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 2q8l_1_A DATA FIRST_RESID 1 DATA SEQUENCE MGFKVKLEKR RNAINTCLCI GLDPDEKDIE NFMKNEKENN YNNIKKNLKE DATA SEQUENCE KYINNVSIKK DILLKAPDNI IREEKSEEFF YFFNHFCFYI INETNKYALT DATA SEQUENCE FKMNFAFYIP YGSVGIDVLK NVFDYLYELN IPTILDMKIN DIGNTVKNYR DATA SEQUENCE KFIFEYLKSD SCTVNIYMGT NMLKDICYDE EKNKYYSAFV LVKTTNPDSA DATA SEQUENCE IFQXXXXXXX KQAYVIMAQE ALNMSSYLNL EQNNEFIGFV VGANSYDEMN DATA SEQUENCE YIRTYFPNCY ILSPGIGXXN GDLHKTLTNG YHKSYEKILI NIGRAITKNP DATA SEQUENCE YPQKAAQMYY DQINAILKQN MES VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.314 176.300 0.023 0.000 1.140 1 M CA 0.000 55.312 55.300 0.020 0.000 0.988 1 M CB 0.000 32.617 32.600 0.029 0.000 1.302 2 G N 0.638 109.470 108.800 0.053 0.000 2.931 2 G HA2 0.121 4.080 3.960 -0.003 0.000 0.675 2 G HA3 0.121 4.080 3.960 -0.003 0.000 0.675 2 G C -0.368 174.611 174.900 0.132 0.000 1.339 2 G CA -0.077 45.060 45.100 0.063 0.000 0.866 2 G HN 1.014 nan 8.290 nan 0.000 0.616 3 F N 1.768 121.687 119.950 -0.051 0.000 2.141 3 F HA -0.155 4.370 4.527 -0.003 0.000 0.300 3 F C 2.528 178.348 175.800 0.032 0.000 1.079 3 F CA 2.499 60.480 58.000 -0.030 0.000 1.264 3 F CB -0.007 38.903 39.000 -0.149 0.000 1.011 3 F HN 0.613 nan 8.300 nan 0.000 0.487 4 K N -0.585 119.832 120.400 0.029 0.000 2.057 4 K HA -0.133 4.186 4.320 -0.003 0.000 0.207 4 K C 2.022 178.618 176.600 -0.007 0.000 1.049 4 K CA 1.706 57.988 56.287 -0.008 0.000 0.931 4 K CB -0.497 32.030 32.500 0.045 0.000 0.714 4 K HN 0.192 nan 8.250 nan 0.000 0.440 5 V N 1.516 121.436 119.914 0.011 0.000 2.453 5 V HA -0.190 3.929 4.120 -0.003 0.000 0.247 5 V C 2.254 178.353 176.094 0.009 0.000 1.048 5 V CA 1.456 63.759 62.300 0.005 0.000 1.049 5 V CB -0.353 31.474 31.823 0.007 0.000 0.672 5 V HN 0.277 nan 8.190 nan 0.000 0.457 6 K N -0.095 120.330 120.400 0.041 0.000 2.057 6 K HA -0.136 4.182 4.320 -0.003 0.000 0.207 6 K C 2.137 178.755 176.600 0.029 0.000 1.049 6 K CA 1.477 57.804 56.287 0.066 0.000 0.931 6 K CB -0.183 32.426 32.500 0.181 0.000 0.714 6 K HN 0.365 nan 8.250 nan 0.000 0.440 7 L N 0.316 121.511 121.223 -0.047 0.000 2.056 7 L HA -0.160 4.178 4.340 -0.003 0.000 0.207 7 L C 2.557 179.391 176.870 -0.060 0.000 1.078 7 L CA 1.274 56.060 54.840 -0.090 0.000 0.749 7 L CB -0.353 41.568 42.059 -0.231 0.000 0.901 7 L HN 0.336 nan 8.230 nan 0.000 0.433 8 E N 0.518 120.683 120.200 -0.058 0.000 2.051 8 E HA -0.234 4.114 4.350 -0.003 0.000 0.192 8 E C 2.152 178.723 176.600 -0.047 0.000 0.991 8 E CA 1.183 57.542 56.400 -0.068 0.000 0.799 8 E CB 0.161 29.829 29.700 -0.053 0.000 0.748 8 E HN 0.325 nan 8.360 nan 0.000 0.449 9 K N 0.202 120.588 120.400 -0.023 0.000 2.009 9 K HA -0.204 4.115 4.320 -0.003 0.000 0.210 9 K C 2.471 179.069 176.600 -0.002 0.000 1.049 9 K CA 1.576 57.857 56.287 -0.011 0.000 0.929 9 K CB -0.259 32.238 32.500 -0.005 0.000 0.714 9 K HN 0.069 nan 8.250 nan 0.000 0.440 10 R N 1.358 121.862 120.500 0.007 0.000 2.115 10 R HA -0.094 4.245 4.340 -0.003 0.000 0.230 10 R C 2.387 178.710 176.300 0.038 0.000 1.111 10 R CA 0.994 57.110 56.100 0.027 0.000 0.976 10 R CB -0.036 30.289 30.300 0.043 0.000 0.870 10 R HN 0.079 nan 8.270 nan 0.000 0.445 11 R N 0.438 120.941 120.500 0.005 0.000 2.073 11 R HA -0.124 4.214 4.340 -0.003 0.000 0.234 11 R C 1.290 177.604 176.300 0.023 0.000 1.134 11 R CA 1.848 57.944 56.100 -0.007 0.000 0.952 11 R CB -0.315 29.881 30.300 -0.174 0.000 0.850 11 R HN 0.280 nan 8.270 nan 0.000 0.433 12 N N 0.518 119.214 118.700 -0.008 0.000 2.364 12 N HA -0.124 4.614 4.740 -0.003 0.000 0.183 12 N C 1.394 176.931 175.510 0.045 0.000 1.022 12 N CA 1.268 54.329 53.050 0.018 0.000 0.883 12 N CB -0.102 38.383 38.487 -0.004 0.000 0.965 12 N HN 0.364 nan 8.380 nan 0.000 0.438 13 A N 0.952 123.800 122.820 0.046 0.000 1.861 13 A HA 0.067 4.385 4.320 -0.003 0.000 0.212 13 A C 1.946 179.581 177.584 0.084 0.000 1.199 13 A CA 0.811 52.878 52.037 0.051 0.000 0.613 13 A CB -0.222 18.798 19.000 0.032 0.000 0.846 13 A HN 0.367 nan 8.150 nan 0.000 0.446 14 I N -4.702 115.940 120.570 0.120 0.000 4.082 14 I HA 0.280 4.449 4.170 -0.003 0.000 0.337 14 I C -0.373 175.916 176.117 0.287 0.000 1.352 14 I CA 0.140 61.555 61.300 0.192 0.000 1.097 14 I CB -0.567 37.535 38.000 0.169 0.000 1.048 14 I HN 0.322 nan 8.210 nan 0.000 0.393 15 N N 2.042 120.885 118.700 0.239 0.000 2.699 15 N HA -0.198 4.540 4.740 -0.003 0.000 0.256 15 N C -0.015 175.611 175.510 0.194 0.000 0.993 15 N CA 1.038 54.258 53.050 0.283 0.000 0.759 15 N CB -0.904 37.703 38.487 0.201 0.000 0.906 15 N HN 0.666 nan 8.380 nan 0.000 0.541 16 T N -1.579 113.139 114.554 0.273 0.000 2.812 16 T HA 0.587 4.935 4.350 -0.003 0.000 0.294 16 T C 0.064 174.926 174.700 0.270 0.000 1.159 16 T CA -0.225 61.945 62.100 0.116 0.000 1.008 16 T CB 1.076 69.974 68.868 0.050 0.000 1.289 16 T HN 0.372 nan 8.240 nan 0.000 0.514 17 C N 2.075 121.477 119.300 0.169 0.000 3.240 17 C HA 0.637 5.095 4.460 -0.003 0.000 0.271 17 C C 0.185 175.232 174.990 0.095 0.000 1.534 17 C CA -0.817 58.306 59.018 0.175 0.000 1.796 17 C CB -1.817 26.055 27.740 0.220 0.000 2.892 17 C HN 0.670 nan 8.230 nan 0.000 0.566 18 L N 2.390 123.665 121.223 0.085 0.000 2.513 18 L HA 0.374 4.712 4.340 -0.003 0.000 0.272 18 L C 0.075 176.943 176.870 -0.004 0.000 1.187 18 L CA 0.146 55.016 54.840 0.049 0.000 0.895 18 L CB 0.121 42.244 42.059 0.107 0.000 1.147 18 L HN 0.651 nan 8.230 nan 0.000 0.483 19 C N 7.161 126.428 119.300 -0.055 0.000 2.345 19 C HA 0.596 5.054 4.460 -0.003 0.000 0.323 19 C C -0.017 174.860 174.990 -0.188 0.000 1.276 19 C CA -0.986 57.968 59.018 -0.106 0.000 1.543 19 C CB -0.446 27.263 27.740 -0.050 0.000 2.211 19 C HN 0.753 nan 8.230 nan 0.000 0.493 20 I N 5.700 126.053 120.570 -0.362 0.000 2.321 20 I HA 0.383 4.552 4.170 -0.003 0.000 0.291 20 I C 1.085 177.097 176.117 -0.174 0.000 0.998 20 I CA 0.073 61.155 61.300 -0.362 0.000 1.227 20 I CB 1.365 39.002 38.000 -0.605 0.000 1.368 20 I HN 0.881 nan 8.210 nan 0.000 0.466 21 G N 6.723 115.481 108.800 -0.071 0.000 2.349 21 G HA2 0.403 4.361 3.960 -0.003 0.000 0.281 21 G HA3 0.403 4.361 3.960 -0.003 0.000 0.281 21 G C -0.713 174.226 174.900 0.066 0.000 1.182 21 G CA -0.318 44.788 45.100 0.009 0.000 0.899 21 G HN 0.401 nan 8.290 nan 0.000 0.455 22 L N 2.859 124.170 121.223 0.148 0.000 2.360 22 L HA 0.443 4.781 4.340 -0.003 0.000 0.265 22 L C -0.842 176.099 176.870 0.118 0.000 1.066 22 L CA -0.945 53.995 54.840 0.166 0.000 0.929 22 L CB 0.868 43.063 42.059 0.226 0.000 1.306 22 L HN 0.298 nan 8.230 nan 0.000 0.434 23 D N 5.816 126.145 120.400 -0.119 0.000 2.551 23 D HA 0.303 4.942 4.640 -0.003 0.000 0.294 23 D C -2.507 173.451 176.300 -0.569 0.000 1.201 23 D CA -1.151 52.479 54.000 -0.617 0.000 0.941 23 D CB 0.882 40.980 40.800 -1.171 0.000 0.995 23 D HN 0.340 nan 8.370 nan 0.000 0.502 24 P HA 0.130 nan 4.420 nan 0.000 0.282 24 P C -0.349 176.893 177.300 -0.096 0.000 1.274 24 P CA -0.333 62.715 63.100 -0.086 0.000 0.770 24 P CB 1.366 33.106 31.700 0.067 0.000 0.867 25 D N 0.908 121.271 120.400 -0.061 0.000 2.440 25 D HA 0.129 4.767 4.640 -0.003 0.000 0.258 25 D C 1.059 177.312 176.300 -0.080 0.000 1.092 25 D CA -0.763 53.280 54.000 0.071 0.000 1.016 25 D CB 0.636 41.545 40.800 0.180 0.000 1.141 25 D HN 0.264 nan 8.370 nan 0.000 0.552 26 E N -0.632 119.580 120.200 0.019 0.000 2.097 26 E HA -0.209 4.139 4.350 -0.003 0.000 0.196 26 E C 1.573 178.129 176.600 -0.075 0.000 1.000 26 E CA 1.185 57.584 56.400 -0.003 0.000 0.804 26 E CB 0.082 29.826 29.700 0.074 0.000 0.740 26 E HN 0.389 nan 8.360 nan 0.000 0.454 27 K N 0.458 120.820 120.400 -0.063 0.000 2.211 27 K HA -0.132 4.187 4.320 -0.003 0.000 0.203 27 K C 1.503 178.022 176.600 -0.134 0.000 1.050 27 K CA 0.965 57.207 56.287 -0.075 0.000 0.945 27 K CB 0.013 32.490 32.500 -0.039 0.000 0.732 27 K HN 0.151 nan 8.250 nan 0.000 0.451 28 D N 1.136 121.396 120.400 -0.233 0.000 2.123 28 D HA -0.064 4.574 4.640 -0.003 0.000 0.200 28 D C 1.983 177.921 176.300 -0.604 0.000 0.976 28 D CA 0.956 54.684 54.000 -0.453 0.000 0.831 28 D CB -0.098 40.287 40.800 -0.692 0.000 0.974 28 D HN 0.191 nan 8.370 nan 0.000 0.469 29 I N 0.968 121.233 120.570 -0.508 0.000 2.353 29 I HA -0.162 4.006 4.170 -0.003 0.000 0.248 29 I C 2.218 178.271 176.117 -0.107 0.000 1.119 29 I CA 0.934 62.021 61.300 -0.356 0.000 1.417 29 I CB -0.125 37.611 38.000 -0.440 0.000 1.078 29 I HN -0.099 nan 8.210 nan 0.000 0.421 30 E N 0.791 120.925 120.200 -0.111 0.000 2.028 30 E HA -0.217 4.131 4.350 -0.003 0.000 0.190 30 E C 1.853 178.412 176.600 -0.069 0.000 0.984 30 E CA 1.288 57.639 56.400 -0.082 0.000 0.800 30 E CB -0.169 29.488 29.700 -0.071 0.000 0.758 30 E HN 0.355 nan 8.360 nan 0.000 0.448 31 N N 0.148 118.814 118.700 -0.057 0.000 2.205 31 N HA -0.208 4.530 4.740 -0.003 0.000 0.186 31 N C 1.505 177.045 175.510 0.051 0.000 1.015 31 N CA 0.907 53.945 53.050 -0.019 0.000 0.862 31 N CB -0.126 38.355 38.487 -0.011 0.000 0.986 31 N HN 0.076 nan 8.380 nan 0.000 0.429 32 F N 0.833 120.738 119.950 -0.074 0.000 2.084 32 F HA -0.025 4.500 4.527 -0.003 0.000 0.296 32 F C 2.350 178.185 175.800 0.057 0.000 1.111 32 F CA 1.469 59.496 58.000 0.045 0.000 1.224 32 F CB -0.658 38.450 39.000 0.179 0.000 0.991 32 F HN 0.098 nan 8.300 nan 0.000 0.471 33 M N 0.014 119.619 119.600 0.009 0.000 2.144 33 M HA -0.269 4.209 4.480 -0.003 0.000 0.260 33 M C 2.148 178.280 176.300 -0.280 0.000 1.067 33 M CA 2.046 57.180 55.300 -0.277 0.000 1.095 33 M CB -0.212 32.029 32.600 -0.598 0.000 1.365 33 M HN 0.155 nan 8.290 nan 0.000 0.406 34 K N 1.021 121.303 120.400 -0.196 0.000 1.984 34 K HA -0.132 4.186 4.320 -0.003 0.000 0.209 34 K C 1.052 177.541 176.600 -0.186 0.000 1.046 34 K CA 2.263 58.449 56.287 -0.169 0.000 0.934 34 K CB -0.318 32.113 32.500 -0.114 0.000 0.717 34 K HN 0.658 nan 8.250 nan 0.000 0.438 35 N N -0.248 118.349 118.700 -0.171 0.000 2.449 35 N HA -0.022 4.716 4.740 -0.003 0.000 0.191 35 N C 0.844 176.187 175.510 -0.279 0.000 1.161 35 N CA 0.224 53.166 53.050 -0.181 0.000 0.863 35 N CB 0.383 38.804 38.487 -0.109 0.000 0.980 35 N HN 0.173 nan 8.380 nan 0.000 0.458 36 E N 0.974 120.939 120.200 -0.392 0.000 2.385 36 E HA 0.038 4.387 4.350 -0.003 0.000 0.194 36 E C 1.259 177.379 176.600 -0.799 0.000 1.013 36 E CA 0.589 56.678 56.400 -0.519 0.000 0.866 36 E CB 0.238 29.626 29.700 -0.520 0.000 0.832 36 E HN 0.207 nan 8.360 nan 0.000 0.500 37 K N 0.232 120.285 120.400 -0.579 0.000 2.098 37 K HA 0.005 4.323 4.320 -0.003 0.000 0.203 37 K C 1.465 177.850 176.600 -0.357 0.000 1.051 37 K CA 0.854 56.812 56.287 -0.549 0.000 0.957 37 K CB -0.050 32.288 32.500 -0.271 0.000 0.738 37 K HN 0.227 nan 8.250 nan 0.000 0.447 38 E N 0.865 120.912 120.200 -0.254 0.000 2.511 38 E HA -0.051 4.297 4.350 -0.003 0.000 0.196 38 E C 0.797 177.307 176.600 -0.151 0.000 1.066 38 E CA 0.342 56.645 56.400 -0.163 0.000 0.871 38 E CB -0.057 29.571 29.700 -0.120 0.000 0.863 38 E HN 0.242 nan 8.360 nan 0.000 0.520 