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 1bsu_1_A DATA FIRST_RESID 2 DATA SEQUENCE SLRSDLINAL YDENQKYDVC GIISAEGKIY PLGSDTKVLS TIFELFSRPI DATA SEQUENCE INKIAEKHGY IVEEPKQQNH YPDFTLYKPS EPNKKIAIDI KTTYTNKENE DATA SEQUENCE KIKFTLGGYT SFIRNNTKNI VYPFDQYIAH WIIGYVYTRV XXXXXXXKTY DATA SEQUENCE NINELNEIPK PYKGVKVFLQ DKWVIAGDLA GSGNTTNIGS IHAHYKDFVE DATA SEQUENCE GKGIFDSEDE FLDYWRNYER TSQLRNDKYN NISEYRNWIY RGR 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.599 174.600 -0.001 0.000 1.055 2 S CA 0.000 58.257 58.200 0.095 0.000 1.107 2 S CB 0.000 63.224 63.200 0.041 0.000 0.593 3 L N 1.652 122.763 121.223 -0.186 0.000 2.005 3 L HA 0.244 4.594 4.340 0.016 0.000 0.207 3 L C 2.732 179.477 176.870 -0.207 0.000 1.072 3 L CA 2.415 56.960 54.840 -0.491 0.000 0.744 3 L CB -0.967 40.878 42.059 -0.356 0.000 0.895 3 L HN 0.904 nan 8.230 nan 0.000 0.433 4 R N -0.478 119.941 120.500 -0.135 0.000 2.103 4 R HA -0.192 4.157 4.340 0.016 0.000 0.242 4 R C 2.321 178.459 176.300 -0.271 0.000 1.142 4 R CA 2.069 57.951 56.100 -0.363 0.000 0.960 4 R CB -0.410 29.607 30.300 -0.472 0.000 0.858 4 R HN 0.704 nan 8.270 nan 0.000 0.439 5 S N 0.041 115.645 115.700 -0.161 0.000 2.371 5 S HA -0.096 4.383 4.470 0.016 0.000 0.224 5 S C 1.452 176.000 174.600 -0.087 0.000 1.029 5 S CA 1.124 59.252 58.200 -0.119 0.000 0.978 5 S CB -0.252 62.906 63.200 -0.071 0.000 0.833 5 S HN 0.318 nan 8.310 nan 0.000 0.466 6 D N 1.660 122.030 120.400 -0.051 0.000 2.097 6 D HA 0.006 4.656 4.640 0.016 0.000 0.195 6 D C 1.930 178.207 176.300 -0.039 0.000 0.989 6 D CA 0.755 54.753 54.000 -0.003 0.000 0.827 6 D CB -0.590 40.272 40.800 0.104 0.000 0.966 6 D HN 0.245 nan 8.370 nan 0.000 0.456 7 L N 0.975 122.147 121.223 -0.085 0.000 1.990 7 L HA -0.186 4.163 4.340 0.016 0.000 0.213 7 L C 2.374 179.190 176.870 -0.090 0.000 1.072 7 L CA 1.355 56.140 54.840 -0.091 0.000 0.755 7 L CB -0.381 41.615 42.059 -0.105 0.000 0.889 7 L HN 0.050 nan 8.230 nan 0.000 0.432 8 I N -0.795 119.703 120.570 -0.120 0.000 2.208 8 I HA -0.327 3.852 4.170 0.016 0.000 0.245 8 I C 2.088 178.187 176.117 -0.030 0.000 1.097 8 I CA 1.299 62.542 61.300 -0.095 0.000 1.363 8 I CB -0.599 37.321 38.000 -0.135 0.000 1.051 8 I HN 0.361 nan 8.210 nan 0.000 0.413 9 N N 1.238 119.912 118.700 -0.044 0.000 2.084 9 N HA -0.129 4.620 4.740 0.016 0.000 0.190 9 N C 1.914 177.446 175.510 0.036 0.000 1.030 9 N CA 1.729 54.772 53.050 -0.011 0.000 0.849 9 N CB -0.474 37.996 38.487 -0.028 0.000 1.012 9 N HN 0.359 nan 8.380 nan 0.000 0.423 10 A N 0.777 123.602 122.820 0.008 0.000 1.933 10 A HA -0.054 4.275 4.320 0.016 0.000 0.218 10 A C 2.336 179.920 177.584 0.000 0.000 1.175 10 A CA 0.956 52.996 52.037 0.005 0.000 0.628 10 A CB -0.712 18.279 19.000 -0.014 0.000 0.814 10 A HN 0.226 nan 8.150 nan 0.000 0.444 11 L N -2.479 118.738 121.223 -0.011 0.000 2.027 11 L HA -0.169 4.181 4.340 0.016 0.000 0.206 11 L C 2.581 179.479 176.870 0.046 0.000 1.074 11 L CA 1.758 56.582 54.840 -0.027 0.000 0.745 11 L CB -0.609 41.406 42.059 -0.074 0.000 0.898 11 L HN 0.567 nan 8.230 nan 0.000 0.433 12 Y N 0.794 121.069 120.300 -0.041 0.000 2.274 12 Y HA -0.308 4.251 4.550 0.016 0.000 0.290 12 Y C 2.239 178.140 175.900 0.002 0.000 1.145 12 Y CA 1.897 59.991 58.100 -0.010 0.000 1.203 12 Y CB -0.072 38.380 38.460 -0.012 0.000 0.984 12 Y HN 0.268 nan 8.280 nan 0.000 0.533 13 D N -0.282 120.223 120.400 0.174 0.000 2.077 13 D HA -0.179 4.471 4.640 0.016 0.000 0.197 13 D C 2.035 178.332 176.300 -0.004 0.000 0.983 13 D CA 1.782 55.833 54.000 0.085 0.000 0.841 13 D CB -0.213 40.623 40.800 0.060 0.000 0.992 13 D HN 0.343 nan 8.370 nan 0.000 0.450 14 E N 0.150 120.358 120.200 0.014 0.000 2.130 14 E HA -0.224 4.135 4.350 0.016 0.000 0.196 14 E C 2.037 178.776 176.600 0.231 0.000 0.998 14 E CA 0.578 57.021 56.400 0.071 0.000 0.806 14 E CB -0.321 29.443 29.700 0.106 0.000 0.738 14 E HN 0.426 nan 8.360 nan 0.000 0.459 15 N N 0.120 118.951 118.700 0.217 0.000 2.094 15 N HA -0.241 4.508 4.740 0.016 0.000 0.191 15 N C 2.139 177.689 175.510 0.066 0.000 1.023 15 N CA 1.985 55.189 53.050 0.256 0.000 0.857 15 N CB 0.057 38.598 38.487 0.090 0.000 1.013 15 N HN 0.239 nan 8.380 nan 0.000 0.426 16 Q N 0.341 120.103 119.800 -0.063 0.000 2.187 16 Q HA -0.013 4.337 4.340 0.016 0.000 0.199 16 Q C 2.159 178.108 176.000 -0.085 0.000 0.957 16 Q CA 1.698 57.447 55.803 -0.090 0.000 0.857 16 Q CB -0.976 27.684 28.738 -0.129 0.000 0.929 16 Q HN 0.657 nan 8.270 nan 0.000 0.453 17 K N -0.813 119.477 120.400 -0.183 0.000 2.418 17 K HA 0.299 4.629 4.320 0.016 0.000 0.195 17 K C -0.123 176.237 176.600 -0.399 0.000 1.035 17 K CA 0.674 56.731 56.287 -0.384 0.000 1.003 17 K CB 0.038 32.139 32.500 -0.666 0.000 0.793 17 K HN 0.657 nan 8.250 nan 0.000 0.494 18 Y N -1.318 119.052 120.300 0.116 0.000 2.492 18 Y HA 0.499 5.058 4.550 0.015 0.000 0.346 18 Y C -0.334 175.578 175.900 0.021 0.000 0.997 18 Y CA -1.635 56.524 58.100 0.099 0.000 1.025 18 Y CB 1.620 40.206 38.460 0.209 0.000 1.263 18 Y HN 0.127 nan 8.280 nan 0.000 0.454 19 D N 1.296 121.801 120.400 0.176 0.000 2.473 19 D HA 0.600 5.250 4.640 0.016 0.000 0.253 19 D C -0.918 175.400 176.300 0.030 0.000 1.233 19 D CA -0.590 53.470 54.000 0.100 0.000 0.908 19 D CB 1.352 42.213 40.800 0.102 0.000 1.170 19 D HN 0.419 nan 8.370 nan 0.000 0.558 20 V N 0.939 120.824 119.914 -0.048 0.000 2.655 20 V HA 0.234 4.363 4.120 0.016 0.000 0.300 20 V C 1.762 177.834 176.094 -0.037 0.000 1.044 20 V CA 0.340 62.589 62.300 -0.085 0.000 1.095 20 V CB 0.883 32.599 31.823 -0.178 0.000 0.952 20 V HN 1.107 nan 8.190 nan 0.000 0.485 21 C N 1.650 120.906 119.300 -0.074 0.000 3.724 21 C HA 0.770 5.240 4.460 0.016 0.000 0.327 21 C C 0.731 175.654 174.990 -0.111 0.000 1.490 21 C CA 0.088 59.038 59.018 -0.113 0.000 1.825 21 C CB -0.717 26.939 27.740 -0.140 0.000 2.613 21 C HN 1.162 nan 8.230 nan 0.000 0.692 22 G N 1.149 109.906 108.800 -0.072 0.000 2.320 22 G HA2 0.492 4.461 3.960 0.016 0.000 0.296 22 G HA3 0.492 4.461 3.960 0.016 0.000 0.296 22 G C -1.531 173.369 174.900 0.000 0.000 1.306 22 G CA -0.216 44.865 45.100 -0.032 0.000 0.836 22 G HN 0.909 nan 8.290 nan 0.000 0.517 23 I N -1.588 119.017 120.570 0.059 0.000 2.607 23 I HA 0.900 5.079 4.170 0.016 0.000 0.305 23 I C -0.522 175.678 176.117 0.137 0.000 0.995 23 I CA -1.225 60.111 61.300 0.061 0.000 1.148 23 I CB 2.152 40.165 38.000 0.021 0.000 1.323 23 I HN 0.631 nan 8.210 nan 0.000 0.461 24 I N 3.190 123.822 120.570 0.102 0.000 2.730 24 I HA 0.476 4.655 4.170 0.016 0.000 0.298 24 I C -0.252 175.936 176.117 0.119 0.000 1.089 24 I CA -0.448 60.926 61.300 0.123 0.000 1.041 24 I CB 2.388 40.423 38.000 0.057 0.000 1.235 24 I HN 0.958 nan 8.210 nan 0.000 0.423 25 S N 4.938 120.728 115.700 0.150 0.000 2.578 25 S HA 0.518 4.998 4.470 0.016 0.000 0.283 25 S C 0.906 175.546 174.600 0.066 0.000 1.195 25 S CA -0.085 58.186 58.200 0.118 0.000 1.050 25 S CB 1.816 65.122 63.200 0.175 0.000 1.012 25 S HN 0.809 nan 8.310 nan 0.000 0.511 26 A N 1.336 124.184 122.820 0.046 0.000 2.131 26 A HA 0.113 4.442 4.320 0.016 0.000 0.220 26 A C 1.956 179.557 177.584 0.028 0.000 1.158 26 A CA 1.655 53.711 52.037 0.030 0.000 0.665 26 A CB -1.492 17.521 19.000 0.022 0.000 0.795 26 A HN 1.238 nan 8.150 nan 0.000 0.460 27 E N -1.067 119.155 120.200 0.036 0.000 2.403 27 E HA 0.369 4.729 4.350 0.016 0.000 0.187 27 E C 1.470 178.083 176.600 0.023 0.000 1.073 27 E CA 0.846 57.263 56.400 0.028 0.000 0.888 27 E CB -1.568 28.152 29.700 0.033 0.000 1.035 27 E HN 1.840 nan 8.360 nan 0.000 0.471 28 G N -1.365 107.451 108.800 0.026 0.000 2.189 28 G HA2 -0.102 3.867 3.960 0.016 0.000 0.267 28 G HA3 -0.102 3.867 3.960 0.016 0.000 0.267 28 G C 0.770 175.672 174.900 0.003 0.000 0.975 28 G CA 1.166 46.275 45.100 0.015 0.000 0.644 28 G HN 1.442 nan 8.290 nan 0.000 0.537 29 K N 0.031 120.433 120.400 0.002 0.000 2.205 29 K HA 0.809 5.139 4.320 0.016 0.000 0.279 29 K C 0.097 176.642 176.600 -0.092 0.000 1.027 29 K CA 0.018 56.253 56.287 -0.087 0.000 0.932 29 K CB 0.825 33.235 32.500 -0.150 0.000 1.032 29 K HN 0.668 nan 8.250 nan 0.000 0.466 30 I N 1.902 122.374 120.570 -0.165 0.000 2.441 30 I HA 0.449 4.629 4.170 0.016 0.000 0.295 30 I C -1.061 174.953 176.117 -0.171 0.000 0.994 30 I CA -1.175 60.091 61.300 -0.057 0.000 1.144 30 I CB 1.646 39.649 38.000 0.005 0.000 1.314 30 I HN 0.652 nan 8.210 nan 0.000 0.445 31 Y N 5.524 125.851 120.300 0.045 0.000 2.364 31 Y HA 0.483 5.046 4.550 0.020 0.000 0.340 31 Y C -2.361 173.548 175.900 0.016 0.000 0.975 31 Y CA -2.750 55.379 58.100 0.048 0.000 1.089 31 Y CB 1.043 39.512 38.460 0.015 0.000 1.192 31 Y HN 0.338 nan 8.280 nan 0.000 0.454 32 P HA 0.193 nan 4.420 nan 0.000 0.273 32 P C -0.706 176.606 177.300 0.021 0.000 1.250 32 P CA -0.266 62.861 63.100 0.044 0.000 0.793 32 P CB 0.766 32.500 31.700 0.058 0.000 1.011 33 L N -0.134 121.065 121.223 -0.041 0.000 2.358 33 L HA 0.677 5.027 4.340 0.016 0.000 0.268 33 L C 1.048 177.876 176.870 -0.071 0.000 1.032 33 L CA -0.711 54.090 54.840 -0.066 0.000 0.805 33 L CB 0.937 42.935 42.059 -0.102 0.000 1.253 33 L HN 0.379 nan 8.230 nan 0.000 0.452 34 G N -0.969 107.781 108.800 -0.085 0.000 2.410 34 G HA2 0.493 4.463 3.960 0.016 0.000 0.330 34 G HA3 0.493 4.463 3.960 0.016 0.000 0.330 34 G C -0.036 174.799 174.900 -0.108 0.000 1.142 34 G CA -0.121 44.932 45.100 -0.079 0.000 0.902 34 G HN 0.765 nan 8.290 nan 0.000 0.491 35 S N 0.961 116.611 115.700 -0.084 0.000 3.149 35 S HA 0.403 4.882 4.470 0.016 0.000 0.228 35 S C 0.390 174.946 174.600 -0.074 0.000 1.393 35 S CA -0.573 57.579 58.200 -0.081 0.000 1.224 35 S CB -0.499 62.689 63.200 -0.020 0.000 1.112 35 S HN 0.683 nan 8.310 nan 0.000 0.502 36 D N -1.156 119.178 120.400 -0.109 0.000 2.490 36 D HA 0.287 4.936 4.640 0.016 0.000 0.232 36 D C 0.093 176.358 176.300 -0.057 0.000 1.053 36 D CA -0.466 53.497 54.000 -0.062 0.000 0.914 36 D CB 0.949 41.715 40.800 -0.056 0.000 1.431 36 D HN -0.044 nan 8.370 nan 0.000 0.483 37 T N -0.084 114.515 114.554 0.075 0.000 2.867 37 T HA -0.106 4.254 4.350 0.016 0.000 0.268 37 T C 2.156 176.869 174.700 0.023 0.000 1.057 37 T CA 2.143 64.322 62.100 0.132 0.000 1.136 37 T CB -0.324 68.716 68.868 0.285 0.000 0.874 37 T HN 0.663 nan 8.240 nan 0.000 0.466 38 K N 1.174 121.578 120.400 0.007 0.000 2.152 38 K HA -0.027 4.303 4.320 0.016 0.000 0.206 38 K C 2.448 179.009 176.600 -0.065 0.000 1.048 38 K CA 1.480 57.760 56.287 -0.012 0.000 0.933 38 K CB -1.357 31.137 32.500 -0.011 0.000 0.721 38 K HN 0.352 nan 8.250 nan 0.000 0.447 39 V N 0.688 120.536 119.914 -0.110 0.000 2.302 39 V HA -0.090 4.040 4.120 0.016 0.000 0.243 39 V C 2.516 178.435 176.094 -0.291 0.000 1.036 39 V CA 1.382 63.579 62.300 -0.171 0.000 1.020 39 V CB -0.232 31.494 31.823 -0.162 0.000 0.657 39 V HN 0.501 nan 8.190 nan 0.000 0.453 40 L N 0.794 121.775 121.223 -0.403 0.000 2.083 40 L HA -0.163 4.187 4.340 0.016 0.000 0.209 40 L C 2.736 179.224 176.870 -0.637 0.000 1.083 40 L CA 1.827 56.215 54.840 -0.753 0.000 0.752 40 L CB -0.711 40.748 42.059 -1.001 0.000 0.899 40 L HN 0.532 nan 8.230 nan 0.000 0.433 41 S N -1.648 113.936 115.700 -0.192 0.000 2.383 41 S HA -0.204 4.276 4.470 0.016 0.000 0.229 41 S C 1.940 176.510 174.600 -0.049 0.000 1.030 41 S CA 1.741 59.943 58.200 0.003 0.000 1.002 41 S CB -0.891 62.365 63.200 0.093 0.000 0.829 41 S HN 0.363 nan 8.310 nan 0.000 0.467 42 T N 2.966 117.453 114.554 -0.111 0.000 2.708 42 T HA 0.047 4.406 4.350 0.016 0.000 0.266 42 T C 1.752 176.386 174.700 -0.109 0.000 1.037 42 T CA 1.331 63.382 62.100 -0.083 0.000 1.146 42 T CB -0.359 68.454 68.868 -0.092 0.000 0.865 42 T HN 0.258 nan 8.240 nan 0.000 0.435 43 I N 0.955 121.368 120.570 -0.261 0.000 2.142 43 I HA -0.088 4.091 4.170 0.016 0.000 0.240 43 I C 2.141 178.180 176.117 -0.129 0.000 1.078 43 I CA 1.383 62.510 61.300 -0.287 0.000 1.343 43 I CB -1.445 36.225 38.000 -0.548 0.000 1.046 43 I HN 0.179 nan 8.210 nan 0.000 0.405 44 F N 1.543 121.378 119.950 -0.193 0.000 2.202 44 F HA -0.197 4.343 4.527 0.022 0.000 0.301 44 F C 2.565 178.320 175.800 -0.076 0.000 1.082 44 F CA 1.351 59.159 58.000 -0.320 0.000 1.313 44 F CB -1.158 37.365 39.000 -0.795 0.000 1.024 44 F HN 0.384 nan 8.300 nan 0.000 0.495 45 E N -0.132 120.185 120.200 0.193 0.000 2.216 45 E HA -0.090 4.270 4.350 0.016 0.000 0.192 45 E C 2.000 178.744 176.600 0.240 0.000 0.988 45 E CA 0.737 57.286 56.400 0.250 0.000 0.834 45 E CB -0.642 29.174 29.700 0.194 0.000 0.772 45 E HN 0.389 nan 8.360 nan 0.000 0.479 46 L N -0.027 121.301 121.223 0.175 0.000 2.109 46 L HA -0.028 4.322 4.340 0.016 0.000 0.207 46 L C 2.324 179.314 176.870 0.201 0.000 1.086 46 L CA 0.810 55.745 54.840 0.157 0.000 0.760 46 L CB -0.304 41.812 42.059 0.094 0.000 0.910 46 L HN 0.174 nan 8.230 nan 0.000 0.437 47 F N 0.029 120.017 119.950 0.062 0.000 2.451 47 F HA -0.110 4.423 4.527 0.011 0.000 0.299 47 F C 2.211 178.071 175.800 0.099 0.000 1.101 47 F CA 1.012 59.054 58.000 0.070 0.000 1.436 47 F CB -0.046 39.005 39.000 0.085 0.000 1.074 47 F HN -0.077 nan 8.300 nan 0.000 0.553 48 S N -0.167 115.543 115.700 0.018 0.000 2.483 48 S HA 0.072 4.551 4.470 0.016 0.000 0.221 48 S C 1.829 176.353 174.600 -0.126 0.000 1.030 48 S CA -0.067 58.090 58.200 -0.073 0.000 0.925 48 S CB 0.008 63.287 63.200 0.132 0.000 0.795 48 S HN 0.319 nan 8.310 nan 0.000 0.511 49 R N 1.700 122.198 120.500 -0.002 0.000 2.112 49 R HA -0.131 4.219 4.340 0.016 0.000 0.242 49 R C -0.792 175.433 176.300 -0.124 0.000 1.137 49 R CA 1.919 57.989 56.100 -0.051 0.000 0.944 49 R CB -1.885 28.522 30.300 0.179 0.000 0.857 49 R HN 0.335 nan 8.270 nan 0.000 0.435 50 P HA -0.140 nan 4.420 nan 0.000 0.215 50 P C 1.230 178.473 177.300 -0.096 0.000 1.153 50 P CA 1.307 64.368 63.100 -0.064 0.000 0.853 50 P CB -0.072 31.603 31.700 -0.041 0.000 0.788 51 I N -1.305 119.182 120.570 -0.139 0.000 2.179 51 I HA -0.226 3.954 4.170 0.016 0.000 0.242 51 I C 2.325 178.356 176.117 -0.143 0.000 1.088 51 I CA 1.529 62.749 61.300 -0.133 0.000 1.357 51 I CB -0.744 37.149 38.000 -0.178 0.000 1.051 51 I HN -0.123 nan 8.210 nan 0.000 0.409 52 I N 0.957 121.391 120.570 -0.228 0.000 2.226 52 I HA -0.303 3.877 4.170 0.016 0.000 0.245 52 I C 2.341 178.334 176.117 -0.206 0.000 1.100 52 I CA 1.778 62.911 61.300 -0.278 0.000 1.374 52 I CB -0.538 37.114 38.000 -0.580 0.000 1.057 52 I HN 0.326 nan 8.210 nan 0.000 0.413 53 N N 1.008 119.597 118.700 -0.184 0.000 2.188 53 N HA -0.184 4.565 4.740 0.016 0.000 0.184 53 N C 2.011 177.498 175.510 -0.039 0.000 1.018 53 N CA 2.020 55.015 53.050 -0.092 0.000 0.858 53 N CB -0.075 38.377 38.487 -0.057 0.000 0.989 53 N HN 0.215 nan 8.380 nan 0.000 0.426 54 K N 1.006 121.384 120.400 -0.037 0.000 1.985 54 K HA -0.034 4.296 4.320 0.016 0.000 0.210 54 K C 1.875 178.491 176.600 0.026 0.000 1.047 54 K CA 1.544 57.829 56.287 -0.004 0.000 0.932 54 K CB -1.341 31.156 32.500 -0.005 0.000 0.716 54 K HN 0.179 nan 8.250 nan 0.000 0.439 55 I N 1.381 121.963 120.570 0.019 0.000 2.335 55 I HA -0.191 3.989 4.170 0.016 0.000 0.251 55 I C 2.814 179.012 176.117 0.134 0.000 1.129 55 I CA 1.531 62.877 61.300 0.077 0.000 1.402 55 I CB -1.434 36.572 38.000 0.011 0.000 1.069 55 I HN 0.458 nan 8.210 nan 0.000 0.424 56 A N 0.815 123.662 122.820 0.044 0.000 1.873 56 A HA -0.169 4.161 4.320 0.016 0.000 0.215 56 A C 2.532 180.212 177.584 0.160 0.000 1.186 56 A CA 2.101 54.179 52.037 0.069 0.000 0.616 56 A CB -1.003 17.992 19.000 -0.007 0.000 0.823 56 A HN 0.433 nan 8.150 nan 0.000 0.442 57 E N 0.332 120.586 120.200 0.090 0.000 2.085 57 E HA -0.275 4.084 4.350 0.016 0.000 0.194 57 E C 2.038 178.686 176.600 0.080 0.000 0.994 57 E CA 1.921 58.361 56.400 0.066 0.000 0.801 57 E CB -0.775 28.943 29.700 0.030 0.000 0.743 57 E HN 0.694 nan 8.360 nan 0.000 0.453 58 K N -0.651 119.809 120.400 0.099 0.000 2.160 58 K HA -0.202 4.128 4.320 0.016 0.000 0.206 58 K C 1.215 177.793 176.600 -0.036 0.000 1.047 58 K CA 1.704 58.013 56.287 0.036 0.000 0.930 58 K CB -0.256 32.284 32.500 0.066 0.000 0.720 58 K HN 0.685 nan 8.250 nan 0.000 0.450 59 H N -1.501 117.626 119.070 0.094 0.000 2.487 59 H HA 0.125 4.691 4.556 0.017 0.000 0.290 59 H C 0.780 176.154 175.328 0.077 0.000 1.081 59 H CA 0.322 56.451 56.048 0.135 0.000 1.116 59 H CB 0.893 30.815 29.762 0.267 0.000 1.560 59 H HN 0.501 nan 8.280 nan 0.000 0.548 60 G N 0.998 109.854 108.800 0.093 0.000 2.175 60 G HA2 -0.331 3.638 3.960 0.016 0.000 0.265 60 G