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 2q8z_1_B 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 IFQKNLSLDN KQAYVIMAQE ALNMSSYLNL EQNNEFIGFV VGANSYDEMN DATA SEQUENCE YIRTYFPNCY ILSPGIGAQN GDLHKTLTNG YHKSYEKILI NIGRAITKNP DATA SEQUENCE YPQKAAQMYY DQINAILKQN M 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 0.000 176.332 176.300 0.053 0.000 1.140 1 M CA 0.000 55.318 55.300 0.030 0.000 0.988 1 M CB 0.000 32.606 32.600 0.010 0.000 1.302 2 G N -0.155 108.671 108.800 0.044 0.000 2.634 2 G HA2 0.320 4.282 3.960 0.003 0.000 0.255 2 G HA3 0.320 4.282 3.960 0.003 0.000 0.255 2 G C -0.080 174.915 174.900 0.159 0.000 1.205 2 G CA -0.262 44.881 45.100 0.072 0.000 0.884 2 G HN 0.503 nan 8.290 nan 0.000 0.549 3 F N 0.101 120.044 119.950 -0.013 0.000 2.202 3 F HA -0.056 4.472 4.527 0.003 0.000 0.301 3 F C 2.554 178.408 175.800 0.090 0.000 1.082 3 F CA 1.446 59.461 58.000 0.024 0.000 1.313 3 F CB -0.025 38.935 39.000 -0.067 0.000 1.024 3 F HN 0.457 nan 8.300 nan 0.000 0.495 4 K N -0.577 119.875 120.400 0.086 0.000 2.097 4 K HA -0.133 4.189 4.320 0.003 0.000 0.206 4 K C 2.033 178.621 176.600 -0.020 0.000 1.049 4 K CA 1.612 57.899 56.287 0.001 0.000 0.933 4 K CB -0.360 32.165 32.500 0.042 0.000 0.717 4 K HN 0.183 nan 8.250 nan 0.000 0.442 5 V N 1.184 121.105 119.914 0.012 0.000 2.407 5 V HA -0.163 3.959 4.120 0.003 0.000 0.245 5 V C 2.185 178.281 176.094 0.003 0.000 1.041 5 V CA 1.346 63.649 62.300 0.004 0.000 1.040 5 V CB -0.293 31.538 31.823 0.013 0.000 0.671 5 V HN 0.248 nan 8.190 nan 0.000 0.455 6 K N -0.087 120.338 120.400 0.043 0.000 2.044 6 K HA -0.178 4.144 4.320 0.003 0.000 0.210 6 K C 2.144 178.747 176.600 0.005 0.000 1.049 6 K CA 1.625 57.952 56.287 0.066 0.000 0.927 6 K CB -0.243 32.383 32.500 0.210 0.000 0.713 6 K HN 0.342 nan 8.250 nan 0.000 0.443 7 L N 0.411 121.568 121.223 -0.110 0.000 2.056 7 L HA -0.184 4.158 4.340 0.003 0.000 0.207 7 L C 2.616 179.430 176.870 -0.092 0.000 1.078 7 L CA 1.315 56.064 54.840 -0.153 0.000 0.749 7 L CB -0.400 41.473 42.059 -0.311 0.000 0.901 7 L HN 0.364 nan 8.230 nan 0.000 0.433 8 E N 0.542 120.690 120.200 -0.086 0.000 2.051 8 E HA -0.246 4.106 4.350 0.003 0.000 0.192 8 E C 2.128 178.688 176.600 -0.067 0.000 0.991 8 E CA 1.277 57.623 56.400 -0.090 0.000 0.799 8 E CB 0.145 29.803 29.700 -0.070 0.000 0.748 8 E HN 0.383 nan 8.360 nan 0.000 0.449 9 K N 0.123 120.501 120.400 -0.038 0.000 2.057 9 K HA -0.169 4.153 4.320 0.003 0.000 0.206 9 K C 2.418 179.012 176.600 -0.011 0.000 1.050 9 K CA 1.202 57.476 56.287 -0.022 0.000 0.935 9 K CB -0.192 32.301 32.500 -0.011 0.000 0.715 9 K HN 0.022 nan 8.250 nan 0.000 0.439 10 R N 1.499 121.998 120.500 -0.002 0.000 2.092 10 R HA -0.083 4.259 4.340 0.003 0.000 0.231 10 R C 2.341 178.657 176.300 0.027 0.000 1.119 10 R CA 1.109 57.222 56.100 0.022 0.000 0.970 10 R CB -0.064 30.263 30.300 0.045 0.000 0.864 10 R HN 0.030 nan 8.270 nan 0.000 0.440 11 R N 0.239 120.732 120.500 -0.012 0.000 2.105 11 R HA -0.130 4.212 4.340 0.003 0.000 0.239 11 R C 1.323 177.615 176.300 -0.013 0.000 1.135 11 R CA 1.817 57.896 56.100 -0.035 0.000 0.967 11 R CB -0.238 29.941 30.300 -0.202 0.000 0.861 11 R HN 0.309 nan 8.270 nan 0.000 0.442 12 N N 0.386 119.068 118.700 -0.029 0.000 2.223 12 N HA -0.131 4.611 4.740 0.003 0.000 0.185 12 N C 1.402 176.932 175.510 0.033 0.000 1.016 12 N CA 1.440 54.487 53.050 -0.004 0.000 0.863 12 N CB -0.162 38.315 38.487 -0.017 0.000 0.983 12 N HN 0.318 nan 8.380 nan 0.000 0.429 13 A N 0.436 123.280 122.820 0.039 0.000 2.021 13 A HA 0.104 4.426 4.320 0.003 0.000 0.216 13 A C 1.919 179.554 177.584 0.085 0.000 1.163 13 A CA 0.638 52.705 52.037 0.049 0.000 0.676 13 A CB -0.145 18.874 19.000 0.032 0.000 0.818 13 A HN 0.409 nan 8.150 nan 0.000 0.453 14 I N -6.171 114.473 120.570 0.124 0.000 4.439 14 I HA 0.329 4.501 4.170 0.003 0.000 0.331 14 I C -0.165 176.126 176.117 0.291 0.000 1.345 14 I CA 0.038 61.460 61.300 0.203 0.000 1.193 14 I CB -0.285 37.831 38.000 0.193 0.000 1.221 14 I HN 0.185 nan 8.210 nan 0.000 0.429 15 N N 1.721 120.563 118.700 0.237 0.000 2.714 15 N HA -0.187 4.555 4.740 0.003 0.000 0.253 15 N C -0.075 175.575 175.510 0.233 0.000 1.024 15 N CA 1.073 54.292 53.050 0.283 0.000 0.726 15 N CB -1.010 37.594 38.487 0.195 0.000 0.908 15 N HN 0.703 nan 8.380 nan 0.000 0.542 16 T N -1.709 113.053 114.554 0.346 0.000 2.762 16 T HA 0.561 4.913 4.350 0.003 0.000 0.301 16 T C -0.074 174.823 174.700 0.328 0.000 1.299 16 T CA -0.173 62.041 62.100 0.190 0.000 1.005 16 T CB 0.982 69.932 68.868 0.138 0.000 1.377 16 T HN 0.369 nan 8.240 nan 0.000 0.504 17 C N 2.221 121.641 119.300 0.200 0.000 2.976 17 C HA 0.656 5.118 4.460 0.003 0.000 0.274 17 C C 0.293 175.348 174.990 0.108 0.000 1.487 17 C CA -0.801 58.334 59.018 0.196 0.000 1.789 17 C CB -1.905 25.973 27.740 0.229 0.000 2.771 17 C HN 0.705 nan 8.230 nan 0.000 0.551 18 L N 2.243 123.529 121.223 0.105 0.000 2.513 18 L HA 0.330 4.672 4.340 0.003 0.000 0.272 18 L C 0.094 176.962 176.870 -0.003 0.000 1.187 18 L CA 0.264 55.138 54.840 0.057 0.000 0.895 18 L CB 0.131 42.258 42.059 0.114 0.000 1.147 18 L HN 0.637 nan 8.230 nan 0.000 0.483 19 C N 7.372 126.636 119.300 -0.060 0.000 2.281 19 C HA 0.524 4.986 4.460 0.003 0.000 0.323 19 C C 0.120 174.984 174.990 -0.210 0.000 1.270 19 C CA -1.037 57.915 59.018 -0.111 0.000 1.559 19 C CB -0.841 26.867 27.740 -0.053 0.000 2.239 19 C HN 0.726 nan 8.230 nan 0.000 0.488 20 I N 6.047 126.373 120.570 -0.408 0.000 2.325 20 I HA 0.327 4.499 4.170 0.003 0.000 0.291 20 I C 1.190 177.156 176.117 -0.252 0.000 1.019 20 I CA 0.232 61.271 61.300 -0.435 0.000 1.302 20 I CB 0.988 38.530 38.000 -0.764 0.000 1.401 20 I HN 0.873 nan 8.210 nan 0.000 0.485 21 G N 6.806 115.534 108.800 -0.121 0.000 2.355 21 G HA2 0.436 4.398 3.960 0.003 0.000 0.276 21 G HA3 0.436 4.398 3.960 0.003 0.000 0.276 21 G C -0.835 174.081 174.900 0.025 0.000 1.198 21 G CA -0.326 44.760 45.100 -0.024 0.000 0.876 21 G HN 0.428 nan 8.290 nan 0.000 0.478 22 L N 2.415 123.707 121.223 0.115 0.000 2.356 22 L HA 0.505 4.847 4.340 0.003 0.000 0.264 22 L C -1.053 175.897 176.870 0.132 0.000 1.029 22 L CA -0.856 54.073 54.840 0.148 0.000 0.897 22 L CB 1.260 43.459 42.059 0.234 0.000 1.256 22 L HN 0.291 nan 8.230 nan 0.000 0.444 23 D N 5.488 125.815 120.400 -0.122 0.000 2.502 23 D HA 0.334 4.976 4.640 0.003 0.000 0.301 23 D C -2.585 173.367 176.300 -0.579 0.000 1.202 23 D CA -1.203 52.411 54.000 -0.645 0.000 0.878 23 D CB 1.044 41.092 40.800 -1.253 0.000 1.062 23 D HN 0.291 nan 8.370 nan 0.000 0.499 24 P HA 0.142 nan 4.420 nan 0.000 0.276 24 P C -0.282 177.018 177.300 -0.001 0.000 1.243 24 P CA -0.373 62.724 63.100 -0.004 0.000 0.768 24 P CB 0.918 32.721 31.700 0.172 0.000 0.856 25 D N 0.446 120.858 120.400 0.020 0.000 2.437 25 D HA 0.119 4.761 4.640 0.003 0.000 0.259 25 D C 1.045 177.329 176.300 -0.026 0.000 1.118 25 D CA -0.706 53.373 54.000 0.132 0.000 1.017 25 D CB 0.525 41.456 40.800 0.218 0.000 1.120 25 D HN 0.319 nan 8.370 nan 0.000 0.541 26 E N -0.254 119.985 120.200 0.065 0.000 2.085 26 E HA -0.245 4.107 4.350 0.003 0.000 0.194 26 E C 1.525 178.092 176.600 -0.054 0.000 0.994 26 E CA 1.331 57.754 56.400 0.038 0.000 0.801 26 E CB 0.080 29.843 29.700 0.105 0.000 0.743 26 E HN 0.417 nan 8.360 nan 0.000 0.453 27 K N 0.306 120.679 120.400 -0.044 0.000 2.103 27 K HA -0.160 4.162 4.320 0.003 0.000 0.207 27 K C 1.796 178.316 176.600 -0.132 0.000 1.048 27 K CA 1.539 57.787 56.287 -0.065 0.000 0.930 27 K CB -0.019 32.462 32.500 -0.033 0.000 0.716 27 K HN 0.205 nan 8.250 nan 0.000 0.444 28 D N 0.803 121.078 120.400 -0.209 0.000 2.144 28 D HA -0.126 4.516 4.640 0.003 0.000 0.200 28 D C 1.912 177.849 176.300 -0.605 0.000 0.978 28 D CA 1.084 54.839 54.000 -0.409 0.000 0.833 28 D CB -0.134 40.343 40.800 -0.538 0.000 0.961 28 D HN 0.212 nan 8.370 nan 0.000 0.470 29 I N 1.124 121.388 120.570 -0.510 0.000 2.233 29 I HA -0.193 3.979 4.170 0.003 0.000 0.243 29 I C 2.295 178.323 176.117 -0.147 0.000 1.093 29 I CA 1.009 62.067 61.300 -0.403 0.000 1.380 29 I CB -0.166 37.576 38.000 -0.431 0.000 1.067 29 I HN -0.088 nan 8.210 nan 0.000 0.413 30 E N 0.761 120.890 120.200 -0.118 0.000 2.077 30 E HA -0.223 4.129 4.350 0.003 0.000 0.193 30 E C 1.872 178.409 176.600 -0.104 0.000 0.989 30 E CA 1.409 57.757 56.400 -0.087 0.000 0.800 30 E CB -0.261 29.400 29.700 -0.066 0.000 0.746 30 E HN 0.492 nan 8.360 nan 0.000 0.452 31 N N -0.086 118.553 118.700 -0.100 0.000 2.104 31 N HA -0.184 4.558 4.740 0.003 0.000 0.190 31 N C 1.591 177.078 175.510 -0.039 0.000 1.024 31 N CA 0.918 53.923 53.050 -0.074 0.000 0.853 31 N CB -0.133 38.317 38.487 -0.061 0.000 1.008 31 N HN 0.058 nan 8.380 nan 0.000 0.424 32 F N 1.351 121.190 119.950 -0.184 0.000 2.102 32 F HA -0.093 4.437 4.527 0.004 0.000 0.298 32 F C 2.210 177.943 175.800 -0.112 0.000 1.105 32 F CA 1.285 59.230 58.000 -0.090 0.000 1.239 32 F CB -0.273 38.729 39.000 0.003 0.000 0.991 32 F HN 0.030 nan 8.300 nan 0.000 0.474 33 M N 0.053 119.535 119.600 -0.196 0.000 2.089 33 M HA -0.308 4.175 4.480 0.003 0.000 0.257 33 M C 2.219 178.268 176.300 -0.418 0.000 1.071 33 M CA 2.025 56.991 55.300 -0.555 0.000 1.096 33 M CB -0.620 31.662 32.600 -0.530 0.000 1.330 33 M HN 0.148 nan 8.290 nan 0.000 0.403 34 K N -0.314 119.922 120.400 -0.273 0.000 2.001 34 K HA -0.123 4.199 4.320 0.003 0.000 0.208 34 K C 1.654 178.110 176.600 -0.239 0.000 1.048 34 K CA 1.340 57.495 56.287 -0.220 0.000 0.932 34 K CB -0.316 32.095 32.500 -0.147 0.000 0.715 34 K HN 0.288 nan 8.250 nan 0.000 0.437 35 N N 1.293 119.855 118.700 -0.229 0.000 2.069 35 N HA -0.167 4.575 4.740 0.003 0.000 0.191 35 N C 1.587 176.899 175.510 -0.331 0.000 1.031 35 N CA 1.155 54.066 53.050 -0.232 0.000 0.852 35 N CB -0.261 38.113 38.487 -0.188 0.000 1.018 35 N HN 0.167 nan 8.380 nan 0.000 0.423 36 E N 0.963 120.884 120.200 -0.466 0.000 2.204 36 E HA -0.105 4.247 4.350 0.003 0.000 0.195 36 E C 1.679 177.793 176.600 -0.810 0.000 0.990 36 E CA 0.734 56.805 56.400 -0.548 0.000 0.821 36 E CB -0.022 29.393 29.700 -0.474 0.000 0.750 36 E HN 0.488 nan 8.360 nan 0.000 0.477 37 K N 0.749 120.748 120.400 -0.668 0.000 1.984 37 K HA -0.117 4.205 4.320 0.003 0.000 0.209 37 K C 2.056 178.402 176.600 -0.425 0.000 1.046 37 K CA 1.134 57.039 56.287 -0.636 0.000 0.934 37 K CB -0.190 32.117 32.500 -0.322 0.000 0.717 37 K HN 0.094 nan 8.250 nan 0.000 0.438 38 E N 0.605 120.634 120.200 -0.285 0.000 2.339 38 E HA -0.188 4.165 4.350 0.003 0.000 0.201 38 E C 0.640 177.136 176.600 -0.173 0.000 1.015 38 E CA 0.965 57.252 56.400 -0.187 0.000 0.841 38 E CB -0.083 29.533 29.700 -0.141 0.000 0.754 38 E HN 0.243 nan 8.360 nan 0.000 0.508 39 N N -0.207 118.351 118.700 -0.236 0.000 2.197 39 N HA 0.048 4.791 4.740 0.003 0.000 0.228 39 N C -0.580 174.837 175.510 -0.156 0.000 1.212 39 N CA -0.073 52.878 53.050 -0.164 0.000 0.883 39 N CB 0.684 39.083 38.487 -0.146 0.000 1.107 39 N HN -0.024 nan 8.380 nan 0.000 0.519 40 N N 0.481 119.046 118.700 -0.225 0.000 2.747 40 N HA -0.267 4.475 4.740 0.003 0.000 0.249 40 N C -1.155 174.353 175.510 -0.003 0.000 1.107 40 N CA 0.464 53.444 53.050 -0.118 0.000 0.707 40 N CB -1.797 36.683 38.487 -0.011 0.000 1.054 40 N HN 0.388 nan 8.380 nan 0.000 0.555 41 Y N -3.604 116.667 120.300 -0.047 