39 N N 0.587 119.158 118.700 -0.215 0.000 2.220 39 N HA 0.013 4.751 4.740 -0.003 0.000 0.195 39 N C -0.240 175.187 175.510 -0.137 0.000 1.123 39 N CA -0.029 52.926 53.050 -0.157 0.000 0.874 39 N CB 0.370 38.754 38.487 -0.172 0.000 0.995 39 N HN 0.041 nan 8.380 nan 0.000 0.498 40 N N 0.907 119.482 118.700 -0.209 0.000 2.714 40 N HA -0.282 4.456 4.740 -0.003 0.000 0.252 40 N C -1.092 174.425 175.510 0.012 0.000 1.014 40 N CA 0.427 53.411 53.050 -0.111 0.000 0.735 40 N CB -0.891 37.600 38.487 0.007 0.000 0.924 40 N HN 0.348 nan 8.380 nan 0.000 0.540 41 Y N -2.419 117.854 120.300 -0.045 0.000 3.389 41 Y HA -0.292 4.256 4.550 -0.003 0.000 0.213 41 Y C 1.573 177.444 175.900 -0.049 0.000 1.272 41 Y CA 0.974 59.034 58.100 -0.065 0.000 1.444 41 Y CB -2.380 36.053 38.460 -0.044 0.000 1.445 41 Y HN 0.479 nan 8.280 nan 0.000 0.583 42 N N 1.034 119.750 118.700 0.026 0.000 2.104 42 N HA -0.201 4.537 4.740 -0.003 0.000 0.190 42 N C 1.128 176.687 175.510 0.081 0.000 1.024 42 N CA 2.276 55.357 53.050 0.051 0.000 0.853 42 N CB -0.112 38.394 38.487 0.030 0.000 1.008 42 N HN 0.805 nan 8.380 nan 0.000 0.424 43 N N -0.068 118.667 118.700 0.059 0.000 2.290 43 N HA 0.128 4.866 4.740 -0.003 0.000 0.179 43 N C 1.935 177.561 175.510 0.193 0.000 1.016 43 N CA 0.576 53.708 53.050 0.136 0.000 0.871 43 N CB 0.171 38.670 38.487 0.021 0.000 0.987 43 N HN 0.208 nan 8.380 nan 0.000 0.431 44 I N 1.090 121.742 120.570 0.136 0.000 2.315 44 I HA -0.227 3.942 4.170 -0.003 0.000 0.248 44 I C 1.964 178.123 176.117 0.070 0.000 1.117 44 I CA 1.040 62.385 61.300 0.075 0.000 1.404 44 I CB -0.076 37.843 38.000 -0.135 0.000 1.071 44 I HN 0.070 nan 8.210 nan 0.000 0.419 45 K N 1.332 121.782 120.400 0.083 0.000 2.015 45 K HA -0.227 4.091 4.320 -0.003 0.000 0.216 45 K C 2.027 178.686 176.600 0.097 0.000 1.052 45 K CA 1.782 58.117 56.287 0.080 0.000 0.937 45 K CB -0.146 32.402 32.500 0.081 0.000 0.719 45 K HN 0.218 nan 8.250 nan 0.000 0.446 46 K N 0.290 120.763 120.400 0.122 0.000 2.063 46 K HA -0.148 4.170 4.320 -0.003 0.000 0.208 46 K C 1.879 178.563 176.600 0.141 0.000 1.048 46 K CA 1.919 58.282 56.287 0.127 0.000 0.928 46 K CB -0.376 32.215 32.500 0.151 0.000 0.713 46 K HN 0.259 nan 8.250 nan 0.000 0.442 47 N N 1.028 119.843 118.700 0.192 0.000 2.137 47 N HA -0.172 4.566 4.740 -0.003 0.000 0.190 47 N C 1.587 177.179 175.510 0.137 0.000 1.017 47 N CA 0.766 53.934 53.050 0.197 0.000 0.859 47 N CB -0.127 38.571 38.487 0.351 0.000 1.002 47 N HN 0.091 nan 8.380 nan 0.000 0.428 48 L N 0.534 121.842 121.223 0.142 0.000 2.552 48 L HA 0.002 4.340 4.340 -0.003 0.000 0.227 48 L C 1.392 178.290 176.870 0.048 0.000 1.146 48 L CA 0.678 55.581 54.840 0.105 0.000 0.858 48 L CB 0.071 42.187 42.059 0.094 0.000 0.969 48 L HN 0.133 nan 8.230 nan 0.000 0.451 49 K N -0.011 120.414 120.400 0.041 0.000 2.372 49 K HA 0.158 4.477 4.320 -0.003 0.000 0.200 49 K C -0.226 176.347 176.600 -0.045 0.000 1.022 49 K CA 0.118 56.408 56.287 0.006 0.000 1.125 49 K CB 0.629 33.143 32.500 0.022 0.000 0.855 49 K HN 0.221 nan 8.250 nan 0.000 0.524 50 E N 0.887 121.050 120.200 -0.063 0.000 2.179 50 E HA 0.138 4.486 4.350 -0.003 0.000 0.275 50 E C 0.359 176.737 176.600 -0.371 0.000 0.945 50 E CA -0.350 55.929 56.400 -0.201 0.000 0.792 50 E CB 1.751 31.437 29.700 -0.023 0.000 1.125 50 E HN -0.170 nan 8.360 nan 0.000 0.397 51 K N 1.146 121.148 120.400 -0.663 0.000 2.128 51 K HA -0.271 4.048 4.320 -0.003 0.000 0.220 51 K C 1.612 177.996 176.600 -0.360 0.000 1.049 51 K CA 2.510 58.440 56.287 -0.595 0.000 0.948 51 K CB -0.514 31.442 32.500 -0.905 0.000 0.742 51 K HN 0.534 nan 8.250 nan 0.000 0.465 52 Y N -0.648 119.605 120.300 -0.079 0.000 2.503 52 Y HA 0.235 4.784 4.550 -0.003 0.000 0.278 52 Y C 1.884 177.756 175.900 -0.046 0.000 1.111 52 Y CA -0.130 57.895 58.100 -0.125 0.000 1.270 52 Y CB -0.346 37.908 38.460 -0.343 0.000 1.063 52 Y HN -0.053 nan 8.280 nan 0.000 0.548 53 I N 1.254 121.884 120.570 0.101 0.000 2.300 53 I HA -0.371 3.797 4.170 -0.003 0.000 0.252 53 I C 1.146 177.256 176.117 -0.012 0.000 1.119 53 I CA 1.522 62.775 61.300 -0.079 0.000 1.384 53 I CB -0.425 37.477 38.000 -0.164 0.000 1.062 53 I HN 0.437 nan 8.210 nan 0.000 0.426 54 N N 1.022 119.725 118.700 0.005 0.000 2.609 54 N HA -0.098 4.640 4.740 -0.003 0.000 0.190 54 N C 1.044 176.574 175.510 0.033 0.000 1.157 54 N CA 0.736 53.795 53.050 0.016 0.000 0.918 54 N CB -0.252 38.233 38.487 -0.004 0.000 0.978 54 N HN 0.584 nan 8.380 nan 0.000 0.448 55 N N 0.409 119.139 118.700 0.050 0.000 2.197 55 N HA 0.020 4.758 4.740 -0.003 0.000 0.201 55 N C 0.177 175.723 175.510 0.061 0.000 1.148 55 N CA -0.036 53.047 53.050 0.055 0.000 0.883 55 N CB 1.596 40.123 38.487 0.065 0.000 1.012 55 N HN 0.013 nan 8.380 nan 0.000 0.507 56 V N 0.966 120.927 119.914 0.078 0.000 2.715 56 V HA 0.171 4.290 4.120 -0.003 0.000 0.299 56 V C 1.171 177.314 176.094 0.082 0.000 1.054 56 V CA -0.131 62.228 62.300 0.097 0.000 1.077 56 V CB 1.413 33.330 31.823 0.158 0.000 0.972 56 V HN 0.142 nan 8.190 nan 0.000 0.484 57 S N 3.271 119.009 115.700 0.063 0.000 2.568 57 S HA 0.460 4.929 4.470 -0.003 0.000 0.232 57 S C 0.086 174.734 174.600 0.079 0.000 0.975 57 S CA -0.284 57.946 58.200 0.050 0.000 0.949 57 S CB -0.596 62.605 63.200 0.002 0.000 0.829 57 S HN 0.688 nan 8.310 nan 0.000 0.479 58 I N 1.911 122.559 120.570 0.130 0.000 2.439 58 I HA 0.379 4.547 4.170 -0.003 0.000 0.285 58 I C -0.408 175.845 176.117 0.226 0.000 1.021 58 I CA -0.873 60.526 61.300 0.166 0.000 1.091 58 I CB 1.672 39.798 38.000 0.210 0.000 1.242 58 I HN 0.076 nan 8.210 nan 0.000 0.439 59 K N 4.040 124.512 120.400 0.120 0.000 3.148 59 K HA -0.268 4.050 4.320 -0.003 0.000 0.267 59 K C 1.195 177.912 176.600 0.194 0.000 0.996 59 K CA 0.711 57.042 56.287 0.075 0.000 0.737 59 K CB -0.875 31.507 32.500 -0.198 0.000 1.308 59 K HN 0.698 nan 8.250 nan 0.000 0.470 60 K N 1.393 121.890 120.400 0.162 0.000 2.057 60 K HA -0.202 4.116 4.320 -0.003 0.000 0.207 60 K C 1.003 177.696 176.600 0.155 0.000 1.049 60 K CA 2.340 58.724 56.287 0.162 0.000 0.931 60 K CB 0.066 32.632 32.500 0.110 0.000 0.714 60 K HN 0.276 nan 8.250 nan 0.000 0.440 61 D N 0.949 121.419 120.400 0.115 0.000 2.149 61 D HA -0.229 4.410 4.640 -0.003 0.000 0.194 61 D C 1.807 178.187 176.300 0.133 0.000 1.001 61 D CA 1.800 55.859 54.000 0.098 0.000 0.849 61 D CB -0.292 40.546 40.800 0.063 0.000 0.939 61 D HN 0.332 nan 8.370 nan 0.000 0.449 62 I N -0.163 120.506 120.570 0.165 0.000 2.315 62 I HA -0.175 3.994 4.170 -0.003 0.000 0.248 62 I C 2.139 178.502 176.117 0.409 0.000 1.117 62 I CA 0.732 62.169 61.300 0.228 0.000 1.404 62 I CB -0.095 38.023 38.000 0.196 0.000 1.071 62 I HN 0.002 nan 8.210 nan 0.000 0.419 63 L N -0.746 120.726 121.223 0.415 0.000 2.109 63 L HA -0.155 4.183 4.340 -0.003 0.000 0.207 63 L C 2.239 179.368 176.870 0.432 0.000 1.086 63 L CA 0.611 55.711 54.840 0.433 0.000 0.760 63 L CB -0.399 41.817 42.059 0.261 0.000 0.910 63 L HN 0.200 nan 8.230 nan 0.000 0.437 64 L N -0.135 121.254 121.223 0.276 0.000 2.217 64 L HA -0.027 4.311 4.340 -0.003 0.000 0.211 64 L C 1.213 178.185 176.870 0.169 0.000 1.107 64 L CA 1.127 56.084 54.840 0.194 0.000 0.783 64 L CB -0.749 41.382 42.059 0.120 0.000 0.919 64 L HN 0.111 nan 8.230 nan 0.000 0.442 65 K N -0.122 120.381 120.400 0.171 0.000 2.380 65 K HA 0.248 4.567 4.320 -0.003 0.000 0.267 65 K C 0.411 177.033 176.600 0.036 0.000 0.990 65 K CA -0.022 56.308 56.287 0.070 0.000 0.946 65 K CB 0.386 32.896 32.500 0.016 0.000 0.937 65 K HN 0.136 nan 8.250 nan 0.000 0.491 66 A N 3.484 126.275 122.820 -0.048 0.000 2.462 66 A HA 0.119 4.437 4.320 -0.003 0.000 0.243 66 A C -1.383 176.033 177.584 -0.280 0.000 1.076 66 A CA -1.127 50.839 52.037 -0.118 0.000 0.773 66 A CB -0.066 18.872 19.000 -0.103 0.000 1.010 66 A HN 0.546 nan 8.150 nan 0.000 0.493 67 P HA -0.188 nan 4.420 nan 0.000 0.217 67 P C 0.357 177.319 177.300 -0.563 0.000 1.150 67 P CA 1.762 64.441 63.100 -0.703 0.000 0.832 67 P CB -0.141 30.865 31.700 -1.157 0.000 0.787 68 D N 1.080 121.210 120.400 -0.450 0.000 2.144 68 D HA -0.209 4.429 4.640 -0.003 0.000 0.199 68 D C 1.421 177.641 176.300 -0.134 0.000 0.984 68 D CA 1.515 55.391 54.000 -0.207 0.000 0.834 68 D CB -1.666 39.073 40.800 -0.101 0.000 0.955 68 D HN 0.350 nan 8.370 nan 0.000 0.465 69 N N -0.029 118.581 118.700 -0.151 0.000 2.412 69 N HA -0.038 4.701 4.740 -0.003 0.000 0.184 69 N C 1.325 176.754 175.510 -0.136 0.000 1.101 69 N CA 0.152 53.137 53.050 -0.109 0.000 0.881 69 N CB -0.018 38.423 38.487 -0.076 0.000 0.969 69 N HN 0.099 nan 8.380 nan 0.000 0.459 70 I N 0.533 120.959 120.570 -0.239 0.000 2.233 70 I HA -0.103 4.065 4.170 -0.003 0.000 0.243 70 I C 1.843 177.881 176.117 -0.132 0.000 1.093 70 I CA 0.596 61.725 61.300 -0.284 0.000 1.380 70 I CB -0.658 36.904 38.000 -0.730 0.000 1.067 70 I HN 0.127 nan 8.210 nan 0.000 0.413 71 I N 1.225 121.746 120.570 -0.082 0.000 2.145 71 I HA -0.333 3.835 4.170 -0.003 0.000 0.244 71 I C 2.749 178.873 176.117 0.012 0.000 1.075 71 I CA 1.925 63.241 61.300 0.026 0.000 1.332 71 I CB -0.330 37.710 38.000 0.067 0.000 1.033 71 I HN 0.306 nan 8.210 nan 0.000 0.410 72 R N -0.665 119.829 120.500 -0.011 0.000 2.254 72 R HA 0.182 4.520 4.340 -0.003 0.000 0.193 72 R C 1.591 177.885 176.300 -0.010 0.000 0.929 72 R CA 0.402 56.499 56.100 -0.005 0.000 1.038 72 R CB -0.354 29.944 30.300 -0.004 0.000 1.009 72 R HN 0.276 nan 8.270 nan 0.000 0.512 73 E N 0.802 120.988 120.200 -0.023 0.000 2.474 73 E HA 0.086 4.434 4.350 -0.003 0.000 0.195 73 E C -0.563 176.029 176.600 -0.014 0.000 1.039 73 E CA 0.195 56.583 56.400 -0.020 0.000 0.881 73 E CB 0.688 30.372 29.700 -0.027 0.000 0.970 73 E HN 0.290 nan 8.360 nan 0.000 0.486 74 E N 0.476 120.670 120.200 -0.011 0.000 3.011 74 E HA 0.019 4.367 4.350 -0.003 0.000 0.315 74 E C 0.134 176.758 176.600 0.040 0.000 1.176 74 E CA -0.047 56.359 56.400 0.010 0.000 0.819 74 E CB 0.646 30.349 29.700 0.005 0.000 1.508 74 E HN 0.065 nan 8.360 nan 0.000 0.381 75 K N -0.495 119.931 120.400 0.043 0.000 2.288 75 K HA -0.068 4.251 4.320 -0.003 0.000 0.201 75 K C 1.580 178.234 176.600 0.089 0.000 1.048 75 K CA 1.515 57.839 56.287 0.063 0.000 0.956 75 K CB 0.163 32.688 32.500 0.040 0.000 0.746 75 K HN 0.173 nan 8.250 nan 0.000 0.461 76 S N 0.067 115.814 115.700 0.078 0.000 2.603 76 S HA 0.075 4.543 4.470 -0.003 0.000 0.220 76 S C 0.876 175.558 174.600 0.137 0.000 0.967 76 S CA -0.097 58.157 58.200 0.089 0.000 0.920 76 S CB 0.018 63.251 63.200 0.054 0.000 0.773 76 S HN 0.328 nan 8.310 nan 0.000 0.529 77 E N 0.485 120.787 120.200 0.168 0.000 2.601 77 E HA 0.153 4.501 4.350 -0.003 0.000 0.219 77 E C 1.169 178.008 176.600 0.399 0.000 0.964 77 E CA -0.039 56.511 56.400 0.250 0.000 1.050 77 E CB 0.186 29.982 29.700 0.159 0.000 1.068 77 E HN 0.747 nan 8.360 nan 0.000 0.496 78 E N 0.555 120.965 120.200 0.351 0.000 2.051 78 E HA -0.181 4.167 4.350 -0.003 0.000 0.192 78 E C 1.684 178.660 176.600 0.627 0.000 0.991 