HA3 -0.331 3.638 3.960 0.016 0.000 0.265 60 G C -0.219 174.620 174.900 -0.101 0.000 0.979 60 G CA 0.121 45.200 45.100 -0.035 0.000 0.663 60 G HN 0.400 nan 8.290 nan 0.000 0.533 61 Y N 0.035 120.314 120.300 -0.035 0.000 2.299 61 Y HA 0.595 5.155 4.550 0.017 0.000 0.326 61 Y C 1.443 177.238 175.900 -0.174 0.000 1.164 61 Y CA -0.611 57.422 58.100 -0.112 0.000 1.234 61 Y CB 0.682 39.099 38.460 -0.072 0.000 1.219 61 Y HN 0.159 nan 8.280 nan 0.000 0.497 62 I N 2.828 123.292 120.570 -0.178 0.000 2.577 62 I HA 0.402 4.581 4.170 0.016 0.000 0.300 62 I C -0.782 175.252 176.117 -0.139 0.000 0.990 62 I CA -0.914 60.225 61.300 -0.268 0.000 1.283 62 I CB 1.133 38.747 38.000 -0.643 0.000 1.411 62 I HN 0.164 nan 8.210 nan 0.000 0.515 63 V N 4.063 123.967 119.914 -0.018 0.000 2.588 63 V HA 0.413 4.542 4.120 0.016 0.000 0.304 63 V C -0.483 175.715 176.094 0.174 0.000 1.042 63 V CA -0.635 61.724 62.300 0.099 0.000 0.877 63 V CB 1.807 33.683 31.823 0.088 0.000 0.996 63 V HN 0.721 nan 8.190 nan 0.000 0.425 64 E N 2.897 123.253 120.200 0.259 0.000 2.272 64 E HA 0.555 4.915 4.350 0.016 0.000 0.269 64 E C -1.214 175.505 176.600 0.200 0.000 0.877 64 E CA -0.741 55.808 56.400 0.248 0.000 0.755 64 E CB 2.909 32.812 29.700 0.338 0.000 1.192 64 E HN 0.718 nan 8.360 nan 0.000 0.422 65 E N 2.114 122.383 120.200 0.114 0.000 2.235 65 E HA 0.393 4.752 4.350 0.016 0.000 0.265 65 E C -2.404 174.186 176.600 -0.017 0.000 0.940 65 E CA -2.192 54.202 56.400 -0.011 0.000 0.819 65 E CB 1.031 30.710 29.700 -0.035 0.000 1.206 65 E HN 0.192 nan 8.360 nan 0.000 0.409 66 P HA 0.001 nan 4.420 nan 0.000 0.267 66 P C 0.150 177.423 177.300 -0.045 0.000 1.200 66 P CA 0.253 63.338 63.100 -0.025 0.000 0.772 66 P CB 0.548 32.243 31.700 -0.010 0.000 0.855 67 K N 0.125 120.488 120.400 -0.061 0.000 2.202 67 K HA 0.249 4.578 4.320 0.016 0.000 0.201 67 K C 1.334 177.860 176.600 -0.124 0.000 1.051 67 K CA 1.488 57.731 56.287 -0.073 0.000 0.977 67 K CB -1.089 31.374 32.500 -0.061 0.000 0.792 67 K HN 0.695 nan 8.250 nan 0.000 0.469 68 Q N 0.815 120.474 119.800 -0.234 0.000 2.222 68 Q HA 0.395 4.744 4.340 0.016 0.000 0.252 68 Q C 0.925 176.785 176.000 -0.232 0.000 0.926 68 Q CA -0.190 55.418 55.803 -0.325 0.000 0.899 68 Q CB 0.620 28.946 28.738 -0.687 0.000 1.250 68 Q HN 0.626 nan 8.270 nan 0.000 0.441 69 Q N 0.554 120.270 119.800 -0.139 0.000 2.369 69 Q HA -0.071 4.279 4.340 0.016 0.000 0.206 69 Q C 0.084 176.081 176.000 -0.006 0.000 0.963 69 Q CA 1.144 56.911 55.803 -0.061 0.000 0.894 69 Q CB 0.367 29.081 28.738 -0.040 0.000 0.965 69 Q HN 0.886 nan 8.270 nan 0.000 0.475 70 N N 0.072 118.781 118.700 0.015 0.000 2.699 70 N HA 0.100 4.850 4.740 0.016 0.000 0.317 70 N C -1.085 174.640 175.510 0.358 0.000 1.661 70 N CA -0.121 53.011 53.050 0.137 0.000 0.979 70 N CB 0.480 39.033 38.487 0.110 0.000 1.329 70 N HN 0.037 nan 8.380 nan 0.000 0.497 71 H N 0.375 119.482 119.070 0.061 0.000 2.679 71 H HA 0.396 4.960 4.556 0.013 0.000 0.367 71 H C -1.353 174.045 175.328 0.116 0.000 1.162 71 H CA -0.820 55.282 56.048 0.091 0.000 1.181 71 H CB 1.503 31.290 29.762 0.043 0.000 1.693 71 H HN 0.305 nan 8.280 nan 0.000 0.538 72 Y N 3.638 123.955 120.300 0.028 0.000 2.487 72 Y HA 0.575 5.130 4.550 0.008 0.000 0.337 72 Y C -2.957 172.851 175.900 -0.154 0.000 1.076 72 Y CA -2.324 55.713 58.100 -0.105 0.000 1.115 72 Y CB 1.943 40.252 38.460 -0.252 0.000 1.235 72 Y HN 0.432 nan 8.280 nan 0.000 0.468 73 P HA 0.230 nan 4.420 nan 0.000 0.288 73 P C -0.645 176.413 177.300 -0.404 0.000 1.297 73 P CA -0.238 62.292 63.100 -0.950 0.000 0.864 73 P CB 1.877 32.745 31.700 -1.387 0.000 1.237 74 D N -0.610 119.568 120.400 -0.371 0.000 2.149 74 D HA -0.058 4.592 4.640 0.016 0.000 0.198 74 D C 0.101 175.872 176.300 -0.882 0.000 0.990 74 D CA 1.943 55.601 54.000 -0.571 0.000 0.839 74 D CB -0.305 40.150 40.800 -0.575 0.000 0.948 74 D HN 0.334 nan 8.370 nan 0.000 0.460 75 F N -0.366 119.538 119.950 -0.077 0.000 2.562 75 F HA 0.307 4.847 4.527 0.022 0.000 0.319 75 F C -0.043 175.736 175.800 -0.036 0.000 1.154 75 F CA -0.826 57.155 58.000 -0.031 0.000 0.931 75 F CB 2.007 40.993 39.000 -0.022 0.000 1.198 75 F HN -0.500 nan 8.300 nan 0.000 0.444 76 T N 4.895 119.590 114.554 0.235 0.000 2.758 76 T HA 0.663 5.022 4.350 0.016 0.000 0.285 76 T C -0.723 174.134 174.700 0.261 0.000 0.981 76 T CA -0.400 61.864 62.100 0.274 0.000 0.965 76 T CB 0.718 69.838 68.868 0.421 0.000 0.927 76 T HN 0.176 nan 8.240 nan 0.000 0.448 77 L N 4.900 126.209 121.223 0.144 0.000 2.341 77 L HA 0.697 5.047 4.340 0.016 0.000 0.278 77 L C -0.803 176.241 176.870 0.290 0.000 1.005 77 L CA -0.770 54.131 54.840 0.101 0.000 0.818 77 L CB 1.033 42.963 42.059 -0.216 0.000 1.259 77 L HN 0.740 nan 8.230 nan 0.000 0.418 78 Y N 0.236 120.692 120.300 0.260 0.000 2.565 78 Y HA 0.579 5.138 4.550 0.014 0.000 0.330 78 Y C -1.400 174.534 175.900 0.057 0.000 1.150 78 Y CA -1.529 56.697 58.100 0.210 0.000 1.055 78 Y CB 1.077 39.496 38.460 -0.068 0.000 1.337 78 Y HN 0.413 nan 8.280 nan 0.000 0.457 79 K N 4.076 124.358 120.400 -0.197 0.000 2.205 79 K HA 0.265 4.594 4.320 0.016 0.000 0.279 79 K C -2.194 174.346 176.600 -0.099 0.000 1.027 79 K CA -1.769 54.306 56.287 -0.352 0.000 0.932 79 K CB 1.565 33.789 32.500 -0.459 0.000 1.032 79 K HN 0.478 nan 8.250 nan 0.000 0.466 80 P HA -0.158 nan 4.420 nan 0.000 0.228 80 P C 0.760 178.068 177.300 0.014 0.000 1.151 80 P CA 1.118 64.234 63.100 0.026 0.000 0.770 80 P CB 0.201 31.887 31.700 -0.024 0.000 0.786 81 S N -0.825 114.852 115.700 -0.038 0.000 2.478 81 S HA 0.023 4.502 4.470 0.016 0.000 0.222 81 S C 0.685 175.262 174.600 -0.037 0.000 1.008 81 S CA 0.089 58.264 58.200 -0.041 0.000 0.928 81 S CB -0.452 62.710 63.200 -0.064 0.000 0.781 81 S HN 0.212 nan 8.310 nan 0.000 0.518 82 E N 1.892 122.071 120.200 -0.035 0.000 3.132 82 E HA 0.245 4.605 4.350 0.016 0.000 0.241 82 E C -2.411 174.173 176.600 -0.027 0.000 1.196 82 E CA -1.588 54.788 56.400 -0.039 0.000 0.869 82 E CB 1.558 31.228 29.700 -0.049 0.000 1.387 82 E HN 0.275 nan 8.360 nan 0.000 0.393 83 P HA -0.057 nan 4.420 nan 0.000 0.245 83 P C 0.432 177.550 177.300 -0.304 0.000 1.212 83 P CA 0.582 63.565 63.100 -0.195 0.000 0.774 83 P CB 0.099 31.659 31.700 -0.234 0.000 0.999 84 N N -0.372 118.213 118.700 -0.192 0.000 2.251 84 N HA 0.246 4.996 4.740 0.016 0.000 0.217 84 N C 1.151 176.563 175.510 -0.162 0.000 1.124 84 N CA 0.335 53.272 53.050 -0.189 0.000 0.843 84 N CB -0.523 37.892 38.487 -0.121 0.000 1.024 84 N HN 0.272 nan 8.380 nan 0.000 0.501 85 K N 0.899 121.210 120.400 -0.149 0.000 3.278 85 K HA 0.308 4.638 4.320 0.016 0.000 0.200 85 K C 0.025 176.564 176.600 -0.102 0.000 1.107 85 K CA -0.537 55.689 56.287 -0.102 0.000 0.923 85 K CB -0.736 31.741 32.500 -0.040 0.000 0.787 85 K HN 0.525 nan 8.250 nan 0.000 0.481 86 K N 0.163 120.425 120.400 -0.230 0.000 2.319 86 K HA 0.457 4.787 4.320 0.016 0.000 0.265 86 K C -0.150 176.355 176.600 -0.160 0.000 1.000 86 K CA -0.066 56.077 56.287 -0.241 0.000 0.943 86 K CB 0.736 32.840 32.500 -0.660 0.000 0.950 86 K HN 0.418 nan 8.250 nan 0.000 0.485 87 I N 1.286 121.779 120.570 -0.129 0.000 2.474 87 I HA 0.345 4.524 4.170 0.016 0.000 0.294 87 I C -0.451 175.556 176.117 -0.182 0.000 1.005 87 I CA -0.866 60.229 61.300 -0.342 0.000 1.113 87 I CB 2.001 39.582 38.000 -0.699 0.000 1.289 87 I HN 0.576 nan 8.210 nan 0.000 0.436 88 A N 7.565 130.184 122.820 -0.335 0.000 2.331 88 A HA 0.849 5.179 4.320 0.016 0.000 0.320 88 A C -0.747 176.680 177.584 -0.262 0.000 1.138 88 A CA -0.459 51.387 52.037 -0.317 0.000 0.790 88 A CB 0.779 19.440 19.000 -0.566 0.000 1.206 88 A HN 0.658 nan 8.150 nan 0.000 0.470 89 I N 1.776 122.273 120.570 -0.122 0.000 2.436 89 I HA 0.389 4.568 4.170 0.016 0.000 0.289 89 I C -1.128 175.033 176.117 0.074 0.000 1.010 89 I CA -0.435 60.905 61.300 0.067 0.000 1.098 89 I CB 2.243 40.345 38.000 0.170 0.000 1.266 89 I HN 0.668 nan 8.210 nan 0.000 0.434 90 D N 5.680 126.145 120.400 0.107 0.000 2.738 90 D HA 0.550 5.199 4.640 0.016 0.000 0.237 90 D C -0.897 175.493 176.300 0.149 0.000 1.123 90 D CA -0.350 53.711 54.000 0.101 0.000 0.856 90 D CB 2.234 43.117 40.800 0.138 0.000 1.552 90 D HN 0.302 nan 8.370 nan 0.000 0.480 91 