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 3jry_1_B DATA FIRST_RESID 5 DATA SEQUENCE SEVAHRFKDL GEENFKALVL IAFAQYLQQC PFEDHVKLVN EVTEFAKTcV DATA SEQUENCE ADESAENcDK SLHTLFGDKL cTVATLRETY GEMADccAKQ EPERNEcFLQ DATA SEQUENCE HKDDNPNLPR LVRPEVDVMc TAFHDNEETF LKKYLYEIAR RHPYFYAPEL DATA SEQUENCE LFFAKRYKAA FTEccQAADK AAcLLPKLDE LRDEGKASSA KQRLKcASLQ DATA SEQUENCE KFGERAFKAW AVARLSQRFP KAEFAEVSKL VTDLTKVHTE ccHGDLLEcA DATA SEQUENCE DDRADLAKYI cENQDSISSK LKEccEKPLL EKSHcIAEVE NDEMPADLPS DATA SEQUENCE LAADFVESKD VcKNYAEAKD VFLGMFLYEY ARRHPDYSVV LLLRLAKTYE DATA SEQUENCE TTLEKccAAA DPHEcYAKVF DEFKPLVEEP QNLIKQNcEL FEQLGEYKFQ DATA SEQUENCE NALLVRYTKK VPQVSTPTLV EVSRNLGKVG SKccKHPEAK RMPcAEDYLS DATA SEQUENCE VVLNQLcVLH EKTPVSDRVT KccTESLVNR RPcFSALEVD ETYVPKEFNA DATA SEQUENCE ETFTFHADIc TLSEKERQIK KQTALVELVK HKPKATKEQL KAVMDDFAAF DATA SEQUENCE VEKccKADDK ETcFAEEGKK LVAAS 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 5 S HA 0.000 nan 4.470 nan 0.000 0.327 5 S C 0.000 174.630 174.600 0.051 0.000 1.055 5 S CA 0.000 58.198 58.200 -0.003 0.000 1.107 5 S CB 0.000 63.202 63.200 0.003 0.000 0.593 6 E N 1.622 121.858 120.200 0.061 0.000 2.107 6 E HA 0.048 4.400 4.350 0.003 0.000 0.191 6 E C 1.760 178.441 176.600 0.136 0.000 0.982 6 E CA 1.605 58.077 56.400 0.119 0.000 0.809 6 E CB -0.370 29.376 29.700 0.076 0.000 0.756 6 E HN 0.268 nan 8.360 nan 0.000 0.459 7 V N -0.065 119.900 119.914 0.085 0.000 2.626 7 V HA -0.176 3.945 4.120 0.003 0.000 0.252 7 V C 1.940 178.102 176.094 0.112 0.000 1.067 7 V CA 1.948 64.329 62.300 0.135 0.000 1.081 7 V CB -0.352 31.518 31.823 0.078 0.000 0.686 7 V HN 0.401 nan 8.190 nan 0.000 0.468 8 A N -0.976 121.860 122.820 0.026 0.000 1.930 8 A HA -0.180 4.141 4.320 0.003 0.000 0.215 8 A C 2.061 179.727 177.584 0.135 0.000 1.176 8 A CA 1.533 53.572 52.037 0.004 0.000 0.632 8 A CB -0.896 18.064 19.000 -0.067 0.000 0.819 8 A HN 0.795 nan 8.150 nan 0.000 0.445 9 H N 0.331 119.435 119.070 0.055 0.000 2.352 9 H HA -0.084 4.474 4.556 0.003 0.000 0.299 9 H C 1.979 177.374 175.328 0.113 0.000 1.097 9 H CA 2.123 58.212 56.048 0.069 0.000 1.311 9 H CB 0.015 29.807 29.762 0.050 0.000 1.377 9 H HN 0.256 nan 8.280 nan 0.000 0.504 10 R N -0.770 119.715 120.500 -0.025 0.000 2.127 10 R HA -0.050 4.291 4.340 0.003 0.000 0.217 10 R C 2.343 178.748 176.300 0.175 0.000 1.074 10 R CA 0.819 56.906 56.100 -0.021 0.000 0.991 10 R CB -1.169 29.197 30.300 0.109 0.000 0.895 10 R HN 0.387 nan 8.270 nan 0.000 0.450 11 F N 2.456 122.433 119.950 0.045 0.000 2.075 11 F HA -0.185 4.343 4.527 0.003 0.000 0.297 11 F C 2.102 177.850 175.800 -0.087 0.000 1.113 11 F CA 1.668 59.572 58.000 -0.160 0.000 1.218 11 F CB 0.057 38.782 39.000 -0.460 0.000 0.984 11 F HN -0.133 nan 8.300 nan 0.000 0.472 12 K N -0.012 120.501 120.400 0.188 0.000 2.032 12 K HA -0.195 4.126 4.320 0.003 0.000 0.209 12 K C 1.736 178.341 176.600 0.009 0.000 1.048 12 K CA 1.821 58.173 56.287 0.107 0.000 0.927 12 K CB -0.393 32.188 32.500 0.135 0.000 0.712 12 K HN 0.241 nan 8.250 nan 0.000 0.441 13 D N 0.746 121.145 120.400 -0.003 0.000 2.097 13 D HA -0.127 4.515 4.640 0.003 0.000 0.195 13 D C 1.821 178.095 176.300 -0.044 0.000 0.989 13 D CA 1.145 55.130 54.000 -0.026 0.000 0.827 13 D CB -0.038 40.712 40.800 -0.083 0.000 0.966 13 D HN 0.131 nan 8.370 nan 0.000 0.456 14 L N -0.718 120.470 121.223 -0.059 0.000 2.416 14 L HA 0.238 4.580 4.340 0.003 0.000 0.216 14 L C 1.002 177.799 176.870 -0.122 0.000 1.098 14 L CA 0.232 55.037 54.840 -0.057 0.000 0.840 14 L CB -0.291 41.770 42.059 0.003 0.000 0.981 14 L HN 0.083 nan 8.230 nan 0.000 0.462 15 G N 1.003 109.650 108.800 -0.254 0.000 2.728 15 G HA2 -0.276 3.685 3.960 0.003 0.000 0.686 15 G HA3 -0.276 3.685 3.960 0.003 0.000 0.686 15 G C 0.420 175.032 174.900 -0.479 0.000 1.337 15 G CA 0.147 45.031 45.100 -0.359 0.000 0.861 15 G HN 0.384 nan 8.290 nan 0.000 0.597 16 E N 0.120 119.933 120.200 -0.645 0.000 2.118 16 E HA -0.204 4.148 4.350 0.003 0.000 0.195 16 E C 1.938 178.469 176.600 -0.116 0.000 0.992 16 E CA 1.718 57.796 56.400 -0.536 0.000 0.804 16 E CB -0.052 29.501 29.700 -0.245 0.000 0.741 16 E HN 0.723 nan 8.360 nan 0.000 0.458 17 E N 0.005 120.157 120.200 -0.080 0.000 2.047 17 E HA -0.198 4.154 4.350 0.003 0.000 0.191 17 E C 1.837 178.442 176.600 0.008 0.000 0.987 17 E CA 1.217 57.612 56.400 -0.009 0.000 0.799 17 E CB 0.005 29.701 29.700 -0.007 0.000 0.752 17 E HN 0.255 nan 8.360 nan 0.000 0.449 18 N N 0.246 118.940 118.700 -0.009 0.000 2.188 18 N HA -0.142 4.600 4.740 0.003 0.000 0.184 18 N C 1.617 177.129 175.510 0.003 0.000 1.018 18 N CA 0.842 53.889 53.050 -0.005 0.000 0.858 18 N CB -0.557 37.922 38.487 -0.014 0.000 0.989 18 N HN 0.212 nan 8.380 nan 0.000 0.426 19 F N 2.243 122.109 119.950 -0.139 0.000 2.069 19 F HA -0.196 4.333 4.527 0.003 0.000 0.298 19 F C 2.178 177.922 175.800 -0.094 0.000 1.113 19 F CA 1.596 59.527 58.000 -0.115 0.000 1.214 19 F CB -0.000 38.906 39.000 -0.157 0.000 0.978 19 F HN -0.098 nan 8.300 nan 0.000 0.474 20 K N 0.091 120.613 120.400 0.203 0.000 2.063 20 K HA -0.193 4.129 4.320 0.003 0.000 0.208 20 K C 2.279 178.815 176.600 -0.107 0.000 1.048 20 K CA 1.236 57.562 56.287 0.065 0.000 0.928 20 K CB -0.574 31.991 32.500 0.108 0.000 0.713 20 K HN 0.403 nan 8.250 nan 0.000 0.442 21 A N 1.221 123.997 122.820 -0.073 0.000 1.902 21 A HA -0.142 4.180 4.320 0.003 0.000 0.217 21 A C 2.099 179.580 177.584 -0.171 0.000 1.181 21 A CA 1.290 53.274 52.037 -0.089 0.000 0.623 21 A CB -0.565 18.415 19.000 -0.033 0.000 0.818 21 A HN 0.177 nan 8.150 nan 0.000 0.443 22 L N -0.670 120.422 121.223 -0.219 0.000 2.093 22 L HA -0.118 4.223 4.340 0.003 0.000 0.208 22 L C 2.454 179.069 176.870 -0.425 0.000 1.085 22 L CA 0.721 55.398 54.840 -0.271 0.000 0.755 22 L CB -0.348 41.564 42.059 -0.245 0.000 0.904 22 L HN 0.238 nan 8.230 nan 0.000 0.435 23 V N -0.201 119.353 119.914 -0.599 0.000 2.427 23 V HA -0.258 3.863 4.120 0.003 0.000 0.248 23 V C 2.323 177.886 176.094 -0.884 0.000 1.051 23 V CA 1.416 63.173 62.300 -0.905 0.000 1.048 23 V CB -0.298 30.914 31.823 -1.018 0.000 0.666 23 V HN 0.328 nan 8.190 nan 0.000 0.456 24 L N 0.022 120.919 121.223 -0.543 0.000 2.046 24 L HA -0.106 4.236 4.340 0.003 0.000 0.208 24 L C 2.125 178.829 176.870 -0.278 0.000 1.077 24 L CA 1.868 56.487 54.840 -0.368 0.000 0.747 24 L CB -0.475 41.477 42.059 -0.178 0.000 0.896 24 L HN 0.223 nan 8.230 nan 0.000 0.432 25 I N -0.426 119.989 120.570 -0.258 0.000 2.226 25 I HA -0.272 3.900 4.170 0.003 0.000 0.245 25 I C 2.604 178.574 176.117 -0.244 0.000 1.100 25 I CA 1.143 62.317 61.300 -0.211 0.000 1.374 25 I CB -0.674 37.219 38.000 -0.178 0.000 1.057 25 I HN 0.353 nan 8.210 nan 0.000 0.413 26 A N 0.959 123.600 122.820 -0.298 0.000 1.877 26 A HA -0.205 4.116 4.320 0.003 0.000 0.216 26 A C 2.125 179.628 177.584 -0.136 0.000 1.186 26 A CA 1.555 53.421 52.037 -0.285 0.000 0.620 26 A CB -0.853 17.974 19.000 -0.288 0.000 0.822 26 A HN 0.303 nan 8.150 nan 0.000 0.443 27 F N 0.118 119.844 119.950 -0.373 0.000 2.102 27 F HA -0.096 4.433 4.527 0.003 0.000 0.298 27 F C 2.854 178.346 175.800 -0.514 0.000 1.105 27 F CA 0.448 58.208 58.000 -0.400 0.000 1.239 27 F CB -1.254 37.462 39.000 -0.473 0.000 0.991 27 F HN 0.284 nan 8.300 nan 0.000 0.474 28 A N -0.731 121.896 122.820 -0.322 0.000 2.067 28 A HA -0.171 4.151 4.320 0.003 0.000 0.219 28 A C 2.075 179.571 177.584 -0.146 0.000 1.158 28 A CA 1.279 53.178 52.037 -0.230 0.000 0.661 28 A CB -0.619 18.323 19.000 -0.097 0.000 0.801 28 A HN 0.496 nan 8.150 nan 0.000 0.452 29 Q N -2.303 117.377 119.800 -0.200 0.000 2.302 29 Q HA -0.002 4.340 4.340 0.003 0.000 0.202 29 Q C 1.460 177.347 176.000 -0.188 0.000 0.936 29 Q CA 0.719 56.382 55.803 -0.233 0.000 0.886 29 Q CB -0.040 28.498 28.738 -0.332 0.000 0.986 29 Q HN 0.763 nan 8.270 nan 0.000 0.487 30 Y N 0.250 120.462 120.300 -0.146 0.000 2.269 30 Y HA 0.067 4.619 4.550 0.003 0.000 0.294 30 Y C 0.933 176.784 175.900 -0.082 0.000 1.120 30 Y CA 0.523 58.522 58.100 -0.167 0.000 1.159 30 Y CB 0.483 38.708 38.460 -0.391 0.000 1.024 30 Y HN -0.049 nan 8.280 nan 0.000 0.532 31 L N 1.319 122.609 121.223 0.111 0.000 2.435 31 L HA 0.244 4.586 4.340 0.003 0.000 0.253 31 L C 0.601 177.581 176.870 0.185 0.000 1.087 31 L CA -0.046 54.885 54.840 0.152 0.000 0.950 31 L CB 0.915 43.090 42.059 0.193 0.000 1.304 31 L HN 0.139 nan 8.230 nan 0.000 0.453 32 Q N -0.001 119.863 119.800 0.106 0.000 2.435 32 Q HA -0.057 4.285 4.340 0.003 0.000 0.207 32 Q C 1.202 177.247 176.000 0.073 0.000 0.956 32 Q CA 0.783 56.619 55.803 0.055 0.000 0.917 32 Q CB 0.408 29.142 28.738 -0.007 0.000 0.997 32 Q HN 0.614 nan 8.270 nan 0.000 0.497 33 Q N -0.864 118.996 119.800 0.100 0.000 2.352 33 Q HA 0.088 4.429 4.340 0.003 0.000 0.212 33 Q C 0.369 176.426 176.000 0.094 0.000 0.888 33 Q CA 0.107 55.958 55.803 0.079 0.000 0.934 33 Q CB 0.659 29.430 28.738 0.055 0.000 1.093 33 Q HN 0.282 nan 8.270 nan 0.000 0.523 34 C N 3.571 122.938 119.300 0.111 0.000 2.644 34 C HA 0.251 4.713 4.460 0.003 0.000 0.417 34 C C -1.832 173.177 174.990 0.032 0.000 1.304 34 C CA -0.942 58.068 59.018 -0.013 0.000 2.035 34 C CB 0.030 27.643 27.740 -0.212 0.000 2.673 34 C HN 0.235 nan 8.230 nan 0.000 0.602 35 P HA 0.097 nan 4.420 nan 0.000 0.274 35 P C 0.635 177.858 177.300 -0.130 0.000 1.237 35 P CA -0.342 62.776 63.100 0.029 0.000 0.793 35 P CB 0.281 31.974 31.700 -0.013 0.000 0.977 36 F N 2.137 121.826 119.950 -0.434 0.000 2.063 36 F HA -0.295 4.233 4.527 0.003 0.000 0.298 36 F C 1.813 177.385 175.800 -0.380 0.000 1.109 36 F CA 2.111 59.620 58.000 -0.820 0.000 1.212 36 F CB -0.597 37.981 39.000 -0.703 0.000 0.973 36 F HN 0.326 nan 8.300 nan 0.000 0.480 37 E N 0.308 120.337 120.200 -0.285 0.000 2.110 37 E HA -0.196 4.156 4.350 0.003 0.000 0.193 37 E C 1.903 178.332 176.600 -0.286 0.000 0.988 37 E CA 1.583 57.800 56.400 -0.305 0.000 0.804 37 E CB -0.453 29.183 29.700 -0.106 0.000 0.745 37 E HN 0.483 nan 8.360 nan 0.000 0.458 38 D N -0.597 119.650 120.400 -0.255 0.000 2.117 38 D HA -0.119 4.522 4.640 0.003 0.000 0.198 38 D C 1.754 177.960 176.300 -0.157 0.000 0.982 38 D CA 1.093 54.968 54.000 -0.208 0.000 0.828 38 D CB -0.405 40.250 40.800 -0.243 0.000 0.967 38 D HN 0.436 nan 8.370 nan 0.000 0.464 39 H N 0.080 119.066 119.070 -0.139 0.000 2.321 39 H HA -0.049 4.509 4.556 0.003 0.000 0.300 39 H C 2.306 177.567 175.328 -0.111 0.000 1.087 39 H CA 0.857 56.881 56.048 -0.041 0.000 1.319 39 H CB 0.106 29.859 29.762 -0.016 0.000 1.379 39 H HN -0.095 nan 8.280 nan 0.000 0.501 40 V N 1.193 120.969 119.914 -0.230 0.000 2.282 40 V HA -0.328 3.793 4.120 0.003 0.000 0.249 40 V C 2.346 178.374 176.094 -0.110 0.000 1.057 40 V CA 2.108 64.244 62.300 -0.273 0.000 1.032 40 V CB -0.476 31.030 31.823 -0.529 0.000 0.645 40 V HN 0.382 nan 8.190 nan 0.000 0.447 41 K N -0.250 120.093 120.400 -0.094 0.000 2.063 41 K HA -0.177 4.144 4.320 0.003 0.000 0.208 41 K C 2.046 178.672 176.600 0.044 0.000 1.048 41 K CA 1.681 57.950 56.287 -0.029 0.000 0.928 41 K CB -0.172 32.303 32.500 -0.042 0.000 0.713 41 K HN 0.447 nan 8.250 nan 0.000 0.442 42 L N 0.020 121.310 121.223 0.112 0.000 2.131 42 L HA -0.089 4.253 4.340 0.003 0.000 0.206 42 L C 2.305 179.333 176.870 0.264 0.000 1.087 42 L CA 0.244 55.220 54.840 0.227 0.000 0.767 42 L CB -0.233 42.026 42.059 0.334 0.000 0.917 42 L HN -0.028 nan 8.230 nan 0.000 0.441 43 V N 0.471 120.475 119.914 0.150 0.000 2.343 43 V HA -0.270 3.851 4.120 0.003 0.000 0.247 43 V C 2.280 178.419 176.094 0.074 0.000 1.051 43 V CA 1.831 64.120 62.300 -0.019 0.000 1.036 43 V CB -0.626 31.111 31.823 -0.143 0.000 0.654 43 V HN 0.482 nan 8.190 nan 0.000 0.451 44 N N 0.130 118.871 118.700 0.068 0.000 2.104 44 N HA -0.174 4.567 4.740 0.003 0.000 0.190 44 N C 1.816 177.396 175.510 0.117 0.000 1.024 44 N CA 1.575 54.675 53.050 0.083 0.000 0.853 44 N CB -0.275 38.239 38.487 0.045 0.000 1.008 44 N HN 0.623 nan 8.380 nan 0.000 0.424 45 E N 0.303 120.577 120.200 0.124 0.000 2.031 45 E HA -0.102 4.250 4.350 0.003 0.000 0.193 45 E C 2.009 178.738 176.600 0.215 0.000 0.994 45 E CA 1.042 57.526 56.400 0.139 0.000 0.800 45 E CB -0.143 29.626 29.700 0.116 0.000 0.752 45 E HN 0.032 nan 8.360 nan 0.000 0.447 46 V N 1.460 121.540 119.914 0.276 0.000 2.380 46 V HA -0.285 3.836 4.120 0.003 0.000 0.251 46 V C 2.291 178.640 176.094 0.424 0.000 1.063 46 V CA 2.230 64.777 62.300 0.411 0.000 1.055 46 V CB -0.772 31.330 31.823 0.465 0.000 0.657 46 V HN 0.367 nan 8.190 nan 0.000 0.455 47 T N 0.422 115.181 114.554 0.342 0.000 2.812 47 T HA -0.169 4.183 4.350 0.003 0.000 0.264 47 T C 1.762 176.507 174.700 0.074 0.000 1.042 47 T CA 1.619 63.892 62.100 0.289 0.000 1.140 47 T CB -0.248 68.795 68.868 0.293 0.000 0.870 47 T HN 0.865 nan 8.240 nan 0.000 0.445 48 E N 0.536 120.796 120.200 0.100 0.000 2.208 48 E HA -0.104 4.247 4.350 0.003 0.000 0.193 48 E C 1.987 178.614 176.600 0.045 0.000 0.988 48 E CA 0.693 57.112 56.400 0.033 0.000 0.828 48 E CB -0.502 29.235 29.700 0.061 0.000 0.763 48 E HN 0.472 nan 8.360 nan 0.000 0.478 49 F N 2.803 122.742 119.950 -0.018 0.000 2.084 49 F HA 0.004 4.532 4.527 0.003 0.000 0.296 49 F C 2.434 178.179 175.800 -0.092 0.000 1.111 49 F CA 1.220 59.206 58.000 -0.023 0.000 1.224 49 F CB -0.792 38.233 39.000 0.041 0.000 0.991 49 F HN 0.074 nan 8.300 nan 0.000 0.471 50 A N 0.736 123.375 122.820 -0.303 0.000 1.915 50 A HA -0.315 4.006 4.320 0.003 0.000 0.220 50 A C 2.293 179.436 177.584 -0.736 0.000 1.198 50 A CA 2.463 54.173 52.037 -0.544 0.000 0.647 50 A CB -0.915 17.793 19.000 -0.486 0.000 0.825 50 A HN 0.537 nan 8.150 nan 0.000 0.456 51 K N -0.969 119.007 120.400 -0.707 0.000 2.097 51 K HA -0.126 4.196 4.320 0.003 0.000 0.206 51 K C 2.261 178.624 176.600 -0.394 0.000 1.049 51 K CA 1.757 57.652 56.287 -0.653 0.000 0.933 51 K CB -0.467 31.768 32.500 -0.441 0.000 0.717 51 K HN 0.772 nan 8.250 nan 0.000 0.442 52 T N -1.115 113.259 114.554 -0.300 0.000 2.915 52 T HA -0.136 4.216 4.350 0.003 0.000 0.269 52 T C 2.238 176.786 174.700 -0.253 0.000 1.071 52 T CA 1.122 63.103 62.100 -0.198 0.000 1.132 52 T CB -0.628 68.200 68.868 -0.067 0.000 0.878 52 T HN 0.194 nan 8.240 nan 0.000 0.479 53 c N 1.425 119.773 118.600 -0.420 0.000 2.476 53 c HA 0.073 4.645 4.570 0.003 0.000 0.278 53 c C 2.978 176.921 174.090 -0.245 0.000 1.274 53 c CA 0.616 56.721 56.329 -0.373 0.000 1.713 53 c CB -1.068 41.126 42.510 -0.525 0.000 2.039 53 c HN 0.649 nan 8.230 nan 0.000 0.484 54 V N 1.006 120.754 119.914 -0.276 0.000 2.759 54 V HA -0.021 4.101 4.120 0.003 0.000 0.256 54 V C 2.255 178.272 176.094 -0.128 0.000 1.080 54 V CA 2.226 64.420 62.300 -0.176 0.000 1.101 54 V CB -1.049 30.667 31.823 -0.178 0.000 0.698 54 V HN 0.413 nan 8.190 nan 0.000 0.477 55 A N 0.166 122.899 122.820 -0.145 0.000 1.898 55 A HA -0.030 4.292 4.320 0.003 0.000 0.216 55 A C 1.317 178.858 177.584 -0.070 0.000 1.181 55 A CA 1.647 53.627 52.037 -0.095 0.000 0.620 55 A CB -0.343 18.601 19.000 -0.093 0.000 0.819 55 A HN 0.686 nan 8.150 nan 0.000 0.442 56 D N -1.536 118.817 120.400 -0.080 0.000 2.336 56 D HA 0.279 4.920 4.640 0.003 0.000 0.248 56 D C 0.167 176.430 176.300 -0.063 0.000 1.326 56 D CA -0.367 53.599 54.000 -0.055 0.000 0.973 56 D CB 0.708 41.486 40.800 -0.036 0.000 1.255 56 D HN 0.261 nan 8.370 nan 0.000 0.558 57 E N 0.711 120.878 120.200 -0.055 0.000 2.338 57 E HA -0.078 4.274 4.350 0.003 0.000 0.197 57 E C 0.891 177.471 176.600 -0.033 0.000 1.007 57 E CA 0.736 57.103 56.400 -0.055 0.000 0.849 57 E CB 0.314 29.991 29.700 -0.039 0.000 0.774 57 E HN 0.422 nan 8.360 nan 0.000 0.506 58 S N -0.528 115.160 115.700 -0.021 0.000 2.568 58 S HA 0.409 4.881 4.470 0.003 0.000 0.232 58 S C 0.611 175.215 174.600 0.006 0.000 0.975 58 S CA -0.346 57.851 58.200 -0.004 0.000 0.949 58 S CB 0.685 63.883 63.200 -0.003 0.000 0.829 58 S HN 0.187 nan 8.310 nan 0.000 0.479 59 A N 2.258 125.079 122.820 0.001 0.000 2.325 59 A HA 0.376 4.697 4.320 0.003 0.000 0.260 59 A C 1.240 178.861 177.584 0.062 0.000 1.133 59 A CA 0.110 52.159 52.037 0.021 0.000 0.801 59 A CB -0.138 18.866 19.000 0.007 0.000 1.092 59 A HN 0.510 nan 8.150 nan 0.000 0.504 60 E N -0.528 119.721 120.200 0.082 0.000 3.285 60 E HA -0.371 3.980 4.350 0.003 0.000 0.364 60 E C 0.338 177.010 176.600 0.119 0.000 1.168 60 E CA 2.134 58.602 56.400 0.113 0.000 1.473 60 E CB -0.446 29.374 29.700 0.201 0.000 1.456 60 E HN 0.683 nan 8.360 nan 0.000 0.376 61 N N -1.047 117.783 118.700 0.217 0.000 2.217 61 N HA 0.125 4.866 4.740 0.003 0.000 0.239 61 N C 0.190 175.882 175.510 0.303 0.000 1.330 61 N CA 0.092 53.261 53.050 0.197 0.000 0.838 61 N CB 0.103 38.651 38.487 0.102 0.000 1.287 61 N HN 0.272 nan 8.380 nan 0.000 0.498 62 c N 0.594 119.339 118.600 0.242 0.000 2.443 62 c HA -0.017 4.555 4.570 0.003 0.000 0.290 62 c C 1.657 175.786 174.090 0.064 0.000 1.476 62 c CA 0.786 57.172 56.329 0.094 0.000 1.772 62 c CB -1.048 41.415 42.510 -0.078 0.000 1.714 62 c HN 0.530 nan 8.230 nan 0.000 0.562 63 D N 0.187 120.631 120.400 0.074 0.000 2.339 63 D HA 0.007 4.648 4.640 0.003 0.000 0.217 63 D C 0.572 176.899 176.300 0.046 0.000 1.050 63 D CA 0.155 54.182 54.000 0.044 0.000 0.856 63 D CB -0.213 40.607 40.800 0.032 0.000 0.922 63 D HN 0.378 nan 8.370 nan 0.000 0.518 64 K N 0.715 121.155 120.400 0.067 0.000 2.187 64 K HA 0.200 4.521 4.320 0.003 0.000 0.247 64 K C 0.792 177.406 176.600 0.023 0.000 1.019 64 K CA -0.254 56.062 56.287 0.048 0.000 0.893 64 K CB 0.651 33.185 32.500 0.057 0.000 1.025 64 K HN 0.142 nan 8.250 nan 0.000 0.500 65 S N 0.358 116.063 115.700 0.009 0.000 2.632 65 S HA 0.127 4.598 4.470 0.003 0.000 0.267 65 S C 1.317 175.861 174.600 -0.094 0.000 1.276 65 S CA -0.637 57.549 58.200 -0.024 0.000 0.998 65 S CB 0.458 63.662 63.200 0.006 0.000 0.953 65 S HN 0.536 nan 8.310 nan 0.000 0.547 66 L N 0.509 121.627 121.223 -0.175 0.000 2.093 66 L HA -0.076 4.265 4.340 0.003 0.000 0.208 66 L C 2.642 179.364 176.870 -0.246 0.000 1.085 66 L CA 1.136 55.752 54.840 -0.374 0.000 0.755 66 L CB -0.844 41.062 42.059 -0.256 0.000 0.904 66 L HN 0.749 nan 8.230 nan 0.000 0.435 67 H N -0.079 118.982 119.070 -0.016 0.000 2.267 67 H HA -0.144 4.414 4.556 0.003 0.000 0.297 67 H C 2.409 177.767 175.328 0.050 0.000 1.080 67 H CA 1.905 57.999 56.048 0.078 0.000 1.278 67 H CB -0.747 29.076 29.762 0.101 0.000 1.365 67 H HN 0.205 nan 8.280 nan 0.000 0.489 68 T N 1.750 116.398 114.554 0.156 0.000 2.597 68 T HA -0.172 4.180 4.350 0.003 0.000 0.267 68 T C 2.514 177.244 174.700 0.050 0.000 1.053 68 T CA 1.610 63.760 62.100 0.083 0.000 1.165 68 T CB -0.588 68.310 68.868 0.049 0.000 0.863 68 T HN 0.139 nan 8.240 nan 0.000 0.427 69 L N -0.444 120.758 121.223 -0.035 0.000 2.017 69 L HA -0.066 4.276 4.340 0.003 0.000 0.208 69 L C 2.423 179.358 176.870 0.108 0.000 1.073 69 L CA 1.382 56.196 54.840 -0.042 0.000 0.745 69 L CB -0.537 41.433 42.059 -0.149 0.000 0.894 69 L HN 0.225 nan 8.230 nan 0.000 0.432 70 F N -0.160 119.919 119.950 0.214 0.000 2.259 70 F HA 0.018 4.546 4.527 0.003 0.000 0.298 70 F C 2.461 178.294 175.800 0.055 0.000 1.088 70 F CA 0.612 58.759 58.000 0.245 0.000 1.358 70 F CB -1.748 37.483 39.000 0.384 0.000 1.040 70 F HN -0.016 nan 8.300 nan 0.000 0.505 71 G N 0.175 109.117 108.800 0.238 0.000 2.446 71 G HA2 -0.250 3.711 3.960 0.003 0.000 0.217 71 G HA3 -0.250 3.711 3.960 0.003 0.000 0.217 71 G C 1.435 176.409 174.900 0.123 0.000 1.168 71 G CA 1.218 46.433 45.100 0.191 0.000 0.771 71 G HN 0.216 nan 8.290 nan 0.000 0.551 72 D N 0.450 120.907 120.400 0.095 0.000 2.097 72 D HA -0.046 4.596 4.640 0.003 0.000 0.195 72 D C 2.518 178.835 176.300 0.029 0.000 0.989 72 D CA 0.678 54.708 54.000 0.050 0.000 0.827 72 D CB -0.113 40.706 40.800 0.030 0.000 0.966 72 D HN 0.117 nan 8.370 nan 0.000 0.456 73 K N 0.499 120.930 120.400 0.053 0.000 2.032 73 K HA -0.091 4.231 4.320 0.003 0.000 0.209 73 K C 2.394 178.924 176.600 -0.117 0.000 1.048 73 K CA 0.444 56.741 56.287 0.016 0.000 0.927 73 K CB -0.598 31.991 32.500 0.149 0.000 0.712 73 K HN 0.241 nan 8.250 nan 0.000 0.441 74 L N 0.309 121.395 121.223 -0.228 0.000 2.012 74 L HA -0.246 4.096 4.340 0.003 0.000 0.210 74 L C 2.567 179.387 176.870 -0.083 0.000 1.073 74 L CA 1.094 55.764 54.840 -0.283 0.000 0.748 74 L CB -0.458 41.361 42.059 -0.400 0.000 0.891 74 L HN 0.187 nan 8.230 nan 0.000 0.431 75 c N -0.446 118.156 118.600 0.004 0.000 2.466 75 c HA -0.083 4.488 4.570 0.003 0.000 0.283 75 c C 2.685 176.772 174.090 -0.005 0.000 1.472 75 c CA 1.216 57.563 56.329 0.030 0.000 1.765 75 c CB -1.470 41.064 42.510 0.041 0.000 1.724 75 c HN 0.646 nan 8.230 nan 0.000 0.560 76 T N -2.041 112.501 114.554 -0.021 0.000 3.129 76 T HA 0.081 4.433 4.350 0.003 0.000 0.251 76 T C 0.785 175.468 174.700 -0.029 0.000 1.117 76 T CA 1.179 63.266 62.100 -0.023 0.000 1.034 76 T CB -0.201 68.655 68.868 -0.020 0.000 0.968 76 T HN 0.542 nan 8.240 nan 0.000 0.526 77 V N -2.771 117.121 119.914 -0.037 0.000 3.070 77 V HA 0.848 4.969 4.120 0.003 0.000 0.355 77 V C 1.321 177.398 176.094 -0.028 0.000 1.400 77 V CA -0.769 61.506 62.300 -0.042 0.000 1.170 77 V CB -0.811 30.971 31.823 -0.068 0.000 1.169 77 V HN 0.397 nan 8.190 nan 0.000 0.554 78 A N 1.731 124.546 122.820 -0.010 0.000 3.154 78 A HA 0.437 4.758 4.320 0.003 0.000 0.157 78 A C 1.656 179.243 177.584 0.005 0.000 0.966 78 A CA 3.155 55.199 52.037 0.011 0.000 1.076 78 A CB -1.016 17.992 19.000 0.014 0.000 0.868 78 A HN 2.009 nan 8.150 nan 0.000 0.549 79 T N -5.166 109.389 114.554 0.002 0.000 4.874 79 T HA 0.509 4.861 4.350 0.003 0.000 0.297 79 T C 1.572 176.271 174.700 -0.001 0.000 1.005 79 T CA 1.349 63.449 62.100 0.000 0.000 0.561 79 T CB -1.710 67.162 68.868 0.007 0.000 0.843 79 T HN 2.334 nan 8.240 nan 0.000 0.601 80 L N -0.428 120.792 121.223 -0.006 0.000 4.560 80 L HA 0.152 4.493 4.340 0.003 0.000 0.415 80 L C 0.903 177.775 176.870 0.003 0.000 1.123 80 L CA 2.385 57.218 54.840 -0.011 0.000 0.991 80 L CB -2.918 39.133 42.059 -0.013 0.000 2.127 80 L HN 2.032 nan 8.230 nan 0.000 0.765 81 R N -1.324 119.186 120.500 0.017 0.000 3.340 81 R HA -0.033 4.309 4.340 0.003 0.000 0.649 81 R C 1.196 177.513 176.300 0.029 0.000 0.241 81 R CA 2.755 58.877 56.100 0.037 0.000 1.993 81 R CB -0.695 29.647 30.300 0.070 0.000 0.816 81 R HN 1.998 nan 8.270 nan 0.000 0.640 82 E N -4.157 116.063 120.200 0.035 0.000 1.964 82 E HA 0.136 4.487 4.350 0.003 0.000 0.242 82 E C -0.473 176.138 176.600 0.018 0.000 1.079 82 E CA 1.023 57.435 56.400 0.021 0.000 1.600 82 E CB -0.114 29.594 29.700 0.013 0.000 3.831 82 E HN 0.874 nan 8.360 nan 0.000 0.963 83 T N -0.291 114.275 114.554 0.020 0.000 3.145 83 T HA 0.580 4.932 4.350 0.003 0.000 0.348 83 T C -0.151 174.552 174.700 0.005 0.000 1.299 83 T CA 0.111 62.216 62.100 0.008 0.000 1.037 83 T CB -0.459 68.412 68.868 0.005 0.000 1.122 83 T HN 0.635 nan 8.240 nan 0.000 0.600 84 Y N -0.147 120.143 120.300 -0.015 0.000 2.926 84 Y HA 0.567 5.119 4.550 0.003 0.000 0.258 84 Y C 1.448 177.274 175.900 -0.123 0.000 1.110 84 Y CA -0.011 58.044 58.100 -0.076 0.000 1.224 84 Y CB -0.392 38.030 38.460 -0.062 0.000 1.276 84 Y HN 1.590 nan 8.280 nan 0.000 0.595 85 G N 0.016 108.774 108.800 -0.070 0.000 4.315 85 G HA2 0.299 4.260 3.960 0.003 0.000 0.280 85 G HA3 0.299 4.260 3.960 0.003 0.000 0.280 85 G C 0.167 175.039 174.900 -0.047 0.000 1.649 85 G CA 0.973 46.034 45.100 -0.066 0.000 1.108 85 G HN 2.053 nan 8.290 nan 0.000 0.667 86 E N -1.323 118.845 120.200 -0.053 0.000 2.761 86 E HA 0.848 5.200 4.350 0.003 0.000 0.266 86 E C -0.021 176.574 176.600 -0.008 0.000 1.097 86 E CA 0.994 57.379 56.400 -0.025 0.000 0.773 86 E CB 0.170 29.856 29.700 -0.024 0.000 1.453 86 E HN 2.331 nan 8.360 nan 0.000 0.388 87 M N 0.192 119.809 119.600 0.028 0.000 2.662 87 M HA 0.999 5.481 4.480 0.003 0.000 0.310 87 M C 0.214 176.570 176.300 0.093 0.000 1.204 87 M CA -0.384 54.989 55.300 0.121 0.000 0.891 87 M CB 1.084 33.860 32.600 0.293 0.000 1.732 87 M HN 1.562 nan 8.290 nan 0.000 0.467 88 A N 0.102 122.974 122.820 0.086 0.000 2.282 88 A HA 0.771 5.093 4.320 0.003 0.000 0.324 88 A C -0.645 176.899 177.584 -0.066 0.000 1.119 88 A CA -0.410 51.625 52.037 -0.003 0.000 0.880 88 A CB 0.713 19.695 19.000 -0.031 0.000 1.294 88 A HN 1.012 nan 8.150 nan 0.000 0.493 89 D N -0.234 120.108 120.400 -0.096 0.000 2.316 89 D HA 0.288 4.930 4.640 0.003 0.000 0.245 89 D C 0.916 177.076 176.300 -0.233 0.000 1.171 89 D CA -0.390 53.524 54.000 -0.144 0.000 0.856 89 D CB 0.804 41.547 40.800 -0.096 0.000 1.090 89 D HN 0.350 nan 8.370 nan 0.000 0.476 90 c N 2.349 120.727 118.600 -0.371 0.000 2.446 90 c HA -0.108 4.464 4.570 0.003 0.000 0.277 90 c C 2.791 176.608 174.090 -0.456 0.000 1.275 90 c CA -0.009 55.991 56.329 -0.549 0.000 1.727 90 c CB -0.769 41.142 42.510 -0.998 0.000 2.010 90 c HN 0.750 nan 8.230 nan 0.000 0.486 91 c N 1.422 119.824 118.600 -0.330 0.000 2.460 91 c HA 0.087 4.658 4.570 0.003 0.000 0.291 91 c C 2.472 176.480 174.090 -0.136 0.000 1.493 91 c CA 1.080 57.298 56.329 -0.185 0.000 1.748 91 c CB -1.973 40.489 42.510 -0.079 0.000 1.656 91 c HN 0.703 nan 8.230 nan 0.000 0.576 92 A N -0.663 122.067 122.820 -0.149 0.000 2.387 92 A HA 0.225 4.546 4.320 0.003 0.000 0.234 92 A C 0.755 178.273 177.584 -0.110 0.000 1.253 92 A CA 0.101 52.074 52.037 -0.106 0.000 0.894 92 A CB 0.028 18.975 19.000 -0.089 0.000 0.963 92 A HN 0.621 nan 8.150 nan 0.000 0.508 93 K N -0.333 119.979 120.400 -0.147 0.000 2.288 93 K HA 0.528 4.849 4.320 0.003 0.000 0.234 93 K C -0.571 175.964 176.600 -0.108 0.000 1.037 93 K CA -0.781 55.427 56.287 -0.132 0.000 0.914 93 K CB 0.725 33.120 32.500 -0.175 0.000 1.197 93 K HN 0.108 nan 8.250 nan 0.000 0.471 94 Q N 1.330 121.080 119.800 -0.084 0.000 2.345 94 Q HA 0.192 4.533 4.340 0.003 0.000 0.268 94 Q C -0.698 175.270 176.000 -0.054 0.000 1.054 94 Q CA -0.645 55.124 55.803 -0.056 0.000 0.835 94 Q CB 1.943 30.660 28.738 -0.035 0.000 1.339 94 Q HN 0.455 nan 8.270 nan 0.000 0.447 95 E N 2.042 122.225 120.200 -0.029 0.000 2.418 95 E HA 0.036 4.388 4.350 0.003 0.000 0.261 95 E C -1.660 174.942 176.600 0.004 0.000 1.070 95 E CA -1.244 55.149 56.400 -0.011 0.000 0.931 95 E CB 0.252 29.975 29.700 0.039 0.000 0.954 95 E HN 0.321 nan 8.360 nan 0.000 0.439 96 P HA 0.106 nan 4.420 nan 0.000 0.257 96 P C 0.397 177.669 177.300 -0.047 0.000 1.325 96 P CA 0.213 63.313 63.100 0.002 0.000 0.850 96 P CB 0.441 32.175 31.700 0.057 0.000 1.324 97 E N 0.193 120.358 120.200 -0.058 0.000 2.077 97 E HA -0.152 4.200 4.350 0.003 0.000 0.193 97 E C 2.125 178.624 176.600 -0.167 0.000 0.989 97 E CA 0.921 57.268 56.400 -0.088 0.000 0.800 97 E CB -0.348 29.305 29.700 -0.078 0.000 0.746 97 E HN 0.138 nan 8.360 nan 0.000 0.452 98 R N 0.671 121.052 120.500 -0.199 0.000 2.083 98 R HA -0.223 4.118 4.340 0.003 0.000 0.237 98 R C 2.092 178.134 176.300 -0.431 0.000 1.137 98 R CA 1.953 57.842 56.100 -0.353 0.000 0.951 98 R CB -0.264 29.874 30.300 -0.269 0.000 0.851 98 R HN 0.122 nan 8.270 nan 0.000 0.434 99 N N 0.215 118.776 118.700 -0.233 0.000 2.166 99 N HA -0.176 4.565 4.740 0.003 0.000 0.186 99 N C 1.411 176.823 175.510 -0.164 0.000 1.019 99 N CA 1.737 54.671 53.050 -0.193 0.000 0.856 99 N CB 0.049 38.285 38.487 -0.418 0.000 0.993 99 N HN 0.346 nan 8.380 nan 0.000 0.426 100 E N -0.342 119.778 120.200 -0.134 0.000 2.058 100 E HA -0.243 4.109 4.350 0.003 0.000 0.194 100 E C 2.131 178.689 176.600 -0.069 0.000 0.997 100 E CA 1.305 57.669 56.400 -0.060 0.000 0.801 100 E CB -0.368 29.314 29.700 -0.031 0.000 0.746 100 E HN 0.478 nan 8.360 nan 0.000 0.450 101 c N 0.298 118.791 118.600 -0.178 0.000 2.413 101 c HA -0.187 4.384 4.570 0.003 0.000 0.276 101 c C 2.418 176.390 174.090 -0.197 0.000 1.236 101 c CA 0.651 56.842 56.329 -0.230 0.000 1.735 101 c CB -1.248 41.013 42.510 -0.416 0.000 2.031 101 c HN 0.359 nan 8.230 nan 0.000 0.474 102 F N 1.260 121.058 119.950 -0.253 0.000 2.091 102 F HA -0.128 4.401 4.527 0.003 0.000 0.299 102 F C 2.199 178.001 175.800 0.002 0.000 1.103 102 F CA 1.855 59.682 58.000 -0.288 0.000 1.228 102 F CB -1.117 37.411 39.000 -0.786 0.000 0.984 102 F HN 0.210 nan 8.300 nan 0.000 0.477 103 L N -0.343 121.020 121.223 0.235 0.000 2.056 103 L HA -0.214 4.127 4.340 0.003 0.000 0.207 103 L C 2.481 179.479 176.870 0.213 0.000 1.078 103 L CA 1.528 56.519 54.840 0.252 0.000 0.749 103 L CB -0.940 41.196 42.059 0.129 0.000 0.901 103 L HN 0.271 nan 8.230 nan 0.000 0.433 104 Q N -1.206 118.711 119.800 0.195 0.000 2.488 104 Q HA -0.163 4.179 4.340 0.003 0.000 0.211 104 Q C 1.104 177.234 176.000 0.218 0.000 0.967 104 Q CA 1.082 56.999 55.803 0.189 0.000 0.926 104 Q CB -0.259 28.570 28.738 0.152 0.000 0.992 104 Q HN 0.506 nan 8.270 nan 0.000 0.506 105 H N 0.681 119.805 119.070 0.090 0.000 2.539 105 H HA 0.286 4.844 4.556 0.003 0.000 0.269 105 H C -0.326 175.057 175.328 0.091 0.000 0.980 105 H CA -0.161 55.937 56.048 0.084 0.000 1.152 105 H CB 0.433 30.248 29.762 0.088 0.000 1.407 105 H HN 0.098 nan 8.280 nan 0.000 0.564 106 K N 1.597 122.107 120.400 0.183 0.000 2.447 106 K HA -0.028 4.294 4.320 0.003 0.000 0.281 106 K C -0.435 176.216 176.600 0.085 0.000 1.031 106 K CA 0.128 56.466 56.287 0.085 0.000 1.019 106 K CB 0.372 32.845 32.500 -0.045 0.000 0.918 106 K HN 0.131 nan 8.250 nan 0.000 0.476 107 D N 2.615 123.044 120.400 0.048 0.000 2.329 107 D HA 0.066 4.708 4.640 0.003 0.000 0.232 107 D C 0.245 176.569 176.300 0.041 0.000 1.088 107 D CA -0.292 53.729 54.000 0.036 0.000 0.835 107 D CB 0.994 41.799 40.800 0.010 0.000 1.078 107 D HN 0.383 nan 8.370 nan 0.000 0.495 108 D N 2.189 122.632 120.400 0.071 0.000 2.269 108 D HA -0.108 4.533 4.640 0.003 0.000 0.208 108 D C 0.212 176.510 176.300 -0.004 0.000 0.963 108 D CA 0.701 54.744 54.000 0.071 0.000 0.864 108 D CB 0.408 41.252 40.800 0.074 0.000 0.936 108 D HN 0.351 nan 8.370 nan 0.000 0.505 109 N N 0.701 119.390 118.700 -0.019 0.000 2.733 109 N HA 0.143 4.884 4.740 0.003 0.000 0.271 109 N C -2.900 172.582 175.510 -0.046 0.000 1.720 109 N CA -1.240 51.784 53.050 -0.044 0.000 0.803 109 N CB 1.315 39.782 38.487 -0.034 0.000 1.208 109 N HN -0.175 nan 8.380 nan 0.000 0.498 110 P HA 0.199 nan 4.420 nan 0.000 0.271 110 P C -0.539 176.731 177.300 -0.050 0.000 1.216 110 P CA -0.199 62.871 63.100 -0.049 0.000 0.776 110 P CB 0.485 32.148 31.700 -0.063 0.000 0.881 111 N N 2.198 120.877 118.700 -0.036 0.000 2.971 111 N HA 0.152 4.894 4.740 0.003 0.000 0.294 111 N C -0.563 174.927 175.510 -0.033 0.000 1.210 111 N CA 0.314 53.345 53.050 -0.032 0.000 1.157 111 N CB -0.763 37.710 38.487 -0.023 0.000 1.450 111 N HN 0.325 nan 8.380 nan 0.000 0.527 112 L N 1.059 122.255 121.223 -0.045 0.000 2.334 112 L HA 0.598 4.940 4.340 0.003 0.000 0.276 112 L C -1.814 175.030 176.870 -0.042 0.000 1.014 112 L CA -2.104 52.709 54.840 -0.046 0.000 0.815 112 L CB 1.259 43.277 42.059 -0.068 0.000 1.268 112 L HN 0.133 nan 8.230 nan 0.000 0.428 113 P HA 0.173 nan 4.420 nan 0.000 0.268 113 P C -0.688 176.595 177.300 -0.029 0.000 1.205 113 P CA -0.560 62.526 63.100 -0.024 0.000 0.771 113 P CB 0.472 32.163 31.700 -0.014 0.000 0.858 114 R N 2.028 122.515 120.500 -0.022 0.000 2.522 114 R HA 0.135 4.477 4.340 0.003 0.000 0.284 114 R C -0.452 175.840 176.300 -0.013 0.000 1.032 114 R CA -0.087 56.003 56.100 -0.018 0.000 1.049 114 R CB -0.296 29.999 30.300 -0.009 0.000 0.956 114 R HN 0.291 nan 8.270 nan 0.000 0.422 115 L N 5.292 126.507 121.223 -0.015 0.000 2.325 115 L HA 0.213 4.555 4.340 0.003 0.000 0.284 115 L C -0.410 176.466 176.870 0.010 0.000 1.089 115 L CA 0.182 55.016 54.840 -0.009 0.000 0.836 115 L CB 1.091 43.134 42.059 -0.026 0.000 1.184 115 L HN 0.395 nan 8.230 nan 0.000 0.444 116 V N 6.443 126.367 119.914 0.016 0.000 2.407 116 V HA 0.508 4.630 4.120 0.003 0.000 0.278 116 V C 0.230 176.349 176.094 0.042 0.000 1.037 116 V CA -0.781 61.536 62.300 0.028 0.000 0.900 116 V CB 1.085 32.922 31.823 0.024 0.000 0.983 116 V HN 0.895 nan 8.190 nan 0.000 0.459 117 R N 6.153 126.688 120.500 0.058 0.000 2.308 117 R HA 0.626 4.968 4.340 0.003 0.000 0.305 117 R C -2.480 173.869 176.300 0.081 0.000 1.053 117 R CA -1.369 54.782 56.100 0.085 0.000 0.957 117 R CB 0.218 30.589 30.300 0.118 0.000 1.022 117 R HN 0.536 nan 8.270 nan 0.000 0.461 118 P HA -0.043 nan 4.420 nan 0.000 0.274 118 P C -0.790 176.557 177.300 0.078 0.000 1.264 118 P CA -0.521 62.629 63.100 0.083 0.000 0.795 118 P CB 0.367 32.127 31.700 0.100 0.000 1.064 119 E N -0.701 119.536 120.200 0.061 0.000 2.415 119 E HA 0.007 4.359 4.350 0.003 0.000 0.262 119 E C 0.537 177.169 176.600 0.053 0.000 1.038 119 E CA -0.603 55.825 56.400 0.046 0.000 0.921 119 E CB 0.264 29.986 29.700 0.036 0.000 0.950 119 E HN 0.019 nan 8.360 nan 0.000 0.438 120 V N 2.408 122.338 119.914 0.028 0.000 2.453 120 V HA -0.291 3.830 4.120 0.003 0.000 0.252 120 V C 1.630 177.738 176.094 0.023 0.000 1.068 120 V CA 2.288 64.593 62.300 0.009 0.000 1.070 120 V CB -0.685 31.115 31.823 -0.039 0.000 0.664 120 V HN 0.754 nan 8.190 nan 0.000 0.461 121 D N -0.378 120.039 120.400 0.028 0.000 2.117 121 D HA -0.113 4.528 4.640 0.003 0.000 0.198 121 D C 2.142 178.474 176.300 0.052 0.000 0.982 121 D CA 1.088 55.109 54.000 0.035 0.000 0.828 121 D CB -0.137 40.681 40.800 0.030 0.000 0.967 121 D HN 0.287 nan 8.370 nan 0.000 0.464 122 V N 0.623 120.576 119.914 0.064 0.000 2.307 122 V HA -0.245 3.876 4.120 0.003 0.000 0.245 122 V C 2.522 178.677 176.094 0.101 0.000 1.045 122 V CA 1.339 63.686 62.300 0.078 0.000 1.024 122 V CB -0.326 31.547 31.823 0.084 0.000 0.651 122 V HN 0.232 nan 8.190 nan 0.000 0.449 123 M N -1.167 118.523 119.600 0.151 0.000 2.065 123 M HA -0.266 4.216 4.480 0.003 0.000 0.259 123 M C 2.440 178.756 176.300 0.026 0.000 1.069 123 M CA 2.174 57.611 55.300 0.227 0.000 1.110 123 M CB -0.874 31.990 32.600 0.440 0.000 1.328 123 M HN 0.404 nan 8.290 nan 0.000 0.405 124 c N 0.209 118.849 118.600 0.067 0.000 2.413 124 c HA -0.139 4.432 4.570 0.003 0.000 0.277 124 c C 2.909 176.976 174.090 -0.038 0.000 1.265 124 c CA 1.538 57.864 56.329 -0.006 0.000 1.752 124 c CB -1.156 41.370 42.510 0.026 0.000 1.998 124 c HN 0.594 nan 8.230 nan 0.000 0.489 125 T N 0.974 115.543 114.554 0.025 0.000 2.746 125 T HA -0.102 4.249 4.350 0.003 0.000 0.267 125 T C 2.094 176.787 174.700 -0.012 0.000 1.039 125 T CA 1.559 63.687 62.100 0.046 0.000 1.142 125 T CB -0.373 68.525 68.868 0.051 0.000 0.866 125 T HN 0.647 nan 8.240 nan 0.000 0.444 126 A N 1.082 123.872 122.820 -0.050 0.000 1.930 126 A HA 0.015 4.336 4.320 0.003 0.000 0.217 126 A C 1.999 179.432 177.584 -0.251 0.000 1.175 126 A CA 1.179 53.183 52.037 -0.055 0.000 0.627 126 A CB -0.891 18.171 19.000 0.103 0.000 0.815 126 A HN 0.500 nan 8.150 nan 0.000 0.443 127 F N 0.056 119.519 119.950 -0.812 0.000 2.186 127 F HA -0.150 4.379 4.527 0.003 0.000 0.299 127 F C 2.244 177.768 175.800 -0.460 0.000 1.090 127 F CA 1.950 59.336 58.000 -1.025 0.000 1.307 127 F CB -0.212 37.989 39.000 -1.333 0.000 1.019 127 F HN 0.344 nan 8.300 nan 0.000 0.489 128 H N -0.828 118.039 119.070 -0.338 0.000 2.482 128 H HA -0.025 4.533 4.556 0.003 0.000 0.286 128 H C 1.753 176.941 175.328 -0.233 0.000 1.017 128 H CA 1.227 57.075 56.048 -0.334 0.000 1.322 128 H CB -0.480 29.207 29.762 -0.125 0.000 1.426 128 H HN 0.346 nan 8.280 nan 0.000 0.546 129 D N 0.751 121.119 120.400 -0.054 0.000 2.077 129 D HA -0.132 4.510 4.640 0.003 0.000 0.196 129 D C 0.459 176.730 176.300 -0.049 0.000 0.986 129 D CA 0.974 54.955 54.000 -0.032 0.000 0.829 129 D CB 0.073 40.870 40.800 -0.004 0.000 0.983 129 D HN 0.079 nan 8.370 nan 0.000 0.453 130 N N 0.134 118.802 118.700 -0.053 0.000 2.648 130 N HA 0.032 4.773 4.740 0.003 0.000 0.261 130 N C 0.013 175.510 175.510 -0.022 0.000 1.138 130 N CA -0.162 52.877 53.050 -0.019 0.000 0.804 130 N CB 1.166 39.677 38.487 0.041 0.000 1.237 130 N HN 0.170 nan 8.380 nan 0.000 0.532 131 E N 1.625 121.754 120.200 -0.118 0.000 2.107 131 E HA -0.145 4.207 4.350 0.003 0.000 0.191 131 E C 0.325 176.955 176.600 0.050 0.000 0.982 131 E CA 1.274 57.577 56.400 -0.162 0.000 0.809 131 E CB 0.426 29.918 29.700 -0.347 0.000 0.756 131 E HN 0.422 nan 8.360 nan 0.000 0.459 132 E N 0.001 120.229 120.200 0.046 0.000 2.051 132 E HA -0.143 4.209 4.350 0.003 0.000 0.192 132 E C 2.048 178.733 176.600 0.142 0.000 0.991 132 E CA 1.932 58.385 56.400 0.088 0.000 0.799 132 E CB -0.415 29.323 29.700 0.063 0.000 0.748 132 E HN 0.195 nan 8.360 nan 0.000 0.449 133 T N 0.233 114.879 114.554 0.154 0.000 2.904 133 T HA -0.051 4.300 4.350 0.003 0.000 0.267 133 T C 1.468 176.275 174.700 0.180 0.000 1.059 133 T CA 0.638 62.863 62.100 0.208 0.000 1.137 133 T CB -0.336 68.648 68.868 0.193 0.000 0.879 133 T HN 0.125 nan 8.240 nan 0.000 0.467 134 F N 1.675 121.646 119.950 0.035 0.000 2.134 134 F HA 0.047 4.575 4.527 0.002 0.000 0.299 134 F C 1.804 177.637 175.800 0.054 0.000 1.097 134 F CA 1.098 59.106 58.000 0.013 0.000 1.264 134 F CB -0.303 38.707 39.000 0.015 0.000 1.001 134 F HN 0.041 nan 8.300 nan 0.000 0.479 135 L N -0.199 121.157 121.223 0.221 0.000 2.156 135 L HA -0.163 4.179 4.340 0.003 0.000 0.208 135 L C 2.293 179.234 176.870 0.118 0.000 1.095 135 L CA 1.163 56.100 54.840 0.162 0.000 0.770 135 L CB -0.585 41.599 42.059 0.209 0.000 0.914 135 L HN 0.040 nan 8.230 nan 0.000 0.439 136 K N 0.204 120.692 120.400 0.146 0.000 2.155 136 K HA -0.135 4.187 4.320 0.003 0.000 0.203 136 K C 2.094 178.821 176.600 0.211 0.000 1.052 136 K CA 0.987 57.405 56.287 0.219 0.000 0.948 136 K CB 0.038 32.742 32.500 0.340 0.000 0.728 136 K HN 0.196 nan 8.250 nan 0.000 0.448 137 K N -0.066 120.289 120.400 -0.075 0.000 2.097 137 K HA -0.187 4.134 4.320 0.003 0.000 0.206 137 K C 1.999 178.498 176.600 -0.168 0.000 1.049 137 K CA 1.312 57.386 56.287 -0.355 0.000 0.933 137 K CB -0.180 31.954 32.500 -0.611 0.000 