 0.000 0.495 252 A N 7.371 130.340 122.820 0.248 0.000 3.127 252 A HA 0.504 4.824 4.320 -0.000 0.000 0.319 252 A C -2.842 174.744 177.584 0.004 0.000 1.104 252 A CA -1.250 50.856 52.037 0.114 0.000 0.802 252 A CB 0.865 19.887 19.000 0.036 0.000 1.193 252 A HN 0.641 nan 8.150 nan 0.000 0.479 253 P HA 0.317 nan 4.420 nan 0.000 0.276 253 P C -0.977 176.056 177.300 -0.445 0.000 1.230 253 P CA 0.485 63.471 63.100 -0.189 0.000 0.776 253 P CB 0.757 32.183 31.700 -0.457 0.000 0.888 254 H N 0.555 119.608 119.070 -0.029 0.000 2.717 254 H HA 0.401 4.957 4.556 -0.000 0.000 0.366 254 H C 0.063 175.363 175.328 -0.047 0.000 1.132 254 H CA -0.749 55.273 56.048 -0.043 0.000 1.180 254 H CB 2.308 32.055 29.762 -0.024 0.000 1.678 254 H HN 0.509 nan 8.280 nan 0.000 0.537 255 A N 2.105 124.944 122.820 0.032 0.000 2.586 255 A HA -0.063 4.256 4.320 -0.000 0.000 0.231 255 A C 1.812 179.419 177.584 0.037 0.000 1.055 255 A CA 0.308 52.358 52.037 0.022 0.000 0.756 255 A CB 0.149 19.162 19.000 0.021 0.000 0.988 255 A HN 0.951 nan 8.150 nan 0.000 0.509 256 R N 0.759 121.329 120.500 0.117 0.000 2.103 256 R HA -0.217 4.123 4.340 -0.000 0.000 0.242 256 R C 1.970 178.342 176.300 0.119 0.000 1.142 256 R CA 2.199 58.400 56.100 0.169 0.000 0.960 256 R CB -0.458 29.941 30.300 0.166 0.000 0.858 256 R HN 1.045 nan 8.270 nan 0.000 0.439 257 H N -0.793 118.316 119.070 0.066 0.000 2.491 257 H HA 0.015 4.571 4.556 -0.000 0.000 0.290 257 H C 1.163 176.505 175.328 0.023 0.000 1.050 257 H CA 0.726 56.797 56.048 0.038 0.000 1.309 257 H CB -0.047 29.732 29.762 0.028 0.000 1.392 257 H HN 0.150 nan 8.280 nan 0.000 0.554 258 R N 0.623 120.838 120.500 -0.475 0.000 2.210 258 R HA 0.075 4.415 4.340 -0.000 0.000 0.203 258 R C 1.888 178.081 176.300 -0.178 0.000 1.010 258 R CA 0.091 55.986 56.100 -0.341 0.000 1.008 258 R CB 0.251 30.350 30.300 -0.335 0.000 0.923 258 R HN 0.272 nan 8.270 nan 0.000 0.469 259 K N 0.970 121.305 120.400 -0.109 0.000 2.067 259 K HA 0.022 4.342 4.320 -0.000 0.000 0.203 259 K C 0.493 176.991 176.600 -0.170 0.000 1.048 259 K CA 0.784 56.991 56.287 -0.132 0.000 0.954 259 K CB 0.233 32.677 32.500 -0.094 0.000 0.737 259 K HN 0.223 nan 8.250 nan 0.000 0.444 260 E N 2.172 122.314 120.200 -0.096 0.000 2.201 260 E HA 0.081 4.430 4.350 -0.000 0.000 0.272 260 E C -0.333 176.247 176.600 -0.034 0.000 1.228 260 E CA -0.337 56.023 56.400 -0.068 0.000 1.305 260 E CB 0.392 30.098 29.700 0.010 0.000 1.381 260 E HN 0.147 nan 8.360 nan 0.000 0.475 261 S N -0.957 114.705 115.700 -0.064 0.000 2.794 261 S HA 0.245 4.714 4.470 -0.000 0.000 0.299 261 S C 1.070 175.632 174.600 -0.064 0.000 1.179 261 S CA -0.337 57.837 58.200 -0.042 0.000 0.838 261 S CB 1.247 64.425 63.200 -0.037 0.000 1.206 261 S HN 0.170 nan 8.310 nan 0.000 0.523 262 S N -1.008 114.663 115.700 -0.049 0.000 2.474 262 S HA 0.033 4.503 4.470 -0.000 0.000 0.235 262 S C 0.793 175.345 174.600 -0.081 0.000 0.997 262 S CA 0.537 58.703 58.200 -0.057 0.000 0.949 262 S CB -0.865 62.312 63.200 -0.038 0.000 0.766 262 S HN 1.106 nan 8.310 nan 0.000 0.517 263 C N 2.475 121.722 119.300 -0.089 0.000 3.362 263 C HA 0.686 5.146 4.460 -0.000 0.000 0.276 263 C C 0.719 175.631 174.990 -0.131 0.000 1.102 263 C CA -0.770 58.181 59.018 -0.112 0.000 1.361 263 C CB -0.530 27.163 27.740 -0.078 0.000 1.822 263 C HN 0.584 nan 8.230 nan 0.000 