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 2bgg_1_A DATA FIRST_RESID 11 DATA SEQUENCE LTYRIGNGAS VPISNTGELI KGLRNYGPYE VPSLKYNQIA LIHNNQFSSL DATA SEQUENCE INQLKSQISS KIDEVWHIHN INISEFIYDS PHFDSIKSQV DNAIDTGVDG DATA SEQUENCE IMLVLPEYNT PLYYKLKSYL INSIPSQFMR YDILSNRNLT FYVDNLLVQF DATA SEQUENCE VSKLGGKPWI LNVDPEKGSD IIIGTGATRI DNVNLFCFAM VFKKDGTMLW DATA SEQUENCE NEISPIVTSS EYLTYLKSTI KKVVYGFKKS NPDWDVEKLT LHVSGKRPKM DATA SEQUENCE KDGETKILKE TVEELKKQEM VSRDVKYAIL HLNETHPFWV MXXXXXXXXX DATA SEQUENCE XEGTKVKLSS KRYLLTLLQP YXXXXXXXXV TPIKPLSVEI VSDNWTSEEY DATA SEQUENCE YHNVHEILDE IYYLSKMNWR GFRSRNLPVT VNYPKLVAGI IANVNRYGGY DATA SEQUENCE PIXXXXNRSL QTNPWFL 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 11 L HA 0.000 nan 4.340 nan 0.000 0.249 11 L C 0.000 176.755 176.870 -0.192 0.000 1.165 11 L CA 0.000 54.790 54.840 -0.084 0.000 0.813 11 L CB 0.000 42.030 42.059 -0.048 0.000 0.961 12 T N -2.015 112.404 114.554 -0.226 0.000 2.896 12 T HA 0.625 4.975 4.350 0.000 0.000 0.297 12 T C -1.288 173.284 174.700 -0.214 0.000 1.108 12 T CA -0.377 61.584 62.100 -0.231 0.000 1.004 12 T CB 1.446 70.257 68.868 -0.096 0.000 1.159 12 T HN 0.066 nan 8.240 nan 0.000 0.499 13 Y N 0.867 121.155 120.300 -0.020 0.000 2.326 13 Y HA 0.641 5.191 4.550 0.000 0.000 0.337 13 Y C 0.710 176.652 175.900 0.071 0.000 1.023 13 Y CA -1.285 56.834 58.100 0.032 0.000 1.143 13 Y CB 1.179 39.608 38.460 -0.050 0.000 1.183 13 Y HN 0.661 nan 8.280 nan 0.000 0.485 14 R N 4.769 125.431 120.500 0.271 0.000 2.267 14 R HA 0.471 4.811 4.340 0.000 0.000 0.319 14 R C -0.545 175.943 176.300 0.313 0.000 1.067 14 R CA -0.091 56.126 56.100 0.196 0.000 0.936 14 R CB -0.394 29.957 30.300 0.085 0.000 1.006 14 R HN 0.787 nan 8.270 nan 0.000 0.452 15 I N 0.614 121.364 120.570 0.300 0.000 4.412 15 I HA 0.765 4.935 4.170 0.000 0.000 0.217 15 I C 0.724 177.026 176.117 0.308 0.000 1.248 15 I CA -1.436 60.075 61.300 0.352 0.000 1.427 15 I CB 0.117 38.291 38.000 0.290 0.000 1.430 15 I HN 0.519 nan 8.210 nan 0.000 0.486 16 G N -0.017 108.895 108.800 0.187 0.000 2.599 16 G HA2 0.174 4.134 3.960 0.000 0.000 0.264 16 G HA3 0.174 4.134 3.960 0.000 0.000 0.264 16 G C 0.080 175.022 174.900 0.070 0.000 1.200 16 G CA -0.304 44.845 45.100 0.081 0.000 0.896 16 G HN 0.849 nan 8.290 nan 0.000 0.536 17 N N -0.817 117.903 118.700 0.033 0.000 2.693 17 N HA -0.259 4.481 4.740 0.000 0.000 0.249 17 N C 1.457 176.972 175.510 0.009 0.000 1.119 17 N CA 1.901 54.977 53.050 0.044 0.000 0.717 17 N CB -1.038 37.526 38.487 0.128 0.000 1.071 17 N HN 1.832 nan 8.380 nan 0.000 0.555 18 G N -1.726 107.083 108.800 0.016 0.000 2.162 18 G HA2 -0.222 3.738 3.960 0.000 0.000 0.260 18 G HA3 -0.222 3.738 3.960 0.000 0.000 0.260 18 G C 0.259 175.118 174.900 -0.068 0.000 0.976 18 G CA 0.985 46.089 45.100 0.006 0.000 0.655 18 G HN 1.027 nan 8.290 nan 0.000 0.533 19 A N -0.338 122.382 122.820 -0.167 0.000 2.340 19 A HA 0.803 5.123 4.320 0.000 0.000 0.268 19 A C 0.506 178.015 177.584 -0.126 0.000 1.100 19 A CA 0.785 52.617 52.037 -0.343 0.000 0.803 19 A CB 0.885 19.314 19.000 -0.952 0.000 1.043 19 A HN 1.069 nan 8.150 nan 0.000 0.488 20 S N -0.364 115.270 115.700 -0.110 0.000 2.538 20 S HA 0.630 5.100 4.470 0.000 0.000 0.288 20 S C -0.516 174.080 174.600 -0.006 0.000 1.108 20 S CA -0.413 57.781 58.200 -0.010 0.000 0.971 20 S CB 1.620 64.815 63.200 -0.008 0.000 1.041 20 S HN 1.550 nan 8.310 nan 0.000 0.483 21 V N 0.351 120.294 119.914 0.048 0.000 2.769 21 V HA 0.785 4.906 4.120 0.000 0.000 0.312 21 V C -2.871 173.226 176.094 0.005 0.000 1.061 21 V CA -2.950 59.378 62.300 0.047 0.000 0.931 21 V CB 1.431 33.310 31.823 0.094 0.000 1.010 21 V HN 0.621 nan 8.190 nan 0.000 0.433 22 P HA 0.201 nan 4.420 nan 0.000 0.267 22 P C 0.281 177.501 177.300 -0.135 0.000 1.200 22 P CA 0.101 63.152 63.100 -0.081 0.000 0.772 22 P CB 0.513 32.188 31.700 -0.042 0.000 0.855 23 I N -1.972 118.421 120.570 -0.296 0.000 3.322 23 I HA 0.191 4.362 4.170 0.000 0.000 0.296 23 I C 0.494 176.553 176.117 -0.096 0.000 1.101 23 I CA -0.492 60.574 61.300 -0.390 0.000 1.166 23 I CB -0.292 37.387 38.000 -0.535 0.000 1.475 23 I HN 0.374 nan 8.210 nan 0.000 0.665 24 S N 0.788 116.484 115.700 -0.007 0.000 3.561 24 S HA -0.220 4.250 4.470 0.000 0.000 0.318 24 S C -0.082 174.535 174.600 0.029 0.000 1.181 24 S CA 1.089 59.303 58.200 0.022 0.000 0.916 24 S CB -2.127 61.076 63.200 0.005 0.000 0.966 24 S HN 0.941 nan 8.310 nan 0.000 0.550 25 N N 0.276 119.002 118.700 0.042 0.000 2.664 25 N HA 0.215 4.955 4.740 0.000 0.000 0.268 25 N C 0.688 176.218 175.510 0.033 0.000 1.222 25 N CA 0.422 53.490 53.050 0.031 0.000 0.805 25 N CB 1.299 39.797 38.487 0.018 0.000 1.399 25 N HN 0.271 nan 8.380 nan 0.000 0.547 26 T N -0.889 113.681 114.554 0.027 0.000 2.904 26 T HA 0.022 4.372 4.350 0.000 0.000 0.267 26 T C 1.795 176.429 174.700 -0.109 0.000 1.059 26 T CA 1.429 63.524 62.100 -0.009 0.000 1.137 26 T CB -0.165 68.713 68.868 0.017 0.000 0.879 26 T HN 0.331 nan 8.240 nan 0.000 0.467 27 G N 1.200 109.963 108.800 -0.062 0.000 2.408 27 G HA2 -0.099 3.862 3.960 0.000 0.000 0.217 27 G HA3 -0.099 3.862 3.960 0.000 0.000 0.217 27 G C 1.679 176.546 174.900 -0.054 0.000 1.150 27 G CA 0.358 45.415 45.100 -0.073 0.000 0.776 27 G HN 0.463 nan 8.290 nan 0.000 0.542 28 E N 0.091 120.281 120.200 -0.018 0.000 2.150 28 E HA -0.061 4.289 4.350 0.000 0.000 0.193 28 E C 2.441 179.056 176.600 0.025 0.000 0.985 28 E CA 0.371 56.777 56.400 0.010 0.000 0.814 28 E CB -0.299 29.416 29.700 0.025 0.000 0.752 28 E HN 0.375 nan 8.360 nan 0.000 0.466 29 L N 1.259 122.491 121.223 0.014 0.000 2.017 29 L HA -0.113 4.227 4.340 0.000 0.000 0.208 29 L C 2.185 179.094 176.870 0.065 0.000 1.073 29 L CA 1.382 56.248 54.840 0.044 0.000 0.745 29 L CB -0.603 41.462 42.059 0.011 0.000 0.894 29 L HN 0.029 nan 8.230 nan 0.000 0.432 30 I N -0.482 120.041 120.570 -0.078 0.000 2.127 30 I HA -0.354 3.816 4.170 0.000 0.000 0.241 30 I C 2.560 178.635 176.117 -0.070 0.000 1.075 30 I CA 1.743 62.956 61.300 -0.146 0.000 1.334 30 I CB -0.493 37.291 38.000 -0.360 0.000 1.040 30 I HN 0.300 nan 8.210 nan 0.000 0.405 31 K N 1.195 121.565 120.400 -0.051 0.000 2.063 31 K HA -0.174 4.146 4.320 0.000 0.000 0.208 31 K C 2.136 178.747 176.600 0.019 0.000 1.048 31 K CA 1.689 57.963 56.287 -0.022 0.000 0.928 31 K CB -0.439 32.056 32.500 -0.009 0.000 0.713 31 K HN 0.392 nan 8.250 nan 0.000 0.442 32 G N 1.397 110.249 108.800 0.086 0.000 2.476 32 G HA2 -0.263 3.697 3.960 0.000 0.000 0.218 32 G HA3 -0.263 3.697 3.960 0.000 0.000 0.218 32 G C 1.477 176.493 174.900 0.194 0.000 1.164 32 G CA 1.131 46.360 45.100 0.215 0.000 0.768 32 G HN 0.246 nan 8.290 nan 0.000 0.560 33 L N -0.137 121.143 121.223 0.095 0.000 2.012 33 L HA -0.100 4.240 4.340 0.000 0.000 0.210 33 L C 3.190 180.085 176.870 0.042 0.000 1.073 33 L CA 1.333 56.183 54.840 0.016 0.000 0.748 33 L CB -0.457 41.507 42.059 -0.158 0.000 0.891 33 L HN 0.157 nan 8.230 nan 0.000 0.431 34 R N 0.051 120.557 120.500 0.010 0.000 2.096 34 R HA -0.178 4.162 4.340 0.000 0.000 0.240 34 R C 2.147 178.502 176.300 0.092 0.000 1.139 34 R CA 1.736 57.867 56.100 0.052 0.000 0.952 34 R CB -0.640 29.638 30.300 -0.036 0.000 0.854 34 R HN 0.464 nan 8.270 nan 0.000 0.436 35 N N -0.200 118.436 118.700 -0.108 0.000 2.106 35 N HA -0.136 4.604 4.740 0.000 0.000 0.188 35 N C 1.310 176.541 175.510 -0.465 0.000 1.029 35 N CA 1.526 54.334 53.050 -0.403 0.000 0.848 35 N CB -0.135 37.828 38.487 -0.873 0.000 1.007 35 N HN 0.330 nan 8.380 nan 0.000 0.423 36 Y N -0.771 119.525 120.300 -0.007 0.000 2.426 36 Y HA 0.423 4.973 4.550 0.000 0.000 0.249 36 Y C 1.393 177.125 175.900 -0.280 0.000 1.103 36 Y CA 0.098 58.147 58.100 -0.086 0.000 1.256 36 Y CB 0.358 38.808 38.460 -0.017 0.000 1.208 36 Y HN 0.054 nan 8.280 nan 0.000 0.519 37 G N 1.255 109.863 108.800 -0.319 0.000 2.756 37 G HA2 -0.147 3.813 3.960 0.000 0.000 0.678 37 G HA3 -0.147 3.813 3.960 0.000 0.000 0.678 37 G C -2.972 171.892 174.900 -0.061 0.000 1.349 37 G CA -1.036 43.784 45.100 -0.467 0.000 0.847 37 G HN -0.041 nan 8.290 nan 0.000 0.548 38 P HA 0.207 nan 4.420 nan 0.000 0.274 38 P C 0.626 178.008 177.300 0.137 0.000 1.256 38 P CA -0.223 62.961 63.100 0.139 0.000 0.795 38 P CB 0.572 32.408 31.700 0.227 0.000 1.038 39 Y N 0.300 120.654 120.300 0.089 0.000 2.114 39 Y HA -0.140 4.410 4.550 0.000 0.000 0.282 39 Y C 0.977 176.906 175.900 0.048 0.000 1.165 39 Y CA 1.728 59.880 58.100 0.086 0.000 1.148 39 Y CB 0.239 38.779 38.460 0.133 0.000 0.972 39 Y HN 0.403 nan 8.280 nan 0.000 0.504 40 E N 0.005 120.181 120.200 -0.039 0.000 2.260 40 E HA 0.383 4.733 4.350 0.000 0.000 0.266 40 E C -1.464 175.102 176.600 -0.057 0.000 0.887 40 E CA -0.663 55.671 56.400 -0.110 0.000 0.777 40 E CB 1.597 31.256 29.700 -0.067 0.000 1.205 40 E HN -0.090 nan 8.360 nan 0.000 0.414 41 V N 5.752 125.639 119.914 -0.046 0.000 2.740 41 V HA 0.169 4.290 4.120 0.000 0.000 0.303 41 V C -1.796 174.262 176.094 -0.061 0.000 1.054 41 V CA -1.007 61.278 62.300 -0.025 0.000 1.106 41 V CB 0.524 32.347 31.823 0.000 0.000 0.957 41 V HN 0.670 nan 8.190 nan 0.000 0.486 42 P HA 0.179 nan 4.420 nan 0.000 0.275 42 P C -0.638 176.616 177.300 -0.077 0.000 1.228 42 P CA -0.304 62.730 63.100 -0.110 0.000 0.786 42 P CB 0.624 32.220 31.700 -0.173 0.000 0.927 43 S N 2.540 118.199 115.700 -0.067 0.000 2.475 43 S HA 0.511 4.981 4.470 0.000 0.000 0.281 43 S C 0.160 174.721 174.600 -0.065 0.000 1.198 43 S CA -0.833 57.335 58.200 -0.053 0.000 1.063 43 S CB 0.288 63.462 63.200 -0.043 0.000 0.972 43 S HN 0.288 nan 8.310 nan 0.000 0.486 44 L N 2.655 123.844 121.223 -0.056 0.000 2.330 44 L HA 0.508 4.848 4.340 0.000 0.000 0.271 44 L C 1.256 178.077 176.870 -0.080 0.000 1.013 44 L CA -0.752 54.055 54.840 -0.056 0.000 0.816 44 L CB 1.928 43.970 42.059 -0.027 0.000 1.287 44 L HN 0.802 nan 8.230 nan 0.000 0.435 45 K N 0.737 121.061 120.400 -0.125 0.000 2.214 45 K HA 0.007 4.327 4.320 0.000 0.000 0.201 45 K C 1.232 177.597 176.600 -0.392 0.000 1.049 45 K CA 0.846 56.950 56.287 -0.305 0.000 0.978 45 K CB 0.145 32.369 32.500 -0.459 0.000 0.842 45 K HN 0.504 nan 8.250 nan 0.000 0.474 46 Y N 0.378 120.673 120.300 -0.008 0.000 2.436 46 Y HA 0.233 4.783 4.550 -0.000 0.000 0.288 46 Y C 0.173 176.080 175.900 0.011 0.000 1.112 46 Y CA 0.147 58.249 58.100 0.004 0.000 1.220 46 Y CB 0.123 38.588 38.460 0.009 0.000 1.073 46 Y HN 0.118 nan 8.280 nan 0.000 0.552 47 N N 0.756 119.539 118.700 0.139 0.000 2.758 47 N HA -0.228 4.512 4.740 0.000 0.000 0.248 47 N C -0.648 174.932 175.510 0.117 0.000 1.076 47 N CA 0.898 54.008 53.050 0.100 0.000 0.696 47 N CB -0.995 37.538 38.487 0.077 0.000 0.979 47 N HN 0.507 nan 8.380 nan 0.000 0.550 48 Q N -0.108 119.777 119.800 0.141 0.000 2.309 48 Q HA 0.699 5.039 4.340 0.000 0.000 0.273 48 Q C -1.681 174.387 176.000 0.113 0.000 1.040 48 Q CA -0.750 55.124 55.803 0.117 0.000 0.834 48 Q CB 1.339 30.140 28.738 0.105 0.000 1.345 48 Q HN 0.163 nan 8.270 nan 0.000 0.414 49 I N 1.907 122.548 120.570 0.119 0.000 2.730 49 I HA 0.765 4.935 4.170 0.000 0.000 0.298 49 I C -0.762 175.440 176.117 0.142 0.000 1.089 49 I CA -0.774 60.614 61.300 0.148 0.000 1.041 49 I CB 1.829 39.953 38.000 0.206 0.000 1.235 49 I HN 0.814 nan 8.210 nan 0.000 0.423 50 A N 5.347 128.250 122.820 0.140 0.000 2.305 50 A HA 0.715 5.035 4.320 0.000 0.000 0.322 50 A C -1.043 176.627 177.584 0.143 0.000 1.187 50 A CA -0.455 51.697 52.037 0.191 0.000 0.825 50 A CB 1.123 20.221 19.000 0.163 0.000 1.164 50 A HN 0.562 nan 8.150 nan 0.000 0.498 51 L N 3.511 124.840 121.223 0.177 0.000 2.287 51 L HA 0.634 4.974 4.340 0.000 0.000 0.287 51 L C -0.901 176.110 176.870 0.235 0.000 1.022 51 L CA -0.075 54.855 54.840 0.149 0.000 0.814 51 L CB 0.747 42.875 42.059 0.115 0.000 1.217 51 L HN 0.587 nan 8.230 nan 0.000 0.420 52 I N 5.649 126.325 120.570 0.177 0.000 2.389 52 I HA 0.477 4.647 4.170 0.000 0.000 0.288 52 I C -0.810 175.435 176.117 0.214 0.000 0.999 52 I CA -0.565 60.837 61.300 0.170 0.000 1.129 52 I CB 1.204 39.255 38.000 0.085 0.000 1.288 52 I HN 0.818 nan 8.210 nan 0.000 0.444 53 H N 2.894 121.948 119.070 -0.026 0.000 2.948 53 H HA 0.359 4.915 4.556 0.000 0.000 0.315 53 H C -1.116 173.719 175.328 -0.822 0.000 1.360 53 H CA -1.169 54.727 56.048 -0.254 0.000 1.125 53 H CB 0.892 30.556 29.762 -0.162 0.000 1.844 53 H HN 0.504 nan 8.280 nan 0.000 0.529 54 N N -0.298 117.902 118.700 -0.834 0.000 2.338 54 N HA 0.166 4.906 4.740 0.000 0.000 0.251 54 N C -0.864 174.385 175.510 -0.434 0.000 1.199 54 N CA -0.621 51.910 53.050 -0.864 0.000 0.879 54 N CB 0.397 38.252 38.487 -1.052 0.000 1.159 54 N HN 0.414 nan 8.380 nan 0.000 0.514 55 N N 1.672 120.275 118.700 -0.162 0.000 2.791 55 N HA 0.002 4.742 4.740 0.000 0.000 0.265 55 N C 0.024 175.489 175.510 -0.075 0.000 1.580 55 N CA -0.081 52.864 53.050 -0.175 0.000 0.809 55 N CB 1.394 39.672 38.487 -0.347 0.000 1.178 55 N HN 0.383 nan 8.380 nan 0.000 0.499 56 Q N 0.161 119.808 119.800 -0.254 0.000 2.181 56 Q HA -0.057 4.283 4.340 0.000 0.000 0.205 56 Q C 0.184 175.834 176.000 -0.583 0.000 0.980 56 Q CA 1.687 57.216 55.803 -0.456 0.000 0.862 56 Q CB 0.112 28.328 28.738 -0.869 0.000 0.905 56 Q HN 0.434 nan 8.270 nan 0.000 0.429 57 F N -0.201 119.747 119.950 -0.003 0.000 2.664 57 F HA 0.228 4.755 4.527 -0.000 0.000 0.303 57 F C 0.784 176.582 175.800 -0.003 0.000 1.092 57 F CA -0.549 57.447 58.000 -0.007 0.000 1.305 57 F CB 0.595 39.586 39.000 -0.014 0.000 1.054 57 F HN -0.141 nan 8.300 nan 0.000 0.565 58 S N 0.058 115.808 115.700 0.082 0.000 2.498 58 S HA 0.019 4.489 4.470 0.000 0.000 0.281 58 S C 1.513 176.141 174.600 0.047 0.000 1.265 58 S CA -0.168 58.083 