0.000 3.589 41 Y HA -0.359 4.192 4.550 0.003 0.000 0.218 41 Y C 1.541 177.412 175.900 -0.048 0.000 1.234 41 Y CA 0.807 58.874 58.100 -0.056 0.000 1.576 41 Y CB -2.150 36.304 38.460 -0.009 0.000 1.487 41 Y HN 0.449 nan 8.280 nan 0.000 0.616 42 N N 1.051 119.764 118.700 0.023 0.000 2.069 42 N HA -0.193 4.549 4.740 0.003 0.000 0.191 42 N C 1.466 177.016 175.510 0.067 0.000 1.031 42 N CA 2.284 55.359 53.050 0.043 0.000 0.852 42 N CB -0.118 38.384 38.487 0.025 0.000 1.018 42 N HN 0.482 nan 8.380 nan 0.000 0.423 43 N N 0.140 118.860 118.700 0.033 0.000 2.142 43 N HA -0.074 4.668 4.740 0.003 0.000 0.186 43 N C 1.845 177.455 175.510 0.166 0.000 1.023 43 N CA 0.933 54.044 53.050 0.101 0.000 0.852 43 N CB -0.259 38.196 38.487 -0.053 0.000 0.998 43 N HN 0.384 nan 8.380 nan 0.000 0.424 44 I N 1.553 122.189 120.570 0.111 0.000 2.226 44 I HA -0.249 3.923 4.170 0.003 0.000 0.245 44 I C 2.166 178.295 176.117 0.020 0.000 1.100 44 I CA 1.200 62.506 61.300 0.011 0.000 1.374 44 I CB -0.093 37.814 38.000 -0.155 0.000 1.057 44 I HN 0.046 nan 8.210 nan 0.000 0.413 45 K N 0.697 121.134 120.400 0.061 0.000 2.063 45 K HA -0.226 4.096 4.320 0.003 0.000 0.208 45 K C 2.141 178.789 176.600 0.080 0.000 1.048 45 K CA 1.518 57.844 56.287 0.065 0.000 0.928 45 K CB -0.140 32.404 32.500 0.073 0.000 0.713 45 K HN 0.204 nan 8.250 nan 0.000 0.442 46 K N 0.538 121.000 120.400 0.104 0.000 2.032 46 K HA -0.135 4.187 4.320 0.003 0.000 0.209 46 K C 1.861 178.537 176.600 0.127 0.000 1.048 46 K CA 1.534 57.891 56.287 0.117 0.000 0.927 46 K CB -0.124 32.465 32.500 0.149 0.000 0.712 46 K HN 0.120 nan 8.250 nan 0.000 0.441 47 N N 1.099 119.899 118.700 0.167 0.000 2.094 47 N HA -0.174 4.568 4.740 0.003 0.000 0.191 47 N C 1.737 177.325 175.510 0.130 0.000 1.023 47 N CA 1.157 54.316 53.050 0.183 0.000 0.857 47 N CB -0.314 38.382 38.487 0.348 0.000 1.013 47 N HN 0.163 nan 8.380 nan 0.000 0.426 48 L N 0.621 121.919 121.223 0.125 0.000 2.275 48 L HA -0.060 4.282 4.340 0.003 0.000 0.215 48 L C 1.875 178.779 176.870 0.056 0.000 1.119 48 L CA 0.898 55.796 54.840 0.097 0.000 0.790 48 L CB -0.161 41.949 42.059 0.084 0.000 0.919 48 L HN 0.125 nan 8.230 nan 0.000 0.443 49 K N -0.363 120.068 120.400 0.052 0.000 2.296 49 K HA 0.003 4.325 4.320 0.003 0.000 0.200 49 K C 0.342 176.948 176.600 0.011 0.000 1.048 49 K CA 0.218 56.522 56.287 0.029 0.000 0.966 49 K CB 0.155 32.675 32.500 0.033 0.000 0.754 49 K HN 0.234 nan 8.250 nan 0.000 0.466 50 E N 1.648 121.863 120.200 0.026 0.000 2.373 50 E HA -0.057 4.295 4.350 0.003 0.000 0.267 50 E C 0.793 177.367 176.600 -0.043 0.000 1.032 50 E CA 0.182 56.589 56.400 0.011 0.000 0.889 50 E CB 0.925 30.676 29.700 0.084 0.000 0.984 50 E HN 0.234 nan 8.360 nan 0.000 0.425 51 K N 1.609 121.920 120.400 -0.148 0.000 2.103 51 K HA -0.119 4.203 4.320 0.003 0.000 0.204 51 K C 1.247 177.664 176.600 -0.305 0.000 1.052 51 K CA 1.154 57.273 56.287 -0.280 0.000 0.945 51 K CB -0.216 32.013 32.500 -0.452 0.000 0.722 51 K HN 0.337 nan 8.250 nan 0.000 0.443 52 Y N 1.558 121.796 120.300 -0.103 0.000 2.583 52 Y HA 0.096 4.648 4.550 0.004 0.000 0.293 52 Y C 1.982 177.868 175.900 -0.024 0.000 1.157 52 Y CA -0.340 57.664 58.100 -0.159 0.000 1.315 52 Y CB -0.312 37.880 38.460 -0.446 0.000 1.021 52 Y HN 0.054 nan 8.280 nan 0.000 0.536 53 I N 0.241 120.893 120.570 0.137 0.000 2.530 53 I HA -0.337 3.836 4.170 0.003 0.000 0.257 53 I C 1.443 177.569 176.117 0.015 0.000 1.179 53 I CA 1.309 62.583 61.300 -0.044 0.000 1.440 53 I CB -0.047 37.861 38.000 -0.153 0.000 1.087 53 I HN 0.244 nan 8.210 nan 0.000 0.440 54 N N 1.009 119.728 118.700 0.031 0.000 2.521 54 N HA -0.049 4.693 4.740 0.003 0.000 0.188 54 N C 0.446 175.993 175.510 0.063 0.000 1.146 54 N CA 0.646 53.718 53.050 0.036 0.000 0.893 54 N CB -0.161 38.327 38.487 0.002 0.000 0.975 54 N HN 0.531 nan 8.380 nan 0.000 0.451 55 N N -0.379 118.379 118.700 0.098 0.000 2.187 55 N HA 0.029 4.771 4.740 0.003 0.000 0.212 55 N C 0.005 175.574 175.510 0.099 0.000 1.152 55 N CA -0.198 52.917 53.050 0.107 0.000 0.872 55 N CB 1.080 39.663 38.487 0.160 0.000 1.025 55 N HN -0.029 nan 8.380 nan 0.000 0.514 56 V N -2.011 117.972 119.914 0.114 0.000 2.881 56 V HA 0.313 4.435 4.120 0.003 0.000 0.303 56 V C 1.096 177.252 176.094 0.103 0.000 1.070 56 V CA -0.218 62.161 62.300 0.131 0.000 1.074 56 V CB 1.700 33.647 31.823 0.208 0.000 1.012 56 V HN -0.032 nan 8.190 nan 0.000 0.482 57 S N 2.343 118.092 115.700 0.082 0.000 2.425 57 S HA 0.299 4.771 4.470 0.003 0.000 0.225 57 S C 0.648 175.298 174.600 0.083 0.000 1.024 57 S CA 0.612 58.845 58.200 0.055 0.000 0.951 57 S CB -0.214 62.989 63.200 0.005 0.000 0.796 57 S HN 0.654 nan 8.310 nan 0.000 0.498 58 I N 2.015 122.661 120.570 0.125 0.000 2.382 58 I HA 0.337 4.509 4.170 0.003 0.000 0.286 58 I C 0.061 176.282 176.117 0.173 0.000 1.002 58 I CA -0.271 61.105 61.300 0.125 0.000 1.135 58 I CB 0.953 39.036 38.000 0.139 0.000 1.288 58 I HN 0.139 nan 8.210 nan 0.000 0.448 59 K N 3.498 123.952 120.400 0.091 0.000 3.071 59 K HA -0.229 4.093 4.320 0.003 0.000 0.265 59 K C 1.439 178.169 176.600 0.217 0.000 1.060 59 K CA 0.598 56.946 56.287 0.101 0.000 0.767 59 K CB -0.704 31.752 32.500 -0.074 0.000 1.241 59 K HN 0.653 nan 8.250 nan 0.000 0.486 60 K N 1.199 121.701 120.400 0.170 0.000 2.089 60 K HA -0.227 4.095 4.320 0.003 0.000 0.210 60 K C 1.050 177.744 176.600 0.156 0.000 1.048 60 K CA 2.131 58.514 56.287 0.161 0.000 0.926 60 K CB 0.090 32.659 32.500 0.115 0.000 0.714 60 K HN 0.246 nan 8.250 nan 0.000 0.448 61 D N 0.659 121.136 120.400 0.128 0.000 2.219 61 D HA -0.127 4.515 4.640 0.003 0.000 0.205 61 D C 1.956 178.343 176.300 0.145 0.000 0.970 61 D CA 0.649 54.716 54.000 0.113 0.000 0.851 61 D CB 0.037 40.883 40.800 0.076 0.000 0.943 61 D HN 0.225 nan 8.370 nan 0.000 0.488 62 I N 1.042 121.725 120.570 0.188 0.000 2.163 62 I HA -0.195 3.977 4.170 0.003 0.000 0.240 62 I C 2.542 178.894 176.117 0.392 0.000 1.081 62 I CA 0.753 62.207 61.300 0.257 0.000 1.353 62 I CB -0.925 37.265 38.000 0.318 0.000 1.054 62 I HN 0.039 nan 8.210 nan 0.000 0.407 63 L N 0.060 121.511 121.223 0.381 0.000 2.187 63 L HA -0.193 4.149 4.340 0.003 0.000 0.213 63 L C 2.328 179.438 176.870 0.400 0.000 1.100 63 L CA 1.040 56.077 54.840 0.327 0.000 0.765 63 L CB -0.458 41.668 42.059 0.112 0.000 0.904 63 L HN 0.233 nan 8.230 nan 0.000 0.437 64 L N -1.043 120.346 121.223 0.277 0.000 2.558 64 L HA 0.020 4.362 4.340 0.003 0.000 0.225 64 L C 1.044 178.022 176.870 0.180 0.000 1.128 64 L CA 0.123 55.086 54.840 0.205 0.000 0.868 64 L CB -0.261 41.875 42.059 0.128 0.000 1.006 64 L HN 0.111 nan 8.230 nan 0.000 0.454 65 K N 1.244 121.766 120.400 0.203 0.000 2.258 65 K HA 0.337 4.659 4.320 0.003 0.000 0.264 65 K C 0.308 176.928 176.600 0.033 0.000 1.007 65 K CA -0.285 56.046 56.287 0.074 0.000 0.941 65 K CB 1.012 33.502 32.500 -0.018 0.000 0.966 65 K HN 0.010 nan 8.250 nan 0.000 0.480 66 A N 3.813 126.603 122.820 -0.050 0.000 2.477 66 A HA 0.136 4.458 4.320 0.003 0.000 0.246 66 A C -1.633 175.791 177.584 -0.267 0.000 1.078 66 A CA -1.150 50.823 52.037 -0.107 0.000 0.770 66 A CB -0.042 18.907 19.000 -0.086 0.000 1.011 66 A HN 0.452 nan 8.150 nan 0.000 0.494 67 P HA -0.182 nan 4.420 nan 0.000 0.215 67 P C 0.744 177.751 177.300 -0.488 0.000 1.157 67 P CA 1.467 64.188 63.100 -0.631 0.000 0.874 67 P CB 0.096 31.113 31.700 -1.139 0.000 0.790 68 D N -1.241 118.933 120.400 -0.378 0.000 2.218 68 D HA -0.124 4.518 4.640 0.003 0.000 0.204 68 D C 1.599 177.821 176.300 -0.131 0.000 0.976 68 D CA 0.952 54.848 54.000 -0.174 0.000 0.853 68 D CB -0.590 40.169 40.800 -0.068 0.000 0.939 68 D HN 0.359 nan 8.370 nan 0.000 0.481 69 N N 0.038 118.641 118.700 -0.161 0.000 2.207 69 N HA -0.052 4.690 4.740 0.003 0.000 0.182 69 N C 1.908 177.323 175.510 -0.160 0.000 1.020 69 N CA 0.134 53.108 53.050 -0.128 0.000 0.858 69 N CB 0.323 38.749 38.487 -0.102 0.000 0.991 69 N HN 0.020 nan 8.380 nan 0.000 0.427 70 I N 1.605 122.004 120.570 -0.285 0.000 2.151 70 I HA -0.261 3.911 4.170 0.003 0.000 0.243 70 I C 2.076 178.099 176.117 -0.157 0.000 1.080 70 I CA 1.509 62.617 61.300 -0.321 0.000 1.339 70 I CB -0.911 36.635 38.000 -0.757 0.000 1.039 70 I HN 0.180 nan 8.210 nan 0.000 0.409 71 I N 0.313 120.814 120.570 -0.115 0.000 2.286 71 I HA -0.277 3.895 4.170 0.003 0.000 0.248 71 I C 2.654 178.769 176.117 -0.003 0.000 1.115 71 I CA 1.388 62.688 61.300 -0.000 0.000 1.392 71 I CB -0.307 37.722 38.000 0.049 0.000 1.065 71 I HN 0.173 nan 8.210 nan 0.000 0.418 72 R N 0.323 120.807 120.500 -0.026 0.000 2.090 72 R HA 0.015 4.357 4.340 0.003 0.000 0.219 72 R C 1.706 177.997 176.300 -0.014 0.000 1.100 72 R CA 0.949 57.041 56.100 -0.013 0.000 0.991 72 R CB -0.020 30.270 30.300 -0.016 0.000 0.893 72 R HN 0.391 nan 8.270 nan 0.000 0.443 73 E N -0.100 120.083 120.200 -0.028 0.000 2.473 73 E HA 0.067 4.419 4.350 0.003 0.000 0.204 73 E C -0.034 176.556 176.600 -0.017 0.000 0.994 73 E CA 0.161 56.548 56.400 -0.021 0.000 0.945 73 E CB 0.788 30.473 29.700 -0.026 0.000 0.990 73 E HN 0.079 nan 8.360 nan 0.000 0.493 74 E N 1.020 121.206 120.200 -0.025 0.000 3.729 74 E HA 0.086 4.438 4.350 0.003 0.000 0.195 74 E C 0.362 176.974 176.600 0.020 0.000 1.005 74 E CA -0.047 56.349 56.400 -0.007 0.000 1.356 74 E CB 0.881 30.566 29.700 -0.024 0.000 1.138 74 E HN 0.052 nan 8.360 nan 0.000 0.450 75 K N 1.069 121.487 120.400 0.030 0.000 2.209 75 K HA -0.121 4.201 4.320 0.003 0.000 0.204 75 K C 1.826 178.482 176.600 0.093 0.000 1.048 75 K CA 1.696 58.019 56.287 0.060 0.000 0.940 75 K CB 0.183 32.712 32.500 0.049 0.000 0.729 75 K HN 0.103 nan 8.250 nan 0.000 0.451 76 S N 0.052 115.800 115.700 0.079 0.000 2.474 76 S HA -0.053 4.419 4.470 0.003 0.000 0.235 76 S C 1.138 175.825 174.600 0.146 0.000 0.997 76 S CA 0.710 58.967 58.200 0.096 0.000 0.949 76 S CB 0.001 63.240 63.200 0.064 0.000 0.766 76 S HN 0.281 nan 8.310 nan 0.000 0.517 77 E N 0.802 121.095 120.200 0.155 0.000 2.481 77 E HA 0.162 4.514 4.350 0.003 0.000 0.198 77 E C 1.468 178.268 176.600 0.333 0.000 1.027 77 E CA 0.003 56.547 56.400 0.240 0.000 0.900 77 E CB 0.070 29.885 29.700 0.192 0.000 0.993 77 E HN 0.793 nan 8.360 nan 0.000 0.482 78 E N 0.210 120.584 120.200 0.290 0.000 2.077 78 E HA -0.185 4.167 4.350 0.003 0.000 0.193 78 E C 1.641 178.565 176.600 0.539 0.000 0.989 78 E CA 0.772 57.403 56.400 0.385 0.000 0.800 78 E CB -0.043 29.866 29.700 0.347 0.000 0.746 78 E HN 0.135 nan 8.360 nan 0.000 0.452 79 F N 0.559 120.698 119.950 0.314 0.000 2.075 79 F HA -0.195 4.334 4.527 0.003 0.000 0.297 79 F C 1.946 177.954 175.800 0.347 0.000 1.113 79 F CA 1.644 59.806 58.000 0.269 0.000 1.218 79 F CB -0.714 38.357 39.000 0.119 0.000 0.984 79 F HN 0.132 nan 8.300 nan 0.000 0.472 80 F N -0.001 120.052 119.950 0.172 0.000 2.063 80 F HA -0.338 4.191 4.527 0.003 0.000 0.298 80 F C 2.361 178.184 175.800 0.038 0.000 1.109 80 F CA 2.375 60.413 58.000 0.062 0.000 1.212 80 F CB -1.433 37.637 39.000 0.117 0.000 0.973 80 F HN 0.181 nan 8.300 nan 0.000 0.480 81 Y N -0.289 119.945 120.300 -0.109 0.000 2.097 81 Y HA -0.289 4.263 4.550 0.004 0.000 0.282 81 Y C 2.143 177.901 175.900 -0.235 0.000 1.152 81 Y CA 2.355 60.301 58.100 -0.257 0.000 1.136 81 Y CB -0.880 37.486 38.460 -0.157 0.000 0.975 81 Y HN 0.104 nan 8.280 nan 0.000 0.498 