0.538 264 G N 3.230 111.922 108.800 -0.180 0.000 2.365 264 G HA2 0.395 4.355 3.960 -0.000 0.000 0.249 264 G HA3 0.395 4.355 3.960 -0.000 0.000 0.249 264 G C 0.388 175.221 174.900 -0.112 0.000 1.288 264 G CA 0.020 45.017 45.100 -0.170 0.000 0.887 264 G HN 0.937 nan 8.290 nan 0.000 0.524 265 C N 1.343 120.535 119.300 -0.179 0.000 2.676 265 C HA 0.502 4.961 4.460 -0.000 0.000 0.416 265 C C 1.321 176.234 174.990 -0.128 0.000 1.299 265 C CA -0.311 58.528 59.018 -0.299 0.000 2.048 265 C CB -0.020 27.176 27.740 -0.907 0.000 2.713 265 C HN 0.909 nan 8.230 nan 0.000 0.624 266 A N 2.261 125.023 122.820 -0.096 0.000 2.362 266 A HA 0.695 5.015 4.320 -0.000 0.000 0.276 266 A C 0.466 178.029 177.584 -0.036 0.000 1.153 266 A CA 0.487 52.405 52.037 -0.198 0.000 0.813 266 A CB -0.215 18.554 19.000 -0.386 0.000 1.081 266 A HN 1.932 nan 8.150 nan 0.000 0.507 267 G N 0.257 109.067 108.800 0.016 0.000 2.312 267 G HA2 0.350 4.309 3.960 -0.000 0.000 0.322 267 G HA3 0.350 4.309 3.960 -0.000 0.000 0.322 267 G C -0.929 174.082 174.900 0.184 0.000 1.645 267 G CA -0.508 44.671 45.100 0.133 0.000 0.919 267 G HN 1.104 nan 8.290 nan 0.000 0.699 268 C N 1.817 121.189 119.300 0.120 0.000 2.295 268 C HA 0.589 5.049 4.460 -0.000 0.000 0.331 268 C C 0.346 175.453 174.990 0.195 0.000 1.280 268 C CA -0.599 58.511 59.018 0.153 0.000 1.746 268 C CB 0.400 28.144 27.740 0.006 0.000 2.328 268 C HN 0.663 nan 8.230 nan 0.000 0.521 269 F N 5.579 125.585 119.950 0.092 0.000 2.515 269 F HA 0.261 4.788 4.527 -0.000 0.000 0.353 269 F C 0.983 176.818 175.800 0.058 0.000 1.213 269 F CA -0.874 57.153 58.000 0.046 0.000 1.194 269 F CB -0.207 38.804 39.000 0.018 0.000 1.488 269 F HN 0.725 nan 8.300 nan 0.000 0.619 270 N N 2.891 121.459 118.700 -0.219 0.000 2.205 270 N HA 0.114 4.854 4.740 -0.000 0.000 0.201 270 N C 1.479 176.835 175.510 -0.258 0.000 1.128 270 N CA 0.546 53.448 53.050 -0.247 0.000 0.867 270 N CB -0.400 37.816 38.487 -0.452 0.000 0.996 270 N HN 0.331 nan 8.380 nan 0.000 0.503 271 A N 1.748 124.353 122.820 -0.359 0.000 1.927 271 A HA -0.080 4.240 4.320 -0.000 0.000 0.220 271 A C -0.146 177.387 177.584 -0.084 0.000 1.185 271 A CA 1.549 53.495 52.037 -0.152 0.000 0.639 271 A CB -1.594 17.377 19.000 -0.048 0.000 0.820 271 A HN 0.334 nan 8.150 nan 0.000 0.451 272 P HA -0.059 nan 4.420 nan 0.000 0.220 272 P C 1.090 178.413 177.300 0.038 0.000 1.148 272 P CA 1.960 65.008 63.100 -0.086 0.000 0.803 272 P CB -0.055 31.447 31.700 -0.331 0.000 0.782 273 T N -6.016 108.561 114.554 0.038 0.000 3.058 273 T HA 0.490 4.840 4.350 -0.000 0.000 0.278 273 T C 1.594 176.401 174.700 0.177 0.000 0.974 273 T CA 0.316 62.493 62.100 0.127 0.000 0.893 273 T CB -0.356 68.598 68.868 0.143 0.000 1.138 273 T HN -0.074 nan 8.240 nan 0.000 0.529 274 A N 2.010 124.917 122.820 0.145 0.000 1.858 274 A HA 0.113 4.433 4.320 -0.000 0.000 0.216 274 A C 2.145 179.864 177.584 0.225 0.000 1.190 274 A CA 1.513 53.601 52.037 0.084 0.000 0.617 274 A CB -0.904 18.163 19.000 0.111 0.000 0.827 274 A HN 0.420 nan 8.150 nan 0.000 0.443 275 L N 0.059 121.508 121.223 0.377 0.000 2.017 275 L HA -0.044 4.296 4.340 -0.000 0.000 0.208 275 L C 2.443 179.545 176.870 0.386 0.000 1.073 275 L CA 2.338 57.463 54.840 0.475 0.000 0.745 275 L CB -0.961 41.277 42.059 0.298 0.000 0.894 275 L HN 0.324 nan 8.230 nan 0.000 0.432 276 G N -2.058 106.897 108.800 0.257 0.000 2.422 276 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.218 276 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.218 276 G C 1.588 176.603 174.900 0.191 0.000 1.140 276 G CA 0.841 46.074 45.100 0.223 0.000 0.775 276 G HN 0.467 nan 8.290 nan 0.000 0.545 277 S N -0.130 115.671 115.700 0.169 0.000 2.368 277 S HA -0.067 4.403 4.470 -0.000 0.000 0.224 277 S C 2.005 176.673 174.600 0.113 0.000 1.029 277 S CA 0.879 59.139 58.200 0.100 0.000 0.988 277 S CB -0.429 62.822 63.200 0.087 0.000 0.838 277 S HN 0.558 nan 8.310 nan 0.000 0.462 278 Y N 1.683 122.130 120.300 0.245 0.000 2.181 278 Y HA -0.175 4.375 4.550 -0.000 0.000 0.288 278 Y C 2.740 178.786 175.900 0.243 0.000 1.146 278 Y CA 0.665 58.974 58.100 0.347 0.000 1.164 278 Y CB -0.492 38.312 38.460 0.573 0.000 0.982 278 Y HN 0.281 nan 8.280 nan 0.000 0.515 279 A N -0.100 122.738 122.820 0.031 0.000 1.883 279 A HA -0.239 4.081 4.320 -0.000 0.000 0.217 279 A C 2.239 179.590 177.584 -0.387 0.000 1.186 279 A CA 2.411 53.951 52.037 -0.829 0.000 0.624 279 A CB -1.323 16.895 19.000 -1.304 0.000 0.822 279 A HN 0.417 nan 8.150 nan 0.000 0.444 280 T N -0.260 114.275 114.554 -0.031 0.000 2.684 280 T HA -0.154 4.196 4.350 -0.000 0.000 0.267 280 T C 1.899 176.644 174.700 0.075 0.000 1.036 280 T CA 1.742 63.934 62.100 0.152 0.000 1.148 280 T CB -0.546 68.424 68.868 0.169 0.000 0.863 280 T HN 0.177 nan 8.240 nan 0.000 0.436 281 V N 0.678 120.626 119.914 0.057 0.000 2.255 281 V HA -0.156 3.964 4.120 -0.000 0.000 0.247 281 V C 2.135 178.209 176.094 -0.033 0.000 1.051 281 V CA 1.773 64.066 62.300 -0.013 0.000 1.018 281 V CB -0.824 30.972 31.823 -0.046 0.000 0.641 281 V HN 0.393 nan 8.190 nan 0.000 0.445 282 F N 0.345 120.260 119.950 -0.059 0.000 2.161 282 F HA -0.170 4.357 4.527 -0.000 0.000 0.300 282 F C 2.528 178.293 175.800 -0.058 0.000 1.089 282 F CA 2.040 60.008 58.000 -0.053 0.000 1.282 282 F CB -0.352 38.625 39.000 -0.039 0.000 1.010 282 F HN 0.199 nan 8.300 nan 0.000 0.485 283 E N 0.413 120.667 120.200 0.090 0.000 2.051 283 E HA -0.228 4.122 4.350 -0.000 0.000 0.192 283 E C 1.981 178.629 176.600 0.079 0.000 0.991 283 E CA 1.465 57.921 56.400 0.093 0.000 0.799 283 E CB -0.093 29.716 29.700 0.182 0.000 0.748 283 E HN 0.486 nan 8.360 nan 0.000 0.449 284 E N -0.417 119.816 120.200 0.055 0.000 2.153 284 E HA -0.146 4.204 4.350 -0.000 0.000 0.194 284 E C 1.594 178.198 176.600 0.006 0.000 0.988 284 E CA 0.787 57.203 56.400 0.027 0.000 0.811 284 E CB 0.065 29.767 29.700 0.005 0.000 0.746 284 E HN 0.312 nan 8.360 nan 0.000 0.466 285 M N 0.627 120.220 119.600 -0.013 0.000 2.563 285 M HA 0.044 4.524 4.480 -0.000 0.000 0.231 285 M C -0.119 176.195 176.300 0.023 0.000 1.136 285 M CA 0.264 55.549 55.300 -0.025 0.000 1.026 285 M CB -0.431 32.106 32.600 -0.104 0.000 1.597 285 M HN -0.006 nan 8.290 nan 0.000 0.495 286 N N 1.043 119.771 118.700 0.046 0.000 2.727 286 N HA -0.181 4.559 4.740 -0.000 0.000 0.249 286 N C 0.140 175.701 175.510 0.085 0.000 1.048 286 N CA 0.956 54.042 53.050 0.060 0.000 0.714 286 N CB -1.263 37.251 38.487 0.045 0.000 0.959 286 N HN 0.536 nan 8.380 nan 0.000 0.544 287 A N -0.572 122.328 122.820 0.133 0.000 2.610 287 A HA 0.377 4.697 4.320 -0.000 0.000 0.290 287 A C 1.474 179.234 177.584 0.293 0.000 1.001 287 A CA -0.440 51.735 52.037 0.229 