78 E CA 0.894 57.571 56.400 0.462 0.000 0.799 78 E CB -0.031 29.849 29.700 0.300 0.000 0.748 78 E HN 0.134 nan 8.360 nan 0.000 0.449 79 F N 0.629 120.777 119.950 0.330 0.000 2.075 79 F HA -0.201 4.324 4.527 -0.003 0.000 0.297 79 F C 2.008 178.039 175.800 0.386 0.000 1.113 79 F CA 1.805 59.967 58.000 0.269 0.000 1.218 79 F CB -0.745 38.316 39.000 0.102 0.000 0.984 79 F HN 0.131 nan 8.300 nan 0.000 0.472 80 F N -0.027 120.079 119.950 0.260 0.000 2.063 80 F HA -0.356 4.169 4.527 -0.003 0.000 0.298 80 F C 2.387 178.270 175.800 0.138 0.000 1.109 80 F CA 2.439 60.528 58.000 0.149 0.000 1.212 80 F CB -1.264 37.859 39.000 0.205 0.000 0.973 80 F HN 0.205 nan 8.300 nan 0.000 0.480 81 Y N -0.280 120.206 120.300 0.310 0.000 2.097 81 Y HA -0.279 4.269 4.550 -0.003 0.000 0.282 81 Y C 2.069 177.981 175.900 0.020 0.000 1.152 81 Y CA 2.256 60.451 58.100 0.159 0.000 1.136 81 Y CB -0.900 37.666 38.460 0.178 0.000 0.975 81 Y HN 0.109 nan 8.280 nan 0.000 0.498 82 F N -1.230 118.865 119.950 0.241 0.000 2.325 82 F HA -0.126 4.400 4.527 -0.002 0.000 0.299 82 F C 2.329 178.188 175.800 0.097 0.000 1.090 82 F CA 1.262 59.397 58.000 0.226 0.000 1.392 82 F CB -0.707 38.456 39.000 0.271 0.000 1.053 82 F HN 0.137 nan 8.300 nan 0.000 0.521 83 F N 0.792 120.604 119.950 -0.230 0.000 2.051 83 F HA -0.277 4.249 4.527 -0.002 0.000 0.296 83 F C 2.362 177.917 175.800 -0.407 0.000 1.122 83 F CA 1.559 59.303 58.000 -0.426 0.000 1.201 83 F CB -0.426 38.114 39.000 -0.768 0.000 0.978 83 F HN -0.086 nan 8.300 nan 0.000 0.472 84 N N -0.811 117.602 118.700 -0.478 0.000 2.061 84 N HA -0.264 4.474 4.740 -0.003 0.000 0.193 84 N C 1.822 176.705 175.510 -1.045 0.000 1.030 84 N CA 1.309 53.812 53.050 -0.912 0.000 0.856 84 N CB -0.177 37.664 38.487 -1.076 0.000 1.023 84 N HN 0.297 nan 8.380 nan 0.000 0.424 85 H N -0.995 117.721 119.070 -0.589 0.000 2.423 85 H HA -0.120 4.434 4.556 -0.003 0.000 0.297 85 H C 1.765 176.915 175.328 -0.297 0.000 1.075 85 H CA 0.982 56.828 56.048 -0.338 0.000 1.342 85 H CB -0.231 29.366 29.762 -0.273 0.000 1.395 85 H HN 0.322 nan 8.280 nan 0.000 0.530 86 F N 0.923 120.598 119.950 -0.457 0.000 2.134 86 F HA -0.234 4.292 4.527 -0.002 0.000 0.299 86 F C 2.424 177.987 175.800 -0.396 0.000 1.097 86 F CA 1.134 58.615 58.000 -0.865 0.000 1.264 86 F CB -0.565 38.032 39.000 -0.672 0.000 1.001 86 F HN 0.079 nan 8.300 nan 0.000 0.479 87 C N 0.130 119.199 119.300 -0.385 0.000 2.446 87 C HA -0.126 4.332 4.460 -0.003 0.000 0.277 87 C C 2.630 177.367 174.990 -0.420 0.000 1.275 87 C CA 0.480 59.255 59.018 -0.406 0.000 1.727 87 C CB -1.624 25.921 27.740 -0.326 0.000 2.010 87 C HN 0.465 nan 8.230 nan 0.000 0.486 88 F N 0.547 120.228 119.950 -0.448 0.000 2.102 88 F HA -0.111 4.414 4.527 -0.003 0.000 0.298 88 F C 2.350 177.979 175.800 -0.284 0.000 1.105 88 F CA 1.288 58.965 58.000 -0.538 0.000 1.239 88 F CB -1.879 36.704 39.000 -0.696 0.000 0.991 88 F HN 0.303 nan 8.300 nan 0.000 0.474 89 Y N 0.974 121.176 120.300 -0.163 0.000 2.114 89 Y HA -0.265 4.283 4.550 -0.003 0.000 0.282 89 Y C 2.183 177.961 175.900 -0.205 0.000 1.165 89 Y CA 1.471 59.478 58.100 -0.154 0.000 1.148 89 Y CB -0.607 37.703 38.460 -0.250 0.000 0.972 89 Y HN -0.039 nan 8.280 nan 0.000 0.504 90 I N 0.280 120.454 120.570 -0.660 0.000 2.286 90 I HA -0.258 3.910 4.170 -0.003 0.000 0.245 90 I C 2.561 178.529 176.117 -0.249 0.000 1.104 90 I CA 1.278 62.218 61.300 -0.600 0.000 1.397 90 I CB -1.259 36.407 38.000 -0.557 0.000 1.072 90 I HN 0.341 nan 8.210 nan 0.000 0.417 91 I N 1.039 121.469 120.570 -0.233 0.000 2.179 91 I HA -0.316 3.852 4.170 -0.003 0.000 0.242 91 I C 2.264 178.379 176.117 -0.004 0.000 1.088 91 I CA 1.237 62.414 61.300 -0.206 0.000 1.357 91 I CB -0.503 37.350 38.000 -0.244 0.000 1.051 91 I HN 0.255 nan 8.210 nan 0.000 0.409 92 N N 0.692 119.418 118.700 0.044 0.000 2.104 92 N HA -0.181 4.558 4.740 -0.003 0.000 0.190 92 N C 1.760 177.299 175.510 0.049 0.000 1.024 92 N CA 1.237 54.344 53.050 0.095 0.000 0.853 92 N CB -0.330 38.246 38.487 0.149 0.000 1.008 92 N HN 0.357 nan 8.380 nan 0.000 0.424 93 E N -0.250 119.933 120.200 -0.028 0.000 2.106 93 E HA -0.073 4.275 4.350 -0.003 0.000 0.192 93 E C 1.688 178.330 176.600 0.070 0.000 0.984 93 E CA 1.426 57.817 56.400 -0.014 0.000 0.806 93 E CB -0.191 29.414 29.700 -0.158 0.000 0.750 93 E HN 0.622 nan 8.360 nan 0.000 0.458 94 T N -1.960 112.661 114.554 0.112 0.000 2.985 94 T HA -0.033 4.315 4.350 -0.003 0.000 0.254 94 T C 1.341 176.191 174.700 0.250 0.000 1.021 94 T CA 0.391 62.627 62.100 0.227 0.000 0.957 94 T CB -0.343 68.652 68.868 0.212 0.000 1.047 94 T HN 0.108 nan 8.240 nan 0.000 0.511 95 N N 2.992 121.842 118.700 0.251 0.000 2.364 95 N HA -0.188 4.550 4.740 -0.003 0.000 0.183 95 N C 1.746 177.298 175.510 0.069 0.000 1.022 95 N CA 1.156 54.387 53.050 0.301 0.000 0.883 95 N CB -0.473 38.155 38.487 0.235 0.000 0.965 95 N HN 0.577 nan 8.380 nan 0.000 0.438 96 K N -0.264 120.064 120.400 -0.121 0.000 2.283 96 K HA -0.173 4.145 4.320 -0.003 0.000 0.202 96 K C 0.574 176.921 176.600 -0.422 0.000 1.048 96 K CA 0.982 57.072 56.287 -0.329 0.000 0.948 96 K CB -0.351 31.824 32.500 -0.541 0.000 0.742 96 K HN 0.441 nan 8.250 nan 0.000 0.458 97 Y N 0.962 121.192 120.300 -0.116 0.000 2.462 97 Y HA 0.320 4.869 4.550 -0.003 0.000 0.261 97 Y C 0.902 176.852 175.900 0.084 0.000 1.146 97 Y CA -0.398 57.620 58.100 -0.137 0.000 1.283 97 Y CB 0.703 39.082 38.460 -0.136 0.000 1.090 97 Y HN 0.085 nan 8.280 nan 0.000 0.526 98 A N 0.946 123.831 122.820 0.108 0.000 2.260 98 A HA 0.292 4.610 4.320 -0.003 0.000 0.308 98 A C 0.915 178.524 177.584 0.041 0.000 1.254 98 A CA -0.461 51.558 52.037 -0.030 0.000 0.874 98 A CB 0.502 19.262 19.000 -0.402 0.000 1.153 98 A HN 0.521 nan 8.150 nan 0.000 0.527 99 L N 2.276 123.542 121.223 0.071 0.000 2.056 99 L HA -0.003 4.336 4.340 -0.003 0.000 0.207 99 L C 1.182 178.110 176.870 0.097 0.000 1.078 99 L CA 2.102 56.999 54.840 0.096 0.000 0.749 99 L CB 0.021 42.147 42.059 0.111 0.000 0.901 99 L HN 0.922 nan 8.230 nan 0.000 0.433 100 T N -4.772 109.812 114.554 0.050 0.000 2.864 100 T HA 0.411 4.760 4.350 -0.003 0.000 0.299 100 T C -0.960 173.709 174.700 -0.052 0.000 1.166 100 T CA -0.672 61.493 62.100 0.109 0.000 1.007 100 T CB 1.664 70.651 68.868 0.199 0.000 1.219 100 T HN -0.084 nan 8.240 nan 0.000 0.506 101 F N 0.962 120.932 119.950 0.033 0.000 2.458 101 F HA 0.650 5.175 4.527 -0.003 0.000 0.336 101 F C 0.429 176.220 175.800 -0.015 0.000 1.114 101 F CA -0.727 57.264 58.000 -0.015 0.000 0.987 101 F CB 2.174 41.127 39.000 -0.078 0.000 1.130 101 F HN 0.625 nan 8.300 nan 0.000 0.458 102 K N 4.094 124.585 120.400 0.153 0.000 2.274 102 K HA 0.621 4.939 4.320 -0.003 0.000 0.262 102 K C -1.416 175.284 176.600 0.166 0.000 0.961 102 K CA -0.763 55.606 56.287 0.137 0.000 0.833 102 K CB 0.995 33.549 32.500 0.089 0.000 1.102 102 K HN 0.562 nan 8.250 nan 0.000 0.436 103 M N 3.461 123.179 119.600 0.196 0.000 2.149 103 M HA 0.255 4.733 4.480 -0.003 0.000 0.342 103 M C -0.375 176.135 176.300 0.349 0.000 1.068 103 M CA -0.596 54.864 55.300 0.266 0.000 0.991 103 M CB 1.344 34.058 32.600 0.189 0.000 1.596 103 M HN 0.415 nan 8.290 nan 0.000 0.439 104 N N 2.180 121.131 118.700 0.418 0.000 2.411 104 N HA 0.050 4.788 4.740 -0.003 0.000 0.259 104 N C 0.544 176.440 175.510 0.644 0.000 1.103 104 N CA 0.100 53.445 53.050 0.491 0.000 0.954 104 N CB 0.433 39.231 38.487 0.518 0.000 1.085 104 N HN 0.679 nan 8.380 nan 0.000 0.485 105 F N 4.726 124.893 119.950 0.361 0.000 2.154 105 F HA -0.236 4.289 4.527 -0.003 0.000 0.301 105 F C 2.079 178.090 175.800 0.352 0.000 1.087 105 F CA 1.865 60.072 58.000 0.346 0.000 1.274 105 F CB -0.136 38.984 39.000 0.201 0.000 1.009 105 F HN 0.665 nan 8.300 nan 0.000 0.485 106 A N 0.301 123.282 122.820 0.268 0.000 1.915 106 A HA -0.291 4.027 4.320 -0.003 0.000 0.220 106 A C 2.080 179.537 177.584 -0.211 0.000 1.198 106 A CA 2.273 54.285 52.037 -0.042 0.000 0.647 106 A CB -1.734 17.183 19.000 -0.139 0.000 0.825 106 A HN 0.487 nan 8.150 nan 0.000 0.456 107 F N -2.530 117.444 119.950 0.040 0.000 2.502 107 F HA -0.042 4.483 4.527 -0.003 0.000 0.298 107 F C 1.698 177.406 175.800 -0.154 0.000 1.111 107 F CA 0.872 58.822 58.000 -0.084 0.000 1.445 107 F CB -0.283 38.657 39.000 -0.100 0.000 1.081 107 F HN 0.307 nan 8.300 nan 0.000 0.558 108 Y N -1.892 118.495 120.300 0.145 0.000 2.458 108 Y HA 0.154 4.703 4.550 -0.002 0.000 0.254 108 Y C 1.854 177.707 175.900 -0.078 0.000 1.120 108 Y CA -0.118 58.069 58.100 0.145 0.000 1.282 108 Y CB 0.091 38.587 38.460 0.060 0.000 1.109 108 Y HN 0.018 nan 8.280 nan 0.000 0.526 109 I N 1.035 121.458 120.570 -0.244 0.000 3.645 109 I HA 0.104 4.272 4.170 -0.003 0.000 0.300 109 I C -1.038 174.951 176.117 -0.213 0.000 1.260 109 I CA -0.449 60.690 61.300 -0.268 0.000 1.365 109 I CB -0.446 37.294 38.000 -0.435 0.000 1.077 109 I HN -0.139 nan 8.210 nan 0.000 0.439 110 P HA -0.088 nan 4.420 nan 0.000 0.242 110 P C 0.276 177.282 177.300 -0.491 0.000 1.197 110 P CA 1.306 64.110 63.100 -0.493 0.000 0.765 110 P CB -0.211 31.101 31.700 -0.648 0.000 0.936 111 Y N -0.735 119.597 120.300 0.053 0.000 2.467 111 Y HA 0.450 4.998 4.550 -0.003 0.000 0.250 111 Y C 1.756 177.696 175.900 0.067 0.000 1.155 111 Y CA 0.286 58.413 58.100 0.045 0.000 1.249 111 Y CB -0.006 38.530 38.460 0.127 0.000 1.146 111 Y HN 0.071 nan 8.280 nan 0.000 0.524 112 G N 0.410 109.299 108.800 0.149 0.000 2.451 112 G HA2 -0.299 3.659 3.960 -0.003 0.000 0.208 112 G HA3 -0.299 3.659 3.960 -0.003 0.000 0.208 112 G C 1.098 176.095 174.900 0.162 0.000 1.248 112 G CA -0.032 45.141 45.100 0.121 0.000 0.989 112 G HN 0.460 nan 8.290 nan 0.000 0.559 113 S N -0.746 115.038 115.700 0.140 0.000 2.402 113 S HA -0.142 4.326 4.470 -0.003 0.000 0.233 113 S C 2.426 177.161 174.600 0.226 0.000 1.030 113 S CA 2.760 61.050 58.200 0.150 0.000 1.003 113 S CB -0.418 62.849 63.200 0.110 0.000 0.813 113 S HN 1.975 nan 8.310 nan 0.000 0.477 114 V N 2.465 122.555 119.914 0.293 0.000 2.295 114 V HA -0.021 4.097 4.120 -0.003 0.000 0.246 114 V C 2.555 178.902 176.094 0.422 0.000 1.049 114 V CA 2.250 64.790 62.300 0.399 0.000 1.024 114 V CB -1.368 30.747 31.823 0.486 0.000 0.648 114 V HN 0.648 nan 8.190 nan 0.000 0.447 115 G N -0.513 108.578 108.800 0.484 0.000 2.509 115 G HA2 -0.130 3.828 3.960 -0.003 0.000 0.218 115 G HA3 -0.130 3.828 3.960 -0.003 0.000 0.218 115 G C 1.366 176.431 174.900 0.276 0.000 1.124 115 G CA 0.775 46.135 45.100 0.434 0.000 0.776 115 G HN 0.491 nan 8.290 nan 0.000 0.547 116 I N 1.128 121.856 120.570 0.263 0.000 2.716 116 I HA -0.002 4.166 4.170 -0.003 0.000 0.259 116 I C 1.883 178.153 176.117 0.255 0.000 1.172 116 I CA 0.616 62.072 61.300 0.260 0.000 1.478 116 I CB -0.580 37.564 38.000 0.241 0.000 1.104 116 I HN 0.047 nan 8.210 nan 0.000 0.439 117 D N 1.190 121.742 120.400 0.253 0.000 2.097 117 D HA -0.115 4.523 4.640 -0.003 0.000 0.195 117 D C 2.459 178.856 176.300 0.162 0.000 0.989 117 D CA 