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 1o8l_1_A DATA FIRST_RESID 1 DATA SEQUENCE ATDTGGYAAT AGGNVTGAVS KTATSMQDIV NIIDAARLDA NGKKVKGGAY DATA SEQUENCE PLVITYTGNE DSLINAAAAN IcGQWSKDPR GVEIKEFTKG ITIIGANGSS DATA SEQUENCE ANFGIWIKKS SDVVVQNMRI GYLPGGAKDG DMIRVDDSPN VWVDHNELFA DATA SEQUENCE ANHEcDGTPD NDTTFESAVD IKGASNTVTV SYNYIHGVKK VGLDGSSSSD DATA SEQUENCE TGRNITYHHN YYNDVNARLP LQRGGLVHAY NNLYTNITGS GLNVRQNGQA DATA SEQUENCE LIENNWFEKA INPVTSRYDG KNFGTWVLKG NNITKPADFS TYSITWTADT DATA SEQUENCE KPYVNADSWT STGTFPTVAY NYSPVSAQcV KDKLPGYAGV GKNLATLTST DATA SEQUENCE AcK 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.600 177.584 0.027 0.000 1.274 1 A CA 0.000 52.060 52.037 0.038 0.000 0.836 1 A CB 0.000 19.015 19.000 0.025 0.000 0.831 2 T N -1.773 112.781 114.554 0.000 0.000 3.186 2 T HA 0.354 4.715 4.350 0.018 0.000 0.257 2 T C -0.090 174.541 174.700 -0.115 0.000 1.029 2 T CA 0.815 62.897 62.100 -0.030 0.000 0.916 2 T CB -0.542 68.322 68.868 -0.006 0.000 1.041 2 T HN 0.633 nan 8.240 nan 0.000 0.562 3 D N 2.082 122.406 120.400 -0.125 0.000 2.277 3 D HA 0.307 4.958 4.640 0.018 0.000 0.249 3 D C 1.218 177.272 176.300 -0.411 0.000 1.134 3 D CA -0.054 53.835 54.000 -0.185 0.000 0.863 3 D CB 1.479 42.234 40.800 -0.074 0.000 1.143 3 D HN 0.245 nan 8.370 nan 0.000 0.458 4 T N 0.373 114.588 114.554 -0.566 0.000 3.040 4 T HA 0.333 4.694 4.350 0.018 0.000 0.266 4 T C 1.448 175.937 174.700 -0.351 0.000 1.005 4 T CA 0.253 61.753 62.100 -0.999 0.000 0.906 4 T CB 0.183 68.180 68.868 -1.450 0.000 1.082 4 T HN 0.649 nan 8.240 nan 0.000 0.531 5 G N 0.072 108.739 108.800 -0.222 0.000 2.148 5 G HA2 0.130 4.101 3.960 0.018 0.000 0.254 5 G HA3 0.130 4.101 3.960 0.018 0.000 0.254 5 G C 0.421 175.061 174.900 -0.434 0.000 0.981 5 G CA -0.125 44.886 45.100 -0.148 0.000 0.670 5 G HN 1.299 nan 8.290 nan 0.000 0.528 6 G N -2.503 105.880 108.800 -0.695 0.000 2.782 6 G HA2 0.564 4.535 3.960 0.018 0.000 0.304 6 G HA3 0.564 4.535 3.960 0.018 0.000 0.304 6 G C 0.280 174.522 174.900 -1.097 0.000 1.315 6 G CA 0.092 44.522 45.100 -1.117 0.000 0.791 6 G HN 0.098 nan 8.290 nan 0.000 0.519 7 Y N 0.541 120.511 120.300 -0.551 0.000 2.333 7 Y HA 0.208 4.769 4.550 0.017 0.000 0.290 7 Y C 2.295 178.128 175.900 -0.112 0.000 1.144 7 Y CA 1.088 59.100 58.100 -0.146 0.000 1.228 7 Y CB -0.268 38.228 38.460 0.061 0.000 0.985 7 Y HN 0.504 nan 8.280 nan 0.000 0.542 8 A N 0.533 123.343 122.820 -0.018 0.000 2.401 8 A HA 0.619 4.949 4.320 0.018 0.000 0.259 8 A C 0.047 177.557 177.584 -0.123 0.000 1.103 8 A CA 0.088 52.105 52.037 -0.033 0.000 0.789 8 A CB -0.146 18.840 19.000 -0.023 0.000 1.035 8 A HN 0.278 nan 8.150 nan 0.000 0.491 9 A N 3.171 125.960 122.820 -0.052 0.000 2.483 9 A HA 0.700 5.031 4.320 0.018 0.000 0.308 9 A C -0.121 177.449 177.584 -0.024 0.000 1.291 9 A CA -0.284 51.714 52.037 -0.066 0.000 0.774 9 A CB 0.437 19.430 19.000 -0.011 0.000 1.134 9 A HN 0.950 nan 8.150 nan 0.000 0.471 10 T N 0.328 114.858 114.554 -0.040 0.000 2.889 10 T HA 0.600 4.961 4.350 0.018 0.000 0.315 10 T C 0.509 175.265 174.700 0.094 0.000 1.291 10 T CA 0.174 62.305 62.100 0.053 0.000 1.028 10 T CB 1.895 70.835 68.868 0.121 0.000 1.235 10 T HN 0.989 nan 8.240 nan 0.000 0.491 11 A N 0.272 123.166 122.820 0.123 0.000 2.382 11 A HA 0.741 5.072 4.320 0.018 0.000 0.228 11 A C 1.480 179.167 177.584 0.171 0.000 1.217 11 A CA 0.986 53.113 52.037 0.150 0.000 0.923 11 A CB -0.662 18.401 19.000 0.105 0.000 0.979 11 A HN 1.881 nan 8.150 nan 0.000 0.515 12 G N -0.233 108.667 108.800 0.167 0.000 2.561 12 G HA2 -0.116 3.855 3.960 0.018 0.000 0.289 12 G HA3 -0.116 3.855 3.960 0.018 0.000 0.289 12 G C 1.130 176.112 174.900 0.137 0.000 1.169 12 G CA 0.192 45.387 45.100 0.157 0.000 0.980 12 G HN 1.366 nan 8.290 nan 0.000 0.550 13 G N 0.265 109.141 108.800 0.126 0.000 3.189 13 G HA2 0.237 4.208 3.960 0.018 0.000 0.225 13 G HA3 0.237 4.208 3.960 0.018 0.000 0.225 13 G C 0.772 175.738 174.900 0.111 0.000 1.159 13 G CA 0.902 46.080 45.100 0.129 0.000 0.763 13 G HN 0.709 nan 8.290 nan 0.000 0.549 14 N N 1.371 120.134 118.700 0.105 0.000 3.259 14 N HA 0.125 4.875 4.740 0.018 0.000 0.308 14 N C 0.200 175.761 175.510 0.086 0.000 1.334 14 N CA -0.012 53.093 53.050 0.090 0.000 1.202 14 N CB 0.244 38.787 38.487 0.094 0.000 1.485 14 N HN 0.170 nan 8.380 nan 0.000 0.549 15 V N -2.213 117.752 119.914 0.086 0.000 3.182 15 V HA 0.517 4.648 4.120 0.018 0.000 0.311 15 V C 0.758 176.892 176.094 0.067 0.000 1.221 15 V CA -0.866 61.480 62.300 0.076 0.000 1.060 15 V CB 0.864 32.735 31.823 0.081 0.000 1.164 15 V HN -0.000 nan 8.190 nan 0.000 0.466 16 T N 0.715 115.304 114.554 0.058 0.000 2.870 16 T HA 0.499 4.860 4.350 0.018 0.000 0.300 16 T C 1.093 175.827 174.700 0.057 0.000 0.989 16 T CA 1.472 63.602 62.100 0.050 0.000 1.139 16 T CB -0.122 68.770 68.868 0.040 0.000 0.920 16 T HN 2.346 nan 8.240 nan 0.000 0.537 17 G N 3.002 111.831 108.800 0.049 0.000 2.176 17 G HA2 -0.107 3.863 3.960 0.018 0.000 0.253 17 G HA3 -0.107 3.863 3.960 0.018 0.000 0.253 17 G C 0.318 175.261 174.900 0.072 0.000 0.979 17 G CA 0.039 45.169 45.100 0.051 0.000 0.641 17 G HN 1.228 nan 8.290 nan 0.000 0.530 18 A N -0.124 122.746 122.820 0.084 0.000 2.511 18 A HA 0.561 4.892 4.320 0.018 0.000 0.242 18 A C 0.602 178.237 177.584 0.084 0.000 1.069 18 A CA 0.677 52.783 52.037 0.114 0.000 0.763 18 A CB 0.704 19.765 19.000 0.102 0.000 1.001 18 A HN 1.187 nan 8.150 nan 0.000 0.498 19 V N 3.162 123.153 119.914 0.128 0.000 2.370 19 V HA 0.321 4.452 4.120 0.018 0.000 0.279 19 V C 0.718 176.867 176.094 0.091 0.000 1.029 19 V CA -0.254 62.080 62.300 0.056 0.000 0.870 19 V CB 1.294 33.092 31.823 -0.042 0.000 0.984 19 V HN 0.909 nan 8.190 nan 0.000 0.451 20 S N 5.673 121.401 115.700 0.046 0.000 2.489 20 S HA 0.533 5.014 4.470 0.018 0.000 0.277 20 S C -0.378 174.246 174.600 0.040 0.000 1.230 20 S CA -0.617 57.610 58.200 0.044 0.000 1.053 20 S CB 0.058 63.275 63.200 0.027 0.000 0.955 20 S HN 0.633 nan 8.310 nan 0.000 0.488 21 K N 2.888 123.315 120.400 0.046 0.000 2.426 21 K HA 0.421 4.752 4.320 0.018 0.000 0.251 21 K C -0.981 175.639 176.600 0.033 0.000 0.941 21 K CA -0.708 55.604 56.287 0.040 0.000 0.808 21 K CB 1.908 34.441 32.500 0.055 0.000 1.265 21 K HN 0.473 nan 8.250 nan 0.000 0.432 22 T N 1.110 115.679 114.554 0.025 0.000 2.771 22 T HA 0.538 4.899 4.350 0.018 0.000 0.281 22 T C -0.644 174.074 174.700 0.029 0.000 0.982 22 T CA -0.547 61.566 62.100 0.022 0.000 0.978 22 T CB 1.204 70.074 68.868 0.003 0.000 0.930 22 T HN 0.574 nan 8.240 nan 0.000 0.447 23 A N 2.285 125.138 122.820 0.056 0.000 2.288 23 A HA 0.589 4.920 4.320 0.018 0.000 0.320 23 A C 1.254 178.871 177.584 0.055 0.000 1.217 23 A CA -0.652 51.436 52.037 0.085 0.000 0.840 23 A CB 0.580 19.677 19.000 0.160 0.000 1.179 23 A HN 0.876 nan 8.150 nan 0.000 0.504 24 T N -1.140 113.425 114.554 0.018 0.000 3.044 24 T HA 0.304 4.665 4.350 0.018 0.000 0.250 24 T C 0.687 175.384 174.700 -0.006 0.000 1.081 24 T CA 0.796 62.864 62.100 -0.053 0.000 1.040 24 T CB -0.455 68.388 68.868 -0.043 0.000 0.962 24 T HN 1.352 nan 8.240 nan 0.000 0.506 25 S N -0.294 115.479 115.700 0.122 0.000 2.671 25 S HA 0.506 4.987 4.470 0.018 0.000 0.277 25 S C 0.856 175.554 174.600 0.162 0.000 1.165 25 S CA -0.638 57.676 58.200 0.189 0.000 0.822 25 S CB 1.353 64.586 63.200 0.055 0.000 1.150 25 S HN 0.114 nan 8.310 nan 0.000 0.479 26 M N 0.479 120.053 119.600 -0.044 0.000 2.080 26 M HA -0.153 4.338 4.480 0.018 0.000 0.260 26 M C 2.027 178.118 176.300 -0.347 0.000 1.068 26 M CA 2.424 57.380 55.300 -0.573 0.000 1.109 26 M CB -0.573 31.364 32.600 -1.104 0.000 1.342 26 M HN 0.890 nan 8.290 nan 0.000 0.405 27 Q N 0.824 120.498 119.800 -0.209 0.000 2.226 27 Q HA -0.179 4.171 4.340 0.018 0.000 0.204 27 Q C 1.243 177.189 176.000 -0.091 0.000 0.975 27 Q CA 2.174 57.891 55.803 -0.143 0.000 0.866 27 Q CB -0.316 28.365 28.738 -0.095 0.000 0.915 27 Q HN 0.585 nan 8.270 nan 0.000 0.440 28 D N -0.501 119.869 120.400 -0.051 0.000 2.117 28 D HA -0.083 4.567 4.640 0.018 0.000 0.198 28 D C 1.722 178.004 176.300 -0.029 0.000 0.982 28 D CA 1.017 55.005 54.000 -0.019 0.000 0.828 28 D CB -0.114 40.697 40.800 0.018 0.000 0.967 28 D HN 0.354 nan 8.370 nan 0.000 0.464 29 I N 0.375 120.920 120.570 -0.042 0.000 2.264 29 I HA -0.237 3.943 4.170 0.018 0.000 0.248 29 I C 2.261 178.315 176.117 -0.104 0.000 1.111 29 I CA 0.657 61.918 61.300 -0.065 0.000 1.382 29 I CB -0.201 37.737 38.000 -0.103 0.000 1.060 29 I HN -0.079 nan 8.210 nan 0.000 0.418 30 V N 1.050 120.888 119.914 -0.126 0.000 2.358 30 V HA -0.224 3.907 4.120 0.018 0.000 0.246 30 V C 2.123 178.172 176.094 -0.075 0.000 1.047 30 V CA 1.809 64.040 62.300 -0.115 0.000 1.035 30 V CB -0.814 30.932 31.823 -0.128 0.000 0.658 30 V HN 0.442 nan 8.190 nan 0.000 0.452 31 N N 0.208 118.874 118.700 -0.057 0.000 2.188 31 N HA -0.035 4.715 4.740 0.018 0.000 0.184 31 N C 1.772 177.271 175.510 -0.019 0.000 1.018 31 N CA 1.369 54.401 53.050 -0.030 0.000 0.858 31 N CB -0.246 38.229 38.487 -0.021 0.000 0.989 31 N HN 0.440 nan 8.380 nan 0.000 0.426 32 I N 0.914 121.468 120.570 -0.027 0.000 2.202 32 I HA -0.179 4.001 4.170 0.018 0.000 0.242 32 I C 1.998 178.083 176.117 -0.053 0.000 1.091 32 I CA 0.876 62.167 61.300 -0.015 0.000 1.368 32 I CB -0.153 37.839 38.000 -0.013 0.000 1.058 32 I HN 0.013 nan 8.210 nan 0.000 0.410 33 I N 0.592 121.091 120.570 -0.119 0.000 2.286 33 I HA -0.307 3.873 4.170 0.018 0.000 0.248 33 I C 2.086 178.141 176.117 -0.104 0.000 1.115 33 I CA 1.571 62.739 61.300 -0.220 0.000 1.392 33 I CB -0.402 37.441 38.000 -0.261 0.000 1.065 33 I HN 0.272 nan 8.210 nan 0.000 0.418 34 D N 0.946 121.318 120.400 -0.047 0.000 2.097 34 D HA -0.150 4.500 4.640 0.018 0.000 0.197 34 D C 2.215 178.527 176.300 0.020 0.000 0.984 34 D CA 1.411 55.411 54.000 -0.000 0.000 0.826 34 D CB 0.070 40.868 40.800 -0.003 0.000 0.973 34 D HN 0.275 nan 8.370 nan 0.000 0.460 35 A N 0.168 123.003 122.820 0.025 0.000 2.070 35 A HA 0.069 4.400 4.320 0.018 0.000 0.220 35 A C 2.129 179.756 177.584 0.071 0.000 1.159 35 A CA 1.579 53.655 52.037 0.065 0.000 0.656 35 A CB -0.676 18.378 19.000 0.089 0.000 0.800 35 A HN 0.302 nan 8.150 nan 0.000 0.453 36 A N -0.677 122.125 122.820 -0.030 0.000 2.235 36 A HA 0.076 4.406 4.320 0.018 0.000 0.208 36 A C 1.907 179.351 177.584 -0.233 0.000 1.172 36 A CA 0.564 52.380 52.037 -0.367 0.000 0.786 36 A CB -0.319 18.463 19.000 -0.364 0.000 0.804 36 A HN 0.542 nan 8.150 nan 0.000 0.479 37 R N -0.897 119.593 120.500 -0.017 0.000 2.312 37 R HA 0.291 4.641 4.340 0.018 0.000 0.205 37 R C -0.424 175.873 176.300 -0.005 0.000 0.904 37 R CA -0.036 56.063 56.100 -0.002 0.000 1.052 37 R CB 0.090 30.421 30.300 0.051 0.000 1.014 37 R HN 0.380 nan 8.270 nan 0.000 0.503 38 L N 2.454 123.697 121.223 0.034 0.000 2.292 38 L HA 0.186 4.537 4.340 0.018 0.000 0.284 38 L C 0.086 177.028 176.870 0.120 0.000 1.065 38 L CA -0.910 53.972 54.840 0.071 0.000 0.806 38 L CB 0.867 42.974 42.059 0.080 0.000 1.175 38 L HN 0.075 nan 8.230 nan 0.000 0.431 39 D N 2.465 122.918 120.400 0.088 0.000 2.425 39 D HA 0.165 4.816 4.640 0.018 0.000 0.274 39 D C 1.054 177.407 176.300 0.089 0.000 1.242 39 D CA -0.225 53.835 54.000 0.100 0.000 1.060 39 D CB 0.641 41.478 40.800 0.063 0.000 1.112 39 D HN 0.460 nan 8.370 nan 0.000 0.561 40 A N -0.842 122.019 122.820 0.068 0.000 2.125 40 A HA -0.152 4.179 4.320 0.018 0.000 0.219 40 A C 1.334 178.940 177.584 0.038 0.000 1.156 40 A CA 1.108 53.173 52.037 0.047 0.000 0.671 40 A CB -1.067 17.953 19.000 0.033 0.000 0.794 40 A HN 0.632 nan 8.150 nan 0.000 0.459 41 N N -1.173 117.549 118.700 0.037 0.000 2.214 41 N HA 0.343 5.094 4.740 0.018 0.000 0.214 41 N C 0.700 176.228 175.510 0.031 0.000 1.132 41 N CA 0.343 53.410 53.050 0.029 0.000 0.856 41 N CB 0.478 38.979 38.487 0.023 0.000 1.020 41 N HN 0.474 nan 8.380 nan 0.000 0.509 42 G N 1.382 110.206 108.800 0.040 0.000 2.246 42 G HA2 -0.311 3.660 3.960 0.018 0.000 0.273 42 G HA3 -0.311 3.660 3.960 0.018 0.000 0.273 42 G C -0.269 174.651 174.900 0.033 0.000 1.055 42 G CA 0.284 45.408 45.100 0.039 0.000 0.851 42 G HN 0.270 nan 8.290 nan 0.000 0.500 43 K N -0.083 120.337 120.400 0.033 0.000 2.324 43 K HA 0.437 4.768 4.320 0.018 0.000 0.253 43 K C 0.468 177.082 176.600 0.023 0.000 0.932 43 K CA -0.919 55.383 56.287 0.024 0.000 0.799 43 K CB 1.643 34.154 32.500 0.019 0.000 1.154 43 K HN 0.162 nan 8.250 