0.000 1.004 287 A CB 0.229 19.404 19.000 0.291 0.000 1.220 287 A HN 0.225 nan 8.150 nan 0.000 0.507 288 L N 0.144 121.455 121.223 0.147 0.000 2.265 288 L HA -0.202 4.138 4.340 -0.000 0.000 0.215 288 L C 2.956 179.841 176.870 0.025 0.000 1.117 288 L CA 1.399 56.286 54.840 0.078 0.000 0.782 288 L CB -0.116 41.932 42.059 -0.018 0.000 0.914 288 L HN 0.750 nan 8.230 nan 0.000 0.441 289 Q N -0.491 119.262 119.800 -0.077 0.000 2.364 289 Q HA -0.227 4.113 4.340 -0.000 0.000 0.209 289 Q C 1.044 176.904 176.000 -0.234 0.000 0.977 289 Q CA 1.503 57.191 55.803 -0.192 0.000 0.885 289 Q CB -0.443 28.113 28.738 -0.302 0.000 0.941 289 Q HN 0.595 nan 8.270 nan 0.000 0.464 290 H N -1.040 118.122 119.070 0.154 0.000 2.551 290 H HA 0.114 4.670 4.556 -0.000 0.000 0.271 290 H C 1.197 176.488 175.328 -0.062 0.000 0.984 290 H CA -0.057 56.079 56.048 0.148 0.000 1.164 290 H CB -0.149 29.800 29.762 0.312 0.000 1.437 290 H HN 0.246 nan 8.280 nan 0.000 0.550 291 F N 2.462 122.181 119.950 -0.386 0.000 2.084 291 F HA -0.128 4.399 4.527 -0.000 0.000 0.296 291 F C 2.461 178.033 175.800 -0.379 0.000 1.111 291 F CA 1.680 59.139 58.000 -0.902 0.000 1.224 291 F CB -0.012 38.541 39.000 -0.745 0.000 0.991 291 F HN 0.071 nan 8.300 nan 0.000 0.471 292 E N 0.308 120.311 120.200 -0.328 0.000 2.070 292 E HA -0.276 4.074 4.350 -0.000 0.000 0.197 292 E C 2.260 178.728 176.600 -0.220 0.000 1.004 292 E CA 1.357 57.569 56.400 -0.314 0.000 0.805 292 E CB -0.430 29.213 29.700 -0.095 0.000 0.744 292 E HN 0.489 nan 8.360 nan 0.000 0.451 293 A N 0.545 123.313 122.820 -0.086 0.000 1.908 293 A HA -0.196 4.124 4.320 -0.000 0.000 0.218 293 A C 2.040 179.621 177.584 -0.004 0.000 1.181 293 A CA 1.474 53.503 52.037 -0.015 0.000 0.627 293 A CB -0.987 18.057 19.000 0.072 0.000 0.818 293 A HN 0.542 nan 8.150 nan 0.000 0.445 294 F N 0.488 120.347 119.950 -0.151 0.000 2.095 294 F HA -0.254 4.273 4.527 -0.000 0.000 0.298 294 F C 2.351 178.067 175.800 -0.140 0.000 1.104 294 F CA 1.971 59.914 58.000 -0.096 0.000 1.232 294 F CB -0.474 38.469 39.000 -0.095 0.000 0.987 294 F HN 0.301 nan 8.300 nan 0.000 0.475 295 C N -0.774 118.364 119.300 -0.270 0.000 2.467 295 C HA 0.052 4.511 4.460 -0.000 0.000 0.279 295 C C 2.342 177.248 174.990 -0.140 0.000 1.347 295 C CA 1.290 60.127 59.018 -0.301 0.000 1.748 295 C CB -0.898 26.543 27.740 -0.499 0.000 1.977 295 C HN 0.557 nan 8.230 nan 0.000 0.501 296 S N -1.456 114.163 115.700 -0.133 0.000 2.744 296 S HA 0.188 4.657 4.470 -0.000 0.000 0.265 296 S C 0.988 175.552 174.600 -0.059 0.000 1.065 296 S CA 0.050 58.205 58.200 -0.076 0.000 1.191 296 S CB 0.590 63.712 63.200 -0.130 0.000 1.150 296 S HN 0.352 nan 8.310 nan 0.000 0.646 297 V N 1.456 121.322 119.914 -0.081 0.000 3.103 297 V HA 0.121 4.241 4.120 -0.000 0.000 0.229 297 V C 1.519 177.529 176.094 -0.139 0.000 1.304 297 V CA 0.351 62.599 62.300 -0.085 0.000 1.298 297 V CB -0.384 31.405 31.823 -0.056 0.000 1.093 297 V HN 0.229 nan 8.190 nan 0.000 0.489 298 N N 1.919 120.538 118.700 -0.135 0.000 2.120 298 N HA -0.112 4.628 4.740 -0.000 0.000 0.188 298 N C 1.832 177.050 175.510 -0.487 0.000 1.024 298 N CA 1.840 54.805 53.050 -0.143 0.000 0.852 298 N CB -0.677 37.838 38.487 0.046 0.000 1.003 298 N HN 0.504 nan 8.380 nan 0.000 0.424 299 G N 1.877 110.076 108.800 -1.002 0.000 2.453 299 G HA2 -0.159 3.800 3.960 -0.000 