58.200 0.085 0.000 1.071 58 S CB 0.856 64.118 63.200 0.104 0.000 0.894 58 S HN 0.257 nan 8.310 nan 0.000 0.491 59 S N 4.710 120.440 115.700 0.051 0.000 2.359 59 S HA -0.097 4.373 4.470 0.000 0.000 0.224 59 S C 1.780 176.373 174.600 -0.013 0.000 1.035 59 S CA 1.501 59.711 58.200 0.017 0.000 1.018 59 S CB -0.463 62.745 63.200 0.013 0.000 0.876 59 S HN 0.767 nan 8.310 nan 0.000 0.448 60 L N 0.520 121.736 121.223 -0.013 0.000 2.046 60 L HA -0.115 4.225 4.340 0.000 0.000 0.208 60 L C 2.174 179.003 176.870 -0.068 0.000 1.077 60 L CA 1.204 56.009 54.840 -0.059 0.000 0.747 60 L CB -0.486 41.506 42.059 -0.111 0.000 0.896 60 L HN 0.317 nan 8.230 nan 0.000 0.432 61 I N -0.429 120.109 120.570 -0.054 0.000 2.315 61 I HA -0.278 3.892 4.170 0.000 0.000 0.248 61 I C 2.436 178.464 176.117 -0.149 0.000 1.117 61 I CA 0.838 62.049 61.300 -0.149 0.000 1.404 61 I CB -0.394 37.419 38.000 -0.312 0.000 1.071 61 I HN 0.336 nan 8.210 nan 0.000 0.419 62 N N 0.826 119.466 118.700 -0.099 0.000 2.069 62 N HA -0.242 4.498 4.740 0.000 0.000 0.191 62 N C 1.874 177.356 175.510 -0.046 0.000 1.031 62 N CA 1.747 54.759 53.050 -0.064 0.000 0.852 62 N CB -0.056 38.413 38.487 -0.029 0.000 1.018 62 N HN 0.467 nan 8.380 nan 0.000 0.423 63 Q N 0.019 119.793 119.800 -0.044 0.000 2.119 63 Q HA -0.105 4.235 4.340 0.000 0.000 0.201 63 Q C 2.103 178.084 176.000 -0.032 0.000 0.972 63 Q CA 0.758 56.540 55.803 -0.036 0.000 0.847 63 Q CB -0.086 28.625 28.738 -0.045 0.000 0.903 63 Q HN 0.265 nan 8.270 nan 0.000 0.433 64 L N 1.385 122.578 121.223 -0.049 0.000 1.989 64 L HA -0.219 4.121 4.340 0.000 0.000 0.211 64 L C 2.225 179.092 176.870 -0.004 0.000 1.071 64 L CA 1.925 56.748 54.840 -0.027 0.000 0.749 64 L CB -0.381 41.647 42.059 -0.052 0.000 0.890 64 L HN 0.013 nan 8.230 nan 0.000 0.431 65 K N -1.138 119.244 120.400 -0.030 0.000 2.063 65 K HA -0.203 4.117 4.320 0.000 0.000 0.208 65 K C 2.336 178.943 176.600 0.012 0.000 1.048 65 K CA 1.625 57.905 56.287 -0.012 0.000 0.928 65 K CB -0.267 32.212 32.500 -0.034 0.000 0.713 65 K HN 0.498 nan 8.250 nan 0.000 0.442 66 S N 0.181 115.883 115.700 0.005 0.000 2.387 66 S HA -0.124 4.346 4.470 0.000 0.000 0.226 66 S C 1.933 176.551 174.600 0.030 0.000 1.026 66 S CA 0.947 59.156 58.200 0.014 0.000 0.972 66 S CB -0.072 63.129 63.200 0.003 0.000 0.814 66 S HN 0.366 nan 8.310 nan 0.000 0.477 67 Q N 0.104 119.924 119.800 0.033 0.000 2.079 67 Q HA -0.025 4.315 4.340 0.000 0.000 0.200 67 Q C 2.174 178.229 176.000 0.092 0.000 0.974 67 Q CA 1.676 57.514 55.803 0.057 0.000 0.840 67 Q CB -0.236 28.537 28.738 0.058 0.000 0.898 67 Q HN 0.622 nan 8.270 nan 0.000 0.430 68 I N -0.220 120.405 120.570 0.090 0.000 2.179 68 I HA -0.291 3.879 4.170 0.000 0.000 0.242 68 I C 2.583 178.769 176.117 0.114 0.000 1.088 68 I CA 0.885 62.253 61.300 0.114 0.000 1.357 68 I CB -0.322 37.730 38.000 0.086 0.000 1.051 68 I HN 0.150 nan 8.210 nan 0.000 0.409 69 S N 0.160 115.910 115.700 0.084 0.000 2.370 69 S HA -0.233 4.237 4.470 0.000 0.000 0.226 69 S C 2.243 176.891 174.600 0.080 0.000 1.033 69 S CA 2.156 60.402 58.200 0.077 0.000 1.011 69 S CB -0.308 62.924 63.200 0.053 0.000 0.852 69 S HN 0.593 nan 8.310 nan 0.000 0.457 70 S N 0.213 115.956 115.700 0.072 0.000 2.414 70 S HA 0.080 4.550 4.470 0.000 0.000 0.227 70 S C 1.750 176.399 174.600 0.080 0.000 1.022 70 S CA 0.627 58.864 58.200 0.062 0.000 0.958 70 S CB -0.289 62.934 63.200 0.039 0.000 0.797 70 S HN 0.545 nan 8.310 nan 0.000 0.493 71 K N 0.675 121.152 120.400 0.128 0.000 2.116 71 K HA 0.206 4.526 4.320 0.000 0.000 0.203 71 K C 2.031 178.819 176.600 0.315 0.000 1.052 71 K CA 1.141 57.544 56.287 0.194 0.000 0.952 71 K CB -0.327 32.325 32.500 0.252 0.000 0.729 71 K HN 0.383 nan 8.250 nan 0.000 0.446 72 I N 1.633 122.383 120.570 0.300 0.000 2.151 72 I HA -0.331 3.839 4.170 0.000 0.000 0.243 72 I C 2.228 178.454 176.117 0.182 0.000 1.080 72 I CA 1.655 63.129 61.300 0.291 0.000 1.339 72 I CB -0.277 37.824 38.000 0.168 0.000 1.039 72 I HN 0.244 nan 8.210 nan 0.000 0.409 73 D N 0.412 120.867 120.400 0.092 0.000 2.091 73 D HA -0.170 4.470 4.640 0.000 0.000 0.199 73 D C 2.086 178.332 176.300 -0.090 0.000 0.980 73 D CA 1.409 55.413 54.000 0.007 0.000 0.831 73 D CB 0.152 40.999 40.800 0.078 0.000 0.987 73 D HN 0.273 nan 8.370 nan 0.000 0.460 74 E N -0.880 119.287 120.200 -0.056 0.000 2.190 74 E HA 0.004 4.354 4.350 0.000 0.000 0.191 74 E C 2.101 178.582 176.600 -0.199 0.000 0.978 74 E CA 0.322 56.632 56.400 -0.149 0.000 0.839 74 E CB 0.582 30.240 29.700 -0.069 0.000 0.787 74 E HN 0.145 nan 8.360 nan 0.000 0.473 75 V N -0.585 119.244 119.914 -0.141 0.000 2.575 75 V HA -0.090 4.030 4.120 0.000 0.000 0.242 75 V C 1.229 177.109 176.094 -0.358 0.000 1.045 75 V CA 1.098 63.211 62.300 -0.312 0.000 1.065 75 V CB -0.270 31.267 31.823 -0.477 0.000 0.717 75 V HN 0.355 nan 8.190 nan 0.000 0.467 76 W N -1.304 120.070 121.300 0.123 0.000 3.077 76 W HA 0.307 4.967 4.660 0.000 0.000 0.266 76 W C 1.104 177.685 176.519 0.103 0.000 1.300 76 W CA 0.063 57.468 57.345 0.100 0.000 1.586 76 W CB -0.189 29.283 29.460 0.020 0.000 1.103 76 W HN 0.339 nan 8.180 nan 0.000 0.652 77 H N -0.493 118.542 119.070 -0.057 0.000 2.820 77 H HA -0.182 4.374 4.556 0.000 0.000 0.295 77 H C -0.114 174.912 175.328 -0.504 0.000 1.187 77 H CA 0.921 56.763 56.048 -0.343 0.000 1.144 77 H CB -2.051 27.641 29.762 -0.115 0.000 1.354 77 H HN 0.170 nan 8.280 nan 0.000 0.395 78 I N 2.581 123.028 120.570 -0.206 0.000 2.281 78 I HA 0.122 4.292 4.170 0.000 0.000 0.293 78 I C 0.851 176.870 176.117 -0.164 0.000 1.085 78 I CA -0.070 61.141 61.300 -0.149 0.000 1.257 78 I CB 0.538 38.527 38.000 -0.018 0.000 1.430 78 I HN 0.101 nan 8.210 nan 0.000 0.489 79 H N 6.231 125.339 119.070 0.064 0.000 2.483 79 H HA 0.293 4.849 4.556 0.000 0.000 0.338 79 H C 0.472 175.823 175.328 0.038 0.000 1.152 79 H CA -0.501 55.573 56.048 0.042 0.000 1.264 79 H CB 1.169 30.951 29.762 0.034 0.000 1.510 79 H HN 0.526 nan 8.280 nan 0.000 0.530 80 N N 0.649 119.452 118.700 0.172 0.000 2.721 80 N HA -0.181 4.559 4.740 0.000 0.000 0.249 80 N C -0.243 175.317 175.510 0.083 0.000 1.072 80 N CA 0.494 53.606 53.050 0.102 0.000 0.710 80 N CB -1.009 37.529 38.487 0.085 0.000 0.993 80 N HN 0.421 nan 8.380 nan 0.000 0.547 81 I N 0.651 121.270 120.570 0.082 0.000 2.581 81 I HA 0.150 4.320 4.170 0.000 0.000 0.288 81 I C 0.850 177.009 176.117 0.071 0.000 1.047 81 I CA -0.061 61.284 61.300 0.075 0.000 1.374 81 I CB 0.671 38.716 38.000 0.075 0.000 1.423 81 I HN -0.041 nan 8.210 nan 0.000 0.549 82 N N 5.943 124.686 118.700 0.071 0.000 2.421 82 N HA 0.482 5.222 4.740 0.000 0.000 0.285 82 N C -0.542 175.009 175.510 0.069 0.000 1.027 82 N CA -0.413 52.673 53.050 0.061 0.000 0.918 82 N CB 2.295 40.814 38.487 0.053 0.000 1.152 82 N HN 0.405 nan 8.380 nan 0.000 0.485 83 I N 1.330 121.936 120.570 0.059 0.000 2.312 83 I HA 0.167 4.337 4.170 0.000 0.000 0.290 83 I C 0.427 176.568 176.117 0.041 0.000 1.008 83 I CA -0.522 60.817 61.300 0.066 0.000 1.226 83 I CB 0.943 38.981 38.000 0.064 0.000 1.371 83 I HN 0.393 nan 8.210 nan 0.000 0.468 84 S N 4.402 120.137 115.700 0.057 0.000 2.565 84 S HA 0.574 5.044 4.470 0.000 0.000 0.290 84 S C -0.551 174.017 174.600 -0.054 0.000 1.150 84 S CA -0.944 57.239 58.200 -0.028 0.000 1.058 84 S CB 1.868 65.066 63.200 -0.003 0.000 1.032 84 S HN 0.552 nan 8.310 nan 0.000 0.510 85 E N 0.591 120.650 120.200 -0.235 0.000 2.202 85 E HA 0.563 4.913 4.350 0.000 0.000 0.272 85 E C -1.562 174.741 176.600 -0.495 0.000 0.951 85 E CA -0.547 55.754 56.400 -0.166 0.000 0.813 85 E CB 1.285 30.944 29.700 -0.068 0.000 1.151 85 E HN 0.609 nan 8.360 nan 0.000 0.398 86 F N 2.358 122.232 119.950 -0.127 0.000 2.536 86 F HA 0.362 4.889 4.527 -0.000 0.000 0.322 86 F C -0.489 175.136 175.800 -0.292 0.000 1.144 86 F CA -0.954 56.951 58.000 -0.157 0.000 0.924 86 F CB 1.122 40.070 39.000 -0.087 0.000 1.181 86 F HN 0.177 nan 8.300 nan 0.000 0.438 87 I N 4.390 124.843 120.570 -0.194 0.000 2.336 87 I HA 0.241 4.411 4.170 0.000 0.000 0.292 87 I C -0.366 175.647 176.117 -0.173 0.000 0.991 87 I CA -1.065 60.004 61.300 -0.385 0.000 1.227 87 I CB 0.624 38.369 38.000 -0.425 0.000 1.366 87 I HN 0.523 nan 8.210 nan 0.000 0.466 88 Y N 3.324 123.518 120.300 -0.177 0.000 2.453 88 Y HA 0.570 5.120 4.550 0.000 0.000 0.326 88 Y C 0.178 176.006 175.900 -0.119 0.000 1.186 88 Y CA -0.997 57.027 58.100 -0.127 0.000 1.200 88 Y CB 1.161 39.548 38.460 -0.123 0.000 1.247 88 Y HN 0.471 nan 8.280 nan 0.000 0.482 89 D N 0.163 120.630 120.400 0.112 0.000 2.500 89 D HA 0.059 4.699 4.640 0.000 0.000 0.217 89 D C -0.447 175.905 176.300 0.087 0.000 1.159 89 D CA 0.333 54.346 54.000 0.023 0.000 0.828 89 D CB 0.928 41.722 40.800 -0.010 0.000 1.039 89 D HN 0.444 nan 8.370 nan 0.000 0.512 90 S N 1.452 117.254 115.700 0.169 0.000 2.538 90 S HA 0.432 4.902 4.470 0.000 0.000 0.288 90 S C -2.793 171.902 174.600 0.158 0.000 1.108 90 S CA -1.366 56.934 58.200 0.167 0.000 0.971 90 S CB 2.395 65.695 63.200 0.166 0.000 1.041 90 S HN -0.244 nan 8.310 nan 0.000 0.483 91 P HA 0.359 nan 4.420 nan 0.000 0.214 91 P C -1.013 175.913 177.300 -0.623 0.000 1.826 91 P CA -0.049 62.938 63.100 -0.188 0.000 0.977 91 P CB -0.546 31.056 31.700 -0.163 0.000 1.930 92 H N -0.625 118.412 119.070 -0.055 0.000 2.985 92 H HA 0.118 4.674 4.556 0.000 0.000 0.360 92 H C 0.449 175.745 175.328 -0.054 0.000 1.221 92 H CA -0.661 55.376 56.048 -0.019 0.000 1.121 92 H CB 1.053 30.826 29.762 0.019 0.000 1.854 92 H HN -0.059 nan 8.280 nan 0.000 0.551 93 F N 1.953 121.913 119.950 0.016 0.000 2.063 93 F HA -0.272 4.255 4.527 0.000 0.000 0.298 93 F C 1.725 177.469 175.800 -0.094 0.000 1.109 93 F CA 2.209 60.173 58.000 -0.060 0.000 1.212 93 F CB 0.020 39.000 39.000 -0.033 0.000 0.973 93 F HN 0.531 nan 8.300 nan 0.000 0.480 94 D N -0.951 119.437 120.400 -0.020 0.000 2.178 94 D HA -0.158 4.483 4.640 0.000 0.000 0.202 94 D C 2.395 178.576 176.300 -0.198 0.000 0.974 94 D CA 1.466 55.387 54.000 -0.133 0.000 0.841 94 D CB -0.329 40.494 40.800 0.038 0.000 0.953 94 D HN 0.387 nan 8.370 nan 0.000 0.478 95 S N 0.296 115.909 115.700 -0.144 0.000 2.395 95 S HA -0.030 4.440 4.470 0.000 0.000 0.225 95 S C 2.146 176.613 174.600 -0.222 0.000 1.027 95 S CA 0.125 58.253 58.200 -0.120 0.000 0.965 95 S CB -0.031 63.158 63.200 -0.018 0.000 0.812 95 S HN 0.110 nan 8.310 nan 0.000 0.482 96 I N 1.632 121.948 120.570 -0.425 0.000 2.202 96 I HA -0.123 4.047 4.170 0.000 0.000 0.242 96 I C 2.569 178.417 176.117 -0.449 0.000 1.091 96 I CA 1.518 62.451 61.300 -0.612 0.000 1.368 96 I CB -0.350 37.136 38.000 -0.857 0.000 1.058 96 I HN 0.333 nan 8.210 nan 0.000 0.410 97 K N 0.925 120.983 120.400 -0.570 0.000 2.113 97 K HA -0.261 4.059 4.320 0.000 0.000 0.208 97 K C 2.274 178.672 176.600 -0.336 0.000 1.047 97 K CA 2.011 57.953 56.287 -0.575 0.000 0.928 97 K CB -0.235 31.660 32.500 -1.008 0.000 0.716 97 K HN 0.223 nan 8.250 nan 0.000 0.446 98 S N -0.203 115.333 115.700 -0.273 0.000 2.368 98 S HA -0.170 4.300 4.470 0.000 0.000 0.225 98 S C 1.944 176.461 174.600 -0.138 0.000 1.030 98 S CA 1.148 59.250 58.200 -0.163 0.000 0.999 98 S CB -0.281 62.852 63.200 -0.112 0.000 0.844 98 S HN 0.408 nan 8.310 nan 0.000 0.459 99 Q N 0.700 120.420 119.800 -0.134 0.000 2.119 99 Q HA 0.032 4.372 4.340 0.000 0.000 0.201 99 Q C 2.483 178.306 176.000 -0.296 0.000 0.972 99 Q CA 1.157 56.885 55.803 -0.126 0.000 0.847 99 Q CB -1.114 27.632 28.738 0.014 0.000 0.903 99 Q HN 0.512 nan 8.270 nan 0.000 0.433 100 V N 2.094 121.860 119.914 -0.246 0.000 2.252 100 V HA -0.279 3.841 4.120 0.000 0.000 0.249 100 V C 1.798 177.757 176.094 -0.225 0.000 1.056 100 V CA 2.219 64.381 62.300 -0.230 0.000 1.022 100 V CB -0.550 31.196 31.823 -0.128 0.000 0.641 100 V HN 0.279 nan 8.190 nan 0.000 0.445 101 D N 0.011 120.320 120.400 -0.153 0.000 2.104 101 D HA -0.146 4.494 4.640 0.000 0.000 0.194 101 D C 2.039 178.232 176.300 -0.179 0.000 0.994 101 D CA 1.255 55.186 54.000 -0.115 0.000 0.830 101 D CB -0.531 40.228 40.800 -0.068 0.000 0.959 101 D HN 0.392 nan 8.370 nan 0.000 0.452 102 N N 0.795 119.364 118.700 -0.219 0.000 2.149 102 N HA -0.140 4.600 4.740 0.000 0.000 0.188 102 N C 1.684 176.933 175.510 -0.436 0.000 1.019 102 N CA 1.308 54.220 53.050 -0.230 0.000 0.857 102 N CB -0.362 38.045 38.487 -0.133 0.000 0.997 102 N HN 0.166 nan 8.380 nan 0.000 0.426 103 A N 0.986 123.333 122.820 -0.788 0.000 1.872 103 A HA 0.012 4.332 4.320 0.000 0.000 0.214 103 A C 2.300 179.645 177.584 -0.398 0.000 1.187 103 A CA 0.757 52.251 52.037 -0.905 0.000 0.614 103 A CB -0.606 17.842 19.000 -0.920 0.000 0.826 103 A HN 0.207 nan 8.150 nan 0.000 0.442 104 I N -0.292 120.096 120.570 -0.305 0.000 2.454 104 I HA -0.215 3.955 4.170 0.000 0.000 0.254 104 I C 2.001 178.006 176.117 -0.186 0.000 1.156 104 I CA 1.725 62.895 61.300 -0.217 0.000 1.433 104 I CB -0.236 37.660 38.000 -0.173 0.000 1.082 104 I HN 0.322 nan 8.210 nan 0.000 0.432 105 D N -0.055 120.249 120.400 -0.161 0.000 2.249 105 D HA -0.113 4.527 4.640 0.000 0.000 0.205 105 D C 2.063 178.304 176.300 -0.098 0.000 0.962 105 D CA 0.906 54.844 54.000 -0.104 0.000 0.860 105 D CB 0.193 40.950 40.800 -0.072 0.000 0.955 105 D HN 0.010 nan 8.370 nan 0.000 0.505 106 T N -0.888 113.601 114.554 -0.108 0.000 2.962 106 T HA 0.129 4.479 4.350 0.000 0.000 0.270 106 T C 0.836 175.421 174.700 -0.193 0.000 1.088 106 T CA 1.160 63.220 62.100 -0.067 0.000 1.127 106 T CB -0.318 68.583 68.868 0.055 0.000 0.883 106 T HN 0.402 nan 8.240 nan 0.000 0.493 107 G N 1.068 109.634 108.800 -0.391 0.000 2.830 107 G HA2 0.000 3.960 3.960 0.000 0.000 0.298 107 G HA3 0.000 3.960 3.960 0.000 0.000 0.298 107 G C -0.403 173.861 