I N 3.537 124.214 120.570 0.177 0.000 2.325 91 I HA 0.281 4.460 4.170 0.016 0.000 0.291 91 I C -0.040 176.196 176.117 0.199 0.000 1.019 91 I CA -0.505 60.920 61.300 0.208 0.000 1.302 91 I CB 0.667 38.862 38.000 0.324 0.000 1.401 91 I HN 0.014 nan 8.210 nan 0.000 0.485 92 K N 4.826 125.318 120.400 0.153 0.000 2.259 92 K HA 0.667 4.996 4.320 0.016 0.000 0.252 92 K C -0.728 176.108 176.600 0.393 0.000 0.936 92 K CA -0.677 55.746 56.287 0.228 0.000 0.810 92 K CB 2.286 34.865 32.500 0.132 0.000 1.143 92 K HN 0.457 nan 8.250 nan 0.000 0.427 93 T N 0.034 114.877 114.554 0.481 0.000 2.900 93 T HA 0.562 4.921 4.350 0.016 0.000 0.295 93 T C -0.473 174.437 174.700 0.350 0.000 1.044 93 T CA -0.613 61.795 62.100 0.514 0.000 0.995 93 T CB 2.247 71.410 68.868 0.492 0.000 1.072 93 T HN 0.544 nan 8.240 nan 0.000 0.473 94 T N 0.934 115.593 114.554 0.175 0.000 2.762 94 T HA 0.711 5.071 4.350 0.016 0.000 0.301 94 T C -2.022 172.595 174.700 -0.138 0.000 1.299 94 T CA -0.712 61.324 62.100 -0.106 0.000 1.005 94 T CB 1.181 69.673 68.868 -0.626 0.000 1.377 94 T HN 0.658 nan 8.240 nan 0.000 0.504 95 Y N -0.727 119.324 120.300 -0.414 0.000 2.634 95 Y HA 0.859 5.416 4.550 0.010 0.000 0.340 95 Y C -0.555 175.090 175.900 -0.426 0.000 1.058 95 Y CA -0.861 56.774 58.100 -0.776 0.000 1.081 95 Y CB 1.794 39.677 38.460 -0.962 0.000 1.295 95 Y HN 0.663 nan 8.280 nan 0.000 0.487 96 T N 0.468 114.847 114.554 -0.291 0.000 2.916 96 T HA 0.335 4.695 4.350 0.016 0.000 0.305 96 T C -0.596 174.133 174.700 0.048 0.000 1.119 96 T CA -0.740 61.226 62.100 -0.224 0.000 1.008 96 T CB 1.244 70.018 68.868 -0.156 0.000 1.129 96 T HN 0.871 nan 8.240 nan 0.000 0.480 97 N N 1.236 119.972 118.700 0.060 0.000 2.373 97 N HA 0.323 5.072 4.740 0.016 0.000 0.181 97 N C -0.059 175.493 175.510 0.070 0.000 1.082 97 N CA -0.020 53.104 53.050 0.122 0.000 0.885 97 N CB 0.395 38.961 38.487 0.132 0.000 0.977 97 N HN 0.715 nan 8.380 nan 0.000 0.462 98 K N 0.508 120.932 120.400 0.040 0.000 2.571 98 K HA 0.580 4.909 4.320 0.016 0.000 0.252 98 K C -0.744 175.873 176.600 0.029 0.000 0.956 98 K CA -0.362 55.948 56.287 0.037 0.000 0.822 98 K CB -0.366 32.156 32.500 0.036 0.000 1.286 98 K HN 0.168 nan 8.250 nan 0.000 0.439 99 E N 0.016 120.234 120.200 0.029 0.000 2.481 99 E HA 0.408 4.768 4.350 0.016 0.000 0.263 99 E C 1.160 177.785 176.600 0.042 0.000 0.992 99 E CA 1.508 57.922 56.400 0.024 0.000 0.938 99 E CB -0.781 28.929 29.700 0.017 0.000 0.933 99 E HN 2.509 nan 8.360 nan 0.000 0.453 100 N N -1.882 116.858 118.700 0.066 0.000 2.949 100 N HA -0.006 4.743 4.740 0.016 0.000 0.192 100 N C 0.857 176.500 175.510 0.222 0.000 0.979 100 N CA 1.776 54.895 53.050 0.116 0.000 1.027 100 N CB -2.257 36.264 38.487 0.056 0.000 0.992 100 N HN 1.980 nan 8.380 nan 0.000 0.567 101 E N 0.262 120.539 120.200 0.128 0.000 2.392 101 E HA 0.721 5.081 4.350 0.016 0.000 0.256 101 E C 0.621 177.222 176.600 0.001 0.000 1.145 101 E CA 0.684 57.130 56.400 0.076 0.000 0.929 101 E CB -0.113 29.593 29.700 0.009 0.000 0.998 101 E HN 2.019 nan 8.360 nan 0.000 0.442 102 K N 0.631 120.910 120.400 -0.202 0.000 2.382 102 K HA 0.585 4.915 4.320 0.016 0.000 0.275 102 K C 0.391 176.935 176.600 -0.093 0.000 1.009 102 K CA 0.458 56.542 56.287 -0.337 0.000 0.970 102 K CB -0.475 31.610 32.500 -0.691 0.000 0.934 102 K HN 1.169 nan 8.250 nan 0.000 0.479 103 I N -2.406 118.177 120.570 0.021 0.000 3.145 103 I HA 0.796 4.975 4.170 0.016 0.000 0.313 103 I C -0.487 175.729 176.117 0.165 0.000 1.122 103 I CA -1.327 59.967 61.300 -0.011 0.000 0.987 103 I CB 2.724 40.617 38.000 -0.177 0.000 1.236 103 I HN 0.771 nan 8.210 nan 0.000 0.453 104 K N 1.713 122.085 120.400 -0.047 0.000 2.546 104 K HA 0.622 4.952 4.320 0.016 0.000 0.264 104 K C -2.156 174.358 176.600 -0.145 0.000 0.937 104 K CA -0.679 55.681 56.287 0.122 0.000 0.833 104 K CB 2.063 34.656 32.500 0.156 0.000 1.378 104 K HN 0.549 nan 8.250 nan 0.000 0.432 105 F N 0.403 120.438 119.950 0.142 0.000 2.598 105 F HA 0.471 5.002 4.527 0.007 0.000 0.327 105 F C 0.214 176.076 175.800 0.104 0.000 1.057 105 F CA -0.668 57.396 58.000 0.107 0.000 0.957 105 F CB 2.329 41.404 39.000 0.124 0.000 1.278 105 F HN 0.630 nan 8.300 nan 0.000 0.484 106 T N -0.284 114.446 114.554 0.293 0.000 2.829 106 T HA 0.591 4.951 4.350 0.016 0.000 0.282 106 T C -0.143 174.667 174.700 0.183 0.000 0.990 106 T CA -0.665 61.540 62.100 0.174 0.000 1.028 106 T CB 1.044 69.987 68.868 0.124 0.000 0.951 106 T HN 0.567 nan 8.240 nan 0.000 0.460 107 L N 1.844 123.129 121.223 0.104 0.000 3.066 107 L HA 0.530 4.880 4.340 0.016 0.000 0.265 107 L C 1.136 178.049 176.870 0.072 0.000 1.232 107 L CA -0.436 54.464 54.840 0.100 0.000 1.031 107 L CB -0.406 41.700 42.059 0.077 0.000 1.379 107 L HN 1.227 nan 8.230 nan 0.000 0.563 108 G N -0.390 108.437 108.800 0.046 0.000 2.555 108 G HA2 -0.004 3.966 3.960 0.016 0.000 0.686 108 G HA3 -0.004 3.966 3.960 0.016 0.000 0.686 108 G C -0.093 174.737 174.900 -0.116 0.000 1.275 108 G CA -0.696 44.416 45.100 0.021 0.000 0.871 108 G HN 0.267 nan 8.290 nan 0.000 0.603 109 G N -1.033 107.642 108.800 -0.208 0.000 2.544 109 G HA2 0.580 4.549 3.960 0.016 0.000 0.242 109 G HA3 0.580 4.549 3.960 0.016 0.000 0.242 109 G C 0.493 175.142 174.900 -0.419 0.000 1.247 109 G CA 0.638 45.524 45.100 -0.357 0.000 0.840 109 G HN 1.859 nan 8.290 nan 0.000 0.578 110 Y N -1.712 118.406 120.300 -0.302 0.000 2.612 110 Y HA 0.345 4.907 4.550 0.020 0.000 0.250 110 Y C 1.516 177.296 175.900 -0.200 0.000 1.175 110 Y CA 0.048 57.999 58.100 -0.248 0.000 1.205 110 Y CB -0.103 38.360 38.460 0.005 0.000 1.201 110 Y HN 0.470 nan 8.280 nan 0.000 0.532 111 T N -3.380 111.029 114.554 -0.242 0.000 3.043 111 T HA 0.286 4.645 4.350 0.016 0.000 0.272 111 T C 0.892 175.443 174.700 -0.249 0.000 0.990 111 T CA 0.402 62.401 62.100 -0.169 0.000 0.897 111 T CB -0.335 68.432 68.868 -0.168 0.000 1.111 111 T HN 0.317 nan 8.240 nan 0.000 0.529 112 S N 1.978 117.426 115.700 -0.420 0.000 3.798 112 S HA 0.313 4.792 4.470 0.016 0.000 0.185 112 S C 1.443 175.773 174.600 -0.450 0.000 0.882 112 S CA 0.107 58.072 58.200 -0.392 0.000 1.488 112 S CB -1.103 61.877 63.200 -0.367 0.000 0.639 112 S HN 0.317 nan 8.310 nan 0.000 0.687 113 F N 2.599 122.396 119.950 -0.256 0.000 2.236 113 F HA -0.018 4.515 4.527 0.009 0.000 0.302 113 F C 2.089 177.483 175.800 -0.676 0.000 1.073 113 F CA 0.893 58.697 58.000 -0.326 0.000 1.336 113 F CB -1.315 37.550 39.000 -0.224 0.000 1.040 113 F HN 0.399 nan 8.300 nan 0.000 0.507 114 I N -1.102 118.908 120.570 -0.933 0.000 2.761 114 I HA 0.060 4.240 4.170 0.016 0.000 0.261 114 I C 2.160 178.014 176.117 -0.439 0.000 1.198 114 I CA 1.033 61.808 61.300 -0.875 0.000 1.482 114 I CB -0.351 37.265 38.000 -0.640 0.000 1.100 114 I HN 0.022 nan 8.210 nan 0.000 0.445 115 R N 0.544 120.853 120.500 -0.319 0.000 2.254 115 R HA 0.230 4.579 4.340 0.016 0.000 0.193 115 R C 0.200 176.443 176.300 -0.096 0.000 0.929 115 R CA 0.071 56.080 56.100 -0.152 0.000 1.038 115 R CB 0.141 30.378 30.300 -0.104 0.000 1.009 115 R HN 0.300 nan 8.270 nan 0.000 0.512 116 N N 0.820 119.455 118.700 -0.108 0.000 2.576 116 N HA 0.006 4.755 4.740 0.016 0.000 0.269 116 N C -0.262 175.259 175.510 0.019 0.000 1.058 116 N CA -0.110 52.921 53.050 -0.031 0.000 0.860 116 N CB 1.078 39.547 38.487 -0.029 0.000 1.249 116 N HN -0.145 nan 8.380 nan 0.000 0.525 117 N N 1.873 120.620 118.700 0.078 0.000 2.387 117 N HA -0.205 4.544 4.740 0.016 0.000 0.197 117 N C 0.371 176.004 175.510 0.205 0.000 1.001 117 N CA 2.419 55.579 53.050 0.184 0.000 0.906 117 N CB 0.237 38.832 38.487 0.179 0.000 0.961 117 N HN 0.668 nan 8.380 nan 0.000 0.452 118 T N -4.377 110.254 114.554 0.129 0.000 3.262 118 T HA 0.178 4.538 4.350 0.016 0.000 0.300 118 T C 0.106 174.838 174.700 0.055 0.000 0.959 118 T CA -0.614 61.554 62.100 0.112 0.000 0.936 118 T CB 0.230 69.152 68.868 0.090 0.000 1.169 118 T HN 0.044 nan 8.240 nan 0.000 0.532 119 K N 2.333 122.761 120.400 0.046 0.000 2.316 119 K HA 0.295 4.625 4.320 0.016 0.000 0.289 119 K C -0.351 176.252 176.600 0.005 0.000 1.070 119 K CA -0.112 56.177 56.287 0.004 0.000 0.928 119 K CB -0.078 32.409 32.500 -0.021 0.000 1.039 119 K HN 0.196 nan 8.250 nan 0.000 