0.717 137 K HN 0.149 nan 8.250 nan 0.000 0.442 138 Y N 1.698 121.800 120.300 -0.329 0.000 2.097 138 Y HA -0.242 4.309 4.550 0.002 0.000 0.282 138 Y C 1.749 177.475 175.900 -0.290 0.000 1.152 138 Y CA 1.491 59.343 58.100 -0.415 0.000 1.136 138 Y CB -0.314 37.773 38.460 -0.621 0.000 0.975 138 Y HN -0.071 nan 8.280 nan 0.000 0.498 139 L N -0.938 120.192 121.223 -0.154 0.000 2.042 139 L HA -0.273 4.069 4.340 0.003 0.000 0.210 139 L C 2.436 179.204 176.870 -0.171 0.000 1.076 139 L CA 2.018 56.738 54.840 -0.200 0.000 0.749 139 L CB -0.940 41.105 42.059 -0.024 0.000 0.893 139 L HN 0.398 nan 8.230 nan 0.000 0.432 140 Y N 0.893 121.116 120.300 -0.129 0.000 2.200 140 Y HA -0.211 4.341 4.550 0.003 0.000 0.290 140 Y C 2.570 178.402 175.900 -0.113 0.000 1.137 140 Y CA 1.515 59.590 58.100 -0.041 0.000 1.163 140 Y CB -0.042 38.541 38.460 0.205 0.000 0.988 140 Y HN 0.120 nan 8.280 nan 0.000 0.518 141 E N 0.270 120.275 120.200 -0.325 0.000 2.152 141 E HA -0.135 4.216 4.350 0.003 0.000 0.192 141 E C 2.315 178.692 176.600 -0.371 0.000 0.983 141 E CA 1.054 57.207 56.400 -0.411 0.000 0.818 141 E CB -0.078 29.464 29.700 -0.263 0.000 0.758 141 E HN 0.527 nan 8.360 nan 0.000 0.467 142 I N 1.087 121.393 120.570 -0.440 0.000 2.193 142 I HA -0.162 4.009 4.170 0.003 0.000 0.240 142 I C 2.476 178.426 176.117 -0.278 0.000 1.084 142 I CA 1.005 62.050 61.300 -0.425 0.000 1.365 142 I CB -1.297 36.228 38.000 -0.792 0.000 1.064 142 I HN -0.051 nan 8.210 nan 0.000 0.410 143 A N 1.910 124.529 122.820 -0.334 0.000 1.902 143 A HA -0.215 4.107 4.320 0.003 0.000 0.217 143 A C 2.420 179.894 177.584 -0.182 0.000 1.181 143 A CA 1.819 53.716 52.037 -0.233 0.000 0.623 143 A CB -0.655 18.212 19.000 -0.221 0.000 0.818 143 A HN 0.544 nan 8.150 nan 0.000 0.443 144 R N -0.861 119.484 120.500 -0.257 0.000 2.236 144 R HA 0.069 4.411 4.340 0.003 0.000 0.208 144 R C 1.698 177.882 176.300 -0.194 0.000 1.036 144 R CA 1.050 57.010 56.100 -0.233 0.000 1.001 144 R CB -0.270 29.831 30.300 -0.332 0.000 0.896 144 R HN 0.438 nan 8.270 nan 0.000 0.464 145 R N -0.210 120.172 120.500 -0.197 0.000 2.246 145 R HA 0.070 4.412 4.340 0.003 0.000 0.199 145 R C -0.153 175.882 176.300 -0.442 0.000 0.984 145 R CA 0.576 56.509 56.100 -0.279 0.000 1.015 145 R CB 0.255 30.390 30.300 -0.276 0.000 0.930 145 R HN 0.367 nan 8.270 nan 0.000 0.475 146 H N -0.669 118.371 119.070 -0.050 0.000 2.448 146 H HA 0.190 4.747 4.556 0.002 0.000 0.237 146 H C -2.089 173.267 175.328 0.047 0.000 1.391 146 H CA -1.829 54.255 56.048 0.060 0.000 1.477 146 H CB 1.310 31.186 29.762 0.190 0.000 1.520 146 H HN -0.050 nan 8.280 nan 0.000 0.502 147 P HA -0.145 nan 4.420 nan 0.000 0.225 147 P C 0.185 177.299 177.300 -0.310 0.000 1.148 147 P CA 1.225 64.212 63.100 -0.188 0.000 0.779 147 P CB 0.115 31.636 31.700 -0.299 0.000 0.780 148 Y N -3.200 117.150 120.300 0.082 0.000 2.458 148 Y HA 0.280 4.832 4.550 0.003 0.000 0.256 148 Y C 0.963 176.941 175.900 0.130 0.000 1.159 148 Y CA -0.995 57.151 58.100 0.076 0.000 1.261 148 Y CB -0.669 37.812 38.460 0.036 0.000 1.119 148 Y HN -0.198 nan 8.280 nan 0.000 0.524 149 F N 1.083 121.119 119.950 0.145 0.000 2.623 149 F HA -0.199 4.330 4.527 0.002 0.000 0.381 149 F C 0.505 176.420 175.800 0.193 0.000 1.081 149 F CA -0.302 57.768 58.000 0.118 0.000 1.293 149 F CB 0.269 39.275 39.000 0.011 0.000 1.006 149 F HN 0.065 nan 8.300 nan 0.000 0.578 150 Y N 6.947 127.278 120.300 0.051 0.000 2.637 150 Y HA 0.264 4.816 4.550 0.003 0.000 0.350 150 Y C 0.932 177.004 175.900 0.286 0.000 1.069 150 Y CA -0.853 57.340 58.100 0.154 0.000 1.397 150 Y CB 0.229 38.746 38.460 0.096 0.000 1.163 150 Y HN 0.723 nan 8.280 nan 0.000 0.527 151 A N 7.690 130.653 122.820 0.238 0.000 1.873 151 A HA -0.166 4.156 4.320 0.003 0.000 0.218 151 A C -0.448 177.127 177.584 -0.015 0.000 1.193 151 A CA 1.804 53.893 52.037 0.087 0.000 0.629 151 A CB -1.674 17.342 19.000 0.027 0.000 0.826 151 A HN 0.649 nan 8.150 nan 0.000 0.447 152 P HA -0.057 nan 4.420 nan 0.000 0.223 152 P C 1.196 178.457 177.300 -0.065 0.000 1.151 152 P CA 0.829 63.826 63.100 -0.171 0.000 0.787 152 P CB 0.060 31.583 31.700 -0.295 0.000 0.788 153 E N -0.598 119.565 120.200 -0.062 0.000 2.112 153 E HA -0.079 4.273 4.350 0.003 0.000 0.190 153 E C 1.799 178.761 176.600 0.603 0.000 0.979 153 E CA 0.598 57.163 56.400 0.275 0.000 0.814 153 E CB -0.766 29.168 29.700 0.390 0.000 0.762 153 E HN 0.147 nan 8.360 nan 0.000 0.460 154 L N 1.257 122.806 121.223 0.543 0.000 2.083 154 L HA -0.143 4.198 4.340 0.003 0.000 0.209 154 L C 2.165 179.202 176.870 0.278 0.000 1.083 154 L CA 1.312 56.372 54.840 0.368 0.000 0.752 154 L CB -0.645 41.411 42.059 -0.006 0.000 0.899 154 L HN 0.086 nan 8.230 nan 0.000 0.433 155 L N -1.949 119.393 121.223 0.199 0.000 2.042 155 L HA -0.258 4.084 4.340 0.003 0.000 0.210 155 L C 2.491 179.480 176.870 0.199 0.000 1.076 155 L CA 1.599 56.531 54.840 0.153 0.000 0.749 155 L CB -0.847 41.269 42.059 0.095 0.000 0.893 155 L HN 0.295 nan 8.230 nan 0.000 0.432 156 F N 0.421 120.410 119.950 0.065 0.000 2.146 156 F HA -0.169 4.360 4.527 0.002 0.000 0.298 156 F C 2.190 177.953 175.800 -0.063 0.000 1.096 156 F CA 1.094 59.066 58.000 -0.045 0.000 1.275 156 F CB -0.367 38.547 39.000 -0.144 0.000 1.008 156 F HN -0.157 nan 8.300 nan 0.000 0.480 157 F N 0.625 120.610 119.950 0.059 0.000 2.069 157 F HA -0.194 4.334 4.527 0.003 0.000 0.298 157 F C 2.671 178.459 175.800 -0.019 0.000 1.113 157 F CA 1.718 59.723 58.000 0.008 0.000 1.214 157 F CB -1.399 37.712 39.000 0.184 0.000 0.978 157 F HN 0.035 nan 8.300 nan 0.000 0.474 158 A N -0.422 122.558 122.820 0.267 0.000 1.978 158 A HA -0.252 4.070 4.320 0.003 0.000 0.220 158 A C 2.198 179.797 177.584 0.025 0.000 1.170 158 A CA 1.933 54.036 52.037 0.110 0.000 0.636 158 A CB -0.795 18.328 19.000 0.206 0.000 0.810 158 A HN 0.413 nan 8.150 nan 0.000 0.448 159 K N -0.523 119.864 120.400 -0.021 0.000 2.097 159 K HA -0.084 4.238 4.320 0.003 0.000 0.205 159 K C 2.215 178.736 176.600 -0.133 0.000 1.050 159 K CA 1.168 57.416 56.287 -0.064 0.000 0.938 159 K CB -0.162 32.294 32.500 -0.073 0.000 0.718 159 K HN 0.412 nan 8.250 nan 0.000 0.442 160 R N -0.838 119.507 120.500 -0.259 0.000 2.115 160 R HA -0.128 4.214 4.340 0.003 0.000 0.226 160 R C 2.205 178.450 176.300 -0.091 0.000 1.100 160 R CA 1.317 57.270 56.100 -0.244 0.000 0.980 160 R CB -0.304 29.756 30.300 -0.399 0.000 0.875 160 R HN 0.303 nan 8.270 nan 0.000 0.445 161 Y N 1.927 122.109 120.300 -0.198 0.000 2.145 161 Y HA -0.271 4.280 4.550 0.002 0.000 0.286 161 Y C 2.385 178.231 175.900 -0.091 0.000 1.145 161 Y CA 1.792 59.769 58.100 -0.205 0.000 1.148 161 Y CB -0.099 38.004 38.460 -0.595 0.000 0.981 161 Y HN -0.152 nan 8.280 nan 0.000 0.507 162 K N 0.154 120.551 120.400 -0.005 0.000 2.074 162 K HA -0.229 4.093 4.320 0.003 0.000 0.209 162 K C 2.147 178.716 176.600 -0.052 0.000 1.048 162 K CA 1.462 57.744 56.287 -0.008 0.000 0.926 162 K CB -0.453 32.107 32.500 0.101 0.000 0.713 162 K HN 0.402 nan 8.250 nan 0.000 0.444 163 A N 0.685 123.469 122.820 -0.059 0.000 1.969 163 A HA -0.031 4.290 4.320 0.003 0.000 0.218 163 A C 2.270 179.788 177.584 -0.110 0.000 1.169 163 A CA 1.631 53.631 52.037 -0.062 0.000 0.635 163 A CB -0.637 18.320 19.000 -0.072 0.000 0.810 163 A HN 0.498 nan 8.150 nan 0.000 0.445 164 A N -1.187 121.532 122.820 -0.169 0.000 1.897 164 A HA 0.081 4.403 4.320 0.003 0.000 0.215 164 A C 1.949 179.304 177.584 -0.382 0.000 1.181 164 A CA 1.262 53.146 52.037 -0.255 0.000 0.620 164 A CB -0.664 18.161 19.000 -0.292 0.000 0.821 164 A HN 0.453 nan 8.150 nan 0.000 0.443 165 F N 0.462 120.060 119.950 -0.587 0.000 2.113 165 F HA -0.126 4.402 4.527 0.003 0.000 0.297 165 F C 2.785 178.236 175.800 -0.582 0.000 1.103 165 F CA 1.888 59.388 58.000 -0.832 0.000 1.248 165 F CB -0.709 37.293 39.000 -1.663 0.000 0.999 165 F HN 0.118 nan 8.300 nan 0.000 0.475 166 T N -0.779 113.669 114.554 -0.176 0.000 2.759 166 T HA -0.257 4.094 4.350 0.003 0.000 0.269 166 T C 1.850 176.595 174.700 0.074 0.000 1.042 166 T CA 1.780 63.963 62.100 0.139 0.000 1.140 166 T CB -0.272 68.702 68.868 0.177 0.000 0.864 166 T HN 0.398 nan 8.240 nan 0.000 0.455 167 E N -0.597 119.584 120.200 -0.032 0.000 2.102 167 E HA -0.054 4.298 4.350 0.003 0.000 0.190 167 E C 1.962 178.528 176.600 -0.056 0.000 0.971 167 E CA 0.696 57.076 56.400 -0.033 0.000 0.821 167 E CB -0.013 29.654 29.700 -0.055 0.000 0.777 167 E HN 0.458 nan 8.360 nan 0.000 0.460 168 c N 0.357 118.879 118.600 -0.130 0.000 2.485 168 c HA 0.097 4.669 4.570 0.003 0.000 0.277 168 c C 2.466 176.490 174.090 -0.111 0.000 1.376 168 c CA -0.252 55.988 56.329 -0.148 0.000 1.759 168 c CB -0.771 41.590 42.510 -0.248 0.000 1.970 168 c HN 0.592 nan 8.230 nan 0.000 0.509 169 c N 1.833 120.385 118.600 -0.080 0.000 2.485 169 c HA -0.047 4.525 4.570 0.003 0.000 0.283 169 c C 1.727 175.889 174.090 0.120 0.000 1.478 169 c CA 0.757 57.109 56.329 0.038 0.000 1.741 169 c CB -2.063 40.522 42.510 0.124 0.000 1.675 169 c HN 0.714 nan 8.230 nan 0.000 0.573 170 Q N -0.446 119.392 119.800 0.063 0.000 2.158 170 Q HA 0.601 4.942 4.340 0.003 0.000 0.306 170 Q C -0.356 175.648 176.000 0.007 0.000 0.878 170 Q CA -0.068 55.761 55.803 0.043 0.000 1.136 170 Q CB 0.502 29.268 28.738 0.046 0.000 1.253 170 Q HN 0.412 nan 8.270 nan 0.000 0.441 171 A N 0.223 123.038 122.820 -0.009 0.000 2.386 171 A HA 0.833 5.154 4.320 0.003 0.000 0.308 171 A C 0.811 178.383 177.584 -0.019 0.000 1.128 171 A CA -0.077 51.948 52.037 -0.020 0.000 0.789 171 A CB 1.149 20.127 19.000 -0.037 0.000 1.325 171 A HN 0.282 nan 8.150 nan 0.000 0.437 172 A N 0.098 122.907 122.820 -0.018 0.000 1.849 172 A HA -0.071 4.251 4.320 0.003 0.000 0.217 172 A C 0.871 178.444 177.584 -0.019 0.000 1.202 172 A CA 2.222 54.249 52.037 -0.016 0.000 0.629 172 A CB -0.405 18.586 19.000 -0.015 0.000 0.834 172 A HN 0.740 nan 8.150 nan 0.000 0.447 173 D N -0.933 119.452 120.400 -0.026 0.000 2.473 173 D HA 0.324 4.965 4.640 0.003 0.000 0.226 173 D C 0.769 177.042 176.300 -0.046 0.000 1.089 173 D CA -0.227 53.755 54.000 -0.031 0.000 0.883 173 D CB 0.758 41.541 40.800 -0.028 0.000 1.029 173 D HN 0.318 nan 8.370 nan 0.000 0.517 174 K N 1.861 122.232 120.400 -0.050 0.000 1.984 174 K HA -0.099 4.223 4.320 0.003 0.000 0.209 174 K C 1.879 178.418 176.600 -0.103 0.000 1.046 174 K CA 1.223 57.463 56.287 -0.078 0.000 0.934 174 K CB -0.038 32.421 32.500 -0.068 0.000 0.717 174 K HN 0.362 nan 8.250 nan 0.000 0.438 175 A N 1.655 124.427 122.820 -0.081 0.000 1.986 175 A HA -0.162 4.159 4.320 0.003 0.000 0.220 175 A C 2.334 179.872 177.584 -0.076 0.000 1.171 175 A CA 1.975 53.964 52.037 -0.081 0.000 0.640 175 A CB -0.663 18.307 19.000 -0.050 0.000 0.811 175 A HN 0.382 nan 8.150 nan 0.000 0.451 176 A N -1.686 121.096 122.820 -0.063 0.000 2.067 176 A HA -0.049 4.273 4.320 0.003 0.000 0.217 176 A C 2.251 179.795 177.584 -0.066 0.000 1.156 176 A CA 1.424 53.428 52.037 -0.054 0.000 0.683 176 A CB -0.988 17.988 19.000 -0.039 0.000 0.808 176 A HN 0.864 nan 8.150 nan 0.000 0.455 177 c N -1.724 116.824 118.600 -0.087 0.000 2.518 177 c HA 0.251 4.823 4.570 0.003 0.000 0.283 177 c C 2.268 176.273 174.090 -0.142 0.000 1.351 177 c CA 0.969 57.237 56.329 -0.100 0.000 1.745 177 c CB -0.932 41.519 42.510 -0.100 0.000 2.107 177 c HN 0.503 nan 8.230 nan 0.000 0.502 178 L N 0.957 122.068 121.223 -0.186 0.000 2.084 178 L HA 0.271 4.613 4.340 0.003 0.000 0.202 178 L C 2.313 179.056 176.870 -0.211 0.000 1.074 178 L CA 1.789 56.459 54.840 -0.282 0.000 0.757 178 L CB -0.852 40.959 42.059 -0.414 0.000 0.918 178 L HN 0.320 nan 8.230 nan 0.000 0.444 179 L N 0.057 121.193 121.223 -0.145 0.000 2.079 179 L HA -0.151 4.190 4.340 0.003 0.000 0.210 179 L C -0.371 176.468 176.870 -0.051 0.000 1.081 179 L CA 1.122 55.912 54.840 -0.084 0.000 0.752 179 L CB -1.982 40.045 42.059 -0.054 0.000 0.896 179 L HN 0.287 nan 8.230 nan 0.000 0.433 180 P HA -0.106 nan 4.420 nan 0.000 0.225 180 P C 1.192 178.479 177.300 -0.022 0.000 1.156 180 P CA 1.150 64.234 63.100 -0.028 0.000 0.787 180 P CB 0.065 31.747 31.700 -0.030 0.000 0.802 181 K N -0.692 119.676 120.400 -0.052 0.000 2.137 181 K HA 0.099 4.421 4.320 0.003 0.000 0.202 181 K C 1.990 178.587 176.600 -0.005 0.000 1.052 181 K CA 0.812 57.072 56.287 -0.045 0.000 0.961 181 K CB -0.458 31.982 32.500 -0.100 0.000 0.741 181 K HN 0.177 nan 8.250 nan 0.000 0.452 182 L N 1.301 122.513 121.223 -0.018 0.000 2.072 182 L HA -0.148 4.193 4.340 0.003 0.000 0.205 182 L C 1.809 178.738 176.870 0.099 0.000 1.079 182 L CA 1.095 55.974 54.840 0.065 0.000 0.752 182 L CB -0.452 41.635 42.059 0.046 0.000 0.906 182 L HN 0.150 nan 8.230 nan 0.000 0.436 183 D N -0.004 120.431 120.400 0.059 0.000 2.144 183 D HA -0.224 4.417 4.640 0.003 0.000 0.199 183 D C 2.037 178.386 176.300 0.081 0.000 0.984 183 D CA 1.172 55.211 54.000 0.065 0.000 0.834 183 D CB 0.052 40.877 40.800 0.040 0.000 0.955 183 D HN 0.376 nan 8.370 nan 0.000 0.465 184 E N 0.272 120.518 120.200 0.077 0.000 2.107 184 E HA -0.102 4.249 4.350 0.003 0.000 0.191 184 E C 2.308 178.998 176.600 0.150 0.000 0.982 184 E CA 0.279 56.736 56.400 0.095 0.000 0.809 184 E CB -0.020 29.723 29.700 0.072 0.000 0.756 184 E HN 0.227 nan 8.360 nan 0.000 0.459 185 L N 0.709 122.036 121.223 0.173 0.000 2.056 185 L HA -0.143 4.199 4.340 0.003 0.000 0.207 185 L C 3.013 180.036 176.870 0.255 0.000 1.078 185 L CA 1.190 56.196 54.840 0.277 0.000 0.749 185 L CB -0.407 41.831 42.059 0.298 0.000 0.901 185 L HN 0.163 nan 8.230 nan 0.000 0.433 186 R N 0.192 120.796 120.500 0.173 0.000 2.081 186 R HA -0.194 4.147 4.340 0.003 0.000 0.235 186 R C 1.687 178.042 176.300 0.092 0.000 1.131 186 R CA 1.992 58.156 56.100 0.107 0.000 0.960 186 R CB -0.191 30.167 30.300 0.097 0.000 0.856 186 R HN 0.330 nan 8.270 nan 0.000 0.436 187 D N 0.257 120.725 120.400 0.114 0.000 2.144 187 D HA -0.154 4.488 4.640 0.003 0.000 0.200 187 D C 1.668 178.053 176.300 0.143 0.000 0.978 187 D CA 1.091 55.156 54.000 0.109 0.000 0.833 187 D CB -0.100 40.760 40.800 0.100 0.000 0.961 187 D HN 0.440 nan 8.370 nan 0.000 0.470 188 E N 0.004 120.336 120.200 0.219 0.000 2.072 188 E HA -0.071 4.281 4.350 0.003 0.000 0.190 188 E C 2.144 178.928 176.600 0.306 0.000 0.982 188 E CA 0.951 57.553 56.400 0.337 0.000 0.803 188 E CB -0.133 29.876 29.700 0.515 0.000 0.755 188 E HN 0.250 nan 8.360 nan 0.000 0.453 189 G N 1.033 109.889 108.800 0.094 0.000 2.422 189 G HA2 -0.268 3.693 3.960 0.003 0.000 0.218 189 G HA3 -0.268 3.693 3.960 0.003 0.000 0.218 189 G C 1.468 176.321 174.900 -0.079 0.000 1.146 189 G CA 0.742 45.708 45.100 -0.224 0.000 0.769 189 G HN 0.149 nan 8.290 nan 0.000 0.547 190 K N 0.469 120.858 120.400 -0.019 0.000 2.026 190 K HA 0.033 4.354 4.320 0.003 0.000 0.208 190 K C 2.975 179.585 176.600 0.017 0.000 1.048 190 K CA 1.066 57.353 56.287 -0.000 0.000 0.929 190 K CB -0.241 32.289 32.500 0.050 0.000 0.713 190 K HN 0.257 nan 8.250 nan 0.000 0.439 191 A N 0.824 123.682 122.820 0.064 0.000 1.902 191 A HA -0.196 4.126 4.320 0.003 0.000 0.217 191 A C 2.206 179.813 177.584 0.038 0.000 1.181 191 A CA 2.054 54.143 52.037 0.087 0.000 0.623 191 A CB -0.741 18.335 19.000 0.128 0.000 0.818 191 A HN 0.298 nan 8.150 nan 0.000 0.443 192 S N -0.551 115.163 115.700 0.024 0.000 2.353 192 S HA -0.183 4.289 4.470 0.003 0.000 0.222 192 S C 2.359 176.795 174.600 -0.273 0.000 1.035 192 S CA 2.149 60.320 58.200 -0.050 0.000 1.025 192 S CB -0.506 62.709 63.200 0.026 0.000 0.902 192 S HN 0.648 nan 8.310 nan 0.000 0.440 193 S N 0.395 115.841 115.700 -0.423 0.000 2.382 193 S HA 0.021 4.493 4.470 0.003 0.000 0.228 193 S C 1.999 176.516 174.600 -0.138 0.000 1.027 193 S CA 1.387 59.353 58.200 -0.389 0.000 0.991 193 S CB -0.687 62.373 63.200 -0.234 0.000 0.823 193 S HN 0.684 nan 8.310 nan 0.000 0.469 194 A N 1.379 124.151 122.820 -0.080 0.000 1.897 194 A HA 0.008 4.329 4.320 0.003 0.000 0.215 194 A C 2.111 179.640 177.584 -0.091 0.000 1.181 194 A CA 1.338 53.340 52.037 -0.059 0.000 0.620 194 A CB -0.524 18.457 19.000 -0.032 0.000 0.821 194 A HN 0.601 nan 8.150 nan 0.000 0.443 195 K N -0.797 119.556 120.400 -0.079 0.000 2.044 195 K HA -0.253 4.068 4.320 0.003 0.000 0.210 195 K C 2.351 178.848 176.600 -0.170 0.000 1.049 195 K CA 1.841 58.066 56.287 -0.103 0.000 0.927 195 K CB -0.146 32.324 32.500 -0.050 0.000 0.713 195 K HN 0.505 nan 8.250 nan 0.000 0.443 196 Q N 1.217 120.919 119.800 -0.163 0.000 2.119 196 Q HA -0.144 4.197 4.340 0.003 0.000 0.201 196 Q C 1.964 177.873 176.000 -0.153 0.000 0.972 196 Q CA 1.440 57.135 55.803 -0.181 0.000 0.847 196 Q CB -0.081 28.576 28.738 -0.134 0.000 0.903 196 Q HN 0.044 nan 8.270 nan 0.000 0.433 197 R N -0.293 120.130 120.500 -0.128 0.000 2.159 197 R HA -0.105 4.236 4.340 0.003 0.000 0.237 197 R C 1.857 178.030 176.300 -0.212 0.000 1.131 197 R CA 1.162 57.155 56.100 -0.179 0.000 0.982 197 R CB -0.675 29.536 30.300 -0.147 0.000 0.868 197 R HN 0.428 nan 8.270 nan 0.000 0.453 198 L N 0.370 121.476 121.223 -0.195 0.000 2.156 198 L HA -0.000 4.341 4.340 0.003 0.000 0.208 198 L C 1.509 178.243 176.870 -0.228 0.000 1.095 198 L CA 1.758 56.476 54.840 -0.203 0.000 0.770 198 L CB -0.238 41.689 42.059 -0.221 0.000 0.914 198 L HN 0.067 nan 8.230 nan 0.000 0.439 199 K N -1.249 118.989 120.400 -0.270 0.000 2.057 199 K HA -0.128 4.194 4.320 0.003 0.000 0.206 199 K C 2.092 178.601 176.600 -0.152 0.000 1.050 199 K CA 1.584 57.723 56.287 -0.247 0.000 0.935 199 K CB -0.437 31.844 32.500 -0.365 0.000 0.715 199 K HN 0.425 nan 8.250 nan 0.000 0.439 200 c N 0.563 119.077 118.600 -0.143 0.000 2.457 200 c HA 0.004 4.576 4.570 0.003 0.000 0.278 200 c C 2.900 176.943 174.090 -0.078 0.000 1.309 200 c CA 0.595 56.872 56.329 -0.087 0.000 1.735 200 c CB -0.806 41.680 42.510 -0.041 0.000 1.992 200 c HN 0.523 nan 8.230 nan 0.000 0.493 201 A N 0.991 123.743 122.820 -0.114 0.000 1.908 201 A HA -0.177 4.145 4.320 0.003 0.000 0.218 201 A C 2.244 179.896 177.584 0.113 0.000 1.181 201 A CA 2.417 54.439 52.037 -0.026 0.000 0.627 201 A CB -0.876 18.108 19.000 -0.027 0.000 0.818 201 A HN 0.562 nan 8.150 nan 0.000 0.445 202 S N 0.057 115.814 115.700 0.095 0.000 2.359 202 S HA -0.187 4.285 4.470 0.003 0.000 0.222 202 S C 1.868 176.583 174.600 0.191 0.000 1.038 202 S CA 1.716 60.025 58.200 0.181 0.000 1.051 202 S CB -0.638 62.616 63.200 0.090 0.000 0.944 202 S HN 0.491 nan 8.310 nan 0.000 0.433 203 L N 1.170 122.447 121.223 0.091 0.000 2.012 203 L HA -0.220 4.121 4.340 0.003 0.000 0.210 203 L C 2.809 179.716 176.870 0.061 0.000 1.073 203 L CA 1.499 56.366 54.840 0.045 0.000 0.748 203 L CB -0.508 41.505 42.059 -0.077 0.000 0.891 203 L HN 0.373 nan 8.230 nan 0.000 0.431 204 Q N -1.018 118.813 119.800 0.051 0.000 2.137 204 Q HA -0.100 4.242 4.340 0.003 0.000 0.198 204 Q C 2.076 178.071 176.000 -0.008 0.000 0.960 204 Q CA 0.788 56.615 55.803 0.039 0.000 0.847 204 Q CB 