174.900 -1.059 0.000 1.031 107 G CA -0.323 44.186 45.100 -0.985 0.000 1.179 107 G HN 0.987 nan 8.290 nan 0.000 0.527 108 V N -1.225 118.212 119.914 -0.795 0.000 2.962 108 V HA 0.791 4.911 4.120 0.000 0.000 0.313 108 V C 0.603 176.693 176.094 -0.007 0.000 1.099 108 V CA -0.444 61.691 62.300 -0.276 0.000 0.971 108 V CB 2.232 33.990 31.823 -0.109 0.000 1.028 108 V HN 0.242 nan 8.190 nan 0.000 0.430 109 D N 1.898 122.387 120.400 0.148 0.000 2.289 109 D HA 0.314 4.954 4.640 0.000 0.000 0.207 109 D C 0.782 177.118 176.300 0.061 0.000 0.966 109 D CA 1.866 55.949 54.000 0.139 0.000 0.868 109 D CB 0.928 41.780 40.800 0.086 0.000 0.943 109 D HN 1.056 nan 8.370 nan 0.000 0.514 110 G N -0.257 108.604 108.800 0.102 0.000 2.523 110 G HA2 0.528 4.489 3.960 0.000 0.000 0.291 110 G HA3 0.528 4.489 3.960 0.000 0.000 0.291 110 G C -1.749 173.280 174.900 0.216 0.000 1.450 110 G CA -0.732 44.480 45.100 0.187 0.000 0.790 110 G HN 0.000 nan 8.290 nan 0.000 0.496 111 I N 0.713 121.400 120.570 0.196 0.000 2.498 111 I HA 0.415 4.585 4.170 0.000 0.000 0.290 111 I C -0.192 175.900 176.117 -0.042 0.000 1.032 111 I CA -0.664 60.670 61.300 0.056 0.000 1.073 111 I CB 2.222 40.214 38.000 -0.015 0.000 1.251 111 I HN 0.238 nan 8.210 nan 0.000 0.426 112 M N 7.421 126.942 119.600 -0.131 0.000 2.066 112 M HA 0.396 4.876 4.480 0.000 0.000 0.340 112 M C -1.234 174.994 176.300 -0.121 0.000 1.053 112 M CA -0.763 54.402 55.300 -0.225 0.000 0.983 112 M CB 1.700 34.133 32.600 -0.279 0.000 1.520 112 M HN 0.256 nan 8.290 nan 0.000 0.428 113 L N 5.482 126.594 121.223 -0.186 0.000 2.319 113 L HA 0.541 4.881 4.340 0.000 0.000 0.281 113 L C -1.041 175.716 176.870 -0.188 0.000 1.005 113 L CA -0.619 54.060 54.840 -0.268 0.000 0.828 113 L CB 1.590 43.252 42.059 -0.661 0.000 1.227 113 L HN 0.454 nan 8.230 nan 0.000 0.415 114 V N 6.628 126.541 119.914 -0.001 0.000 2.389 114 V HA 0.292 4.412 4.120 0.000 0.000 0.264 114 V C 0.706 176.879 176.094 0.130 0.000 1.049 114 V CA -0.461 61.892 62.300 0.089 0.000 0.932 114 V CB 0.480 32.385 31.823 0.136 0.000 1.011 114 V HN 0.665 nan 8.190 nan 0.000 0.475 115 L N 7.716 128.998 121.223 0.099 0.000 2.453 115 L HA 0.293 4.633 4.340 0.000 0.000 0.261 115 L C -0.986 175.995 176.870 0.185 0.000 1.179 115 L CA -1.276 53.633 54.840 0.115 0.000 0.813 115 L CB 0.916 43.054 42.059 0.131 0.000 1.110 115 L HN 0.400 nan 8.230 nan 0.000 0.466 116 P HA -0.040 nan 4.420 nan 0.000 0.224 116 P C 0.380 177.800 177.300 0.199 0.000 1.159 116 P CA 0.876 64.071 63.100 0.157 0.000 0.824 116 P CB 0.410 32.170 31.700 0.101 0.000 0.833 117 E N -3.208 117.093 120.200 0.168 0.000 2.662 117 E HA 0.072 4.422 4.350 0.000 0.000 0.205 117 E C -0.715 176.038 176.600 0.254 0.000 1.003 117 E CA -0.312 56.202 56.400 0.190 0.000 1.685 117 E CB 0.501 30.289 29.700 0.146 0.000 2.386 117 E HN -0.046 nan 8.360 nan 0.000 1.092 118 Y N 0.937 121.277 120.300 0.067 0.000 2.849 118 Y HA 0.086 4.636 4.550 0.000 0.000 0.134 118 Y C -2.197 173.730 175.900 0.045 0.000 2.368 118 Y CA -0.305 57.825 58.100 0.049 0.000 1.245 118 Y CB -0.857 37.629 38.460 0.043 0.000 1.899 118 Y HN 0.259 nan 8.280 nan 0.000 0.266 119 N N 4.613 123.001 118.700 -0.520 0.000 3.112 119 N HA 0.218 4.958 4.740 0.000 0.000 0.231 119 N C 0.040 175.360 175.510 -0.317 0.000 1.385 119 N CA 0.430 53.251 53.050 -0.382 0.000 0.790 119 N CB 1.013 39.416 38.487 -0.139 0.000 1.563 119 N HN 0.617 nan 8.380 nan 0.000 0.613 120 T N 1.526 115.805 114.554 -0.460 0.000 2.701 120 T HA 0.004 4.354 4.350 0.000 0.000 0.263 120 T C -1.144 173.348 174.700 -0.346 0.000 1.040 120 T CA 1.504 63.407 62.100 -0.329 0.000 1.147 120 T CB -0.460 68.212 68.868 -0.327 0.000 0.865 120 T HN 0.390 nan 8.240 nan 0.000 0.426 121 P HA -0.077 nan 4.420 nan 0.000 0.216 121 P C 1.617 178.889 177.300 -0.047 0.000 1.154 121 P CA 0.721 63.616 63.100 -0.341 0.000 0.865 121 P CB -0.162 31.462 31.700 -0.128 0.000 0.789 122 L N -1.902 119.313 121.223 -0.013 0.000 2.056 122 L HA -0.136 4.204 4.340 0.000 0.000 0.207 122 L C 2.436 179.391 176.870 0.142 0.000 1.078 122 L CA 1.594 56.487 54.840 0.089 0.000 0.749 122 L CB -1.478 40.616 42.059 0.058 0.000 0.901 122 L HN -0.103 nan 8.230 nan 0.000 0.433 123 Y N -0.539 119.748 120.300 -0.021 0.000 2.070 123 Y HA -0.363 4.187 4.550 0.000 0.000 0.280 123 Y C 2.307 178.122 175.900 -0.140 0.000 1.148 123 Y CA 2.312 60.381 58.100 -0.052 0.000 1.125 123 Y CB -0.860 37.443 38.460 -0.261 0.000 0.975 123 Y HN 0.278 nan 8.280 nan 0.000 0.492 124 Y N 0.581 120.875 120.300 -0.011 0.000 2.224 124 Y HA -0.224 4.326 4.550 0.000 0.000 0.289 124 Y C 2.481 178.373 175.900 -0.013 0.000 1.146 124 Y CA 1.860 59.920 58.100 -0.067 0.000 1.182 124 Y CB -0.324 38.214 38.460 0.130 0.000 0.983 124 Y HN 0.100 nan 8.280 nan 0.000 0.524 125 K N 0.075 120.576 120.400 0.169 0.000 2.002 125 K HA -0.162 4.158 4.320 0.000 0.000 0.209 125 K C 2.006 178.856 176.600 0.417 0.000 1.048 125 K CA 1.511 57.917 56.287 0.199 0.000 0.930 125 K CB -0.486 32.010 32.500 -0.007 0.000 0.714 125 K HN 0.273 nan 8.250 nan 0.000 0.438 126 L N 0.985 122.448 121.223 0.401 0.000 2.046 126 L HA -0.207 4.133 4.340 0.000 0.000 0.208 126 L C 2.517 179.559 176.870 0.287 0.000 1.077 126 L CA 1.130 56.209 54.840 0.399 0.000 0.747 126 L CB -0.280 41.976 42.059 0.328 0.000 0.896 126 L HN 0.085 nan 8.230 nan 0.000 0.432 127 K N 0.298 120.644 120.400 -0.090 0.000 2.097 127 K HA -0.149 4.171 4.320 0.000 0.000 0.206 127 K C 2.282 178.780 176.600 -0.170 0.000 1.049 127 K CA 1.689 57.690 56.287 -0.476 0.000 0.933 127 K CB -0.225 31.562 32.500 -1.189 0.000 0.717 127 K HN 0.363 nan 8.250 nan 0.000 0.442 128 S N -0.904 114.791 115.700 -0.008 0.000 2.402 128 S HA -0.158 4.312 4.470 0.000 0.000 0.229 128 S C 2.078 176.680 174.600 0.004 0.000 1.021 128 S CA 0.743 58.977 58.200 0.057 0.000 0.974 128 S CB -0.762 62.560 63.200 0.203 0.000 0.800 128 S HN 0.401 nan 8.310 nan 0.000 0.484 129 Y N 2.061 122.261 120.300 -0.167 0.000 2.224 129 Y HA 0.121 4.671 4.550 0.000 0.000 0.289 129 Y C 1.943 177.671 175.900 -0.287 0.000 1.146 129 Y CA 1.038 58.820 58.100 -0.529 0.000 1.182 129 Y CB -0.406 37.816 38.460 -0.397 0.000 0.983 129 Y HN 0.234 nan 8.280 nan 0.000 0.524 130 L N -0.888 120.246 121.223 -0.148 0.000 2.095 130 L HA -0.156 4.184 4.340 0.000 0.000 0.204 130 L C 2.335 179.081 176.870 -0.207 0.000 1.080 130 L CA 0.921 55.648 54.840 -0.189 0.000 0.759 130 L CB -0.399 41.681 42.059 0.036 0.000 0.914 130 L HN 0.179 nan 8.230 nan 0.000 0.439 131 I N 0.162 120.618 120.570 -0.190 0.000 2.264 131 I HA -0.330 3.840 4.170 0.000 0.000 0.248 131 I C 1.978 177.917 176.117 -0.297 0.000 1.111 131 I CA 1.132 62.296 61.300 -0.226 0.000 1.382 131 I CB -0.422 37.409 38.000 -0.281 0.000 1.060 131 I HN 0.366 nan 8.210 nan 0.000 0.418 132 N N 0.197 118.711 118.700 -0.310 0.000 2.453 132 N HA -0.091 4.649 4.740 0.000 0.000 0.183 132 N C 1.741 177.062 175.510 -0.315 0.000 1.041 132 N CA 1.238 54.104 53.050 -0.307 0.000 0.900 132 N CB 0.057 38.365 38.487 -0.298 0.000 0.961 132 N HN 0.339 nan 8.380 nan 0.000 0.443 133 S N -0.333 115.157 115.700 -0.350 0.000 2.748 133 S HA 0.349 4.819 4.470 0.000 0.000 0.241 133 S C 0.684 175.162 174.600 -0.204 0.000 1.064 133 S CA -0.208 57.794 58.200 -0.330 0.000 0.892 133 S CB 1.497 64.394 63.200 -0.506 0.000 0.810 133 S HN 0.163 nan 8.310 nan 0.000 0.555 134 I N 1.418 121.890 120.570 -0.164 0.000 2.746 134 I HA 0.268 4.438 4.170 0.000 0.000 0.290 134 I C -3.196 172.898 176.117 -0.038 0.000 1.600 134 I CA -2.162 59.083 61.300 -0.092 0.000 1.019 134 I CB 2.182 40.128 38.000 -0.091 0.000 1.426 134 I HN -0.041 nan 8.210 nan 0.000 0.460 135 P HA 0.154 nan 4.420 nan 0.000 0.265 135 P C -1.283 176.133 177.300 0.194 0.000 1.193 135 P CA 0.188 63.317 63.100 0.049 0.000 0.765 135 P CB 0.565 32.243 31.700 -0.036 0.000 0.823 136 S N 1.787 117.625 115.700 0.230 0.000 2.588 136 S HA 0.715 5.185 4.470 0.000 0.000 0.275 136 S C -1.328 173.416 174.600 0.241 0.000 1.130 136 S CA -0.743 57.613 58.200 0.260 0.000 0.855 136 S CB 2.090 65.454 63.200 0.273 0.000 1.116 136 S HN 0.270 nan 8.310 nan 0.000 0.472 137 Q N 1.082 120.953 119.800 0.119 0.000 2.295 137 Q HA 0.611 4.951 4.340 0.000 0.000 0.259 137 Q C -2.134 174.011 176.000 0.242 0.000 0.966 137 Q CA -0.417 55.419 55.803 0.055 0.000 0.763 137 Q CB 0.687 29.194 28.738 -0.384 0.000 1.283 137 Q HN 0.611 nan 8.270 nan 0.000 0.445 138 F N 2.763 122.709 119.950 -0.005 0.000 2.370 138 F HA 0.675 5.202 4.527 0.000 0.000 0.324 138 F C 0.352 176.190 175.800 0.063 0.000 1.116 138 F CA -0.588 57.448 58.000 0.060 0.000 1.123 138 F CB 0.912 40.029 39.000 0.194 0.000 1.238 138 F HN 0.539 nan 8.300 nan 0.000 0.536 139 M N 1.606 121.368 119.600 0.270 0.000 2.578 139 M HA 0.429 4.909 4.480 0.000 0.000 0.276 139 M C -0.930 175.510 176.300 0.234 0.000 1.245 139 M CA -0.794 54.664 55.300 0.263 0.000 0.871 139 M CB 2.932 35.684 32.600 0.253 0.000 1.722 139 M HN 0.254 nan 8.290 nan 0.000 0.473 140 R N 0.927 121.572 120.500 0.241 0.000 2.343 140 R HA 0.241 4.581 4.340 0.000 0.000 0.320 140 R C 0.018 176.406 176.300 0.146 0.000 0.956 140 R CA -0.379 55.836 56.100 0.191 0.000 0.836 140 R CB 1.178 31.579 30.300 0.168 0.000 1.151 140 R HN 0.789 nan 8.270 nan 0.000 0.450 141 Y N 4.134 124.467 120.300 0.055 0.000 2.165 141 Y HA -0.272 4.278 4.550 0.000 0.000 0.286 141 Y C 1.726 177.623 175.900 -0.005 0.000 1.155 141 Y CA 2.449 60.554 58.100 0.009 0.000 1.164 141 Y CB 0.215 38.684 38.460 0.017 0.000 0.978 141 Y HN 0.622 nan 8.280 nan 0.000 0.513 142 D N -0.366 119.992 120.400 -0.070 0.000 2.264 142 D HA -0.195 4.445 4.640 0.000 0.000 0.208 142 D C 1.882 178.092 176.300 -0.150 0.000 0.966 142 D CA 1.459 55.376 54.000 -0.139 0.000 0.864 142 D CB -0.541 40.282 40.800 0.039 0.000 0.933 142 D HN 0.546 nan 8.370 nan 0.000 0.499 143 I N 0.326 120.836 120.570 -0.100 0.000 3.228 143 I HA 0.017 4.187 4.170 0.000 0.000 0.279 143 I C 0.948 176.963 176.117 -0.171 0.000 1.221 143 I CA -0.107 61.159 61.300 -0.057 0.000 1.458 143 I CB 0.188 38.236 38.000 0.080 0.000 1.105 143 I HN -0.155 nan 8.210 nan 0.000 0.445 144 L N 1.482 122.516 121.223 -0.315 0.000 2.543 144 L HA 0.010 4.350 4.340 0.000 0.000 0.285 144 L C 0.417 177.110 176.870 -0.295 0.000 1.236 144 L CA 0.404 54.986 54.840 -0.431 0.000 0.871 144 L CB -0.096 41.705 42.059 -0.431 0.000 1.121 144 L HN 0.262 nan 8.230 nan 0.000 0.501 145 S N 0.712 116.263 115.700 -0.248 0.000 2.547 145 S HA 0.219 4.689 4.470 0.000 0.000 0.270 145 S C 0.252 174.774 174.600 -0.129 0.000 1.150 145 S CA -0.966 57.140 58.200 -0.156 0.000 0.850 145 S CB 1.523 64.665 63.200 -0.097 0.000 1.118 145 S HN 0.633 nan 8.310 nan 0.000 0.461 146 N N 0.865 119.506 118.700 -0.098 0.000 2.149 146 N HA -0.159 4.581 4.740 0.000 0.000 0.188 146 N C 1.868 177.336 175.510 -0.070 0.000 1.019 146 N CA 1.226 54.228 53.050 -0.079 0.000 0.857 146 N CB -0.255 38.195 38.487 -0.061 0.000 0.997 146 N HN 0.687 nan 8.380 nan 0.000 0.426 147 R N 0.794 121.265 120.500 -0.048 0.000 2.073 147 R HA -0.023 4.317 4.340 0.000 0.000 0.234 147 R C 0.668 176.949 176.300 -0.032 0.000 1.134 147 R CA 1.259 57.342 56.100 -0.029 0.000 0.952 147 R CB 0.006 30.312 30.300 0.010 0.000 0.850 147 R HN 0.214 nan 8.270 nan 0.000 0.433 148 N N 0.768 119.476 118.700 0.013 0.000 2.270 148 N HA -0.043 4.697 4.740 0.000 0.000 0.198 148 N C 1.195 176.745 175.510 0.066 0.000 1.117 148 N CA 0.011 53.127 53.050 0.109 0.000 0.845 148 N CB 0.474 39.113 38.487 0.253 0.000 0.980 148 N HN 0.153 nan 8.380 nan 0.000 0.486 149 L N 1.485 122.684 121.223 -0.039 0.000 2.042 149 L HA -0.159 4.181 4.340 0.000 0.000 0.210 149 L C 2.492 179.396 176.870 0.056 0.000 1.076 149 L CA 1.778 56.608 54.840 -0.018 0.000 0.749 149 L CB -1.017 40.997 42.059 -0.076 0.000 0.893 149 L HN 0.241 nan 8.230 nan 0.000 0.432 150 T N -3.575 110.931 114.554 -0.081 0.000 2.777 150 T HA -0.169 4.182 4.350 0.000 0.000 0.266 150 T C 1.814 176.519 174.700 0.008 0.000 1.040 150 T CA 1.264 63.312 62.100 -0.087 0.000 1.141 150 T CB -0.887 67.844 68.868 -0.228 0.000 0.868 150 T HN 0.186 nan 8.240 nan 0.000 0.444 151 F N 0.754 120.781 119.950 0.129 0.000 2.134 151 F HA 0.085 4.612 4.527 0.000 0.000 0.299 151 F C 2.404 178.319 175.800 0.191 0.000 1.097 151 F CA 0.201 58.285 58.000 0.140 0.000 1.264 151 F CB -1.404 37.669 39.000 0.122 0.000 1.001 151 F HN 0.186 nan 8.300 nan 0.000 0.479 152 Y N 0.573 121.029 120.300 0.260 0.000 2.097 152 Y HA -0.243 4.307 4.550 0.000 0.000 0.282 152 Y C 2.410 178.410 175.900 0.166 0.000 1.152 152 Y CA 1.910 60.119 58.100 0.182 0.000 1.136 152 Y CB -0.515 38.013 38.460 0.113 0.000 0.975 152 Y HN -0.152 nan 8.280 nan 0.000 0.498 153 V N 0.495 120.638 119.914 0.382 0.000 2.427 153 V HA -0.263 3.857 4.120 0.000 0.000 0.248 153 V C 1.910 178.166 176.094 0.269 0.000 1.051 153 V CA 1.969 64.436 62.300 0.279 0.000 1.048 153 V CB -0.682 31.290 31.823 0.248 0.000 0.666 153 V HN 0.419 nan 8.190 nan 0.000 0.456 154 D N 0.532 121.122 120.400 0.317 0.000 2.092 154 D HA -0.150 4.490 4.640 0.000 0.000 0.193 154 D C 2.099 178.738 176.300 0.565 0.000 0.994 154 D CA 1.376 55.654 54.000 0.464 0.000 0.828 154 D CB -0.419 40.609 40.800 0.381 0.000 0.963 154 D HN 0.341 nan 8.370 nan 0.000 0.450 155 N N 0.483 119.435 118.700 0.419 0.000 2.166 155 N HA -0.111 4.629 4.740 0.000 0.000 0.186 155 N C 2.015 177.596 175.510 0.120 0.000 1.019 155 N CA 0.243 53.474 53.050 0.300 0.000 0.856 155 N CB -0.439 38.172 38.487 0.206 0.000 0.993 155 N HN 0.204 nan 8.380 nan 0.000 0.426 156 L N 0.796 122.035 121.223 0.027 0.000 2.042 156 L HA -0.075 4.265 4.340 0.000 0.000 0.210 156 L C 1.919 178.785 176.870 -0.007 