0.000 0.215 299 G HA3 -0.159 3.800 3.960 -0.000 0.000 0.215 299 G C -0.741 173.363 174.900 -1.326 0.000 1.201 299 G CA 0.609 44.390 45.100 -2.198 0.000 0.784 299 G HN 0.321 nan 8.290 nan 0.000 0.545 300 P HA -0.181 nan 4.420 nan 0.000 0.216 300 P C 1.853 179.019 177.300 -0.223 0.000 1.157 300 P CA 1.811 64.738 63.100 -0.289 0.000 0.880 300 P CB -0.115 31.538 31.700 -0.078 0.000 0.791 301 Q N -1.617 118.058 119.800 -0.209 0.000 2.096 301 Q HA -0.213 4.127 4.340 -0.000 0.000 0.204 301 Q C 2.023 177.950 176.000 -0.121 0.000 0.982 301 Q CA 1.478 57.203 55.803 -0.130 0.000 0.850 301 Q CB -0.693 27.987 28.738 -0.096 0.000 0.901 301 Q HN 0.131 nan 8.270 nan 0.000 0.422 302 F N -0.277 119.491 119.950 -0.304 0.000 2.146 302 F HA -0.155 4.371 4.527 -0.000 0.000 0.298 302 F C 1.240 176.873 175.800 -0.279 0.000 1.096 302 F CA 1.248 59.088 58.000 -0.266 0.000 1.275 302 F CB -0.107 38.744 39.000 -0.249 0.000 1.008 302 F HN 0.118 nan 8.300 nan 0.000 0.480 303 Y N 0.315 120.429 120.300 -0.310 0.000 2.546 303 Y HA 0.218 4.768 4.550 -0.000 0.000 0.287 303 Y C 1.810 177.601 175.900 -0.182 0.000 1.158 303 Y CA 0.552 58.505 58.100 -0.245 0.000 1.307 303 Y CB -0.395 37.919 38.460 -0.243 0.000 1.036 303 Y HN 0.161 nan 8.280 nan 0.000 0.532 304 G N 0.916 109.676 108.800 -0.067 0.000 2.225 304 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.264 304 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.264 304 G C -0.347 174.543 174.900 -0.017 0.000 1.060 304 G CA 0.164 45.229 45.100 -0.057 0.000 0.833 304 G HN 0.275 nan 8.290 nan 0.000 0.498 305 L N -0.100 121.119 121.223 -0.007 0.000 2.319 305 L HA 0.621 4.961 4.340 -0.000 0.000 0.267 305 L C -1.792 175.071 176.870 -0.012 0.000 1.011 305 L CA -2.689 52.157 54.840 0.008 0.000 0.818 305 L CB 1.855 43.953 42.059 0.065 0.000 1.316 305 L HN -0.094 nan 8.230 nan 0.000 0.432 306 P HA 0.093 nan 4.420 nan 0.000 0.271 306 P C -0.551 176.733 177.300 -0.026 0.000 1.218 306 P CA -0.272 62.811 63.100 -0.029 0.000 0.780 306 P CB 0.682 32.361 31.700 -0.035 0.000 0.901 307 V N 3.330 123.218 119.914 -0.042 0.000 2.715 307 V HA 0.036 4.155 4.120 -0.000 0.000 0.299 307 V C 1.019 177.063 176.094 -0.084 0.000 1.054 307 V CA -0.345 61.921 62.300 -0.056 0.000 1.077 307 V CB -0.167 31.616 31.823 -0.066 0.000 0.972 307 V HN 0.541 nan 8.190 nan 0.000 0.484 308 N N 3.555 122.190 118.700 -0.107 0.000 2.441 308 N HA 0.033 4.773 4.740 -0.000 0.000 0.251 308 N C 0.297 175.668 175.510 -0.231 0.000 1.242 308 N CA -0.026 52.933 53.050 -0.151 0.000 0.898 308 N CB 0.726 39.117 38.487 -0.160 0.000 1.100 308 N HN 0.858 nan 8.380 nan 0.000 0.443 309 D N -2.358 117.916 120.400 -0.211 0.000 2.440 309 D HA 0.008 4.648 4.640 -0.000 0.000 0.216 309 D C 0.226 176.359 176.300 -0.279 0.000 1.150 309 D CA -0.290 53.572 54.000 -0.231 0.000 0.832 309 D CB -0.207 40.536 40.800 -0.094 0.000 0.992 309 D HN 0.436 nan 8.370 nan 0.000 0.502 310 T N -2.907 111.447 114.554 -0.334 0.000 2.949 310 T HA 0.703 5.053 4.350 -0.000 0.000 0.287 310 T C -0.463 173.919 174.700 -0.530 0.000 1.034 310 T CA -0.820 61.132 62.100 -0.245 0.000 1.018 310 T CB 1.309 70.130 68.868 -0.078 0.000 1.135 310 T HN -0.081 nan 8.240 nan 0.000 0.532 311 F N 0.237 120.172 119.950 -0.025 0.000 2.577 311 F HA 0.722 5.249 4.527 -0.000 0.000 0.318 311 F C 0.082 175.863 175.800 -0.031 