1.094 55.264 54.000 0.284 0.000 0.827 117 D CB -0.084 40.974 40.800 0.431 0.000 0.966 117 D HN 0.088 nan 8.370 nan 0.000 0.456 118 V N 1.444 121.346 119.914 -0.020 0.000 2.252 118 V HA -0.261 3.857 4.120 -0.003 0.000 0.249 118 V C 2.600 178.586 176.094 -0.180 0.000 1.056 118 V CA 1.364 63.461 62.300 -0.338 0.000 1.022 118 V CB -0.657 30.655 31.823 -0.852 0.000 0.641 118 V HN 0.140 nan 8.190 nan 0.000 0.445 119 L N 0.606 121.793 121.223 -0.060 0.000 2.013 119 L HA -0.230 4.108 4.340 -0.003 0.000 0.212 119 L C 2.464 179.352 176.870 0.029 0.000 1.073 119 L CA 2.586 57.342 54.840 -0.140 0.000 0.753 119 L CB -0.861 41.130 42.059 -0.112 0.000 0.890 119 L HN 0.368 nan 8.230 nan 0.000 0.432 120 K N -0.221 120.220 120.400 0.067 0.000 2.063 120 K HA -0.183 4.135 4.320 -0.003 0.000 0.208 120 K C 1.878 178.503 176.600 0.040 0.000 1.048 120 K CA 1.855 58.157 56.287 0.025 0.000 0.928 120 K CB -0.473 32.073 32.500 0.076 0.000 0.713 120 K HN 0.404 nan 8.250 nan 0.000 0.442 121 N N 0.114 118.845 118.700 0.053 0.000 2.142 121 N HA -0.115 4.624 4.740 -0.003 0.000 0.186 121 N C 1.758 177.369 175.510 0.168 0.000 1.023 121 N CA 1.379 54.493 53.050 0.107 0.000 0.852 121 N CB -0.450 38.092 38.487 0.092 0.000 0.998 121 N HN 0.025 nan 8.380 nan 0.000 0.424 122 V N 0.751 120.690 119.914 0.042 0.000 2.282 122 V HA -0.248 3.870 4.120 -0.003 0.000 0.249 122 V C 1.898 178.002 176.094 0.016 0.000 1.057 122 V CA 1.580 63.886 62.300 0.010 0.000 1.032 122 V CB -0.632 31.115 31.823 -0.126 0.000 0.645 122 V HN 0.155 nan 8.190 nan 0.000 0.447 123 F N 0.058 119.967 119.950 -0.068 0.000 2.259 123 F HA -0.078 4.447 4.527 -0.003 0.000 0.298 123 F C 2.217 178.004 175.800 -0.023 0.000 1.088 123 F CA 1.424 59.380 58.000 -0.072 0.000 1.358 123 F CB -0.397 38.505 39.000 -0.162 0.000 1.040 123 F HN 0.199 nan 8.300 nan 0.000 0.505 124 D N -1.041 119.441 120.400 0.137 0.000 2.097 124 D HA -0.232 4.407 4.640 -0.003 0.000 0.195 124 D C 2.006 178.384 176.300 0.131 0.000 0.989 124 D CA 1.257 55.309 54.000 0.088 0.000 0.827 124 D CB -0.673 40.158 40.800 0.052 0.000 0.966 124 D HN 0.255 nan 8.370 nan 0.000 0.456 125 Y N 1.025 121.329 120.300 0.005 0.000 2.224 125 Y HA -0.107 4.442 4.550 -0.003 0.000 0.289 125 Y C 2.187 177.995 175.900 -0.153 0.000 1.146 125 Y CA 1.181 59.231 58.100 -0.083 0.000 1.182 125 Y CB -0.238 38.200 38.460 -0.036 0.000 0.983 125 Y HN -0.075 nan 8.280 nan 0.000 0.524 126 L N -1.760 119.433 121.223 -0.050 0.000 2.156 126 L HA -0.200 4.138 4.340 -0.003 0.000 0.208 126 L C 2.132 178.927 176.870 -0.127 0.000 1.095 126 L CA 1.206 55.940 54.840 -0.177 0.000 0.770 126 L CB -0.708 41.211 42.059 -0.233 0.000 0.914 126 L HN 0.241 nan 8.230 nan 0.000 0.439 127 Y N 1.029 121.243 120.300 -0.143 0.000 2.145 127 Y HA -0.265 4.283 4.550 -0.003 0.000 0.286 127 Y C 2.632 178.445 175.900 -0.146 0.000 1.145 127 Y CA 1.620 59.660 58.100 -0.100 0.000 1.148 127 Y CB 0.125 38.557 38.460 -0.046 0.000 0.981 127 Y HN 0.113 nan 8.280 nan 0.000 0.507 128 E N 0.504 120.667 120.200 -0.061 0.000 2.058 128 E HA -0.200 4.148 4.350 -0.003 0.000 0.194 128 E C 2.191 178.559 176.600 -0.387 0.000 0.997 128 E CA 1.490 57.779 56.400 -0.185 0.000 0.801 128 E CB -0.679 28.916 29.700 -0.175 0.000 0.746 128 E HN 0.551 nan 8.360 nan 0.000 0.450 129 L N 0.759 121.647 121.223 -0.559 0.000 2.549 129 L HA -0.087 4.251 4.340 -0.003 0.000 0.229 129 L C 0.617 177.293 176.870 -0.323 0.000 1.158 129 L CA 0.244 54.748 54.840 -0.561 0.000 0.842 129 L CB -0.733 40.956 42.059 -0.617 0.000 0.952 129 L HN 0.172 nan 8.230 nan 0.000 0.452 130 N N 0.530 119.052 118.700 -0.297 0.000 2.708 130 N HA -0.234 4.504 4.740 -0.003 0.000 0.249 130 N C -0.280 175.156 175.510 -0.125 0.000 1.097 130 N CA 0.471 53.378 53.050 -0.239 0.000 0.710 130 N CB -1.207 37.158 38.487 -0.204 0.000 1.032 130 N HN 0.337 nan 8.380 nan 0.000 0.551 131 I N 0.623 121.132 120.570 -0.102 0.000 2.352 131 I HA 0.233 4.401 4.170 -0.003 0.000 0.290 131 I C -1.725 174.437 176.117 0.075 0.000 1.036 131 I CA -1.916 59.393 61.300 0.015 0.000 1.336 131 I CB 0.873 38.911 38.000 0.064 0.000 1.407 131 I HN 0.002 nan 8.210 nan 0.000 0.497 132 P HA -0.006 nan 4.420 nan 0.000 0.262 132 P C -0.545 176.898 177.300 0.240 0.000 1.182 132 P CA 0.129 63.400 63.100 0.286 0.000 0.761 132 P CB 0.301 32.266 31.700 0.442 0.000 0.795 133 T N 0.974 115.617 114.554 0.149 0.000 2.887 133 T HA 0.787 5.135 4.350 -0.003 0.000 0.288 133 T C -0.291 174.473 174.700 0.107 0.000 1.021 133 T CA -0.828 61.317 62.100 0.075 0.000 1.000 133 T CB 1.012 69.853 68.868 -0.045 0.000 1.034 133 T HN 0.128 nan 8.240 nan 0.000 0.467 134 I N 2.276 122.947 120.570 0.169 0.000 2.447 134 I HA 0.364 4.532 4.170 -0.003 0.000 0.287 134 I C -1.036 175.241 176.117 0.267 0.000 1.023 134 I CA -1.132 60.299 61.300 0.219 0.000 1.083 134 I CB 2.077 40.222 38.000 0.243 0.000 1.245 134 I HN 0.496 nan 8.210 nan 0.000 0.434 135 L N 5.990 127.368 121.223 0.259 0.000 2.261 135 L HA 0.352 4.691 4.340 -0.003 0.000 0.289 135 L C -0.131 176.838 176.870 0.164 0.000 1.059 135 L CA 0.150 55.135 54.840 0.241 0.000 0.816 135 L CB 0.505 42.565 42.059 0.001 0.000 1.191 135 L HN 0.440 nan 8.230 nan 0.000 0.431 136 D N 5.006 125.533 120.400 0.212 0.000 2.483 136 D HA 0.097 4.735 4.640 -0.003 0.000 0.220 136 D C 0.445 176.864 176.300 0.199 0.000 1.173 136 D CA 0.291 54.403 54.000 0.186 0.000 0.964 136 D CB 0.656 41.570 40.800 0.191 0.000 1.046 136 D HN 0.695 nan 8.370 nan 0.000 0.517 137 M N 1.738 121.399 119.600 0.101 0.000 2.393 137 M HA 0.124 4.602 4.480 -0.003 0.000 0.270 137 M C 0.129 176.402 176.300 -0.045 0.000 1.127 137 M CA -0.004 55.310 55.300 0.023 0.000 1.104 137 M CB 0.307 32.797 32.600 -0.183 0.000 1.523 137 M HN 0.084 nan 8.290 nan 0.000 0.546 138 K N 2.270 122.661 120.400 -0.016 0.000 3.096 138 K HA -0.158 4.160 4.320 -0.003 0.000 0.266 138 K C -0.246 176.299 176.600 -0.091 0.000 1.043 138 K CA 0.583 56.867 56.287 -0.006 0.000 0.758 138 K CB -2.341 30.181 32.500 0.036 0.000 1.260 138 K HN 0.689 nan 8.250 nan 0.000 0.481 139 I N -0.702 119.747 120.570 -0.201 0.000 2.813 139 I HA 0.146 4.314 4.170 -0.003 0.000 0.287 139 I C 0.271 176.292 176.117 -0.161 0.000 1.196 139 I CA 0.153 61.214 61.300 -0.398 0.000 1.421 139 I CB 0.543 38.160 38.000 -0.639 0.000 1.365 139 I HN 0.380 nan 8.210 nan 0.000 0.591 140 N N 2.538 121.170 118.700 -0.113 0.000 2.600 140 N HA 0.519 5.257 4.740 -0.003 0.000 0.272 140 N C -1.626 173.941 175.510 0.095 0.000 1.095 140 N CA -0.841 52.226 53.050 0.029 0.000 0.993 140 N CB 1.918 40.438 38.487 0.054 0.000 1.603 140 N HN 0.843 nan 8.380 nan 0.000 0.526 141 D N 0.646 121.116 120.400 0.118 0.000 2.827 141 D HA 0.258 4.896 4.640 -0.003 0.000 0.336 141 D C -0.805 175.548 176.300 0.088 0.000 1.374 141 D CA -0.548 53.522 54.000 0.117 0.000 0.794 141 D CB 1.389 42.286 40.800 0.163 0.000 1.364 141 D HN 0.550 nan 8.370 nan 0.000 0.464 142 I N -0.961 119.647 120.570 0.063 0.000 3.004 142 I HA 0.455 4.624 4.170 -0.003 0.000 0.287 142 I C 1.663 177.809 176.117 0.048 0.000 1.144 142 I CA -0.039 61.288 61.300 0.044 0.000 1.353 142 I CB 0.500 38.516 38.000 0.026 0.000 1.417 142 I HN 0.422 nan 8.210 nan 0.000 0.602 143 G N 2.556 111.381 108.800 0.042 0.000 2.529 143 G HA2 -0.392 3.566 3.960 -0.003 0.000 0.219 143 G HA3 -0.392 3.566 3.960 -0.003 0.000 0.219 143 G C 1.299 176.218 174.900 0.032 0.000 1.177 143 G CA 1.609 46.736 45.100 0.046 0.000 0.773 143 G HN 0.898 nan 8.290 nan 0.000 0.573 144 N N 0.060 118.769 118.700 0.016 0.000 2.104 144 N HA -0.096 4.642 4.740 -0.003 0.000 0.190 144 N C 2.197 177.696 175.510 -0.019 0.000 1.024 144 N CA 2.185 55.234 53.050 -0.002 0.000 0.853 144 N CB -0.451 38.031 38.487 -0.008 0.000 1.008 144 N HN 0.256 nan 8.380 nan 0.000 0.424 145 T N -0.167 114.377 114.554 -0.017 0.000 2.812 145 T HA -0.082 4.267 4.350 -0.003 0.000 0.264 145 T C 1.907 176.563 174.700 -0.073 0.000 1.042 145 T CA 1.468 63.535 62.100 -0.055 0.000 1.140 145 T CB -0.491 68.359 68.868 -0.030 0.000 0.870 145 T HN 0.317 nan 8.240 nan 0.000 0.445 146 V N 0.387 120.324 119.914 0.038 0.000 2.867 146 V HA -0.052 4.066 4.120 -0.003 0.000 0.260 146 V C 2.010 178.159 176.094 0.091 0.000 1.099 146 V CA 1.251 63.643 62.300 0.154 0.000 1.122 146 V CB -0.906 31.048 31.823 0.219 0.000 0.708 146 V HN 0.356 nan 8.190 nan 0.000 0.490 147 K N 1.252 121.664 120.400 0.020 0.000 2.211 147 K HA -0.149 4.169 4.320 -0.003 0.000 0.204 147 K C 1.917 178.495 176.600 -0.037 0.000 1.047 147 K CA 1.998 58.289 56.287 0.008 0.000 0.935 147 K CB -0.424 32.070 32.500 -0.010 0.000 0.728 147 K HN 0.679 nan 8.250 nan 0.000 0.452 148 N N -0.446 118.170 118.700 -0.140 0.000 2.166 148 N HA -0.162 4.577 4.740 -0.003 0.000 0.186 148 N C 1.288 176.688 175.510 -0.184 0.000 1.019 148 N CA 1.096 54.014 53.050 -0.219 0.000 0.856 148 N CB -0.102 38.155 38.487 -0.383 0.000 0.993 148 N HN 0.161 nan 8.380 nan 0.000 0.426 149 Y N 0.995 121.279 120.300 -0.028 0.000 2.220 149 Y HA 0.003 4.552 4.550 -0.003 0.000 0.291 149 Y C 2.480 178.363 175.900 -0.028 0.000 1.129 149 Y CA 0.663 58.747 58.100 -0.026 0.000 1.161 149 Y CB -0.429 38.000 38.460 -0.052 0.000 0.997 149 Y HN -0.018 nan 8.280 nan 0.000 0.522 150 R N 1.009 121.609 120.500 0.167 0.000 2.083 150 R HA -0.243 4.095 4.340 -0.003 0.000 0.237 150 R C 2.344 178.670 176.300 0.042 0.000 1.137 150 R CA 2.127 58.324 56.100 0.163 0.000 0.951 150 R CB -0.242 30.156 30.300 0.163 0.000 0.851 150 R HN 0.298 nan 8.270 nan 0.000 0.434 151 K N -0.441 119.979 120.400 0.033 0.000 2.009 151 K HA -0.212 4.106 4.320 -0.003 0.000 0.210 151 K C 2.008 178.625 176.600 0.029 0.000 1.049 151 K CA 1.844 58.142 56.287 0.019 0.000 0.929 151 K CB -0.390 32.118 32.500 0.013 0.000 0.714 151 K HN 0.180 nan 8.250 nan 0.000 0.440 152 F N 1.462 121.346 119.950 -0.110 0.000 2.134 152 F HA -0.126 4.399 4.527 -0.003 0.000 0.299 152 F C 1.730 177.420 175.800 -0.184 0.000 1.097 152 F CA 1.446 59.376 58.000 -0.116 0.000 1.264 152 F CB -0.107 38.809 39.000 -0.141 0.000 1.001 152 F HN 0.009 nan 8.300 nan 0.000 0.479 153 I N -1.370 118.928 120.570 -0.454 0.000 2.277 153 I HA -0.215 3.953 4.170 -0.003 0.000 0.243 153 I C 1.602 177.157 176.117 -0.937 0.000 1.094 153 I CA 1.030 61.783 61.300 -0.913 0.000 1.393 153 I CB -0.361 37.020 38.000 -1.031 0.000 1.078 153 I HN 0.020 nan 8.210 nan 0.000 0.417 154 F N 0.089 119.776 119.950 -0.438 0.000 2.731 154 F HA 0.139 4.664 4.527 -0.003 0.000 0.298 154 F C 2.144 177.745 175.800 -0.332 0.000 1.106 154 F CA 0.286 57.965 58.000 -0.536 0.000 1.329 154 F CB -0.023 38.229 39.000 -1.247 0.000 1.100 154 F HN -0.030 nan 8.300 nan 0.000 0.592 155 E N -1.788 118.347 120.200 -0.110 0.000 2.288 155 E HA -0.040 4.309 4.350 -0.003 0.000 0.200 155 E C 1.354 177.911 176.600 -0.072 0.000 0.880 155 E CA 0.225 56.600 56.400 -0.042 0.000 0.971 155 E CB -0.153 29.555 29.700 0.013 0.000 0.954 155 E HN 0.288 nan 8.360 nan 0.000 0.489 156 Y N 1.570 121.743 120.300 -0.211 0.000 2.153 156 Y HA -0.002 4.546 4.550 -0.003 0.000 0.289 156 Y C 1.870 177.577 175.900 -0.321 0.000 1.119 156 Y CA 1.337 59.309 58.100 -0.213 0.000 1.116 156 Y CB 0.014 38.385 38.460 -0.148 0.000 1.004 156 Y HN -0.097 nan 8.280 nan 0.000 0.501 157 L N 0.150 121.073 121.223 -0.500 0.000 2.313 157 L HA -0.075 4.264 4.340 -0.003 0.000 0.214 157 L C 0.748 177.375 176.870 -0.405 0.000 1.119 157 L CA 0.885 55.335 54.840 -0.650 0.000 0.809 157 L CB -0.363 41.015 42.059 -1.134 0.000 0.933 157 L HN 0.147 nan 8.230 nan 0.000 0.449 158 K N 0.730 120.939 120.400 -0.318 0.000 3.150 158 K HA -0.160 4.158 4.320 -0.003 0.000 0.267 158 K C 0.321 176.942 176.600 0.035 0.000 1.028 158 K CA 0.200 56.404 56.287 -0.138 0.000 0.753 158 K CB -1.405 30.927 32.500 -0.280 0.000 1.288 158 K HN 0.236 nan 8.250 nan 0.000 0.473 159 S N 0.304 115.956 115.700 -0.081 0.000 2.585 159 S HA 0.050 4.518 4.470 -0.003 0.000 0.273 159 S C 1.161 175.836 174.600 0.126 0.000 1.339 159 S CA -0.595 57.646 58.200 0.068 0.000 1.028 159 S CB 0.736 63.820 63.200 -0.193 0.000 0.906 159 S HN 0.195 nan 8.310 nan 0.000 0.528 160 D N 1.135 121.538 120.400 0.005 0.000 2.194 160 D HA 0.059 4.697 4.640 -0.003 0.000 0.204 160 D C 0.727 176.815 176.300 -0.355 0.000 0.964 160 D CA 0.886 54.717 54.000 -0.282 0.000 0.846 160 D CB 0.122 40.475 40.800 -0.746 0.000 0.962 160 D HN 0.583 nan 8.370 nan 0.000 0.490 161 S N -0.969 114.634 115.700 -0.161 0.000 2.672 161 S HA 0.610 5.078 4.470 -0.003 0.000 0.271 161 S C -0.597 174.069 174.600 0.111 0.000 1.171 161 S CA -0.971 57.251 58.200 0.036 0.000 0.817 161 S CB 2.246 65.368 63.200 -0.130 0.000 1.150 161 S HN 0.343 nan 8.310 nan 0.000 0.478 162 C N -0.307 119.116 119.300 0.205 0.000 3.318 162 C HA 0.953 5.412 4.460 -0.003 0.000 0.322 162 C C -0.043 175.099 174.990 0.254 0.000 1.398 162 C CA -0.118 58.979 59.018 0.132 0.000 1.339 162 C CB 0.738 28.445 27.740 -0.055 0.000 1.668 162 C HN 1.324 nan 8.230 nan 0.000 0.462 163 T N -0.303 114.366 114.554 0.192 0.000 2.902 163 T HA 0.752 5.101 4.350 -0.003 0.000 0.283 163 T C -0.608 174.165 174.700 0.121 0.000 1.009 163 T CA -0.466 61.761 62.100 0.211 0.000 1.051 163 T CB 1.226 70.201 68.868 0.179 0.000 0.999 163 T HN 1.197 nan 8.240 nan 0.000 0.474 164 V N 2.522 122.519 119.914 0.138 0.000 2.760 164 V HA 0.508 4.626 4.120 -0.003 0.000 0.309 164 V C -0.573 175.589 176.094 0.114 0.000 1.077 164 V CA -1.097 61.260 62.300 0.094 0.000 0.910 164 V CB 2.038 33.924 31.823 0.105 0.000 1.008 164 V HN 0.997 nan 8.190 nan 0.000 0.424 165 N N 4.047 122.800 118.700 0.089 0.000 2.485 165 N HA 0.336 5.075 4.740 -0.003 0.000 0.243 165 N C 0.172 175.763 175.510 0.134 0.000 0.987 165 N CA -0.521 52.598 53.050 0.116 0.000 0.940 165 N CB 1.184 39.727 38.487 0.094 0.000 1.122 165 N HN 0.799 nan 8.380 nan 0.000 0.509 166 I N 1.501 122.164 120.570 0.156 0.000 3.864 166 I HA 0.160 4.328 4.170 -0.003 0.000 0.326 166 I C 1.172 177.385 176.117 0.160 0.000 1.444 166 I CA -0.643 60.741 61.300 0.141 0.000 1.195 166 I CB -0.404 37.672 38.000 0.127 0.000 1.124 166 I HN 0.305 nan 8.210 nan 0.000 0.407 167 Y N 2.147 122.489 120.300 0.070 0.000 2.139 167 Y HA -0.241 4.307 4.550 -0.003 0.000 0.282 167 Y C 2.195 178.126 175.900 0.052 0.000 1.179 167 Y CA 1.879 60.016 58.100 0.062 0.000 1.161 167 Y CB 0.026 38.518 38.460 0.053 0.000 0.970 167 Y HN 0.237 nan 8.280 nan 0.000 0.511 168 M N -0.004 119.517 119.600 -0.131 0.000 2.558 168 M HA 0.245 4.723 4.480 -0.003 0.000 0.255 168 M C 0.767 176.989 176.300 -0.131 0.000 1.113 168 M CA 1.053 56.208 55.300 -0.241 0.000 1.097 168 M CB -0.825 31.733 32.600 -0.070 0.000 1.426 168 M HN 0.408 nan 8.290 nan 0.000 0.488 169 G N -1.046 107.721 108.800 -0.055 0.000 2.352 169 G HA2 0.055 4.013 3.960 -0.003 0.000 0.305 169 G HA3 0.055 4.013 3.960 -0.003 0.000 0.305 169 G C -0.001 174.911 174.900 0.022 0.000 1.537 169 G CA -0.635 44.451 45.100 -0.023 0.000 0.959 169 G HN -0.006 nan 8.290 nan 0.000 0.668 170 T N 0.866 115.435 114.554 0.026 0.000 3.023 170 T HA -0.028 4.320 4.350 -0.003 0.000 0.266 170 T C 2.266 176.988 174.700 0.036 0.000 1.093 170 T CA 1.197 63.323 62.100 0.043 0.000 1.129 170 T CB -0.163 68.733 68.868 0.045 0.000 0.899 170 T HN 0.452 nan 8.240 nan 0.000 0.491 171 N N 2.349 121.059 118.700 0.017 0.000 2.272 171 N HA -0.108 4.631 4.740 -0.003 0.000 0.185 171 N C 1.905 177.443 175.510 0.047 0.000 1.014 171 N CA 1.028 54.088 53.050 0.017 0.000 0.870 171 N CB -0.443 38.043 38.487 -0.002 0.000 0.975 171 N HN 0.641 nan 8.380 nan 0.000 0.433 172 M N -0.592 119.041 119.600 0.054 0.000 2.195 172 M HA -0.113 4.365 4.480 -0.003 0.000 0.260 172 M C 1.663 178.018 176.300 0.091 0.000 1.066 172 M CA 1.505 56.849 55.300 0.073 0.000 1.089 172 M CB -0.680 31.967 32.600 0.078 0.000 1.377 172 M HN -0.039 nan 8.290 nan 0.000 0.411 173 L N 0.661 121.937 121.223 0.089 0.000 2.187 173 L HA -0.157 4.182 4.340 -0.003 0.000 0.213 173 L C 2.609 179.551 176.870 0.120 0.000 1.100 173 L CA 1.372 56.271 54.840 0.099 0.000 0.765 173 L CB -0.804 41.306 42.059 0.085 0.000 0.904 173 L HN 0.403 nan 8.230 nan 0.000 0.437 174 K N 0.044 120.523 120.400 0.130 0.000 2.059 174 K HA -0.207 4.111 4.320 -0.003 0.000 0.212 174 K C 1.138 177.839 176.600 0.169 0.000 1.050 174 K CA 1.692 58.087 56.287 0.179 0.000 0.927 174 K CB -0.200 32.404 32.500 0.173 0.000 0.714 174 K HN 0.348 nan 8.250 nan 0.000 0.447 175 D N -0.349 120.124 120.400 0.122 0.000 2.328 175 D HA 0.097 4.735 4.640 -0.003 0.000 0.221 175 D C 1.411 177.783 176.300 0.120 0.000 1.072 175 D CA 0.482 54.539 54.000 0.096 0.000 0.850 175 D CB 0.343 41.188 40.800 0.074 0.000 0.922 175 D HN 0.237 nan 8.370 nan 0.000 0.516 176 I N -0.732 119.925 120.570 0.145 0.000 3.443 176 I HA -0.050 4.119 4.170 -0.003 0.000 0.277 176 I C 1.643 177.868 176.117 0.179 0.000 1.169 176 I CA 0.371 61.784 61.300 0.188 0.000 1.419 176 I CB 0.528 38.639 38.000 0.185 0.000 1.331 176 I HN -0.060 nan 8.210 nan 0.000 0.458 177 C N 0.063 119.439 119.300 0.127 0.000 2.697 177 C HA 0.144 4.602 4.460 -0.003 0.000 0.267 177 C C 0.236 175.256 174.990 0.050 0.000 1.278 177 C CA -0.073 58.979 59.018 0.057 0.000 1.708 177 C CB -1.225 26.526 27.740 0.020 0.000 1.860 177 C HN 0.387 nan 8.230 nan 0.000 0.589 178 Y N 0.917 121.159 120.300 -0.095 0.000 2.470 178 Y HA 0.541 5.089 4.550 -0.003 0.000 0.341 178 Y C -1.544 174.243 175.900 -0.187 0.000 1.021 178 Y CA -1.407 56.531 58.100 -0.271 0.000 1.025 178 Y CB 0.898 39.224 38.460 -0.224 0.000 1.266 178 Y HN 0.031 nan 8.280 nan 0.000 0.448 179 D N 4.695 124.557 120.400 -0.895 0.000 2.469 179 D HA 0.170 4.809 4.640 -0.003 0.000 0.251 179 D C 0.556 176.194 176.300 -1.103 0.000 1.173 179 D CA -0.188 53.369 54.000 -0.739 0.000 0.882 179 D CB 1.373 41.995 40.800 -0.297 0.000 1.129 179 D HN 0.874 nan 8.370 nan 0.000 0.549 180 E N 2.841 122.396 120.200 -1.076 0.000 2.058 180 E HA -0.244 4.105 4.350 -0.003 0.000 0.194 180 E C 1.369 177.769 176.600 -0.334 0.000 0.997 180 E CA 1.316 57.301 56.400 -0.692 0.000 0.801 180 E CB 0.202 29.728 29.700 -0.291 0.000 0.746 180 E HN 0.675 nan 8.360 nan 0.000 0.450 181 E N 0.293 120.342 120.200 -0.252 0.000 2.085 181 E HA -0.238 4.110 4.350 -0.003 0.000 0.194 181 E C 1.495 178.017 176.600 -0.131 0.000 0.994 181 E CA 1.353 57.666 56.400 -0.144 0.000 0.801 181 E CB 0.065 29.699 29.700 -0.110 0.000 0.743 181 E HN 0.140 nan 8.360 nan 0.000 0.453 182 K N -0.006 120.291 120.400 -0.172 0.000 2.367 182 K HA 0.019 4.337 4.320 -0.003 0.000 0.194 182 K C 0.332 176.849 176.600 -0.138 0.000 1.027 182 K CA 0.294 56.506 56.287 -0.125 0.000 1.075 182 K CB 0.153 32.598 32.500 -0.090 0.000 0.845 182 K HN 0.078 nan 8.250 nan 0.000 0.529 183 N N 2.114 120.691 118.700 -0.204 0.000 2.714 183 N HA -0.145 4.593 4.740 -0.003 0.000 0.253 183 N C -1.360 174.018 175.510 -0.221 0.000 1.024 183 N CA 0.743 53.702 53.050 -0.152 0.000 0.726 183 N CB -0.493 38.007 38.487 0.021 0.000 0.908 183 N HN 0.024 nan 8.380 nan 0.000 0.542 184 K N 1.122 121.224 120.400 -0.496 0.000 2.259 184 K HA 0.469 4.787 4.320 -0.003 0.000 0.249 184 K C -0.813 175.192 176.600 -0.991 0.000 0.942 184 K CA -0.387 55.553 56.287 -0.579 0.000 0.816 184 K CB 1.136 33.340 32.500 -0.494 0.000 1.155 184 K HN 0.191 nan 8.250 nan 0.000 0.428 185 Y N 1.018 120.907 120.300 -0.685 0.000 2.373 185 Y HA 0.398 4.946 4.550 -0.003 0.000 0.336 185 Y C -0.703 174.704 175.900 -0.822 0.000 0.979 185 Y CA -0.884 56.882 58.100 -0.557 0.000 1.080 185 Y CB 1.559 39.852 38.460 -0.278 0.000 1.190 185 Y HN 0.389 nan 8.280 nan 0.000 0.446 186 Y N -0.301 119.818 120.300 -0.301 0.000 2.570 186 Y HA 0.644 5.192 4.550 -0.003 0.000 0.345 186 Y C -0.024 175.569 175.900 -0.512 0.000 1.014 186 Y CA -1.407 56.305 58.100 -0.646 0.000 1.063 186 Y CB 2.025 39.538 38.460 -1.578 0.000 1.272 186 Y HN 0.396 nan 8.280 nan 0.000 0.477 187 S N 0.812 116.285 115.700 -0.378 0.000 2.578 187 S HA 0.901 5.370 4.470 -0.003 0.000 0.283 187 S C -0.624 173.781 174.600 -0.326 0.000 1.195 187 S CA -0.576 57.296 58.200 -0.547 0.000 1.050 187 S CB 1.269 63.912 63.200 -0.928 0.000 1.012 187 S HN 0.781 nan 8.310 nan 0.000 0.511 188 A N 1.687 124.295 122.820 -0.354 0.000 2.556 188 A HA 0.831 5.149 4.320 -0.003 0.000 0.294 188 A C -1.738 175.726 177.584 -0.200 0.000 1.091 188 A CA -0.699 51.270 52.037 -0.113 0.000 0.704 188 A CB 0.844 19.870 19.000 0.042 0.000 1.300 188 A HN 0.617 nan 8.150 nan 0.000 0.406 189 F N 0.882 120.926 119.950 0.157 0.000 2.444 189 F HA 0.528 5.054 4.527 -0.003 0.000 0.342 189 F C 0.539 176.420 175.800 0.135 0.000 1.121 189 F CA -0.690 57.406 58.000 0.160 0.000 0.997 189 F CB 2.156 41.283 39.000 0.213 0.000 1.130 189 F HN 0.504 nan 8.300 nan 0.000 0.454 190 V N 2.344 122.432 119.914 0.290 0.000 2.539 190 V HA 0.554 4.672 4.120 -0.003 0.000 0.292 190 V C -0.202 176.087 176.094 0.324 0.000 1.045 190 V CA -1.074 61.388 62.300 0.271 0.000 0.945 190 V CB 1.383 33.349 31.823 0.238 0.000 0.993 190 V HN 0.632 nan 8.190 nan 0.000 0.464 191 L N 4.236 125.606 121.223 0.245 0.000 2.410 191 L HA 0.426 4.764 4.340 -0.003 0.000 0.273 191 L C -0.304 176.696 176.870 0.217 0.000 1.152 191 L CA -0.216 54.748 54.840 0.207 0.000 0.855 191 L CB 1.129 43.275 42.059 0.145 0.000 1.129 191 L HN 0.543 nan 8.230 nan 0.000 0.463 192 V N 3.547 123.572 119.914 0.186 0.000 2.448 192 V HA 0.227 4.346 4.120 -0.003 0.000 0.295 192 V C 0.188 176.309 176.094 0.044 0.000 1.025 192 V CA -0.894 61.491 62.300 0.142 0.000 0.859 192 V CB 1.658 33.555 31.823 0.124 0.000 0.988 192 V HN 0.631 nan 8.190 nan 0.000 0.431 193 K N 3.910 124.336 120.400 0.043 0.000 2.338 193 K HA 0.367 4.685 4.320 -0.003 0.000 0.290 193 K C 0.124 176.648 176.600 -0.127 0.000 1.069 193 K CA -0.090 56.187 56.287 -0.017 0.000 0.941 193 K CB 0.386 32.896 32.500 0.016 0.000 1.023 193 K HN 0.941 nan 8.250 nan 0.000 0.477 194 T N 0.078 114.527 114.554 -0.176 0.000 2.942 194 T HA 0.307 4.655 4.350 -0.003 0.000 0.289 194 T C 0.219 174.819 