0.000 1.076 156 L CA 1.318 56.123 54.840 -0.058 0.000 0.749 156 L CB -0.236 41.742 42.059 -0.135 0.000 0.893 156 L HN 0.092 nan 8.230 nan 0.000 0.432 157 L N -1.638 119.615 121.223 0.050 0.000 2.179 157 L HA -0.108 4.232 4.340 0.000 0.000 0.208 157 L C 2.417 179.020 176.870 -0.446 0.000 1.096 157 L CA 0.459 55.239 54.840 -0.100 0.000 0.779 157 L CB -0.416 41.666 42.059 0.039 0.000 0.922 157 L HN 0.129 nan 8.230 nan 0.000 0.443 158 V N 0.847 120.647 119.914 -0.190 0.000 2.282 158 V HA -0.361 3.759 4.120 0.000 0.000 0.249 158 V C 2.587 178.413 176.094 -0.448 0.000 1.057 158 V CA 2.484 64.543 62.300 -0.402 0.000 1.032 158 V CB -0.904 30.801 31.823 -0.195 0.000 0.645 158 V HN 0.684 nan 8.190 nan 0.000 0.447 159 Q N -1.012 118.656 119.800 -0.220 0.000 2.137 159 Q HA -0.164 4.176 4.340 0.000 0.000 0.198 159 Q C 2.211 178.121 176.000 -0.150 0.000 0.960 159 Q CA 1.624 57.325 55.803 -0.171 0.000 0.847 159 Q CB -0.512 28.177 28.738 -0.081 0.000 0.915 159 Q HN 0.505 nan 8.270 nan 0.000 0.448 160 F N 1.978 121.751 119.950 -0.294 0.000 2.146 160 F HA -0.083 4.444 4.527 0.000 0.000 0.298 160 F C 1.997 177.586 175.800 -0.351 0.000 1.096 160 F CA 0.606 58.449 58.000 -0.262 0.000 1.275 160 F CB -0.295 38.588 39.000 -0.196 0.000 1.008 160 F HN -0.108 nan 8.300 nan 0.000 0.480 161 V N -0.343 119.224 119.914 -0.578 0.000 2.287 161 V HA -0.336 3.784 4.120 0.000 0.000 0.248 161 V C 2.506 178.241 176.094 -0.599 0.000 1.053 161 V CA 2.164 64.024 62.300 -0.733 0.000 1.027 161 V CB -1.137 30.026 31.823 -1.099 0.000 0.646 161 V HN 0.348 nan 8.190 nan 0.000 0.447 162 S N -0.426 114.926 115.700 -0.579 0.000 2.359 162 S HA -0.286 4.184 4.470 0.000 0.000 0.223 162 S C 1.975 176.390 174.600 -0.309 0.000 1.039 162 S CA 1.864 59.797 58.200 -0.445 0.000 1.042 162 S CB -0.366 62.639 63.200 -0.326 0.000 0.915 162 S HN 0.578 nan 8.310 nan 0.000 0.439 163 K N 0.771 120.993 120.400 -0.297 0.000 2.209 163 K HA 0.061 4.381 4.320 0.000 0.000 0.204 163 K C 1.530 177.972 176.600 -0.263 0.000 1.048 163 K CA 0.763 56.909 56.287 -0.235 0.000 0.940 163 K CB -0.270 32.152 32.500 -0.130 0.000 0.729 163 K HN 0.313 nan 8.250 nan 0.000 0.451 164 L N -0.382 120.601 121.223 -0.400 0.000 2.610 164 L HA 0.053 4.393 4.340 0.000 0.000 0.232 164 L C 1.097 177.812 176.870 -0.258 0.000 1.149 164 L CA 0.454 55.067 54.840 -0.377 0.000 0.872 164 L CB -0.063 41.678 42.059 -0.530 0.000 0.992 164 L HN 0.453 nan 8.230 nan 0.000 0.447 165 G N -0.600 108.063 108.800 -0.229 0.000 2.176 165 G HA2 -0.199 3.761 3.960 0.000 0.000 0.232 165 G HA3 -0.199 3.761 3.960 0.000 0.000 0.232 165 G C 0.515 175.319 174.900 -0.161 0.000 0.986 165 G CA -0.285 44.725 45.100 -0.151 0.000 0.643 165 G HN 0.506 nan 8.290 nan 0.000 0.522 166 G N -0.369 108.274 108.800 -0.261 0.000 2.562 166 G HA2 0.552 4.512 3.960 0.000 0.000 0.275 166 G HA3 0.552 4.512 3.960 0.000 0.000 0.275 166 G C -0.136 174.528 174.900 -0.394 0.000 1.196 166 G CA -0.495 44.439 45.100 -0.276 0.000 0.908 166 G HN 0.354 nan 8.290 nan 0.000 0.524 167 K N 2.149 122.341 120.400 -0.347 0.000 2.527 167 K HA 0.215 4.536 4.320 0.000 0.000 0.240 167 K C -2.041 174.221 176.600 -0.564 0.000 0.989 167 K CA -1.504 54.454 56.287 -0.549 0.000 0.985 167 K CB 2.752 35.312 32.500 0.099 0.000 1.221 167 K HN 0.133 nan 8.250 nan 0.000 0.458 168 P HA -0.172 nan 4.420 nan 0.000 0.213 168 P C -0.689 176.503 177.300 -0.180 0.000 1.176 168 P CA 1.455 64.115 63.100 -0.734 0.000 0.919 168 P CB 0.089 30.777 31.700 -1.686 0.000 0.791 169 W N -1.654 119.682 121.300 0.061 0.000 3.137 169 W HA 0.628 5.288 4.660 0.000 0.000 0.324 169 W C -1.480 175.235 176.519 0.327 0.000 1.253 169 W CA -1.264 56.192 57.345 0.185 0.000 1.183 169 W CB 0.212 29.694 29.460 0.036 0.000 1.424 169 W HN -0.146 nan 8.180 nan 0.000 0.566 170 I N -0.527 120.256 120.570 0.354 0.000 2.957 170 I HA 0.735 4.905 4.170 0.000 0.000 0.310 170 I C -0.774 175.525 176.117 0.303 0.000 1.063 170 I CA -1.772 59.663 61.300 0.224 0.000 1.033 170 I CB 1.806 39.710 38.000 -0.160 0.000 1.230 170 I HN 0.473 nan 8.210 nan 0.000 0.447 171 L N 2.678 124.042 121.223 0.236 0.000 2.380 171 L HA 0.275 4.615 4.340 0.000 0.000 0.273 171 L C 0.205 177.095 176.870 0.032 0.000 1.138 171 L CA -0.220 54.726 54.840 0.177 0.000 0.832 171 L CB -0.036 42.079 42.059 0.093 0.000 1.124 171 L HN 0.545 nan 8.230 nan 0.000 0.454 172 N N 2.838 121.523 118.700 -0.025 0.000 2.402 172 N HA 0.271 5.011 4.740 0.000 0.000 0.252 172 N C -0.701 174.703 175.510 -0.177 0.000 1.118 172 N CA -0.012 52.991 53.050 -0.078 0.000 0.945 172 N CB 1.128 39.571 38.487 -0.073 0.000 1.147 172 N HN 0.372 nan 8.380 nan 0.000 0.495 173 V N -0.519 119.306 119.914 -0.150 0.000 3.074 173 V HA 0.469 4.590 4.120 0.000 0.000 0.314 173 V C 0.062 176.099 176.094 -0.096 0.000 1.117 173 V CA -1.220 60.956 62.300 -0.207 0.000 1.014 173 V CB 2.175 33.898 31.823 -0.167 0.000 1.057 173 V HN 0.297 nan 8.190 nan 0.000 0.438 174 D N 3.472 123.828 120.400 -0.073 0.000 2.339 174 D HA 0.285 4.926 4.640 0.000 0.000 0.256 174 D C -1.381 174.923 176.300 0.006 0.000 1.214 174 D CA -1.930 52.058 54.000 -0.020 0.000 0.877 174 D CB 1.833 42.632 40.800 -0.001 0.000 1.111 174 D HN 0.496 nan 8.370 nan 0.000 0.478 175 P HA -0.051 nan 4.420 nan 0.000 0.234 175 P C 0.273 177.587 177.300 0.024 0.000 1.167 175 P CA 0.617 63.727 63.100 0.016 0.000 0.763 175 P CB 0.457 32.160 31.700 0.004 0.000 0.835 176 E N -0.471 119.744 120.200 0.024 0.000 2.474 176 E HA 0.096 4.446 4.350 0.000 0.000 0.194 176 E C 0.387 177.015 176.600 0.047 0.000 1.041 176 E CA 0.350 56.770 56.400 0.032 0.000 0.874 176 E CB 0.091 29.806 29.700 0.025 0.000 0.914 176 E HN 0.294 nan 8.360 nan 0.000 0.498 177 K N 0.242 120.673 120.400 0.052 0.000 2.207 177 K HA 0.602 4.922 4.320 0.000 0.000 0.255 177 K C 0.093 176.737 176.600 0.072 0.000 0.941 177 K CA -0.155 56.167 56.287 0.059 0.000 0.825 177 K CB 1.915 34.454 32.500 0.066 0.000 1.119 177 K HN 0.151 nan 8.250 nan 0.000 0.430 178 G N 1.006 109.838 108.800 0.054 0.000 2.582 178 G HA2 -0.199 3.762 3.960 0.000 0.000 0.222 178 G HA3 -0.199 3.762 3.960 0.000 0.000 0.222 178 G C -0.822 174.127 174.900 0.082 0.000 1.311 178 G CA -0.956 44.185 45.100 0.069 0.000 0.915 178 G HN 0.475 nan 8.290 nan 0.000 0.528 179 S N 0.242 115.998 115.700 0.094 0.000 2.610 179 S HA 0.466 4.936 4.470 0.000 0.000 0.273 179 S C 0.992 175.675 174.600 0.139 0.000 1.274 179 S CA -0.043 58.221 58.200 0.107 0.000 1.023 179 S CB 1.485 64.732 63.200 0.078 0.000 0.962 179 S HN 0.551 nan 8.310 nan 0.000 0.523 180 D N 1.004 121.508 120.400 0.173 0.000 2.144 180 D HA 0.013 4.653 4.640 0.000 0.000 0.200 180 D C 0.817 177.295 176.300 0.296 0.000 0.978 180 D CA 1.193 55.370 54.000 0.295 0.000 0.833 180 D CB -0.035 40.977 40.800 0.354 0.000 0.961 180 D HN 0.635 nan 8.370 nan 0.000 0.470 181 I N -2.827 117.794 120.570 0.085 0.000 2.894 181 I HA 0.481 4.651 4.170 0.000 0.000 0.302 181 I C -1.389 174.676 176.117 -0.088 0.000 1.188 181 I CA -1.209 60.034 61.300 -0.096 0.000 1.014 181 I CB 2.288 39.998 38.000 -0.485 0.000 1.242 181 I HN -0.392 nan 8.210 nan 0.000 0.430 182 I N 4.838 125.349 120.570 -0.097 0.000 2.433 182 I HA 0.476 4.646 4.170 0.000 0.000 0.292 182 I C -0.434 175.630 176.117 -0.088 0.000 1.001 182 I CA -0.390 60.823 61.300 -0.145 0.000 1.119 182 I CB 1.916 39.750 38.000 -0.277 0.000 1.289 182 I HN 0.413 nan 8.210 nan 0.000 0.438 183 I N 4.964 125.474 120.570 -0.099 0.000 2.355 183 I HA 0.433 4.603 4.170 0.000 0.000 0.288 183 I C 0.585 176.740 176.117 0.063 0.000 0.999 183 I CA -0.531 60.762 61.300 -0.011 0.000 1.163 183 I CB 1.443 39.413 38.000 -0.051 0.000 1.316 183 I HN 0.703 nan 8.210 nan 0.000 0.454 184 G N 3.706 112.627 108.800 0.201 0.000 2.339 184 G HA2 0.478 4.438 3.960 0.000 0.000 0.287 184 G HA3 0.478 4.438 3.960 0.000 0.000 0.287 184 G C -0.397 174.700 174.900 0.328 0.000 1.163 184 G CA 0.021 45.287 45.100 0.278 0.000 0.872 184 G HN 0.550 nan 8.290 nan 0.000 0.464 185 T N 0.139 114.830 114.554 0.228 0.000 2.787 185 T HA 0.856 5.206 4.350 0.000 0.000 0.297 185 T C 0.207 174.638 174.700 -0.448 0.000 1.221 185 T CA 0.830 62.870 62.100 -0.099 0.000 1.006 185 T CB 1.459 70.268 68.868 -0.100 0.000 1.328 185 T HN 1.964 nan 8.240 nan 0.000 0.509 186 G N 0.471 108.740 108.800 -0.886 0.000 2.302 186 G HA2 0.569 4.529 3.960 0.000 0.000 0.264 186 G HA3 0.569 4.529 3.960 0.000 0.000 0.264 186 G C -1.230 173.121 174.900 -0.915 0.000 1.335 186 G CA 0.028 44.677 45.100 -0.751 0.000 0.982 186 G HN 1.564 nan 8.290 nan 0.000 0.473 187 A N -1.653 120.871 122.820 -0.493 0.000 2.606 187 A HA 0.929 5.249 4.320 0.000 0.000 0.293 187 A C -0.630 176.824 177.584 -0.217 0.000 1.082 187 A CA 0.340 52.160 52.037 -0.361 0.000 0.685 187 A CB 1.716 20.567 19.000 -0.247 0.000 1.284 187 A HN 1.539 nan 8.150 nan 0.000 0.408 188 T N 1.697 115.990 114.554 -0.434 0.000 2.841 188 T HA 0.415 4.765 4.350 0.000 0.000 0.285 188 T C -0.337 174.222 174.700 -0.235 0.000 0.991 188 T CA -0.490 61.431 62.100 -0.299 0.000 0.966 188 T CB 0.929 69.656 68.868 -0.234 0.000 0.962 188 T HN 0.587 nan 8.240 nan 0.000 0.438 189 R N 2.621 123.044 120.500 -0.128 0.000 2.401 189 R HA 0.241 4.581 4.340 0.000 0.000 0.299 189 R C 1.402 177.708 176.300 0.011 0.000 1.064 189 R CA -0.119 55.943 56.100 -0.063 0.000 1.000 189 R CB 0.401 30.659 30.300 -0.071 0.000 0.973 189 R HN 0.720 nan 8.270 nan 0.000 0.438 190 I N -1.591 119.011 120.570 0.054 0.000 3.860 190 I HA 0.144 4.314 4.170 0.000 0.000 0.319 190 I C -0.360 175.770 176.117 0.020 0.000 1.279 190 I CA 0.030 61.374 61.300 0.073 0.000 1.220 190 I CB 0.032 38.106 38.000 0.124 0.000 1.027 190 I HN 0.550 nan 8.210 nan 0.000 0.428 191 D N -1.500 118.903 120.400 0.004 0.000 2.970 191 D HA 0.169 4.809 4.640 0.000 0.000 0.344 191 D C 0.039 176.330 176.300 -0.015 0.000 1.365 191 D CA -0.688 53.306 54.000 -0.011 0.000 0.910 191 D CB -0.056 40.733 40.800 -0.019 0.000 1.445 191 D HN -0.268 nan 8.370 nan 0.000 0.532 192 N N -0.845 117.845 118.700 -0.017 0.000 2.396 192 N HA -0.018 4.722 4.740 0.000 0.000 0.180 192 N C 1.265 176.762 175.510 -0.021 0.000 1.028 192 N CA 0.803 53.842 53.050 -0.019 0.000 0.893 192 N CB 0.251 38.729 38.487 -0.015 0.000 0.967 192 N HN 0.280 nan 8.380 nan 0.000 0.440 193 V N 0.196 120.100 119.914 -0.017 0.000 3.013 193 V HA 0.097 4.217 4.120 0.000 0.000 0.238 193 V C 0.504 176.590 176.094 -0.013 0.000 1.161 193 V CA 0.258 62.549 62.300 -0.014 0.000 1.170 193 V CB 0.085 31.902 31.823 -0.010 0.000 0.917 193 V HN 0.186 nan 8.190 nan 0.000 0.478 194 N N 1.763 120.458 118.700 -0.008 0.000 2.508 194 N HA 0.622 5.363 4.740 0.000 0.000 0.285 194 N C -0.754 174.763 175.510 0.012 0.000 1.144 194 N CA -0.097 52.955 53.050 0.002 0.000 0.978 194 N CB 2.301 40.793 38.487 0.008 0.000 1.180 194 N HN 0.269 nan 8.380 nan 0.000 0.484 195 L N -1.931 119.307 121.223 0.026 0.000 2.630 195 L HA 0.786 5.126 4.340 0.000 0.000 0.258 195 L C -1.197 175.748 176.870 0.125 0.000 1.072 195 L CA -1.175 53.681 54.840 0.027 0.000 0.885 195 L CB 1.110 43.123 42.059 -0.076 0.000 1.502 195 L HN 0.453 nan 8.230 nan 0.000 0.406 196 F N -1.563 118.413 119.950 0.044 0.000 2.588 196 F HA 0.899 5.426 4.527 0.000 0.000 0.310 196 F C -0.639 175.237 175.800 0.127 0.000 1.082 196 F CA -1.205 56.833 58.000 0.063 0.000 0.929 196 F CB 1.019 40.069 39.000 0.083 0.000 1.254 196 F HN 0.727 nan 8.300 nan 0.000 0.455 197 C N 2.878 122.258 119.300 0.135 0.000 2.382 197 C HA 0.815 5.275 4.460 0.000 0.000 0.363 197 C C -0.318 174.828 174.990 0.260 0.000 1.213 197 C CA -0.688 58.350 59.018 0.033 0.000 2.363 197 C CB 0.336 28.100 27.740 0.040 0.000 2.397 197 C HN 0.808 nan 8.230 nan 0.000 0.573 198 F N -0.657 119.373 119.950 0.133 0.000 2.613 198 F HA 0.856 5.383 4.527 0.000 0.000 0.310 198 F C -0.456 175.411 175.800 0.111 0.000 1.085 198 F CA -1.332 56.779 58.000 0.185 0.000 0.945 198 F CB 1.159 40.287 39.000 0.214 0.000 1.298 198 F HN 0.788 nan 8.300 nan 0.000 0.455 199 A N 3.678 126.702 122.820 0.339 0.000 2.465 199 A HA 0.752 5.072 4.320 0.000 0.000 0.292 199 A C -1.556 176.164 177.584 0.226 0.000 1.041 199 A CA -0.613 51.553 52.037 0.216 0.000 0.718 199 A CB 1.376 20.420 19.000 0.074 0.000 1.266 199 A HN 0.860 nan 8.150 nan 0.000 0.403 200 M N 2.745 122.466 119.600 0.202 0.000 2.263 200 M HA 0.378 4.858 4.480 0.000 0.000 0.295 200 M C -1.114 175.158 176.300 -0.045 0.000 1.028 200 M CA -0.731 54.608 55.300 0.065 0.000 0.921 200 M CB 2.204 34.851 32.600 0.078 0.000 1.601 200 M HN 0.401 nan 8.290 nan 0.000 0.440 201 V N 4.010 123.817 119.914 -0.179 0.000 2.432 201 V HA 0.441 4.561 4.120 0.000 0.000 0.275 201 V C -0.691 175.133 176.094 -0.451 0.000 1.043 201 V CA -0.170 61.976 62.300 -0.257 0.000 0.925 201 V CB 0.691 32.314 31.823 -0.332 0.000 0.985 201 V HN 0.576 nan 8.190 nan 0.000 0.466 202 F N 2.889 122.743 119.950 -0.159 0.000 2.492 202 F HA 0.525 5.052 4.527 0.000 0.000 0.327 202 F C 0.636 176.369 175.800 -0.112 0.000 1.079 202 F CA -0.855 57.073 58.000 -0.120 0.000 0.967 202 F CB 1.501 40.423 39.000 -0.129 0.000 1.169 202 F HN 0.296 nan 8.300 nan 0.000 0.472 203 K N 1.526 122.028 120.400 0.169 0.000 2.219 203 K HA 0.064 4.384 4.320 0.000 0.000 0.258 203 K C 1.140 177.857 176.600 0.195 0.000 1.008 203 K CA -0.293 56.140 56.287 0.243 0.000 0.928 203 K CB 0.783 33.479 32.500 0.327 0.000 0.983 203 K HN 0.679 nan 8.250 nan 0.000 0.484 204 K N 0.731 121.242 120.400 0.185 0.000 2.360 204 K HA -0.170 4.150 4.320 0.000 0.000 0.201 204 K C 0.592 177.256 176.600 0.107 0.000 1.046 204 K CA 1.940 58.305 56.287 0.131 0.000 0.940 204 K CB -0.037 32.543 32.500 0.133 0.000 0.748 204 K HN 0.549 nan 8.250 