0.213 28.980 28.738 0.048 0.000 0.915 204 Q HN 0.271 nan 8.270 nan 0.000 0.448 205 K N -0.597 119.780 120.400 -0.038 0.000 2.244 205 K HA 0.095 4.416 4.320 0.003 0.000 0.200 205 K C 1.297 177.634 176.600 -0.438 0.000 1.052 205 K CA 0.718 56.844 56.287 -0.268 0.000 0.980 205 K CB 0.406 32.671 32.500 -0.392 0.000 0.838 205 K HN 0.131 nan 8.250 nan 0.000 0.481 206 F N 0.207 120.170 119.950 0.023 0.000 2.720 206 F HA 0.274 4.803 4.527 0.003 0.000 0.301 206 F C 0.974 176.803 175.800 0.048 0.000 1.103 206 F CA 0.291 58.311 58.000 0.033 0.000 1.291 206 F CB 0.798 39.816 39.000 0.030 0.000 1.086 206 F HN 0.074 nan 8.300 nan 0.000 0.592 207 G N 0.724 109.633 108.800 0.181 0.000 2.662 207 G HA2 -0.212 3.750 3.960 0.003 0.000 0.686 207 G HA3 -0.212 3.750 3.960 0.003 0.000 0.686 207 G C 0.363 175.358 174.900 0.159 0.000 1.271 207 G CA -0.163 45.018 45.100 0.134 0.000 0.816 207 G HN 0.207 nan 8.290 nan 0.000 0.608 208 E N -0.187 120.089 120.200 0.127 0.000 2.097 208 E HA -0.223 4.128 4.350 0.003 0.000 0.196 208 E C 2.442 179.161 176.600 0.198 0.000 1.000 208 E CA 1.522 58.012 56.400 0.149 0.000 0.804 208 E CB -0.054 29.708 29.700 0.104 0.000 0.740 208 E HN 0.529 nan 8.360 nan 0.000 0.454 209 R N -0.043 120.554 120.500 0.163 0.000 2.105 209 R HA -0.177 4.164 4.340 0.003 0.000 0.239 209 R C 2.209 178.616 176.300 0.178 0.000 1.135 209 R CA 1.289 57.486 56.100 0.162 0.000 0.967 209 R CB -0.264 30.116 30.300 0.134 0.000 0.861 209 R HN 0.212 nan 8.270 nan 0.000 0.442 210 A N 0.487 123.420 122.820 0.189 0.000 1.858 210 A HA -0.214 4.108 4.320 0.003 0.000 0.216 210 A C 2.004 179.707 177.584 0.198 0.000 1.190 210 A CA 1.422 53.562 52.037 0.172 0.000 0.617 210 A CB -0.882 18.227 19.000 0.183 0.000 0.827 210 A HN 0.518 nan 8.150 nan 0.000 0.443 211 F N 0.801 120.812 119.950 0.102 0.000 2.126 211 F HA -0.177 4.352 4.527 0.003 0.000 0.299 211 F C 2.188 178.116 175.800 0.213 0.000 1.096 211 F CA 2.235 60.304 58.000 0.115 0.000 1.255 211 F CB -0.106 38.928 39.000 0.056 0.000 0.997 211 F HN 0.138 nan 8.300 nan 0.000 0.479 212 K N 0.101 120.688 120.400 0.311 0.000 2.097 212 K HA -0.117 4.204 4.320 0.003 0.000 0.206 212 K C 2.296 178.959 176.600 0.106 0.000 1.049 212 K CA 1.034 57.447 56.287 0.210 0.000 0.933 212 K CB -0.500 32.129 32.500 0.215 0.000 0.717 212 K HN 0.355 nan 8.250 nan 0.000 0.442 213 A N 1.125 124.015 122.820 0.117 0.000 1.877 213 A HA -0.206 4.116 4.320 0.003 0.000 0.216 213 A C 1.957 179.561 177.584 0.033 0.000 1.186 213 A CA 1.417 53.506 52.037 0.086 0.000 0.620 213 A CB -1.033 18.027 19.000 0.098 0.000 0.822 213 A HN 0.615 nan 8.150 nan 0.000 0.443 214 W N 0.736 121.936 121.300 -0.166 0.000 2.318 214 W HA -0.224 4.437 4.660 0.002 0.000 0.313 214 W C 2.383 178.739 176.519 -0.272 0.000 1.221 214 W CA 2.726 59.925 57.345 -0.243 0.000 1.266 214 W CB -0.222 29.029 29.460 -0.348 0.000 1.150 214 W HN 0.355 nan 8.180 nan 0.000 0.496 215 A N -0.327 122.364 122.820 -0.215 0.000 1.898 215 A HA -0.130 4.192 4.320 0.003 0.000 0.216 215 A C 2.018 179.432 177.584 -0.283 0.000 1.181 215 A CA 2.050 53.864 52.037 -0.372 0.000 0.620 215 A CB -1.211 17.726 19.000 -0.105 0.000 0.819 215 A HN 0.205 nan 8.150 nan 0.000 0.442 216 V N 0.037 119.877 119.914 -0.122 0.000 2.252 216 V HA -0.316 3.806 4.120 0.003 0.000 0.249 216 V C 3.082 179.121 176.094 -0.091 0.000 1.056 216 V CA 2.188 64.469 62.300 -0.031 0.000 1.022 216 V CB -1.282 30.586 31.823 0.076 0.000 0.641 216 V HN 0.623 nan 8.190 nan 0.000 0.445 217 A N -0.087 122.624 122.820 -0.182 0.000 1.877 217 A HA -0.261 4.061 4.320 0.003 0.000 0.216 217 A C 2.299 179.675 177.584 -0.347 0.000 1.186 217 A CA 2.235 54.135 52.037 -0.228 0.000 0.620 217 A CB -0.554 18.305 19.000 -0.235 0.000 0.822 217 A HN 0.444 nan 8.150 nan 0.000 0.443 218 R N 0.145 120.290 120.500 -0.593 0.000 2.070 218 R HA 0.015 4.356 4.340 0.003 0.000 0.233 218 R C 1.900 177.915 176.300 -0.475 0.000 1.137 218 R CA 1.723 57.427 56.100 -0.661 0.000 0.945 218 R CB -0.928 28.667 30.300 -1.175 0.000 0.845 218 R HN 0.515 nan 8.270 nan 0.000 0.430 219 L N 0.013 120.997 121.223 -0.400 0.000 2.275 219 L HA -0.064 4.277 4.340 0.003 0.000 0.215 219 L C 2.127 178.869 176.870 -0.214 0.000 1.119 219 L CA 1.109 55.756 54.840 -0.321 0.000 0.790 219 L CB -0.305 41.704 42.059 -0.083 0.000 0.919 219 L HN 0.175 nan 8.230 nan 0.000 0.443 220 S N -0.617 115.012 115.700 -0.119 0.000 2.387 220 S HA -0.157 4.315 4.470 0.003 0.000 0.226 220 S C 1.935 176.448 174.600 -0.145 0.000 1.026 220 S CA 0.897 59.083 58.200 -0.023 0.000 0.972 220 S CB -0.050 63.165 63.200 0.025 0.000 0.814 220 S HN 0.439 nan 8.310 nan 0.000 0.477 221 Q N 0.465 120.135 119.800 -0.217 0.000 2.124 221 Q HA -0.053 4.288 4.340 0.003 0.000 0.202 221 Q C 2.408 178.260 176.000 -0.247 0.000 0.977 221 Q CA 1.098 56.764 55.803 -0.227 0.000 0.850 221 Q CB -0.065 28.534 28.738 -0.233 0.000 0.901 221 Q HN 0.335 nan 8.270 nan 0.000 0.429 222 R N -0.542 119.733 120.500 -0.374 0.000 2.100 222 R HA -0.002 4.339 4.340 0.003 0.000 0.220 222 R C 0.003 176.054 176.300 -0.414 0.000 1.091 222 R CA 0.573 56.360 56.100 -0.521 0.000 0.986 222 R CB 0.464 30.233 30.300 -0.885 0.000 0.888 222 R HN 0.102 nan 8.270 nan 0.000 0.444 223 F N 0.679 120.610 119.950 -0.032 0.000 2.532 223 F HA 0.376 4.905 4.527 0.003 0.000 0.313 223 F C -1.860 173.947 175.800 0.012 0.000 1.301 223 F CA -3.123 54.875 58.000 -0.004 0.000 1.154 223 F CB 1.075 40.086 39.000 0.019 0.000 1.335 223 F HN -0.073 nan 8.300 nan 0.000 0.542 224 P HA -0.166 nan 4.420 nan 0.000 0.221 224 P C 1.154 178.490 177.300 0.059 0.000 1.145 224 P CA 1.496 64.602 63.100 0.009 0.000 0.795 224 P CB 0.242 31.903 31.700 -0.065 0.000 0.775 225 K N -0.836 119.622 120.400 0.097 0.000 2.314 225 K HA 0.195 4.516 4.320 0.003 0.000 0.198 225 K C 1.052 177.724 176.600 0.121 0.000 1.045 225 K CA 0.019 56.355 56.287 0.082 0.000 0.988 225 K CB -0.089 32.443 32.500 0.052 0.000 0.783 225 K HN 0.048 nan 8.250 nan 0.000 0.484 226 A N 2.579 125.499 122.820 0.166 0.000 2.477 226 A HA 0.027 4.349 4.320 0.003 0.000 0.246 226 A C 0.129 177.838 177.584 0.208 0.000 1.078 226 A CA -0.301 51.827 52.037 0.152 0.000 0.770 226 A CB 0.230 19.319 19.000 0.148 0.000 1.011 226 A HN 0.096 nan 8.150 nan 0.000 0.494 227 E N 0.977 121.252 120.200 0.125 0.000 2.442 227 E HA -0.057 4.295 4.350 0.003 0.000 0.260 227 E C 0.530 177.105 176.600 -0.042 0.000 1.148 227 E CA -0.008 56.452 56.400 0.100 0.000 0.976 227 E CB 0.121 29.857 29.700 0.060 0.000 0.967 227 E HN 0.672 nan 8.360 nan 0.000 0.454 228 F N 1.505 121.220 119.950 -0.392 0.000 2.186 228 F HA -0.099 4.430 4.527 0.003 0.000 0.299 228 F C 2.031 177.657 175.800 -0.290 0.000 1.090 228 F CA 1.594 59.176 58.000 -0.695 0.000 1.307 228 F CB -0.333 38.252 39.000 -0.691 0.000 1.019 228 F HN 0.512 nan 8.300 nan 0.000 0.489 229 A N 0.039 122.722 122.820 -0.229 0.000 1.902 229 A HA -0.175 4.147 4.320 0.003 0.000 0.217 229 A C 2.240 179.709 177.584 -0.193 0.000 1.181 229 A CA 1.753 53.651 52.037 -0.233 0.000 0.623 229 A CB -0.759 18.199 19.000 -0.071 0.000 0.818 229 A HN 0.420 nan 8.150 nan 0.000 0.443 230 E N -0.174 119.963 120.200 -0.106 0.000 2.106 230 E HA -0.094 4.258 4.350 0.003 0.000 0.192 230 E C 2.214 178.788 176.600 -0.044 0.000 0.984 230 E CA 1.220 57.601 56.400 -0.032 0.000 0.806 230 E CB -0.288 29.423 29.700 0.020 0.000 0.750 230 E HN 0.400 nan 8.360 nan 0.000 0.458 231 V N 1.186 121.042 119.914 -0.097 0.000 2.295 231 V HA -0.255 3.867 4.120 0.003 0.000 0.246 231 V C 2.379 178.387 176.094 -0.142 0.000 1.049 231 V CA 1.956 64.220 62.300 -0.061 0.000 1.024 231 V CB -0.635 31.156 31.823 -0.053 0.000 0.648 231 V HN 0.180 nan 8.190 nan 0.000 0.447 232 S N -0.430 115.063 115.700 -0.346 0.000 2.370 232 S HA -0.231 4.240 4.470 0.003 0.000 0.226 232 S C 2.058 176.566 174.600 -0.153 0.000 1.033 232 S CA 1.533 59.543 58.200 -0.317 0.000 1.011 232 S CB -0.355 62.539 63.200 -0.510 0.000 0.852 232 S HN 0.505 nan 8.310 nan 0.000 0.457 233 K N 1.590 121.907 120.400 -0.139 0.000 2.026 233 K HA -0.053 4.269 4.320 0.003 0.000 0.208 233 K C 1.990 178.545 176.600 -0.075 0.000 1.048 233 K CA 1.213 57.434 56.287 -0.110 0.000 0.929 233 K CB -0.535 31.890 32.500 -0.125 0.000 0.713 233 K HN 0.370 nan 8.250 nan 0.000 0.439 234 L N 0.626 121.838 121.223 -0.018 0.000 2.046 234 L HA -0.171 4.170 4.340 0.003 0.000 0.208 234 L C 2.589 179.510 176.870 0.085 0.000 1.077 234 L CA 0.812 55.685 54.840 0.056 0.000 0.747 234 L CB -0.550 41.592 42.059 0.138 0.000 0.896 234 L HN -0.080 nan 8.230 nan 0.000 0.432 235 V N -0.297 119.657 119.914 0.066 0.000 2.282 235 V HA -0.325 3.796 4.120 0.003 0.000 0.249 235 V C 2.589 178.764 176.094 0.135 0.000 1.057 235 V CA 2.483 64.846 62.300 0.105 0.000 1.032 235 V CB -0.854 31.003 31.823 0.057 0.000 0.645 235 V HN 0.497 nan 8.190 nan 0.000 0.447 236 T N -0.422 114.172 114.554 0.066 0.000 2.746 236 T HA -0.185 4.167 4.350 0.003 0.000 0.267 236 T C 1.632 176.374 174.700 0.070 0.000 1.039 236 T CA 1.718 63.855 62.100 0.061 0.000 1.142 236 T CB -0.372 68.500 68.868 0.006 0.000 0.866 236 T HN 0.509 nan 8.240 nan 0.000 0.444 237 D N 0.903 121.330 120.400 0.045 0.000 2.117 237 D HA -0.012 4.629 4.640 0.003 0.000 0.198 237 D C 2.003 178.369 176.300 0.111 0.000 0.982 237 D CA 0.496 54.523 54.000 0.046 0.000 0.828 237 D CB -0.499 40.298 40.800 -0.005 0.000 0.967 237 D HN 0.181 nan 8.370 nan 0.000 0.464 238 L N 0.768 122.100 121.223 0.182 0.000 2.141 238 L HA -0.089 4.253 4.340 0.003 0.000 0.209 238 L C 2.040 179.132 176.870 0.370 0.000 1.094 238 L CA 1.586 56.602 54.840 0.294 0.000 0.763 238 L CB -0.714 41.572 42.059 0.378 0.000 0.908 238 L HN -0.073 nan 8.230 nan 0.000 0.437 239 T N -0.790 113.968 114.554 0.339 0.000 2.857 239 T HA -0.176 4.176 4.350 0.003 0.000 0.266 239 T C 1.890 176.628 174.700 0.064 0.000 1.048 239 T CA 1.420 63.678 62.100 0.263 0.000 1.139 239 T CB -0.097 68.950 68.868 0.297 0.000 0.874 239 T HN 0.311 nan 8.240 nan 0.000 0.455 240 K N 0.843 121.288 120.400 0.076 0.000 2.026 240 K HA -0.090 4.231 4.320 0.003 0.000 0.208 240 K C 2.230 178.842 176.600 0.020 0.000 1.048 240 K CA 1.053 57.361 56.287 0.036 0.000 0.929 240 K CB -0.366 32.157 32.500 0.038 0.000 0.713 240 K HN 0.113 nan 8.250 nan 0.000 0.439 241 V N 1.335 121.262 119.914 0.022 0.000 2.231 241 V HA -0.304 3.817 4.120 0.003 0.000 0.248 241 V C 2.314 178.354 176.094 -0.090 0.000 1.054 241 V CA 2.036 64.316 62.300 -0.032 0.000 1.015 241 V CB -0.684 31.098 31.823 -0.069 0.000 0.638 241 V HN 0.459 nan 8.190 nan 0.000 0.444 242 H N -0.495 118.560 119.070 -0.024 0.000 2.495 242 H HA -0.058 4.499 4.556 0.003 0.000 0.287 242 H C 2.424 177.652 175.328 -0.166 0.000 1.033 242 H CA 1.691 57.650 56.048 -0.150 0.000 1.307 242 H CB -0.245 29.292 29.762 -0.376 0.000 1.401 242 H HN 0.441 nan 8.280 nan 0.000 0.555 243 T N 0.723 115.240 114.554 -0.063 0.000 2.777 243 T HA -0.101 4.250 4.350 0.003 0.000 0.266 243 T C 1.884 176.620 174.700 0.060 0.000 1.040 243 T CA 1.171 63.250 62.100 -0.035 0.000 1.141 243 T CB 0.047 68.885 68.868 -0.050 0.000 0.868 243 T HN 0.490 nan 8.240 nan 0.000 0.444 244 E N 0.126 120.365 120.200 0.065 0.000 2.047 244 E HA -0.085 4.267 4.350 0.003 0.000 0.191 244 E C 2.525 179.214 176.600 0.148 0.000 0.987 244 E CA 0.973 57.443 56.400 0.117 0.000 0.799 244 E CB -0.286 29.465 29.700 0.084 0.000 0.752 244 E HN 0.380 nan 8.360 nan 0.000 0.449 245 c N 0.421 119.094 118.600 0.122 0.000 2.413 245 c HA -0.182 4.390 4.570 0.003 0.000 0.277 245 c C 2.878 177.063 174.090 0.158 0.000 1.228 245 c CA 0.564 56.985 56.329 0.152 0.000 1.731 245 c CB -0.720 41.928 42.510 0.232 0.000 2.042 245 c HN 0.613 nan 8.230 nan 0.000 0.468 246 c N -1.453 117.242 118.600 0.159 0.000 2.419 246 c HA -0.111 4.461 4.570 0.003 0.000 0.283 246 c C 2.291 176.512 174.090 0.219 0.000 1.373 246 c CA 1.201 57.641 56.329 0.185 0.000 1.781 246 c CB -1.950 40.635 42.510 0.125 0.000 1.886 246 c HN 0.753 nan 8.230 nan 0.000 0.520 247 H N -0.242 118.897 119.070 0.116 0.000 2.539 247 H HA 0.277 4.835 4.556 0.003 0.000 0.269 247 H C 1.637 177.073 175.328 0.179 0.000 0.980 247 H CA 0.757 56.893 56.048 0.146 0.000 1.152 247 H CB -0.332 29.517 29.762 0.144 0.000 1.407 247 H HN 0.395 nan 8.280 nan 0.000 0.564 248 G N 0.655 109.516 108.800 0.102 0.000 2.143 248 G HA2 -0.242 3.719 3.960 0.003 0.000 0.249 248 G HA3 -0.242 3.719 3.960 0.003 0.000 0.249 248 G C -0.368 174.626 174.900 0.156 0.000 0.981 248 G CA 0.287 45.405 45.100 0.030 0.000 0.665 248 G HN 0.486 nan 8.290 nan 0.000 0.528 249 D N 0.995 121.521 120.400 0.210 0.000 2.639 249 D HA 0.372 5.013 4.640 0.003 0.000 0.233 249 D C 1.989 178.356 176.300 0.112 0.000 1.161 249 D CA -0.350 53.769 54.000 0.198 0.000 1.003 249 D CB 0.236 41.164 40.800 0.215 0.000 1.034 249 D HN 0.345 nan 8.370 nan 0.000 0.514 250 L N -0.103 121.159 121.223 0.065 0.000 2.072 250 L HA -0.066 4.276 4.340 0.003 0.000 0.205 250 L C 2.353 179.217 176.870 -0.010 0.000 1.079 250 L CA 0.586 55.431 54.840 0.008 0.000 0.752 250 L CB -0.219 41.803 42.059 -0.061 0.000 0.906 250 L HN 0.265 nan 8.230 nan 0.000 0.436 251 L N 0.244 121.462 121.223 -0.008 0.000 2.012 251 L HA -0.207 4.135 4.340 0.003 0.000 0.210 251 L C 2.901 179.772 176.870 0.002 0.000 1.073 251 L CA 1.535 56.365 54.840 -0.017 0.000 0.748 251 L CB -0.662 41.407 42.059 0.017 0.000 0.891 251 L HN 0.450 nan 8.230 nan 0.000 0.431 252 E N -0.370 119.845 120.200 0.027 0.000 2.107 252 E HA -0.221 4.131 4.350 0.003 0.000 0.191 252 E C 2.365 178.981 176.600 0.026 0.000 0.982 252 E CA 1.344 57.759 56.400 0.026 0.000 0.809 252 E CB -0.967 28.762 29.700 0.048 0.000 0.756 252 E HN 0.534 nan 8.360 nan 0.000 0.459 253 c N 2.015 120.636 118.600 0.035 0.000 2.393 253 c HA -0.077 4.494 4.570 0.003 0.000 0.276 253 c C 3.128 177.222 174.090 0.008 0.000 1.215 253 c CA 1.938 58.286 56.329 0.033 0.000 1.743 253 c CB -1.137 41.409 42.510 0.059 0.000 2.044 253 c HN 0.562 nan 8.230 nan 0.000 0.464 254 A N -0.272 122.540 122.820 -0.013 0.000 1.940 254 A HA -0.212 4.110 4.320 0.003 0.000 0.219 254 A C 2.012 179.584 177.584 -0.020 0.000 1.176 254 A CA 2.425 54.441 52.037 -0.036 0.000 0.631 254 A CB -0.903 18.069 19.000 -0.047 0.000 0.814 254 A HN 0.732 nan 8.150 nan 0.000 0.446 255 D N -0.208 120.185 120.400 -0.013 0.000 2.103 255 D HA -0.118 4.523 4.640 0.003 0.000 0.199 255 D C 1.288 177.595 176.300 0.010 0.000 0.978 255 D CA 1.280 55.273 54.000 -0.010 0.000 0.829 255 D CB -0.265 40.515 40.800 -0.034 0.000 0.981 255 D HN 0.338 nan 8.370 nan 0.000 0.464 256 D N -0.087 120.324 120.400 0.019 0.000 2.178 256 D HA -0.133 4.509 4.640 0.003 0.000 0.201 256 D C 2.059 178.379 176.300 0.034 0.000 0.980 256 D CA 0.432 54.451 54.000 0.031 0.000 0.842 256 D CB -0.132 40.687 40.800 0.033 0.000 0.948 256 D HN 0.255 nan 8.370 nan 0.000 0.472 257 R N 0.768 121.283 120.500 0.025 0.000 2.066 257 R HA -0.073 4.268 4.340 0.003 0.000 0.232 257 R C 2.134 178.455 176.300 0.035 0.000 1.131 257 R CA 1.299 57.419 56.100 0.033 0.000 0.955 257 R CB -0.170 30.134 30.300 0.008 0.000 0.851 257 R HN 0.069 nan 8.270 nan 0.000 0.432 258 A N 1.520 124.352 122.820 0.019 0.000 1.917 258 A HA -0.217 4.105 4.320 0.003 0.000 0.219 258 A C 1.672 179.281 177.584 0.041 0.000 1.182 258 A CA 2.038 54.089 52.037 0.023 0.000 0.633 258 A CB -0.601 18.406 19.000 0.012 0.000 0.819 258 A HN 0.403 nan 8.150 nan 0.000 0.448 259 D N -0.611 119.817 120.400 0.047 0.000 2.149 259 D HA -0.132 4.509 4.640 0.003 0.000 0.198 259 D C 1.819 178.175 176.300 0.093 0.000 0.990 259 D CA 1.351 55.389 54.000 0.063 0.000 0.839 259 D CB -0.364 40.468 40.800 0.054 0.000 0.948 259 D HN 0.381 nan 8.370 nan 0.000 0.460 260 L N 0.905 122.182 121.223 0.090 0.000 2.056 260 L HA 0.009 4.351 4.340 0.003 0.000 0.207 260 L C 2.153 179.111 176.870 0.146 0.000 1.078 260 L CA 1.608 56.525 54.840 0.128 0.000 0.749 260 L CB -0.853 41.272 42.059 0.111 0.000 0.901 260 L HN -0.036 nan 8.230 nan 0.000 0.433 261 A N -0.189 122.689 122.820 0.098 0.000 1.917 261 A HA -0.316 4.005 4.320 0.003 0.000 0.219 261 A C 2.480 180.096 177.584 0.053 0.000 1.182 261 A CA 2.352 54.430 52.037 0.068 0.000 0.633 261 A CB -0.727 18.299 19.000 0.043 0.000 0.819 261 A HN 0.560 nan 8.150 nan 0.000 0.448 262 K N -2.013 118.425 120.400 0.064 0.000 2.167 262 K HA -0.142 4.180 4.320 0.003 0.000 0.203 262 K C 1.939 178.568 176.600 0.049 0.000 1.052 262 K CA 1.279 57.592 56.287 0.043 0.000 0.956 262 K CB -0.344 32.183 32.500 0.046 0.000 0.735 262 K HN 0.510 nan 8.250 nan 0.000 0.451 263 Y N 1.803 122.100 120.300 -0.005 0.000 2.181 263 Y HA -0.183 4.368 4.550 0.003 0.000 0.288 263 Y C 1.797 177.677 175.900 -0.032 0.000 1.146 263 Y CA 1.652 59.745 58.100 -0.013 0.000 1.164 263 Y CB -0.179 38.277 38.460 -0.006 0.000 0.982 263 Y HN -0.020 nan 8.280 nan 0.000 0.515 264 I N -0.889 119.630 120.570 -0.084 0.000 2.202 264 I HA -0.351 3.820 4.170 0.003 0.000 0.242 264 I C 2.357 178.337 176.117 -0.230 0.000 1.091 264 I CA 1.345 62.528 61.300 -0.195 0.000 1.368 264 I CB -0.652 37.324 38.000 -0.040 0.000 1.058 264 I HN 0.286 nan 8.210 nan 0.000 0.410 265 c N 0.543 119.064 118.600 -0.132 0.000 2.422 265 c HA -0.118 4.454 4.570 0.003 0.000 0.286 265 c C 2.332 176.341 174.090 -0.135 0.000 1.412 265 c CA 0.674 56.937 56.329 -0.110 0.000 1.786 265 c CB -1.415 41.061 42.510 -0.057 0.000 1.835 265 c HN 0.470 nan 8.230 nan 0.000 0.533 266 E N 0.345 120.432 120.200 -0.189 0.000 2.478 266 E HA 0.029 4.381 4.350 0.003 0.000 0.194 266 E C 0.362 176.821 176.600 -0.235 0.000 1.045 266 E CA 0.300 56.591 56.400 -0.182 0.000 0.868 266 E CB 0.104 29.706 29.700 -0.163 0.000 0.885 266 E HN 0.648 nan 8.360 nan 0.000 0.505 267 N N 0.564 119.076 118.700 -0.313 0.000 2.598 267 N HA 0.060 4.802 4.740 0.003 0.000 0.295 267 N C 0.232 175.596 175.510 -0.243 0.000 1.729 267 N CA 0.079 52.946 53.050 -0.305 0.000 0.877 267 N CB 0.877 39.071 38.487 -0.488 0.000 1.405 267 N HN 0.120 nan 8.380 nan 0.000 0.491 268 Q N 0.379 120.067 119.800 -0.187 0.000 2.124 268 Q HA -0.100 4.242 4.340 0.003 0.000 0.202 268 Q C 0.676 176.600 176.000 -0.126 0.000 0.977 268 Q CA 1.120 56.827 55.803 -0.161 0.000 0.850 268 Q CB 0.120 28.789 28.738 -0.115 0.000 0.901 268 Q HN 0.333 nan 8.270 nan 0.000 0.429 269 D N 0.321 120.661 120.400 -0.100 0.000 2.265 269 D HA -0.094 4.547 4.640 0.003 0.000 0.208 269 D C 1.092 177.353 176.300 -0.065 0.000 0.977 269 D CA 1.083 55.042 54.000 -0.069 0.000 0.871 269 D CB 0.045 40.812 40.800 -0.056 0.000 0.925 269 D HN 0.133 nan 8.370 nan 0.000 0.485 270 S N -0.716 114.930 115.700 -0.090 0.000 2.554 270 S HA 0.256 4.728 4.470 0.003 0.000 0.226 270 S C 1.634 176.185 174.600 -0.082 0.000 0.980 270 S CA -0.304 57.856 58.200 -0.066 0.000 0.939 270 S CB 0.923 64.087 63.200 -0.061 0.000 0.832 270 S HN 0.218 nan 8.310 nan 0.000 0.486 271 I N -0.831 119.653 120.570 -0.143 