174.700 -0.167 0.000 1.044 194 T CA -0.977 60.951 62.100 -0.286 0.000 1.023 194 T CB 1.443 70.120 68.868 -0.319 0.000 1.123 194 T HN 0.531 nan 8.240 nan 0.000 0.512 195 T N 0.451 114.910 114.554 -0.158 0.000 2.913 195 T HA 0.418 4.766 4.350 -0.003 0.000 0.297 195 T C 0.237 174.877 174.700 -0.100 0.000 1.029 195 T CA -0.890 61.157 62.100 -0.089 0.000 1.104 195 T CB -0.006 68.834 68.868 -0.046 0.000 0.964 195 T HN 0.844 nan 8.240 nan 0.000 0.532 196 N N 1.890 120.545 118.700 -0.074 0.000 2.448 196 N HA 0.428 5.167 4.740 -0.003 0.000 0.274 196 N C -2.280 173.208 175.510 -0.036 0.000 1.239 196 N CA -2.459 50.541 53.050 -0.083 0.000 0.982 196 N CB -0.196 38.250 38.487 -0.068 0.000 1.199 196 N HN 0.187 nan 8.380 nan 0.000 0.576 197 P HA -0.088 nan 4.420 nan 0.000 0.218 197 P C 0.159 177.484 177.300 0.042 0.000 1.148 197 P CA 1.229 64.356 63.100 0.046 0.000 0.822 197 P CB 0.132 31.883 31.700 0.085 0.000 0.784 198 D N -0.767 119.645 120.400 0.019 0.000 2.077 198 D HA -0.135 4.503 4.640 -0.003 0.000 0.193 198 D C 2.136 178.455 176.300 0.033 0.000 0.989 198 D CA 2.040 56.048 54.000 0.013 0.000 0.831 198 D CB -1.012 39.775 40.800 -0.022 0.000 0.979 198 D HN 0.193 nan 8.370 nan 0.000 0.449 199 S N 0.479 116.190 115.700 0.018 0.000 2.453 199 S HA 0.032 4.501 4.470 -0.003 0.000 0.231 199 S C 2.092 176.744 174.600 0.087 0.000 1.005 199 S CA 0.991 59.224 58.200 0.055 0.000 0.949 199 S CB -0.183 63.028 63.200 0.018 0.000 0.774 199 S HN 0.230 nan 8.310 nan 0.000 0.510 200 A N 1.382 124.234 122.820 0.054 0.000 1.940 200 A HA 0.025 4.343 4.320 -0.003 0.000 0.219 200 A C 2.107 179.736 177.584 0.076 0.000 1.176 200 A CA 1.631 53.700 52.037 0.053 0.000 0.631 200 A CB -0.646 18.381 19.000 0.046 0.000 0.814 200 A HN 0.581 nan 8.150 nan 0.000 0.446 201 I N -2.738 117.893 120.570 0.102 0.000 3.427 201 I HA 0.227 4.395 4.170 -0.003 0.000 0.288 201 I C 0.226 176.426 176.117 0.139 0.000 1.249 201 I CA -0.174 61.187 61.300 0.102 0.000 1.421 201 I CB 0.049 38.102 38.000 0.089 0.000 1.086 201 I HN 0.259 nan 8.210 nan 0.000 0.448 202 F N 3.560 123.512 119.950 0.004 0.000 2.404 202 F HA 0.270 4.795 4.527 -0.003 0.000 0.359 202 F C 0.967 176.768 175.800 0.001 0.000 1.134 202 F CA -0.568 57.433 58.000 0.002 0.000 1.160 202 F CB -0.250 38.750 39.000 0.001 0.000 1.186 202 F HN 0.338 nan 8.300 nan 0.000 0.526 212 Q N 0.862 120.512 119.800 -0.250 0.000 2.492 212 Q HA 0.347 4.685 4.340 -0.003 0.000 0.238 212 Q C 1.283 177.188 176.000 -0.158 0.000 1.045 212 Q CA 0.321 56.020 55.803 -0.174 0.000 0.934 212 Q CB 0.550 29.184 28.738 -0.172 0.000 1.276 212 Q HN 0.655 nan 8.270 nan 0.000 0.521 213 A N 0.986 123.786 122.820 -0.032 0.000 1.908 213 A HA -0.247 4.072 4.320 -0.003 0.000 0.218 213 A C 1.881 179.489 177.584 0.041 0.000 1.181 213 A CA 2.050 54.101 52.037 0.023 0.000 0.627 213 A CB -1.016 18.032 19.000 0.079 0.000 0.818 213 A HN 0.899 nan 8.150 nan 0.000 0.445 214 Y N -1.106 119.195 120.300 0.001 0.000 2.373 214 Y HA 0.046 4.594 4.550 -0.003 0.000 0.293 214 Y C 1.797 177.715 175.900 0.031 0.000 1.129 214 Y CA 0.962 59.072 58.100 0.016 0.000 1.226 214 Y CB -0.757 37.700 38.460 -0.004 0.000 1.000 214 Y HN -0.009 nan 8.280 nan 0.000 0.549 215 V N 1.296 120.789 119.914 -0.703 0.000 2.358 215 V HA -0.263 3.855 4.120 -0.003 0.000 0.246 215 V C 2.481 178.564 176.094 -0.019 0.000 1.047 215 V CA 1.988 64.035 62.300 -0.422 0.000 1.035 215 V CB -0.604 30.880 31.823 -0.566 0.000 0.658 215 V HN 0.502 nan 8.190 nan 0.000 0.452 216 I N -0.651 119.893 120.570 -0.043 0.000 2.179 216 I HA -0.327 3.842 4.170 -0.003 0.000 0.242 216 I C 2.517 178.686 176.117 0.087 0.000 1.088 216 I CA 2.048 63.376 61.300 0.045 0.000 1.357 216 I CB -0.274 37.738 38.000 0.019 0.000 1.051 216 I HN 0.304 nan 8.210 nan 0.000 0.409 217 M N 0.349 120.001 119.600 0.087 0.000 2.175 217 M HA -0.181 4.297 4.480 -0.003 0.000 0.264 217 M C 2.434 178.827 176.300 0.156 0.000 1.063 217 M CA 1.934 57.309 55.300 0.124 0.000 1.119 217 M CB -0.117 32.575 32.600 0.152 0.000 1.377 217 M HN 0.296 nan 8.290 nan 0.000 0.415 218 A N -0.140 122.754 122.820 0.123 0.000 1.877 218 A HA -0.268 4.051 4.320 -0.003 0.000 0.216 218 A C 1.875 179.491 177.584 0.053 0.000 1.186 218 A CA 2.036 54.105 52.037 0.054 0.000 0.620 218 A CB -0.903 17.865 19.000 -0.388 0.000 0.822 218 A HN 0.596 nan 8.150 nan 0.000 0.443 219 Q N 0.140 120.037 119.800 0.161 0.000 2.077 219 Q HA -0.210 4.128 4.340 -0.003 0.000 0.206 219 Q C 1.848 177.938 176.000 0.150 0.000 0.989 219 Q CA 2.403 58.348 55.803 0.235 0.000 0.853 219 Q CB -0.386 28.562 28.738 0.350 0.000 0.907 219 Q HN 0.770 nan 8.270 nan 0.000 0.418 220 E N -0.745 119.534 120.200 0.131 0.000 2.106 220 E HA -0.153 4.195 4.350 -0.003 0.000 0.192 220 E C 1.859 178.514 176.600 0.093 0.000 0.984 220 E CA 0.784 57.242 56.400 0.097 0.000 0.806 220 E CB -0.196 29.553 29.700 0.082 0.000 0.750 220 E HN 0.491 nan 8.360 nan 0.000 0.458 221 A N 1.220 124.114 122.820 0.123 0.000 1.902 221 A HA -0.147 4.172 4.320 -0.003 0.000 0.217 221 A C 2.177 179.793 177.584 0.053 0.000 1.181 221 A CA 1.032 53.132 52.037 0.106 0.000 0.623 221 A CB -0.538 18.566 19.000 0.174 0.000 0.818 221 A HN 0.121 nan 8.150 nan 0.000 0.443 222 L N -0.463 120.793 121.223 0.055 0.000 2.109 222 L HA -0.144 4.194 4.340 -0.003 0.000 0.207 222 L C 2.218 179.125 176.870 0.062 0.000 1.086 222 L CA 0.878 55.735 54.840 0.027 0.000 0.760 222 L CB -0.683 41.384 42.059 0.013 0.000 0.910 222 L HN 0.321 nan 8.230 nan 0.000 0.437 223 N N 0.208 118.957 118.700 0.082 0.000 2.104 223 N HA -0.244 4.494 4.740 -0.003 0.000 0.190 223 N C 1.780 177.351 175.510 0.100 0.000 1.024 223 N CA 1.529 54.631 53.050 0.087 0.000 0.853 223 N CB -0.292 38.241 38.487 0.076 0.000 1.008 223 N HN 0.215 nan 8.380 nan 0.000 0.424 224 M N 0.642 120.293 119.600 0.085 0.000 2.117 224 M HA -0.054 4.424 4.480 -0.003 0.000 0.262 224 M C 2.181 178.555 176.300 0.123 0.000 1.065 224 M CA 1.295 56.663 55.300 0.113 0.000 1.114 224 M CB -0.753 31.893 32.600 0.078 0.000 1.361 224 M HN 0.068 nan 8.290 nan 0.000 0.408 225 S N -0.971 114.768 115.700 0.065 0.000 2.359 225 S HA -0.196 4.272 4.470 -0.003 0.000 0.224 225 S C 2.151 176.767 174.600 0.027 0.000 1.035 225 S CA 2.099 60.318 58.200 0.032 0.000 1.018 225 S CB -0.850 62.356 63.200 0.010 0.000 0.876 225 S HN 0.717 nan 8.310 nan 0.000 0.448 226 S N -0.533 115.195 115.700 0.047 0.000 2.353 226 S HA -0.196 4.273 4.470 -0.003 0.000 0.222 226 S C 1.724 176.347 174.600 0.039 0.000 1.035 226 S CA 1.751 59.973 58.200 0.037 0.000 1.025 226 S CB -0.998 62.238 63.200 0.059 0.000 0.902 226 S HN 0.741 nan 8.310 nan 0.000 0.440 227 Y N 1.815 122.099 120.300 -0.027 0.000 2.139 227 Y HA -0.095 4.453 4.550 -0.003 0.000 0.282 227 Y C 1.765 177.618 175.900 -0.078 0.000 1.179 227 Y CA 1.920 59.997 58.100 -0.038 0.000 1.161 227 Y CB -0.359 38.090 38.460 -0.020 0.000 0.970 227 Y HN 0.298 nan 8.280 nan 0.000 0.511 228 L N 0.766 121.925 121.223 -0.107 0.000 2.599 228 L HA -0.068 4.271 4.340 -0.003 0.000 0.230 228 L C 0.321 177.061 176.870 -0.216 0.000 1.141 228 L CA 0.531 55.227 54.840 -0.240 0.000 0.877 228 L CB -0.582 41.438 42.059 -0.064 0.000 1.009 228 L HN 0.298 nan 8.230 nan 0.000 0.447 229 N N 0.112 118.698 118.700 -0.189 0.000 2.721 229 N HA -0.228 4.511 4.740 -0.003 0.000 0.249 229 N C 0.990 176.366 175.510 -0.223 0.000 1.072 229 N CA 0.596 53.528 53.050 -0.197 0.000 0.710 229 N CB -1.378 36.959 38.487 -0.250 0.000 0.993 229 N HN 0.393 nan 8.380 nan 0.000 0.547 230 L N 0.374 121.521 121.223 -0.127 0.000 2.056 230 L HA -0.123 4.216 4.340 -0.003 0.000 0.207 230 L C 2.236 179.013 176.870 -0.155 0.000 1.078 230 L CA 1.317 56.087 54.840 -0.117 0.000 0.749 230 L CB -0.209 41.816 42.059 -0.057 0.000 0.901 230 L HN 0.282 nan 8.230 nan 0.000 0.433 231 E N 0.038 120.179 120.200 -0.098 0.000 2.106 231 E HA -0.265 4.083 4.350 -0.003 0.000 0.192 231 E C 2.109 178.645 176.600 -0.106 0.000 0.984 231 E CA 1.195 57.557 56.400 -0.063 0.000 0.806 231 E CB -0.097 29.601 29.700 -0.004 0.000 0.750 231 E HN 0.592 nan 8.360 nan 0.000 0.458 232 Q N 0.886 120.597 119.800 -0.149 0.000 2.291 232 Q HA -0.122 4.216 4.340 -0.003 0.000 0.206 232 Q C 1.092 176.956 176.000 -0.226 0.000 0.976 232 Q CA 1.123 56.826 55.803 -0.167 0.000 0.875 232 Q CB -0.064 28.571 28.738 -0.171 0.000 0.927 232 Q HN 0.078 nan 8.270 nan 0.000 0.450 233 N N 0.891 119.394 118.700 -0.328 0.000 2.279 233 N HA 0.063 4.801 4.740 -0.003 0.000 0.226 233 N C -0.640 174.733 175.510 -0.229 0.000 1.126 233 N CA 0.063 52.871 53.050 -0.403 0.000 0.846 233 N CB 0.441 38.373 38.487 -0.925 0.000 1.050 233 N HN 0.277 nan 8.380 nan 0.000 0.502 234 N N 1.274 119.887 118.700 -0.145 0.000 2.747 234 N HA -0.145 4.593 4.740 -0.003 0.000 0.249 234 N C -0.711 174.761 175.510 -0.063 0.000 1.107 234 N CA 1.115 54.122 53.050 -0.071 0.000 0.707 234 N CB -0.654 37.803 38.487 -0.049 0.000 1.054 234 N HN 0.461 nan 8.380 nan 0.000 0.555 235 E N -0.530 119.607 120.200 -0.104 0.000 2.423 235 E HA 0.756 5.105 4.350 -0.003 0.000 0.269 235 E C -0.010 176.495 176.600 -0.158 0.000 0.948 235 E CA -0.592 55.696 56.400 -0.186 0.000 0.802 235 E CB 1.525 31.112 29.700 -0.188 0.000 1.339 235 E HN 0.121 nan 8.360 nan 0.000 0.445 236 F N -1.844 117.965 119.950 -0.235 0.000 2.713 236 F HA 0.631 5.156 4.527 -0.003 0.000 0.311 236 F C -1.294 174.329 175.800 -0.294 0.000 1.141 236 F CA -1.175 56.651 58.000 -0.290 0.000 0.939 236 F CB 0.726 39.431 39.000 -0.491 0.000 1.325 236 F HN 0.248 nan 8.300 nan 0.000 0.453 237 I N 1.759 122.349 120.570 0.034 0.000 2.362 237 I HA 0.673 4.842 4.170 -0.003 0.000 0.289 237 I C 0.379 176.399 176.117 -0.162 0.000 0.994 237 I CA -0.328 60.925 61.300 -0.078 0.000 1.158 237 I CB 1.306 39.244 38.000 -0.104 0.000 1.315 237 I HN 0.978 nan 8.210 nan 0.000 0.451 238 G N 5.045 113.708 108.800 -0.227 0.000 3.107 238 G HA2 0.732 4.690 3.960 -0.003 0.000 0.232 238 G HA3 0.732 4.690 3.960 -0.003 0.000 0.232 238 G C -1.282 173.335 174.900 -0.473 0.000 1.339 238 G CA -0.359 44.495 45.100 -0.411 0.000 1.033 238 G HN 0.279 nan 8.290 nan 0.000 0.567 239 F N -1.112 119.105 119.950 0.446 0.000 2.551 239 F HA 0.522 5.047 4.527 -0.003 0.000 0.316 239 F C -0.129 175.879 175.800 0.346 0.000 1.089 239 F CA -0.986 57.220 58.000 0.343 0.000 0.915 239 F CB 2.535 41.675 39.000 0.232 0.000 1.186 239 F HN 0.141 nan 8.300 nan 0.000 0.456 240 V N 3.879 124.056 119.914 0.439 0.000 2.304 240 V HA 0.443 4.562 4.120 -0.003 0.000 0.269 240 V C -0.550 175.651 176.094 0.179 0.000 1.036 240 V CA -0.597 61.843 62.300 0.234 0.000 0.840 240 V CB 0.925 32.852 31.823 0.173 0.000 1.036 240 V HN 0.527 nan 8.190 nan 0.000 0.466 241 V N 4.009 124.004 119.914 0.136 0.000 2.409 241 V HA 0.588 4.706 4.120 -0.003 0.000 0.291 241 V C 0.928 177.033 176.094 0.019 0.000 1.020 241 V CA -0.607 61.741 62.300 0.079 0.000 0.848 241 V CB 1.716 33.603 31.823 0.108 0.000 0.990 241 V HN 0.862 nan 8.190 nan 0.000 0.430 