nan 0.000 0.465 205 D N -0.056 120.411 120.400 0.112 0.000 2.336 205 D HA 0.055 4.695 4.640 0.000 0.000 0.229 205 D C 1.124 177.461 176.300 0.061 0.000 1.061 205 D CA 0.551 54.596 54.000 0.074 0.000 0.875 205 D CB 0.176 41.010 40.800 0.057 0.000 0.904 205 D HN 0.426 nan 8.370 nan 0.000 0.525 206 G N 0.134 108.965 108.800 0.052 0.000 2.179 206 G HA2 -0.276 3.684 3.960 0.000 0.000 0.260 206 G HA3 -0.276 3.684 3.960 0.000 0.000 0.260 206 G C 0.449 175.352 174.900 0.004 0.000 0.977 206 G CA 0.539 45.624 45.100 -0.024 0.000 0.641 206 G HN 0.778 nan 8.290 nan 0.000 0.533 207 T N -1.369 113.222 114.554 0.062 0.000 2.869 207 T HA 0.620 4.970 4.350 0.000 0.000 0.295 207 T C 0.612 175.360 174.700 0.079 0.000 0.987 207 T CA -0.257 61.848 62.100 0.008 0.000 1.109 207 T CB 1.847 70.796 68.868 0.134 0.000 0.932 207 T HN 0.474 nan 8.240 nan 0.000 0.518 208 M N 4.080 123.637 119.600 -0.071 0.000 2.188 208 M HA 0.258 4.738 4.480 0.000 0.000 0.354 208 M C 0.044 176.256 176.300 -0.146 0.000 1.342 208 M CA -0.423 54.633 55.300 -0.407 0.000 1.117 208 M CB 0.247 32.654 32.600 -0.323 0.000 1.670 208 M HN 0.766 nan 8.290 nan 0.000 0.466 209 L N 5.377 126.516 121.223 -0.141 0.000 2.298 209 L HA 0.225 4.565 4.340 0.000 0.000 0.209 209 L C 0.286 177.286 176.870 0.218 0.000 1.084 209 L CA 0.155 55.042 54.840 0.079 0.000 0.816 209 L CB 0.172 42.284 42.059 0.089 0.000 0.967 209 L HN 0.682 nan 8.230 nan 0.000 0.460 210 W N 1.118 122.359 121.300 -0.099 0.000 3.571 210 W HA 0.234 4.894 4.660 0.000 0.000 0.294 210 W C -1.767 174.735 176.519 -0.029 0.000 1.257 210 W CA -0.870 56.467 57.345 -0.013 0.000 1.206 210 W CB 1.844 31.331 29.460 0.045 0.000 1.325 210 W HN 0.066 nan 8.180 nan 0.000 0.546 211 N N 2.082 120.747 118.700 -0.059 0.000 2.235 211 N HA 0.524 5.264 4.740 0.000 0.000 0.293 211 N C -1.628 173.999 175.510 0.195 0.000 1.083 211 N CA -0.544 52.578 53.050 0.120 0.000 0.801 211 N CB 2.742 41.298 38.487 0.115 0.000 1.559 211 N HN 0.076 nan 8.380 nan 0.000 0.472 212 E N 1.466 121.830 120.200 0.273 0.000 2.293 212 E HA 0.440 4.790 4.350 0.000 0.000 0.270 212 E C -0.828 175.949 176.600 0.295 0.000 0.879 212 E CA -0.638 55.925 56.400 0.272 0.000 0.756 212 E CB 2.520 32.379 29.700 0.266 0.000 1.208 212 E HN 0.730 nan 8.360 nan 0.000 0.428 213 I N -1.372 119.372 120.570 0.290 0.000 2.569 213 I HA 0.531 4.701 4.170 0.000 0.000 0.296 213 I C 0.321 176.601 176.117 0.271 0.000 1.028 213 I CA -0.792 60.717 61.300 0.347 0.000 1.082 213 I CB 1.979 40.172 38.000 0.321 0.000 1.264 213 I HN 0.350 nan 8.210 nan 0.000 0.429 214 S N 4.571 120.454 115.700 0.304 0.000 2.614 214 S HA 0.607 5.077 4.470 0.000 0.000 0.265 214 S C -2.214 172.462 174.600 0.126 0.000 1.303 214 S CA -0.910 57.418 58.200 0.214 0.000 1.000 214 S CB 0.185 63.500 63.200 0.191 0.000 0.935 214 S HN 0.650 nan 8.310 nan 0.000 0.551 215 P HA 0.181 nan 4.420 nan 0.000 0.271 215 P C -0.295 176.976 177.300 -0.050 0.000 1.238 215 P CA -0.366 62.721 63.100 -0.023 0.000 0.794 215 P CB 0.103 31.771 31.700 -0.053 0.000 0.959 216 I N 0.289 120.846 120.570 -0.022 0.000 2.533 216 I HA 0.099 4.269 4.170 0.000 0.000 0.284 216 I C 0.877 176.942 176.117 -0.086 0.000 1.109 216 I CA 0.143 61.444 61.300 0.002 0.000 1.412 216 I CB 0.167 38.176 38.000 0.016 0.000 1.396 216 I HN 0.125 nan 8.210 nan 0.000 0.543 217 V N 1.924 121.778 119.914 -0.100 0.000 3.156 217 V HA 0.690 4.810 4.120 0.000 0.000 0.311 217 V C 0.039 176.105 176.094 -0.048 0.000 1.208 217 V CA -0.776 61.437 62.300 -0.145 0.000 1.063 217 V CB 1.566 33.179 31.823 -0.349 0.000 1.098 217 V HN 0.737 nan 8.190 nan 0.000 0.452 218 T N -1.959 112.585 114.554 -0.018 0.000 2.881 218 T HA 0.368 4.719 4.350 0.000 0.000 0.278 218 T C 1.050 175.770 174.700 0.033 0.000 0.982 218 T CA 0.315 62.420 62.100 0.009 0.000 0.989 218 T CB 1.153 70.031 68.868 0.016 0.000 1.058 218 T HN 0.783 nan 8.240 nan 0.000 0.529 219 S N 0.841 116.555 115.700 0.024 0.000 2.399 219 S HA -0.129 4.341 4.470 0.000 0.000 0.231 219 S C 2.321 176.974 174.600 0.089 0.000 1.022 219 S CA 1.353 59.574 58.200 0.035 0.000 0.983 219 S CB -0.720 62.474 63.200 -0.009 0.000 0.803 219 S HN 0.936 nan 8.310 nan 0.000 0.480 220 S N 1.642 117.386 115.700 0.073 0.000 2.442 220 S HA -0.047 4.423 4.470 0.000 0.000 0.236 220 S C 1.186 175.854 174.600 0.114 0.000 1.007 220 S CA 0.668 58.917 58.200 0.082 0.000 0.965 220 S CB -0.327 62.908 63.200 0.058 0.000 0.773 220 S HN 0.603 nan 8.310 nan 0.000 0.504 221 E N -0.383 119.904 120.200 0.145 0.000 2.463 221 E HA 0.109 4.459 4.350 0.000 0.000 0.193 221 E C 0.963 177.725 176.600 0.270 0.000 1.041 221 E CA -0.214 56.314 56.400 0.214 0.000 0.879 221 E CB -0.127 29.725 29.700 0.252 0.000 0.997 221 E HN 0.630 nan 8.360 nan 0.000 0.478 222 Y N 1.889 122.236 120.300 0.079 0.000 2.053 222 Y HA -0.281 4.269 4.550 0.000 0.000 0.277 222 Y C 1.715 177.647 175.900 0.053 0.000 1.159 222 Y CA 1.686 59.814 58.100 0.046 0.000 1.125 222 Y CB -0.381 38.074 38.460 -0.008 0.000 0.969 222 Y HN -0.014 nan 8.280 nan 0.000 0.492 223 L N -0.957 120.089 121.223 -0.295 0.000 2.056 223 L HA -0.218 4.122 4.340 0.000 0.000 0.207 223 L C 2.345 179.071 176.870 -0.239 0.000 1.078 223 L CA 1.729 56.319 54.840 -0.417 0.000 0.749 223 L CB -1.137 40.786 42.059 -0.227 0.000 0.901 223 L HN 0.223 nan 8.230 nan 0.000 0.433 224 T N -0.919 113.566 114.554 -0.116 0.000 2.635 224 T HA -0.254 4.096 4.350 0.000 0.000 0.267 224 T C 1.696 176.273 174.700 -0.204 0.000 1.040 224 T CA 1.821 63.830 62.100 -0.151 0.000 1.156 224 T CB -0.412 68.374 68.868 -0.137 0.000 0.863 224 T HN 0.251 nan 8.240 nan 0.000 0.430 225 Y N 0.305 120.553 120.300 -0.086 0.000 2.457 225 Y HA 0.168 4.718 4.550 0.000 0.000 0.292 225 Y C 1.991 177.826 175.900 -0.107 0.000 1.125 225 Y CA -0.096 57.970 58.100 -0.057 0.000 1.254 225 Y CB -0.259 38.206 38.460 0.009 0.000 1.012 225 Y HN 0.095 nan 8.280 nan 0.000 0.555 226 L N 0.905 122.071 121.223 -0.094 0.000 1.994 226 L HA -0.200 4.140 4.340 0.000 0.000 0.208 226 L C 2.413 179.179 176.870 -0.173 0.000 1.071 226 L CA 1.934 56.643 54.840 -0.218 0.000 0.745 226 L CB -0.767 40.976 42.059 -0.527 0.000 0.892 226 L HN 0.093 nan 8.230 nan 0.000 0.431 227 K N -0.714 119.573 120.400 -0.188 0.000 2.020 227 K HA -0.215 4.105 4.320 0.000 0.000 0.212 227 K C 2.075 178.589 176.600 -0.143 0.000 1.050 227 K CA 2.178 58.368 56.287 -0.161 0.000 0.929 227 K CB -0.296 32.113 32.500 -0.152 0.000 0.714 227 K HN 0.614 nan 8.250 nan 0.000 0.443 228 S N -0.544 115.076 115.700 -0.132 0.000 2.406 228 S HA -0.080 4.390 4.470 0.000 0.000 0.228 228 S C 1.956 176.514 174.600 -0.071 0.000 1.020 228 S CA 1.458 59.590 58.200 -0.113 0.000 0.965 228 S CB -0.457 62.666 63.200 -0.127 0.000 0.798 228 S HN 0.318 nan 8.310 nan 0.000 0.488 229 T N 2.913 117.459 114.554 -0.014 0.000 2.777 229 T HA 0.131 4.482 4.350 0.000 0.000 0.266 229 T C 1.708 176.393 174.700 -0.025 0.000 1.040 229 T CA 1.408 63.530 62.100 0.036 0.000 1.141 229 T CB -0.468 68.452 68.868 0.087 0.000 0.868 229 T HN 0.384 nan 8.240 nan 0.000 0.444 230 I N 0.710 121.229 120.570 -0.085 0.000 2.179 230 I HA -0.189 3.981 4.170 0.000 0.000 0.242 230 I C 2.517 178.503 176.117 -0.219 0.000 1.088 230 I CA 1.377 62.603 61.300 -0.123 0.000 1.357 230 I CB -0.274 37.646 38.000 -0.134 0.000 1.051 230 I HN 0.192 nan 8.210 nan 0.000 0.409 231 K N 0.996 121.210 120.400 -0.311 0.000 2.032 231 K HA -0.198 4.122 4.320 0.000 0.000 0.209 231 K C 2.112 178.156 176.600 -0.926 0.000 1.048 231 K CA 1.482 57.383 56.287 -0.644 0.000 0.927 231 K CB -0.180 31.961 32.500 -0.599 0.000 0.712 231 K HN 0.238 nan 8.250 nan 0.000 0.441 232 K N 0.607 120.726 120.400 -0.468 0.000 2.074 232 K HA -0.164 4.157 4.320 0.000 0.000 0.209 232 K C 2.142 178.681 176.600 -0.101 0.000 1.048 232 K CA 1.393 57.572 56.287 -0.181 0.000 0.926 232 K CB -0.374 32.160 32.500 0.057 0.000 0.713 232 K HN -0.007 nan 8.250 nan 0.000 0.444 233 V N 0.905 120.787 119.914 -0.053 0.000 2.515 233 V HA -0.172 3.948 4.120 0.000 0.000 0.250 233 V C 1.981 178.005 176.094 -0.116 0.000 1.058 233 V CA 1.357 63.692 62.300 0.058 0.000 1.064 233 V CB 0.095 32.000 31.823 0.138 0.000 0.675 233 V HN 0.094 nan 8.190 nan 0.000 0.461 234 V N -0.653 119.161 119.914 -0.168 0.000 2.379 234 V HA -0.180 3.940 4.120 0.000 0.000 0.245 234 V C 2.283 178.359 176.094 -0.030 0.000 1.044 234 V CA 1.802 64.054 62.300 -0.080 0.000 1.036 234 V CB -0.918 30.841 31.823 -0.106 0.000 0.664 234 V HN 0.561 nan 8.190 nan 0.000 0.453 235 Y N 1.768 121.987 120.300 -0.135 0.000 2.128 235 Y HA -0.151 4.399 4.550 0.000 0.000 0.284 235 Y C 2.598 178.279 175.900 -0.365 0.000 1.154 235 Y CA 1.068 59.058 58.100 -0.183 0.000 1.149 235 Y CB -1.600 36.784 38.460 -0.127 0.000 0.976 235 Y HN 0.252 nan 8.280 nan 0.000 0.505 236 G N -0.463 108.086 108.800 -0.419 0.000 2.459 236 G HA2 -0.332 3.628 3.960 0.000 0.000 0.217 236 G HA3 -0.332 3.628 3.960 0.000 0.000 0.217 236 G C 1.732 175.702 174.900 -1.551 0.000 1.183 236 G CA 0.949 45.245 45.100 -1.339 0.000 0.776 236 G HN 0.423 nan 8.290 nan 0.000 0.552 237 F N 1.636 120.938 119.950 -1.080 0.000 2.091 237 F HA -0.086 4.441 4.527 0.000 0.000 0.299 237 F C 2.518 178.100 175.800 -0.363 0.000 1.103 237 F CA 2.152 59.833 58.000 -0.531 0.000 1.228 237 F CB -0.028 38.769 39.000 -0.339 0.000 0.984 237 F HN -0.051 nan 8.300 nan 0.000 0.477 238 K N 0.920 120.980 120.400 -0.567 0.000 2.097 238 K HA -0.174 4.146 4.320 0.000 0.000 0.205 238 K C 2.209 178.588 176.600 -0.367 0.000 1.050 238 K CA 1.265 57.242 56.287 -0.517 0.000 0.938 238 K CB -0.527 31.861 32.500 -0.186 0.000 0.718 238 K HN 0.380 nan 8.250 nan 0.000 0.442 239 K N 1.038 121.244 120.400 -0.325 0.000 2.147 239 K HA -0.088 4.232 4.320 0.000 0.000 0.205 239 K C 1.602 178.085 176.600 -0.196 0.000 1.049 239 K CA 1.655 57.803 56.287 -0.231 0.000 0.936 239 K CB 0.059 32.432 32.500 -0.211 0.000 0.722 239 K HN 0.103 nan 8.250 nan 0.000 0.446 240 S N -0.575 114.972 115.700 -0.254 0.000 2.556 240 S HA 0.141 4.611 4.470 0.000 0.000 0.216 240 S C 0.139 174.678 174.600 -0.102 0.000 0.970 240 S CA -0.593 57.551 58.200 -0.092 0.000 0.912 240 S CB 0.110 63.359 63.200 0.083 0.000 0.790 240 S HN 0.233 nan 8.310 nan 0.000 0.504 241 N N 1.868 120.412 118.700 -0.260 0.000 2.673 241 N HA 0.186 4.926 4.740 0.000 0.000 0.265 241 N C -2.629 172.763 175.510 -0.197 0.000 1.709 241 N CA -0.813 52.122 53.050 -0.192 0.000 0.792 241 N CB 1.732 40.005 38.487 -0.356 0.000 1.286 241 N HN 0.233 nan 8.380 nan 0.000 0.506 242 P HA -0.076 nan 4.420 nan 0.000 0.220 242 P C 0.282 177.570 177.300 -0.020 0.000 1.148 242 P CA 1.341 64.391 63.100 -0.083 0.000 0.803 242 P CB 0.439 32.106 31.700 -0.054 0.000 0.782 243 D N -2.878 117.538 120.400 0.027 0.000 2.369 243 D HA -0.013 4.627 4.640 0.000 0.000 0.211 243 D C 0.231 176.604 176.300 0.122 0.000 1.077 243 D CA -0.120 53.912 54.000 0.054 0.000 0.842 243 D CB -0.222 40.594 40.800 0.026 0.000 0.947 243 D HN 0.198 nan 8.370 nan 0.000 0.509 244 W N 3.452 124.728 121.300 -0.041 0.000 2.659 244 W HA 0.107 4.767 4.660 0.000 0.000 0.342 244 W C -0.656 175.923 176.519 0.101 0.000 1.287 244 W CA -0.407 56.967 57.345 0.049 0.000 1.460 244 W CB -0.438 29.062 29.460 0.065 0.000 1.503 244 W HN -0.133 nan 8.180 nan 0.000 0.483 245 D N 2.972 123.571 120.400 0.332 0.000 2.351 245 D HA 0.134 4.774 4.640 0.000 0.000 0.251 245 D C -0.404 176.117 176.300 0.368 0.000 1.137 245 D CA 0.282 54.446 54.000 0.274 0.000 0.879 245 D CB 1.551 42.438 40.800 0.145 0.000 1.181 245 D HN -0.070 nan 8.370 nan 0.000 0.448 246 V N 3.991 124.083 119.914 0.298 0.000 2.293 246 V HA 0.104 4.224 4.120 0.000 0.000 0.275 246 V C 0.667 176.865 176.094 0.174 0.000 1.021 246 V CA -0.340 62.115 62.300 0.259 0.000 0.815 246 V CB 1.122 33.065 31.823 0.201 0.000 1.025 246 V HN 0.528 nan 8.190 nan 0.000 0.448 247 E N 2.864 123.164 120.200 0.165 0.000 2.389 247 E HA 0.172 4.523 4.350 0.000 0.000 0.199 247 E C 0.102 176.792 176.600 0.150 0.000 0.978 247 E CA 0.286 56.768 56.400 0.137 0.000 0.912 247 E CB 0.788 30.557 29.700 0.115 0.000 0.907 247 E HN 0.552 nan 8.360 nan 0.000 0.494 248 K N 1.053 121.547 120.400 0.157 0.000 2.507 248 K HA 0.439 4.759 4.320 0.000 0.000 0.252 248 K C -1.097 175.598 176.600 0.158 0.000 0.943 248 K CA -0.699 55.690 56.287 0.171 0.000 0.808 248 K CB 2.363 34.949 32.500 0.143 0.000 1.142 248 K HN -0.129 nan 8.250 nan 0.000 0.426 249 L N 1.131 122.465 121.223 0.184 0.000 2.408 249 L HA 0.550 4.891 4.340 0.000 0.000 0.268 249 L C -1.318 175.655 176.870 0.170 0.000 0.986 249 L CA 0.145 55.062 54.840 0.128 0.000 0.820 249 L CB 2.464 44.572 42.059 0.080 0.000 1.303 249 L HN 0.534 nan 8.230 nan 0.000 0.411 250 T N 5.410 120.019 114.554 0.090 0.000 2.848 250 T HA 0.610 4.960 4.350 0.000 0.000 0.285 250 T C -0.940 173.775 174.700 0.026 0.000 0.995 250 T CA -0.314 61.844 62.100 0.098 0.000 0.970 250 T CB 1.340 70.260 68.868 0.087 0.000 0.976 250 T HN 0.373 nan 8.240 nan 0.000 0.441 251 L N 3.442 124.724 121.223 0.099 0.000 2.264 251 L HA 0.347 4.687 4.340 0.000 0.000 0.289 251 L C 0.267 177.274 176.870 0.228 0.000 1.044 251 L CA -0.177 54.721 54.840 0.097 0.000 0.807 251 L CB 0.390 42.502 42.059 0.088 0.000 1.192 251 L HN 0.674 nan 8.230 nan 0.000 0.425 252 H N 3.191 122.286 119.070 0.043 0.000 2.690 252 H HA 0.402 4.959 4.556 0.000 0.000 0.289 252 H C -0.758 174.593 175.328 0.039 0.000 1.089 252 H CA -0.904 55.165 56.048 0.034 0.000 1.299 252 H CB 1.023 30.788 29.762 0.004 0.000 1.405 252 H HN 0.284 nan 8.280 nan 0.000 0.463 253 V N 3.788 123.766 119.914 0.105 0.000 2.407 253 V HA 0.306 4.426 4.120 0.000 0.000 0.278 253 V C 0.243 176.295 176.094 -0.070 