82 F N -1.375 118.685 119.950 0.183 0.000 2.259 82 F HA -0.130 4.399 4.527 0.003 0.000 0.298 82 F C 2.367 178.206 175.800 0.066 0.000 1.088 82 F CA 1.313 59.439 58.000 0.210 0.000 1.358 82 F CB -0.999 38.165 39.000 0.273 0.000 1.040 82 F HN 0.117 nan 8.300 nan 0.000 0.505 83 F N 0.784 120.584 119.950 -0.251 0.000 2.075 83 F HA -0.308 4.221 4.527 0.003 0.000 0.297 83 F C 2.377 177.928 175.800 -0.416 0.000 1.113 83 F CA 1.585 59.337 58.000 -0.414 0.000 1.218 83 F CB -0.374 38.191 39.000 -0.726 0.000 0.984 83 F HN -0.046 nan 8.300 nan 0.000 0.472 84 N N -0.924 117.460 118.700 -0.526 0.000 2.104 84 N HA -0.247 4.496 4.740 0.003 0.000 0.190 84 N C 1.796 176.659 175.510 -1.078 0.000 1.024 84 N CA 1.160 53.613 53.050 -0.994 0.000 0.853 84 N CB -0.135 37.556 38.487 -1.326 0.000 1.008 84 N HN 0.279 nan 8.380 nan 0.000 0.424 85 H N -1.020 117.679 119.070 -0.617 0.000 2.423 85 H HA -0.105 4.453 4.556 0.003 0.000 0.297 85 H C 1.690 176.828 175.328 -0.317 0.000 1.075 85 H CA 0.876 56.715 56.048 -0.347 0.000 1.342 85 H CB -0.245 29.384 29.762 -0.222 0.000 1.395 85 H HN 0.307 nan 8.280 nan 0.000 0.530 86 F N 1.104 120.726 119.950 -0.546 0.000 2.095 86 F HA -0.250 4.279 4.527 0.003 0.000 0.298 86 F C 2.485 178.068 175.800 -0.361 0.000 1.104 86 F CA 1.214 58.675 58.000 -0.897 0.000 1.232 86 F CB -0.741 37.862 39.000 -0.662 0.000 0.987 86 F HN 0.081 nan 8.300 nan 0.000 0.475 87 C N 0.187 119.273 119.300 -0.357 0.000 2.429 87 C HA -0.176 4.286 4.460 0.003 0.000 0.277 87 C C 2.695 177.490 174.990 -0.325 0.000 1.262 87 C CA 0.622 59.419 59.018 -0.367 0.000 1.733 87 C CB -1.709 25.871 27.740 -0.268 0.000 2.010 87 C HN 0.468 nan 8.230 nan 0.000 0.483 88 F N 0.464 120.168 119.950 -0.410 0.000 2.161 88 F HA -0.103 4.426 4.527 0.003 0.000 0.300 88 F C 2.314 177.968 175.800 -0.243 0.000 1.089 88 F CA 1.243 58.955 58.000 -0.479 0.000 1.282 88 F CB -1.734 36.925 39.000 -0.568 0.000 1.010 88 F HN 0.373 nan 8.300 nan 0.000 0.485 89 Y N 0.734 120.958 120.300 -0.126 0.000 2.114 89 Y HA -0.204 4.348 4.550 0.004 0.000 0.284 89 Y C 2.250 178.064 175.900 -0.144 0.000 1.143 89 Y CA 1.388 59.435 58.100 -0.089 0.000 1.135 89 Y CB -0.642 37.765 38.460 -0.087 0.000 0.980 89 Y HN -0.092 nan 8.280 nan 0.000 0.499 90 I N 0.764 120.984 120.570 -0.583 0.000 2.163 90 I HA -0.320 3.852 4.170 0.003 0.000 0.243 90 I C 2.562 178.558 176.117 -0.202 0.000 1.085 90 I CA 1.641 62.609 61.300 -0.553 0.000 1.347 90 I CB -1.335 36.353 38.000 -0.520 0.000 1.044 90 I HN 0.376 nan 8.210 nan 0.000 0.408 91 I N 0.908 121.390 120.570 -0.147 0.000 2.142 91 I HA -0.325 3.847 4.170 0.003 0.000 0.240 91 I C 2.293 178.422 176.117 0.021 0.000 1.078 91 I CA 1.348 62.587 61.300 -0.102 0.000 1.343 91 I CB -0.540 37.336 38.000 -0.206 0.000 1.046 91 I HN 0.260 nan 8.210 nan 0.000 0.405 92 N N 0.654 119.378 118.700 0.039 0.000 2.104 92 N HA -0.184 4.558 4.740 0.003 0.000 0.190 92 N C 1.726 177.254 175.510 0.030 0.000 1.024 92 N CA 1.228 54.323 53.050 0.075 0.000 0.853 92 N CB -0.323 38.233 38.487 0.114 0.000 1.008 92 N HN 0.381 nan 8.380 nan 0.000 0.424 93 E N -0.399 119.782 120.200 -0.033 0.000 2.208 93 E HA -0.049 4.303 4.350 0.003 0.000 0.193 93 E C 1.497 178.113 176.600 0.026 0.000 0.988 93 E CA 1.214 57.595 56.400 -0.031 0.000 0.828 93 E CB -0.027 29.571 29.700 -0.171 0.000 0.763 93 E HN 0.619 nan 8.360 nan 0.000 0.478 94 T N -2.450 112.144 114.554 0.066 0.000 2.975 94 T HA -0.034 4.318 4.350 0.003 0.000 0.261 94 T C 1.317 176.109 174.700 0.154 0.000 0.984 94 T CA 0.320 62.512 62.100 0.153 0.000 0.911 94 T CB -0.348 68.612 68.868 0.154 0.000 1.127 94 T HN 0.090 nan 8.240 nan 0.000 0.514 95 N N 3.280 122.095 118.700 0.192 0.000 2.272 95 N HA -0.221 4.521 4.740 0.003 0.000 0.185 95 N C 1.646 177.171 175.510 0.026 0.000 1.014 95 N CA 1.525 54.726 53.050 0.252 0.000 0.870 95 N CB -0.603 37.993 38.487 0.181 0.000 0.975 95 N HN 0.680 nan 8.380 nan 0.000 0.433 96 K N -0.857 119.430 120.400 -0.189 0.000 2.360 96 K HA -0.167 4.155 4.320 0.003 0.000 0.201 96 K C 0.566 176.845 176.600 -0.535 0.000 1.046 96 K CA 1.110 57.163 56.287 -0.391 0.000 0.945 96 K CB -0.388 31.772 32.500 -0.568 0.000 0.750 96 K HN 0.436 nan 8.250 nan 0.000 0.464 97 Y N 0.716 120.907 120.300 -0.183 0.000 2.458 97 Y HA 0.366 4.918 4.550 0.003 0.000 0.256 97 Y C 0.554 176.457 175.900 0.004 0.000 1.159 97 Y CA -0.789 57.140 58.100 -0.284 0.000 1.261 97 Y CB 0.838 39.132 38.460 -0.277 0.000 1.119 97 Y HN 0.098 nan 8.280 nan 0.000 0.524 98 A N 0.595 123.471 122.820 0.094 0.000 2.288 98 A HA 0.391 4.714 4.320 0.003 0.000 0.320 98 A C 0.544 178.175 177.584 0.078 0.000 1.217 98 A CA -0.457 51.582 52.037 0.003 0.000 0.840 98 A CB 0.840 19.675 19.000 -0.276 0.000 1.179 98 A HN 0.361 nan 8.150 nan 0.000 0.504 99 L N 2.987 124.266 121.223 0.093 0.000 2.109 99 L HA 0.118 4.460 4.340 0.003 0.000 0.207 99 L C 1.170 178.114 176.870 0.124 0.000 1.086 99 L CA 2.706 57.616 54.840 0.116 0.000 0.760 99 L CB -0.276 41.857 42.059 0.124 0.000 0.910 99 L HN 0.885 nan 8.230 nan 0.000 0.437 100 T N -4.408 110.194 114.554 0.080 0.000 2.841 100 T HA 0.499 4.851 4.350 0.003 0.000 0.296 100 T C -0.821 173.885 174.700 0.009 0.000 1.166 100 T CA -0.645 61.546 62.100 0.152 0.000 1.007 100 T CB 1.253 70.254 68.868 0.222 0.000 1.253 100 T HN -0.106 nan 8.240 nan 0.000 0.511 101 F N 0.524 120.500 119.950 0.044 0.000 2.540 101 F HA 0.690 5.219 4.527 0.004 0.000 0.317 101 F C 0.137 175.935 175.800 -0.003 0.000 1.104 101 F CA -0.799 57.196 58.000 -0.008 0.000 0.913 101 F CB 2.498 41.452 39.000 -0.077 0.000 1.170 101 F HN 0.689 nan 8.300 nan 0.000 0.450 102 K N 3.797 124.292 120.400 0.158 0.000 2.358 102 K HA 0.646 4.968 4.320 0.003 0.000 0.260 102 K C -1.508 175.196 176.600 0.173 0.000 0.956 102 K CA -0.718 55.656 56.287 0.144 0.000 0.834 102 K CB 0.982 33.535 32.500 0.088 0.000 1.102 102 K HN 0.564 nan 8.250 nan 0.000 0.431 103 M N 3.325 123.052 119.600 0.212 0.000 2.149 103 M HA 0.272 4.754 4.480 0.003 0.000 0.342 103 M C -0.400 176.128 176.300 0.379 0.000 1.068 103 M CA -0.649 54.825 55.300 0.290 0.000 0.991 103 M CB 1.397 34.119 32.600 0.203 0.000 1.596 103 M HN 0.405 nan 8.290 nan 0.000 0.439 104 N N 2.220 121.197 118.700 0.461 0.000 2.408 104 N HA 0.075 4.817 4.740 0.003 0.000 0.257 104 N C 0.523 176.452 175.510 0.698 0.000 1.064 104 N CA 0.035 53.398 53.050 0.521 0.000 0.952 104 N CB 0.469 39.276 38.487 0.533 0.000 1.093 104 N HN 0.677 nan 8.380 nan 0.000 0.490 105 F N 4.599 124.791 119.950 0.403 0.000 2.154 105 F HA -0.237 4.292 4.527 0.003 0.000 0.301 105 F C 2.081 178.114 175.800 0.389 0.000 1.087 105 F CA 1.933 60.167 58.000 0.390 0.000 1.274 105 F CB -0.076 39.056 39.000 0.220 0.000 1.009 105 F HN 0.667 nan 8.300 nan 0.000 0.485 106 A N -0.348 122.666 122.820 0.324 0.000 2.032 106 A HA -0.230 4.092 4.320 0.003 0.000 0.221 106 A C 1.954 179.404 177.584 -0.224 0.000 1.165 106 A CA 1.831 53.864 52.037 -0.006 0.000 0.645 106 A CB -1.535 17.392 19.000 -0.122 0.000 0.807 106 A HN 0.483 nan 8.150 nan 0.000 0.453 107 F N -2.815 117.158 119.950 0.039 0.000 2.710 107 F HA 0.055 4.584 4.527 0.003 0.000 0.298 107 F C 1.529 177.231 175.800 -0.163 0.000 1.137 107 F CA 0.690 58.632 58.000 -0.097 0.000 1.444 107 F CB -0.108 38.813 39.000 -0.132 0.000 1.111 107 F HN 0.287 nan 8.300 nan 0.000 0.580 108 Y N -2.071 118.311 120.300 0.136 0.000 2.442 108 Y HA 0.160 4.712 4.550 0.003 0.000 0.250 108 Y C 1.803 177.658 175.900 -0.076 0.000 1.113 108 Y CA -0.121 58.056 58.100 0.129 0.000 1.273 108 Y CB 0.158 38.621 38.460 0.006 0.000 1.138 108 Y HN -0.018 nan 8.280 nan 0.000 0.522 109 I N 1.088 121.534 120.570 -0.206 0.000 3.645 109 I HA 0.113 4.285 4.170 0.003 0.000 0.300 109 I C -1.086 174.920 176.117 -0.186 0.000 1.260 109 I CA -0.597 60.566 61.300 -0.228 0.000 1.365 109 I CB -0.570 37.224 38.000 -0.343 0.000 1.077 109 I HN -0.124 nan 8.210 nan 0.000 0.439 110 P HA -0.072 nan 4.420 nan 0.000 0.241 110 P C 0.458 177.478 177.300 -0.466 0.000 1.191 110 P CA 1.179 63.994 63.100 -0.475 0.000 0.771 110 P CB -0.230 31.085 31.700 -0.642 0.000 0.929 111 Y N -0.335 120.008 120.300 0.072 0.000 2.468 111 Y HA 0.424 4.976 4.550 0.004 0.000 0.268 111 Y C 1.867 177.816 175.900 0.082 0.000 1.177 111 Y CA 0.207 58.349 58.100 0.070 0.000 1.265 111 Y CB -0.553 38.007 38.460 0.165 0.000 1.103 111 Y HN 0.054 nan 8.280 nan 0.000 0.522 112 G N 0.734 109.613 108.800 0.132 0.000 2.498 112 G HA2 -0.376 3.586 3.960 0.003 0.000 0.245 112 G HA3 -0.376 3.586 3.960 0.003 0.000 0.245 112 G C 1.313 176.302 174.900 0.149 0.000 1.204 112 G CA 0.392 45.559 45.100 0.112 0.000 0.933 112 G HN 0.521 nan 8.290 nan 0.000 0.574 113 S N -0.476 115.300 115.700 0.127 0.000 2.402 113 S HA -0.010 4.463 4.470 0.003 0.000 0.229 113 S C 2.447 177.152 174.600 0.174 0.000 1.021 113 S CA 2.377 60.647 58.200 0.117 0.000 0.974 113 S CB -0.281 62.963 63.200 0.073 0.000 0.800 113 S HN 1.896 nan 8.310 nan 0.000 0.484 114 V N 2.724 122.780 119.914 0.236 0.000 2.332 114 V HA -0.074 4.048 4.120 0.003 0.000 0.248 114 V C 2.495 178.797 176.094 0.347 0.000 1.055 114 V CA 2.317 64.801 62.300 0.306 0.000 1.038 114 V CB -1.396 30.674 31.823 0.413 0.000 0.651 114 V HN 0.631 nan 8.190 nan 0.000 0.450 115 G N -0.417 108.636 108.800 0.420 0.000 2.471 115 G HA2 -0.154 3.808 3.960 0.003 0.000 0.219 115 G HA3 -0.154 3.808 3.960 0.003 0.000 0.219 115 G C 1.393 176.435 174.900 0.237 0.000 1.125 115 G CA 0.864 46.179 45.100 0.358 0.000 0.775 115 G HN 0.491 nan 8.290 nan 0.000 0.548 116 I N 1.480 122.181 120.570 0.218 0.000 2.439 116 I HA -0.025 4.147 4.170 0.003 0.000 0.251 116 I C 1.990 178.243 176.117 0.227 0.000 1.139 116 I CA 0.616 62.048 61.300 0.220 0.000 1.438 116 I CB -0.764 37.356 38.000 0.200 0.000 1.085 116 I HN 0.051 nan 8.210 nan 0.000 0.427 117 D N 1.021 121.545 120.400 0.207 0.000 2.097 117 D HA -0.114 4.529 4.640 0.003 0.000 0.195 117 D C 2.484 178.911 176.300 0.211 0.000 0.989 117 D CA 1.020 55.153 54.000 0.222 0.000 0.827 117 D CB -0.138 40.775 40.800 0.188 0.000 0.966 117 D HN 0.100 nan 8.370 nan 0.000 0.456 118 V N 1.190 121.178 119.914 0.122 0.000 2.287 118 V HA -0.238 3.884 4.120 0.003 0.000 0.248 118 V C 2.533 178.553 176.094 -0.124 0.000 1.053 118 V CA 1.226 63.420 62.300 -0.176 0.000 1.027 118 V CB -0.507 30.916 31.823 -0.667 0.000 0.646 118 V HN 0.142 nan 8.190 nan 0.000 0.447 119 L N 0.462 121.661 121.223 -0.039 0.000 2.046 119 L HA -0.158 4.184 4.340 0.003 0.000 0.208 119 L C 2.411 179.314 176.870 0.055 0.000 1.077 119 L CA 2.264 57.022 54.840 -0.137 0.000 0.747 119 L CB -0.736 41.226 42.059 -0.162 0.000 0.896 119 L HN 0.274 nan 8.230 nan 0.000 0.432 120 K N -0.023 120.435 120.400 0.096 0.000 2.063 120 K HA -0.180 4.143 4.320 0.003 0.000 0.208 120 K C 1.903 178.538 176.600 0.058 0.000 1.048 120 K CA 1.805 58.121 56.287 0.049 0.000 0.928 120 K CB -0.474 32.079 32.500 0.090 0.000 0.713 120 K HN 0.363 nan 8.250 nan 0.000 0.442 121 N N 0.019 118.766 118.700 0.078 0.000 2.166 121 N HA -0.113 4.629 4.740 0.003 0.000 0.186 121 N C 1.698 177.312 175.510 0.173 0.000 1.019 121 N CA 1.247 54.373 53.050 0.126 0.000 0.856 121 N CB -0.292 38.264 38.487 0.115 0.000 0.993 121 N HN 0.025 nan 8.380 nan 0.000 0.426 122 V N 0.571 120.519 119.914 0.057 0.000 2.295 122 V HA -0.202 3.920 