0.480 120 N N 2.110 120.737 118.700 -0.122 0.000 2.740 120 N HA -0.246 4.503 4.740 0.016 0.000 0.248 120 N C -1.032 174.326 175.510 -0.253 0.000 1.062 120 N CA 0.920 53.808 53.050 -0.271 0.000 0.704 120 N CB -1.103 37.410 38.487 0.042 0.000 0.968 120 N HN 0.556 nan 8.380 nan 0.000 0.547 121 I N -1.739 118.627 120.570 -0.340 0.000 2.769 121 I HA 0.328 4.508 4.170 0.016 0.000 0.298 121 I C 1.018 177.089 176.117 -0.076 0.000 1.128 121 I CA -0.991 60.278 61.300 -0.052 0.000 1.031 121 I CB 1.605 39.704 38.000 0.164 0.000 1.235 121 I HN -0.166 nan 8.210 nan 0.000 0.423 122 V N 5.369 125.323 119.914 0.068 0.000 2.427 122 V HA -0.114 4.015 4.120 0.016 0.000 0.248 122 V C -0.023 175.921 176.094 -0.249 0.000 1.051 122 V CA 1.438 63.722 62.300 -0.026 0.000 1.048 122 V CB -0.926 30.889 31.823 -0.014 0.000 0.666 122 V HN 0.595 nan 8.190 nan 0.000 0.456 123 Y N -1.871 118.572 120.300 0.238 0.000 2.545 123 Y HA 0.536 5.096 4.550 0.017 0.000 0.348 123 Y C -2.533 173.518 175.900 0.251 0.000 1.002 123 Y CA -3.225 54.949 58.100 0.124 0.000 1.039 123 Y CB 1.224 39.606 38.460 -0.129 0.000 1.271 123 Y HN -0.102 nan 8.280 nan 0.000 0.467 124 P HA -0.083 nan 4.420 nan 0.000 0.264 124 P C 0.624 178.186 177.300 0.435 0.000 1.183 124 P CA 0.463 63.746 63.100 0.304 0.000 0.763 124 P CB 0.354 32.169 31.700 0.191 0.000 0.807 125 F N 3.986 124.130 119.950 0.323 0.000 2.184 125 F HA -0.273 4.263 4.527 0.014 0.000 0.301 125 F C 1.572 177.601 175.800 0.382 0.000 1.076 125 F CA 2.292 60.533 58.000 0.402 0.000 1.295 125 F CB -0.391 38.792 39.000 0.306 0.000 1.026 125 F HN 0.347 nan 8.300 nan 0.000 0.494 126 D N -0.933 119.621 120.400 0.256 0.000 2.312 126 D HA -0.170 4.480 4.640 0.016 0.000 0.211 126 D C 1.506 177.798 176.300 -0.013 0.000 0.964 126 D CA 0.890 54.947 54.000 0.095 0.000 0.877 126 D CB -1.054 39.816 40.800 0.117 0.000 0.924 126 D HN 0.456 nan 8.370 nan 0.000 0.515 127 Q N -1.039 118.719 119.800 -0.070 0.000 2.444 127 Q HA 0.058 4.407 4.340 0.016 0.000 0.206 127 Q C -0.497 175.254 176.000 -0.416 0.000 0.948 127 Q CA 0.125 55.771 55.803 -0.262 0.000 0.946 127 Q CB 0.081 28.591 28.738 -0.380 0.000 1.027 127 Q HN 0.393 nan 8.270 nan 0.000 0.513 128 Y N 0.149 120.336 120.300 -0.188 0.000 2.331 128 Y HA 0.174 4.735 4.550 0.019 0.000 0.338 128 Y C 1.067 176.776 175.900 -0.318 0.000 0.992 128 Y CA -0.846 57.075 58.100 -0.299 0.000 1.121 128 Y CB 0.817 39.051 38.460 -0.377 0.000 1.184 128 Y HN 0.006 nan 8.280 nan 0.000 0.469 129 I N -0.221 120.255 120.570 -0.157 0.000 3.645 129 I HA 0.600 4.780 4.170 0.016 0.000 0.300 129 I C 0.612 176.651 176.117 -0.131 0.000 1.260 129 I CA 0.118 61.348 61.300 -0.117 0.000 1.365 129 I CB 0.409 38.365 38.000 -0.074 0.000 1.077 129 I HN 0.403 nan 8.210 nan 0.000 0.439 130 A N 0.491 123.124 122.820 -0.311 0.000 2.574 130 A HA 0.686 5.016 4.320 0.016 0.000 0.297 130 A C -1.428 175.779 177.584 -0.628 0.000 1.062 130 A CA -0.435 51.423 52.037 -0.298 0.000 0.686 130 A CB 0.911 19.765 19.000 -0.243 0.000 1.285 130 A HN 0.303 nan 8.150 nan 0.000 0.403 131 H N 1.264 120.341 119.070 0.012 0.000 2.860 131 H HA 0.310 4.876 4.556 0.015 0.000 0.312 131 H C -1.442 174.027 175.328 0.237 0.000 0.995 131 H CA -0.246 55.834 56.048 0.052 0.000 1.311 131 H CB 0.754 30.633 29.762 0.194 0.000 1.478 131 H HN 0.660 nan 8.280 nan 0.000 0.508 132 W N 3.149 124.498 121.300 0.081 0.000 2.512 132 W HA 0.397 5.064 4.660 0.012 0.000 0.335 132 W C 0.028 176.574 176.519 0.044 0.000 1.088 132 W CA -0.871 56.495 57.345 0.035 0.000 1.236 132 W CB 1.018 30.466 29.460 -0.020 0.000 1.307 132 W HN 0.338 nan 8.180 nan 0.000 0.567 133 I N 4.468 125.192 120.570 0.257 0.000 2.382 133 I HA 0.273 4.452 4.170 0.016 0.000 0.286 133 I C -0.294 175.793 176.117 -0.049 0.000 1.002 133 I CA -1.050 60.316 61.300 0.109 0.000 1.135 133 I CB 1.040 39.096 38.000 0.092 0.000 1.288 133 I HN 0.211 nan 8.210 nan 0.000 0.448 134 I N 5.836 126.329 120.570 -0.129 0.000 2.287 134 I HA 0.286 4.466 4.170 0.016 0.000 0.290 134 I C 0.888 176.638 176.117 -0.612 0.000 1.069 134 I CA -0.222 60.860 61.300 -0.364 0.000 1.237 134 I CB 1.148 39.021 38.000 -0.212 0.000 1.418 134 I HN 0.587 nan 8.210 nan 0.000 0.481 135 G N 5.678 113.693 108.800 -1.308 0.000 2.332 135 G HA2 0.498 4.468 3.960 0.016 0.000 0.310 135 G HA3 0.498 4.468 3.960 0.016 0.000 0.310 135 G C -1.297 173.084 174.900 -0.866 0.000 1.123 135 G CA -0.192 44.111 45.100 -1.328 0.000 0.873 135 G HN 0.382 nan 8.290 nan 0.000 0.460 136 Y N 0.750 120.953 120.300 -0.162 0.000 2.393 136 Y HA 0.514 5.075 4.550 0.018 0.000 0.341 136 Y C 0.029 175.978 175.900 0.082 0.000 0.988 136 Y CA -0.647 57.365 58.100 -0.146 0.000 1.078 136 Y CB 2.787 41.043 38.460 -0.340 0.000 1.203 136 Y HN 0.362 nan 8.280 nan 0.000 0.453 137 V N 4.220 124.230 119.914 0.159 0.000 2.483 137 V HA 0.390 4.520 4.120 0.016 0.000 0.297 137 V C -1.220 174.920 176.094 0.076 0.000 1.027 137 V CA -1.152 61.201 62.300 0.089 0.000 0.855 137 V CB 0.957 32.791 31.823 0.017 0.000 0.995 137 V HN 0.635 nan 8.190 nan 0.000 0.424 138 Y N 1.055 121.413 120.300 0.097 0.000 2.446 138 Y HA 0.816 5.372 4.550 0.009 0.000 0.345 138 Y C -0.078 175.918 175.900 0.160 0.000 0.984 138 Y CA -1.015 57.150 58.100 0.108 0.000 1.058 138 Y CB 1.732 40.294 38.460 0.169 0.000 1.220 138 Y HN 0.436 nan 8.280 nan 0.000 0.455 139 T N 3.878 118.548 114.554 0.194 0.000 2.728 139 T HA 0.564 4.923 4.350 0.016 0.000 0.296 139 T C 0.478 175.351 174.700 0.287 0.000 0.940 139 T CA -0.380 61.803 62.100 0.138 0.000 1.013 139 T CB 0.059 68.995 68.868 0.114 0.000 0.912 139 T HN 1.001 nan 8.240 nan 0.000 0.484 140 R N 2.567 123.208 120.500 0.234 0.000 2.623 140 R HA 0.543 4.893 4.340 0.016 0.000 0.271 140 R C -0.096 176.304 176.300 0.167 0.000 1.043 140 R CA -0.169 56.097 56.100 0.275 0.000 1.083 140 R CB -0.218 30.146 30.300 0.108 0.000 0.974 140 R HN 0.585 nan 8.270 nan 0.000 0.436 150 T N -0.899 113.503 114.554 -0.254 0.000 2.918 150 T HA 0.830 5.190 4.350 0.016 0.000 0.283 150 T C -0.174 174.317 174.700 -0.348 0.000 1.001 150 T CA -0.452 61.484 62.100 -0.273 0.000 1.041 150 T CB 0.476 69.085 68.868 -0.432 0.000 1.028 150 T HN 0.582 nan 8.240 nan 0.000 0.511 151 Y N -0.319 119.859 120.300 -0.203 0.000 2.602 151 Y HA 0.508 5.067 4.550 0.015 0.000 0.342 151 Y C 0.638 176.462 175.900 -0.127 0.000 1.029 151 Y CA -1.347 56.673 58.100 -0.132 0.000 1.080 151 Y CB 1.836 40.238 38.460 -0.097 0.000 1.284 151 Y HN 0.628 nan 8.280 nan 0.000 0.485 152 N N 0.864 119.616 118.700 0.086 0.000 2.443 152 N HA 0.354 5.104 4.740 0.016 0.000 0.293 152 N C 0.952 176.484 175.510 0.038 0.000 1.159 152 N CA -0.372 52.693 53.050 0.025 0.000 0.904 152 N CB 1.800 40.288 38.487 0.002 0.000 1.214 152 N HN 0.658 nan 8.380 nan 0.000 0.513 153 I N 1.405 121.983 120.570 0.014 0.000 2.236 153 I HA -0.360 3.820 4.170 0.016 0.000 0.249 153 I C 2.235 178.357 176.117 0.009 0.000 1.102 153 I CA 1.818 63.123 61.300 0.008 0.000 1.365 153 I CB -0.863 37.139 38.000 0.004 0.000 1.051 153 I HN 0.655 nan 8.210 nan 0.000 0.420 154 N N 0.918 119.626 118.700 0.014 0.000 2.626 154 N HA -0.110 4.640 4.740 0.016 0.000 0.193 154 N C 1.386 176.909 175.510 0.022 0.000 1.213 154 N CA 1.043 54.101 53.050 0.014 0.000 0.914 154 N CB -0.624 37.869 38.487 0.011 0.000 0.994 154 N HN 0.607 nan 8.380 nan 0.000 0.447 155 E N -1.005 119.216 120.200 0.035 0.000 2.630 155 E HA 0.270 4.630 4.350 0.016 0.000 0.218 155 E C 1.140 177.725 176.600 -0.024 0.000 0.977 155 E CA -0.348 56.083 56.400 0.051 0.000 1.038 155 E CB 0.331 30.140 29.700 0.181 0.000 1.051 155 E HN 0.427 nan 8.360 nan 0.000 0.487 156 L N 1.350 122.547 121.223 -0.043 0.000 2.103 156 L HA -0.295 4.055 4.340 0.016 0.000 0.215 156 L C 1.316 178.124 176.870 -0.103 0.000 1.080 156 L CA 1.724 56.511 54.840 -0.088 0.000 0.764 156 L CB -0.417 41.613 42.059 -0.049 0.000 0.890 156 L HN 0.248 nan 8.230 nan 0.000 0.435 157 N N -0.596 118.067 118.700 -0.062 0.000 2.512 157 N HA -0.104 4.646 4.740 0.016 0.000 0.183 157 N C 1.639 177.107 175.510 -0.071 0.000 1.073 157 N CA 1.085 54.102 53.050 -0.054 0.000 0.911 157 N CB -0.156 38.317 38.487 -0.024 0.000 0.964 157 N HN 0.483 nan 8.380 nan 0.000 0.447 158 E N 0.657 120.800 