0.000 1.037 253 V CA -0.398 61.886 62.300 -0.026 0.000 0.900 253 V CB 1.132 32.861 31.823 -0.157 0.000 0.983 253 V HN 0.862 nan 8.190 nan 0.000 0.459 254 S N 2.737 118.439 115.700 0.004 0.000 2.625 254 S HA 0.978 5.448 4.470 0.000 0.000 0.271 254 S C -0.391 174.276 174.600 0.111 0.000 1.161 254 S CA -0.086 58.142 58.200 0.047 0.000 0.820 254 S CB 1.899 65.155 63.200 0.092 0.000 1.137 254 S HN 2.361 nan 8.310 nan 0.000 0.470 255 G N 0.536 109.371 108.800 0.059 0.000 2.539 255 G HA2 0.103 4.064 3.960 0.000 0.000 0.686 255 G HA3 0.103 4.064 3.960 0.000 0.000 0.686 255 G C -1.108 173.760 174.900 -0.052 0.000 1.258 255 G CA -0.598 44.531 45.100 0.048 0.000 0.846 255 G HN 0.874 nan 8.290 nan 0.000 0.647 256 K N 1.139 121.502 120.400 -0.062 0.000 2.262 256 K HA 0.437 4.757 4.320 0.000 0.000 0.288 256 K C 0.958 177.465 176.600 -0.155 0.000 1.090 256 K CA -0.239 55.993 56.287 -0.091 0.000 0.918 256 K CB 0.063 32.527 32.500 -0.060 0.000 1.139 256 K HN 0.755 nan 8.250 nan 0.000 0.462 257 R N 2.889 123.258 120.500 -0.217 0.000 2.855 257 R HA 0.566 4.906 4.340 0.000 0.000 0.266 257 R C -2.915 173.166 176.300 -0.366 0.000 1.034 257 R CA -2.162 53.704 56.100 -0.390 0.000 0.944 257 R CB 0.331 30.308 30.300 -0.537 0.000 1.219 257 R HN 0.245 nan 8.270 nan 0.000 0.474 258 P HA 0.095 nan 4.420 nan 0.000 0.269 258 P C -1.145 176.059 177.300 -0.160 0.000 1.209 258 P CA -0.410 62.534 63.100 -0.261 0.000 0.776 258 P CB 0.514 32.082 31.700 -0.220 0.000 0.876 259 K N 2.444 122.802 120.400 -0.071 0.000 2.276 259 K HA 0.533 4.854 4.320 0.000 0.000 0.285 259 K C -0.028 176.583 176.600 0.019 0.000 1.062 259 K CA 0.089 56.364 56.287 -0.020 0.000 0.918 259 K CB -0.140 32.353 32.500 -0.012 0.000 1.055 259 K HN 0.470 nan 8.250 nan 0.000 0.477 260 M N 3.905 123.537 119.600 0.053 0.000 5.911 260 M HA 0.003 4.483 4.480 0.000 0.000 0.696 260 M C 0.159 176.521 176.300 0.103 0.000 2.480 260 M CA -0.020 55.330 55.300 0.084 0.000 0.192 260 M CB 0.019 32.700 32.600 0.135 0.000 1.400 260 M HN 0.669 nan 8.290 nan 0.000 0.740 261 K N 0.396 120.851 120.400 0.092 0.000 2.057 261 K HA -0.142 4.178 4.320 0.000 0.000 0.206 261 K C 0.615 177.265 176.600 0.083 0.000 1.050 261 K CA 2.195 58.556 56.287 0.124 0.000 0.935 261 K CB 0.226 32.793 32.500 0.112 0.000 0.715 261 K HN 0.438 nan 8.250 nan 0.000 0.439 262 D N -0.284 120.144 120.400 0.046 0.000 2.117 262 D HA -0.086 4.554 4.640 0.000 0.000 0.198 262 D C 1.811 178.128 176.300 0.027 0.000 0.982 262 D CA 1.349 55.364 54.000 0.025 0.000 0.828 262 D CB -0.478 40.328 40.800 0.011 0.000 0.967 262 D HN 0.444 nan 8.370 nan 0.000 0.464 263 G N 0.633 109.454 108.800 0.035 0.000 2.418 263 G HA2 -0.291 3.669 3.960 0.000 0.000 0.217 263 G HA3 -0.291 3.669 3.960 0.000 0.000 0.217 263 G C 1.437 176.348 174.900 0.018 0.000 1.158 263 G CA 0.836 45.951 45.100 0.025 0.000 0.771 263 G HN 0.341 nan 8.290 nan 0.000 0.545 264 E N -0.004 120.229 120.200 0.054 0.000 2.077 264 E HA -0.131 4.219 4.350 0.000 0.000 0.193 264 E C 2.429 179.052 176.600 0.037 0.000 0.989 264 E CA 1.519 57.946 56.400 0.046 0.000 0.800 264 E CB -0.195 29.596 29.700 0.151 0.000 0.746 264 E HN 0.358 nan 8.360 nan 0.000 0.452 265 T N 1.127 115.719 114.554 0.063 0.000 2.821 265 T HA -0.143 4.208 4.350 0.000 0.000 0.267 265 T C 1.770 176.484 174.700 0.023 0.000 1.046 265 T CA 1.322 63.453 62.100 0.052 0.000 1.139 265 T CB -0.136 68.752 68.868 0.032 0.000 0.871 265 T HN 0.158 nan 8.240 nan 0.000 0.454 266 K N 0.726 121.131 120.400 0.009 0.000 2.057 266 K HA -0.072 4.248 4.320 0.000 0.000 0.207 266 K C 2.123 178.713 176.600 -0.017 0.000 1.049 266 K CA 1.057 57.343 56.287 -0.001 0.000 0.931 266 K CB -0.150 32.347 32.500 -0.005 0.000 0.714 266 K HN 0.189 nan 8.250 nan 0.000 0.440 267 I N 1.824 122.373 120.570 -0.036 0.000 2.252 267 I HA -0.243 3.927 4.170 0.000 0.000 0.245 267 I C 2.348 178.422 176.117 -0.072 0.000 1.102 267 I CA 1.084 62.342 61.300 -0.069 0.000 1.385 267 I CB -0.942 36.989 38.000 -0.115 0.000 1.064 267 I HN 0.229 nan 8.210 nan 0.000 0.414 268 L N 0.280 121.472 121.223 -0.052 0.000 1.994 268 L HA -0.241 4.099 4.340 0.000 0.000 0.208 268 L C 2.599 179.448 176.870 -0.035 0.000 1.071 268 L CA 1.415 56.228 54.840 -0.045 0.000 0.745 268 L CB -0.645 41.413 42.059 -0.002 0.000 0.892 268 L HN 0.169 nan 8.230 nan 0.000 0.431 269 K N 0.291 120.700 120.400 0.016 0.000 2.034 269 K HA -0.265 4.055 4.320 0.000 0.000 0.214 269 K C 2.001 178.585 176.600 -0.026 0.000 1.051 269 K CA 1.974 58.284 56.287 0.038 0.000 0.931 269 K CB -0.055 32.490 32.500 0.075 0.000 0.715 269 K HN 0.306 nan 8.250 nan 0.000 0.446 270 E N -0.762 119.418 120.200 -0.033 0.000 2.085 270 E HA -0.182 4.168 4.350 0.000 0.000 0.194 270 E C 1.960 178.518 176.600 -0.071 0.000 0.994 270 E CA 1.814 58.187 56.400 -0.046 0.000 0.801 270 E CB -0.062 29.610 29.700 -0.046 0.000 0.743 270 E HN 0.370 nan 8.360 nan 0.000 0.453 271 T N 0.675 115.175 114.554 -0.091 0.000 2.746 271 T HA -0.130 4.220 4.350 0.000 0.000 0.267 271 T C 2.087 176.705 174.700 -0.136 0.000 1.039 271 T CA 1.134 63.166 62.100 -0.112 0.000 1.142 271 T CB -0.204 68.588 68.868 -0.128 0.000 0.866 271 T HN -0.014 nan 8.240 nan 0.000 0.444 272 V N 1.613 121.416 119.914 -0.184 0.000 2.407 272 V HA -0.121 3.999 4.120 0.000 0.000 0.248 272 V C 2.684 178.659 176.094 -0.198 0.000 1.055 272 V CA 1.463 63.596 62.300 -0.277 0.000 1.049 272 V CB -0.498 30.967 31.823 -0.597 0.000 0.662 272 V HN 0.396 nan 8.190 nan 0.000 0.455 273 E N 0.175 120.294 120.200 -0.135 0.000 2.072 273 E HA -0.198 4.152 4.350 0.000 0.000 0.191 273 E C 2.225 178.796 176.600 -0.049 0.000 0.985 273 E CA 1.173 57.531 56.400 -0.070 0.000 0.801 273 E CB -0.164 29.515 29.700 -0.036 0.000 0.750 273 E HN 0.714 nan 8.360 nan 0.000 0.452 274 E N 0.579 120.749 120.200 -0.050 0.000 2.072 274 E HA -0.107 4.243 4.350 0.000 0.000 0.191 274 E C 2.335 178.928 176.600 -0.011 0.000 0.985 274 E CA 0.595 56.980 56.400 -0.025 0.000 0.801 274 E CB -0.117 29.568 29.700 -0.024 0.000 0.750 274 E HN 0.176 nan 8.360 nan 0.000 0.452 275 L N 1.010 122.211 121.223 -0.036 0.000 2.083 275 L HA -0.213 4.128 4.340 0.000 0.000 0.209 275 L C 2.336 179.204 176.870 -0.005 0.000 1.083 275 L CA 1.248 56.080 54.840 -0.013 0.000 0.752 275 L CB -0.364 41.660 42.059 -0.058 0.000 0.899 275 L HN 0.051 nan 8.230 nan 0.000 0.433 276 K N 0.471 120.853 120.400 -0.030 0.000 2.001 276 K HA -0.236 4.084 4.320 0.000 0.000 0.214 276 K C 2.134 178.737 176.600 0.005 0.000 1.050 276 K CA 1.697 57.978 56.287 -0.011 0.000 0.934 276 K CB -0.174 32.315 32.500 -0.019 0.000 0.718 276 K HN 0.065 nan 8.250 nan 0.000 0.443 277 K N 1.101 121.502 120.400 0.002 0.000 2.077 277 K HA -0.219 4.101 4.320 0.000 0.000 0.213 277 K C 1.904 178.510 176.600 0.010 0.000 1.051 277 K CA 1.844 58.135 56.287 0.006 0.000 0.929 277 K CB -0.062 32.440 32.500 0.003 0.000 0.715 277 K HN 0.232 nan 8.250 nan 0.000 0.451 278 Q N 0.264 120.076 119.800 0.020 0.000 2.415 278 Q HA 0.016 4.356 4.340 0.000 0.000 0.206 278 Q C -0.622 175.392 176.000 0.023 0.000 0.946 278 Q CA 0.165 55.982 55.803 0.024 0.000 0.951 278 Q CB 0.362 29.133 28.738 0.055 0.000 1.026 278 Q HN 0.259 nan 8.270 nan 0.000 0.510 279 E N -0.854 119.361 120.200 0.024 0.000 2.637 279 E HA -0.260 4.090 4.350 0.000 0.000 0.265 279 E C 0.538 177.162 176.600 0.040 0.000 1.073 279 E CA 0.365 56.781 56.400 0.027 0.000 0.778 279 E CB -0.623 29.086 29.700 0.016 0.000 1.362 279 E HN 0.429 nan 8.360 nan 0.000 0.413 280 M N -0.737 118.896 119.600 0.055 0.000 2.334 280 M HA 0.043 4.523 4.480 0.000 0.000 0.266 280 M C 1.322 177.681 176.300 0.098 0.000 1.082 280 M CA 1.037 56.385 55.300 0.079 0.000 1.141 280 M CB -0.116 32.545 32.600 0.103 0.000 1.380 280 M HN 0.165 nan 8.290 nan 0.000 0.440 281 V N -3.453 116.502 119.914 0.069 0.000 3.126 281 V HA 0.580 4.700 4.120 0.000 0.000 0.314 281 V C 0.232 176.365 176.094 0.065 0.000 1.138 281 V CA -1.424 60.922 62.300 0.077 0.000 1.034 281 V CB 1.455 33.296 31.823 0.032 0.000 1.075 281 V HN 0.126 nan 8.190 nan 0.000 0.442 282 S N 0.364 116.112 115.700 0.079 0.000 2.558 282 S HA 0.133 4.603 4.470 0.000 0.000 0.293 282 S C 1.049 175.682 174.600 0.056 0.000 1.292 282 S CA 0.227 58.470 58.200 0.071 0.000 1.063 282 S CB 0.128 63.380 63.200 0.086 0.000 0.831 282 S HN 0.803 nan 8.310 nan 0.000 0.499 283 R N 2.068 122.597 120.500 0.049 0.000 2.316 283 R HA 0.065 4.406 4.340 0.000 0.000 0.202 283 R C 0.069 176.403 176.300 0.057 0.000 1.029 283 R CA 0.845 56.970 56.100 0.043 0.000 1.018 283 R CB 0.035 30.355 30.300 0.034 0.000 0.888 283 R HN 0.652 nan 8.270 nan 0.000 0.471 284 D N 0.591 121.034 120.400 0.070 0.000 2.772 284 D HA 0.030 4.670 4.640 0.000 0.000 0.272 284 D C -0.484 175.887 176.300 0.119 0.000 1.314 284 D CA -0.045 54.009 54.000 0.089 0.000 0.835 284 D CB 0.905 41.751 40.800 0.076 0.000 1.080 284 D HN -0.079 nan 8.370 nan 0.000 0.482 285 V N 1.544 121.534 119.914 0.125 0.000 2.673 285 V HA -0.050 4.071 4.120 0.000 0.000 0.303 285 V C 0.163 176.411 176.094 0.258 0.000 1.046 285 V CA 0.226 62.623 62.300 0.161 0.000 1.126 285 V CB 0.689 32.580 31.823 0.113 0.000 0.934 285 V HN -0.021 nan 8.190 nan 0.000 0.487 286 K N 7.493 128.050 120.400 0.262 0.000 2.276 286 K HA 0.362 4.683 4.320 0.000 0.000 0.285 286 K C -0.779 176.063 176.600 0.403 0.000 1.062 286 K CA 0.056 56.538 56.287 0.326 0.000 0.918 286 K CB 1.136 33.815 32.500 0.298 0.000 1.055 286 K HN 0.790 nan 8.250 nan 0.000 0.477 287 Y N -1.078 119.308 120.300 0.144 0.000 2.588 287 Y HA 0.753 5.303 4.550 0.000 0.000 0.343 287 Y C -1.397 174.428 175.900 -0.126 0.000 1.065 287 Y CA -1.420 56.720 58.100 0.067 0.000 1.038 287 Y CB 1.544 40.014 38.460 0.016 0.000 1.297 287 Y HN 0.448 nan 8.280 nan 0.000 0.467 288 A N 3.145 125.921 122.820 -0.075 0.000 2.414 288 A HA 0.792 5.112 4.320 0.000 0.000 0.306 288 A C -1.571 175.994 177.584 -0.031 0.000 1.054 288 A CA -0.892 50.938 52.037 -0.346 0.000 0.724 288 A CB 1.054 19.809 19.000 -0.408 0.000 1.267 288 A HN 0.758 nan 8.150 nan 0.000 0.418 289 I N 2.558 123.083 120.570 -0.074 0.000 2.362 289 I HA 0.381 4.551 4.170 0.000 0.000 0.289 289 I C -1.186 174.955 176.117 0.040 0.000 0.994 289 I CA -0.680 60.655 61.300 0.058 0.000 1.158 289 I CB 1.464 39.519 38.000 0.093 0.000 1.315 289 I HN 0.342 nan 8.210 nan 0.000 0.451 290 L N 6.226 127.525 121.223 0.127 0.000 2.365 290 L HA 0.436 4.776 4.340 0.000 0.000 0.273 290 L C -0.204 176.813 176.870 0.244 0.000 1.000 290 L CA -0.646 54.270 54.840 0.125 0.000 0.819 290 L CB 1.386 43.498 42.059 0.088 0.000 1.284 290 L HN 0.462 nan 8.230 nan 0.000 0.418 291 H N 3.713 122.778 119.070 -0.009 0.000 2.594 291 H HA 0.412 4.968 4.556 0.000 0.000 0.304 291 H C -0.924 174.378 175.328 -0.042 0.000 1.068 291 H CA -0.973 55.067 56.048 -0.014 0.000 1.308 291 H CB 1.559 31.317 29.762 -0.007 0.000 1.409 291 H HN 0.211 nan 8.280 nan 0.000 0.460 292 L N 4.246 125.478 121.223 0.016 0.000 2.272 292 L HA 0.233 4.573 4.340 0.000 0.000 0.289 292 L C -0.198 176.652 176.870 -0.034 0.000 1.032 292 L CA -0.074 54.734 54.840 -0.053 0.000 0.810 292 L CB 0.913 42.886 42.059 -0.143 0.000 1.205 292 L HN 0.640 nan 8.230 nan 0.000 0.422 293 N N 1.888 120.570 118.700 -0.030 0.000 2.371 293 N HA 0.381 5.121 4.740 0.000 0.000 0.291 293 N C -1.278 174.200 175.510 -0.054 0.000 1.053 293 N CA -0.864 52.163 53.050 -0.037 0.000 0.870 293 N CB 1.889 40.362 38.487 -0.024 0.000 1.503 293 N HN 0.511 nan 8.380 nan 0.000 0.485 294 E N 1.067 121.228 120.200 -0.065 0.000 2.384 294 E HA 0.152 4.502 4.350 0.000 0.000 0.266 294 E C 0.011 176.546 176.600 -0.108 0.000 1.012 294 E CA 0.020 56.374 56.400 -0.076 0.000 0.901 294 E CB 0.638 30.298 29.700 -0.066 0.000 0.967 294 E HN 0.554 nan 8.360 nan 0.000 0.435 295 T N -1.033 113.453 114.554 -0.113 0.000 2.888 295 T HA 0.249 4.599 4.350 0.000 0.000 0.288 295 T C -0.138 174.475 174.700 -0.144 0.000 1.063 295 T CA -1.066 60.928 62.100 -0.176 0.000 1.010 295 T CB 0.828 69.643 68.868 -0.088 0.000 1.214 295 T HN 0.354 nan 8.240 nan 0.000 0.533 296 H N 2.060 121.142 119.070 0.020 0.000 3.034 296 H HA 0.208 4.764 4.556 0.000 0.000 0.324 296 H C -1.978 173.331 175.328 -0.032 0.000 1.015 296 H CA -0.945 55.112 56.048 0.015 0.000 1.429 296 H CB -0.063 29.731 29.762 0.053 0.000 1.429 296 H HN 0.469 nan 8.280 nan 0.000 0.585 297 P HA 0.038 nan 4.420 nan 0.000 0.270 297 P C -0.352 176.661 177.300 -0.479 0.000 1.227 297 P CA 0.156 63.037 63.100 -0.366 0.000 0.788 297 P CB 0.477 31.912 31.700 -0.442 0.000 0.926 298 F N -2.485 117.000 119.950 -0.775 0.000 2.711 298 F HA 0.701 5.228 4.527 0.000 0.000 0.313 298 F C -1.921 173.381 175.800 -0.830 0.000 1.141 298 F CA -1.430 56.157 58.000 -0.688 0.000 0.941 298 F CB 1.118 40.006 39.000 -0.186 0.000 1.349 298 F HN 0.232 nan 8.300 nan 0.000 0.464 299 W N 2.420 123.895 121.300 0.291 0.000 2.538 299 W HA 0.588 5.248 4.660 0.000 0.000 0.322 299 W C -1.267 175.387 176.519 0.226 0.000 1.028 299 W CA -1.233 56.202 57.345 0.150 0.000 1.228 299 W CB 2.065 31.576 29.460 0.085 0.000 1.356 299 W HN 0.343 nan 8.180 nan 0.000 0.452 300 V N 5.118 125.221 119.914 0.314 0.000 2.521 300 V HA -0.005 4.115 4.120 0.000 0.000 0.286 300 V C 0.691 176.909 176.094 0.206 0.000 1.034 300 V CA 0.244 62.688 62.300 0.240 0.000 1.045 300 V CB 0.210 32.133 31.823 0.168 0.000 0.974 300 V HN 0.532 nan 8.190 nan 0.000 0.480 313 G N 1.979 110.700 108.800 -0.131 0.000 2.159 313 G HA2 -0.280 3.680 3.960 0.000 0.000 0.256 313 G HA3 -0.280 3.680 3.960 0.000 0.000 0.256 313 G C 0.433 175.160 174.900 -0.287 0.000 0.977 313 G CA 0.937 45.772 45.100 -0.443 0.000 0.652 313 G HN 0.156 nan 8.290 nan 0.000 0.531 314 T