4.120 0.003 0.000 0.246 122 V C 1.845 177.927 176.094 -0.019 0.000 1.049 122 V CA 1.398 63.705 62.300 0.012 0.000 1.024 122 V CB -0.619 31.125 31.823 -0.132 0.000 0.648 122 V HN 0.123 nan 8.190 nan 0.000 0.447 123 F N 0.468 120.371 119.950 -0.079 0.000 2.171 123 F HA -0.142 4.387 4.527 0.003 0.000 0.300 123 F C 2.275 178.050 175.800 -0.041 0.000 1.090 123 F CA 1.660 59.606 58.000 -0.089 0.000 1.293 123 F CB -0.527 38.366 39.000 -0.178 0.000 1.013 123 F HN 0.216 nan 8.300 nan 0.000 0.486 124 D N -1.146 119.328 120.400 0.122 0.000 2.117 124 D HA -0.232 4.410 4.640 0.003 0.000 0.197 124 D C 2.035 178.393 176.300 0.096 0.000 0.987 124 D CA 1.252 55.298 54.000 0.076 0.000 0.829 124 D CB -0.711 40.125 40.800 0.060 0.000 0.961 124 D HN 0.265 nan 8.370 nan 0.000 0.460 125 Y N 1.133 121.416 120.300 -0.028 0.000 2.181 125 Y HA -0.115 4.437 4.550 0.003 0.000 0.288 125 Y C 2.240 178.030 175.900 -0.184 0.000 1.146 125 Y CA 1.219 59.249 58.100 -0.117 0.000 1.164 125 Y CB -0.293 38.110 38.460 -0.094 0.000 0.982 125 Y HN -0.084 nan 8.280 nan 0.000 0.515 126 L N -1.691 119.479 121.223 -0.089 0.000 2.141 126 L HA -0.222 4.120 4.340 0.003 0.000 0.209 126 L C 2.147 178.922 176.870 -0.158 0.000 1.094 126 L CA 1.323 56.037 54.840 -0.209 0.000 0.763 126 L CB -0.756 41.132 42.059 -0.285 0.000 0.908 126 L HN 0.248 nan 8.230 nan 0.000 0.437 127 Y N 0.998 121.186 120.300 -0.186 0.000 2.145 127 Y HA -0.237 4.315 4.550 0.003 0.000 0.286 127 Y C 2.658 178.407 175.900 -0.252 0.000 1.145 127 Y CA 1.548 59.557 58.100 -0.151 0.000 1.148 127 Y CB 0.089 38.496 38.460 -0.089 0.000 0.981 127 Y HN 0.103 nan 8.280 nan 0.000 0.507 128 E N 0.307 120.358 120.200 -0.249 0.000 2.110 128 E HA -0.168 4.184 4.350 0.003 0.000 0.193 128 E C 2.064 178.124 176.600 -0.899 0.000 0.988 128 E CA 1.357 57.406 56.400 -0.586 0.000 0.804 128 E CB -0.396 28.902 29.700 -0.670 0.000 0.745 128 E HN 0.543 nan 8.360 nan 0.000 0.458 129 L N 0.459 121.238 121.223 -0.741 0.000 2.599 129 L HA 0.014 4.356 4.340 0.003 0.000 0.230 129 L C 0.532 177.200 176.870 -0.338 0.000 1.141 129 L CA -0.012 54.498 54.840 -0.551 0.000 0.877 129 L CB -0.552 41.244 42.059 -0.439 0.000 1.009 129 L HN 0.118 nan 8.230 nan 0.000 0.447 130 N N 0.690 119.181 118.700 -0.348 0.000 2.721 130 N HA -0.229 4.513 4.740 0.003 0.000 0.249 130 N C -0.387 175.048 175.510 -0.124 0.000 1.072 130 N CA 0.387 53.277 53.050 -0.265 0.000 0.710 130 N CB -1.120 37.225 38.487 -0.236 0.000 0.993 130 N HN 0.327 nan 8.380 nan 0.000 0.547 131 I N 0.527 121.041 120.570 -0.092 0.000 2.342 131 I HA 0.313 4.485 4.170 0.003 0.000 0.291 131 I C -1.787 174.386 176.117 0.094 0.000 1.010 131 I CA -2.122 59.196 61.300 0.029 0.000 1.308 131 I CB 1.186 39.220 38.000 0.056 0.000 1.400 131 I HN 0.012 nan 8.210 nan 0.000 0.488 132 P HA 0.054 nan 4.420 nan 0.000 0.266 132 P C -0.744 176.727 177.300 0.285 0.000 1.195 132 P CA -0.012 63.292 63.100 0.340 0.000 0.768 132 P CB 0.464 32.473 31.700 0.516 0.000 0.838 133 T N 0.325 114.995 114.554 0.194 0.000 2.907 133 T HA 0.798 5.150 4.350 0.003 0.000 0.292 133 T C -0.445 174.336 174.700 0.134 0.000 1.043 133 T CA -0.808 61.361 62.100 0.115 0.000 1.003 133 T CB 1.069 69.940 68.868 0.005 0.000 1.084 133 T HN 0.145 nan 8.240 nan 0.000 0.483 134 I N 1.856 122.541 120.570 0.192 0.000 2.499 134 I HA 0.365 4.537 4.170 0.003 0.000 0.288 134 I C -1.231 175.050 176.117 0.274 0.000 1.048 134 I CA -1.121 60.313 61.300 0.223 0.000 1.062 134 I CB 2.178 40.325 38.000 0.246 0.000 1.238 134 I HN 0.498 nan 8.210 nan 0.000 0.426 135 L N 5.971 127.329 121.223 0.225 0.000 2.260 135 L HA 0.371 4.713 4.340 0.003 0.000 0.289 135 L C -0.268 176.691 176.870 0.149 0.000 1.057 135 L CA 0.184 55.146 54.840 0.203 0.000 0.811 135 L CB 0.621 42.634 42.059 -0.076 0.000 1.184 135 L HN 0.433 nan 8.230 nan 0.000 0.429 136 D N 5.171 125.696 120.400 0.209 0.000 2.411 136 D HA 0.162 4.804 4.640 0.003 0.000 0.225 136 D C 0.269 176.685 176.300 0.194 0.000 1.156 136 D CA 0.171 54.281 54.000 0.185 0.000 0.874 136 D CB 0.832 41.749 40.800 0.195 0.000 1.034 136 D HN 0.709 nan 8.370 nan 0.000 0.502 137 M N 2.125 121.780 119.600 0.091 0.000 2.249 137 M HA 0.142 4.624 4.480 0.003 0.000 0.318 137 M C -0.066 176.203 176.300 -0.052 0.000 0.930 137 M CA -0.131 55.176 55.300 0.011 0.000 1.080 137 M CB 0.280 32.762 32.600 -0.197 0.000 1.797 137 M HN 0.148 nan 8.290 nan 0.000 0.619 138 K N 2.366 122.762 120.400 -0.005 0.000 3.148 138 K HA -0.161 4.161 4.320 0.003 0.000 0.267 138 K C -0.230 176.333 176.600 -0.061 0.000 0.996 138 K CA 0.677 56.971 56.287 0.010 0.000 0.737 138 K CB -2.262 30.267 32.500 0.048 0.000 1.308 138 K HN 0.706 nan 8.250 nan 0.000 0.470 139 I N -0.787 119.694 120.570 -0.148 0.000 2.754 139 I HA 0.175 4.347 4.170 0.003 0.000 0.285 139 I C 0.281 176.359 176.117 -0.065 0.000 1.166 139 I CA 0.060 61.195 61.300 -0.275 0.000 1.417 139 I CB 0.642 38.348 38.000 -0.489 0.000 1.382 139 I HN 0.366 nan 8.210 nan 0.000 0.588 140 N N 2.631 121.326 118.700 -0.009 0.000 2.516 140 N HA 0.567 5.309 4.740 0.003 0.000 0.268 140 N C -1.633 173.956 175.510 0.133 0.000 1.096 140 N CA -0.888 52.209 53.050 0.079 0.000 0.954 140 N CB 2.292 40.825 38.487 0.076 0.000 1.676 140 N HN 0.790 nan 8.380 nan 0.000 0.490 141 D N 0.306 120.782 120.400 0.126 0.000 2.879 141 D HA 0.259 4.901 4.640 0.003 0.000 0.346 141 D C -0.814 175.523 176.300 0.062 0.000 1.390 141 D CA -0.544 53.516 54.000 0.099 0.000 0.838 141 D CB 1.512 42.384 40.800 0.119 0.000 1.416 141 D HN 0.588 nan 8.370 nan 0.000 0.493 142 I N -1.029 119.561 120.570 0.034 0.000 3.004 142 I HA 0.450 4.622 4.170 0.003 0.000 0.287 142 I C 1.516 177.643 176.117 0.018 0.000 1.144 142 I CA 0.076 61.386 61.300 0.017 0.000 1.353 142 I CB 0.571 38.572 38.000 0.001 0.000 1.417 142 I HN 0.409 nan 8.210 nan 0.000 0.602 143 G N 2.356 111.163 108.800 0.012 0.000 2.446 143 G HA2 -0.327 3.635 3.960 0.003 0.000 0.217 143 G HA3 -0.327 3.635 3.960 0.003 0.000 0.217 143 G C 1.345 176.242 174.900 -0.005 0.000 1.168 143 G CA 1.153 46.260 45.100 0.012 0.000 0.771 143 G HN 0.937 nan 8.290 nan 0.000 0.551 144 N N 0.036 118.725 118.700 -0.019 0.000 2.104 144 N HA -0.136 4.606 4.740 0.003 0.000 0.190 144 N C 2.143 177.620 175.510 -0.055 0.000 1.024 144 N CA 1.882 54.911 53.050 -0.035 0.000 0.853 144 N CB -0.189 38.276 38.487 -0.036 0.000 1.008 144 N HN 0.261 nan 8.380 nan 0.000 0.424 145 T N 0.419 114.938 114.554 -0.059 0.000 2.777 145 T HA -0.068 4.284 4.350 0.003 0.000 0.266 145 T C 1.870 176.484 174.700 -0.143 0.000 1.040 145 T CA 0.709 62.744 62.100 -0.107 0.000 1.141 145 T CB -0.349 68.468 68.868 -0.084 0.000 0.868 145 T HN 0.063 nan 8.240 nan 0.000 0.444 146 V N 1.251 121.144 119.914 -0.036 0.000 2.759 146 V HA -0.078 4.044 4.120 0.003 0.000 0.256 146 V C 2.212 178.329 176.094 0.039 0.000 1.080 146 V CA 1.463 63.797 62.300 0.057 0.000 1.101 146 V CB -0.471 31.441 31.823 0.148 0.000 0.698 146 V HN 0.438 nan 8.190 nan 0.000 0.477 147 K N 0.114 120.509 120.400 -0.008 0.000 2.211 147 K HA -0.156 4.166 4.320 0.003 0.000 0.204 147 K C 1.855 178.435 176.600 -0.032 0.000 1.047 147 K CA 1.520 57.805 56.287 -0.004 0.000 0.935 147 K CB -0.218 32.266 32.500 -0.026 0.000 0.728 147 K HN 0.525 nan 8.250 nan 0.000 0.452 148 N N 0.055 118.678 118.700 -0.127 0.000 2.188 148 N HA -0.137 4.605 4.740 0.003 0.000 0.184 148 N C 1.635 177.076 175.510 -0.114 0.000 1.018 148 N CA 1.231 54.177 53.050 -0.174 0.000 0.858 148 N CB -0.148 38.148 38.487 -0.318 0.000 0.989 148 N HN 0.227 nan 8.380 nan 0.000 0.426 149 Y N 1.591 121.879 120.300 -0.021 0.000 2.242 149 Y HA -0.014 4.539 4.550 0.004 0.000 0.291 149 Y C 2.590 178.480 175.900 -0.017 0.000 1.137 149 Y CA 0.578 58.670 58.100 -0.014 0.000 1.181 149 Y CB -0.549 37.885 38.460 -0.044 0.000 0.989 149 Y HN 0.009 nan 8.280 nan 0.000 0.527 150 R N 0.949 121.554 120.500 0.175 0.000 2.083 150 R HA -0.244 4.098 4.340 0.003 0.000 0.237 150 R C 2.352 178.692 176.300 0.066 0.000 1.137 150 R CA 2.115 58.322 56.100 0.178 0.000 0.951 150 R CB -0.229 30.176 30.300 0.175 0.000 0.851 150 R HN 0.303 nan 8.270 nan 0.000 0.434 151 K N -0.464 119.966 120.400 0.051 0.000 2.026 151 K HA -0.207 4.115 4.320 0.003 0.000 0.208 151 K C 2.009 178.633 176.600 0.040 0.000 1.048 151 K CA 1.749 58.055 56.287 0.033 0.000 0.929 151 K CB -0.388 32.127 32.500 0.025 0.000 0.713 151 K HN 0.144 nan 8.250 nan 0.000 0.439 152 F N 1.674 121.570 119.950 -0.090 0.000 2.095 152 F HA -0.151 4.378 4.527 0.003 0.000 0.298 152 F C 1.740 177.434 175.800 -0.176 0.000 1.104 152 F CA 1.496 59.440 58.000 -0.093 0.000 1.232 152 F CB -0.234 38.706 39.000 -0.100 0.000 0.987 152 F HN 0.014 nan 8.300 nan 0.000 0.475 153 I N -1.554 118.684 120.570 -0.553 0.000 2.339 153 I HA -0.219 3.953 4.170 0.003 0.000 0.245 153 I C 1.823 177.348 176.117 -0.988 0.000 1.096 153 I CA 0.998 61.699 61.300 -0.998 0.000 1.408 153 I CB -0.424 36.923 38.000 -1.088 0.000 1.092 153 I HN 0.010 nan 8.210 nan 0.000 0.423 154 F N 0.413 120.080 119.950 -0.471 0.000 2.656 154 F HA 0.101 4.630 4.527 0.003 0.000 0.291 154 F C 2.264 177.836 175.800 -0.381 0.000 1.122 154 F CA 0.432 58.074 58.000 -0.598 0.000 1.427 154 F CB -0.132 38.074 39.000 -1.323 0.000 1.125 154 F HN -0.030 nan 8.300 nan 0.000 0.583 155 E N -1.594 118.530 120.200 -0.127 0.000 2.175 155 E HA -0.066 4.286 4.350 0.003 0.000 0.195 155 E C 1.479 178.030 176.600 -0.082 0.000 0.934 155 E CA 0.388 56.755 56.400 -0.054 0.000 0.870 155 E CB -0.247 29.461 29.700 0.013 0.000 0.838 155 E HN 0.325 nan 8.360 nan 0.000 0.474 156 Y N 1.639 121.809 120.300 -0.216 0.000 2.153 156 Y HA -0.015 4.537 4.550 0.003 0.000 0.289 156 Y C 1.910 177.618 175.900 -0.319 0.000 1.119 156 Y CA 1.312 59.289 58.100 -0.206 0.000 1.116 156 Y CB -0.049 38.350 38.460 -0.103 0.000 1.004 156 Y HN -0.116 nan 8.280 nan 0.000 0.501 157 L N 0.292 121.177 121.223 -0.563 0.000 2.313 157 L HA -0.075 4.267 4.340 0.003 0.000 0.214 157 L C 0.747 177.341 176.870 -0.461 0.000 1.119 157 L CA 0.903 55.318 54.840 -0.708 0.000 0.809 157 L CB -0.425 40.903 42.059 -1.219 0.000 0.933 157 L HN 0.156 nan 8.230 nan 0.000 0.449 158 K N 0.314 120.485 120.400 -0.380 0.000 3.035 158 K HA -0.178 4.144 4.320 0.003 0.000 0.262 158 K C 0.445 177.018 176.600 -0.045 0.000 1.024 158 K CA 0.293 56.451 56.287 -0.216 0.000 0.748 158 K CB -1.640 30.631 32.500 -0.381 0.000 1.247 158 K HN 0.267 nan 8.250 nan 0.000 0.482 159 S N 0.378 115.971 115.700 -0.178 0.000 2.573 159 S HA -0.004 4.468 4.470 0.003 0.000 0.277 159 S C 1.133 175.782 174.600 0.081 0.000 1.346 159 S CA -0.414 57.790 58.200 0.006 0.000 1.034 159 S CB 0.632 63.675 63.200 -0.262 0.000 0.879 159 S HN 0.208 nan 8.310 nan 0.000 0.528 160 D N 0.842 121.241 120.400 -0.002 0.000 2.249 160 D HA 0.095 4.737 4.640 0.003 0.000 0.205 160 D C 0.598 176.702 176.300 -0.327 0.000 0.962 160 D CA 0.845 54.688 54.000 -0.262 0.000 0.860 160 D CB 0.168 40.526 40.800 -0.738 0.000 0.955 160 D HN 0.584 nan 8.370 nan 0.000 0.505 161 S N -0.901 114.720 115.700 -0.132 0.000 2.611 161 S HA 0.570 5.042 4.470 0.003 0.000 0.268 161 S C -0.631 174.024 174.600 0.091 0.000 1.156 161 S CA -1.011 57.205 58.200 0.028 0.000 0.817 161 S CB 1.991 65.086 63.200 -0.174 0.000 1.122 161 S HN 0.298 nan 8.310 nan 0.000 0.466 162 C N -0.135 