nan 0.000 0.425 44 K N 1.313 121.723 120.400 0.016 0.000 2.436 44 K HA 0.146 4.476 4.320 0.018 0.000 0.275 44 K C -0.488 176.111 176.600 -0.003 0.000 0.999 44 K CA -0.165 56.127 56.287 0.009 0.000 0.980 44 K CB 0.696 33.201 32.500 0.008 0.000 0.919 44 K HN 0.173 nan 8.250 nan 0.000 0.484 45 V N 3.669 123.571 119.914 -0.020 0.000 2.444 45 V HA 0.134 4.265 4.120 0.018 0.000 0.294 45 V C 0.009 176.059 176.094 -0.073 0.000 1.022 45 V CA -0.948 61.328 62.300 -0.040 0.000 0.850 45 V CB 1.443 33.239 31.823 -0.045 0.000 0.992 45 V HN 0.665 nan 8.190 nan 0.000 0.426 46 K N 3.239 123.602 120.400 -0.062 0.000 2.453 46 K HA 0.307 4.638 4.320 0.018 0.000 0.280 46 K C 1.195 177.717 176.600 -0.131 0.000 1.045 46 K CA 1.264 57.507 56.287 -0.073 0.000 1.059 46 K CB -0.013 32.458 32.500 -0.048 0.000 0.901 46 K HN 1.148 nan 8.250 nan 0.000 0.475 47 G N 2.323 111.016 108.800 -0.178 0.000 2.195 47 G HA2 -0.167 3.804 3.960 0.018 0.000 0.246 47 G HA3 -0.167 3.804 3.960 0.018 0.000 0.246 47 G C 0.410 174.895 174.900 -0.690 0.000 0.984 47 G CA -0.133 44.782 45.100 -0.308 0.000 0.633 47 G HN 1.458 nan 8.290 nan 0.000 0.525 48 G N -1.940 106.519 108.800 -0.568 0.000 2.515 48 G HA2 0.487 4.457 3.960 0.018 0.000 0.686 48 G HA3 0.487 4.457 3.960 0.018 0.000 0.686 48 G C 0.508 175.180 174.900 -0.381 0.000 1.274 48 G CA 0.803 45.457 45.100 -0.743 0.000 0.874 48 G HN 1.813 nan 8.290 nan 0.000 0.631 49 A N -0.246 122.408 122.820 -0.276 0.000 1.973 49 A HA 0.694 5.025 4.320 0.018 0.000 0.210 49 A C 0.643 178.259 177.584 0.054 0.000 1.200 49 A CA 2.140 54.127 52.037 -0.084 0.000 0.707 49 A CB 0.025 19.047 19.000 0.036 0.000 0.862 49 A HN 2.126 nan 8.150 nan 0.000 0.461 50 Y N -4.055 116.287 120.300 0.070 0.000 2.597 50 Y HA 0.725 5.286 4.550 0.018 0.000 0.340 50 Y C -3.495 172.517 175.900 0.188 0.000 1.097 50 Y CA -3.650 54.506 58.100 0.094 0.000 1.037 50 Y CB 0.075 38.586 38.460 0.085 0.000 1.305 50 Y HN -0.188 nan 8.280 nan 0.000 0.463 51 P HA 0.374 nan 4.420 nan 0.000 0.272 51 P C -1.068 176.433 177.300 0.335 0.000 1.230 51 P CA -0.085 63.198 63.100 0.304 0.000 0.788 51 P CB 0.836 32.661 31.700 0.208 0.000 0.949 52 L N 0.921 122.283 121.223 0.232 0.000 2.422 52 L HA 0.521 4.871 4.340 0.018 0.000 0.264 52 L C -1.066 175.858 176.870 0.088 0.000 0.984 52 L CA -1.009 53.923 54.840 0.154 0.000 0.819 52 L CB 2.498 44.577 42.059 0.034 0.000 1.330 52 L HN -0.001 nan 8.230 nan 0.000 0.410 53 V N 4.092 124.052 119.914 0.077 0.000 2.357 53 V HA 0.415 4.546 4.120 0.018 0.000 0.281 53 V C -0.182 175.936 176.094 0.040 0.000 1.015 53 V CA -0.279 62.052 62.300 0.052 0.000 0.827 53 V CB 1.509 33.364 31.823 0.054 0.000 1.018 53 V HN 0.471 nan 8.190 nan 0.000 0.432 54 I N 3.583 124.168 120.570 0.024 0.000 2.315 54 I HA 0.350 4.531 4.170 0.018 0.000 0.291 54 I C 0.368 176.515 176.117 0.050 0.000 1.006 54 I CA 0.009 61.328 61.300 0.031 0.000 1.265 54 I CB 1.613 39.620 38.000 0.011 0.000 1.387 54 I HN 0.442 nan 8.210 nan 0.000 0.475 55 T N 5.944 120.531 114.554 0.055 0.000 2.738 55 T HA 0.182 4.543 4.350 0.018 0.000 0.298 55 T C -0.570 174.192 174.700 0.104 0.000 0.962 55 T CA -0.200 61.937 62.100 0.061 0.000 0.972 55 T CB 0.068 68.951 68.868 0.025 0.000 0.928 55 T HN 0.271 nan 8.240 nan 0.000 0.474 56 Y N 3.824 124.123 120.300 -0.001 0.000 2.404 56 Y HA 0.353 4.914 4.550 0.018 0.000 0.344 56 Y C 1.377 177.283 175.900 0.009 0.000 0.995 56 Y CA -0.688 57.421 58.100 0.015 0.000 1.201 56 Y CB 0.782 39.262 38.460 0.033 0.000 1.151 56 Y HN 0.683 nan 8.280 nan 0.000 0.517 57 T N 1.369 115.648 114.554 -0.458 0.000 3.054 57 T HA 0.337 4.698 4.350 0.018 0.000 0.255 57 T C 0.863 175.199 174.700 -0.606 0.000 1.035 57 T CA 0.121 61.972 62.100 -0.415 0.000 0.941 57 T CB -0.367 68.380 68.868 -0.203 0.000 1.026 57 T HN 0.770 nan 8.240 nan 0.000 0.533 58 G N 1.403 109.482 108.800 -1.203 0.000 2.594 58 G HA2 0.358 4.329 3.960 0.018 0.000 0.243 58 G HA3 0.358 4.329 3.960 0.018 0.000 0.243 58 G C -0.559 174.102 174.900 -0.398 0.000 1.229 58 G CA -0.521 44.140 45.100 -0.732 0.000 0.843 58 G HN 0.416 nan 8.290 nan 0.000 0.578 59 N N 0.118 118.763 118.700 -0.091 0.000 2.430 59 N HA 0.164 4.915 4.740 0.018 0.000 0.290 59 N C -0.652 174.901 175.510 0.071 0.000 1.063 59 N CA -0.382 52.672 53.050 0.006 0.000 0.883 59 N CB 1.889 40.363 38.487 -0.022 0.000 1.465 59 N HN 0.563 nan 8.380 nan 0.000 0.493 60 E N 2.121 122.385 120.200 0.106 0.000 2.989 60 E HA 0.109 4.469 4.350 0.018 0.000 0.207 60 E C -0.342 176.300 176.600 0.070 0.000 0.989 60 E CA -0.359 56.101 56.400 0.100 0.000 1.186 60 E CB 0.624 30.410 29.700 0.143 0.000 1.141 60 E HN 0.477 nan 8.360 nan 0.000 0.454 61 D N 0.933 121.368 120.400 0.060 0.000 2.149 61 D HA -0.169 4.482 4.640 0.018 0.000 0.198 61 D C 2.134 178.455 176.300 0.035 0.000 0.990 61 D CA 1.608 55.641 54.000 0.056 0.000 0.839 61 D CB -0.032 40.795 40.800 0.044 0.000 0.948 61 D HN 0.227 nan 8.370 nan 0.000 0.460 62 S N 0.149 115.865 115.700 0.027 0.000 2.382 62 S HA -0.116 4.365 4.470 0.018 0.000 0.228 62 S C 2.228 176.834 174.600 0.010 0.000 1.027 62 S CA 0.609 58.818 58.200 0.013 0.000 0.991 62 S CB -0.630 62.577 63.200 0.013 0.000 0.823 62 S HN 0.249 nan 8.310 nan 0.000 0.469 63 L N 0.641 121.879 121.223 0.024 0.000 2.072 63 L HA 0.049 4.400 4.340 0.018 0.000 0.205 63 L C 2.627 179.501 176.870 0.007 0.000 1.079 63 L CA 1.142 55.996 54.840 0.024 0.000 0.752 63 L CB -0.547 41.541 42.059 0.048 0.000 0.906 63 L HN 0.295 nan 8.230 nan 0.000 0.436 64 I N 0.086 120.663 120.570 0.012 0.000 2.179 64 I HA -0.283 3.898 4.170 0.018 0.000 0.242 64 I C 2.119 178.170 176.117 -0.111 0.000 1.088 64 I CA 1.177 62.471 61.300 -0.010 0.000 1.357 64 I CB -0.447 37.599 38.000 0.077 0.000 1.051 64 I HN 0.347 nan 8.210 nan 0.000 0.409 65 N N 1.206 119.869 118.700 -0.062 0.000 2.244 65 N HA -0.101 4.650 4.740 0.018 0.000 0.183 65 N C 1.836 177.281 175.510 -0.110 0.000 1.016 65 N CA 1.471 54.465 53.050 -0.093 0.000 0.866 65 N CB -0.360 38.105 38.487 -0.037 0.000 0.980 65 N HN 0.362 nan 8.380 nan 0.000 0.430 66 A N 0.827 123.604 122.820 -0.072 0.000 1.929 66 A HA 0.147 4.478 4.320 0.018 0.000 0.216 66 A C 2.327 179.870 177.584 -0.069 0.000 1.176 66 A CA 1.602 53.607 52.037 -0.054 0.000 0.628 66 A CB -0.621 18.364 19.000 -0.025 0.000 0.816 66 A HN 0.293 nan 8.150 nan 0.000 0.444 67 A N -0.147 122.623 122.820 -0.084 0.000 1.929 67 A HA 0.265 4.596 4.320 0.018 0.000 0.216 67 A C 2.424 179.899 177.584 -0.181 0.000 1.176 67 A CA 1.659 53.669 52.037 -0.046 0.000 0.628 67 A CB -0.890 18.148 19.000 0.063 0.000 0.816 67 A HN 1.019 nan 8.150 nan 0.000 0.444 68 A N -0.355 122.136 122.820 -0.548 0.000 2.070 68 A HA 0.198 4.528 4.320 0.018 0.000 0.220 68 A C 2.237 179.674 177.584 -0.246 0.000 1.159 68 A CA 1.844 53.408 52.037 -0.789 0.000 0.656 68 A CB -0.592 17.904 19.000 -0.839 0.000 0.800 68 A HN 1.002 nan 8.150 nan 0.000 0.453 69 A N -1.282 121.450 122.820 -0.147 0.000 2.147 69 A HA 0.154 4.485 4.320 0.018 0.000 0.211 69 A C 1.028 178.596 177.584 -0.026 0.000 1.160 69 A CA 0.914 52.912 52.037 -0.065 0.000 0.781 69 A CB -0.077 18.890 19.000 -0.055 0.000 0.842 69 A HN 0.405 nan 8.150 nan 0.000 0.475 70 N N -0.466 118.227 118.700 -0.011 0.000 2.703 70 N HA 0.298 5.048 4.740 0.018 0.000 0.283 70 N C 0.240 175.787 175.510 0.062 0.000 1.851 70 N CA -0.313 52.746 53.050 0.014 0.000 0.826 70 N CB -0.217 38.269 38.487 -0.002 0.000 1.239 70 N HN 0.150 nan 8.380 nan 0.000 0.495 71 I N -0.198 120.438 120.570 0.110 0.000 2.185 71 I HA -0.355 3.826 4.170 0.018 0.000 0.246 71 I C 1.541 177.712 176.117 0.089 0.000 1.088 71 I CA 1.406 62.843 61.300 0.229 0.000 1.347 71 I CB 0.089 38.245 38.000 0.261 0.000 1.041 71 I HN 0.460 nan 8.210 nan 0.000 0.415 72 c N 0.535 119.180 118.600 0.075 0.000 2.539 72 c HA 0.121 4.701 4.570 0.018 0.000 0.271 72 c C 2.399 176.529 174.090 0.067 0.000 1.412 72 c CA 0.495 56.896 56.329 0.120 0.000 1.729 72 c CB -1.786 40.813 42.510 0.150 0.000 1.739 72 c HN 0.670 nan 8.230 nan 0.000 0.570 73 G N -0.644 108.142 108.800 -0.023 0.000 3.042 73 G HA2 -0.007 3.964 3.960 0.018 0.000 0.212 73 G HA3 -0.007 3.964 3.960 0.018 0.000 0.212 73 G C 1.609 176.398 174.900 -0.185 0.000 1.166 73 G CA 0.143 45.165 45.100 -0.130 0.000 0.767 73 G HN 0.434 nan 8.290 nan 0.000 0.546 74 Q N 0.365 120.093 119.800 -0.120 0.000 2.062 74 Q HA -0.051 4.300 4.340 0.018 0.000 0.196 74 Q C 2.400 178.341 176.000 -0.098 0.000 0.967 74 Q CA 0.969 56.726 55.803 -0.076 0.000 0.832 74 Q CB -0.547 28.197 28.738 0.010 0.000 0.899 74 Q HN 0.910 nan 8.270 nan 0.000 0.442 75 W N 1.694 122.883 121.300 -0.186 0.000 2.341 75 W HA -0.154 4.518 4.660 0.020 0.000 0.283 75 W C 1.328 177.811 176.519 -0.061 0.000 1.215 75 W CA 1.534 58.798 57.345 -0.135 0.000 1.211 75 W CB -0.981 28.382 29.460 -0.163 0.000 1.131 75 W HN 0.165 nan 8.180 nan 0.000 0.552 76 S N 0.156 115.415 115.700 -0.735 0.000 2.548 76 S HA 0.113 4.594 4.470 0.018 0.000 0.215 76 S C 0.782 175.207 174.600 -0.292 0.000 0.976 76 S CA -0.200 57.584 58.200 -0.692 0.000 0.908 76 S CB -0.132 62.387 63.200 -1.136 0.000 0.781 76 S HN 0.145 nan 8.310 nan 0.000 0.519 77 K N 1.533 121.819 120.400 -0.190 0.000 2.118 77 K HA 0.259 4.590 4.320 0.018 0.000 0.240 77 K C -0.793 175.799 176.600 -0.013 0.000 1.035 77 K CA -0.645 55.590 56.287 -0.086 0.000 0.899 77 K CB 0.136 32.607 32.500 -0.049 0.000 1.085 77 K HN 0.133 nan 8.250 nan 0.000 0.498 78 D N 2.600 123.006 120.400 0.010 0.000 2.389 78 D HA 0.111 4.762 4.640 0.018 0.000 0.247 78 D C -2.103 174.255 176.300 0.097 0.000 1.128 78 D CA -1.270 52.759 54.000 0.048 0.000 0.884 78 D CB 0.462 41.288 40.800 0.042 0.000 1.194 78 D HN 0.229 nan 8.370 nan 0.000 0.441 79 P HA 0.249 nan 4.420 nan 0.000 0.274 79 P C -0.594 176.868 177.300 0.270 0.000 1.237 79 P CA -0.435 62.811 63.100 0.242 0.000 0.793 79 P CB 1.147 33.020 31.700 0.288 0.000 0.977 80 R N 0.482 121.136 120.500 0.256 0.000 2.513 80 R HA 0.751 5.102 4.340 0.018 0.000 0.301 80 R C -0.263 175.951 176.300 -0.143 0.000 0.968 80 R CA -0.587 55.567 56.100 0.090 0.000 0.872 80 R CB 2.335 32.687 30.300 0.087 0.000 1.177 80 R HN 0.760 nan 8.270 nan 0.000 0.444 81 G N 1.020 109.474 108.800 -0.577 0.000 2.667 81 G HA2 0.367 4.338 3.960 0.018 0.000 0.294 81 G HA3 0.367 4.338 3.960 0.018 0.000 0.294 81 G C -1.561 172.795 174.900 -0.906 0.000 1.467 81 G CA -0.488 43.856 45.100 -1.259 0.000 0.852 81 G HN 0.293 nan 8.290 nan 0.000 0.521 82 V N 0.846 120.365 119.914 -0.659 0.000 2.465 82 V HA 0.434 4.565 4.120 0.018 0.000 0.279 82 V C 0.334 176.266 176.094 -0.270 0.000 1.045 82 V CA -0.401 61.667 62.300 -0.387 0.000 0.938 82 V CB 1.479 33.137 31.823 -0.275 0.000 0.986 82 V HN 0.785 nan 8.190 nan 0.000 0.467 83 E N 4.483 124.628 120.200 -0.093 0.000 2.156 83 E HA 0.482 4.842 4.350 0.018 0.000 0.279 83 E C -0.964 175.653 176.600 0.029 0.000 0.965 83 E CA -0.527 55.914 56.400 0.069 0.000 0.789 83 E CB 1.131 30.925 29.700 0.156 0.000 1.098 83 E HN 0.626 nan 8.360 nan 0.000 0.397 84 I N 5.399 126.004 120.570 0.059 0.000 2.442 84 I HA 0.225 4.406 4.170 0.018 0.000 0.279 84 I C -0.187 175.993 176.117 0.104 0.000 1.081 84 I CA -0.403 60.922 61.300 0.042 0.000 1.197 84 I CB 0.672 38.683 38.000 0.018 0.000 1.394 84 I HN 0.232 nan 8.210 nan 0.000 0.488 85 K N 6.267 126.734 120.400 0.112 0.000 2.265 85 K HA 0.289 4.619 4.320 0.018 0.000 0.267 85 K C -0.065 176.614 176.600 0.132 0.000 0.994 85 K CA -0.259 56.098 56.287 0.116 0.000 0.860 85 K CB 0.750 33.309 32.500 0.098 0.000 1.099 85 K HN 0.461 nan 8.250 nan 0.000 0.448 86 E N 2.234 122.503 120.200 0.115 0.000 2.320 86 E HA -0.263 4.098 4.350 0.018 0.000 0.234 86 E C -1.274 175.384 176.600 0.098 0.000 1.183 86 E CA 0.497 56.948 56.400 0.085 0.000 0.713 86 E CB -1.061 28.669 29.700 0.050 0.000 1.226 86 E HN 0.367 nan 8.360 nan 0.000 0.382 87 F N 0.867 120.822 119.950 0.008 0.000 2.403 87 F HA 0.246 4.784 4.527 0.018 0.000 0.355 87 F C 1.161 176.965 175.800 0.006 0.000 1.119 87 F CA 0.197 58.194 58.000 -0.005 0.000 1.007 87 F CB 1.132 40.124 39.000 -0.013 0.000 1.194 87 F HN -0.021 nan 8.300 nan 0.000 0.443 88 T N 0.525 114.948 114.554 -0.219 0.000 3.040 88 T HA 0.145 4.506 4.350 0.018 0.000 0.266 88 T C 1.418 176.059 174.700 -0.099 0.000 1.005 88 T CA -0.234 61.819 62.100 -0.079 0.000 0.906 88 T CB 0.033 68.863 68.868 -0.063 0.000 1.082 88 T HN 0.347 nan 8.240 nan 0.000 0.531 89 K N 1.823 122.062 120.400 -0.268 0.000 2.283 89 K HA 0.248 4.579 4.320 0.018 0.000 0.202 89 K C 1.217 177.879 176.600 0.103 0.000 1.048 89 K CA 0.872 57.101 56.287 -0.098 0.000 0.948 89 K CB -0.431 31.968 32.500 -0.169 0.000 0.742 89 K HN 0.713 nan 8.250 nan 0.000 0.458 90 G N 1.271 110.206 108.800 0.226 0.000 3.014 90 G HA2 -0.030 3.941 3.960 0.018 0.000 0.683 90 G HA3 -0.030 3.941 3.960 0.018 0.000 0.683 90 G C -1.287 173.775 174.900 0.271 0.000 1.271 90 G CA -0.657 44.574 45.100 0.218 0.000 0.843 90 G HN 0.137 nan 8.290 nan 0.000 0.612 91 I N 1.020 121.703 120.570 0.188 0.000 2.752 91 I HA 0.785 4.966 4.170 0.018 0.000 0.295 91 I C -0.790 175.364 176.117 0.062 0.000 1.219 91 I CA -0.709 60.645 61.300 0.089 0.000 1.030 91 I CB 2.349 40.318 38.000 -0.052 0.000 1.259 91 I HN 0.591 nan 8.210 nan 0.000 0.423 92 T N 7.778 122.354 114.554 0.036 0.000 2.881 92 T HA 0.554 4.914 4.350 0.018 0.000 0.291 92 T C -0.524 174.175 174.700 -0.001 0.000 0.990 92 T CA -0.257 61.860 62.100 0.028 0.000 0.976 92 T CB 1.134 70.028 68.868 0.044 0.000 0.970 92 T HN 0.302 nan 8.240 nan 0.000 0.438 93 I N 4.392 124.951 120.570 -0.018 0.000 2.354 93 I HA 0.506 4.687 4.170 0.018 0.000 0.286 93 I C -0.491 175.614 176.117 -0.019 0.000 1.007 93 I CA -0.701 60.587 61.300 -0.020 0.000 1.167 93 I CB 1.136 39.108 38.000 -0.045 0.000 1.320 93 I HN 0.506 nan 8.210 nan 0.000 0.458 94 I N 5.325 125.900 120.570 0.008 0.000 2.465 94 I HA 0.617 4.798 4.170 0.018 0.000 0.291 94 I C 0.308 176.458 176.117 0.055 0.000 1.014 94 I CA -0.336 60.966 61.300 0.002 0.000 1.093 94 I CB 1.622 39.612 38.000 -0.016 0.000 1.267 94 I HN 0.560 nan 8.210 nan 0.000 0.431 95 G N 5.576 114.410 108.800 0.057 0.000 2.395 95 G HA2 0.594 4.565 3.960 0.018 0.000 0.283 95 G HA3 0.594 4.565 3.960 0.018 0.000 0.283 95 G C -0.307 174.619 174.900 0.043 0.000 1.178 95 G CA -0.345 44.826 45.100 0.118 0.000 0.837 95 G HN 0.881 nan 8.290 nan 0.000 0.518 96 A N 2.519 125.351 122.820 0.021 0.000 2.351 96 A HA 0.455 4.786 4.320 0.018 0.000 0.257 96 A C 0.647 178.217 177.584 -0.023 0.000 1.087 96 A CA -0.664 51.360 52.037 -0.022 0.000 0.798 96 A CB 0.269 19.237 19.000 -0.053 0.000 1.033 96 A HN 0.656 nan 8.150 nan 0.000 0.488 97 N N 0.113 118.793 118.700 -0.032 0.000 2.458 97 N HA 0.320 5.071 4.740 0.018 0.000 0.258 97 N C 1.228 176.720 175.510 -0.030 0.000 1.219 97 N CA 1.624 54.656 53.050 -0.031 0.000 0.902 97 N CB 0.855 39.319 38.487 -0.039 0.000 1.076 97 N HN 1.250 nan 8.380 nan 0.000 0.455 98 G N 0.207 108.995 108.800 -0.019 0.000 2.217 98 G HA2 -0.306 3.665 3.960 0.018 0.000 0.246 98 G HA3 -0.306 3.665 3.960 0.018 0.000 0.246 98 G C 0.273 175.163 174.900 -0.017 0.000 0.990 98 G CA 0.536 45.624 45.100 -0.019 0.000 0.627 98 G HN 0.852 nan 8.290 nan 0.000 0.522 99 S N -0.066 115.623 115.700 -0.018 0.000 2.614 99 S HA 0.781 5.262 4.470 0.018 0.000 0.265 99 S C 0.179 174.830 174.600 0.085 0.000 1.303 99 S CA 0.826 59.015 58.200 -0.018 0.000 1.000 99 S CB 1.974 65.138 63.200 -0.061 0.000 0.935 99 S HN 2.130 nan 8.310 nan 0.000 0.551 100 S N -0.616 115.181 115.700 0.160 0.000 2.567 100 S HA 0.788 5.269 4.470 0.018 0.000 0.270 100 S C -1.097 173.603 174.600 0.168 0.000 1.152 100 S CA -0.619 57.673 58.200 0.152 0.000 0.835 100 S CB 1.027 64.296 63.200 0.116 0.000 1.115 100 S HN 1.883 nan 8.310 nan 0.000 0.459 101 A N 1.053 123.823 122.820 -0.083 0.000 2.455 101 A HA 0.723 5.054 4.320 0.018 0.000 0.300 101 A C -0.410 176.951 177.584 -0.372 0.000 1.040 101 A CA -0.744 51.043 52.037 -0.416 0.000 0.697 101 A CB 1.281 19.526 19.000 -1.259 0.000 1.265 101 A HN 0.932 nan 8.150 nan 0.000 0.407 102 N N 1.471 120.048 118.700 -0.206 0.000 2.389 102 N HA 0.342 5.093 4.740 0.018 0.000 0.260 102 N C -1.025 174.487 175.510 0.003 0.000 1.191 102 N CA 0.059 53.061 53.050 -0.080 0.000 0.885 102 N CB 0.077 38.587 38.487 0.039 0.000 1.162 102 N HN 0.575 nan 8.380 nan 0.000 0.512 103 F N -2.073 117.804 119.950 -0.121 0.000 2.626 103 F HA 0.784 5.322 4.527 0.018 0.000 0.311 103 F C 0.052 175.704 175.800 -0.247 0.000 1.088 103 F CA -1.124 56.770 58.000 -0.177 0.000 0.949 103 F CB 0.501 39.369 39.000 -0.220 0.000 1.322 103 F HN -0.221 nan 8.300 nan 0.000 0.461 104 G N 1.070 109.796 108.800 -0.124 0.000 2.521 104 G HA2 0.649 4.620 3.960 0.018 0.000 0.323 104 G HA3 0.649 4.620 3.960 0.018 0.000 0.323 104 G C -1.406 173.220 174.900 -0.456 0.000 1.211 104 G CA -0.988 43.959 45.100 -0.255 0.000 0.979 104 G HN 0.610 nan 8.290 nan 0.000 0.490 105 I N 0.619 121.004 120.570 -0.309 0.000 2.382 105 I HA 0.280 4.461 4.170 0.018 0.000 0.285 105 I C -1.213 174.884 176.117 -0.033 0.000 1.007 105 I CA -0.911 60.253 61.300 -0.227 0.000 1.142 105 I CB 1.228 39.171 38.000 -0.094 0.000 1.289 105 I HN 0.380 nan 8.210 nan 0.000 0.453 106 W N 7.462 128.780 121.300 0.030 0.000 2.294 106 W HA 0.514 5.184 4.660 0.018 0.000 0.314 106 W C -0.187 176.348 176.519 0.027 0.000 1.044 106 W CA -1.185 56.176 57.345 0.028 0.000 1.284 106 W CB 0.903 30.380 29.460 0.028 0.000 1.231 106 W HN 0.264 nan 8.180 nan 0.000 0.419 107 I N 3.730 124.441 120.570 0.235 0.000 2.321 107 I HA 0.327 4.508 4.170 0.018 0.000 0.291 107 I C 0.174 176.373 176.117 0.138 0.000 0.998 107 I CA -0.547 60.846 61.300 0.154 0.000 1.227 107 I CB 1.213 39.285 38.000 0.120 0.000 1.368 107 I HN 0.174 nan 8.210 nan 0.000 0.466 108 K N 6.579 127.054 120.400 0.124 0.000 2.507 108 K HA 0.354 4.685 4.320 0.018 0.000 0.251 108 K C -0.493 176.159 176.600 0.086 0.000 0.943 108 K CA -0.687 55.658 56.287 0.098 0.000 0.794 108 K CB 1.169 33.726 32.500 0.095 0.000 1.188 108 K HN 0.485 nan 8.250 nan 0.000 0.428 109 K N 0.927 121.369 120.400 0.070 0.000 3.012 109 K HA -0.171 4.160 4.320 0.018 0.000 0.259 109 K C -0.656 175.986 176.600 0.069 0.000 0.989 109 K CA 0.752 57.075 56.287 0.060 0.000 0.728 109 K CB -1.521 31.008 32.500 0.049 0.000 1.260 109 K HN 0.563 nan 8.250 nan 0.000 0.480 110 S N -0.394 115.357 115.700 0.085 0.000 2.798 110 S HA 0.732 5.213 4.470 0.018 0.000 0.312 110 S C -0.360 174.295 174.600 0.092 0.000 1.122 110 S CA -0.370 57.892 58.200 0.103 0.000 0.949 110 S CB 2.065 65.350 63.200 0.142 0.000 1.235 110 S HN 0.402 nan 8.310 nan 0.000 0.552 111 S N -0.147 115.615 115.700 0.104 0.000 2.552 111 S HA 0.562 5.043 4.470 0.018 0.000 0.272 111 S C -1.986 172.682 174.600 0.113 0.000 1.150 111 S CA -0.951 57.305 58.200 0.093 0.000 0.849 111 S CB 1.123 64.364 63.200 0.067 0.000 1.113 111 S HN 0.689 nan 8.310 nan 0.000 0.458 112 D N 0.023 120.489 120.400 0.111 0.000 2.828 112 D HA -0.096 4.555 4.640 0.018 0.000 0.241 112 D C -0.949 175.439 176.300 0.146 0.000 1.142 112 D CA 0.727 54.803 54.000 0.125 0.000 0.755 112 D CB -1.080 39.788 40.800 0.112 0.000 1.014 112 D HN 0.541 nan 8.370 nan 0.000 0.420 113 V N 0.709 120.710 119.914 0.145 0.000 2.540 113 V HA 0.538 4.669 4.120 0.018 0.000 0.302 113 V C 0.491 176.671 176.094 0.142 0.000 1.035 113 V CA -0.807 61.571 62.300 0.128 0.000 0.873 113 V CB 2.546 34.434 31.823 0.108 0.000 0.992 113 V HN 0.065 nan 8.190 nan 0.000 0.428 114 V N 5.029 125.010 119.914 0.112 0.000 2.487 114 V HA 0.539 4.670 4.120 0.018 0.000 0.298 114 V C -0.479 175.607 176.094 -0.015 0.000 1.028 114 V CA -0.603 61.750 62.300 0.089 0.000 0.860 114 V CB 2.113 34.014 31.823 0.129 0.000 0.991 114 V HN 0.614 nan 8.190 nan 0.000 0.427 115 V N 5.309 125.177 119.914 -0.076 0.000 2.378 115 V HA 0.550 4.681 4.120 0.018 0.000 0.288 115 V C -0.302 175.692 176.094 -0.165 0.000 1.016 115 V CA -0.425 61.818 62.300 -0.095 0.000 0.840 115 V CB 1.377 33.159 31.823 -0.069 0.000 0.994 115 V HN 0.956 nan 8.190 nan 0.000 0.431 116 Q N 2.549 122.263 119.800 -0.143 0.000 2.451 116 Q HA 0.469 4.820 4.340 0.018 0.000 0.281 116 Q C 0.101 176.054 176.000 -0.078 0.000 1.099 116 Q CA -1.030 54.682 55.803 -0.153 0.000 0.806 116 Q CB 1.849 30.460 28.738 -0.211 0.000 1.419 116 Q HN 0.709 nan 8.270 nan 0.000 0.427 117 N N 0.652 119.323 118.700 -0.048 0.000 2.710 117 N HA -0.170 4.580 4.740 0.018 0.000 0.249 117 N C -1.312 174.201 175.510 0.006 0.000 1.059 117 N CA 0.780 53.821 53.050 -0.015 0.000 0.720 117 N CB -0.129 38.334 38.487 -0.040 0.000 0.983 117 N HN 0.406 nan 8.380 nan 0.000 0.544 118 M N 0.303 119.897 119.600 -0.009 0.000 2.300 118 M HA 0.300 4.790 4.480 0.018 0.000 0.348 118 M C 0.514 176.816 176.300 0.002 0.000 1.151 118 M CA -0.311 54.978 55.300 -0.018 0.000 1.046 118 M CB 1.697 34.240 32.600 -0.095 0.000 1.647 118 M HN 0.122 nan 8.290 nan 0.000 0.451 119 R N 3.617 124.136 120.500 0.031 0.000 2.272 119 R HA 0.658 5.009 4.340 0.018 0.000 0.323 119 R C -1.442 174.896 176.300 0.064 0.000 1.002 119 R CA -0.204 55.964 56.100 0.113 0.000 0.900 119 R CB 0.518 30.908 30.300 0.151 0.000 1.151 119 R HN 0.703 nan 8.270 nan 0.000 0.507 120 I N 3.277 123.840 120.570 -0.012 0.000 2.406 120 I HA 0.576 4.756 4.170 0.018 0.000 0.290 120 I C 0.245 176.024 176.117 -0.562 0.000 0.999 120 I CA -0.707 60.440 61.300 -0.254 0.000 1.124 120 I CB 2.265 40.090 38.000 -0.291 0.000 1.289 120 I HN 0.709 nan 8.210 nan 0.000 0.441 121 G N 3.024 111.335 108.800 -0.814 0.000 2.698 121 G HA2 0.489 4.460 3.960 0.018 0.000 0.293 121 G HA3 0.489 4.460 3.960 0.018 0.000 0.293 121 G C -1.150 173.335 174.900 -0.691 0.000 1.437 121 G CA -0.620 43.603 45.100 -1.463 0.000 0.852 121 G HN 0.538 nan 8.290 nan 0.000 0.499 122 Y N -1.705 118.099 120.300 -0.827 0.000 3.037 122 Y HA -0.173 4.388 4.550 0.018 0.000 0.204 122 Y C 0.847 176.677 175.900 -0.116 0.000 1.275 122 Y CA -0.237 57.531 58.100 -0.553 0.000 1.066 122 Y CB -1.502 36.783 38.460 -0.291 0.000 1.305 122 Y HN 0.446 nan 8.280 nan 0.000 0.499 123 L N 3.217 124.437 121.223 -0.005 0.000 2.456 123 L HA 0.260 4.610 4.340 0.018 0.000 0.272 123 L C -1.339 175.716 176.870 0.308 0.000 1.189 123 L CA -1.390 53.534 54.840 0.140 0.000 0.846 123 L CB 0.179 42.290 42.059 0.086 0.000 1.111 123 L HN 0.023 nan 8.230 nan 0.000 0.475 124 P HA 0.248 nan 4.420 nan 0.000 0.279 124 P C 0.066 177.472 177.300 0.176 0.000 1.276 124 P CA -0.222 62.985 63.100 0.177 0.000 0.801 124 P CB 0.886 32.656 31.700 0.116 0.000 1.127 125 G N -0.643 108.236 108.800 0.131 0.000 2.182 125 G HA2 -0.216 3.755 3.960 0.018 0.000 0.248 125 G HA3 -0.216 3.755 3.960 0.018 0.000 0.248 125 G C 1.017 176.010 174.900 0.154 0.000 1.042 125 G CA 0.154 45.337 45.100 0.138 0.000 0.775 125 G HN 0.778 nan 8.290 nan 0.000 0.501 126 G N -0.142 108.761 108.800 0.171 0.000 2.448 126 G HA2 0.218 4.188 3.960 0.018 0.000 0.219 126 G HA3 0.218 4.188 3.960 0.018 0.000 0.219 126 G C 1.696 176.664 174.900 0.114 0.000 1.127 126 G CA 1.902 47.088 45.100 0.144 0.000 0.766 126 G HN 1.636 nan 8.290 nan 0.000 0.552 127 A N -0.402 122.526 122.820 0.180 0.000 2.218 127 A HA 0.330 4.661 4.320 0.018 0.000 0.209 127 A C 1.486 179.124 177.584 0.090 0.000 1.168 127 A CA 0.436 52.560 52.037 0.146 0.000 0.804 127 A CB 0.126 19.321 19.000 0.324 0.000 0.834 127 A HN 0.304 nan 8.150 nan 0.000 0.482 128 K N 0.152 120.597 120.400 0.076 0.000 3.084 128 K HA 0.189 4.520 4.320 0.018 0.000 0.210 128 K C -0.881 175.700 176.600 -0.032 0.000 1.137 128 K CA -0.221 56.081 56.287 0.025 0.000 1.010 128 K CB 0.413 32.937 32.500 0.040 0.000 0.806 128 K HN 0.132 nan 8.250 nan 0.000 0.460 129 D N 1.062 121.436 120.400 -0.044 0.000 2.716 129 D HA -0.127 4.524 4.640 0.018 0.000 0.239 129 D C 0.283 176.513 176.300 -0.117 0.000 1.125 129 D CA 0.910 54.838 54.000 -0.120 0.000 0.681 129 D CB -0.853 39.807 40.800 -0.233 0.000 1.070 129 D HN 0.611 nan 8.370 nan 0.000 0.432 130 G N 1.163 109.995 108.800 0.054 0.000 3.401 130 G HA2 0.145 4.116 3.960 0.018 0.000 0.251 130 G HA3 0.145 4.116 3.960 0.018 0.000 0.251 130 G C 0.215 175.265 174.900 0.250 0.000 0.960 130 G CA -0.444 44.785 45.100 0.214 0.000 1.900 130 G HN 0.214 nan 8.290 nan 0.000 0.645 131 D N 0.554 121.087 120.400 0.221 0.000 2.382 131 D HA 0.092 4.743 4.640 0.018 0.000 0.240 131 D C 1.593 178.105 176.300 0.353 0.000 1.146 131 D CA -0.081 54.059 54.000 0.235 0.000 0.897 131 D CB 1.110 42.006 40.800 0.160 0.000 1.197 131 D HN 0.105 nan 8.370 nan 0.000 0.432 132 M N 0.560 120.260 119.600 0.168 0.000 2.160 132 M HA 0.092 4.583 4.480 0.018 0.000 0.264 132 M C 0.542 176.894 176.300 0.088 0.000 1.073 132 M CA 1.129 56.468 55.300 0.065 0.000 1.142 132 M CB 0.300 32.871 32.600 -0.048 0.000 1.358 132 M HN 0.232 nan 8.290 nan 0.000 0.422 133 I N -0.016 120.631 120.570 0.128 0.000 2.534 133 I HA 0.322 4.502 