0.000 1.065 311 F CA -1.343 56.641 58.000 -0.027 0.000 0.929 311 F CB 1.909 40.900 39.000 -0.015 0.000 1.237 311 F HN 0.776 nan 8.300 nan 0.000 0.468 312 I N -1.594 119.062 120.570 0.143 0.000 3.002 312 I HA 0.728 4.898 4.170 -0.000 0.000 0.310 312 I C -1.440 174.740 176.117 0.106 0.000 1.087 312 I CA -0.869 60.480 61.300 0.081 0.000 1.017 312 I CB 2.595 40.591 38.000 -0.006 0.000 1.226 312 I HN 0.519 nan 8.210 nan 0.000 0.443 313 E N 3.287 123.538 120.200 0.085 0.000 2.210 313 E HA 0.585 4.935 4.350 -0.000 0.000 0.266 313 E C -1.555 175.115 176.600 0.118 0.000 0.883 313 E CA -0.751 55.710 56.400 0.101 0.000 0.761 313 E CB 2.823 32.575 29.700 0.087 0.000 1.156 313 E HN 0.420 nan 8.360 nan 0.000 0.412 314 L N 2.333 123.649 121.223 0.156 0.000 2.322 314 L HA 0.463 4.802 4.340 -0.000 0.000 0.279 314 L C -0.604 176.495 176.870 0.382 0.000 1.036 314 L CA -0.798 54.187 54.840 0.241 0.000 0.807 314 L CB 1.422 43.601 42.059 0.199 0.000 1.226 314 L HN 0.260 nan 8.230 nan 0.000 0.433 315 V N 2.221 122.350 119.914 0.360 0.000 2.555 315 V HA 0.422 4.542 4.120 -0.000 0.000 0.302 315 V C 0.156 176.275 176.094 0.042 0.000 1.038 315 V CA -0.811 61.623 62.300 0.224 0.000 0.887 315 V CB 1.795 33.670 31.823 0.087 0.000 0.991 315 V HN 0.654 nan 8.190 nan 0.000 0.434 316 R N 2.923 123.176 120.500 -0.411 0.000 3.701 316 R HA 0.325 4.665 4.340 -0.000 0.000 0.210 316 R C -0.206 175.810 176.300 -0.474 0.000 1.598 316 R CA 0.055 55.555 56.100 -1.000 0.000 1.427 316 R CB 0.037 29.450 30.300 -1.477 0.000 1.339 316 R HN 0.849 nan 8.270 nan 0.000 0.720 317 E N 1.387 121.416 120.200 -0.284 0.000 2.292 317 E HA 0.138 4.488 4.350 -0.000 0.000 0.272 317 E C -1.144 175.383 176.600 -0.122 0.000 0.881 317 E CA -0.668 55.633 56.400 -0.165 0.000 0.754 317 E CB 1.515 31.162 29.700 -0.089 0.000 1.201 317 E HN 0.361 nan 8.360 nan 0.000 0.425 318 E N 2.623 122.760 120.200 -0.105 0.000 2.360 318 E HA 0.102 4.452 4.350 -0.000 0.000 0.269 318 E C -0.505 176.073 176.600 -0.037 0.000 1.022 318 E CA 0.260 56.616 56.400 -0.073 0.000 0.887 318 E CB 1.030 30.690 29.700 -0.067 0.000 0.990 318 E HN 0.354 nan 8.360 nan 0.000 0.426 319 Q N 1.763 121.551 119.800 -0.020 0.000 2.416 319 Q HA 0.254 4.594 4.340 -0.000 0.000 0.281 319 Q C -0.926 175.075 176.000 0.001 0.000 1.067 319 Q CA -0.885 54.917 55.803 -0.001 0.000 0.809 319 Q CB 2.339 31.087 28.738 0.017 0.000 1.418 319 Q HN 0.410 nan 8.270 nan 0.000 0.411 320 Q N 1.292 121.095 119.800 0.006 0.000 2.257 320 Q HA 0.364 4.704 4.340 -0.000 0.000 0.255 320 Q C -0.535 175.472 176.000 0.012 0.000 0.920 320 Q CA -0.381 55.424 55.803 0.004 0.000 0.927 320 Q CB 2.065 30.805 28.738 0.003 0.000 1.229 320 Q HN 0.389 nan 8.270 nan 0.000 0.433 321 V N 2.012 121.928 119.914 0.003 0.000 2.614 321 V HA 0.182 4.302 4.120 -0.000 0.000 0.291 321 V C 0.559 176.658 176.094 0.008 0.000 1.049 321 V CA -0.515 61.789 62.300 0.006 0.000 1.038 321 V CB 1.001 32.813 31.823 -0.019 0.000 0.980 321 V HN 0.892 nan 8.190 nan 0.000 0.481 322 A N 3.996 126.831 122.820 0.025 0.000 2.555 322 A HA 0.083 4.402 4.320 -0.000 0.000 0.233 322 A C 1.297 178.887 177.584 0.010 0.000 1.060 322 A CA -0.022 52.033 52.037 0.030 0.000 0.759 322 A CB 0.048 19.082 19.000 0.057 0.000 0.995 322 A HN 0.914 nan 8.150 nan 0.000 0.506 323 E N 0.288 120.494 120.200 0.010 0.000 2.152 323 E