119.280 119.300 0.191 0.000 3.323 162 C HA 0.966 5.428 4.460 0.003 0.000 0.324 162 C C 0.127 175.263 174.990 0.243 0.000 1.428 162 C CA -0.073 59.018 59.018 0.121 0.000 1.368 162 C CB 0.726 28.422 27.740 -0.074 0.000 1.731 162 C HN 1.374 nan 8.230 nan 0.000 0.455 163 T N -0.407 114.261 114.554 0.190 0.000 2.928 163 T HA 0.753 5.105 4.350 0.003 0.000 0.284 163 T C -0.627 174.152 174.700 0.131 0.000 1.008 163 T CA -0.454 61.775 62.100 0.214 0.000 1.057 163 T CB 1.212 70.191 68.868 0.184 0.000 1.018 163 T HN 1.213 nan 8.240 nan 0.000 0.493 164 V N 2.481 122.486 119.914 0.152 0.000 2.808 164 V HA 0.501 4.623 4.120 0.003 0.000 0.308 164 V C -0.708 175.461 176.094 0.125 0.000 1.099 164 V CA -1.108 61.260 62.300 0.113 0.000 0.920 164 V CB 2.122 34.022 31.823 0.129 0.000 1.014 164 V HN 1.021 nan 8.190 nan 0.000 0.425 165 N N 4.019 122.778 118.700 0.100 0.000 2.485 165 N HA 0.341 5.083 4.740 0.003 0.000 0.243 165 N C 0.227 175.815 175.510 0.129 0.000 0.987 165 N CA -0.505 52.616 53.050 0.119 0.000 0.940 165 N CB 1.370 39.917 38.487 0.100 0.000 1.122 165 N HN 0.800 nan 8.380 nan 0.000 0.509 166 I N 1.387 122.043 120.570 0.143 0.000 3.812 166 I HA 0.149 4.321 4.170 0.003 0.000 0.319 166 I C 0.952 177.142 176.117 0.121 0.000 1.353 166 I CA -0.550 60.823 61.300 0.122 0.000 1.170 166 I CB -0.404 37.665 38.000 0.115 0.000 1.057 166 I HN 0.321 nan 8.210 nan 0.000 0.411 167 Y N 1.760 122.082 120.300 0.037 0.000 2.274 167 Y HA -0.148 4.402 4.550 0.000 0.000 0.290 167 Y C 2.218 178.122 175.900 0.006 0.000 1.145 167 Y CA 1.749 59.857 58.100 0.013 0.000 1.203 167 Y CB -0.067 38.386 38.460 -0.012 0.000 0.984 167 Y HN 0.235 nan 8.280 nan 0.000 0.533 168 M N -0.509 119.049 119.600 -0.070 0.000 2.229 168 M HA 0.067 4.549 4.480 0.003 0.000 0.264 168 M C 1.005 177.221 176.300 -0.140 0.000 1.063 168 M CA 1.410 56.627 55.300 -0.139 0.000 1.114 168 M CB -0.238 32.351 32.600 -0.019 0.000 1.387 168 M HN 0.392 nan 8.290 nan 0.000 0.420 169 G N -1.435 107.322 108.800 -0.071 0.000 2.356 169 G HA2 0.032 3.994 3.960 0.003 0.000 0.300 169 G HA3 0.032 3.994 3.960 0.003 0.000 0.300 169 G C 0.024 174.934 174.900 0.018 0.000 1.331 169 G CA -0.123 44.951 45.100 -0.043 0.000 0.905 169 G HN 0.108 nan 8.290 nan 0.000 0.587 170 T N -1.903 112.674 114.554 0.037 0.000 3.057 170 T HA 0.076 4.428 4.350 0.003 0.000 0.254 170 T C 1.758 176.502 174.700 0.072 0.000 1.094 170 T CA 1.194 63.338 62.100 0.072 0.000 1.088 170 T CB 0.016 68.945 68.868 0.100 0.000 0.934 170 T HN 0.293 nan 8.240 nan 0.000 0.497 171 N N 2.467 121.196 118.700 0.048 0.000 2.192 171 N HA -0.103 4.639 4.740 0.003 0.000 0.188 171 N C 1.931 177.473 175.510 0.053 0.000 1.013 171 N CA 1.738 54.812 53.050 0.040 0.000 0.863 171 N CB -0.563 37.932 38.487 0.013 0.000 0.990 171 N HN 0.766 nan 8.380 nan 0.000 0.430 172 M N -0.872 118.762 119.600 0.056 0.000 2.195 172 M HA -0.112 4.370 4.480 0.003 0.000 0.260 172 M C 1.602 177.956 176.300 0.090 0.000 1.066 172 M CA 1.523 56.865 55.300 0.070 0.000 1.089 172 M CB -0.640 32.006 32.600 0.075 0.000 1.377 172 M HN -0.017 nan 8.290 nan 0.000 0.411 173 L N 0.684 121.965 121.223 0.096 0.000 2.187 173 L HA -0.146 4.196 4.340 0.003 0.000 0.213 173 L C 2.490 179.428 176.870 0.114 0.000 1.100 173 L CA 1.384 56.288 54.840 0.107 0.000 0.765 173 L CB -0.717 41.405 42.059 0.105 0.000 0.904 173 L HN 0.408 nan 8.230 nan 0.000 0.437 174 K N -0.315 120.152 120.400 0.112 0.000 2.209 174 K HA -0.145 4.177 4.320 0.003 0.000 0.204 174 K C 0.912 177.590 176.600 0.130 0.000 1.048 174 K CA 1.095 57.467 56.287 0.142 0.000 0.940 174 K CB -0.057 32.513 32.500 0.118 0.000 0.729 174 K HN 0.298 nan 8.250 nan 0.000 0.451 175 D N -0.297 120.158 120.400 0.092 0.000 2.369 175 D HA 0.145 4.787 4.640 0.003 0.000 0.211 175 D C 1.361 177.722 176.300 0.103 0.000 1.077 175 D CA 0.354 54.393 54.000 0.065 0.000 0.842 175 D CB 0.525 41.352 40.800 0.045 0.000 0.947 175 D HN 0.183 nan 8.370 nan 0.000 0.509 176 I N -0.682 119.970 120.570 0.136 0.000 3.194 176 I HA -0.039 4.133 4.170 0.003 0.000 0.271 176 I C 1.541 177.764 176.117 0.177 0.000 1.150 176 I CA 0.379 61.795 61.300 0.194 0.000 1.440 176 I CB 0.515 38.632 38.000 0.195 0.000 1.276 176 I HN -0.070 nan 8.210 nan 0.000 0.457 177 C N 0.350 119.723 119.300 0.121 0.000 2.697 177 C HA 0.144 4.606 4.460 0.003 0.000 0.267 177 C C 0.170 175.188 174.990 0.047 0.000 1.278 177 C CA -0.066 58.982 59.018 0.051 0.000 1.708 177 C CB -1.396 26.361 27.740 0.029 0.000 1.860 177 C HN 0.395 nan 8.230 nan 0.000 0.589 178 Y N 0.934 121.164 120.300 -0.117 0.000 2.441 178 Y HA 0.518 5.070 4.550 0.003 0.000 0.334 178 Y C -1.620 174.145 175.900 -0.225 0.000 1.061 178 Y CA -1.519 56.393 58.100 -0.313 0.000 1.032 178 Y CB 0.834 39.148 38.460 -0.242 0.000 1.266 178 Y HN 0.035 nan 8.280 nan 0.000 0.441 179 D N 5.090 125.075 120.400 -0.692 0.000 2.454 179 D HA 0.186 4.829 4.640 0.003 0.000 0.247 179 D C 0.499 176.229 176.300 -0.950 0.000 1.129 179 D CA -0.093 53.535 54.000 -0.619 0.000 0.877 179 D CB 1.257 41.914 40.800 -0.237 0.000 1.082 179 D HN 0.913 nan 8.370 nan 0.000 0.537 180 E N 2.701 122.221 120.200 -1.133 0.000 2.031 180 E HA -0.211 4.141 4.350 0.003 0.000 0.193 180 E C 1.602 177.995 176.600 -0.345 0.000 0.994 180 E CA 1.111 57.010 56.400 -0.835 0.000 0.800 180 E CB 0.252 29.653 29.700 -0.498 0.000 0.752 180 E HN 0.699 nan 8.360 nan 0.000 0.447 181 E N 0.745 120.787 120.200 -0.262 0.000 2.114 181 E HA -0.273 4.079 4.350 0.003 0.000 0.199 181 E C 1.501 178.029 176.600 -0.120 0.000 1.008 181 E CA 1.556 57.868 56.400 -0.146 0.000 0.810 181 E CB -0.214 29.416 29.700 -0.116 0.000 0.739 181 E HN 0.153 nan 8.360 nan 0.000 0.456 182 K N 0.093 120.402 120.400 -0.151 0.000 2.374 182 K HA 0.046 4.368 4.320 0.003 0.000 0.196 182 K C 0.109 176.648 176.600 -0.101 0.000 1.023 182 K CA 0.362 56.590 56.287 -0.099 0.000 1.103 182 K CB 0.107 32.563 32.500 -0.074 0.000 0.848 182 K HN 0.080 nan 8.250 nan 0.000 0.528 183 N N 2.161 120.770 118.700 -0.151 0.000 2.714 183 N HA -0.157 4.585 4.740 0.003 0.000 0.253 183 N C -1.472 173.957 175.510 -0.135 0.000 1.024 183 N CA 0.692 53.691 53.050 -0.086 0.000 0.726 183 N CB -0.457 38.063 38.487 0.056 0.000 0.908 183 N HN -0.001 nan 8.380 nan 0.000 0.542 184 K N 1.339 121.519 120.400 -0.366 0.000 2.259 184 K HA 0.447 4.769 4.320 0.003 0.000 0.249 184 K C -0.715 175.375 176.600 -0.850 0.000 0.942 184 K CA -0.370 55.639 56.287 -0.464 0.000 0.816 184 K CB 1.105 33.332 32.500 -0.454 0.000 1.155 184 K HN 0.216 nan 8.250 nan 0.000 0.428 185 Y N 0.866 120.777 120.300 -0.648 0.000 2.462 185 Y HA 0.438 4.990 4.550 0.003 0.000 0.346 185 Y C -0.595 174.797 175.900 -0.847 0.000 0.976 185 Y CA -0.874 56.887 58.100 -0.565 0.000 1.044 185 Y CB 1.720 40.016 38.460 -0.273 0.000 1.230 185 Y HN 0.391 nan 8.280 nan 0.000 0.455 186 Y N -0.516 119.626 120.300 -0.263 0.000 2.576 186 Y HA 0.610 5.162 4.550 0.003 0.000 0.346 186 Y C -0.203 175.404 175.900 -0.488 0.000 1.018 186 Y CA -1.469 56.267 58.100 -0.608 0.000 1.050 186 Y CB 2.125 39.685 38.460 -1.499 0.000 1.280 186 Y HN 0.425 nan 8.280 nan 0.000 0.474 187 S N 0.633 116.130 115.700 -0.339 0.000 2.651 187 S HA 0.935 5.407 4.470 0.003 0.000 0.291 187 S C -0.773 173.637 174.600 -0.317 0.000 1.141 187 S CA -0.596 57.297 58.200 -0.513 0.000 1.027 187 S CB 1.534 64.177 63.200 -0.928 0.000 1.043 187 S HN 0.781 nan 8.310 nan 0.000 0.530 188 A N 1.320 123.909 122.820 -0.384 0.000 2.549 188 A HA 0.788 5.110 4.320 0.003 0.000 0.297 188 A C -1.776 175.697 177.584 -0.184 0.000 1.061 188 A CA -0.683 51.288 52.037 -0.110 0.000 0.690 188 A CB 0.799 19.828 19.000 0.050 0.000 1.287 188 A HN 0.609 nan 8.150 nan 0.000 0.402 189 F N 1.258 121.307 119.950 0.165 0.000 2.444 189 F HA 0.517 5.046 4.527 0.002 0.000 0.342 189 F C 0.621 176.544 175.800 0.205 0.000 1.121 189 F CA -0.610 57.523 58.000 0.222 0.000 0.997 189 F CB 2.151 41.299 39.000 0.247 0.000 1.130 189 F HN 0.529 nan 8.300 nan 0.000 0.454 190 V N 2.391 122.544 119.914 0.399 0.000 2.644 190 V HA 0.513 4.635 4.120 0.003 0.000 0.295 190 V C -0.103 176.173 176.094 0.304 0.000 1.053 190 V CA -1.109 61.376 62.300 0.308 0.000 0.987 190 V CB 1.414 33.399 31.823 0.270 0.000 1.006 190 V HN 0.617 nan 8.190 nan 0.000 0.472 191 L N 3.935 125.290 121.223 0.219 0.000 2.462 191 L HA 0.208 4.550 4.340 0.003 0.000 0.272 191 L C 0.835 177.802 176.870 0.161 0.000 1.166 191 L CA 0.018 54.965 54.840 0.179 0.000 0.880 191 L CB 1.018 43.160 42.059 0.138 0.000 1.142 191 L HN 0.674 nan 8.230 nan 0.000 0.473 192 V N 2.021 122.021 119.914 0.143 0.000 3.001 192 V HA 0.144 4.266 4.120 0.003 0.000 0.228 192 V C 0.110 176.249 176.094 0.075 0.000 1.204 192 V CA 0.448 62.807 62.300 0.099 0.000 1.247 192 V CB 0.461 32.301 31.823 0.028 0.000 1.093 192 V HN 0.700 nan 8.190 nan 0.000 0.504 193 K N 1.866 122.275 120.400 0.014 0.000 2.545 193 K HA 0.476 4.798 4.320 0.003 0.000 0.252 193 K C -0.391 176.184 176.600 -0.042 0.000 0.948 193 K CA -0.070 56.166 56.287 -0.086 0.000 0.827 193 K CB 1.383 33.717 32.500 -0.276 0.000 1.128 193 K HN 0.516 nan 8.250 nan 0.000 0.429 194 T N -0.324 114.216 114.554 -0.024 0.000 2.897 194 T HA 0.261 4.613 4.350 0.003 0.000 0.278 194 T C 1.090 175.770 174.700 -0.034 0.000 0.981 194 T CA -0.067 62.029 62.100 -0.007 0.000 0.973 194 T CB 1.195 70.078 68.868 0.024 0.000 1.092 194 T HN 0.578 nan 8.240 nan 0.000 0.543 195 T N -1.898 112.644 114.554 -0.019 0.000 3.065 195 T HA 0.067 4.419 4.350 0.003 0.000 0.252 195 T C 0.811 175.497 174.700 -0.022 0.000 1.099 195 T CA -0.469 61.612 62.100 -0.031 0.000 1.063 195 T CB -0.643 68.216 68.868 -0.015 0.000 0.948 195 T HN 0.765 nan 8.240 nan 0.000 0.506 196 N N 3.044 121.738 118.700 -0.010 0.000 2.441 196 N HA 0.057 4.799 4.740 0.003 0.000 0.251 196 N C -1.831 173.666 175.510 -0.022 0.000 1.242 196 N CA -1.302 51.744 53.050 -0.006 0.000 0.898 196 N CB 0.612 39.101 38.487 0.003 0.000 1.100 196 N HN 0.096 nan 8.380 nan 0.000 0.443 197 P HA -0.153 nan 4.420 nan 0.000 0.218 197 P C 0.348 177.623 177.300 -0.042 0.000 1.148 197 P CA 1.430 64.514 63.100 -0.026 0.000 0.822 197 P CB 0.039 31.729 31.700 -0.017 0.000 0.784 198 D N -0.407 119.964 120.400 -0.048 0.000 2.460 198 D HA -0.009 4.633 4.640 0.003 0.000 0.229 198 D C 1.163 177.405 176.300 -0.097 0.000 1.170 198 D CA 0.044 53.997 54.000 -0.078 0.000 0.827 198 D CB -0.583 40.164 40.800 -0.087 0.000 0.973 198 D HN 0.157 nan 8.370 nan 0.000 0.496 199 S N -0.250 115.408 115.700 -0.070 0.000 2.442 199 S HA -0.090 4.382 4.470 0.003 0.000 0.236 199 S C 2.114 176.669 174.600 -0.076 0.000 1.007 199 S CA 0.542 58.707 58.200 -0.059 0.000 0.965 199 S CB -0.316 62.855 63.200 -0.048 0.000 0.773 199 S HN 0.337 nan 8.310 nan 0.000 0.504 200 A N 2.012 124.776 122.820 -0.092 0.000 2.024 200 A HA 0.034 4.356 4.320 0.003 0.000 0.220 200 A C 2.053 179.559 177.584 -0.131 0.000 1.164 200 A CA 1.243 53.229 52.037 -0.085 0.000 0.643 200 A CB -0.879 18.076 19.000 -0.075 0.000 0.806 200 A HN 0.614 nan 8.150 nan 0.000 0.451 201 I N -2.067 118.348 120.570 -0.259 0.000 2.185 201 I HA -0.318 3.854 4.170 0.003 0.000 0.246 201 I C 1.816 177.588 176.117 -0.576 0.000 1.088 201 I CA 2.053 63.046 61.300 -0.511 0.000 1.347 201 I CB -0.016 37.514 38.000 -0.784 0.000 1.041 201 I HN 0.382 nan 