4.170 0.018 0.000 0.288 133 I C -0.601 175.630 176.117 0.189 0.000 1.077 133 I CA -0.604 60.779 61.300 0.138 0.000 1.051 133 I CB 2.397 40.434 38.000 0.062 0.000 1.234 133 I HN 0.076 nan 8.210 nan 0.000 0.425 134 R N 5.517 126.171 120.500 0.257 0.000 2.480 134 R HA 0.741 5.091 4.340 0.018 0.000 0.306 134 R C -1.832 174.563 176.300 0.158 0.000 0.958 134 R CA -0.490 55.723 56.100 0.189 0.000 0.861 134 R CB 1.958 32.356 30.300 0.163 0.000 1.171 134 R HN 0.410 nan 8.270 nan 0.000 0.445 135 V N 4.232 124.215 119.914 0.116 0.000 2.325 135 V HA 0.280 4.411 4.120 0.018 0.000 0.280 135 V C -0.915 175.229 176.094 0.084 0.000 1.016 135 V CA -0.680 61.682 62.300 0.103 0.000 0.818 135 V CB 1.195 33.075 31.823 0.096 0.000 1.019 135 V HN 0.708 nan 8.190 nan 0.000 0.434 136 D N 3.528 123.976 120.400 0.080 0.000 2.492 136 D HA 0.342 4.993 4.640 0.018 0.000 0.248 136 D C 0.108 176.442 176.300 0.058 0.000 1.101 136 D CA -0.167 53.869 54.000 0.060 0.000 0.840 136 D CB 1.455 42.283 40.800 0.047 0.000 1.209 136 D HN 0.542 nan 8.370 nan 0.000 0.524 137 D N 1.975 122.404 120.400 0.049 0.000 2.751 137 D HA -0.166 4.485 4.640 0.018 0.000 0.233 137 D C -0.881 175.450 176.300 0.052 0.000 1.149 137 D CA 0.868 54.894 54.000 0.045 0.000 0.682 137 D CB -1.030 39.793 40.800 0.039 0.000 1.068 137 D HN 0.152 nan 8.370 nan 0.000 0.429 138 S N 0.738 116.474 115.700 0.060 0.000 2.745 138 S HA 0.402 4.883 4.470 0.018 0.000 0.283 138 S C -2.248 172.393 174.600 0.068 0.000 1.170 138 S CA -0.950 57.291 58.200 0.068 0.000 1.119 138 S CB 2.969 66.218 63.200 0.083 0.000 1.035 138 S HN 0.017 nan 8.310 nan 0.000 0.483 139 P HA 0.297 nan 4.420 nan 0.000 0.276 139 P C -0.511 176.833 177.300 0.072 0.000 1.252 139 P CA -0.421 62.715 63.100 0.060 0.000 0.802 139 P CB 0.293 32.023 31.700 0.049 0.000 1.035 140 N N -1.502 117.242 118.700 0.073 0.000 2.696 140 N HA -0.105 4.645 4.740 0.018 0.000 0.256 140 N C -0.960 174.616 175.510 0.110 0.000 1.031 140 N CA 0.606 53.704 53.050 0.080 0.000 0.730 140 N CB -1.525 37.005 38.487 0.071 0.000 0.894 140 N HN 0.168 nan 8.380 nan 0.000 0.544 141 V N 0.646 120.634 119.914 0.123 0.000 2.555 141 V HA 0.529 4.660 4.120 0.018 0.000 0.302 141 V C -0.114 176.124 176.094 0.239 0.000 1.038 141 V CA -0.768 61.628 62.300 0.160 0.000 0.887 141 V CB 2.145 34.042 31.823 0.124 0.000 0.991 141 V HN 0.386 nan 8.190 nan 0.000 0.434 142 W N 5.277 126.594 121.300 0.028 0.000 2.475 142 W HA 0.678 5.348 4.660 0.017 0.000 0.320 142 W C -1.165 175.363 176.519 0.014 0.000 1.022 142 W CA -1.285 56.071 57.345 0.018 0.000 1.240 142 W CB 1.634 31.114 29.460 0.033 0.000 1.328 142 W HN 0.301 nan 8.180 nan 0.000 0.439 143 V N 6.699 126.670 119.914 0.096 0.000 2.294 143 V HA 0.212 4.343 4.120 0.018 0.000 0.272 143 V C -0.634 175.331 176.094 -0.215 0.000 1.027 143 V CA -0.302 61.952 62.300 -0.076 0.000 0.823 143 V CB 0.802 32.625 31.823 0.001 0.000 1.030 143 V HN 0.472 nan 8.190 nan 0.000 0.457 144 D N 1.855 121.996 120.400 -0.432 0.000 2.738 144 D HA 0.522 5.173 4.640 0.018 0.000 0.237 144 D C -0.055 176.122 176.300 -0.206 0.000 1.123 144 D CA -0.534 53.198 54.000 -0.448 0.000 0.856 144 D CB 1.021 41.166 40.800 -1.093 0.000 1.552 144 D HN 0.667 nan 8.370 nan 0.000 0.480 145 H N 1.134 120.131 119.070 -0.122 0.000 2.677 145 H HA -0.170 4.397 4.556 0.018 0.000 0.321 145 H C -0.742 174.551 175.328 -0.058 0.000 1.171 145 H CA 0.792 56.803 56.048 -0.063 0.000 1.139 145 H CB -1.099 28.587 29.762 -0.128 0.000 1.515 145 H HN 0.287 nan 8.280 nan 0.000 0.423 146 N N 0.877 119.590 118.700 0.022 0.000 2.402 146 N HA 0.328 5.079 4.740 0.018 0.000 0.294 146 N C -0.373 175.167 175.510 0.051 0.000 1.203 146 N CA -0.774 52.286 53.050 0.017 0.000 0.838 146 N CB 2.091 40.559 38.487 -0.031 0.000 1.306 146 N HN 0.433 nan 8.380 nan 0.000 0.510 147 E N 1.427 121.664 120.200 0.062 0.000 2.185 147 E HA 0.393 4.754 4.350 0.018 0.000 0.261 147 E C -1.413 175.241 176.600 0.090 0.000 0.879 147 E CA -0.431 56.012 56.400 0.072 0.000 0.756 147 E CB 0.776 30.524 29.700 0.080 0.000 1.152 147 E HN 0.381 nan 8.360 nan 0.000 0.416 148 L N 6.156 127.372 121.223 -0.012 0.000 2.349 148 L HA 0.602 4.952 4.340 0.018 0.000 0.278 148 L C -0.810 175.946 176.870 -0.190 0.000 0.996 148 L CA -0.925 53.874 54.840 -0.068 0.000 0.825 148 L CB 0.543 42.540 42.059 -0.104 0.000 1.243 148 L HN 0.464 nan 8.230 nan 0.000 0.412 149 F N 1.616 121.212 119.950 -0.589 0.000 2.662 149 F HA 1.005 5.542 4.527 0.017 0.000 0.312 149 F C -0.384 174.884 175.800 -0.887 0.000 1.113 149 F CA -0.793 56.703 58.000 -0.839 0.000 0.951 149 F CB 1.395 39.684 39.000 -1.185 0.000 1.344 149 F HN 0.534 nan 8.300 nan 0.000 0.462 150 A N 0.576 122.790 122.820 -1.012 0.000 5.650 150 A HA 0.941 5.272 4.320 0.018 0.000 0.194 150 A C -1.798 175.134 177.584 -1.088 0.000 0.895 150 A CA -0.340 50.670 52.037 -1.713 0.000 0.804 150 A CB 0.126 18.202 19.000 -1.541 0.000 2.103 150 A HN 2.016 nan 8.150 nan 0.000 1.022 151 A N 0.362 122.800 122.820 -0.638 0.000 2.343 151 A HA 0.654 4.985 4.320 0.018 0.000 0.316 151 A C -0.476 177.171 177.584 0.106 0.000 1.104 151 A CA -0.160 51.862 52.037 -0.025 0.000 0.768 151 A CB 0.410 19.595 19.000 0.308 0.000 1.213 151 A HN 0.743 nan 8.150 nan 0.000 0.456 152 N N 1.954 120.717 118.700 0.104 0.000 3.050 152 N HA 0.206 4.957 4.740 0.018 0.000 0.289 152 N C -0.603 175.023 175.510 0.194 0.000 1.209 152 N CA 0.108 53.226 53.050 0.113 0.000 1.154 152 N CB -0.108 38.423 38.487 0.074 0.000 1.444 152 N HN 0.800 nan 8.380 nan 0.000 0.529 153 H N -0.008 119.131 119.070 0.115 0.000 3.046 153 H HA 0.260 4.827 4.556 0.019 0.000 0.363 153 H C -1.775 173.602 175.328 0.082 0.000 1.203 153 H CA -0.759 55.349 56.048 0.100 0.000 1.169 153 H CB 1.549 31.389 29.762 0.130 0.000 1.851 153 H HN 0.232 nan 8.280 nan 0.000 0.546 154 E N 3.232 123.204 120.200 -0.380 0.000 2.165 154 E HA 0.371 4.732 4.350 0.018 0.000 0.266 154 E C -0.918 175.565 176.600 -0.194 0.000 0.889 154 E CA -0.504 55.782 56.400 -0.191 0.000 0.756 154 E CB 0.719 30.305 29.700 -0.190 0.000 1.131 154 E HN 0.636 nan 8.360 nan 0.000 0.411 155 c N 2.958 121.574 118.600 0.026 0.000 2.470 155 c HA 0.385 4.966 4.570 0.018 0.000 0.350 155 c C 0.093 174.158 174.090 -0.041 0.000 1.341 155 c CA -0.660 55.725 56.329 0.093 0.000 2.440 155 c CB 0.250 42.835 42.510 0.124 0.000 2.295 155 c HN 0.696 nan 8.230 nan 0.000 0.645 156 D N -0.107 120.296 120.400 0.005 0.000 2.253 156 D HA 0.427 5.077 4.640 0.018 0.000 0.249 156 D C 0.878 177.142 176.300 -0.059 0.000 1.049 156 D CA 0.995 54.973 54.000 -0.036 0.000 0.929 156 D CB 1.074 41.877 40.800 0.004 0.000 1.176 156 D HN 1.005 nan 8.370 nan 0.000 0.437 157 G N 1.332 110.072 108.800 -0.101 0.000 2.153 157 G HA2 -0.259 3.712 3.960 0.018 0.000 0.252 157 G HA3 -0.259 3.712 3.960 0.018 0.000 0.252 157 G C 0.499 175.213 174.900 -0.310 0.000 0.994 157 G CA 0.843 45.876 45.100 -0.111 0.000 0.698 157 G HN 0.700 nan 8.290 nan 0.000 0.521 158 T N -1.220 113.013 114.554 -0.536 0.000 2.909 158 T HA 0.597 4.958 4.350 0.018 0.000 0.289 158 T C -2.206 172.098 174.700 -0.661 0.000 1.005 158 T CA -1.711 59.739 62.100 -1.085 0.000 1.084 158 T CB 2.134 70.369 68.868 -1.055 0.000 0.975 158 T HN 0.025 nan 8.240 nan 0.000 0.509 159 P HA 0.143 nan 4.420 nan 0.000 0.262 159 P C 0.282 177.436 177.300 -0.244 0.000 1.182 159 P CA 0.599 63.515 63.100 -0.307 0.000 0.761 159 P CB 0.071 31.653 31.700 -0.197 0.000 0.795 160 D N 1.778 122.075 120.400 -0.171 0.000 3.067 160 D HA -0.224 4.427 4.640 0.018 0.000 0.216 160 D C 0.191 176.397 176.300 -0.157 0.000 1.162 160 D CA 1.677 55.593 54.000 -0.139 0.000 0.960 160 D CB -2.151 38.580 40.800 -0.115 0.000 1.129 160 D HN 0.850 nan 8.370 nan 0.000 0.408 161 N N -0.643 117.934 118.700 -0.204 0.000 2.698 161 N HA -0.241 4.510 4.740 0.018 0.000 0.258 161 N C -0.189 175.217 175.510 -0.174 0.000 0.978 161 N CA 1.374 54.301 53.050 -0.206 0.000 0.777 161 N CB -0.780 37.611 38.487 -0.160 0.000 0.907 161 N HN 0.335 nan 8.380 nan 0.000 0.543 162 D N -2.279 118.012 120.400 -0.182 0.000 2.619 162 D HA 0.073 4.724 4.640 0.018 0.000 0.300 162 D C 0.224 176.452 176.300 -0.120 0.000 1.502 162 D CA 0.755 54.677 54.000 -0.130 0.000 0.865 162 D CB -0.078 40.656 40.800 -0.109 0.000 1.343 162 D HN 0.502 nan 8.370 nan 0.000 0.447 163 T N -2.961 111.481 114.554 -0.187 0.000 3.228 163 T HA 0.170 4.530 4.350 0.018 0.000 0.278 163 T C 1.491 176.103 174.700 -0.147 0.000 1.014 163 T CA -0.013 61.999 62.100 -0.147 0.000 0.904 163 T CB 0.334 69.109 68.868 -0.155 0.000 1.110 163 T HN -0.214 nan 8.240 nan 0.000 0.541 164 T N 1.900 116.343 114.554 -0.186 0.000 2.720 164 T HA 0.100 4.460 4.350 0.018 0.000 0.268 164 T C -0.196 174.241 174.700 -0.440 0.000 1.037 164 T CA 1.247 63.196 62.100 -0.252 0.000 1.144 164 T CB -0.286 68.481 68.868 -0.169 0.000 0.864 164 T HN 0.476 nan 8.240 nan 0.000 0.444 165 F N -0.175 119.812 119.950 0.061 0.000 2.608 165 F HA 0.471 5.008 4.527 0.017 0.000 0.309 165 F C 0.104 175.912 175.800 0.013 0.000 1.103 165 F CA -1.483 56.540 58.000 0.039 0.000 0.954 165 F CB 1.594 40.585 39.000 -0.014 0.000 1.267 165 F HN -0.262 nan 8.300 nan 0.000 0.444 166 E N 0.448 120.780 120.200 0.219 0.000 3.655 166 E HA 0.397 4.758 4.350 0.018 0.000 0.280 166 E C -0.263 176.392 176.600 0.091 0.000 1.425 166 E CA -0.064 56.407 56.400 0.119 0.000 1.341 166 E CB 0.751 30.511 29.700 0.100 0.000 1.349 166 E HN 0.562 nan 8.360 nan 0.000 0.775 167 S N -0.491 115.248 115.700 0.065 0.000 2.632 167 S HA 0.347 4.828 4.470 0.018 0.000 0.267 167 S C 0.802 175.428 174.600 0.043 0.000 1.276 167 S CA -0.067 58.164 58.200 0.052 0.000 0.998 167 S CB 1.464 64.698 63.200 0.057 0.000 0.953 167 S HN 0.576 nan 8.310 nan 0.000 0.547 168 A N 1.201 124.041 122.820 0.034 0.000 1.850 168 A HA 0.289 4.620 4.320 0.018 0.000 0.212 168 A C 0.426 178.045 177.584 0.058 0.000 1.208 168 A CA 0.698 52.744 52.037 0.016 0.000 0.609 168 A CB -0.064 18.939 19.000 0.006 0.000 0.860 168 A HN 0.588 nan 8.150 nan 0.000 0.448 169 V N 1.910 121.884 119.914 0.100 0.000 2.443 169 V HA 0.279 4.409 4.120 0.018 0.000 0.272 169 V C -1.887 174.293 176.094 0.144 0.000 1.002 169 V CA -0.940 61.436 62.300 0.126 0.000 0.840 169 V CB 1.146 33.062 31.823 0.154 0.000 1.042 169 V HN 0.309 nan 8.190 nan 0.000 0.446 170 D N 4.379 124.851 120.400 0.119 0.000 2.249 170 D HA 0.611 5.262 4.640 0.018 0.000 0.246 170 D C -0.279 176.086 176.300 0.109 0.000 1.114 170 D CA 0.137 54.201 54.000 0.107 0.000 0.854 170 D CB 2.202 43.044 40.800 0.071 0.000 1.132 170 D HN 0.372 nan 8.370 nan 0.000 0.461 171 I N 2.682 123.323 120.570 0.119 0.000 2.509 171 I HA 0.410 4.591 4.170 0.018 0.000 0.293 171 I C 0.224 176.394 176.117 0.088 0.000 1.020 171 I CA -0.677 60.687 61.300 0.108 0.000 1.088 171 I CB 1.479 39.555 38.000 0.127 0.000 1.267 171 I HN 0.261 nan 8.210 nan 0.000 0.430 172 K N 3.568 124.010 120.400 0.070 0.000 2.617 172 K HA 0.784 5.115 4.320 0.018 0.000 0.293 172 K C -0.094 176.534 176.600 0.046 0.000 1.034 172 K CA -0.601 55.719 56.287 0.055 0.000 0.884 172 K CB 1.406 33.931 32.500 0.042 0.000 1.541 172 K HN 0.777 nan 8.250 nan 0.000 0.409 173 G N 0.261 109.083 108.800 0.037 0.000 2.601 173 G HA2 -0.163 3.808 3.960 0.018 0.000 0.252 173 G HA3 -0.163 3.808 3.960 0.018 0.000 0.252 173 G C 0.314 175.233 174.900 0.032 0.000 1.294 173 G CA 0.105 45.224 45.100 0.031 0.000 0.912 173 G HN 1.331 nan 8.290 nan 0.000 0.574 174 A N -0.308 122.530 122.820 0.030 0.000 2.810 174 A HA 0.551 4.882 4.320 0.018 0.000 0.247 174 A C 1.181 178.785 177.584 0.034 0.000 1.576 174 A CA 1.250 53.303 52.037 0.027 0.000 1.294 174 A CB -0.591 18.423 19.000 0.024 0.000 0.976 174 A HN 1.493 nan 8.150 nan 0.000 0.631 175 S N 1.615 117.339 115.700 0.040 0.000 4.120 175 S HA 0.053 4.533 4.470 0.018 0.000 0.196 175 S C 1.111 175.733 174.600 0.037 0.000 1.447 175 S CA -0.577 57.651 58.200 0.047 0.000 0.939 175 S CB -0.369 62.866 63.200 0.059 0.000 1.496 175 S HN 0.668 nan 8.310 nan 0.000 0.460 176 N N 2.197 120.913 118.700 0.027 0.000 2.205 176 N HA -0.094 4.656 4.740 0.018 0.000 0.186 176 N C 0.791 176.298 175.510 -0.005 0.000 1.015 176 N CA 1.133 54.187 53.050 0.007 0.000 0.862 176 N CB 0.001 38.492 38.487 0.007 0.000 0.986 176 N HN 0.626 nan 8.380 nan 0.000 0.429 177 T N -1.613 112.958 114.554 0.029 0.000 2.949 177 T HA 0.639 5.000 4.350 0.018 0.000 0.300 177 T C -0.590 174.154 174.700 0.074 0.000 