242 G N 3.028 111.813 108.800 -0.026 0.000 2.353 242 G HA2 0.341 4.300 3.960 -0.003 0.000 0.239 242 G HA3 0.341 4.300 3.960 -0.003 0.000 0.239 242 G C 1.119 175.964 174.900 -0.092 0.000 1.295 242 G CA 0.299 45.366 45.100 -0.055 0.000 0.884 242 G HN 1.120 nan 8.290 nan 0.000 0.537 243 A N 2.782 125.559 122.820 -0.072 0.000 1.948 243 A HA -0.184 4.134 4.320 -0.003 0.000 0.220 243 A C 2.149 179.591 177.584 -0.236 0.000 1.177 243 A CA 1.935 53.933 52.037 -0.066 0.000 0.636 243 A CB -0.270 18.728 19.000 -0.004 0.000 0.815 243 A HN 0.788 nan 8.150 nan 0.000 0.449 244 N N -0.580 117.903 118.700 -0.361 0.000 2.322 244 N HA 0.053 4.791 4.740 -0.003 0.000 0.194 244 N C -0.170 174.794 175.510 -0.910 0.000 1.126 244 N CA 0.657 53.235 53.050 -0.786 0.000 0.845 244 N CB -0.418 37.857 38.487 -0.353 0.000 0.976 244 N HN 0.101 nan 8.380 nan 0.000 0.475 245 S N 1.199 116.574 115.700 -0.541 0.000 3.812 245 S HA 0.185 4.653 4.470 -0.003 0.000 0.195 245 S C 0.242 174.704 174.600 -0.230 0.000 1.460 245 S CA -0.739 57.263 58.200 -0.331 0.000 1.052 245 S CB -0.731 62.346 63.200 -0.205 0.000 1.385 245 S HN 0.308 nan 8.310 nan 0.000 0.490 246 Y N 1.149 121.459 120.300 0.016 0.000 2.128 246 Y HA -0.217 4.331 4.550 -0.003 0.000 0.284 246 Y C 2.238 178.166 175.900 0.048 0.000 1.154 246 Y CA 0.933 59.052 58.100 0.033 0.000 1.149 246 Y CB -0.267 38.213 38.460 0.033 0.000 0.976 246 Y HN 0.339 nan 8.280 nan 0.000 0.505 247 D N 0.298 120.800 120.400 0.170 0.000 2.104 247 D HA -0.166 4.472 4.640 -0.003 0.000 0.194 247 D C 1.877 178.267 176.300 0.150 0.000 0.994 247 D CA 1.684 55.768 54.000 0.140 0.000 0.830 247 D CB -0.277 40.577 40.800 0.091 0.000 0.959 247 D HN 0.455 nan 8.370 nan 0.000 0.452 248 E N -0.239 119.999 120.200 0.063 0.000 2.158 248 E HA -0.083 4.266 4.350 -0.003 0.000 0.191 248 E C 1.854 178.548 176.600 0.157 0.000 0.982 248 E CA 0.302 56.741 56.400 0.065 0.000 0.823 248 E CB -0.064 29.454 29.700 -0.303 0.000 0.766 248 E HN 0.097 nan 8.360 nan 0.000 0.468 249 M N 1.148 120.811 119.600 0.106 0.000 2.065 249 M HA -0.217 4.261 4.480 -0.003 0.000 0.259 249 M C 1.828 178.240 176.300 0.187 0.000 1.069 249 M CA 1.634 57.019 55.300 0.142 0.000 1.110 249 M CB -0.346 32.330 32.600 0.126 0.000 1.328 249 M HN 0.015 nan 8.290 nan 0.000 0.405 250 N N -0.890 117.923 118.700 0.188 0.000 2.058 250 N HA -0.238 4.500 4.740 -0.003 0.000 0.191 250 N C 1.981 177.602 175.510 0.185 0.000 1.037 250 N CA 1.911 55.064 53.050 0.171 0.000 0.848 250 N CB -0.574 38.006 38.487 0.155 0.000 1.021 250 N HN 0.592 nan 8.380 nan 0.000 0.422 251 Y N 1.665 122.040 120.300 0.125 0.000 2.114 251 Y HA -0.181 4.367 4.550 -0.003 0.000 0.282 251 Y C 2.455 178.449 175.900 0.158 0.000 1.165 251 Y CA 1.787 59.960 58.100 0.121 0.000 1.148 251 Y CB -0.351 38.192 38.460 0.138 0.000 0.972 251 Y HN 0.081 nan 8.280 nan 0.000 0.504 252 I N -0.365 120.445 120.570 0.400 0.000 2.179 252 I HA -0.320 3.849 4.170 -0.003 0.000 0.242 252 I C 2.519 178.822 176.117 0.310 0.000 1.088 252 I CA 1.687 63.233 61.300 0.410 0.000 1.357 252 I CB -0.372 37.850 38.000 0.369 0.000 1.051 252 I HN 0.114 nan 8.210 nan 0.000 0.409 253 R N 0.948 121.580 120.500 0.220 0.000 2.115 253 R HA -0.117 4.221 4.340 -0.003 0.000 0.230 253 R C 2.069 178.424 176.300 0.093 0.000 1.111 253 R CA 2.045 58.247 56.100 0.171 0.000 0.976 253 R CB -0.922 29.466 30.300 0.148 0.000 0.870 253 R HN 0.259 nan 8.270 nan 0.000 0.445 254 T N -0.529 114.037 114.554 0.021 0.000 2.770 254 T HA -0.120 4.229 4.350 -0.003 0.000 0.263 254 T C 1.318 175.930 174.700 -0.146 0.000 1.039 254 T CA 1.540 63.599 62.100 -0.069 0.000 1.142 254 T CB -0.521 68.274 68.868 -0.121 0.000 0.868 254 T HN 0.306 nan 8.240 nan 0.000 0.435 255 Y N 0.702 120.735 120.300 -0.445 0.000 2.365 255 Y HA 0.248 4.796 4.550 -0.003 0.000 0.293 255 Y C 0.062 175.586 175.900 -0.627 0.000 1.119 255 Y CA 0.070 57.766 58.100 -0.674 0.000 1.203 255 Y CB 0.140 37.943 38.460 -1.095 0.000 1.026 255 Y HN 0.084 nan 8.280 nan 0.000 0.549 256 F N 2.175 122.131 119.950 0.010 0.000 2.366 256 F HA 0.375 4.900 4.527 -0.003 0.000 0.328 256 F C -1.703 174.125 175.800 0.046 0.000 1.180 256 F CA -3.386 54.633 58.000 0.032 0.000 1.232 256 F CB 0.294 39.414 39.000 0.201 0.000 1.513 256 F HN -0.076 nan 8.300 nan 0.000 0.540 257 P HA -0.187 nan 4.420 nan 0.000 0.216 257 P C 0.553 177.948 177.300 0.158 0.000 1.153 257 P CA 1.569 64.728 63.100 0.098 0.000 0.858 257 P CB 0.378 32.096 31.700 0.030 0.000 0.789 258 N N -0.803 117.956 118.700 0.099 0.000 2.238 258 N HA 0.056 4.794 4.740 -0.003 0.000 0.222 258 N C 0.487 175.876 175.510 -0.201 0.000 1.133 258 N CA -0.098 52.918 53.050 -0.057 0.000 0.854 258 N CB -0.494 37.969 38.487 -0.038 0.000 1.041 258 N HN 0.310 nan 8.380 nan 0.000 0.510 259 C N -0.033 119.252 119.300 -0.025 0.000 2.656 259 C HA 0.375 4.833 4.460 -0.003 0.000 0.391 259 C C 0.505 175.364 174.990 -0.219 0.000 1.300 259 C CA -1.173 57.844 59.018 -0.003 0.000 2.302 259 C CB -0.991 26.933 27.740 0.306 0.000 2.655 259 C HN 0.274 nan 8.230 nan 0.000 0.656 260 Y N 1.744 121.873 120.300 -0.285 0.000 2.327 260 Y HA 0.618 5.166 4.550 -0.003 0.000 0.336 260 Y C 0.710 176.657 175.900 0.079 0.000 1.035 260 Y CA -0.222 57.691 58.100 -0.313 0.000 1.165 260 Y CB 0.582 38.442 38.460 -1.001 0.000 1.181 260 Y HN 0.521 nan 8.280 nan 0.000 0.494 261 I N 4.893 125.620 120.570 0.262 0.000 2.493 261 I HA 0.323 4.491 4.170 -0.003 0.000 0.298 261 I C -1.076 175.160 176.117 0.199 0.000 0.998 261 I CA -1.066 60.424 61.300 0.316 0.000 1.137 261 I CB 1.828 39.969 38.000 0.235 0.000 1.310 261 I HN 0.365 nan 8.210 nan 0.000 0.445 262 L N 5.114 126.370 121.223 0.056 0.000 2.333 262 L HA 0.580 4.919 4.340 -0.003 0.000 0.280 262 L C -0.553 176.288 176.870 -0.048 0.000 1.004 262 L CA 0.193 54.919 54.840 -0.190 0.000 0.820 262 L CB 1.836 43.459 42.059 -0.728 0.000 1.247 262 L HN 0.544 nan 8.230 nan 0.000 0.416 263 S N 6.810 122.491 115.700 -0.031 0.000 2.718 263 S HA 0.726 5.194 4.470 -0.003 0.000 0.294 263 S C -2.771 171.820 174.600 -0.015 0.000 1.157 263 S CA -1.105 57.097 58.200 0.002 0.000 1.121 263 S CB 0.794 64.012 63.200 0.031 0.000 1.015 263 S HN 0.596 nan 8.310 nan 0.000 0.479 264 P HA 0.624 nan 4.420 nan 0.000 0.285 264 P C 0.613 177.906 177.300 -0.013 0.000 1.280 264 P CA -0.020 63.071 63.100 -0.016 0.000 0.862 264 P CB 1.221 32.919 31.700 -0.002 0.000 1.153 265 G N 0.061 108.853 108.800 -0.013 0.000 2.184 265 G HA2 -0.211 3.748 3.960 -0.003 0.000 0.206 265 G HA3 -0.211 3.748 3.960 -0.003 0.000 0.206 265 G C 0.924 175.823 174.900 -0.003 0.000 0.995 265 G CA 0.038 45.133 45.100 -0.008 0.000 0.651 265 G HN 0.395 nan 8.290 nan 0.000 0.511 266 I N 1.671 122.240 120.570 -0.003 0.000 2.118 266 I HA -0.070 4.098 4.170 -0.003 0.000 0.241 266 I C 2.362 178.493 176.117 0.023 0.000 1.070 266 I CA 2.114 63.427 61.300 0.021 0.000 1.327 266 I CB -1.491 36.520 38.000 0.018 0.000 1.034 266 I HN 0.351 nan 8.210 nan 0.000 0.405 271 G N 1.158 110.013 108.800 0.092 0.000 2.750 271 G HA2 -0.099 3.859 3.960 -0.003 0.000 0.686 271 G HA3 -0.099 3.859 3.960 -0.003 0.000 0.686 271 G C -1.268 173.717 174.900 0.141 0.000 1.395 271 G CA 0.036 45.212 45.100 0.125 0.000 0.918 271 G HN 0.279 nan 8.290 nan 0.000 0.594 272 D N 1.567 122.076 120.400 0.181 0.000 2.453 272 D HA 0.380 5.018 4.640 -0.003 0.000 0.238 272 D C 1.530 177.920 176.300 0.151 0.000 1.088 272 D CA -0.676 53.407 54.000 0.139 0.000 0.854 272 D CB 1.179 42.031 40.800 0.088 0.000 1.076 272 D HN 0.335 nan 8.370 nan 0.000 0.533 273 L N 3.996 125.303 121.223 0.140 0.000 2.017 273 L HA -0.161 4.177 4.340 -0.003 0.000 0.208 273 L C 2.276 179.210 176.870 0.107 0.000 1.073 273 L CA 1.141 56.060 54.840 0.132 0.000 0.745 273 L CB -0.245 41.902 42.059 0.145 0.000 0.894 273 L HN 0.621 nan 8.230 nan 0.000 0.432 274 H N 0.169 119.256 119.070 0.028 0.000 2.353 274 H HA -0.256 4.298 4.556 -0.003 0.000 0.300 274 H C 2.213 177.538 175.328 -0.006 0.000 1.090 274 H CA 2.202 58.248 56.048 -0.003 0.000 1.327 274 H CB 0.218 29.961 29.762 -0.032 0.000 1.383 274 H HN 0.280 nan 8.280 nan 0.000 0.508 275 K N -0.353 120.038 120.400 -0.015 0.000 2.057 275 K HA -0.086 4.232 4.320 -0.003 0.000 0.206 275 K C 2.238 178.828 176.600 -0.017 0.000 1.050 275 K CA 1.663 57.870 56.287 -0.134 0.000 0.935 275 K CB 0.138 32.435 32.500 -0.338 0.000 0.715 275 K HN 0.207 nan 8.250 nan 0.000 0.439 276 T N 1.594 116.240 114.554 0.153 0.000 2.668 276 T HA -0.138 4.210 4.350 -0.003 0.000 0.262 276 T C 1.591 176.353 174.700 0.103 0.000 1.045 276 T CA 1.210 63.444 62.100 0.223 0.000 1.152 276 T CB -0.279 68.709 68.868 0.199 0.000 0.864 276 T HN 0.116 nan 8.240 nan 0.000 0.419 277 L N 1.312 122.562 121.223 0.044 0.000 2.042 277 L HA -0.095 4.244 4.340 -0.003 0.000 0.210 277 L C 2.429 179.316 176.870 0.027 0.000 1.076 277 L CA 1.925 56.790 54.840 0.041 0.000 0.749 277 L CB -1.409 40.664 42.059 0.025 0.000 0.893 277 L HN 0.234 nan 8.230 nan 0.000 0.432 278 T N -0.240 114.232 114.554 -0.137 0.000 2.821 278 T HA -0.122 4.226 4.350 -0.003 0.000 0.267 278 T C 1.762 176.462 174.700 0.001 0.000 1.046 278 T CA 1.412 63.416 62.100 -0.161 0.000 1.139 278 T CB -0.309 68.288 68.868 -0.451 0.000 0.871 278 T HN 0.394 nan 8.240 nan 0.000 0.454 279 N N 0.776 119.496 118.700 0.034 0.000 2.331 279 N HA -0.022 4.717 4.740 -0.003 0.000 0.180 279 N C 1.895 177.485 175.510 0.133 0.000 1.019 279 N CA 0.974 54.083 53.050 0.099 0.000 0.881 279 N CB -0.145 38.436 38.487 0.157 0.000 0.972 279 N HN 0.485 nan 8.380 nan 0.000 0.435 280 G N -1.013 107.871 108.800 0.140 0.000 3.126 280 G HA2 -0.052 3.907 3.960 -0.003 0.000 0.224 280 G HA3 -0.052 3.907 3.960 -0.003 0.000 0.224 280 G C 0.160 175.150 174.900 0.150 0.000 1.142 280 G CA -0.413 44.775 45.100 0.145 0.000 0.759 280 G HN 0.226 nan 8.290 nan 0.000 0.550 281 Y N 2.075 122.405 120.300 0.051 0.000 2.805 281 Y HA 0.278 4.826 4.550 -0.003 0.000 0.337 281 Y C 0.026 175.987 175.900 0.101 0.000 1.252 281 Y CA 0.000 58.133 58.100 0.055 0.000 1.515 281 Y CB 0.281 38.740 38.460 -0.000 0.000 1.305 281 Y HN 0.204 nan 8.280 nan 0.000 0.600 282 H N 5.862 124.385 119.070 -0.912 0.000 2.974 282 H HA 0.193 4.747 4.556 -0.003 0.000 0.366 282 H C 0.237 174.975 175.328 -0.984 0.000 1.155 282 H CA -0.295 55.315 56.048 -0.731 0.000 1.186 282 H CB 1.936 31.468 29.762 -0.382 0.000 1.799 282 H HN 0.860 nan 8.280 nan 0.000 0.541 283 K N 1.432 121.466 120.400 -0.611 0.000 2.152 283 K HA -0.013 4.306 4.320 -0.003 0.000 0.206 283 K C 0.169 176.785 176.600 0.026 0.000 1.048 283 K CA 1.196 57.400 56.287 -0.138 0.000 0.933 283 K CB 0.046 32.534 32.500 -0.019 0.000 0.721 283 K HN 0.105 nan 8.250 nan 0.000 0.447 284 S N 2.311 118.089 115.700 0.130 0.000 3.483 284 S HA 0.099 4.567 4.470 -0.003 0.000 0.274 284 S C -0.113 174.300 174.600 -0.312 0.000 1.289 284 S CA -0.858 57.229 58.200 -0.188 0.000 0.938 284 S CB -0.307 62.752 63.200 -0.235 0.000 1.453 284 S HN 0.422 nan 8.310 nan 0.000 