8.210 nan 0.000 0.415 202 F N -0.765 119.169 119.950 -0.026 0.000 2.577 202 F HA 0.139 4.666 4.527 0.000 0.000 0.276 202 F C 2.374 178.182 175.800 0.013 0.000 1.032 202 F CA -0.062 57.923 58.000 -0.025 0.000 1.297 202 F CB -0.724 38.221 39.000 -0.091 0.000 1.061 202 F HN -0.134 nan 8.300 nan 0.000 0.680 203 Q N 0.596 120.501 119.800 0.174 0.000 2.224 203 Q HA -0.112 4.231 4.340 0.003 0.000 0.203 203 Q C 1.477 177.592 176.000 0.191 0.000 0.970 203 Q CA 1.454 57.357 55.803 0.166 0.000 0.865 203 Q CB 0.003 28.802 28.738 0.102 0.000 0.922 203 Q HN 0.408 nan 8.270 nan 0.000 0.445 204 K N -1.068 119.400 120.400 0.113 0.000 2.403 204 K HA 0.126 4.448 4.320 0.003 0.000 0.199 204 K C 1.379 178.021 176.600 0.070 0.000 1.199 204 K CA 0.137 56.493 56.287 0.115 0.000 0.924 204 K CB 0.443 32.975 32.500 0.053 0.000 1.137 204 K HN 0.006 nan 8.250 nan 0.000 0.510 205 N N 1.042 119.766 118.700 0.039 0.000 2.354 205 N HA 0.009 4.751 4.740 0.003 0.000 0.179 205 N C 0.452 175.996 175.510 0.057 0.000 1.021 205 N CA 0.647 53.713 53.050 0.027 0.000 0.887 205 N CB 0.073 38.550 38.487 -0.017 0.000 0.974 205 N HN 0.075 nan 8.380 nan 0.000 0.437 206 L N 0.785 122.066 121.223 0.098 0.000 2.395 206 L HA 0.254 4.596 4.340 0.003 0.000 0.269 206 L C 0.628 177.539 176.870 0.069 0.000 1.133 206 L CA -0.296 54.608 54.840 0.107 0.000 0.812 206 L CB 1.048 43.204 42.059 0.162 0.000 1.125 206 L HN 0.094 nan 8.230 nan 0.000 0.452 207 S N 2.264 117.993 115.700 0.048 0.000 2.671 207 S HA 0.790 5.262 4.470 0.003 0.000 0.277 207 S C -1.343 173.266 174.600 0.015 0.000 1.165 207 S CA -0.868 57.342 58.200 0.016 0.000 0.822 207 S CB 2.151 65.349 63.200 -0.003 0.000 1.150 207 S HN 0.382 nan 8.310 nan 0.000 0.479 208 L N 1.507 122.727 121.223 -0.005 0.000 2.470 208 L HA 0.538 4.880 4.340 0.003 0.000 0.268 208 L C -1.405 175.457 176.870 -0.013 0.000 0.964 208 L CA 0.147 54.987 54.840 -0.001 0.000 0.839 208 L CB 1.051 43.113 42.059 0.005 0.000 1.276 208 L HN 1.059 nan 8.230 nan 0.000 0.403 209 D N 2.989 123.384 120.400 -0.007 0.000 2.971 209 D HA -0.259 4.383 4.640 0.003 0.000 0.212 209 D C 0.189 176.475 176.300 -0.023 0.000 1.243 209 D CA 1.151 55.145 54.000 -0.011 0.000 0.781 209 D CB -1.231 39.565 40.800 -0.006 0.000 0.894 209 D HN 0.761 nan 8.370 nan 0.000 0.392 210 N N -1.266 117.419 118.700 -0.024 0.000 2.753 210 N HA -0.227 4.515 4.740 0.003 0.000 0.251 210 N C -0.777 174.693 175.510 -0.066 0.000 1.097 210 N CA 1.504 54.534 53.050 -0.035 0.000 0.786 210 N CB -0.735 37.736 38.487 -0.027 0.000 1.137 210 N HN 0.782 nan 8.380 nan 0.000 0.566 211 K N 0.571 120.921 120.400 -0.082 0.000 2.324 211 K HA 0.325 4.647 4.320 0.003 0.000 0.253 211 K C 0.034 176.542 176.600 -0.154 0.000 0.932 211 K CA -0.567 55.630 56.287 -0.150 0.000 0.799 211 K CB 1.950 34.362 32.500 -0.146 0.000 1.154 211 K HN 0.079 nan 8.250 nan 0.000 0.425 212 Q N 0.563 120.222 119.800 -0.235 0.000 2.421 212 Q HA 0.078 4.420 4.340 0.003 0.000 0.255 212 Q C 1.150 177.050 176.000 -0.168 0.000 1.013 212 Q CA -0.019 55.692 55.803 -0.154 0.000 0.895 212 Q CB 0.982 29.667 28.738 -0.088 0.000 1.271 212 Q HN 0.843 nan 8.270 nan 0.000 0.460 213 A N 2.241 125.056 122.820 -0.008 0.000 1.927 213 A HA -0.280 4.042 4.320 0.003 0.000 0.220 213 A C 1.813 179.410 177.584 0.022 0.000 1.185 213 A CA 2.252 54.312 52.037 0.039 0.000 0.639 213 A CB -1.042 18.035 19.000 0.127 0.000 0.820 213 A HN 0.923 nan 8.150 nan 0.000 0.451 214 Y N -0.680 119.613 120.300 -0.012 0.000 2.256 214 Y HA -0.086 4.463 4.550 -0.001 0.000 0.288 214 Y C 1.875 177.737 175.900 -0.063 0.000 1.155 214 Y CA 1.281 59.360 58.100 -0.036 0.000 1.203 214 Y CB -0.956 37.479 38.460 -0.042 0.000 0.980 214 Y HN 0.010 nan 8.280 nan 0.000 0.530 215 V N 1.135 120.617 119.914 -0.719 0.000 2.323 215 V HA -0.245 3.877 4.120 0.003 0.000 0.244 215 V C 2.546 178.572 176.094 -0.114 0.000 1.041 215 V CA 1.469 63.507 62.300 -0.436 0.000 1.025 215 V CB -0.613 30.859 31.823 -0.584 0.000 0.656 215 V HN 0.425 nan 8.190 nan 0.000 0.451 216 I N -0.324 120.179 120.570 -0.113 0.000 2.163 216 I HA -0.332 3.840 4.170 0.003 0.000 0.243 216 I C 2.417 178.537 176.117 0.005 0.000 1.085 216 I CA 2.188 63.477 61.300 -0.020 0.000 1.347 216 I CB -0.935 37.057 38.000 -0.013 0.000 1.044 216 I HN 0.359 nan 8.210 nan 0.000 0.408 217 M N 0.406 120.003 119.600 -0.005 0.000 2.117 217 M HA -0.184 4.298 4.480 0.003 0.000 0.262 217 M C 2.376 178.649 176.300 -0.045 0.000 1.065 217 M CA 2.149 57.459 55.300 0.016 0.000 1.114 217 M CB -0.101 32.535 32.600 0.061 0.000 1.361 217 M HN 0.216 nan 8.290 nan 0.000 0.408 218 A N -0.338 122.353 122.820 -0.215 0.000 1.883 218 A HA -0.268 4.054 4.320 0.003 0.000 0.217 218 A C 1.922 179.335 177.584 -0.285 0.000 1.186 218 A CA 2.099 53.777 52.037 -0.599 0.000 0.624 218 A CB -0.925 17.358 19.000 -1.195 0.000 0.822 218 A HN 0.623 nan 8.150 nan 0.000 0.444 219 Q N -0.352 119.423 119.800 -0.041 0.000 2.079 219 Q HA -0.152 4.190 4.340 0.003 0.000 0.200 219 Q C 1.863 177.938 176.000 0.123 0.000 0.974 219 Q CA 1.924 57.837 55.803 0.183 0.000 0.840 219 Q CB -0.235 28.677 28.738 0.289 0.000 0.898 219 Q HN 0.601 nan 8.270 nan 0.000 0.430 220 E N -0.109 120.144 120.200 0.088 0.000 2.150 220 E HA -0.114 4.238 4.350 0.003 0.000 0.193 220 E C 1.804 178.471 176.600 0.112 0.000 0.985 220 E CA 1.058 57.516 56.400 0.096 0.000 0.814 220 E CB -0.375 29.376 29.700 0.085 0.000 0.752 220 E HN 0.480 nan 8.360 nan 0.000 0.466 221 A N 1.197 124.091 122.820 0.124 0.000 1.902 221 A HA -0.120 4.202 4.320 0.003 0.000 0.217 221 A C 2.359 180.034 177.584 0.152 0.000 1.181 221 A CA 0.984 53.120 52.037 0.165 0.000 0.623 221 A CB -0.662 18.489 19.000 0.251 0.000 0.818 221 A HN 0.186 nan 8.150 nan 0.000 0.443 222 L N -0.274 121.046 121.223 0.162 0.000 2.141 222 L HA -0.186 4.156 4.340 0.003 0.000 0.209 222 L C 2.191 179.091 176.870 0.050 0.000 1.094 222 L CA 1.042 55.951 54.840 0.114 0.000 0.763 222 L CB -0.725 41.430 42.059 0.160 0.000 0.908 222 L HN 0.369 nan 8.230 nan 0.000 0.437 223 N N -0.025 118.695 118.700 0.033 0.000 2.120 223 N HA -0.220 4.522 4.740 0.003 0.000 0.188 223 N C 1.752 177.177 175.510 -0.141 0.000 1.024 223 N CA 1.352 54.336 53.050 -0.111 0.000 0.852 223 N CB -0.269 38.179 38.487 -0.066 0.000 1.003 223 N HN 0.176 nan 8.380 nan 0.000 0.424 224 M N 0.654 120.302 119.600 0.080 0.000 2.132 224 M HA 0.001 4.483 4.480 0.003 0.000 0.263 224 M C 2.143 178.512 176.300 0.114 0.000 1.065 224 M CA 1.101 56.519 55.300 0.196 0.000 1.122 224 M CB -0.805 31.906 32.600 0.185 0.000 1.365 224 M HN 0.049 nan 8.290 nan 0.000 0.411 225 S N -1.106 114.631 115.700 0.062 0.000 2.374 225 S HA -0.185 4.287 4.470 0.003 0.000 0.227 225 S C 2.157 176.758 174.600 0.002 0.000 1.037 225 S CA 1.999 60.219 58.200 0.033 0.000 1.024 225 S CB -0.611 62.606 63.200 0.029 0.000 0.861 225 S HN 0.680 nan 8.310 nan 0.000 0.456 226 S N -0.897 114.777 115.700 -0.043 0.000 2.371 226 S HA -0.041 4.431 4.470 0.003 0.000 0.224 226 S C 1.645 176.208 174.600 -0.061 0.000 1.029 226 S CA 1.081 59.228 58.200 -0.088 0.000 0.978 226 S CB -0.566 62.538 63.200 -0.160 0.000 0.833 226 S HN 0.687 nan 8.310 nan 0.000 0.466 227 Y N 1.785 122.086 120.300 0.003 0.000 2.165 227 Y HA 0.003 4.554 4.550 0.003 0.000 0.286 227 Y C 2.027 177.902 175.900 -0.041 0.000 1.155 227 Y CA 0.921 59.015 58.100 -0.009 0.000 1.164 227 Y CB -0.537 37.926 38.460 0.005 0.000 0.978 227 Y HN 0.244 nan 8.280 nan 0.000 0.513 228 L N -0.163 121.121 121.223 0.102 0.000 2.552 228 L HA -0.075 4.267 4.340 0.003 0.000 0.227 228 L C 0.332 177.165 176.870 -0.061 0.000 1.146 228 L CA 0.426 55.254 54.840 -0.020 0.000 0.858 228 L CB -0.475 41.581 42.059 -0.004 0.000 0.969 228 L HN 0.284 nan 8.230 nan 0.000 0.451 229 N N 0.311 118.981 118.700 -0.050 0.000 2.727 229 N HA -0.232 4.510 4.740 0.003 0.000 0.249 229 N C 1.030 176.441 175.510 -0.165 0.000 1.048 229 N CA 0.522 53.511 53.050 -0.102 0.000 0.714 229 N CB -1.275 37.136 38.487 -0.126 0.000 0.959 229 N HN 0.386 nan 8.380 nan 0.000 0.544 230 L N 0.469 121.634 121.223 -0.098 0.000 2.017 230 L HA -0.161 4.181 4.340 0.003 0.000 0.208 230 L C 2.249 179.033 176.870 -0.143 0.000 1.073 230 L CA 1.500 56.273 54.840 -0.111 0.000 0.745 230 L CB -0.172 41.860 42.059 -0.045 0.000 0.894 230 L HN 0.299 nan 8.230 nan 0.000 0.432 231 E N -0.587 119.564 120.200 -0.083 0.000 2.152 231 E HA -0.265 4.087 4.350 0.003 0.000 0.192 231 E C 2.035 178.581 176.600 -0.091 0.000 0.983 231 E CA 0.622 56.992 56.400 -0.051 0.000 0.818 231 E CB -0.018 29.683 29.700 0.000 0.000 0.758 231 E HN 0.459 nan 8.360 nan 0.000 0.467 232 Q N 0.960 120.686 119.800 -0.123 0.000 2.268 232 Q HA -0.164 4.178 4.340 0.003 0.000 0.210 232 Q C 1.088 176.960 176.000 -0.214 0.000 0.988 232 Q CA 1.207 56.919 55.803 -0.152 0.000 0.883 232 Q CB 0.109 28.748 28.738 -0.165 0.000 0.911 232 Q HN 0.119 nan 8.270 nan 0.000 0.430 233 N N -0.080 118.437 118.700 -0.306 0.000 2.275 233 N HA 0.057 4.799 4.740 0.003 0.000 0.236 233 N C -0.734 174.647 175.510 -0.215 0.000 1.154 233 N CA 0.063 52.883 53.050 -0.383 0.000 0.866 233 N CB 0.753 38.710 38.487 -0.884 0.000 1.093 233 N HN 0.224 nan 8.380 nan 0.000 0.515 234 N N 1.303 119.927 118.700 -0.127 0.000 2.747 234 N HA -0.141 4.601 4.740 0.003 0.000 0.249 234 N C -0.693 174.802 175.510 -0.024 0.000 1.107 234 N CA 1.150 54.170 53.050 -0.051 0.000 0.707 234 N CB -0.623 37.845 38.487 -0.033 0.000 1.054 234 N HN 0.461 nan 8.380 nan 0.000 0.555 235 E N -0.551 119.612 120.200 -0.061 0.000 2.393 235 E HA 0.763 5.115 4.350 0.003 0.000 0.265 235 E C -0.034 176.516 176.600 -0.084 0.000 0.941 235 E CA -0.590 55.744 56.400 -0.110 0.000 0.801 235 E CB 1.502 31.116 29.700 -0.143 0.000 1.313 235 E HN 0.128 nan 8.360 nan 0.000 0.435 236 F N -1.850 117.965 119.950 -0.226 0.000 2.713 236 F HA 0.616 5.144 4.527 0.003 0.000 0.311 236 F C -1.204 174.438 175.800 -0.263 0.000 1.141 236 F CA -1.142 56.688 58.000 -0.282 0.000 0.939 236 F CB 0.743 39.435 39.000 -0.513 0.000 1.325 236 F HN 0.233 nan 8.300 nan 0.000 0.453 237 I N 1.928 122.510 120.570 0.020 0.000 2.339 237 I HA 0.668 4.840 4.170 0.003 0.000 0.290 237 I C 0.426 176.545 176.117 0.003 0.000 0.994 237 I CA -0.296 60.994 61.300 -0.016 0.000 1.191 237 I CB 1.273 39.286 38.000 0.021 0.000 1.343 237 I HN 0.962 nan 8.210 nan 0.000 0.458 238 G N 5.148 113.934 108.800 -0.023 0.000 3.075 238 G HA2 0.730 4.692 3.960 0.003 0.000 0.253 238 G HA3 0.730 4.692 3.960 0.003 0.000 0.253 238 G C -1.327 173.651 174.900 0.130 0.000 1.353 238 G CA -0.340 44.663 45.100 -0.162 0.000 1.051 238 G HN 0.247 nan 8.290 nan 0.000 0.553 239 F N -0.603 119.613 119.950 0.442 0.000 2.540 239 F HA 0.499 5.032 4.527 0.009 0.000 0.317 239 F C 0.022 176.019 175.800 0.329 0.000 1.104 239 F CA -1.504 56.684 58.000 0.314 0.000 0.913 239 F CB 2.117 41.230 39.000 0.188 0.000 1.170 239 F HN 0.128 nan 8.300 nan 0.000 0.450 240 V N 4.087 124.261 119.914 0.433 0.000 2.385 240 V HA 0.448 4.570 4.120 0.003 0.000 0.269 240 V C -0.314 175.894 176.094 0.189 0.000 1.043 240 V CA -0.547 61.894 62.300 0.236 0.000 0.906 240 V CB 1.008 32.931 31.823 0.167 0.000 0.995 240 V HN 0.515 nan 8.190 nan 0.000 0.467 241 V N 4.363 124.368 119.914 0.151 0.000 2.407 241 V HA 0.552 4.674 4.120 0.003 0.000 0.291 241 V C 0.882 