0.988 177 T CA -0.793 61.341 62.100 0.056 0.000 0.993 177 T CB 1.823 70.746 68.868 0.092 0.000 0.984 177 T HN -0.223 nan 8.240 nan 0.000 0.442 178 V N 2.449 122.411 119.914 0.080 0.000 2.925 178 V HA 0.749 4.880 4.120 0.018 0.000 0.311 178 V C -0.296 175.821 176.094 0.038 0.000 1.104 178 V CA -0.833 61.504 62.300 0.062 0.000 0.954 178 V CB 2.578 34.422 31.823 0.036 0.000 1.022 178 V HN 1.068 nan 8.190 nan 0.000 0.427 179 T N 2.749 117.336 114.554 0.055 0.000 2.841 179 T HA 0.604 4.964 4.350 0.018 0.000 0.285 179 T C -0.730 174.044 174.700 0.123 0.000 0.991 179 T CA -0.433 61.697 62.100 0.051 0.000 0.966 179 T CB 1.629 70.498 68.868 0.002 0.000 0.962 179 T HN 0.391 nan 8.240 nan 0.000 0.438 180 V N 4.022 123.890 119.914 -0.077 0.000 2.349 180 V HA 0.653 4.784 4.120 0.018 0.000 0.284 180 V C -0.062 175.955 176.094 -0.127 0.000 1.014 180 V CA -0.691 61.564 62.300 -0.076 0.000 0.826 180 V CB 0.921 32.645 31.823 -0.166 0.000 1.009 180 V HN 1.057 nan 8.190 nan 0.000 0.431 181 S N 2.694 118.317 115.700 -0.129 0.000 2.599 181 S HA 0.724 5.205 4.470 0.018 0.000 0.287 181 S C -0.374 174.085 174.600 -0.234 0.000 1.105 181 S CA -0.722 57.257 58.200 -0.368 0.000 0.899 181 S CB 1.184 64.027 63.200 -0.594 0.000 1.100 181 S HN 0.684 nan 8.310 nan 0.000 0.482 182 Y N -0.448 119.616 120.300 -0.393 0.000 3.978 182 Y HA -0.234 4.328 4.550 0.019 0.000 0.219 182 Y C 0.198 175.897 175.900 -0.336 0.000 1.153 182 Y CA 0.703 58.532 58.100 -0.452 0.000 1.718 182 Y CB -2.092 35.741 38.460 -1.045 0.000 1.541 182 Y HN 0.690 nan 8.280 nan 0.000 0.640 183 N N 0.210 118.820 118.700 -0.150 0.000 2.509 183 N HA 0.179 4.930 4.740 0.018 0.000 0.287 183 N C -0.783 174.718 175.510 -0.015 0.000 1.121 183 N CA -0.501 52.504 53.050 -0.075 0.000 0.977 183 N CB 0.959 39.385 38.487 -0.101 0.000 1.167 183 N HN 0.122 nan 8.380 nan 0.000 0.476 184 Y N 2.720 122.968 120.300 -0.087 0.000 2.593 184 Y HA 0.444 5.004 4.550 0.017 0.000 0.331 184 Y C -0.737 175.138 175.900 -0.042 0.000 0.986 184 Y CA -1.231 56.826 58.100 -0.071 0.000 1.262 184 Y CB -0.159 38.306 38.460 0.008 0.000 1.098 184 Y HN 0.362 nan 8.280 nan 0.000 0.506 185 I N 7.732 128.237 120.570 -0.108 0.000 2.339 185 I HA 0.328 4.509 4.170 0.018 0.000 0.290 185 I C -0.942 175.086 176.117 -0.150 0.000 0.994 185 I CA -0.559 60.632 61.300 -0.183 0.000 1.191 185 I CB 0.924 38.866 38.000 -0.097 0.000 1.343 185 I HN 0.658 nan 8.210 nan 0.000 0.458 186 H N 2.443 121.309 119.070 -0.339 0.000 2.996 186 H HA 0.640 5.206 4.556 0.017 0.000 0.368 186 H C 0.196 175.423 175.328 -0.169 0.000 1.185 186 H CA -0.850 55.037 56.048 -0.269 0.000 1.160 186 H CB 1.597 31.091 29.762 -0.446 0.000 1.820 186 H HN 0.731 nan 8.280 nan 0.000 0.547 187 G N 0.668 109.457 108.800 -0.019 0.000 2.272 187 G HA2 -0.168 3.803 3.960 0.018 0.000 0.280 187 G HA3 -0.168 3.803 3.960 0.018 0.000 0.280 187 G C -0.660 174.152 174.900 -0.147 0.000 1.067 187 G CA 0.275 45.340 45.100 -0.059 0.000 0.902 187 G HN 0.671 nan 8.290 nan 0.000 0.500 188 V N 0.141 120.004 119.914 -0.084 0.000 2.531 188 V HA 0.424 4.555 4.120 0.018 0.000 0.301 188 V C 1.316 177.410 176.094 0.000 0.000 1.034 188 V CA -0.090 62.164 62.300 -0.077 0.000 0.865 188 V CB 1.704 33.476 31.823 -0.086 0.000 0.995 188 V HN 0.380 nan 8.190 nan 0.000 0.424 189 K N 3.324 123.739 120.400 0.024 0.000 2.007 189 K HA 0.076 4.407 4.320 0.018 0.000 0.206 189 K C 0.384 176.999 176.600 0.026 0.000 1.047 189 K CA 1.107 57.414 56.287 0.033 0.000 0.937 189 K CB 0.195 32.723 32.500 0.046 0.000 0.718 189 K HN 0.511 nan 8.250 nan 0.000 0.438 190 K N 1.140 121.558 120.400 0.030 0.000 2.347 190 K HA 0.155 4.486 4.320 0.018 0.000 0.262 190 K C 0.526 177.150 176.600 0.041 0.000 1.052 190 K CA -0.443 55.863 56.287 0.031 0.000 0.946 190 K CB 2.104 34.620 32.500 0.027 0.000 1.220 190 K HN -0.114 nan 8.250 nan 0.000 0.450 191 V N 1.459 121.403 119.914 0.049 0.000 2.307 191 V HA -0.025 4.106 4.120 0.018 0.000 0.245 191 V C 0.939 177.092 176.094 0.098 0.000 1.045 191 V CA 1.459 63.808 62.300 0.082 0.000 1.024 191 V CB -0.188 31.703 31.823 0.112 0.000 0.651 191 V HN 0.966 nan 8.190 nan 0.000 0.449 192 G N -1.258 107.595 108.800 0.088 0.000 2.405 192 G HA2 0.401 4.372 3.960 0.018 0.000 0.303 192 G HA3 0.401 4.372 3.960 0.018 0.000 0.303 192 G C -1.335 173.630 174.900 0.109 0.000 1.644 192 G CA -0.876 44.291 45.100 0.112 0.000 0.899 192 G HN 0.121 nan 8.290 nan 0.000 0.667 193 L N 0.634 121.920 121.223 0.105 0.000 2.468 193 L HA 0.655 5.006 4.340 0.018 0.000 0.254 193 L C -0.048 176.906 176.870 0.140 0.000 1.171 193 L CA -0.598 54.304 54.840 0.103 0.000 0.809 193 L CB 1.328 43.433 42.059 0.077 0.000 1.155 193 L HN 0.575 nan 8.230 nan 0.000 0.473 194 D N 0.914 121.395 120.400 0.135 0.000 2.714 194 D HA 0.446 5.097 4.640 0.018 0.000 0.264 194 D C -0.539 175.830 176.300 0.114 0.000 1.231 194 D CA 0.052 54.145 54.000 0.156 0.000 0.802 194 D CB 0.622 41.549 40.800 0.212 0.000 1.319 194 D HN 0.739 nan 8.370 nan 0.000 0.528 195 G N 0.614 109.467 108.800 0.089 0.000 3.239 195 G HA2 0.068 4.038 3.960 0.018 0.000 0.666 195 G HA3 0.068 4.038 3.960 0.018 0.000 0.666 195 G C 0.626 175.560 174.900 0.057 0.000 1.313 195 G CA -0.086 45.054 45.100 0.068 0.000 1.001 195 G HN 0.489 nan 8.290 nan 0.000 0.573 196 S N -0.559 115.166 115.700 0.042 0.000 2.528 196 S HA 0.564 5.045 4.470 0.018 0.000 0.219 196 S C 1.184 175.799 174.600 0.025 0.000 0.985 196 S CA 1.292 59.511 58.200 0.030 0.000 0.914 196 S CB 0.085 63.296 63.200 0.018 0.000 0.776 196 S HN 2.338 nan 8.310 nan 0.000 0.526 197 S N -0.634 115.083 115.700 0.029 0.000 2.672 197 S HA 0.519 5.000 4.470 0.018 0.000 0.271 197 S C 0.471 175.088 174.600 0.029 0.000 1.171 197 S CA -0.195 58.020 58.200 0.025 0.000 0.817 197 S CB 0.761 63.970 63.200 0.014 0.000 1.150 197 S HN -0.028 nan 8.310 nan 0.000 0.478 198 S N 1.422 117.137 115.700 0.025 0.000 2.400 198 S HA -0.117 4.364 4.470 0.018 0.000 0.232 198 S C 1.984 176.595 174.600 0.017 0.000 1.025 198 S CA 1.816 60.030 58.200 0.023 0.000 0.993 198 S CB -0.713 62.496 63.200 0.015 0.000 0.808 198 S HN 0.986 nan 8.310 nan 0.000 0.478 199 S N 0.941 116.649 115.700 0.014 0.000 2.470 199 S HA 0.020 4.501 4.470 0.018 0.000 0.225 199 S C 0.784 175.393 174.600 0.015 0.000 1.006 199 S CA 0.416 58.622 58.200 0.010 0.000 0.934 199 S CB -0.295 62.909 63.200 0.006 0.000 0.778 199 S HN 0.306 nan 8.310 nan 0.000 0.517 200 D N 3.490 123.902 120.400 0.020 0.000 2.801 200 D HA 0.173 4.824 4.640 0.018 0.000 0.232 200 D C 0.181 176.500 176.300 0.032 0.000 1.128 200 D CA 0.017 54.032 54.000 0.025 0.000 1.003 200 D CB -0.366 40.450 40.800 0.027 0.000 1.110 200 D HN 0.542 nan 8.370 nan 0.000 0.477 201 T N -2.062 112.508 114.554 0.027 0.000 2.934 201 T HA 0.780 5.141 4.350 0.018 0.000 0.283 201 T C 0.728 175.443 174.700 0.026 0.000 1.005 201 T CA -0.038 62.081 62.100 0.032 0.000 1.041 201 T CB 2.052 70.935 68.868 0.025 0.000 1.042 201 T HN 0.306 nan 8.240 nan 0.000 0.505 202 G N 0.933 109.751 108.800 0.030 0.000 2.306 202 G HA2 0.324 4.295 3.960 0.018 0.000 0.262 202 G HA3 0.324 4.295 3.960 0.018 0.000 0.262 202 G C -0.945 173.965 174.900 0.017 0.000 1.263 202 G CA -0.469 44.640 45.100 0.015 0.000 1.088 202 G HN 1.069 nan 8.290 nan 0.000 0.489 203 R N -1.443 119.052 120.500 -0.009 0.000 3.337 203 R HA -0.118 4.232 4.340 0.018 0.000 0.490 203 R C -1.027 175.223 176.300 -0.083 0.000 0.830 203 R CA 0.619 56.703 56.100 -0.026 0.000 1.485 203 R CB -0.882 29.429 30.300 0.018 0.000 2.108 203 R HN 0.772 nan 8.270 nan 0.000 0.519 204 N N 1.594 120.181 118.700 -0.188 0.000 2.483 204 N HA 0.488 5.239 4.740 0.018 0.000 0.267 204 N C -0.825 174.517 175.510 -0.280 0.000 0.998 204 N CA -0.417 52.335 53.050 -0.497 0.000 0.918 204 N CB 1.361 39.206 38.487 -1.071 0.000 1.215 204 N HN 0.294 nan 8.380 nan 0.000 0.500 205 I N 0.831 121.427 120.570 0.043 0.000 2.608 205 I HA 0.338 4.519 4.170 0.018 0.000 0.295 205 I C -0.182 176.182 176.117 0.412 0.000 1.049 205 I CA -0.556 60.866 61.300 0.204 0.000 1.063 205 I CB 2.411 40.479 38.000 0.114 0.000 1.248 205 I HN 0.147 nan 8.210 nan 0.000 0.424 206 T N 4.331 119.026 114.554 0.236 0.000 2.807 206 T HA 0.530 4.891 4.350 0.018 0.000 0.279 206 T C -1.170 173.486 174.700 -0.073 0.000 0.993 206 T CA -0.448 61.775 62.100 0.205 0.000 0.970 206 T CB 0.717 69.639 68.868 0.090 0.000 0.950 206 T HN 0.190 nan 8.240 nan 0.000 0.441 207 Y N 3.300 123.676 120.300 0.127 0.000 2.338 207 Y HA 0.484 5.045 4.550 0.020 0.000 0.328 207 Y C 0.390 176.217 175.900 -0.122 0.000 0.965 207 Y CA -0.985 57.143 58.100 0.047 0.000 1.208 207 Y CB 0.855 39.403 38.460 0.146 0.000 1.132 207 Y HN 0.824 nan 8.280 nan 0.000 0.469 208 H N -1.520 117.398 119.070 -0.254 0.000 2.894 208 H HA 0.518 5.085 4.556 0.018 0.000 0.367 208 H C -0.644 174.401 175.328 -0.473 0.000 1.144 208 H CA -1.612 54.060 56.048 -0.628 0.000 1.180 208 H CB 0.948 29.929 29.762 -1.302 0.000 1.758 208 H HN 0.663 nan 8.280 nan 0.000 0.541 209 H N -0.613 118.127 119.070 -0.550 0.000 2.958 209 H HA -0.198 4.369 4.556 0.019 0.000 0.274 209 H C -0.566 174.399 175.328 -0.605 0.000 1.184 209 H CA 0.938 56.571 56.048 -0.691 0.000 1.143 209 H CB -1.577 27.373 29.762 -1.353 0.000 1.297 209 H HN 0.741 nan 8.280 nan 0.000 0.356 210 N N 0.589 119.060 118.700 -0.382 0.000 2.524 210 N HA 0.174 4.925 4.740 0.018 0.000 0.283 210 N C -0.495 174.807 175.510 -0.346 0.000 1.142 210 N CA -0.263 52.545 53.050 -0.403 0.000 0.984 210 N CB 1.056 39.216 38.487 -0.546 0.000 1.155 210 N HN 0.158 nan 8.380 nan 0.000 0.467 211 Y N 2.783 122.830 120.300 -0.421 0.000 2.356 211 Y HA 0.330 4.891 4.550 0.017 0.000 0.334 211 Y C -1.439 174.358 175.900 -0.171 0.000 0.958 211 Y CA -1.427 56.529 58.100 -0.239 0.000 1.196 211 Y CB -0.116 38.239 38.460 -0.175 0.000 1.137 211 Y HN 0.367 nan 8.280 nan 0.000 0.485 212 Y N 4.789 125.141 120.300 0.087 0.000 2.331 212 Y HA 0.395 4.957 4.550 0.019 0.000 0.338 212 Y C -0.018 175.874 175.900 -0.013 0.000 0.992 212 Y CA -0.639 57.466 58.100 0.008 0.000 1.121 212 Y CB 1.516 40.013 38.460 0.063 0.000 1.184 212 Y HN 0.627 nan 8.280 nan 0.000 0.469 213 N N 2.347 121.091 118.700 0.074 0.000 2.454 213 N HA 0.256 5.007 4.740 0.018 0.000 0.291 213 N C -1.687 173.879 175.510 0.093 0.000 1.079 213 N CA -0.533 52.552 53.050 0.057 0.000 0.893 213 N CB 1.085 39.516 38.487 -0.093 0.000 1.512 213 N HN 0.611 nan 8.380 nan 0.000 0.497 214 D N 1.689 122.152 120.400 0.104 0.000 2.990 214 D HA -0.151 4.500 4.640 0.018 0.000 0.245 214 D C -1.286 175.060 176.300 0.076 0.000 1.120 214 D CA 1.243 55.294 54.000 0.086 0.000 0.838 214 D CB -0.861 39.989 40.800 0.082 0.000 1.000 214 D HN 0.359 nan 8.370 nan 0.000 0.420 215 V N -0.407 119.556 119.914 0.081 0.000 2.823 215 V HA 0.660 4.791 4.120 0.018 0.000 0.312 215 V C 1.004 177.121 176.094 0.039 0.000 1.072 215 V CA -0.373 61.967 62.300 0.066 0.000 0.937 215 V CB 1.984 33.870 31.823 0.104 0.000 1.013 215 V HN 0.165 nan 8.190 nan 0.000 0.430 216 N N 2.571 121.286 118.700 0.026 0.000 2.258 216 N HA 0.464 5.215 4.740 0.018 0.000 0.183 216 N C 0.382 175.892 175.510 -0.000 0.000 1.029 216 N CA 1.255 54.311 53.050 0.010 0.000 0.857 216 N CB 0.358 38.849 38.487 0.007 0.000 1.008 216 N HN 1.241 nan 8.380 nan 0.000 0.433 217 A N -1.228 121.595 122.820 0.005 0.000 2.529 217 A HA 0.701 5.032 4.320 0.018 0.000 0.296 217 A C -1.084 176.499 177.584 -0.001 0.000 1.205 217 A CA -0.655 51.384 52.037 0.003 0.000 0.671 217 A CB 0.756 19.779 19.000 0.038 0.000 1.301 217 A HN 0.265 nan 8.150 nan 0.000 0.450 218 R N -1.021 119.480 120.500 0.002 0.000 3.076 218 R HA -0.107 4.244 4.340 0.018 0.000 0.261 218 R C -0.900 175.367 176.300 -0.055 0.000 0.930 218 R CA 0.216 56.316 56.100 0.000 0.000 0.649 218 R CB -1.598 28.722 30.300 0.033 0.000 1.350 218 R HN 0.374 nan 8.270 nan 0.000 0.453 219 L N 0.851 121.995 121.223 -0.132 0.000 3.108 219 L HA 0.280 4.630 4.340 0.018 0.000 0.251 219 L C -1.393 175.276 176.870 -0.335 0.000 1.315 219 L CA -1.081 53.605 54.840 -0.257 0.000 1.048 219 L CB -0.460 41.394 42.059 -0.341 0.000 1.432 219 L HN 0.278 nan 8.230 nan 0.000 0.543 220 P HA 0.200 nan 4.420 nan 0.000 0.304 220 P C -0.452 176.836 177.300 -0.021 0.000 1.310 220 P CA -0.799 62.230 63.100 -0.119 0.000 0.796 220 P CB 2.111 33.786 31.700 -0.041 0.000 1.297 221 L N 0.694 121.944 121.223 0.043 0.000 2.270 221 L HA 0.291 4.642 4.340 0.018 0.000 0.286 221 