0.000 3.669 271 I HA 0.277 4.449 4.170 0.003 0.000 0.255 271 I C 0.455 176.452 176.117 -0.201 0.000 1.144 271 I CA 0.124 61.273 61.300 -0.251 0.000 1.447 271 I CB 0.787 38.502 38.000 -0.474 0.000 1.622 271 I HN 0.171 nan 8.210 nan 0.000 0.435 272 S N -0.515 115.082 115.700 -0.171 0.000 2.565 272 S HA 0.212 4.683 4.470 0.003 0.000 0.274 272 S C 0.143 174.727 174.600 -0.026 0.000 1.144 272 S CA 0.035 58.218 58.200 -0.028 0.000 0.849 272 S CB 1.393 64.653 63.200 0.101 0.000 1.103 272 S HN 0.245 nan 8.310 nan 0.000 0.455 273 S N 1.865 117.572 115.700 0.011 0.000 2.575 273 S HA 0.239 4.711 4.470 0.003 0.000 0.215 273 S C 0.660 175.266 174.600 0.010 0.000 0.966 273 S CA -0.203 57.997 58.200 0.000 0.000 0.911 273 S CB -0.104 63.097 63.200 0.002 0.000 0.780 273 S HN 0.557 nan 8.310 nan 0.000 0.514 274 K N 1.173 121.593 120.400 0.033 0.000 2.437 274 K HA 0.376 4.698 4.320 0.003 0.000 0.198 274 K C 0.687 177.308 176.600 0.035 0.000 1.024 274 K CA 0.049 56.359 56.287 0.039 0.000 1.148 274 K CB -0.052 32.484 32.500 0.061 0.000 0.860 274 K HN 0.448 nan 8.250 nan 0.000 0.515 275 L N 0.096 121.326 121.223 0.013 0.000 2.640 275 L HA 0.069 4.411 4.340 0.003 0.000 0.230 275 L C 1.784 178.650 176.870 -0.007 0.000 1.123 275 L CA -0.043 54.798 54.840 0.002 0.000 0.900 275 L CB 0.060 42.096 42.059 -0.038 0.000 1.146 275 L HN -0.105 nan 8.230 nan 0.000 0.484 276 K N 1.029 121.425 120.400 -0.006 0.000 1.978 276 K HA -0.194 4.128 4.320 0.003 0.000 0.214 276 K C 2.000 178.600 176.600 -0.000 0.000 1.049 276 K CA 1.723 58.006 56.287 -0.008 0.000 0.939 276 K CB -0.510 31.986 32.500 -0.007 0.000 0.721 276 K HN 0.336 nan 8.250 nan 0.000 0.441 277 E N 1.372 121.576 120.200 0.007 0.000 2.070 277 E HA -0.208 4.143 4.350 0.003 0.000 0.197 277 E C 2.208 178.818 176.600 0.016 0.000 1.004 277 E CA 1.679 58.087 56.400 0.014 0.000 0.805 277 E CB -1.004 28.707 29.700 0.019 0.000 0.744 277 E HN 0.225 nan 8.360 nan 0.000 0.451 278 c N 0.792 119.403 118.600 0.017 0.000 2.401 278 c HA -0.129 4.443 4.570 0.003 0.000 0.276 278 c C 2.721 176.817 174.090 0.009 0.000 1.233 278 c CA 1.018 57.357 56.329 0.018 0.000 1.753 278 c CB -1.185 41.336 42.510 0.020 0.000 2.029 278 c HN 0.567 nan 8.230 nan 0.000 0.478 279 c N 0.671 119.272 118.600 0.001 0.000 2.524 279 c HA 0.091 4.663 4.570 0.003 0.000 0.301 279 c C 1.725 175.813 174.090 -0.003 0.000 1.296 279 c CA 0.413 56.737 56.329 -0.007 0.000 1.683 279 c CB -2.122 40.374 42.510 -0.022 0.000 1.764 279 c HN 0.634 nan 8.230 nan 0.000 0.597 280 E N -0.257 119.945 120.200 0.004 0.000 2.562 280 E HA 0.086 4.437 4.350 0.003 0.000 0.214 280 E C 0.525 177.133 176.600 0.014 0.000 0.979 280 E CA -0.020 56.384 56.400 0.007 0.000 1.002 280 E CB 0.559 30.263 29.700 0.007 0.000 1.048 280 E HN 0.580 nan 8.360 nan 0.000 0.488 281 K N 1.556 121.967 120.400 0.018 0.000 2.120 281 K HA 0.229 4.551 4.320 0.003 0.000 0.245 281 K C -2.412 174.204 176.600 0.027 0.000 1.024 281 K CA -1.658 54.645 56.287 0.028 0.000 0.906 281 K CB 0.105 32.625 32.500 0.033 0.000 1.051 281 K HN -0.156 nan 8.250 nan 0.000 0.491 282 P HA -0.030 nan 4.420 nan 0.000 0.272 282 P C 0.640 177.962 177.300 0.036 0.000 1.230 282 P CA -0.242 62.883 63.100 0.041 0.000 0.788 282 P CB 0.475 32.209 31.700 0.058 0.000 0.949 283 L N 1.933 123.174 121.223 0.031 0.000 1.987 283 L HA -0.272 4.069 4.340 0.003 0.000 0.230 283 L C 2.139 179.014 176.870 0.008 0.000 1.089 283 L CA 2.051 56.903 54.840 0.019 0.000 0.802 283 L CB -1.025 41.046 42.059 0.020 0.000 0.905 283 L HN 0.348 nan 8.230 nan 0.000 0.441 284 L N -1.219 120.028 121.223 0.039 0.000 2.131 284 L HA -0.231 4.110 4.340 0.003 0.000 0.210 284 L C 2.503 179.257 176.870 -0.193 0.000 1.092 284 L CA 1.425 56.278 54.840 0.021 0.000 0.759 284 L CB -0.470 41.717 42.059 0.214 0.000 0.903 284 L HN 0.407 nan 8.230 nan 0.000 0.435 285 E N 0.288 120.444 120.200 -0.073 0.000 2.028 285 E HA -0.272 4.080 4.350 0.003 0.000 0.191 285 E C 2.219 178.722 176.600 -0.163 0.000 0.988 285 E CA 1.209 57.501 56.400 -0.180 0.000 0.799 285 E CB 0.048 29.805 29.700 0.095 0.000 0.755 285 E HN 0.234 nan 8.360 nan 0.000 0.447 286 K N 0.131 120.495 120.400 -0.060 0.000 2.059 286 K HA -0.212 4.110 4.320 0.003 0.000 0.212 286 K C 2.209 178.785 176.600 -0.041 0.000 1.050 286 K CA 1.920 58.188 56.287 -0.030 0.000 0.927 286 K CB -0.157 32.337 32.500 -0.009 0.000 0.714 286 K HN -0.002 nan 8.250 nan 0.000 0.447 287 S N -0.104 115.559 115.700 -0.062 0.000 2.368 287 S HA -0.159 4.313 4.470 0.003 0.000 0.224 287 S C 1.767 176.333 174.600 -0.057 0.000 1.029 287 S CA 0.961 59.139 58.200 -0.037 0.000 0.988 287 S CB -0.482 62.697 63.200 -0.034 0.000 0.838 287 S HN 0.474 nan 8.310 nan 0.000 0.462 288 H N 0.221 119.112 119.070 -0.299 0.000 2.319 288 H HA -0.136 4.422 4.556 0.003 0.000 0.299 288 H C 2.573 177.801 175.328 -0.167 0.000 1.092 288 H CA 1.863 57.708 56.048 -0.339 0.000 1.302 288 H CB -0.666 28.559 29.762 -0.895 0.000 1.373 288 H HN 0.476 nan 8.280 nan 0.000 0.497 289 c N 0.822 119.373 118.600 -0.082 0.000 2.413 289 c HA -0.118 4.454 4.570 0.003 0.000 0.277 289 c C 3.059 177.124 174.090 -0.042 0.000 1.228 289 c CA 1.027 57.331 56.329 -0.041 0.000 1.731 289 c CB -1.405 41.117 42.510 0.020 0.000 2.042 289 c HN 0.615 nan 8.230 nan 0.000 0.468 290 I N 1.317 121.884 120.570 -0.006 0.000 2.335 290 I HA -0.173 3.998 4.170 0.003 0.000 0.251 290 I C 2.701 178.859 176.117 0.067 0.000 1.129 290 I CA 1.488 62.818 61.300 0.051 0.000 1.402 290 I CB -0.433 37.608 38.000 0.069 0.000 1.069 290 I HN 0.461 nan 8.210 nan 0.000 0.424 291 A N -0.286 122.544 122.820 0.018 0.000 2.066 291 A HA -0.094 4.228 4.320 0.003 0.000 0.218 291 A C 1.732 179.308 177.584 -0.012 0.000 1.157 291 A CA 1.295 53.356 52.037 0.039 0.000 0.670 291 A CB -0.076 18.958 19.000 0.056 0.000 0.804 291 A HN 0.318 nan 8.150 nan 0.000 0.453 292 E N -0.755 119.403 120.200 -0.070 0.000 2.812 292 E HA 0.199 4.551 4.350 0.003 0.000 0.211 292 E C -0.353 176.223 176.600 -0.041 0.000 0.986 292 E CA -0.208 56.149 56.400 -0.072 0.000 1.119 292 E CB 0.315 29.934 29.700 -0.134 0.000 1.046 292 E HN 0.216 nan 8.360 nan 0.000 0.474 293 V N 2.364 122.272 119.914 -0.010 0.000 2.924 293 V HA 0.003 4.125 4.120 0.003 0.000 0.305 293 V C 0.566 176.654 176.094 -0.009 0.000 1.073 293 V CA -0.137 62.171 62.300 0.015 0.000 1.098 293 V CB 0.886 32.751 31.823 0.070 0.000 1.000 293 V HN 0.308 nan 8.190 nan 0.000 0.484 294 E N 5.169 125.367 120.200 -0.004 0.000 2.404 294 E HA 0.095 4.447 4.350 0.003 0.000 0.261 294 E C -0.339 176.239 176.600 -0.037 0.000 1.074 294 E CA -0.633 55.752 56.400 -0.026 0.000 0.917 294 E CB 0.307 29.999 29.700 -0.014 0.000 0.965 294 E HN 0.688 nan 8.360 nan 0.000 0.433 295 N N 2.676 121.332 118.700 -0.073 0.000 2.411 295 N HA -0.036 4.705 4.740 0.003 0.000 0.261 295 N C -0.486 175.001 175.510 -0.038 0.000 1.248 295 N CA 0.225 53.222 53.050 -0.089 0.000 0.885 295 N CB 0.410 38.828 38.487 -0.114 0.000 1.062 295 N HN 0.559 nan 8.380 nan 0.000 0.471 296 D N 0.972 121.372 120.400 0.001 0.000 2.363 296 D HA 0.016 4.658 4.640 0.003 0.000 0.240 296 D C -0.379 175.912 176.300 -0.015 0.000 1.236 296 D CA 0.041 54.055 54.000 0.023 0.000 0.927 296 D CB 0.667 41.517 40.800 0.084 0.000 1.150 296 D HN 0.272 nan 8.370 nan 0.000 0.458 297 E N 0.543 120.735 120.200 -0.014 0.000 2.344 297 E HA 0.104 4.455 4.350 0.003 0.000 0.270 297 E C -0.123 176.452 176.600 -0.042 0.000 1.021 297 E CA -0.046 56.333 56.400 -0.034 0.000 0.887 297 E CB 0.631 30.314 29.700 -0.028 0.000 0.997 297 E HN 0.357 nan 8.360 nan 0.000 0.429 298 M N 4.636 124.193 119.600 -0.071 0.000 2.239 298 M HA 0.196 4.677 4.480 0.003 0.000 0.348 298 M C -2.067 174.189 176.300 -0.074 0.000 1.239 298 M CA -1.360 53.886 55.300 -0.091 0.000 1.114 298 M CB 0.531 33.046 32.600 -0.140 0.000 1.641 298 M HN 0.221 nan 8.290 nan 0.000 0.453 299 P HA 0.032 nan 4.420 nan 0.000 0.265 299 P C -0.254 177.010 177.300 -0.060 0.000 1.187 299 P CA 0.097 63.168 63.100 -0.048 0.000 0.766 299 P CB 0.473 32.151 31.700 -0.038 0.000 0.820 300 A N 3.349 126.141 122.820 -0.045 0.000 1.837 300 A HA -0.157 4.164 4.320 0.003 0.000 0.216 300 A C 0.830 178.381 177.584 -0.055 0.000 1.210 300 A CA 1.641 53.650 52.037 -0.047 0.000 0.632 300 A CB -0.831 18.149 19.000 -0.033 0.000 0.843 300 A HN 0.568 nan 8.150 nan 0.000 0.448 301 D N 0.486 120.859 120.400 -0.045 0.000 2.590 301 D HA 0.406 5.048 4.640 0.003 0.000 0.280 301 D C -0.883 175.389 176.300 -0.047 0.000 1.197 301 D CA -0.045 53.928 54.000 -0.044 0.000 0.967 301 D CB 0.379 41.161 40.800 -0.030 0.000 0.987 301 D HN 0.255 nan 8.370 nan 0.000 0.508 302 L N 2.113 123.294 121.223 -0.070 0.000 2.367 302 L HA 0.249 4.591 4.340 0.003 0.000 0.275 302 L C -1.598 175.235 176.870 -0.062 0.000 1.129 302 L CA -1.404 53.392 54.840 -0.075 0.000 0.839 302 L CB -0.061 41.924 42.059 -0.123 0.000 1.133 302 L HN -0.066 nan 8.230 nan 0.000 0.453 303 P HA 0.077 nan 4.420 nan 0.000 0.273 303 P C -0.319 176.974 177.300 -0.012 0.000 1.250 303 P CA -0.465 62.627 63.100 -0.014 0.000 0.793 303 P CB 0.592 32.297 31.700 0.007 0.000 1.011 304 S N -0.207 115.500 115.700 0.012 0.000 2.572 304 S HA 0.114 4.586 4.470 0.003 0.000 0.279 304 S C 1.102 175.755 174.600 0.088 0.000 1.341 304 S CA -0.473 57.750 58.200 0.039 0.000 1.043 304 S CB -0.296 62.935 63.200 0.051 0.000 0.887 304 S HN 0.332 nan 8.310 nan 0.000 0.516 305 L N 3.639 124.954 121.223 0.153 0.000 2.591 305 L HA 0.133 4.474 4.340 0.003 0.000 0.228 305 L C 2.286 179.348 176.870 0.319 0.000 1.133 305 L CA 0.374 55.384 54.840 0.284 0.000 0.880 305 L CB -0.715 41.514 42.059 0.283 0.000 1.033 305 L HN 0.820 nan 8.230 nan 0.000 0.450 306 A N 0.691 123.597 122.820 0.142 0.000 1.873 306 A HA -0.129 4.192 4.320 0.003 0.000 0.215 306 A C 2.593 180.200 177.584 0.038 0.000 1.186 306 A CA 1.591 53.617 52.037 -0.019 0.000 0.616 306 A CB -0.423 18.542 19.000 -0.059 0.000 0.823 306 A HN 0.370 nan 8.150 nan 0.000 0.442 307 A N 0.002 122.859 122.820 0.061 0.000 1.940 307 A HA -0.195 4.127 4.320 0.003 0.000 0.219 307 A C 1.718 179.326 177.584 0.041 0.000 1.176 307 A CA 2.092 54.160 52.037 0.051 0.000 0.631 307 A CB -0.522 18.503 19.000 0.042 0.000 0.814 307 A HN 0.466 nan 8.150 nan 0.000 0.446 308 D N -1.715 118.695 120.400 0.017 0.000 2.183 308 D HA 0.060 4.702 4.640 0.003 0.000 0.205 308 D C 1.140 177.303 176.300 -0.228 0.000 0.962 308 D CA 0.935 54.838 54.000 -0.161 0.000 0.849 308 D CB -0.195 40.387 40.800 -0.364 0.000 0.978 308 D HN 0.501 nan 8.370 nan 0.000 0.488 309 F N -0.685 119.351 119.950 0.143 0.000 2.720 309 F HA 0.173 4.702 4.527 0.003 0.000 0.301 309 F C 1.785 177.649 175.800 0.108 0.000 1.103 309 F CA -0.084 58.039 58.000 0.205 0.000 1.291 309 F CB 0.830 39.964 39.000 0.223 0.000 1.086 309 F HN -0.144 nan 8.300 nan 0.000 0.592 310 V N -2.265 117.725 119.914 0.127 0.000 3.180 310 V HA 0.189 4.310 4.120 0.003 0.000 0.246 310 V C 1.329 177.493 176.094 0.117 0.000 1.545 310 V CA 0.583 62.919 62.300 0.061 0.000 1.138 310 V CB 0.381 32.108 31.823 -0.161 0.000 0.978 310 V HN 0.094 nan 8.190 nan 0.000 0.437 311 E N 0.958 121.211 120.200 0.088 0.000 2.140 311 E HA 0.133 4.485 4.350 0.003 0.000 0.191 311 E C 1.270 178.046 176.600 0.293 0.000 0.973 311 E CA 0.741 57.227 56.400 0.143 0.000 0.829 311 E CB 0.223 29.979 29.700 0.092 0.000 0.781 311 E HN 0.549 nan 8.360 nan 0.000 0.466 312 S N 0.603 116.425 115.700 0.202 0.000 2.563 312 S HA -0.072 4.400 4.470 0.003 0.000 0.269 312 S C 0.867 175.640 174.600 0.288 0.000 1.364 312 S CA 0.212 58.523 58.200 0.186 0.000 1.010 312 S CB 0.483 63.745 63.200 0.104 0.000 0.877 312 S HN 0.183 nan 8.310 nan 0.000 0.549 313 K N 0.681 121.190 120.400 0.182 0.000 2.358 313 K HA 0.258 4.580 4.320 0.003 0.000 0.200 313 K C -0.150 176.526 176.600 0.127 0.000 1.030 313 K CA -0.073 56.319 56.287 0.175 0.000 1.097 313 K CB 0.170 32.689 32.500 0.032 0.000 0.862 313 K HN 0.345 nan 8.250 nan 0.000 0.534 314 D N 1.269 121.722 120.400 0.088 0.000 2.339 314 D HA 0.009 4.650 4.640 0.003 0.000 0.217 314 D C 1.665 177.962 176.300 -0.004 0.000 1.050 314 D CA 0.023 54.047 54.000 0.038 0.000 0.856 314 D CB 0.243 41.055 40.800 0.021 0.000 0.922 314 D HN -0.116 nan 8.370 nan 0.000 0.518 315 V N 0.526 120.452 119.914 0.020 0.000 2.250 315 V HA -0.397 3.725 4.120 0.003 0.000 0.253 315 V C 2.500 178.459 176.094 -0.226 0.000 1.065 315 V CA 1.752 63.994 62.300 -0.097 0.000 1.039 315 V CB -0.637 31.101 31.823 -0.142 0.000 0.647 315 V HN 0.363 nan 8.190 nan 0.000 0.446 316 c N -0.704 117.848 118.600 -0.081 0.000 2.425 316 c HA -0.169 4.403 4.570 0.003 0.000 0.277 316 c C 2.790 176.854 174.090 -0.042 0.000 1.280 316 c CA 1.540 57.852 56.329 -0.029 0.000 1.744 316 c CB -0.978 41.572 42.510 0.066 0.000 1.989 316 c HN 0.642 nan 8.230 nan 0.000 0.491 317 K N 0.991 121.356 120.400 -0.059 0.000 2.031 317 K HA -0.103 4.219 4.320 0.003 0.000 0.205 317 K C 1.678 178.206 176.600 -0.120 0.000 1.049 317 K CA 1.545 57.794 56.287 -0.063 0.000 0.939 317 K CB -0.370 32.110 32.500 -0.032 0.000 0.717 317 K HN 0.597 nan 8.250 nan 0.000 0.438 318 N N -0.551 118.034 118.700 -0.192 0.000 2.166 318 N HA -0.208 4.533 4.740 0.003 0.000 0.186 318 N C 1.752 177.025 175.510 -0.395 0.000 1.019 318 N CA 1.106 54.010 53.050 -0.243 0.000 0.856 318 N CB -0.184 38.169 38.487 -0.224 0.000 0.993 318 N HN 0.210 nan 8.380 nan 0.000 0.426 319 Y N 1.830 121.639 120.300 -0.817 0.000 2.133 319 Y HA -0.075 4.476 4.550 0.003 0.000 0.287 319 Y C 2.343 178.117 175.900 -0.210 0.000 1.134 319 Y CA 1.359 59.078 58.100 -0.635 0.000 1.133 319 Y CB -0.675 37.440 38.460 -0.574 0.000 0.987 319 Y HN 0.000 nan 8.280 nan 0.000 0.502 320 A N 0.247 122.898 122.820 -0.282 0.000 2.019 320 A HA -0.170 4.151 4.320 0.003 0.000 0.219 320 A C 2.055 179.521 177.584 -0.197 0.000 1.164 320 A CA 1.652 53.512 52.037 -0.295 0.000 0.644 320 A CB -0.721 18.200 19.000 -0.132 0.000 0.805 320 A HN 0.666 nan 8.150 nan 0.000 0.449 321 E N -0.800 119.322 120.200 -0.131 0.000 2.118 321 E HA 0.025 4.376 4.350 0.003 0.000 0.195 321 E C 0.510 177.080 176.600 -0.051 0.000 0.992 321 E CA 0.940 57.300 56.400 -0.066 0.000 0.804 321 E CB -0.117 29.566 29.700 -0.028 0.000 0.741 321 E HN 0.571 nan 8.360 nan 0.000 0.458 322 A N 0.285 123.069 122.820 -0.060 0.000 2.599 322 A HA 0.187 4.509 4.320 0.003 0.000 0.300 322 A C 0.147 177.739 177.584 0.013 0.000 1.151 322 A CA -0.602 51.431 52.037 -0.008 0.000 0.883 322 A CB 0.584 19.625 19.000 0.069 0.000 1.480 322 A HN -0.049 nan 8.150 nan 0.000 0.401 323 K N 0.377 120.699 120.400 -0.130 0.000 2.063 323 K HA -0.156 4.166 4.320 0.003 0.000 0.208 323 K C 0.589 177.314 176.600 0.208 0.000 1.048 323 K CA 1.916 58.106 56.287 -0.163 0.000 0.928 323 K CB 0.088 32.337 32.500 -0.417 0.000 0.713 323 K HN 0.623 nan 8.250 nan 0.000 0.442 324 D N 0.306 120.805 120.400 0.164 0.000 2.224 324 D HA -0.070 4.572 4.640 0.003 0.000 0.205 324 D C 1.864 178.324 176.300 0.267 0.000 0.965 324 D CA 0.528 54.656 54.000 0.214 0.000 0.852 324 D CB 0.014 40.909 40.800 0.158 0.000 0.947 324 D HN -0.084 nan 8.370 nan 0.000 0.494 325 V N 0.429 120.503 119.914 0.266 0.000 2.379 325 V HA -0.186 3.936 4.120 0.003 0.000 0.245 325 V C 2.016 178.320 176.094 0.351 0.000 1.044 325 V CA 1.059 63.548 62.300 0.316 0.000 1.036 325 V CB -0.399 31.588 31.823 0.274 0.000 0.664 325 V HN 0.099 nan 8.190 nan 0.000 0.453 326 F N 0.073 120.173 119.950 0.250 0.000 2.163 326 F HA -0.076 4.453 4.527 0.003 0.000 0.297 326 F C 1.996 178.046 175.800 0.416 0.000 1.094 326 F CA 1.516 59.712 58.000 0.326 0.000 1.290 326 F CB -0.070 39.161 39.000 0.385 0.000 1.017 326 F HN 0.014 nan 8.300 nan 0.000 0.483 327 L N -0.720 120.789 121.223 0.478 0.000 2.217 327 L HA -0.057 4.285 4.340 0.003 0.000 0.211 327 L C 2.685 179.729 176.870 0.290 0.000 1.107 327 L CA 1.023 56.085 54.840 0.370 0.000 0.783 327 L CB -1.361 40.913 42.059 0.359 0.000 0.919 327 L HN 0.285 nan 8.230 nan 0.000 0.442 328 G N -0.149 108.819 108.800 0.280 0.000 2.404 328 G HA2 -0.234 3.727 3.960 0.003 0.000 0.215 328 G HA3 -0.234 3.727 3.960 0.003 0.000 0.215 328 G C 1.641 176.643 174.900 0.172 0.000 1.174 328 G CA 0.455 45.740 45.100 0.308 0.000 0.780 328 G HN 0.149 nan 8.290 nan 0.000 0.537 329 M N -0.372 119.137 119.600 -0.151 0.000 2.108 329 M HA 0.001 4.482 4.480 0.003 0.000 0.261 329 M C 2.353 178.593 176.300 -0.100 0.000 1.066 329 M CA 1.386 56.399 55.300 -0.478 0.000 1.107 329 M CB -0.472 31.871 32.600 -0.429 0.000 1.356 329 M HN 0.293 nan 8.290 nan 0.000 0.406 330 F N 1.142 120.938 119.950 -0.258 0.000 2.126 330 F HA -0.249 4.279 4.527 0.002 0.000 0.299 330 F C 1.994 177.579 175.800 -0.358 0.000 1.096 330 F CA 1.426 59.036 58.000 -0.649 0.000 1.255 330 F CB -0.229 38.330 39.000 -0.736 0.000 0.997 330 F HN -0.005 nan 8.300 nan 0.000 0.479 331 L N -0.228 120.947 121.223 -0.081 0.000 2.093 331 L HA -0.160 4.181 4.340 0.003 0.000 0.208 331 L C 2.219 179.025 176.870 -0.107 0.000 1.085 331 L CA 1.815 56.583 54.840 -0.120 0.000 0.755 331 L CB -1.407 40.694 42.059 0.069 0.000 0.904 331 L HN 0.421 nan 8.230 nan 0.000 0.435 332 Y N 0.150 120.385 120.300 -0.108 0.000 2.181 332 Y HA -0.199 4.352 4.550 0.003 0.000 0.288 332 Y C 2.300 178.119 175.900 -0.135 0.000 1.146 332 Y CA 1.975 60.049 58.100 -0.042 0.000 1.164 332 Y CB -0.101 38.433 38.460 0.124 0.000 0.982 332 Y HN 0.251 nan 8.280 nan 0.000 0.515 333 E N -0.744 119.211 120.200 -0.408 0.000 2.072 333 E HA -0.211 4.141 4.350 0.003 0.000 0.190 333 E C 2.077 178.378 176.600 -0.499 0.000 0.982 333 E CA 1.334 57.425 56.400 -0.515 0.000 0.803 333 E CB -0.804 28.704 29.700 -0.321 0.000 0.755 333 E HN 0.637 nan 8.360 nan 0.000 0.453 334 Y N 1.122 121.036 120.300 -0.643 0.000 2.184 334 Y HA -0.151 4.401 4.550 0.002 0.000 0.290 334 Y C 2.387 178.070 175.900 -0.362 0.000 1.129 334 Y CA 1.480 59.247 58.100 -0.556 0.000 1.144 334 Y CB -0.123 37.836 38.460 -0.835 0.000 0.995 334 Y HN 0.035 nan 8.280 nan 0.000 0.513 335 A N 0.875 123.589 122.820 -0.177 0.000 1.902 335 A HA -0.229 4.093 4.320 0.003 0.000 0.217 335 A C 2.151 179.591 177.584 -0.241 0.000 1.181 335 A CA 1.928 53.867 52.037 -0.165 0.000 0.623 335 A CB -0.710 18.194 19.000 -0.160 0.000 0.818 335 A HN 0.621 nan 8.150 nan 0.000 0.443 336 R N -0.698 119.601 120.500 -0.335 0.000 2.235 336 R HA 0.029 4.371 4.340 0.003 0.000 0.213 336 R C 1.598 177.687 176.300 -0.352 0.000 1.059 336 R CA 1.304 57.203 56.100 -0.336 0.000 0.997 336 R CB -0.271 29.777 30.300 -0.419 0.000 0.884 336 R HN 0.404 nan 8.270 nan 0.000 0.462 337 R N -0.156 120.082 120.500 -0.438 0.000 2.317 337 R HA 0.142 4.483 4.340 0.003 0.000 0.208 337 R C -0.032 175.754 176.300 -0.857 0.000 0.914 337 R CA 0.249 55.993 56.100 -0.594 0.000 1.060 337 R CB 0.362 30.255 30.300 -0.679 0.000 1.015 337 R HN 0.317 nan 8.270 nan 0.000 0.498 338 H N -0.219 118.593 119.070 -0.430 