176.994 176.094 0.030 0.000 1.018 241 V CA -0.621 61.733 62.300 0.089 0.000 0.842 241 V CB 1.585 33.490 31.823 0.137 0.000 0.996 241 V HN 0.931 nan 8.190 nan 0.000 0.426 242 G N 3.189 111.976 108.800 -0.021 0.000 2.287 242 G HA2 0.282 4.244 3.960 0.003 0.000 0.235 242 G HA3 0.282 4.244 3.960 0.003 0.000 0.235 242 G C 1.021 175.871 174.900 -0.083 0.000 1.258 242 G CA 0.286 45.354 45.100 -0.053 0.000 0.884 242 G HN 1.173 nan 8.290 nan 0.000 0.518 243 A N 2.034 124.820 122.820 -0.057 0.000 2.239 243 A HA 0.001 4.323 4.320 0.003 0.000 0.209 243 A C 1.736 179.225 177.584 -0.159 0.000 1.171 243 A CA 1.111 53.125 52.037 -0.039 0.000 0.768 243 A CB -0.178 18.838 19.000 0.028 0.000 0.790 243 A HN 0.725 nan 8.150 nan 0.000 0.478 244 N N -1.371 117.158 118.700 -0.286 0.000 2.238 244 N HA 0.110 4.852 4.740 0.003 0.000 0.222 244 N C -0.429 174.619 175.510 -0.770 0.000 1.133 244 N CA 0.137 52.885 53.050 -0.503 0.000 0.854 244 N CB 0.065 38.443 38.487 -0.183 0.000 1.041 244 N HN -0.023 nan 8.380 nan 0.000 0.510 245 S N 0.608 115.893 115.700 -0.692 0.000 2.143 245 S HA 0.247 4.719 4.470 0.003 0.000 0.188 245 S C 0.003 174.400 174.600 -0.338 0.000 1.431 245 S CA -0.734 57.203 58.200 -0.438 0.000 1.253 245 S CB -0.426 62.619 63.200 -0.259 0.000 1.137 245 S HN 0.268 nan 8.310 nan 0.000 0.457 246 Y N 1.109 121.428 120.300 0.032 0.000 2.128 246 Y HA -0.187 4.364 4.550 0.002 0.000 0.284 246 Y C 2.156 178.105 175.900 0.081 0.000 1.154 246 Y CA 0.957 59.093 58.100 0.059 0.000 1.149 246 Y CB -0.354 38.141 38.460 0.058 0.000 0.976 246 Y HN 0.305 nan 8.280 nan 0.000 0.505 247 D N 0.357 120.872 120.400 0.192 0.000 2.104 247 D HA -0.159 4.483 4.640 0.003 0.000 0.194 247 D C 1.882 178.302 176.300 0.199 0.000 0.994 247 D CA 1.686 55.794 54.000 0.180 0.000 0.830 247 D CB -0.252 40.628 40.800 0.133 0.000 0.959 247 D HN 0.444 nan 8.370 nan 0.000 0.452 248 E N -0.021 120.222 120.200 0.072 0.000 2.072 248 E HA -0.118 4.234 4.350 0.003 0.000 0.191 248 E C 1.867 178.594 176.600 0.211 0.000 0.985 248 E CA 0.509 56.934 56.400 0.042 0.000 0.801 248 E CB -0.189 29.263 29.700 -0.414 0.000 0.750 248 E HN 0.130 nan 8.360 nan 0.000 0.452 249 M N 1.181 120.869 119.600 0.148 0.000 2.080 249 M HA -0.180 4.302 4.480 0.003 0.000 0.260 249 M C 1.817 178.272 176.300 0.258 0.000 1.068 249 M CA 1.583 57.002 55.300 0.199 0.000 1.109 249 M CB -0.397 32.300 32.600 0.161 0.000 1.342 249 M HN 0.046 nan 8.290 nan 0.000 0.405 250 N N -0.843 118.009 118.700 0.254 0.000 2.084 250 N HA -0.242 4.500 4.740 0.003 0.000 0.190 250 N C 1.994 177.675 175.510 0.284 0.000 1.030 250 N CA 1.850 55.041 53.050 0.236 0.000 0.849 250 N CB -0.525 38.091 38.487 0.215 0.000 1.012 250 N HN 0.607 nan 8.380 nan 0.000 0.423 251 Y N 1.240 121.704 120.300 0.272 0.000 2.145 251 Y HA -0.138 4.418 4.550 0.010 0.000 0.286 251 Y C 2.451 178.613 175.900 0.438 0.000 1.145 251 Y CA 1.392 59.721 58.100 0.381 0.000 1.148 251 Y CB -0.197 38.493 38.460 0.384 0.000 0.981 251 Y HN 0.031 nan 8.280 nan 0.000 0.507 252 I N 0.315 121.280 120.570 0.659 0.000 2.179 252 I HA -0.270 3.902 4.170 0.003 0.000 0.242 252 I C 2.456 178.877 176.117 0.506 0.000 1.088 252 I CA 1.556 63.265 61.300 0.681 0.000 1.357 252 I CB -1.105 37.243 38.000 0.581 0.000 1.051 252 I HN 0.238 nan 8.210 nan 0.000 0.409 253 R N 1.038 121.737 120.500 0.331 0.000 2.092 253 R HA -0.111 4.231 4.340 0.003 0.000 0.231 253 R C 2.204 178.551 176.300 0.079 0.000 1.119 253 R CA 1.951 58.181 56.100 0.217 0.000 0.970 253 R CB -0.920 29.485 30.300 0.174 0.000 0.864 253 R HN 0.270 nan 8.270 nan 0.000 0.440 254 T N -0.368 114.167 114.554 -0.033 0.000 2.701 254 T HA -0.115 4.237 4.350 0.003 0.000 0.263 254 T C 1.271 175.650 174.700 -0.535 0.000 1.040 254 T CA 1.792 63.695 62.100 -0.328 0.000 1.147 254 T CB -0.368 68.197 68.868 -0.505 0.000 0.865 254 T HN 0.275 nan 8.240 nan 0.000 0.426 255 Y N -0.637 119.474 120.300 -0.315 0.000 2.490 255 Y HA 0.292 4.851 4.550 0.014 0.000 0.285 255 Y C 0.351 175.902 175.900 -0.582 0.000 1.117 255 Y CA -0.055 57.727 58.100 -0.529 0.000 1.262 255 Y CB 0.206 38.154 38.460 -0.852 0.000 1.043 255 Y HN 0.117 nan 8.280 nan 0.000 0.553 256 F N 0.349 120.396 119.950 0.163 0.000 2.449 256 F HA 0.367 4.895 4.527 0.001 0.000 0.344 256 F C -2.032 173.834 175.800 0.109 0.000 1.180 256 F CA -2.958 55.156 58.000 0.189 0.000 1.209 256 F CB 0.775 40.002 39.000 0.378 0.000 1.440 256 F HN -0.127 nan 8.300 nan 0.000 0.526 257 P HA -0.107 nan 4.420 nan 0.000 0.220 257 P C 0.628 178.009 177.300 0.135 0.000 1.148 257 P CA 1.349 64.507 63.100 0.098 0.000 0.803 257 P CB 0.332 32.045 31.700 0.022 0.000 0.782 258 N N -0.992 117.748 118.700 0.066 0.000 2.275 258 N HA 0.061 4.803 4.740 0.003 0.000 0.236 258 N C 0.236 175.580 175.510 -0.278 0.000 1.154 258 N CA -0.125 52.856 53.050 -0.115 0.000 0.866 258 N CB -0.214 38.227 38.487 -0.077 0.000 1.093 258 N HN 0.256 nan 8.380 nan 0.000 0.515 259 C N -0.031 119.189 119.300 -0.135 0.000 2.656 259 C HA 0.377 4.839 4.460 0.003 0.000 0.391 259 C C 0.453 175.197 174.990 -0.410 0.000 1.300 259 C CA -1.081 57.797 59.018 -0.232 0.000 2.302 259 C CB -1.028 26.621 27.740 -0.151 0.000 2.655 259 C HN 0.254 nan 8.230 nan 0.000 0.656 260 Y N 1.519 121.545 120.300 -0.457 0.000 2.341 260 Y HA 0.651 5.203 4.550 0.003 0.000 0.340 260 Y C 0.657 176.535 175.900 -0.036 0.000 0.997 260 Y CA -0.269 57.605 58.100 -0.377 0.000 1.149 260 Y CB 0.681 38.614 38.460 -0.878 0.000 1.171 260 Y HN 0.528 nan 8.280 nan 0.000 0.494 261 I N 4.919 125.615 120.570 0.210 0.000 2.474 261 I HA 0.300 4.472 4.170 0.003 0.000 0.294 261 I C -1.194 175.044 176.117 0.201 0.000 1.005 261 I CA -1.079 60.386 61.300 0.274 0.000 1.113 261 I CB 1.921 40.048 38.000 0.211 0.000 1.289 261 I HN 0.351 nan 8.210 nan 0.000 0.436 262 L N 5.381 126.649 121.223 0.076 0.000 2.313 262 L HA 0.551 4.893 4.340 0.003 0.000 0.283 262 L C -0.470 176.373 176.870 -0.044 0.000 1.013 262 L CA 0.231 54.960 54.840 -0.186 0.000 0.816 262 L CB 1.726 43.341 42.059 -0.740 0.000 1.236 262 L HN 0.531 nan 8.230 nan 0.000 0.419 263 S N 7.091 122.774 115.700 -0.028 0.000 2.653 263 S HA 0.661 5.133 4.470 0.003 0.000 0.272 263 S C -2.744 171.849 174.600 -0.012 0.000 1.221 263 S CA -1.116 57.088 58.200 0.006 0.000 1.149 263 S CB 0.666 63.889 63.200 0.038 0.000 1.029 263 S HN 0.592 nan 8.310 nan 0.000 0.481 264 P HA 0.611 nan 4.420 nan 0.000 0.283 264 P C 0.608 177.903 177.300 -0.008 0.000 1.271 264 P CA -0.042 63.049 63.100 -0.015 0.000 0.841 264 P CB 1.341 33.039 31.700 -0.002 0.000 1.122 265 G N -0.135 108.661 108.800 -0.007 0.000 2.260 265 G HA2 -0.130 3.832 3.960 0.003 0.000 0.179 265 G HA3 -0.130 3.832 3.960 0.003 0.000 0.179 265 G C -0.087 174.824 174.900 0.017 0.000 1.002 265 G CA -0.403 44.699 45.100 0.003 0.000 0.677 265 G HN 0.426 nan 8.290 nan 0.000 0.486 266 I N 1.253 121.830 120.570 0.012 0.000 2.472 266 I HA 0.531 4.703 4.170 0.003 0.000 0.290 266 I C 1.505 177.634 176.117 0.019 0.000 1.016 266 I CA 1.257 62.581 61.300 0.040 0.000 1.348 266 I CB 1.339 39.373 38.000 0.057 0.000 1.417 266 I HN 0.843 nan 8.210 nan 0.000 0.521 267 G N 4.184 113.035 108.800 0.085 0.000 3.299 267 G HA2 -0.293 3.669 3.960 0.003 0.000 0.251 267 G HA3 -0.293 3.669 3.960 0.003 0.000 0.251 267 G C 0.970 175.916 174.900 0.076 0.000 1.741 267 G CA 0.377 45.539 45.100 0.103 0.000 1.151 267 G HN 0.812 nan 8.290 nan 0.000 0.561 268 A N 0.134 122.984 122.820 0.048 0.000 1.972 268 A HA 0.154 4.476 4.320 0.003 0.000 0.219 268 A C 2.010 179.622 177.584 0.047 0.000 1.169 268 A CA 2.336 54.402 52.037 0.048 0.000 0.635 268 A CB -0.365 18.660 19.000 0.040 0.000 0.810 268 A HN 0.719 nan 8.150 nan 0.000 0.446 269 Q N -0.186 119.639 119.800 0.042 0.000 2.201 269 Q HA 0.093 4.435 4.340 0.003 0.000 0.217 269 Q C -0.327 175.702 176.000 0.047 0.000 0.860 269 Q CA 0.040 55.867 55.803 0.039 0.000 0.984 269 Q CB 0.136 28.892 28.738 0.029 0.000 1.095 269 Q HN 0.772 nan 8.270 nan 0.000 0.477 270 N N -1.234 117.503 118.700 0.062 0.000 2.765 270 N HA -0.183 4.559 4.740 0.003 0.000 0.248 270 N C 0.444 176.012 175.510 0.097 0.000 1.063 270 N CA 0.881 53.976 53.050 0.075 0.000 0.862 270 N CB -1.902 36.623 38.487 0.063 0.000 1.145 270 N HN 0.431 nan 8.380 nan 0.000 0.581 271 G N 0.554 109.410 108.800 0.093 0.000 2.732 271 G HA2 0.172 4.134 3.960 0.003 0.000 0.244 271 G HA3 0.172 4.134 3.960 0.003 0.000 0.244 271 G C -0.371 174.645 174.900 0.193 0.000 1.226 271 G CA 0.220 45.398 45.100 0.131 0.000 0.860 271 G HN 0.330 nan 8.290 nan 0.000 0.583 272 D N 0.734 121.318 120.400 0.307 0.000 2.381 272 D HA 0.159 4.801 4.640 0.003 0.000 0.235 272 D C 1.108 177.535 176.300 0.212 0.000 1.068 272 D CA -0.742 53.397 54.000 0.232 0.000 0.832 272 D CB 1.872 42.760 40.800 0.146 0.000 1.101 272 D HN 0.112 nan 8.370 nan 0.000 0.515 273 L N 5.789 127.113 121.223 0.169 0.000 2.005 273 L HA -0.133 4.209 4.340 0.003 0.000 0.207 273 L C 2.115 179.057 176.870 0.120 0.000 1.072 273 L CA 1.778 56.708 54.840 0.151 0.000 0.744 273 L CB -0.841 41.317 42.059 0.165 0.000 0.895 273 L HN 0.634 nan 8.230 nan 0.000 0.433 274 H N 0.192 119.282 119.070 0.034 0.000 2.321 274 H HA -0.163 4.395 4.556 0.003 0.000 0.300 274 H C 2.142 177.468 175.328 -0.003 0.000 1.087 274 H CA 2.157 58.205 56.048 -0.001 0.000 1.319 274 H CB 0.286 30.029 29.762 -0.032 0.000 1.379 274 H HN 0.373 nan 8.280 nan 0.000 0.501 275 K N -0.591 119.884 120.400 0.124 0.000 2.057 275 K HA -0.080 4.242 4.320 0.003 0.000 0.207 275 K C 2.299 178.985 176.600 0.142 0.000 1.049 275 K CA 1.661 57.962 56.287 0.023 0.000 0.931 275 K CB -0.004 32.281 32.500 -0.359 0.000 0.714 275 K HN 0.217 nan 8.250 nan 0.000 0.440 276 T N 1.907 116.607 114.554 0.243 0.000 2.674 276 T HA -0.143 4.209 4.350 0.003 0.000 0.265 276 T C 1.716 176.505 174.700 0.149 0.000 1.039 276 T CA 1.132 63.385 62.100 0.255 0.000 1.150 276 T CB -0.219 68.782 68.868 0.221 0.000 0.864 276 T HN 0.058 nan 8.240 nan 0.000 0.427 277 L N 0.934 122.205 121.223 0.080 0.000 2.093 277 L HA -0.016 4.326 4.340 0.003 0.000 0.208 277 L C 2.496 179.399 176.870 0.056 0.000 1.085 277 L CA 1.765 56.637 54.840 0.053 0.000 0.755 277 L CB -1.207 40.845 42.059 -0.013 0.000 0.904 277 L HN 0.203 nan 8.230 nan 0.000 0.435 278 T N -0.104 114.432 114.554 -0.031 0.000 2.708 278 T HA -0.139 4.213 4.350 0.003 0.000 0.266 278 T C 1.729 176.481 174.700 0.086 0.000 1.037 278 T CA 1.640 63.723 62.100 -0.027 0.000 1.146 278 T CB -0.290 68.544 68.868 -0.056 0.000 0.865 278 T HN 0.400 nan 8.240 nan 0.000 0.435 279 N N 0.730 119.503 118.700 0.120 0.000 2.331 279 N HA -0.024 4.718 4.740 0.003 0.000 0.180 279 N C 1.856 177.469 175.510 0.172 0.000 1.019 279 N CA 0.998 54.140 53.050 0.154 0.000 0.881 279 N CB -0.140 38.465 38.487 0.197 0.000 0.972 279 N HN 0.469 nan 8.380 nan 0.000 0.435 280 G N -0.807 108.098 108.800 0.176 0.000 3.233 280 G HA2 -0.045 3.917 3.960 0.003 0.000 0.234 280 G HA3 -0.045 3.917 3.960 0.003 0.000 0.234 280 G C 0.051 175.051 174.900 0.167 0.000 1.137 280 G CA -0.429 44.773 45.100 0.170 0.000 0.763 280 G HN 0.209 nan 8.290 nan 0.000 0.549 281 Y N 2.229 122.565 120.300 0.059 0.000 2.712 281 Y HA 0.253 4.804 4.550 0.002 0.000 0.333 281 Y C 0.048 175.999 175.900 0.085 0.000 1.225 281 Y CA -0.033 58.096 58.100 0.048 0.000 1.499 281 