L C 0.285 177.214 176.870 0.099 0.000 1.059 221 L CA -0.477 54.410 54.840 0.078 0.000 0.839 221 L CB 0.045 42.159 42.059 0.093 0.000 1.221 221 L HN 0.364 nan 8.230 nan 0.000 0.431 222 Q N 4.559 124.424 119.800 0.109 0.000 2.274 222 Q HA 0.290 4.641 4.340 0.018 0.000 0.256 222 Q C -0.827 175.247 176.000 0.123 0.000 0.927 222 Q CA -0.659 55.224 55.803 0.132 0.000 0.939 222 Q CB 1.099 29.931 28.738 0.156 0.000 1.201 222 Q HN 0.586 nan 8.270 nan 0.000 0.426 223 R N 2.747 123.313 120.500 0.110 0.000 2.287 223 R HA 0.426 4.777 4.340 0.018 0.000 0.316 223 R C -0.108 176.240 176.300 0.081 0.000 1.050 223 R CA 0.803 56.957 56.100 0.089 0.000 0.983 223 R CB 1.136 31.480 30.300 0.073 0.000 1.140 223 R HN 0.989 nan 8.270 nan 0.000 0.528 224 G N 1.578 110.427 108.800 0.082 0.000 2.692 224 G HA2 0.066 4.037 3.960 0.018 0.000 0.248 224 G HA3 0.066 4.037 3.960 0.018 0.000 0.248 224 G C 0.440 175.388 174.900 0.079 0.000 1.340 224 G CA -0.346 44.794 45.100 0.068 0.000 0.896 224 G HN 1.104 nan 8.290 nan 0.000 0.570 225 G N -2.101 106.730 108.800 0.052 0.000 2.645 225 G HA2 0.180 4.151 3.960 0.018 0.000 0.246 225 G HA3 0.180 4.151 3.960 0.018 0.000 0.246 225 G C -0.104 174.844 174.900 0.079 0.000 1.322 225 G CA 0.306 45.430 45.100 0.041 0.000 0.898 225 G HN 1.709 nan 8.290 nan 0.000 0.573 226 L N -1.032 120.241 121.223 0.082 0.000 2.362 226 L HA 0.759 5.110 4.340 0.018 0.000 0.271 226 L C -0.158 176.929 176.870 0.362 0.000 1.002 226 L CA -1.191 53.785 54.840 0.225 0.000 0.818 226 L CB 2.254 44.352 42.059 0.065 0.000 1.298 226 L HN 0.536 nan 8.230 nan 0.000 0.420 227 V N 0.987 121.235 119.914 0.556 0.000 2.623 227 V HA 0.311 4.442 4.120 0.018 0.000 0.304 227 V C -1.026 175.404 176.094 0.560 0.000 1.054 227 V CA -0.489 62.138 62.300 0.544 0.000 0.882 227 V CB 2.064 34.146 31.823 0.432 0.000 1.002 227 V HN 0.746 nan 8.190 nan 0.000 0.424 228 H N 4.132 123.495 119.070 0.488 0.000 2.638 228 H HA 0.758 5.324 4.556 0.017 0.000 0.317 228 H C -0.406 175.133 175.328 0.352 0.000 1.006 228 H CA -0.555 55.663 56.048 0.284 0.000 1.222 228 H CB 1.393 31.355 29.762 0.334 0.000 1.419 228 H HN 0.799 nan 8.280 nan 0.000 0.489 229 A N 6.010 129.089 122.820 0.432 0.000 2.285 229 A HA 0.399 4.730 4.320 0.018 0.000 0.310 229 A C -1.597 176.158 177.584 0.285 0.000 1.266 229 A CA -0.619 51.605 52.037 0.312 0.000 0.832 229 A CB -0.114 19.083 19.000 0.328 0.000 1.163 229 A HN 0.729 nan 8.150 nan 0.000 0.499 230 Y N -0.238 120.059 120.300 -0.004 0.000 2.545 230 Y HA 0.586 5.146 4.550 0.018 0.000 0.348 230 Y C 0.161 175.976 175.900 -0.141 0.000 1.002 230 Y CA -1.339 56.745 58.100 -0.027 0.000 1.039 230 Y CB 0.903 39.336 38.460 -0.045 0.000 1.271 230 Y HN 0.769 nan 8.280 nan 0.000 0.467 231 N N 1.007 119.665 118.700 -0.069 0.000 2.714 231 N HA -0.270 4.481 4.740 0.018 0.000 0.250 231 N C -1.090 174.175 175.510 -0.408 0.000 1.117 231 N CA 0.663 53.518 53.050 -0.326 0.000 0.719 231 N CB -0.620 37.422 38.487 -0.741 0.000 1.081 231 N HN 0.694 nan 8.380 nan 0.000 0.557 232 N N 0.805 119.324 118.700 -0.303 0.000 2.495 232 N HA 0.405 5.156 4.740 0.018 0.000 0.280 232 N C -0.591 174.688 175.510 -0.385 0.000 1.168 232 N CA -0.281 52.529 53.050 -0.401 0.000 0.978 232 N CB 1.603 39.739 38.487 -0.584 0.000 1.191 232 N HN 0.067 nan 8.380 nan 0.000 0.497 233 L N 2.495 123.526 121.223 -0.320 0.000 2.318 233 L HA 0.387 4.738 4.340 0.018 0.000 0.277 233 L C -1.677 175.195 176.870 0.004 0.000 1.008 233 L CA -0.646 54.125 54.840 -0.115 0.000 0.846 233 L CB 0.029 41.998 42.059 -0.150 0.000 1.220 233 L HN 0.357 nan 8.230 nan 0.000 0.423 234 Y N 3.286 123.651 120.300 0.109 0.000 2.353 234 Y HA 0.680 5.241 4.550 0.019 0.000 0.340 234 Y C 0.606 176.634 175.900 0.213 0.000 0.972 234 Y CA -0.510 57.681 58.100 0.152 0.000 1.157 234 Y CB 1.602 40.057 38.460 -0.009 0.000 1.157 234 Y HN 0.657 nan 8.280 nan 0.000 0.495 235 T N 0.103 114.881 114.554 0.375 0.000 2.916 235 T HA 0.377 4.737 4.350 0.018 0.000 0.305 235 T C -0.587 174.241 174.700 0.214 0.000 1.119 235 T CA -1.225 61.051 62.100 0.294 0.000 1.008 235 T CB 1.364 70.413 68.868 0.302 0.000 1.129 235 T HN 0.660 nan 8.240 nan 0.000 0.480 236 N N 0.930 119.724 118.700 0.157 0.000 2.708 236 N HA -0.126 4.625 4.740 0.018 0.000 0.255 236 N C -0.840 174.723 175.510 0.088 0.000 1.046 236 N CA 0.398 53.512 53.050 0.106 0.000 0.715 236 N CB -1.077 37.473 38.487 0.106 0.000 0.895 236 N HN 0.775 nan 8.380 nan 0.000 0.545 237 I N 1.093 121.701 120.570 0.063 0.000 2.297 237 I HA 0.068 4.249 4.170 0.018 0.000 0.291 237 I C 1.789 177.895 176.117 -0.018 0.000 1.033 237 I CA -0.280 61.035 61.300 0.025 0.000 1.253 237 I CB 1.115 39.115 38.000 -0.001 0.000 1.396 237 I HN 0.165 nan 8.210 nan 0.000 0.476 238 T N 0.630 115.180 114.554 -0.008 0.000 3.129 238 T HA 0.173 4.534 4.350 0.018 0.000 0.251 238 T C 1.124 175.803 174.700 -0.036 0.000 1.117 238 T CA 0.546 62.634 62.100 -0.020 0.000 1.034 238 T CB 0.312 69.181 68.868 0.001 0.000 0.968 238 T HN 0.738 nan 8.240 nan 0.000 0.526 239 G N 0.853 109.627 108.800 -0.045 0.000 2.604 239 G HA2 0.492 4.462 3.960 0.018 0.000 0.202 239 G HA3 0.492 4.462 3.960 0.018 0.000 0.202 239 G C 0.020 174.882 174.900 -0.064 0.000 1.212 239 G CA 0.270 45.347 45.100 -0.038 0.000 0.627 239 G HN 0.881 nan 8.290 nan 0.000 0.850 240 S N -1.377 114.282 115.700 -0.069 0.000 2.567 240 S HA 0.694 5.175 4.470 0.018 0.000 0.270 240 S C 0.112 174.637 174.600 -0.124 0.000 1.152 240 S CA 0.094 58.229 58.200 -0.109 0.000 0.835 240 S CB 1.361 64.525 63.200 -0.061 0.000 1.115 240 S HN 0.954 nan 8.310 nan 0.000 0.459 241 G N 0.242 108.930 108.800 -0.186 0.000 3.198 241 G HA2 0.524 4.494 3.960 0.018 0.000 0.203 241 G HA3 0.524 4.494 3.960 0.018 0.000 0.203 241 G C -0.695 174.085 174.900 -0.199 0.000 1.950 241 G CA -0.779 44.187 45.100 -0.224 0.000 0.798 241 G HN 0.631 nan 8.290 nan 0.000 0.720 242 L N 1.876 122.956 121.223 -0.240 0.000 2.418 242 L HA 0.275 4.625 4.340 0.018 0.000 0.274 242 L C -0.100 176.695 176.870 -0.124 0.000 1.135 242 L CA -0.154 54.584 54.840 -0.171 0.000 0.870 242 L CB 0.616 42.571 42.059 -0.174 0.000 1.154 242 L HN 0.281 nan 8.230 nan 0.000 0.462 243 N N 3.067 121.745 118.700 -0.037 0.000 2.621 243 N HA 0.230 4.981 4.740 0.018 0.000 0.237 243 N C -1.216 174.352 175.510 0.097 0.000 0.997 243 N CA -0.384 52.677 53.050 0.019 0.000 0.918 243 N CB 1.124 39.635 38.487 0.039 0.000 1.122 243 N HN 0.219 nan 8.380 nan 0.000 0.510 244 V N 4.973 124.990 119.914 0.171 0.000 2.389 244 V HA 0.410 4.541 4.120 0.018 0.000 0.264 244 V C 0.770 177.001 176.094 0.229 0.000 1.049 244 V CA -0.340 62.101 62.300 0.235 0.000 0.932 244 V CB -0.072 31.972 31.823 0.367 0.000 1.011 244 V HN 0.422 nan 8.190 nan 0.000 0.475 245 R N 3.078 123.681 120.500 0.172 0.000 2.919 245 R HA 0.522 4.872 4.340 0.018 0.000 0.260 245 R C -0.525 175.836 176.300 0.102 0.000 1.067 245 R CA -0.982 55.206 56.100 0.146 0.000 1.003 245 R CB 0.959 31.338 30.300 0.132 0.000 1.192 245 R HN 0.482 nan 8.270 nan 0.000 0.488 246 Q N 1.738 121.574 119.800 0.060 0.000 2.435 246 Q HA -0.247 4.103 4.340 0.018 0.000 0.312 246 Q C -0.657 175.360 176.000 0.028 0.000 1.333 246 Q CA 0.680 56.498 55.803 0.025 0.000 0.883 246 Q CB -1.758 26.998 28.738 0.031 0.000 1.170 246 Q HN 0.886 nan 8.270 nan 0.000 0.443 247 N N -2.871 115.847 118.700 0.030 0.000 2.714 247 N HA -0.187 4.564 4.740 0.018 0.000 0.250 247 N C 0.545 176.087 175.510 0.053 0.000 1.117 247 N CA 1.369 54.436 53.050 0.028 0.000 0.719 247 N CB -1.186 37.300 38.487 -0.002 0.000 1.081 247 N HN 0.630 nan 8.380 nan 0.000 0.557 248 G N -0.052 108.802 108.800 0.090 0.000 2.569 248 G HA2 0.358 4.329 3.960 0.018 0.000 0.249 248 G HA3 0.358 4.329 3.960 0.018 0.000 0.249 248 G C -0.013 174.980 174.900 0.155 0.000 1.216 248 G CA -0.195 44.976 45.100 0.119 0.000 0.845 248 G HN 0.226 nan 8.290 nan 0.000 0.568 249 Q N -0.749 119.170 119.800 0.198 0.000 2.342 249 Q HA 0.621 4.972 4.340 0.018 0.000 0.267 249 Q C -0.437 175.849 176.000 0.476 0.000 1.038 249 Q CA -0.661 55.319 55.803 0.296 0.000 0.832 249 Q CB 2.379 31.265 28.738 0.245 0.000 1.323 249 Q HN 0.724 nan 8.270 nan 0.000 0.448 250 A N 1.965 125.044 122.820 0.431 0.000 2.449 250 A HA 0.686 5.017 4.320 0.018 0.000 0.302 250 A C -1.858 175.698 177.584 -0.047 0.000 1.048 250 A CA -0.574 51.629 52.037 0.277 0.000 0.708 250 A CB 1.302 20.457 19.000 0.259 0.000 1.274 250 A HN 0.545 nan 8.150 nan 0.000 0.410 251 L N 3.069 123.998 121.223 -0.490 0.000 2.318 251 L HA 0.650 5.001 4.340 0.018 0.000 0.277 251 L C -1.240 175.585 176.870 -0.076 0.000 1.008 251 L CA -0.184 54.321 54.840 -0.558 0.000 0.846 251 L CB 0.488 41.751 42.059 -1.327 0.000 1.220 251 L HN 0.532 nan 8.230 nan 0.000 0.423 252 I N 5.677 126.274 120.570 0.044 0.000 2.337 252 I HA 0.367 4.548 4.170 0.018 0.000 0.285 252 I C -0.296 175.950 176.117 0.214 0.000 1.041 252 I CA -0.311 61.093 61.300 0.174 0.000 1.199 252 I CB 0.682 38.765 38.000 0.138 0.000 1.370 252 I HN 0.659 nan 8.210 nan 0.000 0.470 253 E N 4.618 124.982 120.200 0.273 0.000 2.293 253 E HA 0.457 4.818 4.350 0.018 0.000 0.270 253 E C -0.525 176.238 176.600 0.273 0.000 0.879 253 E CA -0.947 55.610 56.400 0.263 0.000 0.756 253 E CB 1.264 31.101 29.700 0.228 0.000 1.208 253 E HN 0.410 nan 8.360 nan 0.000 0.428 254 N N 1.159 119.997 118.700 0.229 0.000 2.721 254 N HA -0.184 4.567 4.740 0.018 0.000 0.249 254 N C -1.184 174.416 175.510 0.150 0.000 1.072 254 N CA 0.981 54.144 53.050 0.187 0.000 0.710 254 N CB -1.440 37.153 38.487 0.176 0.000 0.993 254 N HN 0.588 nan 8.380 nan 0.000 0.547 255 N N -0.610 118.179 118.700 0.148 0.000 2.478 255 N HA 0.390 5.141 4.740 0.018 0.000 0.275 255 N C -0.602 174.914 175.510 0.010 0.000 1.221 255 N CA -0.230 52.835 53.050 0.024 0.000 0.979 255 N CB 1.003 39.460 38.487 -0.050 0.000 1.202 255 N HN 0.228 nan 8.380 nan 0.000 0.564 256 W N 2.121 123.259 121.300 -0.270 0.000 2.499 256 W HA 0.415 5.087 4.660 0.019 0.000 0.320 256 W C -1.915 174.472 176.519 -0.220 0.000 1.010 256 W CA -0.618 56.601 57.345 -0.209 0.000 1.267 256 W CB 0.186 29.551 29.460 -0.158 0.000 1.316 256 W HN 0.361 nan 8.180 nan 0.000 0.431 257 F N 3.999 123.829 119.950 -0.200 0.000 2.421 257 F HA 0.431 4.970 4.527 0.020 0.000 0.337 257 F C 0.266 175.961 175.800 -0.176 0.000 1.105 257 F CA -0.500 57.458 58.000 -0.071 0.000 1.049 257 F CB 1.752 40.656 39.000 -0.161 0.000 1.139 257 F HN 0.268 nan 8.300 nan 0.000 0.479 258 E N 2.119 122.476 120.200 0.260 0.000 2.354 258 E HA 0.257 4.618 4.350 0.018 0.000 0.283 258 E C -1.303 175.416 176.600 0.199 0.000 0.938 258 E CA -0.872 55.683 56.400 0.258 0.000 0.777 258 E CB 1.162 31.131 29.700 0.448 0.000 1.222 258 E HN 0.578 nan 8.360 nan 0.000 0.423 259 K N 0.549 121.027 120.400 0.130 0.000 3.419 259 K HA -0.195 4.136 4.320 0.018 0.000 0.272 259 K C -1.261 175.352 176.600 0.021 0.000 0.973 259 K CA 0.839 57.165 56.287 0.066 0.000 0.749 259 K CB -1.463 31.095 32.500 0.096 0.000 1.403 259 K HN 0.408 nan 8.250 nan 0.000 0.456 260 A N 1.371 124.152 122.820 -0.064 0.000 2.414 260 A HA 0.747 5.078 4.320 0.018 0.000 0.306 260 A C -0.242 177.149 177.584 -0.321 0.000 1.054 260 A CA -0.816 51.137 52.037 -0.139 0.000 0.724 260 A CB 1.080 20.023 19.000 -0.096 0.000 1.267 260 A HN 0.313 nan 8.150 nan 0.000 0.418 261 I N 2.234 122.624 120.570 -0.300 0.000 2.336 261 I HA 0.236 4.417 4.170 0.018 0.000 0.292 261 I C -0.297 175.548 176.117 -0.453 0.000 0.991 261 I CA -0.652 60.418 61.300 -0.383 0.000 1.227 261 I CB 1.023 38.891 38.000 -0.220 0.000 1.366 261 I HN 0.714 nan 8.210 nan 0.000 0.466 262 N N 5.376 123.647 118.700 -0.715 0.000 2.667 262 N HA -0.147 4.604 4.740 0.018 0.000 0.263 262 N C -2.096 173.112 175.510 -0.502 0.000 1.038 262 N CA 0.115 52.821 53.050 -0.573 0.000 0.749 262 N CB -0.776 37.605 38.487 -0.177 0.000 0.892 262 N HN 0.442 nan 8.380 nan 0.000 0.546 263 P HA -0.086 nan 4.420 nan 0.000 0.216 263 P C 0.323 177.352 177.300 -0.451 0.000 1.150 263 P CA 1.076 63.845 63.100 -0.552 0.000 0.837 263 P CB 0.492 31.723 31.700 -0.782 0.000 0.786 264 V N -0.707 118.996 119.914 -0.351 0.000 2.488 264 V HA 0.366 4.497 4.120 0.018 0.000 0.293 264 V C -0.159 175.643 176.094 -0.486 0.000 1.027 264 V CA -0.377 61.582 62.300 -0.568 0.000 0.862 264 V CB 1.627 32.852 31.823 -0.996 0.000 1.008 264 V HN 0.013 nan 8.190 nan 0.000 0.428 265 T N 0.831 115.175 114.554 -0.351 0.000 2.696 265 T HA 0.712 