0.000 2.380 338 H HA 0.183 4.741 4.556 0.003 0.000 0.231 338 H C -2.125 172.988 175.328 -0.358 0.000 1.415 338 H CA -1.950 53.779 56.048 -0.533 0.000 1.433 338 H CB 1.471 30.694 29.762 -0.898 0.000 1.544 338 H HN -0.025 nan 8.280 nan 0.000 0.503 339 P HA -0.086 nan 4.420 nan 0.000 0.230 339 P C 1.148 178.397 177.300 -0.086 0.000 1.158 339 P CA 0.821 63.834 63.100 -0.145 0.000 0.769 339 P CB 0.337 31.947 31.700 -0.151 0.000 0.807 340 D N -2.662 117.694 120.400 -0.073 0.000 2.340 340 D HA -0.089 4.552 4.640 0.003 0.000 0.220 340 D C 0.131 176.568 176.300 0.228 0.000 1.039 340 D CA 0.226 54.246 54.000 0.034 0.000 0.866 340 D CB -0.524 40.300 40.800 0.041 0.000 0.913 340 D HN 0.102 nan 8.370 nan 0.000 0.523 341 Y N 1.694 121.979 120.300 -0.026 0.000 2.352 341 Y HA 0.341 4.892 4.550 0.003 0.000 0.326 341 Y C 1.154 177.007 175.900 -0.078 0.000 1.166 341 Y CA -2.552 55.509 58.100 -0.065 0.000 1.182 341 Y CB 1.286 39.686 38.460 -0.100 0.000 1.216 341 Y HN -0.126 nan 8.280 nan 0.000 0.474 342 S N 0.541 116.280 115.700 0.065 0.000 2.579 342 S HA 0.114 4.585 4.470 0.003 0.000 0.275 342 S C 1.148 175.740 174.600 -0.012 0.000 1.345 342 S CA -0.275 57.929 58.200 0.007 0.000 1.031 342 S CB 1.157 64.348 63.200 -0.014 0.000 0.892 342 S HN 0.665 nan 8.310 nan 0.000 0.529 343 V N 3.299 123.192 119.914 -0.035 0.000 2.407 343 V HA -0.157 3.965 4.120 0.003 0.000 0.248 343 V C 2.163 178.233 176.094 -0.040 0.000 1.055 343 V CA 2.380 64.636 62.300 -0.073 0.000 1.049 343 V CB -0.987 30.738 31.823 -0.163 0.000 0.662 343 V HN 0.945 nan 8.190 nan 0.000 0.455 344 V N -0.889 119.019 119.914 -0.010 0.000 2.490 344 V HA -0.192 3.930 4.120 0.003 0.000 0.250 344 V C 2.476 178.522 176.094 -0.080 0.000 1.061 344 V CA 2.274 64.556 62.300 -0.030 0.000 1.064 344 V CB -1.333 30.474 31.823 -0.026 0.000 0.670 344 V HN 0.563 nan 8.190 nan 0.000 0.461 345 L N -0.046 121.115 121.223 -0.104 0.000 2.056 345 L HA 0.026 4.367 4.340 0.003 0.000 0.207 345 L C 2.284 179.027 176.870 -0.211 0.000 1.078 345 L CA 1.765 56.497 54.840 -0.180 0.000 0.749 345 L CB -0.645 41.261 42.059 -0.255 0.000 0.901 345 L HN 0.265 nan 8.230 nan 0.000 0.433 346 L N -1.043 120.093 121.223 -0.144 0.000 2.046 346 L HA -0.229 4.113 4.340 0.003 0.000 0.208 346 L C 2.484 179.241 176.870 -0.188 0.000 1.077 346 L CA 1.385 56.121 54.840 -0.173 0.000 0.747 346 L CB -0.515 41.483 42.059 -0.101 0.000 0.896 346 L HN 0.296 nan 8.230 nan 0.000 0.432 347 L N -1.028 120.123 121.223 -0.120 0.000 2.141 347 L HA -0.180 4.161 4.340 0.003 0.000 0.209 347 L C 2.762 179.576 176.870 -0.093 0.000 1.094 347 L CA 1.064 55.857 54.840 -0.078 0.000 0.763 347 L CB -0.506 41.530 42.059 -0.039 0.000 0.908 347 L HN 0.188 nan 8.230 nan 0.000 0.437 348 R N -0.009 120.414 120.500 -0.129 0.000 2.096 348 R HA -0.102 4.239 4.340 0.003 0.000 0.235 348 R C 2.248 178.441 176.300 -0.179 0.000 1.127 348 R CA 1.124 57.146 56.100 -0.130 0.000 0.968 348 R CB -0.298 29.921 30.300 -0.135 0.000 0.861 348 R HN 0.374 nan 8.270 nan 0.000 0.440 349 L N -0.184 120.843 121.223 -0.326 0.000 2.044 349 L HA -0.071 4.271 4.340 0.003 0.000 0.205 349 L C 2.708 179.389 176.870 -0.315 0.000 1.075 349 L CA 1.115 55.598 54.840 -0.594 0.000 0.747 349 L CB -0.708 40.660 42.059 -1.151 0.000 0.903 349 L HN 0.183 nan 8.230 nan 0.000 0.435 350 A N 0.272 123.018 122.820 -0.124 0.000 1.940 350 A HA -0.226 4.096 4.320 0.003 0.000 0.219 350 A C 2.333 179.934 177.584 0.029 0.000 1.176 350 A CA 1.736 53.822 52.037 0.082 0.000 0.631 350 A CB -0.369 18.722 19.000 0.151 0.000 0.814 350 A HN 0.332 nan 8.150 nan 0.000 0.446 351 K N -1.187 119.214 120.400 0.002 0.000 2.155 351 K HA -0.051 4.270 4.320 0.003 0.000 0.203 351 K C 1.973 178.586 176.600 0.021 0.000 1.052 351 K CA 1.467 57.763 56.287 0.015 0.000 0.948 351 K CB -0.252 32.249 32.500 0.002 0.000 0.728 351 K HN 0.460 nan 8.250 nan 0.000 0.448 352 T N 0.473 115.051 114.554 0.040 0.000 2.821 352 T HA -0.161 4.191 4.350 0.003 0.000 0.267 352 T C 1.482 176.260 174.700 0.130 0.000 1.046 352 T CA 1.029 63.190 62.100 0.102 0.000 1.139 352 T CB -0.285 68.697 68.868 0.190 0.000 0.871 352 T HN 0.246 nan 8.240 nan 0.000 0.454 353 Y N 2.010 122.301 120.300 -0.014 0.000 2.133 353 Y HA -0.088 4.464 4.550 0.003 0.000 0.287 353 Y C 2.520 178.303 175.900 -0.194 0.000 1.134 353 Y CA 1.682 59.701 58.100 -0.136 0.000 1.133 353 Y CB -0.414 37.745 38.460 -0.500 0.000 0.987 353 Y HN 0.270 nan 8.280 nan 0.000 0.502 354 E N -0.741 119.332 120.200 -0.213 0.000 2.049 354 E HA -0.255 4.097 4.350 0.003 0.000 0.198 354 E C 1.959 178.453 176.600 -0.176 0.000 1.007 354 E CA 2.377 58.647 56.400 -0.217 0.000 0.809 354 E CB -0.327 29.366 29.700 -0.012 0.000 0.749 354 E HN 0.489 nan 8.360 nan 0.000 0.450 355 T N 0.045 114.549 114.554 -0.084 0.000 2.699 355 T HA -0.159 4.192 4.350 0.003 0.000 0.268 355 T C 1.857 176.508 174.700 -0.081 0.000 1.036 355 T CA 1.883 63.954 62.100 -0.049 0.000 1.147 355 T CB -0.484 68.377 68.868 -0.011 0.000 0.862 355 T HN 0.286 nan 8.240 nan 0.000 0.446 356 T N 2.068 116.547 114.554 -0.126 0.000 2.857 356 T HA 0.135 4.486 4.350 0.003 0.000 0.266 356 T C 1.951 176.539 174.700 -0.186 0.000 1.048 356 T CA 0.656 62.685 62.100 -0.119 0.000 1.139 356 T CB -0.254 68.566 68.868 -0.081 0.000 0.874 356 T HN 0.276 nan 8.240 nan 0.000 0.455 357 L N 0.653 121.641 121.223 -0.392 0.000 2.109 357 L HA -0.007 4.335 4.340 0.003 0.000 0.207 357 L C 2.849 179.607 176.870 -0.187 0.000 1.086 357 L CA 0.990 55.564 54.840 -0.442 0.000 0.760 357 L CB -0.517 40.965 42.059 -0.961 0.000 0.910 357 L HN 0.165 nan 8.230 nan 0.000 0.437 358 E N 0.730 120.865 120.200 -0.110 0.000 2.058 358 E HA -0.271 4.081 4.350 0.003 0.000 0.194 358 E C 2.070 178.680 176.600 0.017 0.000 0.997 358 E CA 1.413 57.828 56.400 0.026 0.000 0.801 358 E CB -0.067 29.657 29.700 0.041 0.000 0.746 358 E HN 0.429 nan 8.360 nan 0.000 0.450 359 K N 0.352 120.748 120.400 -0.007 0.000 2.031 359 K HA -0.081 4.240 4.320 0.003 0.000 0.205 359 K C 2.269 178.879 176.600 0.017 0.000 1.049 359 K CA 1.563 57.853 56.287 0.005 0.000 0.939 359 K CB -0.154 32.346 32.500 -0.001 0.000 0.717 359 K HN 0.069 nan 8.250 nan 0.000 0.438 360 c N 0.480 119.095 118.600 0.025 0.000 2.475 360 c HA 0.015 4.587 4.570 0.003 0.000 0.279 360 c C 2.624 176.766 174.090 0.088 0.000 1.322 360 c CA 0.180 56.550 56.329 0.068 0.000 1.734 360 c CB -0.705 41.898 42.510 0.156 0.000 2.005 360 c HN 0.656 nan 8.230 nan 0.000 0.495 361 c N 1.127 119.778 118.600 0.084 0.000 2.466 361 c HA 0.127 4.699 4.570 0.003 0.000 0.283 361 c C 2.570 176.699 174.090 0.064 0.000 1.472 361 c CA 0.963 57.347 56.329 0.092 0.000 1.765 361 c CB -1.881 40.684 42.510 0.091 0.000 1.724 361 c HN 0.715 nan 8.230 nan 0.000 0.560 362 A N -0.121 122.727 122.820 0.048 0.000 2.252 362 A HA 0.619 4.941 4.320 0.003 0.000 0.213 362 A C 1.260 178.858 177.584 0.024 0.000 1.188 362 A CA 0.678 52.735 52.037 0.033 0.000 0.863 362 A CB -0.169 18.849 19.000 0.029 0.000 0.893 362 A HN 0.462 nan 8.150 nan 0.000 0.495 363 A N -0.800 122.035 122.820 0.024 0.000 2.280 363 A HA 0.618 4.940 4.320 0.003 0.000 0.268 363 A C 1.593 179.182 177.584 0.009 0.000 1.111 363 A CA 0.273 52.317 52.037 0.011 0.000 0.814 363 A CB -0.019 18.983 19.000 0.004 0.000 1.093 363 A HN 1.010 nan 8.150 nan 0.000 0.498 364 A N -0.868 121.952 122.820 -0.000 0.000 1.929 364 A HA 0.100 4.422 4.320 0.003 0.000 0.216 364 A C 0.752 178.332 177.584 -0.007 0.000 1.176 364 A CA 1.989 54.025 52.037 -0.003 0.000 0.628 364 A CB -0.183 18.813 19.000 -0.006 0.000 0.816 364 A HN 0.737 nan 8.150 nan 0.000 0.444 365 D N -2.027 118.362 120.400 -0.018 0.000 2.378 365 D HA 0.378 5.019 4.640 0.003 0.000 0.265 365 D C -2.230 174.031 176.300 -0.066 0.000 1.229 365 D CA -1.971 52.011 54.000 -0.031 0.000 0.914 365 D CB 1.190 41.969 40.800 -0.035 0.000 1.140 365 D HN -0.049 nan 8.370 nan 0.000 0.516 366 P HA -0.170 nan 4.420 nan 0.000 0.215 366 P C 1.380 178.332 177.300 -0.580 0.000 1.153 366 P CA 0.881 63.925 63.100 -0.092 0.000 0.853 366 P CB 0.069 31.852 31.700 0.138 0.000 0.788 367 H N 0.235 118.939 119.070 -0.611 0.000 2.289 367 H HA -0.211 4.346 4.556 0.003 0.000 0.296 367 H C 1.991 176.912 175.328 -0.678 0.000 1.091 367 H CA 2.331 57.870 56.048 -0.848 0.000 1.274 367 H CB -0.169 29.409 29.762 -0.306 0.000 1.364 367 H HN 0.048 nan 8.280 nan 0.000 0.490 368 E N 0.477 120.528 120.200 -0.247 0.000 2.110 368 E HA -0.138 4.213 4.350 0.003 0.000 0.193 368 E C 2.652 179.117 176.600 -0.225 0.000 0.988 368 E CA 1.373 57.666 56.400 -0.178 0.000 0.804 368 E CB -1.004 28.649 29.700 -0.079 0.000 0.745 368 E HN 0.411 nan 8.360 nan 0.000 0.458 369 c N 0.423 118.876 118.600 -0.246 0.000 2.453 369 c HA -0.089 4.482 4.570 0.003 0.000 0.277 369 c C 2.419 176.447 174.090 -0.104 0.000 1.262 369 c CA 1.099 57.343 56.329 -0.140 0.000 1.718 369 c CB -1.373 41.091 42.510 -0.075 0.000 2.031 369 c HN 0.694 nan 8.230 nan 0.000 0.480 370 Y N 0.524 120.775 120.300 -0.081 0.000 2.468 370 Y HA 0.596 5.147 4.550 0.003 0.000 0.268 370 Y C 1.830 177.655 175.900 -0.125 0.000 1.177 370 Y CA 0.061 58.105 58.100 -0.094 0.000 1.265 370 Y CB -1.468 36.935 38.460 -0.095 0.000 1.103 370 Y HN 0.170 nan 8.280 nan 0.000 0.522 371 A N 2.204 124.917 122.820 -0.179 0.000 2.084 371 A HA -0.166 4.155 4.320 0.003 0.000 0.221 371 A C 1.794 179.336 177.584 -0.069 0.000 1.161 371 A CA 1.674 53.609 52.037 -0.168 0.000 0.653 371 A CB -0.475 18.392 19.000 -0.222 0.000 0.802 371 A HN 0.585 nan 8.150 nan 0.000 0.457 372 K N -0.286 120.095 120.400 -0.031 0.000 2.646 372 K HA 0.337 4.658 4.320 0.003 0.000 0.206 372 K C 0.624 177.214 176.600 -0.015 0.000 1.069 372 K CA 0.464 56.736 56.287 -0.025 0.000 1.067 372 K CB 0.044 32.530 32.500 -0.023 0.000 0.807 372 K HN 0.136 nan 8.250 nan 0.000 0.482 373 V N -0.277 119.644 119.914 0.012 0.000 2.287 373 V HA -0.242 3.880 4.120 0.003 0.000 0.248 373 V C 1.850 177.814 176.094 -0.217 0.000 1.053 373 V CA 1.460 63.754 62.300 -0.010 0.000 1.027 373 V CB -0.992 30.932 31.823 0.169 0.000 0.646 373 V HN 0.180 nan 8.190 nan 0.000 0.447 374 F N 1.222 120.897 119.950 -0.459 0.000 2.307 374 F HA -0.104 4.425 4.527 0.003 0.000 0.301 374 F C 2.072 177.625 175.800 -0.412 0.000 1.076 374 F CA 1.101 58.714 58.000 -0.645 0.000 1.383 374 F CB -1.122 37.784 39.000 -0.157 0.000 1.055 374 F HN 0.256 nan 8.300 nan 0.000 0.526 375 D N -0.151 120.218 120.400 -0.052 0.000 2.219 375 D HA -0.133 4.509 4.640 0.003 0.000 0.205 375 D C 2.037 178.319 176.300 -0.030 0.000 0.970 375 D CA 0.938 54.929 54.000 -0.014 0.000 0.851 375 D CB -0.265 40.536 40.800 0.002 0.000 0.943 375 D HN 0.358 nan 8.370 nan 0.000 0.488 376 E N -0.658 119.484 120.200 -0.097 0.000 2.268 376 E HA -0.105 4.247 4.350 0.003 0.000 0.195 376 E C 1.333 178.018 176.600 0.142 0.000 0.995 376 E CA 0.335 56.736 56.400 0.002 0.000 0.836 376 E CB -0.003 29.704 29.700 0.012 0.000 0.763 376 E HN 0.279 nan 8.360 nan 0.000 0.491 377 F N 1.468 121.420 119.950 0.004 0.000 2.259 377 F HA -0.042 4.486 4.527 0.003 0.000 0.298 377 F C 1.894 177.655 175.800 -0.064 0.000 1.088 377 F CA 0.702 58.662 58.000 -0.066 0.000 1.358 377 F CB -0.558 38.369 39.000 -0.121 0.000 1.040 377 F HN -0.090 nan 8.300 nan 0.000 0.505 378 K N 0.101 120.594 120.400 0.155 0.000 2.032 378 K HA -0.153 4.169 4.320 0.003 0.000 0.209 378 K C -0.387 176.232 176.600 0.033 0.000 1.048 378 K CA 1.645 57.981 56.287 0.082 0.000 0.927 378 K CB -1.673 30.870 32.500 0.072 0.000 0.712 378 K HN 0.197 nan 8.250 nan 0.000 0.441 379 P HA -0.145 nan 4.420 nan 0.000 0.216 379 P C 1.179 178.469 177.300 -0.016 0.000 1.150 379 P CA 1.192 64.298 63.100 0.009 0.000 0.837 379 P CB 0.025 31.735 31.700 0.016 0.000 0.786 380 L N -1.635 119.578 121.223 -0.016 0.000 2.156 380 L HA -0.086 4.256 4.340 0.003 0.000 0.208 380 L C 2.313 179.093 176.870 -0.151 0.000 1.095 380 L CA 0.956 55.754 54.840 -0.070 0.000 0.770 380 L CB -0.842 41.177 42.059 -0.067 0.000 0.914 380 L HN -0.142 nan 8.230 nan 0.000 0.439 381 V N -0.222 119.586 119.914 -0.176 0.000 2.453 381 V HA -0.223 3.899 4.120 0.003 0.000 0.247 381 V C 2.280 178.265 176.094 -0.181 0.000 1.048 381 V CA 1.606 63.732 62.300 -0.291 0.000 1.049 381 V CB -0.311 31.343 31.823 -0.281 0.000 0.672 381 V HN 0.425 nan 8.190 nan 0.000 0.457 382 E N -0.513 119.631 120.200 -0.093 0.000 2.152 382 E HA -0.179 4.172 4.350 0.003 0.000 0.192 382 E C 2.321 178.893 176.600 -0.047 0.000 0.983 382 E CA 0.670 57.039 56.400 -0.052 0.000 0.818 382 E CB -0.058 29.630 29.700 -0.020 0.000 0.758 382 E HN 0.509 nan 8.360 nan 0.000 0.467 383 E N 0.797 120.966 120.200 -0.052 0.000 2.038 383 E HA -0.157 4.194 4.350 0.003 0.000 0.195 383 E C -0.738 175.840 176.600 -0.037 0.000 1.000 383 E CA 1.440 57.818 56.400 -0.037 0.000 0.803 383 E CB -0.799 28.878 29.700 -0.038 0.000 0.750 383 E HN 0.191 nan 8.360 nan 0.000 0.448 384 P HA -0.083 nan 4.420 nan 0.000 0.217 384 P C 1.345 178.625 177.300 -0.033 0.000 1.151 384 P CA 1.326 64.397 63.100 -0.050 0.000 0.828 384 P CB -0.125 31.521 31.700 -0.089 0.000 0.788 385 Q N -0.378 119.395 119.800 -0.044 0.000 2.050 385 Q HA -0.175 4.167 4.340 0.003 0.000 0.202 385 Q C 2.011 178.011 176.000 0.001 0.000 0.980 385 Q CA 1.674 57.466 55.803 -0.019 0.000 0.840 385 Q CB -0.663 28.063 28.738 -0.020 0.000 0.898 385 Q HN 0.436 nan 8.270 nan 0.000 0.424 386 N N 0.428 119.128 118.700 0.000 0.000 2.120 386 N HA -0.159 4.582 4.740 0.003 0.000 0.188 386 N C 1.820 177.344 175.510 0.023 0.000 1.024 386 N CA 0.678 53.736 53.050 0.012 0.000 0.852 386 N CB -0.114 38.378 38.487 0.009 0.000 1.003 386 N HN 0.078 nan 8.380 nan 0.000 0.424 387 L N 1.467 122.703 121.223 0.022 0.000 2.013 387 L HA -0.157 4.184 4.340 0.003 0.000 0.212 387 L C 1.860 178.763 176.870 0.054 0.000 1.073 387 L CA 1.591 56.455 54.840 0.040 0.000 0.753 387 L CB -0.292 41.788 42.059 0.036 0.000 0.890 387 L HN 0.194 nan 8.230 nan 0.000 0.432 388 I N -0.801 119.794 120.570 0.042 0.000 2.394 388 I HA -0.266 3.905 4.170 0.003 0.000 0.251 388 I C 2.533 178.676 176.117 0.043 0.000 1.136 388 I CA 1.315 62.643 61.300 0.046 0.000 1.425 388 I CB -0.443 37.577 38.000 0.032 0.000 1.079 388 I HN 0.294 nan 8.210 nan 0.000 0.425 389 K N 0.983 121.405 120.400 0.036 0.000 2.026 389 K HA -0.257 4.065 4.320 0.003 0.000 0.208 389 K C 2.275 178.900 176.600 0.042 0.000 1.048 389 K CA 1.565 57.873 56.287 0.034 0.000 0.929 389 K CB -0.082 32.434 32.500 0.028 0.000 0.713 389 K HN 0.294 nan 8.250 nan 0.000 0.439 390 Q N 0.246 120.076 119.800 0.051 0.000 2.049 390 Q HA -0.134 4.207 4.340 0.003 0.000 0.198 390 Q C 1.754 177.808 176.000 0.090 0.000 0.971 390 Q CA 1.290 57.131 55.803 0.062 0.000 0.833 390 Q CB -0.027 28.748 28.738 0.062 0.000 0.896 390 Q HN 0.396 nan 8.270 nan 0.000 0.434 391 N N -0.038 118.733 118.700 0.119 0.000 2.223 391 N HA -0.134 4.607 4.740 0.003 0.000 0.185 391 N C 1.845 177.397 175.510 0.070 0.000 1.016 391 N CA 1.268 54.435 53.050 0.194 0.000 0.863 391 N CB -0.126 38.525 38.487 0.273 0.000 0.983 391 N HN 0.343 nan 8.380 nan 0.000 0.429 392 c N 1.111 119.730 118.600 0.031 0.000 2.457 392 c HA -0.002 4.570 4.570 0.003 0.000 0.278 392 c C 2.523 176.637 174.090 0.040 0.000 1.309 392 c CA 0.206 56.539 56.329 0.008 0.000 1.735 392 c CB -0.753 41.767 42.510 0.016 0.000 1.992 392 c HN 0.482 nan 8.230 nan 0.000 0.493 393 E N 0.491 120.710 120.200 0.033 0.000 2.023 393 E HA -0.267 4.084 4.350 0.003 0.000 0.196 393 E C 2.006 178.609 176.600 0.004 0.000 1.003 393 E CA 1.273 57.685 56.400 0.020 0.000 0.809 393 E CB -0.354 29.363 29.700 0.028 0.000 0.755 393 E HN 0.478 nan 8.360 nan 0.000 0.449 394 L N 0.684 121.928 121.223 0.036 0.000 2.013 394 L HA -0.213 4.128 4.340 0.003 0.000 0.212 394 L C 2.238 179.079 176.870 -0.049 0.000 1.073 394 L CA 1.638 56.513 54.840 0.059 0.000 0.753 394 L CB -0.541 41.639 42.059 0.202 0.000 0.890 394 L HN 0.137 nan 8.230 nan 0.000 0.432 395 F N 0.676 120.355 119.950 -0.451 0.000 2.095 395 F HA -0.241 4.288 4.527 0.004 0.000 0.298 395 F C 2.290 177.904 175.800 -0.310 0.000 1.104 395 F CA 2.142 59.692 58.000 -0.751 0.000 1.232 395 F CB -0.439 37.941 39.000 -1.034 0.000 0.987 395 F HN 0.242 nan 8.300 nan 0.000 0.475 396 E N -0.265 119.719 120.200 -0.360 0.000 2.268 396 E HA -0.237 4.115 4.350 0.003 0.000 0.195 396 E C 1.979 178.410 176.600 -0.281 0.000 0.995 396 E CA 1.287 57.462 56.400 -0.375 0.000 0.836 396 E CB -0.239 29.390 29.700 -0.119 0.000 0.763 396 E HN 0.735 nan 8.360 nan 0.000 0.491 397 Q N -0.507 119.180 119.800 -0.188 0.000 2.391 397 Q HA 0.030 4.371 4.340 0.003 0.000 0.211 397 Q C 1.640 177.577 176.000 -0.105 0.000 0.908 397 Q CA 0.225 55.959 55.803 -0.115 0.000 0.920 397 Q CB 0.211 28.917 28.738 -0.052 0.000 1.056 397 Q HN 0.101 nan 8.270 nan 0.000 0.523 398 L N 0.557 121.705 121.223 -0.126 0.000 2.253 398 L HA 0.305 4.647 4.340 0.003 0.000 0.205 398 L C 0.992 177.805 176.870 -0.096 0.000 1.078 398 L CA 1.711 56.519 54.840 -0.054 0.000 0.805 398 L CB -0.465 41.633 42.059 0.065 0.000 0.963 398 L HN 0.426 nan 8.230 nan 0.000 0.459 399 G N -0.278 108.350 108.800 -0.287 0.000 2.787 399 G HA2 -0.295 3.666 3.960 0.003 0.000 0.685 399 G HA3 -0.295 3.666 3.960 0.003 0.000 0.685 399 G C 0.625 175.503 174.900 -0.037 0.000 1.437 399 G CA 0.237 45.171 45.100 -0.278 0.000 0.872 399 G HN 0.287 nan 8.290 nan 0.000 0.566 400 E N -0.312 119.959 120.200 0.117 0.000 2.038 400 E HA -0.240 4.111 4.350 0.003 0.000 0.195 400 E C 2.075 178.888 176.600 0.356 0.000 1.000 400 E CA 2.061 58.690 56.400 0.383 0.000 0.803 400 E CB -0.227 29.693 29.700 0.366 0.000 0.750 400 E HN 0.756 nan 8.360 nan 0.000 0.448 401 Y N 1.511 121.904 120.300 0.155 0.000 2.114 401 Y HA -0.217 4.334 4.550 0.001 0.000 0.282 401 Y C 1.876 177.854 175.900 0.130 0.000 1.165 401 Y CA 2.081 60.256 58.100 0.124 0.000 1.148 401 Y CB -0.132 38.382 38.460 0.089 0.000 0.972 401 Y HN -0.058 nan 8.280 nan 0.000 0.504 402 K N -1.177 119.177 120.400 -0.077 0.000 2.217 402 K HA -0.133 4.189 4.320 0.003 0.000 0.202 402 K C 1.999 178.617 176.600 0.030 0.000 1.051 402 K CA 1.058 57.251 56.287 -0.157 0.000 0.952 402 K CB -0.467 32.002 32.500 -0.052 0.000 0.736 402 K HN 0.308 nan 8.250 nan 0.000 0.453 403 F N 2.838 122.789 119.950 0.001 0.000 2.102 403 F HA -0.202 4.326 4.527 0.001 0.000 0.298 403 F C 2.164 177.989 175.800 0.041 0.000 1.105 403 F CA 1.567 59.611 58.000 0.073 0.000 1.239 403 F CB -0.307 38.829 39.000 0.228 0.000 0.991 403 F HN 0.003 nan 8.300 nan 0.000 0.474 404 Q N -0.081 119.743 119.800 0.040 0.000 2.112 404 Q HA -0.252 4.090 4.340 0.003 0.000 0.206 404 Q C 1.920 177.839 176.000 -0.134 0.000 0.987 404 Q CA 1.794 57.549 55.803 -0.080 0.000 0.858 404 Q CB -0.339 28.428 28.738 0.047 0.000 0.905 404 Q HN 0.411 nan 8.270 nan 0.000 0.420 405 N N 0.283 118.887 118.700 -0.160 0.000 2.142 405 N HA -0.113 4.629 4.740 0.003 0.000 0.186 405 N C 1.557 