120.200 -0.095 0.000 2.447 158 E HA 0.228 4.587 4.350 0.016 0.000 0.204 158 E C 0.550 177.031 176.600 -0.197 0.000 0.977 158 E CA -0.229 56.118 56.400 -0.087 0.000 0.950 158 E CB -0.304 29.402 29.700 0.010 0.000 0.975 158 E HN 0.314 nan 8.360 nan 0.000 0.496 159 I N 3.289 123.601 120.570 -0.430 0.000 2.668 159 I HA 0.115 4.295 4.170 0.016 0.000 0.285 159 I C -1.914 174.009 176.117 -0.323 0.000 1.168 159 I CA -1.455 59.451 61.300 -0.658 0.000 1.424 159 I CB 0.908 38.453 38.000 -0.758 0.000 1.377 159 I HN 0.192 nan 8.210 nan 0.000 0.560 160 P HA 0.217 nan 4.420 nan 0.000 0.280 160 P C -0.467 176.703 177.300 -0.216 0.000 1.244 160 P CA -0.424 62.574 63.100 -0.170 0.000 0.784 160 P CB 0.729 32.370 31.700 -0.098 0.000 0.913 161 K N 4.201 124.434 120.400 -0.278 0.000 2.185 161 K HA 0.296 4.625 4.320 0.016 0.000 0.271 161 K C -1.655 174.682 176.600 -0.439 0.000 1.013 161 K CA -1.264 54.757 56.287 -0.444 0.000 0.943 161 K CB -0.878 31.231 32.500 -0.651 0.000 0.998 161 K HN 0.492 nan 8.250 nan 0.000 0.468 162 P HA 0.161 nan 4.420 nan 0.000 0.254 162 P C -1.327 175.926 177.300 -0.077 0.000 1.494 162 P CA 0.113 63.087 63.100 -0.211 0.000 0.961 162 P CB -0.781 30.847 31.700 -0.121 0.000 1.493 163 Y N -5.382 114.920 120.300 0.003 0.000 2.592 163 Y HA 0.634 5.193 4.550 0.014 0.000 0.334 163 Y C 0.903 176.852 175.900 0.081 0.000 1.136 163 Y CA -1.068 57.096 58.100 0.108 0.000 1.042 163 Y CB 0.040 38.598 38.460 0.163 0.000 1.325 163 Y HN -0.341 nan 8.280 nan 0.000 0.457 164 K N 1.275 121.837 120.400 0.270 0.000 2.244 164 K HA 0.654 4.984 4.320 0.016 0.000 0.200 164 K C 0.606 177.342 176.600 0.226 0.000 1.052 164 K CA 0.855 57.239 56.287 0.162 0.000 0.980 164 K CB -0.101 32.459 32.500 0.101 0.000 0.838 164 K HN 1.395 nan 8.250 nan 0.000 0.481 165 G N -0.895 108.068 108.800 0.271 0.000 2.660 165 G HA2 0.526 4.496 3.960 0.016 0.000 0.294 165 G HA3 0.526 4.496 3.960 0.016 0.000 0.294 165 G C -1.675 173.308 174.900 0.139 0.000 1.369 165 G CA -0.278 44.923 45.100 0.169 0.000 0.912 165 G HN 0.337 nan 8.290 nan 0.000 0.479 166 V N 1.057 120.980 119.914 0.015 0.000 2.612 166 V HA 0.467 4.596 4.120 0.016 0.000 0.301 166 V C -0.462 175.552 176.094 -0.134 0.000 1.059 166 V CA -0.919 61.333 62.300 -0.080 0.000 0.886 166 V CB 1.711 33.403 31.823 -0.218 0.000 1.007 166 V HN 0.749 nan 8.190 nan 0.000 0.426 167 K N 2.825 123.123 120.400 -0.170 0.000 2.203 167 K HA 0.873 5.203 4.320 0.016 0.000 0.251 167 K C -1.283 175.233 176.600 -0.141 0.000 0.944 167 K CA -0.831 55.295 56.287 -0.268 0.000 0.829 167 K CB 2.931 35.017 32.500 -0.690 0.000 1.125 167 K HN 0.406 nan 8.250 nan 0.000 0.430 168 V N 3.728 123.605 119.914 -0.061 0.000 3.007 168 V HA 0.754 4.883 4.120 0.016 0.000 0.311 168 V C -1.893 174.255 176.094 0.091 0.000 1.120 168 V CA -0.608 61.555 62.300 -0.228 0.000 0.980 168 V CB 1.486 33.031 31.823 -0.465 0.000 1.033 168 V HN 0.732 nan 8.190 nan 0.000 0.429 169 F N 4.124 124.023 119.950 -0.086 0.000 2.662 169 F HA 0.824 5.363 4.527 0.020 0.000 0.312 169 F C -1.724 173.960 175.800 -0.192 0.000 1.113 169 F CA -1.377 56.575 58.000 -0.081 0.000 0.951 169 F CB 1.763 40.711 39.000 -0.088 0.000 1.344 169 F HN 0.581 nan 8.300 nan 0.000 0.462 170 L N 2.311 123.629 121.223 0.158 0.000 2.410 170 L HA 0.767 5.117 4.340 0.016 0.000 0.270 170 L C -1.420 175.454 176.870 0.007 0.000 0.983 170 L CA -0.372 54.460 54.840 -0.013 0.000 0.822 170 L CB 1.827 43.761 42.059 -0.209 0.000 1.285 170 L HN 0.940 nan 8.230 nan 0.000 0.409 171 Q N 2.062 121.875 119.800 0.021 0.000 2.575 171 Q HA 0.362 4.712 4.340 0.016 0.000 0.290 171 Q C -1.895 174.066 176.000 -0.065 0.000 0.963 171 Q CA -0.571 55.171 55.803 -0.102 0.000 0.783 171 Q CB 2.111 30.781 28.738 -0.114 0.000 1.467 171 Q HN 0.685 nan 8.270 nan 0.000 0.402 172 D N 1.348 121.660 120.400 -0.147 0.000 2.345 172 D HA 0.144 4.794 4.640 0.016 0.000 0.247 172 D C 0.554 176.780 176.300 -0.124 0.000 1.108 172 D CA -0.118 53.864 54.000 -0.029 0.000 0.894 172 D CB 1.001 41.711 40.800 -0.151 0.000 1.203 172 D HN 0.491 nan 8.370 nan 0.000 0.430 173 K N 2.695 123.115 120.400 0.033 0.000 2.020 173 K HA -0.162 4.167 4.320 0.016 0.000 0.212 173 K C 1.843 178.238 176.600 -0.342 0.000 1.050 173 K CA 1.356 57.608 56.287 -0.058 0.000 0.929 173 K CB -0.124 32.414 32.500 0.064 0.000 0.714 173 K HN 0.806 nan 8.250 nan 0.000 0.443 174 W N 0.702 121.644 121.300 -0.597 0.000 2.392 174 W HA -0.130 4.539 4.660 0.015 0.000 0.279 174 W C 1.230 177.575 176.519 -0.291 0.000 1.225 174 W CA 0.564 57.360 57.345 -0.915 0.000 1.233 174 W CB -0.778 28.312 29.460 -0.618 0.000 1.122 174 W HN -0.112 nan 8.180 nan 0.000 0.561 175 V N 3.182 122.548 119.914 -0.913 0.000 2.453 175 V HA -0.274 3.855 4.120 0.016 0.000 0.247 175 V C 2.415 178.275 176.094 -0.390 0.000 1.048 175 V CA 2.207 63.968 62.300 -0.899 0.000 1.049 175 V CB -0.660 30.560 31.823 -1.006 0.000 0.672 175 V HN 0.360 nan 8.190 nan 0.000 0.457 176 I N -1.510 118.897 120.570 -0.271 0.000 3.956 176 I HA 0.471 4.651 4.170 0.016 0.000 0.333 176 I C 1.090 177.213 176.117 0.011 0.000 1.302 176 I CA -0.160 61.047 61.300 -0.155 0.000 1.122 176 I CB -0.259 37.723 38.000 -0.031 0.000 1.013 176 I HN 0.079 nan 8.210 nan 0.000 0.405 177 A N 1.997 124.853 122.820 0.060 0.000 2.511 177 A HA 0.571 4.901 4.320 0.016 0.000 0.242 177 A C 0.685 178.487 177.584 0.364 0.000 1.069 177 A CA 0.468 52.651 52.037 0.243 0.000 0.763 177 A CB -0.124 19.072 19.000 0.326 0.000 1.001 177 A HN 0.516 nan 8.150 nan 0.000 0.498 178 G N 0.043 109.039 108.800 0.327 0.000 2.671 178 G HA2 0.480 4.450 3.960 0.016 0.000 0.275 178 G HA3 0.480 4.450 3.960 0.016 0.000 0.275 178 G C 0.031 175.136 174.900 0.343 0.000 1.368 178 G CA 0.322 45.547 45.100 0.208 0.000 1.044 178 G HN 0.727 nan 8.290 nan 0.000 0.543 179 D N -1.547 118.910 120.400 0.095 0.000 2.431 179 D HA 0.121 4.771 4.640 0.016 0.000 0.213 179 D C 0.400 176.825 176.300 0.208 0.000 1.130 179 D CA -0.029 53.915 54.000 -0.094 0.000 0.834 179 D CB 0.145 40.709 40.800 -0.393 0.000 0.985 179 D HN 0.169 nan 8.370 nan 0.000 0.504 180 L N 0.875 122.302 121.223 0.339 0.000 2.346 180 L HA 0.678 5.028 4.340 0.016 0.000 0.276 180 L C 0.292 177.404 176.870 0.404 0.000 1.006 180 L CA -1.526 53.511 54.840 0.329 0.000 0.817 180 L CB 1.985 44.176 42.059 0.221 0.000 1.272 180 L HN -0.102 nan 8.230 nan 0.000 0.421 181 A N 1.501 124.566 122.820 0.408 0.000 2.531 181 A HA 0.332 4.662 4.320 0.016 0.000 0.236 181 A C 1.191 178.903 177.584 0.213 0.000 1.062 181 A CA 0.538 52.786 52.037 0.352 0.000 0.760 181 A CB 0.339 19.634 19.000 0.491 0.000 0.995 181 A HN 0.996 nan 8.150 nan 0.000 0.501 182 G N 0.294 109.175 108.800 0.134 0.000 2.603 182 G HA2 0.336 4.305 3.960 0.016 0.000 0.214 182 G HA3 0.336 4.305 3.960 0.016 0.000 0.214 182 G C 0.536 175.493 174.900 0.096 0.000 1.140 182 G CA 1.049 46.208 45.100 0.098 0.000 0.800 182 G HN 1.680 nan 8.290 nan 0.000 0.533 183 S N -2.156 113.613 115.700 0.115 0.000 2.537 183 S HA 0.624 5.104 4.470 0.016 0.000 0.271 183 S C 0.654 175.323 174.600 0.115 0.000 1.148 183 S CA 0.125 58.379 58.200 0.091 0.000 0.868 183 S CB 1.425 64.656 63.200 0.053 0.000 1.115 183 S HN 0.307 nan 8.310 nan 0.000 0.461 184 G N 2.358 111.214 108.800 0.094 0.000 2.654 184 G HA2 -0.031 3.938 3.960 0.016 0.000 0.215 184 G HA3 -0.031 3.938 3.960 0.016 0.000 0.215 184 G C 1.198 176.131 174.900 0.055 0.000 1.310 184 G CA 0.745 45.904 45.100 0.098 0.000 0.866 184 G HN 0.872 nan 8.290 nan 0.000 0.558 185 N N 1.187 119.905 118.700 0.030 0.000 2.192 185 N HA -0.130 4.620 4.740 0.016 0.000 0.188 185 N C 1.728 177.224 175.510 -0.025 0.000 1.013 185 N CA 2.270 55.323 53.050 0.005 0.000 0.863 185 N CB -1.263 37.228 38.487 0.006 0.000 0.990 185 N HN 0.412 nan 8.380 nan 0.000 0.430 186 T N -3.823 110.715 114.554 -0.027 0.000 3.122 186 T HA 0.075 4.434 4.350 0.016 0.000 0.250 186 T C 0.311 174.929 174.700 -0.136 0.000 1.067 186 T CA 0.184 62.248 62.100 -0.061 0.000 0.966 186 T CB -1.310 67.541 68.868 -0.027 0.000 1.002 186 T HN 0.424 nan 8.240 nan 0.000 0.542 187 T N 0.850 115.309 114.554 -0.158 0.000 3.151 187 T HA -0.243 4.117 4.350 0.016 0.000 0.438 187 T C -0.250 174.173 174.700 -0.463 0.000 