Y CB 0.205 38.660 38.460 -0.007 0.000 1.288 281 Y HN 0.204 nan 8.280 nan 0.000 0.575 282 H N 5.978 124.544 119.070 -0.840 0.000 2.851 282 H HA 0.199 4.756 4.556 0.003 0.000 0.372 282 H C 0.310 175.023 175.328 -1.026 0.000 1.158 282 H CA -0.285 55.300 56.048 -0.771 0.000 1.159 282 H CB 2.004 31.529 29.762 -0.395 0.000 1.757 282 H HN 0.850 nan 8.280 nan 0.000 0.546 283 K N 1.403 121.369 120.400 -0.724 0.000 2.147 283 K HA 0.025 4.347 4.320 0.003 0.000 0.205 283 K C 0.075 176.667 176.600 -0.013 0.000 1.049 283 K CA 1.067 57.207 56.287 -0.246 0.000 0.936 283 K CB 0.150 32.594 32.500 -0.093 0.000 0.722 283 K HN 0.090 nan 8.250 nan 0.000 0.446 284 S N 2.205 117.983 115.700 0.130 0.000 3.483 284 S HA 0.102 4.574 4.470 0.003 0.000 0.274 284 S C -0.170 174.293 174.600 -0.229 0.000 1.289 284 S CA -0.880 57.240 58.200 -0.133 0.000 0.938 284 S CB -0.222 62.860 63.200 -0.197 0.000 1.453 284 S HN 0.442 nan 8.310 nan 0.000 0.494 285 Y N 0.970 121.197 120.300 -0.121 0.000 2.578 285 Y HA 0.101 4.653 4.550 0.003 0.000 0.297 285 Y C 1.959 177.801 175.900 -0.097 0.000 1.176 285 Y CA 0.040 58.063 58.100 -0.129 0.000 1.315 285 Y CB -0.502 37.918 38.460 -0.067 0.000 1.031 285 Y HN 0.549 nan 8.280 nan 0.000 0.524 286 E N 2.282 122.369 120.200 -0.188 0.000 2.333 286 E HA -0.202 4.150 4.350 0.003 0.000 0.198 286 E C 0.848 177.397 176.600 -0.085 0.000 1.007 286 E CA 0.945 57.293 56.400 -0.088 0.000 0.845 286 E CB -0.312 29.315 29.700 -0.122 0.000 0.766 286 E HN 0.605 nan 8.360 nan 0.000 0.507 287 K N 0.365 120.598 120.400 -0.279 0.000 2.525 287 K HA 0.066 4.388 4.320 0.003 0.000 0.192 287 K C 0.364 176.883 176.600 -0.136 0.000 1.029 287 K CA 0.155 56.189 56.287 -0.421 0.000 1.029 287 K CB 0.080 32.074 32.500 -0.843 0.000 0.814 287 K HN 0.081 nan 8.250 nan 0.000 0.503 288 I N 1.066 121.628 120.570 -0.014 0.000 2.714 288 I HA 0.157 4.329 4.170 0.003 0.000 0.276 288 I C -1.250 174.912 176.117 0.076 0.000 1.196 288 I CA -0.775 60.557 61.300 0.054 0.000 1.068 288 I CB 0.580 38.622 38.000 0.070 0.000 1.291 288 I HN -0.106 nan 8.210 nan 0.000 0.530 289 L N 6.262 127.527 121.223 0.071 0.000 2.319 289 L HA 0.388 4.730 4.340 0.003 0.000 0.280 289 L C -0.225 176.657 176.870 0.020 0.000 1.099 289 L CA -0.368 54.502 54.840 0.051 0.000 0.828 289 L CB 0.616 42.694 42.059 0.032 0.000 1.150 289 L HN 0.321 nan 8.230 nan 0.000 0.442 290 I N 4.034 124.615 120.570 0.019 0.000 2.306 290 I HA 0.138 4.310 4.170 0.003 0.000 0.288 290 I C 0.230 176.317 176.117 -0.049 0.000 1.036 290 I CA -0.013 61.286 61.300 -0.002 0.000 1.221 290 I CB 0.712 38.722 38.000 0.017 0.000 1.385 290 I HN 0.658 nan 8.210 nan 0.000 0.472 291 N N 7.936 126.598 118.700 -0.063 0.000 2.444 291 N HA 0.282 5.024 4.740 0.003 0.000 0.271 291 N C -1.188 174.240 175.510 -0.137 0.000 1.069 291 N CA -0.298 52.696 53.050 -0.093 0.000 0.965 291 N CB 1.263 39.708 38.487 -0.069 0.000 1.092 291 N HN 0.319 nan 8.380 nan 0.000 0.476 292 I N 3.138 123.588 120.570 -0.199 0.000 2.439 292 I HA 0.273 4.445 4.170 0.003 0.000 0.285 292 I C 1.019 177.016 176.117 -0.200 0.000 1.021 292 I CA -0.483 60.647 61.300 -0.282 0.000 1.091 292 I CB 0.911 38.566 38.000 -0.576 0.000 1.242 292 I HN 0.666 nan 8.210 nan 0.000 0.439 293 G N 5.607 114.325 108.800 -0.138 0.000 2.529 293 G HA2 0.104 4.066 3.960 0.003 0.000 0.220 293 G HA3 0.104 4.066 3.960 0.003 0.000 0.220 293 G C 1.271 176.130 174.900 -0.067 0.000 1.976 293 G CA -0.010 45.033 45.100 -0.094 0.000 0.789 293 G HN 0.470 nan 8.290 nan 0.000 0.695 294 R N 0.529 121.000 120.500 -0.048 0.000 2.117 294 R HA -0.063 4.279 4.340 0.003 0.000 0.243 294 R C 2.815 179.130 176.300 0.025 0.000 1.143 294 R CA 1.306 57.402 56.100 -0.006 0.000 0.968 294 R CB -0.400 29.905 30.300 0.008 0.000 0.863 294 R HN 0.347 nan 8.270 nan 0.000 0.444 295 A N 0.420 123.248 122.820 0.014 0.000 2.076 295 A HA -0.146 4.176 4.320 0.003 0.000 0.220 295 A C 1.944 179.593 177.584 0.108 0.000 1.160 295 A CA 1.287 53.370 52.037 0.076 0.000 0.653 295 A CB -0.320 18.741 19.000 0.102 0.000 0.801 295 A HN 0.248 nan 8.150 nan 0.000 0.455 296 I N -1.289 119.304 120.570 0.037 0.000 2.729 296 I HA -0.088 4.084 4.170 0.003 0.000 0.256 296 I C 2.643 178.797 176.117 0.062 0.000 1.115 296 I CA 1.399 62.731 61.300 0.053 0.000 1.446 296 I CB -0.213 37.782 38.000 -0.008 0.000 1.176 296 I HN 0.425 nan 8.210 nan 0.000 0.446 297 T N -1.871 112.717 114.554 0.056 0.000 3.023 297 T HA -0.001 4.352 4.350 0.003 0.000 0.266 297 T C 1.525 176.350 174.700 0.208 0.000 1.093 297 T CA 0.662 62.835 62.100 0.121 0.000 1.129 297 T CB -0.159 68.786 68.868 0.128 0.000 0.899 297 T HN 0.168 nan 8.240 nan 0.000 0.491 298 K N 1.335 121.814 120.400 0.133 0.000 2.410 298 K HA 0.203 4.525 4.320 0.003 0.000 0.200 298 K C 0.397 177.064 176.600 0.113 0.000 1.023 298 K CA -0.306 56.051 56.287 0.118 0.000 1.149 298 K CB 0.148 32.693 32.500 0.075 0.000 0.859 298 K HN 0.290 nan 8.250 nan 0.000 0.514 299 N N 1.578 120.354 118.700 0.125 0.000 2.455 299 N HA 0.099 4.841 4.740 0.003 0.000 0.280 299 N C -2.148 173.428 175.510 0.109 0.000 1.055 299 N CA -1.796 51.327 53.050 0.121 0.000 0.961 299 N CB 1.696 40.264 38.487 0.135 0.000 1.121 299 N HN -0.220 nan 8.380 nan 0.000 0.476 300 P HA -0.091 nan 4.420 nan 0.000 0.216 300 P C -0.642 176.421 177.300 -0.395 0.000 1.150 300 P CA 1.521 64.544 63.100 -0.128 0.000 0.843 300 P CB 0.039 31.684 31.700 -0.091 0.000 0.787 301 Y N -1.790 118.604 120.300 0.157 0.000 2.686 301 Y HA 0.259 4.811 4.550 0.003 0.000 0.331 301 Y C -1.530 174.434 175.900 0.106 0.000 0.996 301 Y CA -2.430 55.760 58.100 0.150 0.000 1.293 301 Y CB 0.942 39.472 38.460 0.117 0.000 1.092 301 Y HN 0.010 nan 8.280 nan 0.000 0.524 302 P HA -0.234 nan 4.420 nan 0.000 0.217 302 P C 1.429 178.782 177.300 0.089 0.000 1.150 302 P CA 1.345 64.485 63.100 0.066 0.000 0.832 302 P CB 0.556 32.203 31.700 -0.088 0.000 0.787 303 Q N 0.618 120.487 119.800 0.114 0.000 2.077 303 Q HA -0.205 4.137 4.340 0.003 0.000 0.206 303 Q C 2.137 178.221 176.000 0.141 0.000 0.989 303 Q CA 1.983 57.888 55.803 0.170 0.000 0.853 303 Q CB -0.210 28.640 28.738 0.186 0.000 0.907 303 Q HN 0.224 nan 8.270 nan 0.000 0.418 304 K N -0.359 120.121 120.400 0.132 0.000 2.097 304 K HA -0.086 4.236 4.320 0.003 0.000 0.205 304 K C 2.045 178.661 176.600 0.027 0.000 1.050 304 K CA 1.007 57.333 56.287 0.064 0.000 0.938 304 K CB -0.150 32.398 32.500 0.080 0.000 0.718 304 K HN 0.210 nan 8.250 nan 0.000 0.442 305 A N 1.713 124.586 122.820 0.087 0.000 1.877 305 A HA -0.151 4.171 4.320 0.003 0.000 0.216 305 A C 2.417 180.090 177.584 0.149 0.000 1.186 305 A CA 1.947 54.057 52.037 0.122 0.000 0.620 305 A CB -0.847 18.256 19.000 0.172 0.000 0.822 305 A HN 0.325 nan 8.150 nan 0.000 0.443 306 A N -0.938 121.931 122.820 0.081 0.000 1.877 306 A HA -0.253 4.069 4.320 0.003 0.000 0.216 306 A C 2.227 179.642 177.584 -0.282 0.000 1.186 306 A CA 1.902 53.953 52.037 0.023 0.000 0.620 306 A CB -0.700 18.373 19.000 0.121 0.000 0.822 306 A HN 0.658 nan 8.150 nan 0.000 0.443 307 Q N -1.043 118.393 119.800 -0.606 0.000 2.096 307 Q HA -0.191 4.151 4.340 0.003 0.000 0.204 307 Q C 2.146 177.951 176.000 -0.326 0.000 0.982 307 Q CA 1.918 57.164 55.803 -0.929 0.000 0.850 307 Q CB -0.181 28.215 28.738 -0.569 0.000 0.901 307 Q HN 0.724 nan 8.270 nan 0.000 0.422 308 M N -1.053 118.435 119.600 -0.186 0.000 2.200 308 M HA -0.163 4.319 4.480 0.003 0.000 0.265 308 M C 1.702 177.900 176.300 -0.170 0.000 1.066 308 M CA 1.227 56.427 55.300 -0.167 0.000 1.127 308 M CB -0.188 32.284 32.600 -0.213 0.000 1.379 308 M HN 0.254 nan 8.290 nan 0.000 0.420 309 Y N -1.022 119.245 120.300 -0.055 0.000 2.181 309 Y HA -0.279 4.273 4.550 0.003 0.000 0.288 309 Y C 2.358 178.260 175.900 0.003 0.000 1.146 309 Y CA 1.827 59.914 58.100 -0.022 0.000 1.164 309 Y CB -0.832 37.620 38.460 -0.014 0.000 0.982 309 Y HN 0.199 nan 8.280 nan 0.000 0.515 310 Y N 1.159 121.453 120.300 -0.008 0.000 2.128 310 Y HA -0.302 4.250 4.550 0.004 0.000 0.284 310 Y C 2.041 177.919 175.900 -0.038 0.000 1.154 310 Y CA 2.061 60.144 58.100 -0.029 0.000 1.149 310 Y CB -0.425 37.966 38.460 -0.116 0.000 0.976 310 Y HN 0.076 nan 8.280 nan 0.000 0.505 311 D N -0.280 120.147 120.400 0.045 0.000 2.117 311 D HA -0.202 4.440 4.640 0.003 0.000 0.198 311 D C 2.134 178.383 176.300 -0.084 0.000 0.982 311 D CA 1.518 55.498 54.000 -0.035 0.000 0.828 311 D CB -0.454 40.346 40.800 -0.001 0.000 0.967 311 D HN 0.554 nan 8.370 nan 0.000 0.464 312 Q N 0.232 119.991 119.800 -0.068 0.000 2.050 312 Q HA -0.111 4.231 4.340 0.003 0.000 0.202 312 Q C 2.374 178.336 176.000 -0.063 0.000 0.980 312 Q CA 0.940 56.707 55.803 -0.060 0.000 0.840 312 Q CB -0.119 28.580 28.738 -0.065 0.000 0.898 312 Q HN 0.243 nan 8.270 nan 0.000 0.424 313 I N 1.402 121.941 120.570 -0.052 0.000 2.151 313 I HA -0.366 3.806 4.170 0.003 0.000 0.243 313 I C 1.808 177.814 176.117 -0.185 0.000 1.080 313 I CA 1.366 62.611 61.300 -0.092 0.000 1.339 313 I CB -0.423 37.540 38.000 -0.062 0.000 1.039 313 I HN 0.320 nan 8.210 nan 0.000 0.409 314 N N 1.000 119.552 118.700 -0.247 0.000 2.188 314 N HA -0.113 4.629 4.740 0.003 0.000 0.184 314 N C 1.834 177.229 175.510 -0.192 0.000 1.018 314 N CA 1.521 54.400 53.050 -0.285 0.000 0.858 314 N CB -0.495 37.768 38.487 -0.373 0.000 0.989 314 N HN 0.384 nan 8.380 nan 0.000 0.426 315 A N 0.981 123.719 122.820 -0.138 0.000 1.898 315 A HA -0.031 4.291 4.320 0.003 0.000 0.216 315 A C 2.276 179.801 177.584 -0.098 0.000 1.181 315 A CA 0.861 52.841 52.037 -0.094 0.000 0.620 315 A CB -0.627 18.337 19.000 -0.059 0.000 0.819 315 A HN 0.206 nan 8.150 nan 0.000 0.442 316 I N -0.338 120.161 120.570 -0.118 0.000 2.252 316 I HA -0.245 3.927 4.170 0.003 0.000 0.245 316 I C 2.324 178.303 176.117 -0.231 0.000 1.102 316 I CA 0.995 62.183 61.300 -0.187 0.000 1.385 316 I CB -0.347 37.498 38.000 -0.258 0.000 1.064 316 I HN 0.267 nan 8.210 nan 0.000 0.414 317 L N 0.505 121.596 121.223 -0.220 0.000 2.079 317 L HA -0.263 4.079 4.340 0.003 0.000 0.210 317 L C 2.628 179.379 176.870 -0.199 0.000 1.081 317 L CA 1.510 56.216 54.840 -0.224 0.000 0.752 317 L CB -0.534 41.309 42.059 -0.361 0.000 0.896 317 L HN 0.243 nan 8.230 nan 0.000 0.433 318 K N -0.337 119.963 120.400 -0.166 0.000 2.025 318 K HA -0.181 4.141 4.320 0.003 0.000 0.207 318 K C 2.155 178.677 176.600 -0.129 0.000 1.049 318 K CA 1.175 57.391 56.287 -0.119 0.000 0.933 318 K CB 0.007 32.455 32.500 -0.088 0.000 0.714 318 K HN 0.326 nan 8.250 nan 0.000 0.438 319 Q N 0.343 120.063 119.800 -0.132 0.000 2.062 319 Q HA -0.235 4.107 4.340 0.003 0.000 0.209 319 Q C 1.703 177.583 176.000 -0.200 0.000 0.996 319 Q CA 2.250 57.978 55.803 -0.124 0.000 0.859 319 Q CB -0.290 28.406 28.738 -0.071 0.000 0.920 319 Q HN 0.369 nan 8.270 nan 0.000 0.415 320 N N -0.409 118.081 118.700 -0.349 0.000 2.459 320 N HA -0.003 4.739 4.740 0.003 0.000 0.181 320 N C 0.738 175.932 175.510 -0.526 0.000 1.046 320 N CA 0.187 52.882 53.050 -0.592 0.000 0.904 320 N CB 0.089 37.866 38.487 -1.183 0.000 0.964 320 N HN 0.201 nan 8.380 nan 0.000 0.444 321 M N 0.000 119.432 119.600 -0.280 0.000 2.572 321 M HA 0.000 4.482 4.480 0.003 0.000 0.227 321 M CA 0.000 55.260 55.300 -0.066 0.000 0.988 321 M CB 0.000 32.601 32.600 0.001 0.000 1.302 321 M HN 0.000 nan 8.290 nan 0.000 0.411