177.002 175.510 -0.109 0.000 1.023 405 N CA 1.320 54.272 53.050 -0.163 0.000 0.852 405 N CB -0.439 37.896 38.487 -0.253 0.000 0.998 405 N HN 0.254 nan 8.380 nan 0.000 0.424 406 A N 1.106 123.866 122.820 -0.101 0.000 1.908 406 A HA -0.075 4.246 4.320 0.003 0.000 0.218 406 A C 2.302 179.827 177.584 -0.098 0.000 1.181 406 A CA 1.018 53.011 52.037 -0.073 0.000 0.627 406 A CB -0.731 18.254 19.000 -0.024 0.000 0.818 406 A HN 0.230 nan 8.150 nan 0.000 0.445 407 L N -1.354 119.754 121.223 -0.192 0.000 2.093 407 L HA -0.124 4.218 4.340 0.003 0.000 0.208 407 L C 2.538 179.401 176.870 -0.012 0.000 1.085 407 L CA 0.923 55.682 54.840 -0.135 0.000 0.755 407 L CB -0.538 41.337 42.059 -0.307 0.000 0.904 407 L HN 0.418 nan 8.230 nan 0.000 0.435 408 L N -0.330 120.855 121.223 -0.064 0.000 2.042 408 L HA -0.191 4.151 4.340 0.003 0.000 0.210 408 L C 2.403 179.280 176.870 0.011 0.000 1.076 408 L CA 1.601 56.426 54.840 -0.026 0.000 0.749 408 L CB -0.295 41.736 42.059 -0.046 0.000 0.893 408 L HN -0.072 nan 8.230 nan 0.000 0.432 409 V N -0.498 119.412 119.914 -0.006 0.000 2.295 409 V HA -0.288 3.833 4.120 0.003 0.000 0.246 409 V C 2.690 178.785 176.094 0.002 0.000 1.049 409 V CA 1.980 64.279 62.300 -0.002 0.000 1.024 409 V CB -0.708 31.108 31.823 -0.011 0.000 0.648 409 V HN 0.429 nan 8.190 nan 0.000 0.447 410 R N -1.176 119.331 120.500 0.012 0.000 2.080 410 R HA -0.196 4.146 4.340 0.003 0.000 0.236 410 R C 2.335 178.590 176.300 -0.074 0.000 1.137 410 R CA 2.296 58.382 56.100 -0.024 0.000 0.943 410 R CB -0.455 29.845 30.300 0.000 0.000 0.846 410 R HN 0.546 nan 8.270 nan 0.000 0.431 411 Y N -0.085 120.166 120.300 -0.081 0.000 2.314 411 Y HA -0.135 4.416 4.550 0.002 0.000 0.293 411 Y C 2.609 178.459 175.900 -0.083 0.000 1.129 411 Y CA 1.400 59.448 58.100 -0.085 0.000 1.201 411 Y CB -0.019 38.370 38.460 -0.118 0.000 0.999 411 Y HN 0.081 nan 8.280 nan 0.000 0.541 412 T N -0.214 114.366 114.554 0.044 0.000 2.788 412 T HA -0.164 4.187 4.350 0.003 0.000 0.268 412 T C 1.697 176.343 174.700 -0.090 0.000 1.044 412 T CA 1.437 63.522 62.100 -0.025 0.000 1.139 412 T CB -0.140 68.720 68.868 -0.013 0.000 0.867 412 T HN 0.275 nan 8.240 nan 0.000 0.454 413 K N 0.917 121.271 120.400 -0.077 0.000 2.097 413 K HA 0.007 4.329 4.320 0.003 0.000 0.205 413 K C 2.393 178.920 176.600 -0.121 0.000 1.050 413 K CA 0.958 57.187 56.287 -0.096 0.000 0.938 413 K CB 0.005 32.466 32.500 -0.066 0.000 0.718 413 K HN 0.274 nan 8.250 nan 0.000 0.442 414 K N 0.487 120.803 120.400 -0.140 0.000 1.984 414 K HA -0.077 4.245 4.320 0.003 0.000 0.209 414 K C 0.945 177.484 176.600 -0.103 0.000 1.046 414 K CA 1.439 57.641 56.287 -0.143 0.000 0.934 414 K CB 0.138 32.499 32.500 -0.232 0.000 0.717 414 K HN 0.068 nan 8.250 nan 0.000 0.438 415 V N -1.389 118.471 119.914 -0.090 0.000 2.320 415 V HA 0.251 4.372 4.120 0.003 0.000 0.257 415 V C -2.605 173.414 176.094 -0.125 0.000 0.996 415 V CA -1.532 60.725 62.300 -0.071 0.000 0.928 415 V CB 1.031 32.858 31.823 0.006 0.000 1.169 415 V HN -0.036 nan 8.190 nan 0.000 0.475 416 P HA -0.014 nan 4.420 nan 0.000 0.230 416 P C 1.123 178.255 177.300 -0.281 0.000 1.158 416 P CA 0.999 63.830 63.100 -0.449 0.000 0.769 416 P CB 0.325 31.297 31.700 -1.213 0.000 0.807 417 Q N -0.933 118.798 119.800 -0.115 0.000 2.331 417 Q HA 0.041 4.382 4.340 0.003 0.000 0.203 417 Q C 0.669 176.704 176.000 0.060 0.000 0.944 417 Q CA 0.274 56.105 55.803 0.047 0.000 0.892 417 Q CB -0.675 28.126 28.738 0.105 0.000 0.983 417 Q HN 0.076 nan 8.270 nan 0.000 0.482 418 V N 2.254 122.189 119.914 0.035 0.000 2.763 418 V HA -0.016 4.105 4.120 0.003 0.000 0.306 418 V C 0.654 176.771 176.094 0.038 0.000 1.059 418 V CA -0.114 62.221 62.300 0.058 0.000 1.138 418 V CB 0.697 32.540 31.823 0.032 0.000 0.940 418 V HN 0.385 nan 8.190 nan 0.000 0.489 419 S N 3.188 118.914 115.700 0.043 0.000 2.573 419 S HA 0.021 4.493 4.470 0.003 0.000 0.277 419 S C 1.185 175.788 174.600 0.006 0.000 1.346 419 S CA 0.221 58.434 58.200 0.023 0.000 1.034 419 S CB 0.867 64.076 63.200 0.015 0.000 0.879 419 S HN 0.769 nan 8.310 nan 0.000 0.528 420 T N 3.315 117.868 114.554 -0.001 0.000 2.708 420 T HA 0.006 4.358 4.350 0.003 0.000 0.266 420 T C -0.909 173.781 174.700 -0.017 0.000 1.037 420 T CA 1.646 63.740 62.100 -0.010 0.000 1.146 420 T CB -1.460 67.397 68.868 -0.019 0.000 0.865 420 T HN 0.596 nan 8.240 nan 0.000 0.435 421 P HA -0.039 nan 4.420 nan 0.000 0.215 421 P C 1.629 178.915 177.300 -0.023 0.000 1.153 421 P CA 1.220 64.307 63.100 -0.022 0.000 0.853 421 P CB -0.282 31.404 31.700 -0.022 0.000 0.788 422 T N -0.252 114.290 114.554 -0.019 0.000 2.720 422 T HA -0.119 4.233 4.350 0.003 0.000 0.268 422 T C 1.752 176.426 174.700 -0.043 0.000 1.037 422 T CA 1.108 63.193 62.100 -0.025 0.000 1.144 422 T CB -0.916 67.949 68.868 -0.006 0.000 0.864 422 T HN 0.051 nan 8.240 nan 0.000 0.444 423 L N 0.476 121.678 121.223 -0.035 0.000 2.093 423 L HA -0.067 4.274 4.340 0.003 0.000 0.208 423 L C 2.599 179.431 176.870 -0.062 0.000 1.085 423 L CA 0.770 55.581 54.840 -0.048 0.000 0.755 423 L CB -0.439 41.607 42.059 -0.022 0.000 0.904 423 L HN 0.155 nan 8.230 nan 0.000 0.435 424 V N -0.733 119.156 119.914 -0.042 0.000 2.307 424 V HA -0.230 3.891 4.120 0.003 0.000 0.245 424 V C 2.530 178.599 176.094 -0.042 0.000 1.045 424 V CA 1.555 63.835 62.300 -0.034 0.000 1.024 424 V CB -0.393 31.421 31.823 -0.015 0.000 0.651 424 V HN 0.406 nan 8.190 nan 0.000 0.449 425 E N 0.140 120.314 120.200 -0.042 0.000 2.058 425 E HA -0.184 4.167 4.350 0.003 0.000 0.194 425 E C 2.278 178.832 176.600 -0.077 0.000 0.997 425 E CA 1.574 57.949 56.400 -0.043 0.000 0.801 425 E CB -0.236 29.442 29.700 -0.037 0.000 0.746 425 E HN 0.435 nan 8.360 nan 0.000 0.450 426 V N 0.754 120.597 119.914 -0.118 0.000 2.295 426 V HA -0.228 3.893 4.120 0.003 0.000 0.246 426 V C 2.477 178.423 176.094 -0.246 0.000 1.049 426 V CA 1.821 64.005 62.300 -0.193 0.000 1.024 426 V CB -0.512 31.168 31.823 -0.239 0.000 0.648 426 V HN 0.178 nan 8.190 nan 0.000 0.447 427 S N -0.389 115.169 115.700 -0.238 0.000 2.368 427 S HA -0.204 4.268 4.470 0.003 0.000 0.225 427 S C 2.066 176.571 174.600 -0.158 0.000 1.030 427 S CA 1.563 59.609 58.200 -0.256 0.000 0.999 427 S CB -0.308 62.784 63.200 -0.180 0.000 0.844 427 S HN 0.556 nan 8.310 nan 0.000 0.459 428 R N 1.436 121.889 120.500 -0.079 0.000 2.091 428 R HA -0.022 4.320 4.340 0.003 0.000 0.238 428 R C 1.903 178.210 176.300 0.012 0.000 1.136 428 R CA 1.450 57.545 56.100 -0.008 0.000 0.959 428 R CB -0.468 29.847 30.300 0.024 0.000 0.856 428 R HN 0.321 nan 8.270 nan 0.000 0.437 429 N N 0.867 119.558 118.700 -0.016 0.000 2.244 429 N HA -0.086 4.656 4.740 0.003 0.000 0.183 429 N C 1.855 177.407 175.510 0.071 0.000 1.016 429 N CA 0.991 54.063 53.050 0.036 0.000 0.866 429 N CB -0.142 38.336 38.487 -0.016 0.000 0.980 429 N HN 0.194 nan 8.380 nan 0.000 0.430 430 L N -0.097 121.086 121.223 -0.066 0.000 2.093 430 L HA -0.025 4.317 4.340 0.003 0.000 0.208 430 L C 2.316 179.218 176.870 0.055 0.000 1.085 430 L CA 1.177 55.979 54.840 -0.062 0.000 0.755 430 L CB -0.686 41.213 42.059 -0.268 0.000 0.904 430 L HN 0.193 nan 8.230 nan 0.000 0.435 431 G N -0.122 108.684 108.800 0.010 0.000 2.443 431 G HA2 -0.192 3.769 3.960 0.003 0.000 0.219 431 G HA3 -0.192 3.769 3.960 0.003 0.000 0.219 431 G C 1.542 176.596 174.900 0.256 0.000 1.131 431 G CA 0.170 45.343 45.100 0.122 0.000 0.775 431 G HN 0.320 nan 8.290 nan 0.000 0.547 432 K N 0.240 120.736 120.400 0.161 0.000 2.519 432 K HA 0.067 4.388 4.320 0.003 0.000 0.196 432 K C 2.171 178.716 176.600 -0.093 0.000 1.041 432 K CA 0.181 56.506 56.287 0.062 0.000 0.954 432 K CB 0.026 32.564 32.500 0.064 0.000 0.774 432 K HN 0.225 nan 8.250 nan 0.000 0.480 433 V N 1.023 120.944 119.914 0.012 0.000 2.515 433 V HA -0.150 3.972 4.120 0.003 0.000 0.250 433 V C 2.039 177.966 176.094 -0.279 0.000 1.058 433 V CA 2.156 64.396 62.300 -0.100 0.000 1.064 433 V CB -0.447 31.476 31.823 0.167 0.000 0.675 433 V HN 0.461 nan 8.190 nan 0.000 0.461 434 G N -1.245 107.276 108.800 -0.465 0.000 2.433 434 G HA2 -0.313 3.649 3.960 0.003 0.000 0.216 434 G HA3 -0.313 3.649 3.960 0.003 0.000 0.216 434 G C 1.907 176.028 174.900 -1.298 0.000 1.186 434 G CA 1.187 45.464 45.100 -1.372 0.000 0.779 434 G HN 0.527 nan 8.290 nan 0.000 0.543 435 S N 0.018 115.237 115.700 -0.801 0.000 2.382 435 S HA -0.062 4.409 4.470 0.003 0.000 0.228 435 S C 2.322 176.793 174.600 -0.216 0.000 1.027 435 S CA 1.779 59.824 58.200 -0.259 0.000 0.991 435 S CB -0.221 62.966 63.200 -0.021 0.000 0.823 435 S HN 0.431 nan 8.310 nan 0.000 0.469 436 K N -0.700 119.544 120.400 -0.259 0.000 2.167 436 K HA 0.084 4.406 4.320 0.003 0.000 0.203 436 K C 1.835 178.356 176.600 -0.132 0.000 1.052 436 K CA 1.258 57.421 56.287 -0.206 0.000 0.956 436 K CB -0.042 32.267 32.500 -0.319 0.000 0.735 436 K HN 0.415 nan 8.250 nan 0.000 0.451 437 c N -1.281 117.233 118.600 -0.143 0.000 3.123 437 c HA 0.135 4.706 4.570 0.003 0.000 0.399 437 c C 2.363 176.451 174.090 -0.004 0.000 1.320 437 c CA -0.605 55.739 56.329 0.026 0.000 1.949 437 c CB -0.279 42.233 42.510 0.003 0.000 2.692 437 c HN 0.518 nan 8.230 nan 0.000 0.623 438 c N 2.472 120.996 118.600 -0.127 0.000 2.437 438 c HA -0.080 4.491 4.570 0.003 0.000 0.283 438 c C 2.626 176.700 174.090 -0.027 0.000 1.424 438 c CA 1.206 57.496 56.329 -0.064 0.000 1.782 438 c CB -1.456 41.009 42.510 -0.075 0.000 1.833 438 c HN 0.752 nan 8.230 nan 0.000 0.532 439 K N 0.048 120.389 120.400 -0.098 0.000 2.211 439 K HA -0.057 4.265 4.320 0.003 0.000 0.203 439 K C 0.712 177.227 176.600 -0.141 0.000 1.050 439 K CA 0.913 57.120 56.287 -0.134 0.000 0.945 439 K CB -0.343 32.028 32.500 -0.214 0.000 0.732 439 K HN 0.536 nan 8.250 nan 0.000 0.451 440 H N 2.058 121.117 119.070 -0.017 0.000 2.679 440 H HA 0.162 4.720 4.556 0.003 0.000 0.369 440 H C -2.067 173.257 175.328 -0.007 0.000 1.178 440 H CA -1.988 54.052 56.048 -0.013 0.000 1.419 440 H CB 0.153 29.903 29.762 -0.020 0.000 1.458 440 H HN 0.044 nan 8.280 nan 0.000 0.605 441 P HA -0.000 nan 4.420 nan 0.000 0.271 441 P C 0.576 177.915 177.300 0.065 0.000 1.233 441 P CA -0.047 63.097 63.100 0.074 0.000 0.789 441 P CB 0.820 32.553 31.700 0.055 0.000 0.951 442 E N 0.703 120.930 120.200 0.044 0.000 2.110 442 E HA -0.165 4.187 4.350 0.003 0.000 0.193 442 E C 1.591 178.212 176.600 0.035 0.000 0.988 442 E CA 1.473 57.897 56.400 0.039 0.000 0.804 442 E CB -0.445 29.275 29.700 0.033 0.000 0.745 442 E HN 0.460 nan 8.360 nan 0.000 0.458 443 A N 0.507 123.344 122.820 0.028 0.000 2.261 443 A HA -0.021 4.300 4.320 0.003 0.000 0.208 443 A C 1.657 179.240 177.584 -0.001 0.000 1.223 443 A CA 0.625 52.674 52.037 0.021 0.000 0.833 443 A CB -0.057 18.948 19.000 0.009 0.000 0.830 443 A HN 0.016 nan 8.150 nan 0.000 0.483 444 K N -1.573 118.821 120.400 -0.010 0.000 2.558 444 K HA 0.231 4.553 4.320 0.003 0.000 0.215 444 K C 1.663 178.208 176.600 -0.091 0.000 1.298 444 K CA -0.144 56.097 56.287 -0.077 0.000 1.008 444 K CB 0.321 32.761 32.500 -0.100 0.000 1.073 444 K HN 0.315 nan 8.250 nan 0.000 0.606 445 R N 0.174 120.669 120.500 -0.008 0.000 2.119 445 R HA 0.072 4.413 4.340 0.003 0.000 0.222 445 R C 2.124 178.427 176.300 0.005 0.000 1.088 445 R CA 1.123 57.232 56.100 0.016 0.000 0.984 445 R CB 0.055 30.380 30.300 0.040 0.000 0.884 445 R HN 0.216 nan 8.270 nan 0.000 0.447 446 M N 0.933 120.537 119.600 0.006 0.000 2.160 446 M HA -0.015 4.467 4.480 0.003 0.000 0.264 446 M C -1.044 175.259 176.300 0.005 0.000 1.073 446 M CA 1.335 56.641 55.300 0.009 0.000 1.142 446 M CB -0.526 32.079 32.600 0.009 0.000 1.358 446 M HN -0.113 nan 8.290 nan 0.000 0.422 447 P HA -0.161 nan 4.420 nan 0.000 0.215 447 P C 1.797 179.094 177.300 -0.004 0.000 1.157 447 P CA 1.366 64.459 63.100 -0.011 0.000 0.868 447 P CB -0.450 31.226 31.700 -0.041 0.000 0.788 448 c N -0.322 118.257 118.600 -0.035 0.000 2.413 448 c HA -0.115 4.457 4.570 0.003 0.000 0.277 448 c C 2.843 176.962 174.090 0.048 0.000 1.228 448 c CA 1.892 58.209 56.329 -0.019 0.000 1.731 448 c CB -1.672 40.800 42.510 -0.064 0.000 2.042 448 c HN 0.222 nan 8.230 nan 0.000 0.468 449 A N -0.684 122.164 122.820 0.047 0.000 1.854 449 A HA -0.127 4.194 4.320 0.003 0.000 0.214 449 A C 2.224 179.874 177.584 0.109 0.000 1.192 449 A CA 1.694 53.781 52.037 0.084 0.000 0.611 449 A CB -0.874 18.159 19.000 0.055 0.000 0.832 449 A HN 0.769 nan 8.150 nan 0.000 0.442 450 E N -0.467 119.770 120.200 0.061 0.000 2.107 450 E HA -0.157 4.194 4.350 0.003 0.000 0.191 450 E C 1.086 177.711 176.600 0.041 0.000 0.982 450 E CA 1.005 57.430 56.400 0.042 0.000 0.809 450 E CB -0.031 29.674 29.700 0.008 0.000 0.756 450 E HN 0.510 nan 8.360 nan 0.000 0.459 451 D N -0.262 120.173 120.400 0.057 0.000 2.183 451 D HA -0.155 4.487 4.640 0.003 0.000 0.203 451 D C 1.631 177.976 176.300 0.076 0.000 0.969 451 D CA 0.653 54.691 54.000 0.063 0.000 0.842 451 D CB -0.261 40.588 40.800 0.081 0.000 0.957 451 D HN 0.260 nan 8.370 nan 0.000 0.484 452 Y N 1.722 122.018 120.300 -0.006 0.000 2.181 452 Y HA -0.135 4.417 4.550 0.002 0.000 0.288 452 Y C 2.157 178.041 175.900 -0.028 0.000 1.146 452 Y CA 1.200 59.292 58.100 -0.014 0.000 1.164 452 Y CB -0.426 38.028 38.460 -0.010 0.000 0.982 452 Y HN -0.121 nan 8.280 nan 0.000 0.515 453 L N -0.863 120.309 121.223 -0.086 0.000 2.083 453 L HA -0.247 4.095 4.340 0.003 0.000 0.209 453 L C 2.503 179.259 176.870 -0.190 0.000 1.083 453 L CA 1.511 56.246 54.840 -0.176 0.000 0.752 453 L CB -0.724 41.319 42.059 -0.027 0.000 0.899 453 L HN 0.156 nan 8.230 nan 0.000 0.433 454 S N -0.493 115.138 115.700 -0.115 0.000 2.382 454 S HA -0.148 4.323 4.470 0.003 0.000 0.228 454 S C 2.036 176.542 174.600 -0.156 0.000 1.027 454 S CA 1.228 59.367 58.200 -0.103 0.000 0.991 454 S CB -0.212 62.951 63.200 -0.062 0.000 0.823 454 S HN 0.180 nan 8.310 nan 0.000 0.469 455 V N 1.467 121.259 119.914 -0.202 0.000 2.295 455 V HA -0.134 3.988 4.120 0.003 0.000 0.246 455 V C 2.301 178.233 176.094 -0.270 0.000 1.049 455 V CA 1.469 63.635 62.300 -0.222 0.000 1.024 455 V CB -0.790 30.912 31.823 -0.203 0.000 0.648 455 V HN 0.356 nan 8.190 nan 0.000 0.447 456 V N -0.344 119.325 119.914 -0.407 0.000 2.490 456 V HA -0.219 3.902 4.120 0.003 0.000 0.250 456 V C 2.258 178.186 176.094 -0.277 0.000 1.061 456 V CA 1.686 63.766 62.300 -0.367 0.000 1.064 456 V CB -0.555 30.977 31.823 -0.485 0.000 0.670 456 V HN 0.437 nan 8.190 nan 0.000 0.461 457 L N 0.183 121.255 121.223 -0.252 0.000 2.156 457 L HA -0.123 4.218 4.340 0.003 0.000 0.208 457 L C 2.438 179.230 176.870 -0.130 0.000 1.095 457 L CA 1.586 56.290 54.840 -0.227 0.000 0.770 457 L CB -0.631 41.327 42.059 -0.168 0.000 0.914 457 L HN 0.421 nan 8.230 nan 0.000 0.439 458 N N 0.172 118.808 118.700 -0.107 0.000 2.104 458 N HA -0.248 4.493 4.740 0.003 0.000 0.190 458 N C 1.868 177.332 175.510 -0.077 0.000 1.024 458 N CA 1.501 54.509 53.050 -0.069 0.000 0.853 458 N CB 0.033 38.465 38.487 -0.093 0.000 1.008 458 N HN 0.282 nan 8.380 nan 0.000 0.424 459 Q N -0.584 119.149 119.800 -0.111 0.000 2.061 459 Q HA -0.169 4.172 4.340 0.003 0.000 0.204 459 Q C 2.001 177.957 176.000 -0.074 0.000 0.984 459 Q CA 1.539 57.286 55.803 -0.093 0.000 0.846 459 Q CB -0.288 28.386 28.738 -0.106 0.000 0.902 459 Q HN 0.405 nan 8.270 nan 0.000 0.421 460 L N 0.268 121.426 121.223 -0.108 0.000 2.042 460 L HA -0.209 4.133 4.340 0.003 0.000 0.210 460 L C 2.132 179.002 176.870 0.001 0.000 1.076 460 L CA 1.823 56.608 54.840 -0.091 0.000 0.749 460 L CB -0.710 41.226 42.059 -0.205 0.000 0.893 460 L HN 0.297 nan 8.230 nan 0.000 0.432 461 c N -1.269 117.344 118.600 0.021 0.000 2.429 461 c HA -0.123 4.449 4.570 0.003 0.000 0.277 461 c C 2.872 177.014 174.090 0.086 0.000 1.262 461 c CA 0.974 57.362 56.329 0.098 0.000 1.733 461 c CB -1.202 41.380 42.510 0.120 0.000 2.010 461 c HN 0.648 nan 8.230 nan 0.000 0.483 462 V N -0.525 119.405 119.914 0.026 0.000 2.427 462 V HA -0.100 4.022 4.120 0.003 0.000 0.248 462 V C 2.195 178.298 176.094 0.017 0.000 1.051 462 V CA 1.750 64.051 62.300 0.002 0.000 1.048 462 V CB -0.926 30.863 31.823 -0.057 0.000 0.666 462 V HN 0.347 nan 8.190 nan 0.000 0.456 463 L N 0.585 121.821 121.223 0.022 0.000 2.046 463 L HA -0.112 4.229 4.340 0.003 0.000 0.208 463 L C 2.796 179.699 176.870 0.056 0.000 1.077 463 L CA 2.434 57.289 54.840 0.026 0.000 0.747 463 L CB -1.649 40.418 42.059 0.015 0.000 0.896 463 L HN 0.580 nan 8.230 nan 0.000 0.432 464 H N -0.480 118.588 119.070 -0.002 0.000 2.428 464 H HA -0.129 4.429 4.556 0.003 0.000 0.296 464 H C 2.056 177.391 175.328 0.011 0.000 1.062 464 H CA 1.340 57.395 56.048 0.011 0.000 1.350 464 H CB 0.446 30.227 29.762 0.033 0.000 1.403 464 H HN 0.497 nan 8.280 nan 0.000 0.533 465 E N 1.033 121.250 120.200 0.029 0.000 2.118 465 E HA -0.188 4.164 4.350 0.003 0.000 0.195 465 E C 2.327 178.877 176.600 -0.083 0.000 0.992 465 E CA 0.990 57.374 56.400 -0.026 0.000 0.804 465 E CB 0.020 29.731 29.700 0.018 0.000 0.741 465 E HN 0.381 nan 8.360 nan 0.000 0.458 466 K N 0.083 120.443 120.400 -0.067 0.000 2.147 466 K HA -0.103 4.219 4.320 0.003 0.000 0.205 466 K C 0.296 176.838 176.600 -0.096 0.000 1.049 466 K CA 1.616 57.864 56.287 -0.066 0.000 0.936 466 K CB 0.094 32.569 32.500 -0.041 0.000 0.722 466 K HN 0.147 nan 8.250 nan 0.000 0.446 467 T N 0.036 114.503 114.554 -0.145 0.000 3.160 467 T HA 0.373 4.724 4.350 0.003 0.000 0.346 467 T C -2.937 171.591 174.700 -0.287 0.000 1.027 467 T CA -1.912 60.094 62.100 -0.156 0.000 1.287 467 T CB 1.438 70.250 68.868 -0.093 0.000 0.997 467 T HN -0.132 nan 8.240 nan 0.000 0.518 468 P HA 0.410 nan 4.420 nan 0.000 0.269 468 P C 0.310 177.485 177.300 -0.208 0.000 1.209 468 P CA -0.372 62.415 63.100 -0.521 0.000 0.776 468 P CB 1.349 32.910 31.700 -0.231 0.000 0.876 469 V N -0.372 119.540 119.914 -0.003 0.000 3.188 469 V HA 0.093 4.215 4.120 0.003 0.000 0.258 469 V C 0.267 176.491 176.094 0.216 0.000 1.702 469 V CA 0.305 62.678 62.300 0.122 0.000 1.020 469 V CB 0.774 32.664 31.823 0.112 0.000 0.884 469 V HN 0.582 nan 8.190 nan 0.000 0.399 470 S N 0.496 116.443 115.700 0.411 0.000 2.659 470 S HA 0.335 4.806 4.470 0.003 0.000 0.312 470 S C 0.288 174.976 174.600 0.147 0.000 1.114 470 S CA -0.514 57.804 58.200 0.197 0.000 1.063 470 S CB 1.252 64.495 63.200 0.072 0.000 0.996 470 S HN 0.319 nan 8.310 nan 0.000 0.478 471 D N 3.886 124.342 120.400 0.093 0.000 2.264 471 D HA -0.029 4.613 4.640 0.003 0.000 0.208 471 D C 1.591 177.897 176.300 0.011 0.000 0.966 471 D CA 0.777 54.814 54.000 0.062 0.000 0.864 471 D CB 0.229 41.055 40.800 0.044 0.000 0.933 471 D HN 0.583 nan 8.370 nan 0.000 0.499 472 R N 0.242 120.735 120.500 -0.012 0.000 2.115 472 R HA -0.020 4.322 4.340 0.003 0.000 0.226 472 R C 2.401 178.637 176.300 -0.106 0.000 1.100 472 R CA 0.392 56.456 56.100 -0.061 0.000 0.980 472 R CB -0.087 30.183 30.300 -0.050 0.000 0.875 472 R HN 0.031 nan 8.270 