0.772 187 T CA 0.350 62.218 62.100 -0.386 0.000 2.200 187 T CB -2.468 65.947 68.868 -0.754 0.000 1.653 187 T HN 0.697 nan 8.240 nan 0.000 0.581 188 N N 0.670 119.311 118.700 -0.099 0.000 2.456 188 N HA 0.526 5.276 4.740 0.016 0.000 0.296 188 N C 0.438 175.956 175.510 0.012 0.000 1.102 188 N CA -0.978 52.039 53.050 -0.054 0.000 0.924 188 N CB 1.114 39.593 38.487 -0.014 0.000 1.186 188 N HN 0.452 nan 8.380 nan 0.000 0.492 189 I N 0.789 121.240 120.570 -0.199 0.000 2.529 189 I HA 0.146 4.325 4.170 0.016 0.000 0.284 189 I C 1.144 177.118 176.117 -0.237 0.000 1.082 189 I CA -0.177 60.735 61.300 -0.646 0.000 1.406 189 I CB 0.799 38.261 38.000 -0.895 0.000 1.405 189 I HN 0.433 nan 8.210 nan 0.000 0.548 190 G N 3.822 112.544 108.800 -0.129 0.000 2.356 190 G HA2 0.447 4.416 3.960 0.016 0.000 0.322 190 G HA3 0.447 4.416 3.960 0.016 0.000 0.322 190 G C -0.067 174.915 174.900 0.137 0.000 1.125 190 G CA -0.437 44.705 45.100 0.070 0.000 0.885 190 G HN 0.708 nan 8.290 nan 0.000 0.467 191 S N 2.196 118.029 115.700 0.221 0.000 2.617 191 S HA 0.398 4.878 4.470 0.016 0.000 0.255 191 S C 0.979 175.728 174.600 0.248 0.000 1.318 191 S CA -0.589 57.786 58.200 0.292 0.000 0.978 191 S CB 0.299 63.827 63.200 0.547 0.000 0.961 191 S HN 0.957 nan 8.310 nan 0.000 0.582 192 I N -1.020 119.648 120.570 0.162 0.000 2.938 192 I HA 0.288 4.467 4.170 0.016 0.000 0.285 192 I C 0.084 176.324 176.117 0.205 0.000 1.182 192 I CA -0.379 60.953 61.300 0.053 0.000 1.388 192 I CB 0.052 37.936 38.000 -0.192 0.000 1.390 192 I HN 0.752 nan 8.210 nan 0.000 0.600 193 H N 4.355 123.446 119.070 0.035 0.000 2.724 193 H HA 0.781 5.346 4.556 0.016 0.000 0.278 193 H C -0.735 174.585 175.328 -0.013 0.000 1.159 193 H CA -0.177 55.905 56.048 0.057 0.000 1.254 193 H CB 0.278 30.053 29.762 0.021 0.000 1.412 193 H HN 0.885 nan 8.280 nan 0.000 0.488 194 A N 4.119 126.926 122.820 -0.022 0.000 2.535 194 A HA 0.428 4.757 4.320 0.016 0.000 0.296 194 A C -1.049 176.532 177.584 -0.004 0.000 1.248 194 A CA -0.831 51.109 52.037 -0.162 0.000 0.686 194 A CB 1.023 19.879 19.000 -0.239 0.000 1.315 194 A HN 0.698 nan 8.150 nan 0.000 0.460 195 H N -0.483 118.630 119.070 0.071 0.000 2.547 195 H HA 0.195 4.761 4.556 0.016 0.000 0.362 195 H C 0.627 176.158 175.328 0.337 0.000 1.181 195 H CA 0.635 56.781 56.048 0.164 0.000 1.376 195 H CB 0.745 30.553 29.762 0.077 0.000 1.488 195 H HN 0.776 nan 8.280 nan 0.000 0.583 196 Y N 2.750 123.281 120.300 0.386 0.000 2.241 196 Y HA -0.335 4.223 4.550 0.014 0.000 0.286 196 Y C 2.302 178.351 175.900 0.247 0.000 1.166 196 Y CA 2.736 61.048 58.100 0.353 0.000 1.203 196 Y CB -0.303 38.289 38.460 0.220 0.000 0.977 196 Y HN 0.717 nan 8.280 nan 0.000 0.529 197 K N 0.290 120.723 120.400 0.055 0.000 2.057 197 K HA -0.167 4.162 4.320 0.016 0.000 0.207 197 K C 1.656 178.142 176.600 -0.190 0.000 1.049 197 K CA 1.904 58.119 56.287 -0.120 0.000 0.931 197 K CB -1.144 31.344 32.500 -0.020 0.000 0.714 197 K HN 0.600 nan 8.250 nan 0.000 0.440 198 D N -0.653 119.665 120.400 -0.137 0.000 2.218 198 D HA -0.056 4.594 4.640 0.016 0.000 0.204 198 D C 1.679 177.702 176.300 -0.461 0.000 0.976 198 D CA 0.929 54.765 54.000 -0.274 0.000 0.853 198 D CB -0.208 40.422 40.800 -0.284 0.000 0.939 198 D HN 0.507 nan 8.370 nan 0.000 0.481 199 F N 0.645 120.322 119.950 -0.455 0.000 2.187 199 F HA -0.100 4.439 4.527 0.020 0.000 0.295 199 F C 2.522 177.805 175.800 -0.862 0.000 1.091 199 F CA 0.426 57.961 58.000 -0.775 0.000 1.308 199 F CB -0.506 37.803 39.000 -1.152 0.000 1.030 199 F HN -0.194 nan 8.300 nan 0.000 0.487 200 V N -0.066 119.499 119.914 -0.582 0.000 2.307 200 V HA -0.238 3.892 4.120 0.016 0.000 0.245 200 V C 2.005 177.906 176.094 -0.321 0.000 1.045 200 V CA 1.932 63.964 62.300 -0.446 0.000 1.024 200 V CB -0.535 31.023 31.823 -0.442 0.000 0.651 200 V HN 0.292 nan 8.190 nan 0.000 0.449 201 E N -0.029 119.996 120.200 -0.290 0.000 2.274 201 E HA 0.060 4.420 4.350 0.016 0.000 0.194 201 E C 1.552 178.005 176.600 -0.246 0.000 0.996 201 E CA 0.672 56.936 56.400 -0.227 0.000 0.840 201 E CB -0.103 29.486 29.700 -0.183 0.000 0.772 201 E HN 0.673 nan 8.360 nan 0.000 0.491 202 G N 0.670 109.281 108.800 -0.315 0.000 2.171 202 G HA2 -0.318 3.651 3.960 0.016 0.000 0.238 202 G HA3 -0.318 3.651 3.960 0.016 0.000 0.238 202 G C 0.329 175.050 174.900 -0.298 0.000 1.039 202 G CA 0.361 45.258 45.100 -0.338 0.000 0.759 202 G HN 0.365 nan 8.290 nan 0.000 0.501 203 K N 0.315 120.542 120.400 -0.287 0.000 2.278 203 K HA 0.710 5.040 4.320 0.016 0.000 0.237 203 K C 1.372 177.829 176.600 -0.239 0.000 1.229 203 K CA 0.993 57.145 56.287 -0.224 0.000 1.155 203 K CB -0.024 32.360 32.500 -0.194 0.000 1.590 203 K HN 1.518 nan 8.250 nan 0.000 0.290 204 G N 0.161 108.833 108.800 -0.212 0.000 2.546 204 G HA2 0.447 4.417 3.960 0.016 0.000 0.239 204 G HA3 0.447 4.417 3.960 0.016 0.000 0.239 204 G C 0.940 175.772 174.900 -0.113 0.000 1.476 204 G CA 0.300 45.298 45.100 -0.170 0.000 1.064 204 G HN 0.971 nan 8.290 nan 0.000 0.561 205 I N -4.453 116.054 120.570 -0.105 0.000 4.624 205 I HA 0.491 4.671 4.170 0.016 0.000 0.327 205 I C -0.161 175.864 176.117 -0.152 0.000 1.295 205 I CA -0.408 60.783 61.300 -0.181 0.000 1.267 205 I CB 0.358 38.154 38.000 -0.340 0.000 1.249 205 I HN 0.067 nan 8.210 nan 0.000 0.440 206 F N 2.744 122.782 119.950 0.147 0.000 2.382 206 F HA 0.318 4.854 4.527 0.014 0.000 0.331 206 F C 1.223 177.223 175.800 0.333 0.000 1.121 206 F CA -0.134 58.018 58.000 0.253 0.000 1.183 206 F CB 0.493 39.735 39.000 0.404 0.000 1.207 206 F HN -0.061 nan 8.300 nan 0.000 0.555 207 D N -0.482 120.203 120.400 0.476 0.000 2.355 207 D HA 0.057 4.707 4.640 0.016 0.000 0.206 207 D C 0.239 176.669 176.300 0.216 0.000 1.010 207 D CA 0.743 54.939 54.000 0.327 0.000 0.875 207 D CB 0.346 41.273 40.800 0.212 0.000 0.966 207 D HN 0.413 nan 8.370 nan 0.000 0.512 208 S N -1.432 114.269 115.700 0.003 0.000 2.615 208 S HA 0.266 4.746 4.470 0.016 0.000 0.269 208 S C 0.476 174.539 174.600 -0.895 0.000 1.161 208 S CA -0.813 57.047 58.200 -0.567 0.000 0.817 208 S CB 2.336 65.391 63.200 -0.242 0.000 1.131 208 S HN -0.118 nan 8.310 nan 0.000 0.467 209 E N 0.181 119.617 120.200 -1.274 0.000 2.274 209 E HA -0.108 4.251 4.350 0.016 0.000 0.194 209 E C 0.440 176.924 176.600 -0.193 0.000 0.996 209 E CA 1.528 57.408 56.400 -0.867 0.000 0.840 209 E CB -0.244 28.956 29.700 -0.833 0.000 0.772 209 E HN 0.714 nan 8.360 nan 0.000 0.491 210 D N 0.312 120.604 120.400 -0.180 0.000 2.149 210 D HA -0.160 4.490 4.640 0.016 0.000 0.201 210 D C 1.692 177.991 176.300 -0.003 0.000 0.972 210 D CA 0.841 54.818 54.000 -0.038 0.000 0.835 210 D CB -0.069 40.719 40.800 -0.020 0.000 0.966 210 D HN 0.211 nan 8.370 nan 0.000 0.476 211 E N -0.384 119.817 120.200 0.002 0.000 2.072 211 E HA -0.152 4.207 4.350 0.016 0.000 0.190 211 E C 1.779 178.286 176.600 -0.155 0.000 0.982 211 E CA 0.349 56.805 56.400 0.093 0.000 0.803 211 E CB -0.094 29.762 29.700 0.260 0.000 0.755 211 E HN 0.295 nan 8.360 nan 0.000 0.453 212 F N 1.610 121.211 119.950 -0.582 0.000 2.065 212 F HA -0.232 4.302 4.527 0.013 0.000 0.298 212 F C 1.883 177.471 175.800 -0.353 0.000 1.112 212 F CA 1.515 58.816 58.000 -1.165 0.000 1.212 212 F CB -0.486 38.123 39.000 -0.653 0.000 0.975 212 F HN -0.011 nan 8.300 nan 0.000 0.476 213 L N 0.109 121.075 121.223 -0.429 0.000 2.046 213 L HA -0.223 4.127 4.340 0.016 0.000 0.208 213 L C 2.238 178.994 176.870 -0.190 0.000 1.077 213 L CA 1.958 56.586 54.840 -0.352 0.000 0.747 213 L CB -0.808 41.246 42.059 -0.007 0.000 0.896 213 L HN 0.235 nan 8.230 nan 0.000 0.432 214 D N -1.159 119.193 120.400 -0.080 0.000 2.117 214 D HA -0.250 4.400 4.640 0.016 0.000 0.198 214 D C 2.029 178.317 176.300 -0.019 0.000 0.982 214 D CA 0.930 54.955 54.000 0.040 0.000 0.828 214 D CB -0.026 40.885 40.800 0.186 0.000 0.967 214 D HN 0.258 nan 8.370 nan 0.000 0.464 215 Y N -0.491 119.555 120.300 -0.423 0.000 2.097 215 Y HA -0.185 4.374 4.550 0.015 0.000 0.282 215 Y C 1.713 177.307 175.900 -0.509 0.000 1.152 215 Y CA 1.831 59.493 58.100 -0.730 0.000 1.136 215 Y CB -0.637 37.302 38.460 -0.868 0.000 0.975 215 Y HN 0.090 nan 8.280 nan 0.000 0.498 216 W N 0.275 121.526 121.300 -0.081 0.000 2.467 