N 1.043 115.517 114.554 -0.133 0.000 2.901 314 T HA 0.456 4.806 4.350 0.000 0.000 0.301 314 T C 0.406 175.069 174.700 -0.062 0.000 1.012 314 T CA 0.285 62.337 62.100 -0.081 0.000 1.135 314 T CB 1.321 70.174 68.868 -0.026 0.000 0.936 314 T HN 0.359 nan 8.240 nan 0.000 0.539 315 K N 2.170 122.537 120.400 -0.055 0.000 2.265 315 K HA 0.572 4.892 4.320 0.000 0.000 0.267 315 K C -1.011 175.598 176.600 0.014 0.000 0.994 315 K CA -0.648 55.617 56.287 -0.036 0.000 0.860 315 K CB 1.532 33.971 32.500 -0.101 0.000 1.099 315 K HN 0.287 nan 8.250 nan 0.000 0.448 316 V N 3.360 123.307 119.914 0.055 0.000 2.495 316 V HA 0.300 4.420 4.120 0.000 0.000 0.298 316 V C -0.415 175.736 176.094 0.095 0.000 1.031 316 V CA -0.893 61.438 62.300 0.050 0.000 0.871 316 V CB 1.655 33.492 31.823 0.023 0.000 0.988 316 V HN 0.645 nan 8.190 nan 0.000 0.432 317 K N 3.969 124.392 120.400 0.038 0.000 2.240 317 K HA 0.567 4.887 4.320 0.000 0.000 0.271 317 K C 0.056 176.551 176.600 -0.174 0.000 1.018 317 K CA -0.566 55.654 56.287 -0.111 0.000 0.874 317 K CB 1.227 33.716 32.500 -0.018 0.000 1.098 317 K HN 0.641 nan 8.250 nan 0.000 0.458 318 L N 1.976 123.040 121.223 -0.266 0.000 2.357 318 L HA 0.146 4.486 4.340 0.000 0.000 0.211 318 L C 0.821 177.584 176.870 -0.179 0.000 1.075 318 L CA -0.041 54.693 54.840 -0.177 0.000 0.830 318 L CB 0.354 42.329 42.059 -0.140 0.000 0.996 318 L HN 0.764 nan 8.230 nan 0.000 0.467 319 S N -2.036 113.507 115.700 -0.262 0.000 2.661 319 S HA 0.127 4.597 4.470 0.000 0.000 0.268 319 S C 0.680 175.154 174.600 -0.210 0.000 1.162 319 S CA 0.020 58.113 58.200 -0.177 0.000 0.817 319 S CB 0.973 64.099 63.200 -0.123 0.000 1.141 319 S HN 0.061 nan 8.310 nan 0.000 0.477 320 S N 0.535 116.202 115.700 -0.055 0.000 2.442 320 S HA 0.012 4.482 4.470 0.000 0.000 0.236 320 S C 1.096 175.790 174.600 0.156 0.000 1.007 320 S CA 1.092 59.352 58.200 0.100 0.000 0.965 320 S CB -0.580 62.675 63.200 0.092 0.000 0.773 320 S HN 0.697 nan 8.310 nan 0.000 0.504 321 K N -0.056 120.356 120.400 0.020 0.000 2.355 321 K HA 0.271 4.591 4.320 0.000 0.000 0.198 321 K C -0.009 176.605 176.600 0.024 0.000 1.039 321 K CA -0.068 56.285 56.287 0.111 0.000 1.075 321 K CB 0.550 33.080 32.500 0.050 0.000 0.870 321 K HN 0.274 nan 8.250 nan 0.000 0.540 322 R N 0.514 120.860 120.500 -0.258 0.000 2.437 322 R HA 0.391 4.731 4.340 0.000 0.000 0.310 322 R C -1.261 174.745 176.300 -0.489 0.000 0.955 322 R CA -0.541 55.432 56.100 -0.212 0.000 0.851 322 R CB 1.070 31.289 30.300 -0.135 0.000 1.161 322 R HN -0.087 nan 8.270 nan 0.000 0.446 323 Y N 1.505 121.807 120.300 0.003 0.000 2.605 323 Y HA 0.561 5.111 4.550 0.000 0.000 0.343 323 Y C -0.317 175.572 175.900 -0.018 0.000 1.036 323 Y CA -1.028 57.068 58.100 -0.008 0.000 1.065 323 Y CB 1.981 40.433 38.460 -0.013 0.000 1.288 323 Y HN 0.203 nan 8.280 nan 0.000 0.481 324 L N 2.715 124.021 121.223 0.138 0.000 2.408 324 L HA 0.494 4.834 4.340 0.000 0.000 0.268 324 L C -1.655 175.252 176.870 0.061 0.000 0.986 324 L CA -1.063 53.822 54.840 0.075 0.000 0.820 324 L CB 2.273 44.367 42.059 0.059 0.000 1.303 324 L HN 0.387 nan 8.230 nan 0.000 0.411 325 L N 3.145 124.386 121.223 0.030 0.000 2.325 325 L HA 0.560 4.901 4.340 0.000 0.000 0.281 325 L C 0.016 176.890 176.870 0.007 0.000 1.004 325 L CA -0.024 54.820 54.840 0.006 0.000 0.823 325 L CB 1.684 43.737 42.059 -0.010 0.000 1.236 325 L HN 0.658 nan 8.230 nan 0.000 0.415 326 T N 3.327 117.884 114.554 0.006 0.000 2.829 326 T HA 0.810 5.160 4.350 0.000 0.000 0.282 326 T C -0.459 174.223 174.700 -0.031 0.000 0.990 326 T CA -0.623 61.469 62.100 -0.014 0.000 1.028 326 T CB 1.122 70.010 68.868 0.034 0.000 0.951 326 T HN 0.410 nan 8.240 nan 0.000 0.460 327 L N 2.636 123.811 121.223 -0.081 0.000 2.422 327 L HA 0.526 4.866 4.340 0.000 0.000 0.264 327 L C -0.323 176.462 176.870 -0.141 0.000 0.984 327 L CA -1.279 53.530 54.840 -0.051 0.000 0.819 327 L CB 1.400 43.448 42.059 -0.018 0.000 1.330 327 L HN 0.462 nan 8.230 nan 0.000 0.410 328 L N 2.008 123.168 121.223 -0.104 0.000 2.536 328 L HA 0.020 4.360 4.340 0.000 0.000 0.294 328 L C 0.579 177.315 176.870 -0.223 0.000 1.257 328 L CA 0.707 55.455 54.840 -0.153 0.000 0.850 328 L CB -0.125 41.884 42.059 -0.084 0.000 1.105 328 L HN 0.555 nan 8.230 nan 0.000 0.517 329 Q N 4.843 124.441 119.800 -0.336 0.000 2.332 329 Q HA 0.109 4.449 4.340 0.000 0.000 0.263 329 Q C -1.416 174.379 176.000 -0.342 0.000 0.979 329 Q CA -1.333 54.156 55.803 -0.524 0.000 0.885 329 Q CB 0.486 28.633 28.738 -0.985 0.000 1.218 329 Q HN 0.405 nan 8.270 nan 0.000 0.405 330 P HA -0.113 nan 4.420 nan 0.000 0.234 330 P C -0.148 177.245 177.300 0.154 0.000 1.167 330 P CA 0.803 63.904 63.100 0.003 0.000 0.763 330 P CB 0.146 31.885 31.700 0.066 0.000 0.835 341 T N 5.637 120.314 114.554 0.206 0.000 2.842 341 T HA 0.625 4.975 4.350 0.000 0.000 0.308 341 T C -2.777 171.960 174.700 0.061 0.000 1.041 341 T CA -1.009 61.167 62.100 0.127 0.000 0.964 341 T CB 1.718 70.625 68.868 0.065 0.000 0.972 341 T HN 0.840 nan 8.240 nan 0.000 0.460 342 P HA 0.406 nan 4.420 nan 0.000 0.279 342 P C -0.923 176.082 177.300 -0.491 0.000 1.239 342 P CA -0.531 62.356 63.100 -0.355 0.000 0.789 342 P CB 0.901 32.503 31.700 -0.164 0.000 0.933 343 I N 2.700 122.800 120.570 -0.784 0.000 2.533 343 I HA 0.305 4.476 4.170 0.000 0.000 0.290 343 I C 0.436 176.084 176.117 -0.781 0.000 1.056 343 I CA -1.117 59.711 61.300 -0.786 0.000 1.057 343 I CB 2.143 39.451 38.000 -1.153 0.000 1.240 343 I HN 0.406 nan 8.210 nan 0.000 0.423 344 K N 5.969 126.067 120.400 -0.504 0.000 2.367 344 K HA 0.685 5.005 4.320 0.000 0.000 0.263 344 K C -2.976 173.471 176.600 -0.254 0.000 1.000 344 K CA -1.558 54.511 56.287 -0.363 0.000 0.891 344 K CB 1.491 33.835 32.500 -0.260 0.000 1.117 344 K HN 0.138 nan 8.250 nan 0.000 0.443 345 P HA 0.196 nan 4.420 nan 0.000 0.281 345 P C -1.332 175.937 177.300 -0.052 0.000 1.249 345 P CA -0.816 62.247 63.100 -0.061 0.000 0.810 345 P CB 0.898 32.645 31.700 0.077 0.000 1.008 346 L N 1.580 122.784 121.223 -0.032 0.000 2.349 346 L HA 0.506 4.846 4.340 0.000 0.000 0.278 346 L C -0.108 176.752 176.870 -0.016 0.000 0.996 346 L CA -0.430 54.386 54.840 -0.040 0.000 0.825 346 L CB 1.598 43.623 42.059 -0.057 0.000 1.243 346 L HN 0.323 nan 8.230 nan 0.000 0.412 347 S N 4.320 120.011 115.700 -0.015 0.000 2.545 347 S HA 0.688 5.158 4.470 0.000 0.000 0.275 347 S C -0.672 173.935 174.600 0.011 0.000 1.299 347 S CA -0.407 57.796 58.200 0.006 0.000 1.048 347 S CB 0.727 63.927 63.200 0.000 0.000 0.938 347 S HN 0.503 nan 8.310 nan 0.000 0.496 348 V N 5.284 125.228 119.914 0.049 0.000 2.447 348 V HA 0.472 4.592 4.120 0.000 0.000 0.292 348 V C -0.277 175.889 176.094 0.121 0.000 1.021 348 V CA -0.673 61.661 62.300 0.057 0.000 0.850 348 V CB 1.374 33.214 31.823 0.028 0.000 1.005 348 V HN 0.959 nan 8.190 nan 0.000 0.426 349 E N 4.491 124.741 120.200 0.082 0.000 2.176 349 E HA 0.551 4.901 4.350 0.000 0.000 0.267 349 E C -1.021 175.593 176.600 0.024 0.000 0.893 349 E CA -0.813 55.622 56.400 0.058 0.000 0.761 349 E CB 1.654 31.340 29.700 -0.024 0.000 1.133 349 E HN 0.679 nan 8.360 nan 0.000 0.409 350 I N 5.990 126.592 120.570 0.053 0.000 2.294 350 I HA 0.029 4.199 4.170 0.000 0.000 0.295 350 I C 1.361 177.419 176.117 -0.098 0.000 1.098 350 I CA -0.258 61.021 61.300 -0.036 0.000 1.277 350 I CB 0.689 38.679 38.000 -0.015 0.000 1.434 350 I HN 0.474 nan 8.210 nan 0.000 0.498 351 V N 1.645 121.464 119.914 -0.158 0.000 3.174 351 V HA 0.184 4.305 4.120 0.000 0.000 0.254 351 V C 0.723 176.728 176.094 -0.149 0.000 1.120 351 V CA 0.446 62.632 62.300 -0.189 0.000 1.114 351 V CB 0.322 31.945 31.823 -0.333 0.000 0.756 351 V HN 0.654 nan 8.190 nan 0.000 0.467 352 S N 0.710 116.303 115.700 -0.178 0.000 2.537 352 S HA 0.557 5.027 4.470 0.000 0.000 0.271 352 S C -2.164 172.176 174.600 -0.434 0.000 1.148 352 S CA -0.167 57.899 58.200 -0.224 0.000 0.868 352 S CB 1.699 64.824 63.200 -0.126 0.000 1.115 352 S HN 0.888 nan 8.310 nan 0.000 0.461 353 D N 1.616 121.682 120.400 -0.556 0.000 2.648 353 D HA 0.207 4.847 4.640 0.000 0.000 0.244 353 D C -1.239 174.656 176.300 -0.676 0.000 1.244 353 D CA -0.594 52.851 54.000 -0.926 0.000 0.772 353 D CB 0.809 40.773 40.800 -1.393 0.000 1.379 353 D HN 0.501 nan 8.370 nan 0.000 0.428 354 N N 0.426 118.720 118.700 -0.677 0.000 2.458 354 N HA 0.096 4.837 4.740 0.000 0.000 0.274 354 N C -0.970 174.549 175.510 0.014 0.000 1.242 354 N CA -0.459 52.442 53.050 -0.249 0.000 0.904 354 N CB -0.129 38.267 38.487 -0.152 0.000 1.206 354 N HN 0.343 nan 8.380 nan 0.000 0.510 355 W N 1.644 122.908 121.300 -0.060 0.000 2.251 355 W HA 0.331 4.991 4.660 0.000 0.000 0.329 355 W C 1.065 177.617 176.519 0.055 0.000 1.234 355 W CA -0.915 56.429 57.345 -0.002 0.000 1.228 355 W CB 0.285 29.728 29.460 -0.028 0.000 1.135 355 W HN 0.000 nan 8.180 nan 0.000 0.576 356 T N -1.511 113.202 114.554 0.265 0.000 2.860 356 T HA 0.043 4.393 4.350 0.000 0.000 0.299 356 T C 1.342 176.158 174.700 0.193 0.000 1.045 356 T CA -0.011 62.190 62.100 0.168 0.000 1.071 356 T CB 1.419 70.348 68.868 0.102 0.000 0.985 356 T HN 0.399 nan 8.240 nan 0.000 0.537 357 S N 0.790 116.558 115.700 0.114 0.000 2.387 357 S HA -0.179 4.291 4.470 0.000 0.000 0.230 357 S C 1.767 176.433 174.600 0.110 0.000 1.035 357 S CA 1.884 60.129 58.200 0.075 0.000 1.014 357 S CB -0.656 62.558 63.200 0.023 0.000 0.836 357 S HN 0.834 nan 8.310 nan 0.000 0.466 358 E N 0.925 121.180 120.200 0.092 0.000 2.047 358 E HA -0.046 4.304 4.350 0.000 0.000 0.191 358 E C 2.184 178.828 176.600 0.073 0.000 0.987 358 E CA 1.270 57.715 56.400 0.076 0.000 0.799 358 E CB -0.223 29.502 29.700 0.041 0.000 0.752 358 E HN 0.599 nan 8.360 nan 0.000 0.449 359 E N -0.538 119.694 120.200 0.053 0.000 2.204 359 E HA -0.210 4.140 4.350 0.000 0.000 0.195 359 E C 1.616 178.202 176.600 -0.023 0.000 0.990 359 E CA 0.549 56.940 56.400 -0.015 0.000 0.821 359 E CB -0.111 29.561 29.700 -0.048 0.000 0.750 359 E HN 0.304 nan 8.360 nan 0.000 0.477 360 Y N 0.178 120.442 120.300 -0.059 0.000 2.030 360 Y HA -0.354 4.196 4.550 0.000 0.000 0.274 360 Y C 1.846 177.634 175.900 -0.187 0.000 1.153 360 Y CA 2.141 60.176 58.100 -0.109 0.000 1.115 360 Y CB -0.443 37.927 38.460 -0.151 0.000 0.969 360 Y HN 0.098 nan 8.280 nan 0.000 0.488 361 Y N -1.651 118.808 120.300 0.264 0.000 2.421 361 Y HA -0.220 4.330 4.550 0.000 0.000 0.292 361 Y C 2.549 178.489 175.900 0.066 0.000 1.136 361 Y CA 1.275 59.481 58.100 0.176 0.000 1.255 361 Y CB -0.463 38.146 38.460 0.248 0.000 0.991 361 Y HN 0.381 nan 8.280 nan 0.000 0.552 362 H N 0.207 119.305 119.070 0.046 0.000 2.326 362 H HA -0.136 4.421 4.556 0.000 0.000 0.301 362 H C 1.918 177.128 175.328 -0.196 0.000 1.081 362 H CA 2.037 58.060 56.048 -0.042 0.000 1.334 362 H CB -0.137 29.579 29.762 -0.076 0.000 1.385 362 H HN 0.073 nan 8.280 nan 0.000 0.504 363 N N 0.184 118.586 118.700 -0.498 0.000 2.104 363 N HA -0.142 4.598 4.740 0.000 0.000 0.190 363 N C 2.105 177.152 175.510 -0.772 0.000 1.024 363 N CA 1.294 53.799 53.050 -0.908 0.000 0.853 363 N CB -0.508 36.852 38.487 -1.878 0.000 1.008 363 N HN 0.241 nan 8.380 nan 0.000 0.424 364 V N 1.503 121.054 119.914 -0.606 0.000 2.233 364 V HA -0.260 3.860 4.120 0.000 0.000 0.247 364 V C 2.183 178.056 176.094 -0.369 0.000 1.050 364 V CA 1.596 63.654 62.300 -0.402 0.000 1.010 364 V CB -0.685 30.950 31.823 -0.313 0.000 0.637 364 V HN 0.430 nan 8.190 nan 0.000 0.444 365 H N -0.167 118.745 119.070 -0.263 0.000 2.321 365 H HA -0.253 4.303 4.556 0.000 0.000 0.295 365 H C 2.483 177.653 175.328 -0.264 0.000 1.102 365 H CA 2.439 58.343 56.048 -0.239 0.000 1.266 365 H CB -0.098 29.543 29.762 -0.200 0.000 1.363 365 H HN 0.542 nan 8.280 nan 0.000 0.492 366 E N 0.278 120.348 120.200 -0.217 0.000 2.058 366 E HA -0.125 4.226 4.350 0.000 0.000 0.194 366 E C 2.468 178.993 176.600 -0.124 0.000 0.997 366 E CA 0.768 57.056 56.400 -0.188 0.000 0.801 366 E CB -0.073 29.468 29.700 -0.265 0.000 0.746 366 E HN 0.354 nan 8.360 nan 0.000 0.450 367 I N 0.527 121.018 120.570 -0.132 0.000 2.315 367 I HA -0.274 3.896 4.170 0.000 0.000 0.248 367 I C 2.025 178.092 176.117 -0.083 0.000 1.117 367 I CA 0.783 62.059 61.300 -0.039 0.000 1.404 367 I CB -0.001 38.033 38.000 0.057 0.000 1.071 367 I HN 0.216 nan 8.210 nan 0.000 0.419 368 L N -0.118 121.003 121.223 -0.170 0.000 2.044 368 L HA -0.217 4.123 4.340 0.000 0.000 0.205 368 L C 2.148 178.904 176.870 -0.190 0.000 1.075 368 L CA 1.201 55.929 54.840 -0.187 0.000 0.747 368 L CB -0.822 41.080 42.059 -0.261 0.000 0.903 368 L HN 0.198 nan 8.230 nan 0.000 0.435 369 D N 0.174 120.436 120.400 -0.230 0.000 2.133 369 D HA -0.271 4.369 4.640 0.000 0.000 0.192 369 D C 1.998 177.910 176.300 -0.646 0.000 1.001 369 D CA 1.513 55.259 54.000 -0.422 0.000 0.844 369 D CB -0.106 40.511 40.800 -0.305 0.000 0.944 369 D HN 0.353 nan 8.370 nan 0.000 0.447 370 E N -0.026 120.014 120.200 -0.266 0.000 2.077 370 E HA -0.154 4.196 4.350 0.000 0.000 0.193 370 E C 2.235 178.807 176.600 -0.047 0.000 0.989 370 E CA 0.689 57.053 56.400 -0.060 0.000 0.800 370 E CB -0.132 29.604 29.700 0.060 0.000 0.746 370 E HN 0.262 nan 8.360 nan 0.000 0.452 371 I N 0.170 120.708 120.570 -0.054 0.000 2.226 371 I HA -0.269 3.901 4.170 0.000 0.000 0.245 371 I C 2.265 178.336 176.117 -0.077 0.000 1.100 371 I CA 1.166 62.437 61.300 -0.049 0.000 1.374 371 I CB -0.353 37.579 38.000 -0.114 0.000 1.057 371 I HN 0.259 nan 8.210 nan 0.000 0.413 372 Y N 1.106 121.265 120.300 -0.236 0.000 2.128 372 Y HA -0.355 4.195 4.550 0.000 0.000 0.284 372 Y C 2.412 178.237 175.900 -0.125 0.000 1.154 372 Y CA 1.711 59.678 58.100 -0.221 0.000 1.149 372 Y CB -0.555 37.727 38.460 -0.297 0.000 0.976 372 Y HN 0.105 nan 8.280 nan 0.000 0.505 373 Y N -0.099 120.158 120.300 -0.071 0.000 2.165 373 Y HA -0.246 4.304 4.550 0.000 0.000 0.286 373 Y C 2.456 178.259 175.900 -0.161 0.000 1.155 373 Y CA 1.222 59.236 58.100 -0.143 0.000 1.164 373 Y CB -1.299 37.152 38.460 -0.016 0.000 0.978 373 Y HN 0.152 nan 8.280 nan 0.000 0.513 374 L N -0.175 121.044 121.223 -0.007 0.000 2.275 374 L HA -0.162 4.178 4.340 0.000 0.000 0.215 374 L C 2.335 179.100 176.870 -0.176 0.000 1.119 374 L CA 1.500 56.270 54.840 -0.118 0.000 0.790 374 L CB -0.613 41.356 42.059 -0.150 0.000 0.919 374 L HN 0.317 nan 8.230 nan 0.000 0.443 375 S N -1.286 114.306 115.700 -0.181 0.000 2.527 375 S HA -0.022 4.448 4.470 0.000 0.000 0.222 375 S C 1.693 176.204 174.600 -0.150 0.000 0.985 375 S CA 0.189 58.279 58.200 -0.183 0.000 0.921 375 S CB 0.056 63.141 63.200 -0.192 0.000 0.772 375 S HN 0.207 nan 8.310 nan 0.000 0.529 376 K N 0.558 120.880 120.400 -0.129 0.000 2.367 376 K HA 0.361 4.681 4.320 0.000 0.000 0.194 376 K C 0.207 176.930 176.600 0.204 0.000 1.027 376 K CA 0.004 56.295 56.287 0.007 0.000 1.075 376 K CB -0.141 32.329 32.500 -0.050 0.000 0.845 376 K HN 0.509 nan 8.250 nan 0.000 0.529 377 M N 2.168 121.818 119.600 0.085 0.000 2.084 377 M HA 0.247 4.727 4.480 0.000 0.000 0.351 377 M C -1.226 175.074 176.300 -0.000 0.000 1.240 377 M CA -0.359 54.982 55.300 0.069 0.000 1.083 377 M CB 0.483 33.009 32.600 -0.124 0.000 1.593 377 M HN -0.071 nan 8.290 nan 0.000 0.463 378 N N 4.671 123.482 118.700 0.185 0.000 2.599 378 N HA 0.245 4.985 4.740 0.000 0.000 0.283 378 N C -1.465 174.301 175.510 0.425 0.000 1.160 378 N CA -0.330 52.869 53.050 0.247 0.000 0.869 378 N CB 0.631 39.265 38.487 0.244 0.000 1.448 378 N HN 0.693 nan 8.380 nan 0.000 0.535 379 W N 2.488 123.908 121.300 0.200 0.000 3.388 379 W HA 0.350 5.011 4.660 0.000 0.000 0.324 379 W C 1.545 178.015 176.519 -0.083 0.000 1.250 379 W CA -0.361 56.936 57.345 -0.079 0.000 1.809 379 W CB -0.336 28.997 29.460 -0.212 0.000 1.083 379 W HN 0.583 nan 8.180 nan 0.000 0.685 380 R N -0.104 120.535 120.500 0.232 0.000 2.193 380 R HA 0.169 4.510 4.340 0.000 0.000 0.213 380 R C 1.052 177.422 176.300 0.116 0.000 1.055 380 R CA 1.260 57.435 56.100 0.125 0.000 0.995 380 R CB 0.101 30.483 30.300 0.137 0.000 0.893 380 R HN 0.156 nan 8.270 nan 0.000 0.459 381 G N -2.559 106.348 108.800 0.178 0.000 2.428 381 G HA2 0.116 4.076 3.960 0.000 0.000 0.304 381 G HA3 0.116 4.076 3.960 0.000 0.000 0.304 381 G C -0.557 174.504 174.900 0.270 0.000 1.303 381 G CA -0.778 44.440 45.100 0.197 0.000 0.825 381 G HN -0.015 nan 8.290 nan 0.000 0.484 382 F N 0.503 120.656 119.950 0.339 0.000 2.293 382 F HA 0.242 4.769 4.527 0.000 0.000 0.297 382 F C 1.930 177.826 175.800 0.160 0.000 1.089 382 F CA 0.742 58.902 58.000 0.267 0.000 1.377 382 F CB 0.191 39.299 39.000 0.179 0.000 1.051 382 F HN -0.080 nan 8.300 nan 0.000 0.511 383 R N 0.513 121.199 120.500 0.311 0.000 2.298 383 R HA 0.210 4.551 4.340 0.000 0.000 0.310 383 R C 0.448 176.867 176.300 0.198 0.000 1.068 383 R CA -0.329 55.899 56.100 0.213 0.000 0.957 383 R CB 1.005 31.400 30.300 0.159 0.000 1.003 383 R HN -0.059 nan 8.270 nan 0.000 0.454 384 S N 1.554 117.362 115.700 0.180 0.000 2.599 384 S HA -0.109 4.361 4.470 0.000 0.000 0.303 384 S C 1.283 175.950 174.600 0.112 0.000 1.267 384 S CA -0.060 58.233 58.200 0.155 0.000 1.055 384 S CB 0.497 63.772 63.200 0.125 0.000 0.790 384 S HN 0.638 nan 8.310 nan 0.000 0.500 385 R N 3.586 124.141 120.500 0.092 0.000 2.236 385 R HA 0.081 4.421 4.340 0.000 0.000 0.208 385 R C 0.612 176.921 176.300 0.016 0.000 1.036 385 R CA 1.206 57.344 56.100 0.064 0.000 1.001 385 R CB -0.379 29.957 30.300 0.060 0.000 0.896 385 R HN 0.862 nan 8.270 nan 0.000 0.464 386 N N -0.851 117.841 118.700 -0.012 0.000 2.693 386 N HA -0.227 4.513 4.740 0.000 0.000 0.249 386 N C -1.532 173.935 175.510 -0.072 0.000 1.119 386 N CA 1.245 54.261 53.050 -0.057 0.000 0.717 386 N CB -0.991 37.459 38.487 -0.061 0.000 1.071 386 N HN 0.188 nan 8.380 nan 0.000 0.555 387 L N -0.245 120.935 121.223 -0.071 0.000 2.386 387 L HA 0.590 4.930 4.340 0.000 0.000 0.271 387 L C -2.245 174.543 176.870 -0.138 0.000 0.993 387 L CA -2.016 52.769 54.840 -0.092 0.000 0.819 387 L CB 1.719 43.737 42.059 -0.069 0.000 1.294 387 L HN -0.231 nan 8.230 nan 0.000 0.414 388 P HA -0.014 nan 4.420 nan 0.000 0.264 388 P C 0.968 178.082 177.300 -0.310 0.000 1.193 388 P CA 0.185 63.157 63.100 -0.212 0.000 0.763 388 P CB 0.710 32.307 31.700 -0.172 0.000 0.810 389 V N 3.684 123.309 119.914 -0.482 0.000 2.380 389 V HA -0.272 3.848 4.120 0.000 0.000 0.251 389 V C 2.069 177.660 176.094 -0.838 0.000 1.063 389 V CA 3.038 64.839 62.300 -0.831 0.000 1.055 389 V CB -1.348 29.859 31.823 -1.025 0.000 0.657 389 V HN 0.760 nan 8.190 nan 0.000 0.455 390 T N -3.363 110.744 114.554 -0.746 0.000 2.962 390 T HA -0.086 4.264 4.350 0.000 0.000 0.270 390 T C 1.604 176.233 174.700 -0.119 0.000 1.088 390 T CA 1.574 63.424 62.100 -0.416 0.000 1.127 390 T CB -0.016 68.756 68.868 -0.159 0.000 0.883 390 T HN 0.340 nan 8.240 nan 0.000 0.493 391 V N 1.694 121.515 119.914 -0.156 0.000 2.581 391 V HA 0.062 4.182 4.120 0.000 0.000 0.240 391 V C 2.730 178.736 176.094 -0.146 0.000 1.054 391 V CA 1.226 63.459 62.300 -0.110 0.000 1.076 391 V CB -0.623 31.142 31.823 -0.097 0.000 0.748 391 V HN 0.440 nan 8.190 nan 0.000 0.474 392 N N 0.201 118.808 118.700 -0.156 0.000 2.058 392 N HA -0.210 4.530 4.740 0.000 0.000 0.191 392 N C 1.848 177.358 175.510 -0.001 0.000 1.037 392 N CA 1.988 54.992 53.050 -0.076 0.000 0.848 392 N CB -0.348 38.099 38.487 -0.067 0.000 1.021 392 N HN 0.407 nan 8.380 nan 0.000 0.422 393 Y N 0.341 120.506 120.300 -0.225 0.000 2.200 393 Y HA 0.036 4.586 4.550 0.000 0.000 0.290 393 Y C -0.605 174.901 175.900 -0.657 0.000 1.137 393 Y CA 0.482 58.335 58.100 -0.411 0.000 1.163 393 Y CB -1.818 36.431 38.460 -0.352 0.000 0.988 393 Y HN 0.261 nan 8.280 nan 0.000 0.518 394 P HA -0.161 nan 4.420 nan 0.000 0.218 394 P C 1.348 178.367 177.300 -0.468 0.000 1.148 394 P CA 2.078 64.731 63.100 -0.746 0.000 0.822 394 P CB -0.033 30.773 31.700 -1.489 0.000 0.784 395 K N -0.643 119.588 120.400 -0.281 0.000 2.097 395 K HA -0.081 4.239 4.320 0.000 0.000 0.206 395 K C 2.026 178.588 176.600 -0.062 0.000 1.049 395 K CA 1.087 57.302 56.287 -0.121 0.000 0.933 395 K CB -0.689 31.772 32.500 -0.065 0.000 0.717 395 K HN 0.140 nan 8.250 nan 0.000 0.442 396 L N 0.333 121.497 121.223 -0.098 0.000 2.046 396 L HA -0.203 4.137 4.340 0.000 0.000 0.208 396 L C 2.276 179.110 176.870 -0.059 0.000 1.077 396 L CA 0.926 55.738 54.840 -0.046 0.000 0.747 396 L CB -0.645 41.410 42.059 -0.007 0.000 0.896 396 L HN -0.002 nan 8.230 nan 0.000 0.432 397 V N 0.368 120.150 119.914 -0.220 0.000 2.287 397 V HA -0.339 3.781 4.120 0.000 0.000 0.248 397 V C 2.821 178.930 176.094 0.024 0.000 1.053 397 V CA 1.965 64.175 62.300 -0.149 0.000 1.027 397 V CB -0.963 30.717 31.823 -0.238 0.000 0.646 397 V HN 0.504 nan 8.190 nan 0.000 0.447 398 A N 0.426 123.334 122.820 0.148 0.000 1.908 398 A HA -0.122 4.199 4.320 0.000 0.000 0.218 398 A C 2.434 180.129 177.584 0.185 0.000 1.181 398 A CA 2.031 54.275 52.037 0.346 0.000 0.627 398 A CB -1.271 17.947 19.000 0.364 0.000 0.818 398 A HN 0.546 nan 8.150 nan 0.000 0.445 399 G N -0.060 108.825 108.800 0.140 0.000 2.418 399 G HA2 -0.178 3.782 3.960 0.000 0.000 0.217 399 G HA3 -0.178 3.782 3.960 0.000 0.000 0.217 399 G C 1.512 176.523 174.900 0.186 0.000 1.158 399 G CA 1.209 46.398 45.100 0.150 0.000 0.771 399 G HN 0.508 nan 8.290 nan 0.000 0.545 400 I N 0.709 121.415 120.570 0.226 0.000 2.235 400 I HA -0.058 4.113 4.170 0.000 0.000 0.241 400 I C 2.562 178.769 176.117 0.150 0.000 1.085 400 I CA 0.313 61.807 61.300 0.323 0.000 1.378 400 I CB -0.211 38.027 38.000 0.396 0.000 1.076 400 I HN 0.027 nan 8.210 nan 0.000 0.415 401 I N 1.593 122.176 120.570 0.022 0.000 2.151 401 I HA -0.331 3.839 4.170 0.000 0.000 0.243 401 I C 2.923 178.992 176.117 -0.079 0.000 1.080 401 I CA 1.970 63.185 61.300 -0.141 0.000 1.339 401 I CB -1.607 36.029 38.000 -0.607 0.000 1.039 401 I HN 0.217 nan 8.210 nan 0.000 0.409 402 A N 1.311 124.120 122.820 -0.019 0.000 1.865 402 A HA -0.223 4.097 4.320 0.000 0.000 0.217 402 A C 2.127 179.637 177.584 -0.123 0.000 1.191 402 A CA 2.068 54.094 52.037 -0.018 0.000 0.623 402 A CB -0.729 18.290 19.000 0.032 0.000 0.826 402 A HN 0.471 nan 8.150 nan 0.000 0.444 403 N N -0.167 118.405 118.700 -0.214 0.000 2.300 403 N HA -0.063 4.677 4.740 0.000 0.000 0.179 403 N C 1.732 177.042 175.510 -0.333 0.000 1.016 403 N CA 1.311 54.089 53.050 -0.453 0.000 0.876 403 N CB -0.358 37.469 38.487 -1.100 0.000 0.979 403 N HN 0.255 nan 8.380 nan 0.000 0.432 404 V N 2.005 121.826 119.914 -0.156 0.000 2.332 404 V HA -0.237 3.883 4.120 0.000 0.000 0.248 404 V C 2.230 178.315 176.094 -0.015 0.000 1.055 404 V CA 1.679 64.001 62.300 0.038 0.000 1.038 404 V CB -0.664 31.216 31.823 0.095 0.000 0.651 404 V HN 0.333 nan 8.190 nan 0.000 0.450 405 N N 0.204 118.863 118.700 -0.068 0.000 2.120 405 N HA -0.210 4.530 4.740 0.000 0.000 0.188 405 N C 2.042 177.477 175.510 -0.125 0.000 1.024 405 N CA 1.432 54.434 53.050 -0.079 0.000 0.852 405 N CB -0.261 38.184 38.487 -0.070 0.000 1.003 405 N HN 0.192 nan 8.380 nan 0.000 0.424 406 R N -0.701 119.669 120.500 -0.216 0.000 2.092 406 R HA -0.069 4.271 4.340 0.000 0.000 0.231 406 R C 0.480 176.506 176.300 -0.458 0.000 1.119 406 R CA 1.146 57.018 56.100 -0.380 0.000 0.970 406 R CB -0.302 29.669 30.300 -0.548 0.000 0.864 406 R HN 0.410 nan 8.270 nan 0.000 0.440 407 Y N -0.287 119.962 120.300 -0.084 0.000 2.571 407 Y HA 0.308 4.858 4.550 0.000 0.000 0.275 407 Y C 0.899 176.764 175.900 -0.058 0.000 1.179 407 Y CA 0.009 58.082 58.100 -0.046 0.000 1.242 407 Y CB 0.210 38.676 38.460 0.010 0.000 1.126 407 Y HN 0.227 nan 8.280 nan 0.000 0.524 408 G N 1.205 110.010 108.800 0.008 0.000 2.369 408 G HA2 -0.169 3.791 3.960 0.000 0.000 0.286 408 G HA3 -0.169 3.791 3.960 0.000 0.000 0.286 408 G C 0.725 175.579 174.900 -0.076 0.000 0.938 408 G CA 0.298 45.369 45.100 -0.049 0.000 1.271 408 G HN 0.699 nan 8.290 nan 0.000 0.488 409 G N -0.712 108.079 108.800 -0.014 0.000 2.531 409 G HA2 0.592 4.552 3.960 0.000 0.000 0.281 409 G HA3 0.592 4.552 3.960 0.000 0.000 0.281 409 G C -0.275 174.600 174.900 -0.042 0.000 1.382 409 G CA -1.193 43.901 45.100 -0.011 0.000 1.045 409 G HN 0.327 nan 8.290 nan 0.000 0.533 410 Y N 0.673 120.981 120.300 0.014 0.000 2.436 410 Y HA 0.309 4.859 4.550 0.000 0.000 0.336 410 Y C -1.728 174.160 175.900 -0.020 0.000 1.049 410 Y CA -2.016 56.091 58.100 0.012 0.000 1.294 410 Y CB 0.320 38.818 38.460 0.063 0.000 1.179 410 Y HN 0.163 nan 8.280 nan 0.000 0.520 411 P HA -0.071 nan 4.420 nan 0.000 0.265 411 P C -0.131 177.151 177.300 -0.030 0.000 1.187 411 P CA 0.248 63.356 63.100 0.013 0.000 0.766 411 P CB 0.561 32.260 31.700 -0.001 0.000 0.820 418 R N 0.043 120.529 120.500 -0.025 0.000 2.388 418 R HA -0.045 4.295 4.340 0.000 0.000 0.233 418 R C 1.073 177.271 176.300 -0.171 0.000 1.156 418 R CA 1.289 57.350 56.100 -0.066 0.000 1.036 418 R CB -0.148 30.195 30.300 0.072 0.000 0.847 418 R HN 0.304 nan 8.270 nan 0.000 0.483 419 S N 0.080 115.705 115.700 -0.125 0.000 2.362 419 S HA 0.044 4.514 4.470 0.000 0.000 0.221 419 S C 1.983 176.503 174.600 -0.133 0.000 1.032 419 S CA 0.459 58.585 58.200 -0.122 0.000 0.973 419 S CB 0.028 63.169 63.200 -0.097 0.000 0.849 419 S HN 0.398 nan 8.310 nan 0.000 0.465 420 L N 0.910 122.045 121.223 -0.146 0.000 2.201 420 L HA -0.071 4.269 4.340 0.000 0.000 0.212 420 L C 2.633 179.489 176.870 -0.025 0.000 1.105 420 L CA 0.996 55.771 54.840 -0.108 0.000 0.775 420 L CB -0.461 41.409 42.059 -0.314 0.000 0.913 420 L HN 0.364 nan 8.230 nan 0.000 0.440 421 Q N -0.490 119.159 119.800 -0.252 0.000 2.170 421 Q HA -0.156 4.184 4.340 0.000 0.000 0.203 421 Q C 1.933 177.530 176.000 -0.671 0.000 0.976 421 Q CA 2.120 57.575 55.803 -0.581 0.000 0.858 421 Q CB 0.027 28.089 28.738 -1.127 0.000 0.907 421 Q HN 0.563 nan 8.270 nan 0.000 0.433 422 T N -3.128 111.149 114.554 -0.462 0.000 3.054 422 T HA 0.220 4.571 4.350 0.000 0.000 0.255 422 T C 0.364 174.994 174.700 -0.118 0.000 1.035 422 T CA -0.454 61.476 62.100 -0.285 0.000 0.941 422 T CB 0.324 69.061 68.868 -0.218 0.000 1.026 422 T HN -0.073 nan 8.240 nan 0.000 0.533 423 N N 2.973 121.625 118.700 -0.080 0.000 2.321 423 N HA 0.369 5.109 4.740 0.000 0.000 0.299 423 N C -2.985 172.406 175.510 -0.198 0.000 1.048 423 N CA -1.780 51.220 53.050 -0.083 0.000 0.836 423 N CB 2.389 40.839 38.487 -0.063 0.000 1.269 423 N HN 0.071 nan 8.380 nan 0.000 0.486 424 P HA 0.109 nan 4.420 nan 0.000 0.225 424 P C 1.162 177.691 177.300 -1.285 0.000 1.813 424 P CA -0.421 61.935 63.100 -1.240 0.000 1.013 424 P CB -0.656 30.538 31.700 -0.844 0.000 1.961 425 W N 1.398 122.216 121.300 -0.803 0.000 2.421 425 W HA -0.173 4.488 4.660 0.000 0.000 0.270 425 W C 0.564 176.835 176.519 -0.413 0.000 1.233 425 W CA 0.239 57.310 57.345 -0.457 0.000 1.226 425 W CB -1.809 27.505 29.460 -0.242 0.000 1.121 425 W HN 0.077 nan 8.180 nan 0.000 0.579 426 F N 0.322 119.788 119.950 -0.806 0.000 2.811 426 F HA 0.380 4.907 4.527 0.000 0.000 0.301 426 F C 1.051 176.636 175.800 -0.358 0.000 1.151 426 F CA -0.862 56.726 58.000 -0.687 0.000 1.412 426 F CB -1.530 36.809 39.000 -1.103 0.000 1.113 426 F HN -0.306 nan 8.300 nan 0.000 0.579 427 L N 0.000 120.969 121.223 -0.423 0.000 2.949 427 L HA 0.000 4.340 4.340 0.000 0.000 0.249 427 L CA 0.000 54.718 54.840 -0.204 0.000 0.813 427 L CB 0.000 41.894 42.059 -0.275 0.000 0.961 427 L HN 0.000 nan 8.230 nan 0.000 0.502