HA -0.027 4.323 4.350 -0.000 0.000 0.192 323 E C 0.616 177.213 176.600 -0.006 0.000 0.983 323 E CA 1.479 57.876 56.400 -0.004 0.000 0.818 323 E CB -0.133 29.569 29.700 0.003 0.000 0.758 323 E HN 0.838 nan 8.360 nan 0.000 0.467 324 S N -0.926 114.785 115.700 0.018 0.000 2.611 324 S HA 0.614 5.084 4.470 -0.000 0.000 0.268 324 S C -0.729 173.904 174.600 0.055 0.000 1.156 324 S CA -0.939 57.278 58.200 0.028 0.000 0.817 324 S CB 1.369 64.585 63.200 0.026 0.000 1.122 324 S HN 0.025 nan 8.310 nan 0.000 0.466 325 I N 1.250 121.860 120.570 0.065 0.000 2.478 325 I HA 0.599 4.769 4.170 -0.000 0.000 0.287 325 I C 0.282 176.443 176.117 0.073 0.000 1.042 325 I CA -0.898 60.458 61.300 0.094 0.000 1.067 325 I CB 1.815 39.885 38.000 0.116 0.000 1.233 325 I HN 0.993 nan 8.210 nan 0.000 0.431 326 A N 7.496 130.364 122.820 0.080 0.000 2.511 326 A HA 0.552 4.871 4.320 -0.000 0.000 0.242 326 A C -0.311 177.306 177.584 0.055 0.000 1.069 326 A CA 0.227 52.300 52.037 0.061 0.000 0.763 326 A CB 0.205 19.240 19.000 0.058 0.000 1.001 326 A HN 0.689 nan 8.150 nan 0.000 0.498 327 L N 1.489 122.736 121.223 0.039 0.000 2.331 327 L HA 0.354 4.694 4.340 -0.000 0.000 0.268 327 L C 1.714 178.605 176.870 0.035 0.000 1.015 327 L CA -0.712 54.147 54.840 0.031 0.000 0.807 327 L CB 1.134 43.207 42.059 0.022 0.000 1.293 327 L HN 0.862 nan 8.230 nan 0.000 0.451 328 T N -0.934 113.639 114.554 0.032 0.000 2.665 328 T HA -0.111 4.239 4.350 -0.000 0.000 0.268 328 T C 0.002 174.718 174.700 0.027 0.000 1.035 328 T CA 1.264 63.381 62.100 0.029 0.000 1.151 328 T CB -0.163 68.722 68.868 0.027 0.000 0.862 328 T HN 0.501 nan 8.240 nan 0.000 0.438 329 D N 0.793 121.212 120.400 0.032 0.000 2.498 329 D HA 0.462 5.102 4.640 -0.000 0.000 0.247 329 D C -0.121 176.209 176.300 0.050 0.000 1.070 329 D CA -0.317 53.701 54.000 0.030 0.000 0.842 329 D CB 1.645 42.458 40.800 0.022 0.000 1.361 329 D HN 0.036 nan 8.370 nan 0.000 0.484 330 D N -0.038 120.388 120.400 0.044 0.000 3.841 330 D HA -0.192 4.447 4.640 -0.000 0.000 0.276 330 D C -0.797 175.544 176.300 0.069 0.000 2.088 330 D CA 1.317 55.362 54.000 0.076 0.000 1.152 330 D CB -0.415 40.490 40.800 0.175 0.000 0.944 330 D HN 0.521 nan 8.370 nan 0.000 1.144 331 T N -1.819 112.784 114.554 0.082 0.000 2.883 331 T HA 0.666 5.016 4.350 -0.000 0.000 0.301 331 T C -0.482 174.245 174.700 0.046 0.000 1.158 331 T CA -0.951 61.183 62.100 0.056 0.000 1.007 331 T CB 0.954 69.855 68.868 0.055 0.000 1.186 331 T HN 0.437 nan 8.240 nan 0.000 0.499 332 L N 1.965 123.195 121.223 0.013 0.000 2.317 332 L HA 0.666 5.006 4.340 -0.000 0.000 0.281 332 L C -0.636 176.256 176.870 0.037 0.000 1.024 332 L CA -1.306 53.527 54.840 -0.010 0.000 0.810 332 L CB 2.086 44.049 42.059 -0.160 0.000 1.240 332 L HN 0.573 nan 8.230 nan 0.000 0.427 333 V N 4.863 124.792 119.914 0.025 0.000 2.333 333 V HA 0.291 4.411 4.120 -0.000 0.000 0.274 333 V C -1.905 174.203 176.094 0.023 0.000 1.028 333 V CA -1.532 60.717 62.300 -0.085 0.000 0.851 333 V CB 1.021 32.571 31.823 -0.454 0.000 1.000 333 V HN 0.598 nan 8.190 nan 0.000 0.456 334 P HA 0.128 nan 4.420 nan 0.000 0.274 334 P C -0.315 177.021 177.300 0.060 0.000 1.231 334 P CA -0.493 62.662 63.100 0.091 0.000 0.790 334 P CB 0.671 32.357 31.700 -0.023 0.000 0.951 335 F N 4.000 123.909 119.950 -0.068 0.000 2.623 335 F HA -0.025 4.502 4.527 -0.000 0.000 0.383 335 F C 1.291 177.080 175.800 -0.019 0.000 1.077 335 F CA 0.461 58.446 58.000 -0.025 0.000 1.268 335 F CB -0.455 38.522 39.000 -0.038 0.000 1.053 335 F HN 0.301 nan 8.300 nan 0.000 0.571 336 L N 3.719 124.653 121.223 -0.482 0.000 4.291 336 L HA -0.262 4.078 4.340 -0.000 0.000 0.413 336 L C 0.723 177.495 176.870 -0.163 0.000 1.162 336 L CA 0.098 54.718 54.840 -0.367 0.000 0.961 336 L CB -2.458 39.354 42.059 -0.412 0.000 2.095 336 L HN 0.886 nan 8.230 nan 0.000 0.838 337 A N 0.577 123.324 122.820 -0.122 0.000 2.584 337 A HA 0.338 4.658 4.320 -0.000 0.000 0.239 337 A C 1.708 179.255 177.584 -0.062 0.000 1.043 337 A CA 1.413 53.402 52.037 -0.080 0.000 0.756 337 A CB -0.034 18.907 19.000 -0.097 0.000 0.963 337 A HN 1.593 nan 8.150 nan 0.000 0.511 338 G N 1.374 110.151 108.800 -0.038 0.000 2.212 338 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.266 338 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.266 338 G C 0.152 175.036 174.900 -0.027 0.000 0.978 338 G CA 0.597 45.682 45.100 -0.026 0.000 0.632 338 G HN 0.866 nan 8.290 nan 0.000 0.537 339 E N 0.783 120.958 120.200 -0.041 0.000 2.349 339 E HA 0.448 4.798 4.350 -0.000 0.000 0.262 339 E C 0.129 176.713 176.600 -0.027 0.000 1.088 339 E CA -0.012 56.365 56.400 -0.037 0.000 0.899 339 E CB 0.702 30.367 29.700 -0.058 0.000 1.044 339 E HN 0.160 nan 8.360 nan 0.000 0.420 340 T N 1.328 115.868 114.554 -0.022 0.000 2.749 340 T HA 0.332 4.682 4.350 -0.000 0.000 0.295 340 T C 0.257 174.945 174.700 -0.021 0.000 0.936 340 T CA -0.624 61.464 62.100 -0.020 0.000 1.060 340 T CB 0.410 69.265 68.868 -0.021 0.000 0.904 340 T HN 0.300 nan 8.240 nan 0.000 0.500 341 V N 2.265 122.172 119.914 -0.013 0.000 2.850 341 V HA 0.628 4.748 4.120 -0.000 0.000 0.315 341 V C 1.170 177.258 176.094 -0.010 0.000 1.064 341 V CA -1.125 61.176 62.300 0.002 0.000 0.979 341 V CB 1.889 33.730 31.823 0.029 0.000 1.039 341 V HN 0.794 nan 8.190 nan 0.000 0.452 342 R N 1.276 121.775 120.500 -0.002 0.000 2.112 342 R HA 0.223 4.563 4.340 -0.000 0.000 0.216 342 R C -0.253 175.897 176.300 -0.249 0.000 1.080 342 R CA 0.281 56.303 56.100 -0.129 0.000 0.996 342 R CB 0.258 30.492 30.300 -0.110 0.000 0.902 342 R HN 0.731 nan 8.270 nan 0.000 0.449 343 W N -0.060 121.233 121.300 -0.011 0.000 2.702 343 W HA 0.529 5.189 4.660 -0.000 0.000 0.331 343 W C -0.719 175.810 176.519 0.016 0.000 1.049 343 W CA -0.543 56.798 57.345 -0.006 0.000 1.230 343 W CB 2.256 31.703 29.460 -0.022 0.000 1.408 343 W HN -0.162 nan 8.180 nan 0.000 0.492 344 S N 0.626 116.491 115.700 0.276 0.000 2.627 344 S HA 0.563 5.033 4.470 -0.000 0.000 0.283 344 S C -0.983 173.724 174.600 0.178 0.000 1.127 344 S CA -0.795 57.516 58.200 0.185 0.000 0.863 344 S CB 1.584 64.849 63.200 0.108 0.000 1.121 344 S HN 0.133 nan 8.310 nan 0.000 0.479 345 V N 2.707 122.697 119.914 0.127 0.000 2.555 345 V HA 0.232 4.351 4.120 -0.000 0.000 0.286 345 V C 0.761 176.900 176.094 0.076 0.000 1.044 345 V CA -0.042 62.315 62.300 0.095 0.000 1.026 345 V CB 0.781 32.633 31.823 0.048 0.000 0.981 345 V HN 0.744 nan 8.190 nan 0.000 0.480 346 K N 0.000 120.445 120.400 0.075 0.000 2.780 346 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 346 K CA 0.000 56.321 56.287 0.057 0.000 0.838 346 K CB 0.000 32.537 32.500 0.061 0.000 1.064 346 K HN 0.000 nan 8.250 nan 0.000 0.543