216 W HA -0.019 4.655 4.660 0.024 0.000 0.275 216 W C 2.313 178.728 176.519 -0.174 0.000 1.239 216 W CA 1.021 58.252 57.345 -0.190 0.000 1.266 216 W CB -0.126 29.081 29.460 -0.422 0.000 1.112 216 W HN -0.124 nan 8.180 nan 0.000 0.576 217 R N 0.007 120.507 120.500 -0.001 0.000 2.307 217 R HA 0.008 4.358 4.340 0.016 0.000 0.199 217 R C 0.982 177.294 176.300 0.021 0.000 1.000 217 R CA 0.681 56.789 56.100 0.012 0.000 1.023 217 R CB -0.190 30.111 30.300 0.001 0.000 0.908 217 R HN 0.189 nan 8.270 nan 0.000 0.473 218 N N -0.763 117.931 118.700 -0.009 0.000 2.170 218 N HA -0.035 4.714 4.740 0.016 0.000 0.222 218 N C -0.920 174.416 175.510 -0.290 0.000 1.218 218 N CA -0.094 52.928 53.050 -0.047 0.000 0.889 218 N CB 0.695 39.255 38.487 0.121 0.000 1.083 218 N HN 0.079 nan 8.380 nan 0.000 0.520 219 Y N 2.938 122.959 120.300 -0.466 0.000 2.465 219 Y HA 0.017 4.577 4.550 0.017 0.000 0.331 219 Y C 0.467 176.082 175.900 -0.475 0.000 1.102 219 Y CA 0.101 57.776 58.100 -0.708 0.000 1.358 219 Y CB 0.420 38.365 38.460 -0.858 0.000 1.213 219 Y HN -0.106 nan 8.280 nan 0.000 0.525 220 E N 5.859 125.561 120.200 -0.830 0.000 2.331 220 E HA 0.108 4.467 4.350 0.016 0.000 0.272 220 E C 0.830 177.205 176.600 -0.375 0.000 1.036 220 E CA -0.210 55.893 56.400 -0.495 0.000 0.864 220 E CB 1.021 30.424 29.700 -0.495 0.000 1.035 220 E HN 0.808 nan 8.360 nan 0.000 0.408 221 R N 0.458 120.925 120.500 -0.055 0.000 2.159 221 R HA -0.085 4.264 4.340 0.016 0.000 0.237 221 R C 1.117 177.440 176.300 0.038 0.000 1.131 221 R CA 1.391 57.561 56.100 0.117 0.000 0.982 221 R CB -0.124 30.242 30.300 0.111 0.000 0.868 221 R HN 0.577 nan 8.270 nan 0.000 0.453 222 T N -4.899 109.608 114.554 -0.078 0.000 2.906 222 T HA 0.291 4.650 4.350 0.016 0.000 0.295 222 T C 0.764 175.384 174.700 -0.132 0.000 1.075 222 T CA -0.902 61.159 62.100 -0.065 0.000 1.005 222 T CB 2.093 70.935 68.868 -0.043 0.000 1.136 222 T HN -0.199 nan 8.240 nan 0.000 0.498 223 S N 0.654 116.303 115.700 -0.086 0.000 2.370 223 S HA -0.141 4.339 4.470 0.016 0.000 0.226 223 S C 2.804 177.337 174.600 -0.113 0.000 1.033 223 S CA 2.198 60.338 58.200 -0.100 0.000 1.011 223 S CB -0.915 62.257 63.200 -0.046 0.000 0.852 223 S HN 0.929 nan 8.310 nan 0.000 0.457 224 Q N 0.889 120.637 119.800 -0.086 0.000 2.096 224 Q HA -0.009 4.341 4.340 0.016 0.000 0.204 224 Q C 2.156 178.088 176.000 -0.113 0.000 0.982 224 Q CA 1.799 57.553 55.803 -0.081 0.000 0.850 224 Q CB -1.142 27.562 28.738 -0.057 0.000 0.901 224 Q HN 0.661 nan 8.270 nan 0.000 0.422 225 L N -0.562 120.577 121.223 -0.140 0.000 2.093 225 L HA -0.141 4.209 4.340 0.016 0.000 0.208 225 L C 2.924 179.634 176.870 -0.266 0.000 1.085 225 L CA 1.431 56.163 54.840 -0.179 0.000 0.755 225 L CB -0.249 41.701 42.059 -0.181 0.000 0.904 225 L HN 0.389 nan 8.230 nan 0.000 0.435 226 R N -0.140 120.166 120.500 -0.324 0.000 2.119 226 R HA -0.079 4.270 4.340 0.016 0.000 0.222 226 R C 2.365 178.484 176.300 -0.302 0.000 1.088 226 R CA 1.152 56.989 56.100 -0.438 0.000 0.984 226 R CB -0.832 29.156 30.300 -0.519 0.000 0.884 226 R HN 0.531 nan 8.270 nan 0.000 0.447 227 N N 2.115 120.699 118.700 -0.193 0.000 2.334 227 N HA -0.214 4.536 4.740 0.016 0.000 0.187 227 N C 1.442 176.889 175.510 -0.105 0.000 1.016 227 N CA 1.759 54.736 53.050 -0.121 0.000 0.879 227 N CB -0.573 37.865 38.487 -0.082 0.000 0.965 227 N HN 0.453 nan 8.380 nan 0.000 0.438 228 D N -1.872 118.450 120.400 -0.130 0.000 2.379 228 D HA 0.020 4.669 4.640 0.016 0.000 0.208 228 D C 1.278 177.516 176.300 -0.103 0.000 1.065 228 D CA 0.356 54.302 54.000 -0.089 0.000 0.848 228 D CB 0.132 40.890 40.800 -0.070 0.000 0.949 228 D HN 0.546 nan 8.370 nan 0.000 0.509 229 K N -0.876 119.384 120.400 -0.234 0.000 3.233 229 K HA 0.136 4.465 4.320 0.016 0.000 0.241 229 K C -0.718 175.671 176.600 -0.352 0.000 1.172 229 K CA -0.101 55.956 56.287 -0.384 0.000 1.272 229 K CB 0.629 32.724 32.500 -0.675 0.000 1.914 229 K HN 0.069 nan 8.250 nan 0.000 0.454 230 Y N -1.252 118.761 120.300 -0.478 0.000 2.519 230 Y HA 0.479 5.038 4.550 0.015 0.000 0.336 230 Y C -0.637 175.080 175.900 -0.305 0.000 1.089 230 Y CA -1.041 56.858 58.100 -0.335 0.000 1.025 230 Y CB 1.007 39.268 38.460 -0.332 0.000 1.318 230 Y HN 0.188 nan 8.280 nan 0.000 0.452 231 N N 1.557 120.285 118.700 0.046 0.000 2.171 231 N HA 0.073 4.822 4.740 0.016 0.000 0.212 231 N C -1.098 174.554 175.510 0.235 0.000 1.184 231 N CA 0.191 53.269 53.050 0.047 0.000 0.888 231 N CB 0.502 38.985 38.487 -0.007 0.000 1.038 231 N HN 0.899 nan 8.380 nan 0.000 0.517 232 N N -1.047 117.833 118.700 0.300 0.000 2.927 232 N HA 0.105 4.854 4.740 0.016 0.000 0.248 232 N C 0.387 176.091 175.510 0.324 0.000 1.443 232 N CA -0.694 52.528 53.050 0.286 0.000 0.870 232 N CB 0.552 39.128 38.487 0.148 0.000 1.444 232 N HN -0.284 nan 8.380 nan 0.000 0.519 233 I N 0.534 121.200 120.570 0.161 0.000 2.194 233 I HA -0.241 3.938 4.170 0.016 0.000 0.246 233 I C 1.587 177.818 176.117 0.191 0.000 1.093 233 I CA 1.870 63.245 61.300 0.124 0.000 1.355 233 I CB -0.688 37.212 38.000 -0.167 0.000 1.046 233 I HN 0.630 nan 8.210 nan 0.000 0.413 234 S N 0.308 116.077 115.700 0.116 0.000 2.351 234 S HA -0.249 4.230 4.470 0.016 0.000 0.220 234 S C 1.858 176.528 174.600 0.117 0.000 1.035 234 S CA 1.814 60.071 58.200 0.095 0.000 1.031 234 S CB -0.563 62.672 63.200 0.059 0.000 0.928 234 S HN 0.575 nan 8.310 nan 0.000 0.433 235 E N -0.108 120.174 120.200 0.137 0.000 2.160 235 E HA -0.207 4.152 4.350 0.016 0.000 0.195 235 E C 1.884 178.587 176.600 0.172 0.000 0.991 235 E CA 1.312 57.801 56.400 0.150 0.000 0.810 235 E CB -0.272 29.523 29.700 0.159 0.000 0.742 235 E HN 0.697 nan 8.360 nan 0.000 0.466 236 Y N 1.550 121.845 120.300 -0.008 0.000 2.242 236 Y HA -0.141 4.419 4.550 0.018 0.000 0.291 236 Y C 2.052 177.997 175.900 0.075 0.000 1.137 236 Y CA 1.416 59.356 58.100 -0.267 0.000 1.181 236 Y CB 0.054 38.160 38.460 -0.590 0.000 0.989 236 Y HN -0.178 nan 8.280 nan 0.000 0.527 237 R N 0.051 120.533 120.500 -0.031 0.000 2.073 237 R HA -0.125 4.225 4.340 0.016 0.000 0.229 237 R C 1.914 178.207 176.300 -0.012 0.000 1.120 237 R CA 1.316 57.376 56.100 -0.066 0.000 0.967 237 R CB -0.320 30.026 30.300 0.076 0.000 0.862 237 R HN 0.385 nan 8.270 nan 0.000 0.436 238 N N 0.300 119.029 118.700 0.048 0.000 2.084 238 N HA -0.221 4.529 4.740 0.016 0.000 0.190 238 N C 1.313 176.904 175.510 0.136 0.000 1.030 238 N CA 1.086 54.184 53.050 0.080 0.000 0.849 238 N CB -0.573 37.952 38.487 0.065 0.000 1.012 238 N HN 0.297 nan 8.380 nan 0.000 0.423 239 W N 2.145 123.400 121.300 -0.075 0.000 2.304 239 W HA -0.125 4.545 4.660 0.018 0.000 0.315 239 W C 1.861 178.307 176.519 -0.122 0.000 1.233 239 W CA 1.161 58.462 57.345 -0.074 0.000 1.261 239 W CB -0.313 29.110 29.460 -0.062 0.000 1.150 239 W HN -0.062 nan 8.180 nan 0.000 0.494 240 I N -0.440 119.982 120.570 -0.246 0.000 2.252 240 I HA -0.291 3.888 4.170 0.016 0.000 0.245 240 I C 2.221 178.196 176.117 -0.236 0.000 1.102 240 I CA 1.557 62.623 61.300 -0.390 0.000 1.385 240 I CB -1.816 35.953 38.000 -0.386 0.000 1.064 240 I HN 0.104 nan 8.210 nan 0.000 0.414 241 Y N 2.240 122.423 120.300 -0.195 0.000 2.165 241 Y HA -0.317 4.242 4.550 0.016 0.000 0.286 241 Y C 2.716 178.535 175.900 -0.135 0.000 1.155 241 Y CA 2.961 60.982 58.100 -0.131 0.000 1.164 241 Y CB -0.307 38.105 38.460 -0.079 0.000 0.978 241 Y HN 0.166 nan 8.280 nan 0.000 0.513 242 R N 0.475 120.967 120.500 -0.014 0.000 2.299 242 R HA 0.360 4.709 4.340 0.016 0.000 0.197 242 R C 1.654 177.837 176.300 -0.196 0.000 0.971 242 R CA 1.061 57.123 56.100 -0.062 0.000 1.030 242 R CB -1.374 28.938 30.300 0.021 0.000 0.932 242 R HN 0.827 nan 8.270 nan 0.000 0.477 243 G N -0.317 108.302 108.800 -0.302 0.000 2.138 243 G HA2 -0.194 3.775 3.960 0.016 0.000 0.193 243 G HA3 -0.194 3.775 3.960 0.016 0.000 0.193 243 G C 0.260 174.901 174.900 -0.431 0.000 0.998 243 G CA 0.034 44.944 45.100 -0.317 0.000 0.668 243 G HN 0.855 nan 8.290 nan 0.000 0.516 244 R N 0.000 120.059 120.500 -0.734 0.000 2.786 244 R HA 0.000 4.350 4.340 0.016 0.000 0.208 244 R CA 0.000 55.344 56.100 -1.260 0.000 0.921 244 R CB 0.000 29.652 30.300 -1.080 0.000 0.687 244 R HN 0.000 nan 8.270 nan 0.000 0.535