5.072 4.350 0.018 0.000 0.291 265 T C -0.470 174.308 174.700 0.129 0.000 1.095 265 T CA -0.996 61.063 62.100 -0.068 0.000 1.026 265 T CB 2.021 70.877 68.868 -0.021 0.000 1.390 265 T HN 0.506 nan 8.240 nan 0.000 0.513 266 S N 0.606 116.428 115.700 0.205 0.000 2.387 266 S HA 0.518 4.999 4.470 0.018 0.000 0.211 266 S C -0.946 173.759 174.600 0.175 0.000 1.055 266 S CA -0.874 57.480 58.200 0.256 0.000 1.133 266 S CB -0.068 63.365 63.200 0.389 0.000 1.235 266 S HN 0.932 nan 8.310 nan 0.000 0.425 267 R N 2.094 122.592 120.500 -0.003 0.000 2.817 267 R HA 0.694 5.045 4.340 0.018 0.000 0.268 267 R C -0.766 175.406 176.300 -0.212 0.000 1.027 267 R CA -0.840 55.167 56.100 -0.156 0.000 0.928 267 R CB 0.358 30.352 30.300 -0.510 0.000 1.228 267 R HN 0.345 nan 8.270 nan 0.000 0.469 268 Y N -2.101 118.292 120.300 0.154 0.000 4.839 268 Y HA -0.227 4.332 4.550 0.016 0.000 0.288 268 Y C 0.215 176.168 175.900 0.088 0.000 0.883 268 Y CA 1.081 59.240 58.100 0.098 0.000 1.671 268 Y CB -1.966 36.533 38.460 0.065 0.000 1.041 268 Y HN 0.796 nan 8.280 nan 0.000 0.450 269 D N -0.980 119.554 120.400 0.223 0.000 2.431 269 D HA 0.364 5.015 4.640 0.018 0.000 0.227 269 D C 2.194 178.543 176.300 0.080 0.000 1.030 269 D CA 1.654 55.727 54.000 0.122 0.000 0.897 269 D CB 0.067 40.906 40.800 0.064 0.000 1.058 269 D HN 0.451 nan 8.370 nan 0.000 0.500 270 G N 1.550 110.438 108.800 0.146 0.000 2.179 270 G HA2 -0.306 3.664 3.960 0.018 0.000 0.260 270 G HA3 -0.306 3.664 3.960 0.018 0.000 0.260 270 G C 0.349 175.188 174.900 -0.102 0.000 0.977 270 G CA 1.172 46.356 45.100 0.140 0.000 0.641 270 G HN 0.543 nan 8.290 nan 0.000 0.533 271 K N -2.180 117.984 120.400 -0.394 0.000 2.571 271 K HA 0.619 4.949 4.320 0.018 0.000 0.289 271 K C 0.005 176.158 176.600 -0.745 0.000 1.028 271 K CA -0.590 55.264 56.287 -0.721 0.000 0.895 271 K CB 0.245 32.552 32.500 -0.321 0.000 1.534 271 K HN 0.129 nan 8.250 nan 0.000 0.421 272 N N 0.167 118.489 118.700 -0.630 0.000 2.714 272 N HA -0.159 4.592 4.740 0.018 0.000 0.253 272 N C -1.264 174.089 175.510 -0.262 0.000 1.024 272 N CA 0.774 53.619 53.050 -0.342 0.000 0.726 272 N CB -1.273 37.108 38.487 -0.176 0.000 0.908 272 N HN 0.434 nan 8.380 nan 0.000 0.542 273 F N 0.638 120.574 119.950 -0.023 0.000 2.518 273 F HA 0.348 4.888 4.527 0.021 0.000 0.359 273 F C 1.967 177.739 175.800 -0.045 0.000 1.118 273 F CA -0.092 57.890 58.000 -0.029 0.000 1.287 273 F CB 0.251 39.206 39.000 -0.075 0.000 1.132 273 F HN 0.125 nan 8.300 nan 0.000 0.587 274 G N 0.652 109.570 108.800 0.197 0.000 2.547 274 G HA2 0.559 4.530 3.960 0.018 0.000 0.291 274 G HA3 0.559 4.530 3.960 0.018 0.000 0.291 274 G C -0.513 174.367 174.900 -0.035 0.000 1.211 274 G CA -0.436 44.733 45.100 0.115 0.000 0.950 274 G HN 0.763 nan 8.290 nan 0.000 0.504 275 T N -2.692 111.840 114.554 -0.038 0.000 2.940 275 T HA 0.741 5.102 4.350 0.018 0.000 0.288 275 T C -1.111 173.605 174.700 0.026 0.000 1.045 275 T CA -0.834 61.117 62.100 -0.248 0.000 1.018 275 T CB 1.822 70.592 68.868 -0.164 0.000 1.151 275 T HN 1.064 nan 8.240 nan 0.000 0.529 276 W N -0.744 120.551 121.300 -0.007 0.000 3.167 276 W HA 0.708 5.378 4.660 0.017 0.000 0.324 276 W C -2.310 174.168 176.519 -0.068 0.000 1.230 276 W CA -1.414 55.910 57.345 -0.036 0.000 1.184 276 W CB 0.821 30.223 29.460 -0.096 0.000 1.414 276 W HN 0.497 nan 8.180 nan 0.000 0.551 277 V N 3.638 123.663 119.914 0.185 0.000 2.350 277 V HA 0.423 4.554 4.120 0.018 0.000 0.285 277 V C -0.177 175.949 176.094 0.052 0.000 1.014 277 V CA -0.886 61.462 62.300 0.079 0.000 0.831 277 V CB 0.909 32.758 31.823 0.044 0.000 1.000 277 V HN 0.562 nan 8.190 nan 0.000 0.433 278 L N 6.305 127.538 121.223 0.017 0.000 2.289 278 L HA 0.732 5.083 4.340 0.018 0.000 0.285 278 L C -0.068 176.841 176.870 0.066 0.000 1.049 278 L CA -0.397 54.426 54.840 -0.027 0.000 0.804 278 L CB 1.225 43.094 42.059 -0.317 0.000 1.195 278 L HN 0.719 nan 8.230 nan 0.000 0.428 279 K N 1.267 121.750 120.400 0.138 0.000 2.575 279 K HA 0.500 4.831 4.320 0.018 0.000 0.255 279 K C 0.137 176.844 176.600 0.179 0.000 0.953 279 K CA -0.455 55.919 56.287 0.146 0.000 0.840 279 K CB 1.626 34.184 32.500 0.097 0.000 1.303 279 K HN 0.622 nan 8.250 nan 0.000 0.438 280 G N 2.273 111.176 108.800 0.171 0.000 2.203 280 G HA2 -0.279 3.691 3.960 0.018 0.000 0.263 280 G HA3 -0.279 3.691 3.960 0.018 0.000 0.263 280 G C -0.440 174.566 174.900 0.176 0.000 1.012 280 G CA 0.278 45.471 45.100 0.155 0.000 0.749 280 G HN 0.734 nan 8.290 nan 0.000 0.512 281 N N 0.257 119.100 118.700 0.238 0.000 2.379 281 N HA 0.139 4.890 4.740 0.018 0.000 0.260 281 N C 1.646 177.185 175.510 0.047 0.000 1.254 281 N CA 0.019 53.207 53.050 0.230 0.000 0.958 281 N CB 0.240 39.018 38.487 0.485 0.000 1.208 281 N HN 0.364 nan 8.380 nan 0.000 0.532 282 N N 0.506 119.102 118.700 -0.174 0.000 2.309 282 N HA -0.092 4.659 4.740 0.018 0.000 0.182 282 N C 0.383 175.604 175.510 -0.480 0.000 1.018 282 N CA 0.937 53.664 53.050 -0.539 0.000 0.876 282 N CB 0.033 37.593 38.487 -1.545 0.000 0.972 282 N HN 0.459 nan 8.380 nan 0.000 0.434 283 I N 1.255 121.580 120.570 -0.408 0.000 2.353 283 I HA 0.104 4.285 4.170 0.018 0.000 0.293 283 I C 0.946 176.829 176.117 -0.391 0.000 0.992 283 I CA -0.290 60.702 61.300 -0.512 0.000 1.268 283 I CB 1.781 39.196 38.000 -0.975 0.000 1.387 283 I HN 0.131 nan 8.210 nan 0.000 0.478 284 T N 1.397 115.775 114.554 -0.294 0.000 2.966 284 T HA 0.239 4.600 4.350 0.018 0.000 0.254 284 T C 0.251 174.977 174.700 0.042 0.000 0.961 284 T CA -0.238 61.862 62.100 -0.001 0.000 0.915 284 T CB 0.341 69.231 68.868 0.038 0.000 1.186 284 T HN 0.632 nan 8.240 nan 0.000 0.505 285 K N 0.180 120.461 120.400 -0.199 0.000 2.548 285 K HA 0.541 4.872 4.320 0.018 0.000 0.282 285 K C -2.958 173.340 176.600 -0.503 0.000 1.006 285 K CA -1.990 54.194 56.287 -0.171 0.000 0.892 285 K CB 1.246 33.684 32.500 -0.104 0.000 1.499 285 K HN -0.403 nan 8.250 nan 0.000 0.433 286 P HA -0.199 nan 4.420 nan 0.000 0.220 286 P C 1.028 177.936 177.300 -0.653 0.000 1.144 286 P CA 1.893 64.437 63.100 -0.925 0.000 0.800 286 P CB 0.003 31.482 31.700 -0.368 0.000 0.772 287 A N 0.104 122.712 122.820 -0.352 0.000 1.940 287 A HA -0.222 4.109 4.320 0.018 0.000 0.219 287 A C 1.858 179.324 177.584 -0.196 0.000 1.176 287 A CA 1.919 53.834 52.037 -0.203 0.000 0.631 287 A CB -1.238 17.680 19.000 -0.137 0.000 0.814 287 A HN 0.125 nan 8.150 nan 0.000 0.446 288 D N -0.805 119.439 120.400 -0.260 0.000 2.310 288 D HA -0.071 4.580 4.640 0.018 0.000 0.212 288 D C 1.357 177.667 176.300 0.018 0.000 0.965 288 D CA 0.508 54.427 54.000 -0.136 0.000 0.879 288 D CB -0.327 40.432 40.800 -0.069 0.000 0.921 288 D HN 0.406 nan 8.370 nan 0.000 0.510 289 F N 1.981 121.890 119.950 -0.069 0.000 2.069 289 F HA -0.201 4.335 4.527 0.015 0.000 0.298 289 F C 2.767 178.532 175.800 -0.059 0.000 1.113 289 F CA 0.980 58.956 58.000 -0.040 0.000 1.214 289 F CB -1.434 37.601 39.000 0.058 0.000 0.978 289 F HN -0.004 nan 8.300 nan 0.000 0.474 290 S N -1.069 114.708 115.700 0.128 0.000 2.382 290 S HA -0.181 4.300 4.470 0.018 0.000 0.228 290 S C 1.926 176.478 174.600 -0.081 0.000 1.027 290 S CA 1.714 59.928 58.200 0.024 0.000 0.991 290 S CB -1.252 61.952 63.200 0.006 0.000 0.823 290 S HN 0.380 nan 8.310 nan 0.000 0.469 291 T N 0.721 115.152 114.554 -0.205 0.000 2.788 291 T HA -0.026 4.335 4.350 0.018 0.000 0.268 291 T C 0.617 174.950 174.700 -0.611 0.000 1.044 291 T CA 1.400 63.215 62.100 -0.475 0.000 1.139 291 T CB -0.414 68.002 68.868 -0.753 0.000 0.867 291 T HN 0.661 nan 8.240 nan 0.000 0.454 292 Y N 0.768 121.059 120.300 -0.016 0.000 2.636 292 Y HA 0.425 4.985 4.550 0.017 0.000 0.260 292 Y C 0.881 176.776 175.900 -0.008 0.000 1.177 292 Y CA -1.049 57.043 58.100 -0.013 0.000 1.209 292 Y CB -0.346 38.054 38.460 -0.100 0.000 1.166 292 Y HN -0.039 nan 8.280 nan 0.000 0.531 293 S N 1.451 117.187 115.700 0.060 0.000 3.667 293 S HA -0.132 4.349 4.470 0.018 0.000 0.405 293 S C -0.450 174.116 174.600 -0.057 0.000 0.913 293 S CA 0.206 58.413 58.200 0.012 0.000 1.288 293 S CB -1.585 61.631 63.200 0.028 0.000 0.905 293 S HN 0.253 nan 8.310 nan 0.000 0.550 294 I N 2.670 123.170 120.570 -0.117 0.000 2.330 294 I HA 0.402 4.582 4.170 0.018 0.000 0.289 294 I C 1.003 176.812 176.117 -0.514 0.000 1.001 294 I CA -0.171 60.892 61.300 -0.395 0.000 1.193 294 I CB 0.896 38.578 38.000 -0.529 0.000 1.345 294 I HN 0.503 nan 8.210 nan 0.000 0.461 295 T N 1.919 116.122 114.554 -0.585 0.000 2.912 295 T HA 0.711 5.072 4.350 0.018 0.000 0.288 295 T C -1.094 173.164 174.700 -0.737 0.000 1.030 295 T CA -0.679 61.142 62.100 -0.464 0.000 1.020 295 T CB 1.729 70.469 68.868 -0.213 0.000 1.056 295 T HN 0.393 nan 8.240 nan 0.000 0.480 296 W N 0.834 122.030 121.300 -0.173 0.000 2.844 296 W HA 0.623 5.284 4.660 0.001 0.000 0.340 296 W C 0.107 176.555 176.519 -0.118 0.000 1.093 296 W CA -0.644 56.605 57.345 -0.160 0.000 1.212 296 W CB 2.282 31.658 29.460 -0.140 0.000 1.422 296 W HN 1.069 nan 8.180 nan 0.000 0.515 297 T N -0.964 113.650 114.554 0.099 0.000 2.901 297 T HA 0.893 5.253 4.350 0.018 0.000 0.293 297 T C -0.456 174.141 174.700 -0.172 0.000 1.084 297 T CA -0.867 61.219 62.100 -0.023 0.000 1.008 297 T CB 1.684 70.512 68.868 -0.066 0.000 1.170 297 T HN 0.640 nan 8.240 nan 0.000 0.509 298 A N 0.565 123.224 122.820 -0.268 0.000 2.248 298 A HA 0.806 5.137 4.320 0.018 0.000 0.316 298 A C -0.511 176.712 177.584 -0.601 0.000 1.101 298 A CA -0.549 51.075 52.037 -0.688 0.000 0.875 298 A CB 0.766 19.620 19.000 -0.243 0.000 1.207 298 A HN 0.988 nan 8.150 nan 0.000 0.504 299 D N -2.394 117.571 120.400 -0.725 0.000 2.490 299 D HA 0.446 5.097 4.640 0.018 0.000 0.232 299 D C 1.315 177.612 176.300 -0.005 0.000 1.053 299 D CA 0.404 54.266 54.000 -0.230 0.000 0.914 299 D CB 1.629 42.335 40.800 -0.158 0.000 1.431 299 D HN 0.493 nan 8.370 nan 0.000 0.483 300 T N -0.871 113.718 114.554 0.058 0.000 2.881 300 T HA -0.087 4.273 4.350 0.018 0.000 0.270 300 T C 0.683 175.459 174.700 0.127 0.000 1.068 300 T CA 0.953 63.103 62.100 0.084 0.000 1.131 300 T CB -0.332 68.578 68.868 0.070 0.000 0.871 300 T HN 0.432 nan 8.240 nan 0.000 0.479 301 K N 1.100 121.601 120.400 0.168 0.000 2.258 301 K HA 0.601 4.932 4.320 0.018 0.000 0.236 301 K C -3.248 173.522 176.600 0.284 0.000 1.008 301 K CA -2.948 53.453 56.287 0.190 0.000 0.869 301 K CB 0.398 33.000 32.500 0.170 0.000 1.171 301 K HN -0.174 nan 8.250 nan 0.000 0.447 302 P HA -0.121 nan 4.420 nan 0.000 0.260 302 P C -1.439 176.074 177.300 0.354 0.000 1.172 302 P CA 0.633 63.888 63.100 0.259 0.000 0.760 302 P CB -0.083 31.797 31.700 0.300 0.000 0.773 303 Y N 0.813 121.108 120.300 -0.008 0.000 2.677 303 Y HA 0.805 5.366 4.550 0.018 0.000 0.334 303 Y C -1.499 174.105 175.900 -0.494 0.000 1.154 303 Y CA -1.622 56.375 58.100 -0.171 0.000 1.070 303 Y CB 0.880 39.286 38.460 -0.089 0.000 1.294 303 Y HN 0.032 nan 8.280 nan 0.000 0.475 304 V N 2.857 122.531 119.914 -0.399 0.000 2.524 304 V HA 0.375 4.505 4.120 0.018 0.000 0.297 304 V C -1.107 175.039 176.094 0.086 0.000 1.035 304 V CA -0.825 61.247 62.300 -0.380 0.000 0.867 304 V CB 1.325 32.797 31.823 -0.585 0.000 1.004 304 V HN 0.819 nan 8.190 nan 0.000 0.426 305 N N 2.454 121.186 118.700 0.054 0.000 2.472 305 N HA 0.614 5.364 4.740 0.018 0.000 0.289 305 N C 0.435 175.859 175.510 -0.143 0.000 1.156 305 N CA -0.327 52.705 53.050 -0.031 0.000 0.940 305 N CB 2.176 40.536 38.487 -0.211 0.000 1.200 305 N HN 0.741 nan 8.380 nan 0.000 0.511 306 A N 0.457 123.041 122.820 -0.394 0.000 2.734 306 A HA 0.060 4.391 4.320 0.018 0.000 0.279 306 A C 0.557 177.928 177.584 -0.355 0.000 1.386 306 A CA -0.336 51.589 52.037 -0.187 0.000 0.987 306 A CB -0.670 18.114 19.000 -0.360 0.000 1.041 306 A HN 0.638 nan 8.150 nan 0.000 0.569 307 D N -0.654 119.272 120.400 -0.791 0.000 2.310 307 D HA -0.104 4.547 4.640 0.018 0.000 0.212 307 D C 1.258 177.617 176.300 0.098 0.000 0.965 307 D CA 1.549 55.212 54.000 -0.563 0.000 0.879 307 D CB -0.373 39.936 40.800 -0.818 0.000 0.921 307 D HN 0.247 nan 8.370 nan 0.000 0.510 308 S N -1.223 114.505 115.700 0.047 0.000 2.524 308 S HA -0.007 4.474 4.470 0.018 0.000 0.216 308 S C 0.303 175.022 174.600 0.198 0.000 0.987 308 S CA -0.275 57.971 58.200 0.077 0.000 0.909 308 S CB -0.567 62.639 63.200 0.009 0.000 0.781 308 S HN 0.450 nan 8.310 nan 0.000 0.521 309 W N 3.564 124.906 121.300 0.071 0.000 6.111 309 W HA -0.274 4.395 4.660 0.016 