0.494 285 Y N 0.838 121.066 120.300 -0.120 0.000 2.578 285 Y HA 0.116 4.664 4.550 -0.003 0.000 0.297 285 Y C 1.932 177.778 175.900 -0.090 0.000 1.176 285 Y CA -0.140 57.883 58.100 -0.129 0.000 1.315 285 Y CB -0.586 37.836 38.460 -0.064 0.000 1.031 285 Y HN 0.531 nan 8.280 nan 0.000 0.524 286 E N 2.045 122.113 120.200 -0.221 0.000 2.333 286 E HA -0.206 4.142 4.350 -0.003 0.000 0.198 286 E C 0.925 177.477 176.600 -0.081 0.000 1.007 286 E CA 1.000 57.344 56.400 -0.093 0.000 0.845 286 E CB -0.296 29.343 29.700 -0.102 0.000 0.766 286 E HN 0.586 nan 8.360 nan 0.000 0.507 287 K N 0.197 120.429 120.400 -0.281 0.000 2.487 287 K HA 0.077 4.395 4.320 -0.003 0.000 0.192 287 K C 0.360 176.880 176.600 -0.133 0.000 1.027 287 K CA 0.128 56.148 56.287 -0.446 0.000 1.054 287 K CB 0.202 32.216 32.500 -0.810 0.000 0.824 287 K HN 0.060 nan 8.250 nan 0.000 0.510 288 I N 1.324 121.884 120.570 -0.017 0.000 2.796 288 I HA 0.164 4.332 4.170 -0.003 0.000 0.279 288 I C -1.185 174.977 176.117 0.075 0.000 1.289 288 I CA -0.824 60.509 61.300 0.055 0.000 1.021 288 I CB 0.447 38.490 38.000 0.071 0.000 1.414 288 I HN -0.110 nan 8.210 nan 0.000 0.562 289 L N 5.788 127.052 121.223 0.067 0.000 2.367 289 L HA 0.371 4.709 4.340 -0.003 0.000 0.275 289 L C -0.224 176.656 176.870 0.016 0.000 1.129 289 L CA -0.172 54.695 54.840 0.045 0.000 0.839 289 L CB 0.517 42.591 42.059 0.025 0.000 1.133 289 L HN 0.282 nan 8.230 nan 0.000 0.453 290 I N 3.786 124.365 120.570 0.016 0.000 2.359 290 I HA 0.185 4.353 4.170 -0.003 0.000 0.284 290 I C -0.006 176.088 176.117 -0.039 0.000 1.018 290 I CA -0.149 61.151 61.300 -0.000 0.000 1.173 290 I CB 1.074 39.085 38.000 0.019 0.000 1.326 290 I HN 0.674 nan 8.210 nan 0.000 0.462 291 N N 7.680 126.348 118.700 -0.054 0.000 2.472 291 N HA 0.329 5.068 4.740 -0.003 0.000 0.277 291 N C -1.266 174.173 175.510 -0.118 0.000 1.081 291 N CA -0.296 52.707 53.050 -0.079 0.000 0.973 291 N CB 1.362 39.813 38.487 -0.060 0.000 1.105 291 N HN 0.327 nan 8.380 nan 0.000 0.470 292 I N 2.995 123.461 120.570 -0.172 0.000 2.439 292 I HA 0.267 4.436 4.170 -0.003 0.000 0.285 292 I C 1.027 177.030 176.117 -0.190 0.000 1.021 292 I CA -0.470 60.672 61.300 -0.264 0.000 1.091 292 I CB 0.975 38.662 38.000 -0.522 0.000 1.242 292 I HN 0.693 nan 8.210 nan 0.000 0.439 293 G N 5.857 114.575 108.800 -0.137 0.000 2.571 293 G HA2 0.093 4.051 3.960 -0.003 0.000 0.225 293 G HA3 0.093 4.051 3.960 -0.003 0.000 0.225 293 G C 1.199 176.062 174.900 -0.062 0.000 1.731 293 G CA -0.008 45.040 45.100 -0.086 0.000 0.858 293 G HN 0.496 nan 8.290 nan 0.000 0.611 294 R N 0.738 121.211 120.500 -0.044 0.000 2.148 294 R HA 0.094 4.432 4.340 -0.003 0.000 0.227 294 R C 2.713 179.029 176.300 0.026 0.000 1.103 294 R CA 0.917 57.015 56.100 -0.002 0.000 0.983 294 R CB -0.257 30.046 30.300 0.006 0.000 0.874 294 R HN 0.334 nan 8.270 nan 0.000 0.451 295 A N 0.752 123.575 122.820 0.006 0.000 2.070 295 A HA -0.106 4.213 4.320 -0.003 0.000 0.220 295 A C 1.920 179.582 177.584 0.130 0.000 1.159 295 A CA 1.163 53.246 52.037 0.076 0.000 0.656 295 A CB -0.243 18.790 19.000 0.055 0.000 0.800 295 A HN 0.201 nan 8.150 nan 0.000 0.453 296 I N -1.243 119.358 120.570 0.051 0.000 2.900 296 I HA -0.088 4.081 4.170 -0.003 0.000 0.251 296 I C 2.679 178.840 176.117 0.073 0.000 1.102 296 I CA 1.361 62.707 61.300 0.077 0.000 1.457 296 I CB -0.476 37.537 38.000 0.022 0.000 1.285 296 I HN 0.397 nan 8.210 nan 0.000 0.459 297 T N -1.541 113.050 114.554 0.061 0.000 2.995 297 T HA -0.091 4.257 4.350 -0.003 0.000 0.269 297 T C 1.667 176.478 174.700 0.186 0.000 1.091 297 T CA 1.067 63.233 62.100 0.108 0.000 1.128 297 T CB -0.157 68.786 68.868 0.124 0.000 0.891 297 T HN 0.062 nan 8.240 nan 0.000 0.492 298 K N 0.972 121.450 120.400 0.129 0.000 2.374 298 K HA 0.249 4.568 4.320 -0.003 0.000 0.196 298 K C 0.634 177.301 176.600 0.111 0.000 1.023 298 K CA -0.293 56.067 56.287 0.122 0.000 1.103 298 K CB 0.198 32.745 32.500 0.079 0.000 0.848 298 K HN 0.295 nan 8.250 nan 0.000 0.528 299 N N 1.332 120.102 118.700 0.116 0.000 2.497 299 N HA 0.024 4.762 4.740 -0.003 0.000 0.271 299 N C -1.929 173.626 175.510 0.077 0.000 1.142 299 N CA -1.322 51.793 53.050 0.107 0.000 0.965 299 N CB 1.234 39.805 38.487 0.140 0.000 1.077 299 N HN -0.088 nan 8.380 nan 0.000 0.462 300 P HA -0.090 nan 4.420 nan 0.000 0.225 300 P C -0.571 176.518 177.300 -0.351 0.000 1.148 300 P CA 1.274 64.255 63.100 -0.198 0.000 0.779 300 P CB -0.036 31.449 31.700 -0.358 0.000 0.780 301 Y N 0.266 120.642 120.300 0.126 0.000 2.915 301 Y HA 0.284 4.833 4.550 -0.003 0.000 0.350 301 Y C -1.299 174.652 175.900 0.086 0.000 1.061 301 Y CA -2.562 55.605 58.100 0.112 0.000 1.179 301 Y CB 0.717 39.226 38.460 0.082 0.000 1.180 301 Y HN -0.033 nan 8.280 nan 0.000 0.605 302 P HA -0.275 nan 4.420 nan 0.000 0.215 302 P C 1.475 178.824 177.300 0.081 0.000 1.157 302 P CA 1.514 64.660 63.100 0.075 0.000 0.868 302 P CB 0.450 32.103 31.700 -0.078 0.000 0.788 303 Q N 0.179 120.039 119.800 0.099 0.000 2.135 303 Q HA -0.205 4.133 4.340 -0.003 0.000 0.204 303 Q C 2.248 178.301 176.000 0.089 0.000 0.981 303 Q CA 1.870 57.758 55.803 0.141 0.000 0.856 303 Q CB -0.268 28.571 28.738 0.168 0.000 0.902 303 Q HN -0.040 nan 8.270 nan 0.000 0.425 304 K N -0.181 120.271 120.400 0.088 0.000 2.167 304 K HA 0.065 4.383 4.320 -0.003 0.000 0.203 304 K C 1.732 178.320 176.600 -0.018 0.000 1.052 304 K CA 1.097 57.395 56.287 0.019 0.000 0.956 304 K CB -0.295 32.230 32.500 0.042 0.000 0.735 304 K HN 0.317 nan 8.250 nan 0.000 0.451 305 A N 0.429 123.284 122.820 0.059 0.000 1.930 305 A HA -0.018 4.300 4.320 -0.003 0.000 0.217 305 A C 2.305 179.955 177.584 0.110 0.000 1.175 305 A CA 1.796 53.889 52.037 0.092 0.000 0.627 305 A CB -0.866 18.240 19.000 0.178 0.000 0.815 305 A HN 0.356 nan 8.150 nan 0.000 0.443 306 A N -0.784 122.055 122.820 0.031 0.000 1.873 306 A HA -0.195 4.124 4.320 -0.003 0.000 0.215 306 A C 2.203 179.560 177.584 -0.379 0.000 1.186 306 A CA 1.713 53.728 52.037 -0.036 0.000 0.616 306 A CB -0.665 18.350 19.000 0.025 0.000 0.823 306 A HN 0.635 nan 8.150 nan 0.000 0.442 307 Q N -0.936 118.374 119.800 -0.818 0.000 2.077 307 Q HA -0.261 4.078 4.340 -0.003 0.000 0.206 307 Q C 2.123 177.933 176.000 -0.318 0.000 0.989 307 Q CA 2.161 57.380 55.803 -0.974 0.000 0.853 307 Q CB -0.223 28.148 28.738 -0.611 0.000 0.907 307 Q HN 0.714 nan 8.270 nan 0.000 0.418 308 M N -0.720 118.745 119.600 -0.225 0.000 2.117 308 M HA -0.216 4.262 4.480 -0.003 0.000 0.262 308 M C 1.492 177.657 176.300 -0.226 0.000 1.065 308 M CA 1.608 56.777 55.300 -0.219 0.000 1.114 308 M CB -0.086 32.338 32.600 -0.294 0.000 1.361 308 M HN 0.285 nan 8.290 nan 0.000 0.408 309 Y N -1.199 119.069 120.300 -0.053 0.000 2.220 309 Y HA -0.253 4.295 4.550 -0.003 0.000 0.291 309 Y C 2.238 178.143 175.900 0.007 0.000 1.129 309 Y CA 1.967 60.055 58.100 -0.019 0.000 1.161 309 Y CB -1.128 37.323 38.460 -0.015 0.000 0.997 309 Y HN 0.320 nan 8.280 nan 0.000 0.522 310 Y N 1.304 121.616 120.300 0.020 0.000 2.114 310 Y HA -0.341 4.207 4.550 -0.003 0.000 0.282 310 Y C 1.984 177.887 175.900 0.005 0.000 1.165 310 Y CA 2.093 60.202 58.100 0.015 0.000 1.148 310 Y CB -0.346 38.116 38.460 0.003 0.000 0.972 310 Y HN 0.097 nan 8.280 nan 0.000 0.504 311 D N -0.296 120.171 120.400 0.112 0.000 2.117 311 D HA -0.172 4.466 4.640 -0.003 0.000 0.198 311 D C 2.140 178.412 176.300 -0.046 0.000 0.982 311 D CA 1.433 55.449 54.000 0.027 0.000 0.828 311 D CB -0.392 40.430 40.800 0.036 0.000 0.967 311 D HN 0.553 nan 8.370 nan 0.000 0.464 312 Q N 0.138 119.914 119.800 -0.041 0.000 2.061 312 Q HA -0.114 4.224 4.340 -0.003 0.000 0.204 312 Q C 2.493 178.478 176.000 -0.025 0.000 0.984 312 Q CA 0.861 56.644 55.803 -0.033 0.000 0.846 312 Q CB -0.070 28.652 28.738 -0.026 0.000 0.902 312 Q HN 0.340 nan 8.270 nan 0.000 0.421 313 I N 0.978 121.531 120.570 -0.028 0.000 2.208 313 I HA -0.322 3.846 4.170 -0.003 0.000 0.245 313 I C 1.933 177.962 176.117 -0.147 0.000 1.097 313 I CA 1.145 62.407 61.300 -0.064 0.000 1.363 313 I CB -0.440 37.523 38.000 -0.062 0.000 1.051 313 I HN 0.300 nan 8.210 nan 0.000 0.413 314 N N 0.824 119.389 118.700 -0.224 0.000 2.104 314 N HA -0.186 4.552 4.740 -0.003 0.000 0.190 314 N C 1.971 177.391 175.510 -0.149 0.000 1.024 314 N CA 1.317 54.218 53.050 -0.247 0.000 0.853 314 N CB -0.153 38.143 38.487 -0.317 0.000 1.008 314 N HN 0.356 nan 8.380 nan 0.000 0.424 315 A N 1.356 124.118 122.820 -0.098 0.000 1.933 315 A HA -0.098 4.221 4.320 -0.003 0.000 0.218 315 A C 2.138 179.691 177.584 -0.051 0.000 1.175 315 A CA 1.011 53.009 52.037 -0.064 0.000 0.628 315 A CB -0.474 18.498 19.000 -0.046 0.000 0.814 315 A HN 0.172 nan 8.150 nan 0.000 0.444 316 I N -0.552 119.997 120.570 -0.035 0.000 2.233 316 I HA -0.202 3.966 4.170 -0.003 0.000 0.243 316 I C 2.338 178.400 176.117 -0.091 0.000 1.093 316 I CA 0.847 62.153 61.300 0.009 0.000 1.380 316 I CB -0.291 37.734 38.000 0.042 0.000 1.067 316 I HN 0.267 nan 8.210 nan 0.000 0.413 317 L N 0.536 121.678 121.223 -0.134 0.000 2.012 317 L HA -0.251 4.088 4.340 -0.003 0.000 0.210 317 L C 2.691 179.459 176.870 -0.171 0.000 1.073 317 L CA 1.273 56.005 54.840 -0.180 0.000 0.748 317 L CB -0.767 41.094 42.059 -0.331 0.000 0.891 317 L HN 0.226 nan 8.230 nan 0.000 0.431 318 K N 0.527 120.846 120.400 -0.134 0.000 2.034 318 K HA -0.304 4.014 4.320 -0.003 0.000 0.214 318 K C 2.091 178.631 176.600 -0.101 0.000 1.051 318 K CA 2.148 58.378 56.287 -0.095 0.000 0.931 318 K CB -0.311 32.145 32.500 -0.073 0.000 0.715 318 K HN 0.381 nan 8.250 nan 0.000 0.446 319 Q N 0.054 119.795 119.800 -0.098 0.000 2.050 319 Q HA -0.142 4.196 4.340 -0.003 0.000 0.202 319 Q C 1.865 177.768 176.000 -0.161 0.000 0.980 319 Q CA 1.557 57.306 55.803 -0.089 0.000 0.840 319 Q CB -0.029 28.692 28.738 -0.029 0.000 0.898 319 Q HN 0.362 nan 8.270 nan 0.000 0.424 320 N N -0.030 118.491 118.700 -0.297 0.000 2.166 320 N HA -0.147 4.591 4.740 -0.003 0.000 0.186 320 N C 1.737 176.943 175.510 -0.507 0.000 1.019 320 N CA 1.244 53.938 53.050 -0.595 0.000 0.856 320 N CB -0.151 37.593 38.487 -1.237 0.000 0.993 320 N HN 0.345 nan 8.380 nan 0.000 0.426 321 M N 0.031 119.461 119.600 -0.283 0.000 2.099 321 M HA -0.052 4.426 4.480 -0.003 0.000 0.262 321 M C -0.300 175.970 176.300 -0.050 0.000 1.067 321 M CA 1.390 56.651 55.300 -0.066 0.000 1.124 321 M CB 0.394 33.000 32.600 0.010 0.000 1.353 321 M HN -0.043 nan 8.290 nan 0.000 0.410 322 E N -1.026 119.133 120.200 -0.068 0.000 2.500 322 E HA 0.124 4.472 4.350 -0.003 0.000 0.288 322 E C -1.339 175.230 176.600 -0.052 0.000 1.147 322 E CA -0.155 56.210 56.400 -0.059 0.000 0.916 322 E CB 1.197 30.877 29.700 -0.034 0.000 1.181 322 E HN 0.197 nan 8.360 nan 0.000 0.433 323 S N 0.000 115.670 115.700 -0.050 0.000 2.498 323 S HA 0.000 4.468 4.470 -0.003 0.000 0.327 323 S CA 0.000 58.168 58.200 -0.054 0.000 1.107 323 S CB 0.000 63.169 63.200 -0.051 0.000 0.593 323 S HN 0.000 nan 8.310 nan 0.000 0.517