0.000 0.409 309 W C -0.701 175.872 176.519 0.090 0.000 1.586 309 W CA 1.071 58.483 57.345 0.112 0.000 1.027 309 W CB -1.835 27.658 29.460 0.055 0.000 2.784 309 W HN 0.323 nan 8.180 nan 0.000 1.485 310 T N -1.185 113.363 114.554 -0.011 0.000 2.924 310 T HA 0.615 4.976 4.350 0.018 0.000 0.291 310 T C 0.206 174.883 174.700 -0.039 0.000 1.045 310 T CA -0.663 61.422 62.100 -0.025 0.000 1.015 310 T CB 1.833 70.696 68.868 -0.010 0.000 1.103 310 T HN 0.024 nan 8.240 nan 0.000 0.496 311 S N 1.419 117.089 115.700 -0.049 0.000 2.528 311 S HA 0.362 4.843 4.470 0.018 0.000 0.277 311 S C 1.354 175.853 174.600 -0.169 0.000 1.297 311 S CA -0.341 57.821 58.200 -0.063 0.000 1.052 311 S CB 0.697 63.879 63.200 -0.030 0.000 0.917 311 S HN 0.978 nan 8.310 nan 0.000 0.492 312 T N -0.358 113.982 114.554 -0.356 0.000 3.085 312 T HA 0.539 4.899 4.350 0.018 0.000 0.264 312 T C 0.649 175.166 174.700 -0.305 0.000 1.019 312 T CA 0.106 61.957 62.100 -0.415 0.000 0.910 312 T CB 0.140 68.556 68.868 -0.753 0.000 1.059 312 T HN 0.713 nan 8.240 nan 0.000 0.542 313 G N 0.844 109.525 108.800 -0.198 0.000 2.500 313 G HA2 0.555 4.526 3.960 0.018 0.000 0.299 313 G HA3 0.555 4.526 3.960 0.018 0.000 0.299 313 G C -0.843 174.041 174.900 -0.026 0.000 1.242 313 G CA -0.036 45.000 45.100 -0.107 0.000 0.859 313 G HN 0.617 nan 8.290 nan 0.000 0.481 314 T N -2.876 111.692 114.554 0.023 0.000 2.773 314 T HA 0.828 5.189 4.350 0.018 0.000 0.278 314 T C -1.449 173.366 174.700 0.192 0.000 1.011 314 T CA -0.829 61.317 62.100 0.076 0.000 1.014 314 T CB 2.365 71.253 68.868 0.033 0.000 1.293 314 T HN 1.259 nan 8.240 nan 0.000 0.554 315 F N 0.732 120.680 119.950 -0.003 0.000 2.635 315 F HA 0.597 5.135 4.527 0.018 0.000 0.314 315 F C -2.722 173.077 175.800 -0.001 0.000 1.119 315 F CA -1.608 56.397 58.000 0.009 0.000 1.000 315 F CB 1.286 40.292 39.000 0.010 0.000 1.278 315 F HN 0.577 nan 8.300 nan 0.000 0.446 316 P HA 0.243 nan 4.420 nan 0.000 0.272 316 P C -0.950 176.311 177.300 -0.064 0.000 1.240 316 P CA -0.301 62.668 63.100 -0.218 0.000 0.791 316 P CB 0.419 31.939 31.700 -0.301 0.000 0.978 317 T N 0.597 115.137 114.554 -0.024 0.000 2.831 317 T HA 0.069 4.430 4.350 0.018 0.000 0.291 317 T C 0.324 175.022 174.700 -0.002 0.000 0.981 317 T CA -0.292 61.812 62.100 0.007 0.000 1.174 317 T CB -0.235 68.630 68.868 -0.005 0.000 0.929 317 T HN 0.084 nan 8.240 nan 0.000 0.532 318 V N 4.580 124.486 119.914 -0.014 0.000 2.400 318 V HA 0.079 4.210 4.120 0.018 0.000 0.263 318 V C 1.709 177.649 176.094 -0.257 0.000 1.026 318 V CA 0.223 62.413 62.300 -0.183 0.000 1.077 318 V CB -0.879 30.720 31.823 -0.373 0.000 1.054 318 V HN 1.152 nan 8.190 nan 0.000 0.477 319 A N 6.133 128.867 122.820 -0.143 0.000 1.870 319 A HA -0.176 4.155 4.320 0.018 0.000 0.219 319 A C 1.060 178.628 177.584 -0.026 0.000 1.224 319 A CA 2.104 54.130 52.037 -0.017 0.000 0.650 319 A CB -0.795 18.299 19.000 0.157 0.000 0.836 319 A HN 0.927 nan 8.150 nan 0.000 0.454 320 Y N -1.072 119.230 120.300 0.004 0.000 2.245 320 Y HA 0.444 5.005 4.550 0.017 0.000 0.355 320 Y C 0.387 176.347 175.900 0.100 0.000 1.278 320 Y CA -0.764 57.345 58.100 0.015 0.000 1.593 320 Y CB -0.289 38.136 38.460 -0.059 0.000 1.393 320 Y HN 0.284 nan 8.280 nan 0.000 0.662 321 N N -0.106 118.792 118.700 0.330 0.000 2.362 321 N HA 0.469 5.220 4.740 0.018 0.000 0.298 321 N C -1.898 173.831 175.510 0.365 0.000 1.048 321 N CA -0.597 52.588 53.050 0.225 0.000 0.858 321 N CB 0.889 39.443 38.487 0.111 0.000 1.218 321 N HN 0.635 nan 8.380 nan 0.000 0.488 322 Y N -1.122 119.186 120.300 0.013 0.000 2.604 322 Y HA 0.577 5.138 4.550 0.018 0.000 0.331 322 Y C -1.683 174.178 175.900 -0.065 0.000 1.158 322 Y CA -1.225 56.864 58.100 -0.019 0.000 1.056 322 Y CB 0.810 39.204 38.460 -0.110 0.000 1.330 322 Y HN 0.246 nan 8.280 nan 0.000 0.457 323 S N 4.411 120.085 115.700 -0.044 0.000 2.653 323 S HA 0.453 4.934 4.470 0.018 0.000 0.272 323 S C -2.870 171.780 174.600 0.084 0.000 1.221 323 S CA -1.047 57.101 58.200 -0.087 0.000 1.149 323 S CB 0.748 63.938 63.200 -0.017 0.000 1.029 323 S HN 0.558 nan 8.310 nan 0.000 0.481 324 P HA 0.295 nan 4.420 nan 0.000 0.279 324 P C 0.139 177.520 177.300 0.135 0.000 1.239 324 P CA -0.407 62.815 63.100 0.203 0.000 0.789 324 P CB 0.932 32.744 31.700 0.186 0.000 0.933 325 V N 0.540 120.548 119.914 0.158 0.000 3.403 325 V HA 0.513 4.644 4.120 0.018 0.000 0.305 325 V C 0.728 176.874 176.094 0.088 0.000 1.060 325 V CA -0.695 61.664 62.300 0.099 0.000 1.053 325 V CB 0.353 32.229 31.823 0.088 0.000 1.198 325 V HN 0.738 nan 8.190 nan 0.000 0.447 326 S N 0.617 116.361 115.700 0.073 0.000 2.600 326 S HA 0.489 4.970 4.470 0.018 0.000 0.265 326 S C 1.295 175.961 174.600 0.111 0.000 1.325 326 S CA -0.007 58.247 58.200 0.090 0.000 1.002 326 S CB 0.910 64.161 63.200 0.084 0.000 0.921 326 S HN 1.728 nan 8.310 nan 0.000 0.554 327 A N 0.808 123.725 122.820 0.162 0.000 1.933 327 A HA -0.104 4.226 4.320 0.018 0.000 0.218 327 A C 2.346 180.133 177.584 0.339 0.000 1.175 327 A CA 1.302 53.494 52.037 0.258 0.000 0.628 327 A CB -0.924 18.234 19.000 0.263 0.000 0.814 327 A HN 0.802 nan 8.150 nan 0.000 0.444 328 Q N -0.806 119.158 119.800 0.273 0.000 2.050 328 Q HA -0.186 4.165 4.340 0.018 0.000 0.202 328 Q C 2.385 178.345 176.000 -0.068 0.000 0.980 328 Q CA 1.574 57.447 55.803 0.118 0.000 0.840 328 Q CB -1.033 27.787 28.738 0.137 0.000 0.898 328 Q HN 0.730 nan 8.270 nan 0.000 0.424 329 c N -0.000 118.592 118.600 -0.012 0.000 2.413 329 c HA -0.105 4.475 4.570 0.018 0.000 0.277 329 c C 2.766 176.798 174.090 -0.096 0.000 1.265 329 c CA 0.785 57.086 56.329 -0.047 0.000 1.752 329 c CB -0.949 41.555 42.510 -0.011 0.000 1.998 329 c HN 0.304 nan 8.230 nan 0.000 0.489 330 V N 1.351 121.213 119.914 -0.085 0.000 2.261 330 V HA -0.185 3.946 4.120 0.018 0.000 0.246 330 V C 2.590 178.521 176.094 -0.271 0.000 1.047 330 V CA 2.428 64.647 62.300 -0.135 0.000 1.015 330 V CB -0.807 30.963 31.823 -0.088 0.000 0.642 330 V HN 0.563 nan 8.190 nan 0.000 0.446 331 K N 0.588 120.737 120.400 -0.419 0.000 2.063 331 K HA -0.207 4.124 4.320 0.018 0.000 0.208 331 K C 1.670 177.955 176.600 -0.526 0.000 1.048 331 K CA 2.085 57.920 56.287 -0.752 0.000 0.928 331 K CB -0.565 30.941 32.500 -1.657 0.000 0.713 331 K HN 0.504 nan 8.250 nan 0.000 0.442 332 D N -0.159 120.018 120.400 -0.371 0.000 2.091 332 D HA -0.069 4.582 4.640 0.018 0.000 0.199 332 D C 1.654 177.854 176.300 -0.168 0.000 0.980 332 D CA 1.227 55.084 54.000 -0.238 0.000 0.831 332 D CB -0.001 40.707 40.800 -0.153 0.000 0.987 332 D HN 0.098 nan 8.370 nan 0.000 0.460 333 K N 0.071 120.399 120.400 -0.120 0.000 2.276 333 K HA 0.125 4.456 4.320 0.018 0.000 0.198 333 K C 1.747 178.374 176.600 0.046 0.000 1.052 333 K CA -0.161 56.123 56.287 -0.005 0.000 0.984 333 K CB -0.389 32.130 32.500 0.032 0.000 0.836 333 K HN -0.068 nan 8.250 nan 0.000 0.490 334 L N 1.809 122.981 121.223 -0.086 0.000 2.051 334 L HA -0.147 4.204 4.340 0.018 0.000 0.214 334 L C -1.280 175.533 176.870 -0.095 0.000 1.076 334 L CA 1.990 56.793 54.840 -0.063 0.000 0.758 334 L CB -1.013 40.931 42.059 -0.192 0.000 0.890 334 L HN 0.104 nan 8.230 nan 0.000 0.433 335 P HA -0.098 nan 4.420 nan 0.000 0.222 335 P C 1.197 178.412 177.300 -0.142 0.000 1.142 335 P CA 1.610 64.500 63.100 -0.350 0.000 0.788 335 P CB -0.288 31.155 31.700 -0.430 0.000 0.767 336 G N -3.271 105.505 108.800 -0.039 0.000 2.986 336 G HA2 -0.083 3.887 3.960 0.018 0.000 0.213 336 G HA3 -0.083 3.887 3.960 0.018 0.000 0.213 336 G C 0.621 175.378 174.900 -0.238 0.000 1.156 336 G CA 0.169 45.190 45.100 -0.131 0.000 0.763 336 G HN 0.236 nan 8.290 nan 0.000 0.547 337 Y N 0.271 120.597 120.300 0.042 0.000 2.444 337 Y HA 0.532 5.093 4.550 0.018 0.000 0.252 337 Y C 1.595 177.661 175.900 0.276 0.000 1.091 337 Y CA -0.613 57.582 58.100 0.158 0.000 1.276 337 Y CB 0.498 39.103 38.460 0.242 0.000 1.170 337 Y HN 0.173 nan 8.280 nan 0.000 0.517 338 A N 0.599 123.601 122.820 0.303 0.000 2.327 338 A HA 0.662 4.992 4.320 0.018 0.000 0.283 338 A C 0.864 178.554 177.584 0.176 0.000 1.127 338 A CA 0.463 52.628 52.037 0.214 0.000 0.810 338 A CB -0.282 18.793 19.000 0.124 0.000 1.066 338 A HN 0.593 nan 8.150 nan 0.000 0.492 339 G N -0.556 108.366 108.800 0.205 0.000 2.526 339 G HA2 0.297 4.268 3.960 0.018 0.000 0.250 339 G HA3 0.297 4.268 3.960 0.018 0.000 0.250 339 G C -0.080 174.933 174.900 0.188 0.000 1.289 339 G CA -0.047 45.181 45.100 0.213 0.000 0.947 339 G HN 2.268 nan 8.290 nan 0.000 0.517 340 V N -1.736 118.251 119.914 0.121 0.000 2.785 340 V HA 0.803 4.933 4.120 0.018 0.000 0.300 340 V C 1.666 177.770 176.094 0.017 0.000 1.062 340 V CA 0.843 63.178 62.300 0.060 0.000 1.029 340 V CB 0.785 32.637 31.823 0.048 0.000 1.024 340 V HN 3.057 nan 8.190 nan 0.000 0.477 341 G N 2.585 111.370 108.800 -0.025 0.000 2.148 341 G HA2 -0.212 3.759 3.960 0.018 0.000 0.254 341 G HA3 -0.212 3.759 3.960 0.018 0.000 0.254 341 G C 0.416 175.266 174.900 -0.083 0.000 0.981 341 G CA 0.380 45.449 45.100 -0.051 0.000 0.670 341 G HN 0.807 nan 8.290 nan 0.000 0.528 342 K N 0.630 120.968 120.400 -0.103 0.000 2.397 342 K HA 0.202 4.533 4.320 0.018 0.000 0.202 342 K C 1.071 177.532 176.600 -0.232 0.000 1.022 342 K CA -0.243 55.952 56.287 -0.154 0.000 1.141 342 K CB -0.124 32.323 32.500 -0.089 0.000 0.857 342 K HN 0.476 nan 8.250 nan 0.000 0.514 343 N N 1.652 120.224 118.700 -0.213 0.000 2.696 343 N HA -0.209 4.542 4.740 0.018 0.000 0.249 343 N C -0.270 175.042 175.510 -0.329 0.000 1.090 343 N CA 0.961 53.880 53.050 -0.218 0.000 0.716 343 N CB -0.995 37.400 38.487 -0.153 0.000 1.020 343 N HN 0.386 nan 8.380 nan 0.000 0.548 344 L N -4.034 116.828 121.223 -0.601 0.000 3.865 344 L HA -0.274 4.077 4.340 0.018 0.000 0.408 344 L C 0.710 177.142 176.870 -0.730 0.000 1.209 344 L CA 0.798 55.008 54.840 -1.051 0.000 0.940 344 L CB -2.414 39.333 42.059 -0.520 0.000 1.971 344 L HN 0.397 nan 8.230 nan 0.000 0.899 345 A N 0.511 123.055 122.820 -0.460 0.000 2.462 345 A HA 0.524 4.855 4.320 0.018 0.000 0.243 345 A C 0.974 178.565 177.584 0.012 0.000 1.076 345 A CA 0.833 52.798 52.037 -0.120 0.000 0.773 345 A CB 0.256 19.205 19.000 -0.085 0.000 1.010 345 A HN 0.406 nan 8.150 nan 0.000 0.493 346 T N 0.253 114.834 114.554 0.045 0.000 2.895 346 T HA 0.544 4.905 4.350 0.018 0.000 0.283 346 T C -0.416 174.261 174.700 -0.037 0.000 1.014 346 T CA -0.736 61.317 62.100 -0.078 0.000 1.037 346 T CB 1.189 70.025 68.868 -0.053 0.000 1.006 346 T HN 0.645 nan 8.240 nan 0.000 0.468 347 L N 3.516 124.637 121.223 -0.169 0.000 2.260 347 L HA 0.564 4.915 4.340 0.018 0.000 0.289 347 L C 0.237 177.037 176.870 -0.116 0.000 1.057 347 L CA 0.260 54.821 54.840 -0.465 0.000 0.811 347 L CB 0.365 42.186 42.059 -0.397 0.000 1.184 347 L HN 1.099 nan 8.230 nan 0.000 0.429 348 T N 0.383 114.874 114.554 -0.105 0.000 2.940 348 T HA 0.389 4.750 4.350 0.018 0.000 0.288 348 T C 1.052 175.752 174.700 -0.001 0.000 1.045 348 T CA -0.315 61.784 62.100 -0.001 0.000 1.018 348 T CB 1.298 70.176 68.868 0.017 0.000 1.151 348 T HN 0.405 nan 8.240 nan 0.000 0.529 349 S N 0.849 116.562 115.700 0.023 0.000 2.399 349 S HA -0.133 4.348 4.470 0.018 0.000 0.231 349 S C 2.399 177.008 174.600 0.015 0.000 1.022 349 S CA 1.768 59.980 58.200 0.020 0.000 0.983 349 S CB -0.850 62.363 63.200 0.022 0.000 0.803 349 S HN 1.006 nan 8.310 nan 0.000 0.480 350 T N 0.501 115.064 114.554 0.016 0.000 2.867 350 T HA 0.083 4.444 4.350 0.018 0.000 0.268 350 T C 1.703 176.417 174.700 0.023 0.000 1.057 350 T CA 1.019 63.131 62.100 0.020 0.000 1.136 350 T CB -0.367 68.514 68.868 0.023 0.000 0.874 350 T HN 0.328 nan 8.240 nan 0.000 0.466 351 A N -0.227 122.604 122.820 0.019 0.000 2.208 351 A HA 0.241 4.572 4.320 0.018 0.000 0.209 351 A C 2.446 180.041 177.584 0.019 0.000 1.161 351 A CA 0.559 52.617 52.037 0.033 0.000 0.782 351 A CB -1.010 18.003 19.000 0.021 0.000 0.816 351 A HN 0.705 nan 8.150 nan 0.000 0.477 352 c N -1.093 117.510 118.600 0.004 0.000 2.492 352 c HA 0.541 5.122 4.570 0.018 0.000 0.279 352 c C 1.388 175.485 174.090 0.010 0.000 1.335 352 c CA 1.198 57.528 56.329 0.002 0.000 1.734 352 c CB -0.605 41.908 42.510 0.004 0.000 2.027 352 c HN 0.840 nan 8.230 nan 0.000 0.496 353 K N 0.000 120.409 120.400 0.014 0.000 2.780 353 K HA 0.000 4.331 4.320 0.018 0.000 0.191 353 K CA 0.000 nan 56.287 nan 0.000 0.838 353 K CB 0.000 nan 32.500 nan 0.000 1.064 353 K HN 0.000 nan 8.250 nan 0.000 0.543