nan 0.000 0.445 473 V N 0.314 120.169 119.914 -0.099 0.000 2.323 473 V HA -0.207 3.915 4.120 0.003 0.000 0.244 473 V C 2.043 178.091 176.094 -0.077 0.000 1.041 473 V CA 2.100 64.330 62.300 -0.117 0.000 1.025 473 V CB -0.547 30.980 31.823 -0.494 0.000 0.656 473 V HN 0.352 nan 8.190 nan 0.000 0.451 474 T N 0.002 114.551 114.554 -0.008 0.000 2.624 474 T HA -0.324 4.028 4.350 0.003 0.000 0.268 474 T C 1.932 176.643 174.700 0.019 0.000 1.041 474 T CA 2.274 64.427 62.100 0.088 0.000 1.159 474 T CB -0.256 68.692 68.868 0.132 0.000 0.863 474 T HN 0.485 nan 8.240 nan 0.000 0.434 475 K N 0.162 120.544 120.400 -0.031 0.000 1.985 475 K HA -0.119 4.203 4.320 0.003 0.000 0.210 475 K C 2.514 179.047 176.600 -0.111 0.000 1.047 475 K CA 1.710 57.961 56.287 -0.060 0.000 0.932 475 K CB -0.525 31.930 32.500 -0.075 0.000 0.716 475 K HN 0.330 nan 8.250 nan 0.000 0.439 476 c N 0.644 119.092 118.600 -0.253 0.000 2.419 476 c HA -0.107 4.465 4.570 0.003 0.000 0.281 476 c C 2.853 176.823 174.090 -0.200 0.000 1.336 476 c CA 0.482 56.558 56.329 -0.421 0.000 1.770 476 c CB -1.053 40.779 42.510 -1.131 0.000 1.929 476 c HN 0.661 nan 8.230 nan 0.000 0.509 477 c N 0.441 119.020 118.600 -0.035 0.000 2.467 477 c HA -0.027 4.544 4.570 0.003 0.000 0.279 477 c C 2.729 176.942 174.090 0.206 0.000 1.347 477 c CA 1.752 58.165 56.329 0.140 0.000 1.748 477 c CB -1.452 41.167 42.510 0.182 0.000 1.977 477 c HN 0.837 nan 8.230 nan 0.000 0.501 478 T N -2.353 112.284 114.554 0.138 0.000 2.990 478 T HA 0.037 4.389 4.350 0.003 0.000 0.249 478 T C 1.486 176.294 174.700 0.180 0.000 1.039 478 T CA 0.579 62.778 62.100 0.165 0.000 1.036 478 T CB -0.254 68.640 68.868 0.043 0.000 0.994 478 T HN 0.572 nan 8.240 nan 0.000 0.489 479 E N 1.581 121.840 120.200 0.098 0.000 2.051 479 E HA -0.065 4.287 4.350 0.003 0.000 0.192 479 E C 0.386 177.050 176.600 0.106 0.000 0.991 479 E CA 1.006 57.447 56.400 0.068 0.000 0.799 479 E CB 0.093 29.794 29.700 0.002 0.000 0.748 479 E HN 0.462 nan 8.360 nan 0.000 0.449 480 S N -1.026 114.728 115.700 0.089 0.000 2.626 480 S HA 0.138 4.610 4.470 0.003 0.000 0.275 480 S C 0.099 174.626 174.600 -0.122 0.000 1.175 480 S CA -0.785 57.429 58.200 0.025 0.000 0.982 480 S CB 1.278 64.468 63.200 -0.017 0.000 1.093 480 S HN 0.240 nan 8.310 nan 0.000 0.472 481 L N 6.130 127.082 121.223 -0.452 0.000 2.012 481 L HA 0.076 4.418 4.340 0.003 0.000 0.210 481 L C 1.946 178.621 176.870 -0.325 0.000 1.073 481 L CA 2.247 56.648 54.840 -0.733 0.000 0.748 481 L CB -0.633 40.602 42.059 -1.374 0.000 0.891 481 L HN 0.668 nan 8.230 nan 0.000 0.431 482 V N 0.088 119.864 119.914 -0.229 0.000 2.667 482 V HA -0.123 3.998 4.120 0.003 0.000 0.252 482 V C 1.583 177.624 176.094 -0.089 0.000 1.065 482 V CA 1.412 63.634 62.300 -0.131 0.000 1.083 482 V CB -0.825 30.940 31.823 -0.097 0.000 0.692 482 V HN 0.514 nan 8.190 nan 0.000 0.468 483 N N -0.105 118.546 118.700 -0.081 0.000 2.314 483 N HA 0.096 4.837 4.740 0.003 0.000 0.200 483 N C 1.633 177.118 175.510 -0.041 0.000 1.135 483 N CA 0.046 53.062 53.050 -0.056 0.000 0.835 483 N CB 0.052 38.508 38.487 -0.052 0.000 0.989 483 N HN 0.453 nan 8.380 nan 0.000 0.478 484 R N 1.056 121.539 120.500 -0.028 0.000 2.083 484 R HA -0.168 4.174 4.340 0.003 0.000 0.237 484 R C 2.258 178.642 176.300 0.139 0.000 1.137 484 R CA 1.787 57.914 56.100 0.045 0.000 0.951 484 R CB -0.049 30.307 30.300 0.092 0.000 0.851 484 R HN 0.304 nan 8.270 nan 0.000 0.434 485 R N 0.358 120.918 120.500 0.100 0.000 2.075 485 R HA -0.017 4.325 4.340 0.003 0.000 0.232 485 R C -0.959 175.400 176.300 0.098 0.000 1.126 485 R CA 1.108 57.284 56.100 0.127 0.000 0.963 485 R CB -1.548 28.790 30.300 0.063 0.000 0.858 485 R HN 0.169 nan 8.270 nan 0.000 0.435 486 P HA -0.116 nan 4.420 nan 0.000 0.216 486 P C 1.234 178.527 177.300 -0.013 0.000 1.150 486 P CA 1.056 64.159 63.100 0.005 0.000 0.837 486 P CB -0.186 31.502 31.700 -0.021 0.000 0.786 487 c N -1.777 116.795 118.600 -0.047 0.000 2.432 487 c HA -0.133 4.438 4.570 0.003 0.000 0.277 487 c C 2.410 176.389 174.090 -0.185 0.000 1.249 487 c CA 0.671 56.910 56.329 -0.149 0.000 1.725 487 c CB -2.073 40.289 42.510 -0.246 0.000 2.028 487 c HN 0.066 nan 8.230 nan 0.000 0.477 488 F N 1.333 121.260 119.950 -0.038 0.000 2.171 488 F HA -0.090 4.439 4.527 0.003 0.000 0.300 488 F C 2.803 178.537 175.800 -0.111 0.000 1.090 488 F CA 1.881 59.842 58.000 -0.064 0.000 1.293 488 F CB -0.847 38.159 39.000 0.011 0.000 1.013 488 F HN 0.141 nan 8.300 nan 0.000 0.486 489 S N -0.306 115.453 115.700 0.099 0.000 2.382 489 S HA -0.167 4.304 4.470 0.003 0.000 0.228 489 S C 2.263 176.850 174.600 -0.022 0.000 1.027 489 S CA 1.052 59.268 58.200 0.026 0.000 0.991 489 S CB -0.562 62.661 63.200 0.038 0.000 0.823 489 S HN 0.360 nan 8.310 nan 0.000 0.469 490 A N 0.452 123.253 122.820 -0.032 0.000 2.119 490 A HA 0.213 4.535 4.320 0.003 0.000 0.216 490 A C 0.628 178.175 177.584 -0.061 0.000 1.152 490 A CA 0.323 52.333 52.037 -0.045 0.000 0.708 490 A CB -0.242 18.729 19.000 -0.048 0.000 0.805 490 A HN 0.316 nan 8.150 nan 0.000 0.460 491 L N 0.173 121.350 121.223 -0.076 0.000 2.461 491 L HA 0.176 4.518 4.340 0.003 0.000 0.272 491 L C 1.194 178.007 176.870 -0.094 0.000 1.197 491 L CA 0.621 55.408 54.840 -0.088 0.000 0.836 491 L CB 0.325 42.329 42.059 -0.092 0.000 1.105 491 L HN 0.326 nan 8.230 nan 0.000 0.477 492 E N 1.127 121.278 120.200 -0.080 0.000 3.034 492 E HA 0.371 4.723 4.350 0.003 0.000 0.237 492 E C -1.002 175.553 176.600 -0.074 0.000 1.117 492 E CA 0.068 56.423 56.400 -0.074 0.000 0.969 492 E CB 0.623 30.293 29.700 -0.049 0.000 2.998 492 E HN 0.238 nan 8.360 nan 0.000 0.581 493 V N 2.796 122.680 119.914 -0.050 0.000 2.540 493 V HA 0.182 4.304 4.120 0.003 0.000 0.302 493 V C -0.617 175.461 176.094 -0.026 0.000 1.035 493 V CA -0.897 61.379 62.300 -0.041 0.000 0.873 493 V CB 1.705 33.515 31.823 -0.021 0.000 0.992 493 V HN 0.264 nan 8.190 nan 0.000 0.428 494 D N 3.413 123.796 120.400 -0.028 0.000 2.367 494 D HA 0.063 4.705 4.640 0.003 0.000 0.255 494 D C 1.072 177.405 176.300 0.055 0.000 1.300 494 D CA 0.248 54.250 54.000 0.003 0.000 0.959 494 D CB 0.915 41.708 40.800 -0.012 0.000 1.064 494 D HN 0.656 nan 8.370 nan 0.000 0.509 495 E N 1.363 121.586 120.200 0.039 0.000 2.338 495 E HA -0.101 4.250 4.350 0.003 0.000 0.197 495 E C 1.261 177.897 176.600 0.059 0.000 1.007 495 E CA 0.600 57.026 56.400 0.043 0.000 0.849 495 E CB 0.320 30.032 29.700 0.020 0.000 0.774 495 E HN 0.311 nan 8.360 nan 0.000 0.506 496 T N -0.485 114.114 114.554 0.074 0.000 3.081 496 T HA -0.041 4.311 4.350 0.003 0.000 0.250 496 T C -0.315 174.447 174.700 0.102 0.000 1.100 496 T CA -0.261 61.880 62.100 0.068 0.000 1.038 496 T CB -0.086 68.814 68.868 0.054 0.000 0.962 496 T HN 0.114 nan 8.240 nan 0.000 0.516 497 Y N 2.327 122.630 120.300 0.004 0.000 2.377 497 Y HA 0.417 4.968 4.550 0.002 0.000 0.330 497 Y C -0.412 175.495 175.900 0.011 0.000 1.108 497 Y CA -1.026 57.080 58.100 0.011 0.000 1.308 497 Y CB 0.526 38.994 38.460 0.013 0.000 1.216 497 Y HN -0.173 nan 8.280 nan 0.000 0.518 498 V N 9.507 129.067 119.914 -0.591 0.000 2.385 498 V HA 0.235 4.357 4.120 0.003 0.000 0.269 498 V C -1.976 173.646 176.094 -0.787 0.000 1.043 498 V CA -1.956 60.045 62.300 -0.499 0.000 0.906 498 V CB 0.424 32.080 31.823 -0.279 0.000 0.995 498 V HN 0.761 nan 8.190 nan 0.000 0.467 499 P HA 0.008 nan 4.420 nan 0.000 0.263 499 P C -0.133 177.102 177.300 -0.107 0.000 1.175 499 P CA 0.012 62.993 63.100 -0.198 0.000 0.761 499 P CB 0.441 32.094 31.700 -0.077 0.000 0.794 500 K N 2.963 123.414 120.400 0.086 0.000 2.401 500 K HA 0.025 4.346 4.320 0.003 0.000 0.278 500 K C 0.209 176.968 176.600 0.265 0.000 1.018 500 K CA -0.045 56.340 56.287 0.164 0.000 0.981 500 K CB 0.303 32.954 32.500 0.252 0.000 0.933 500 K HN 0.416 nan 8.250 nan 0.000 0.477 501 E N 2.688 122.998 120.200 0.183 0.000 2.392 501 E HA -0.063 4.289 4.350 0.003 0.000 0.264 501 E C -0.333 176.411 176.600 0.241 0.000 1.024 501 E CA -0.130 56.404 56.400 0.224 0.000 0.903 501 E CB 0.401 30.177 29.700 0.127 0.000 0.963 501 E HN 0.372 nan 8.360 nan 0.000 0.432 502 F N 3.308 123.319 119.950 0.101 0.000 2.608 502 F HA -0.007 4.522 4.527 0.003 0.000 0.380 502 F C 0.184 175.991 175.800 0.011 0.000 1.083 502 F CA 0.257 58.200 58.000 -0.096 0.000 1.266 502 F CB 0.224 39.163 39.000 -0.102 0.000 1.076 502 F HN 0.259 nan 8.300 nan 0.000 0.574 503 N N 4.286 122.539 118.700 -0.745 0.000 2.504 503 N HA 0.446 5.188 4.740 0.003 0.000 0.280 503 N C 0.127 175.198 175.510 -0.732 0.000 1.052 503 N CA 0.083 52.792 53.050 -0.567 0.000 0.887 503 N CB 1.683 39.990 38.487 -0.300 0.000 1.323 503 N HN 0.649 nan 8.380 nan 0.000 0.509 504 A N 3.220 125.696 122.820 -0.572 0.000 1.902 504 A HA -0.109 4.213 4.320 0.003 0.000 0.217 504 A C 1.577 179.083 177.584 -0.129 0.000 1.181 504 A CA 1.524 53.385 52.037 -0.292 0.000 0.623 504 A CB -0.429 18.534 19.000 -0.060 0.000 0.818 504 A HN 0.757 nan 8.150 nan 0.000 0.443 505 E N -0.314 119.796 120.200 -0.149 0.000 2.085 505 E HA -0.135 4.217 4.350 0.003 0.000 0.194 505 E C 1.989 178.484 176.600 -0.174 0.000 0.994 505 E CA 1.826 58.153 56.400 -0.121 0.000 0.801 505 E CB -0.724 28.904 29.700 -0.120 0.000 0.743 505 E HN 0.568 nan 8.360 nan 0.000 0.453 506 T N 0.167 114.527 114.554 -0.323 0.000 2.803 506 T HA -0.139 4.213 4.350 0.003 0.000 0.269 506 T C 0.313 174.618 174.700 -0.658 0.000 1.052 506 T CA 1.017 62.781 62.100 -0.560 0.000 1.136 506 T CB -0.221 68.139 68.868 -0.848 0.000 0.864 506 T HN 0.078 nan 8.240 nan 0.000 0.467 507 F N 1.274 121.186 119.950 -0.064 0.000 2.848 507 F HA 0.450 4.979 4.527 0.004 0.000 0.321 507 F C 0.687 176.556 175.800 0.114 0.000 1.281 507 F CA -0.681 57.344 58.000 0.041 0.000 1.209 507 F CB 0.178 39.216 39.000 0.064 0.000 1.152 507 F HN -0.090 nan 8.300 nan 0.000 0.521 508 T N -0.143 114.535 114.554 0.206 0.000 2.841 508 T HA 0.596 4.947 4.350 0.003 0.000 0.276 508 T C -0.214 174.694 174.700 0.345 0.000 1.003 508 T CA -0.480 61.764 62.100 0.240 0.000 0.995 508 T CB 0.860 69.775 68.868 0.078 0.000 1.260 508 T HN 0.133 nan 8.240 nan 0.000 0.581 509 F N -0.095 120.030 119.950 0.291 0.000 2.362 509 F HA 0.702 5.231 4.527 0.004 0.000 0.340 509 F C 0.960 176.854 175.800 0.156 0.000 1.088 509 F CA -0.276 57.926 58.000 0.337 0.000 1.096 509 F CB 0.457 39.760 39.000 0.504 0.000 1.486 509 F HN 0.769 nan 8.300 nan 0.000 0.500 510 H N -1.510 117.569 119.070 0.014 0.000 2.707 510 H HA 0.305 4.863 4.556 0.002 0.000 0.180 510 H C 1.171 176.348 175.328 -0.251 0.000 0.931 510 H CA 0.758 56.670 56.048 -0.225 0.000 0.818 510 H CB 0.286 29.948 29.762 -0.167 0.000 0.876 510 H HN 1.009 nan 8.280 nan 0.000 0.533 511 A N 0.591 122.918 122.820 -0.823 0.000 4.411 511 A HA -0.382 3.939 4.320 0.003 0.000 0.252 511 A C 1.513 178.905 177.584 -0.320 0.000 0.659 511 A CA 2.488 54.026 52.037 -0.831 0.000 1.147 511 A CB -2.143 16.698 19.000 -0.265 0.000 1.142 511 A HN 0.584 nan 8.150 nan 0.000 0.682 512 D N -0.764 119.522 120.400 -0.189 0.000 2.340 512 D HA 0.229 4.870 4.640 0.003 0.000 0.220 512 D C 1.271 177.702 176.300 0.219 0.000 1.039 512 D CA 0.528 54.561 54.000 0.056 0.000 0.866 512 D CB -0.325 40.482 40.800 0.013 0.000 0.913 512 D HN 0.653 nan 8.370 nan 0.000 0.523 513 I N 0.100 120.759 120.570 0.147 0.000 2.361 513 I HA -0.179 3.993 4.170 0.003 0.000 0.251 513 I C 0.510 176.676 176.117 0.083 0.000 1.133 513 I CA 0.286 61.642 61.300 0.092 0.000 1.413 513 I CB -0.014 38.058 38.000 0.120 0.000 1.073 513 I HN 0.099 nan 8.210 nan 0.000 0.424 514 c N 1.141 119.785 118.600 0.074 0.000 2.758 514 c HA 0.083 4.655 4.570 0.003 0.000 0.371 514 c C 1.965 176.085 174.090 0.050 0.000 1.342 514 c CA 0.485 56.857 56.329 0.070 0.000 2.257 514 c CB 0.404 42.961 42.510 0.079 0.000 2.621 514 c HN 0.743 nan 8.230 nan 0.000 0.730 515 T N -2.531 112.046 114.554 0.038 0.000 8.089 515 T HA -0.265 4.087 4.350 0.003 0.000 0.315 515 T C -0.107 174.610 174.700 0.028 0.000 2.025 515 T CA 1.395 63.512 62.100 0.029 0.000 3.021 515 T CB -2.115 66.769 68.868 0.026 0.000 2.356 515 T HN 0.651 nan 8.240 nan 0.000 1.220 516 L N 2.527 123.769 121.223 0.033 0.000 2.371 516 L HA 0.512 4.853 4.340 0.003 0.000 0.272 516 L C 1.462 178.341 176.870 0.016 0.000 1.124 516 L CA -0.164 54.691 54.840 0.024 0.000 0.816 516 L CB 1.165 43.238 42.059 0.023 0.000 1.129 516 L HN 0.640 nan 8.230 nan 0.000 0.448 517 S N 1.233 116.938 115.700 0.010 0.000 2.587 517 S HA -0.050 4.422 4.470 0.003 0.000 0.260 517 S C 0.893 175.490 174.600 -0.005 0.000 1.353 517 S CA -0.304 57.898 58.200 0.003 0.000 0.995 517 S CB 1.184 64.386 63.200 0.004 0.000 0.912 517 S HN 0.691 nan 8.310 nan 0.000 0.568 518 E N 1.964 122.156 120.200 -0.014 0.000 2.007 518 E HA -0.248 4.103 4.350 0.003 0.000 0.203 518 E C 2.074 178.647 176.600 -0.045 0.000 1.020 518 E CA 2.447 58.824 56.400 -0.038 0.000 0.845 518 E CB -0.542 29.133 29.700 -0.042 0.000 0.779 518 E HN 0.833 nan 8.360 nan 0.000 0.466 519 K N 0.300 120.683 120.400 -0.029 0.000 2.066 519 K HA -0.333 3.989 4.320 0.003 0.000 0.221 519 K C 2.100 178.696 176.600 -0.007 0.000 1.056 519 K CA 2.249 58.527 56.287 -0.014 0.000 0.950 519 K CB -0.793 31.709 32.500 0.003 0.000 0.726 519 K HN 0.263 nan 8.250 nan 0.000 0.456 520 E N 0.412 120.610 120.200 -0.003 0.000 2.077 520 E HA -0.156 4.196 4.350 0.003 0.000 0.193 520 E C 2.377 178.982 176.600 0.007 0.000 0.989 520 E CA 1.045 57.446 56.400 0.001 0.000 0.800 520 E CB -0.086 29.613 29.700 -0.002 0.000 0.746 520 E HN 0.344 nan 8.360 nan 0.000 0.452 521 R N 0.750 121.255 120.500 0.008 0.000 2.090 521 R HA -0.114 4.227 4.340 0.003 0.000 0.228 521 R C 2.254 178.582 176.300 0.047 0.000 1.110 521 R CA 1.211 57.332 56.100 0.035 0.000 0.973 521 R CB 0.131 30.452 30.300 0.035 0.000 0.869 521 R HN 0.171 nan 8.270 nan 0.000 0.440 522 Q N 0.048 119.837 119.800 -0.018 0.000 2.079 522 Q HA -0.137 4.204 4.340 0.003 0.000 0.200 522 Q C 2.080 178.147 176.000 0.111 0.000 0.974 522 Q CA 1.249 57.048 55.803 -0.007 0.000 0.840 522 Q CB 0.013 28.620 28.738 -0.217 0.000 0.898 522 Q HN 0.332 nan 8.270 nan 0.000 0.430 523 I N 1.064 121.672 120.570 0.063 0.000 2.194 523 I HA -0.309 3.863 4.170 0.003 0.000 0.246 523 I C 2.226 178.371 176.117 0.048 0.000 1.093 523 I CA 1.596 62.929 61.300 0.056 0.000 1.355 523 I CB -0.718 37.298 38.000 0.026 0.000 1.046 523 I HN 0.235 nan 8.210 nan 0.000 0.413 524 K N 1.050 121.477 120.400 0.046 0.000 2.057 524 K HA -0.169 4.152 4.320 0.003 0.000 0.206 524 K C 2.133 178.769 176.600 0.060 0.000 1.050 524 K CA 1.369 57.679 56.287 0.039 0.000 0.935 524 K CB 0.071 32.597 32.500 0.043 0.000 0.715 524 K HN 0.190 nan 8.250 nan 0.000 0.439 525 K N 0.188 120.655 120.400 0.110 0.000 2.097 525 K HA -0.137 4.185 4.320 0.003 0.000 0.205 525 K C 2.192 178.807 176.600 0.025 0.000 1.050 525 K CA 1.370 57.701 56.287 0.073 0.000 0.938 525 K CB 0.054 32.687 32.500 0.222 0.000 0.718 525 K HN 0.177 nan 8.250 nan 0.000 0.442 526 Q N -0.155 119.696 119.800 0.085 0.000 2.119 526 Q HA -0.097 4.244 4.340 0.003 0.000 0.201 526 Q C 1.970 177.977 176.000 0.012 0.000 0.972 526 Q CA 1.557 57.392 55.803 0.054 0.000 0.847 526 Q CB 0.001 28.792 28.738 0.089 0.000 0.903 526 Q HN 0.262 nan 8.270 nan 0.000 0.433 527 T N 0.781 115.337 114.554 0.004 0.000 2.720 527 T HA -0.196 4.156 4.350 0.003 0.000 0.268 527 T C 1.849 176.529 174.700 -0.033 0.000 1.037 527 T CA 1.325 63.413 62.100 -0.020 0.000 1.144 527 T CB -0.261 68.587 68.868 -0.033 0.000 0.864 527 T HN 0.405 nan 8.240 nan 0.000 0.444 528 A N 0.810 123.604 122.820 -0.044 0.000 1.969 528 A HA 0.061 4.383 4.320 0.003 0.000 0.218 528 A C 2.182 179.790 177.584 0.040 0.000 1.169 528 A CA 0.925 52.940 52.037 -0.036 0.000 0.635 528 A CB -0.595 18.348 19.000 -0.096 0.000 0.810 528 A HN 0.392 nan 8.150 nan 0.000 0.445 529 L N -0.071 121.148 121.223 -0.006 0.000 2.005 529 L HA -0.080 4.262 4.340 0.003 0.000 0.207 529 L C 2.405 179.306 176.870 0.051 0.000 1.072 529 L CA 1.863 56.712 54.840 0.015 0.000 0.744 529 L CB -0.765 41.284 42.059 -0.016 0.000 0.895 529 L HN 0.148 nan 8.230 nan 0.000 0.433 530 V N 0.256 120.189 119.914 0.031 0.000 2.278 530 V HA -0.326 3.796 4.120 0.003 0.000 0.251 530 V C 2.685 178.826 176.094 0.078 0.000 1.062 530 V CA 2.138 64.460 62.300 0.036 0.000 1.038 530 V CB -0.746 31.083 31.823 0.011 0.000 0.646 530 V HN 0.503 nan 8.190 nan 0.000 0.447 531 E N -0.393 119.860 120.200 0.089 0.000 2.106 531 E HA -0.195 4.157 4.350 0.003 0.000 0.192 531 E C 2.126 178.943 176.600 0.363 0.000 0.984 531 E CA 1.122 57.610 56.400 0.146 0.000 0.806 531 E CB -0.402 29.272 29.700 -0.043 0.000 0.750 531 E HN 0.512 nan 8.360 nan 0.000 0.458 532 L N 0.852 122.315 121.223 0.399 0.000 2.083 532 L HA -0.144 4.197 4.340 0.003 0.000 0.209 532 L C 2.206 179.213 176.870 0.227 0.000 1.083 532 L CA 1.306 56.342 54.840 0.327 0.000 0.752 532 L CB -0.343 41.826 42.059 0.182 0.000 0.899 532 L HN -0.118 nan 8.230 nan 0.000 0.433 533 V N -0.495 119.514 119.914 0.157 0.000 2.453 533 V HA -0.226 3.896 4.120 0.003 0.000 0.247 533 V C 2.543 178.718 176.094 0.135 0.000 1.048 533 V CA 1.786 64.150 62.300 0.106 0.000 1.049 533 V CB -0.730 31.124 31.823 0.052 0.000 0.672 533 V HN 0.433 nan 8.190 nan 0.000 0.457 534 K N -0.399 120.102 120.400 0.168 0.000 2.103 534 K HA -0.243 4.078 4.320 0.003 0.000 0.207 534 K C 2.234 179.043 176.600 0.348 0.000 1.048 534 K CA 1.858 58.287 56.287 0.236 0.000 0.930 534 K CB -0.297 32.335 32.500 0.221 0.000 0.716 534 K HN 0.534 nan 8.250 nan 0.000 0.444 535 H N 0.694 119.900 119.070 0.226 0.000 2.395 535 H HA 0.042 4.600 4.556 0.002 0.000 0.299 535 H C -0.097 175.316 175.328 0.141 0.000 1.070 535 H CA 1.206 57.379 56.048 0.208 0.000 1.356 535 H CB 0.477 30.390 29.762 0.253 0.000 1.401 535 H HN -0.187 nan 8.280 nan 0.000 0.524 536 K N 0.246 120.673 120.400 0.046 0.000 2.920 536 K HA 0.182 4.504 4.320 0.003 0.000 0.175 536 K C -2.409 174.204 176.600 0.022 0.000 1.099 536 K CA -1.460 54.797 56.287 -0.050 0.000 0.939 536 K CB 1.704 34.164 32.500 -0.066 0.000 1.148 536 K HN 0.202 nan 8.250 nan 0.000 0.613 537 P HA -0.132 nan 4.420 nan 0.000 0.222 537 P C 0.219 177.534 177.300 0.025 0.000 1.147 537 P CA 1.143 64.278 63.100 0.059 0.000 0.790 537 P CB 0.298 32.072 31.700 0.124 0.000 0.780 538 K N -1.266 119.142 120.400 0.012 0.000 2.372 538 K HA 0.380 4.701 4.320 0.003 0.000 0.200 538 K C 0.663 177.259 176.600 -0.008 0.000 1.022 538 K CA -0.190 56.097 56.287 0.000 0.000 1.125 538 K CB -0.026 32.472 32.500 -0.003 0.000 0.855 538 K HN -0.048 nan 8.250 nan 0.000 0.524 539 A N 1.241 124.056 122.820 -0.008 0.000 2.511 539 A HA 0.125 4.446 4.320 0.003 0.000 0.242 539 A C 0.528 178.109 177.584 -0.005 0.000 1.069 539 A CA 0.136 52.167 52.037 -0.010 0.000 0.763 539 A CB 0.144 19.140 19.000 -0.007 0.000 1.001 539 A HN 0.255 nan 8.150 nan 0.000 0.498 540 T N 0.298 114.849 114.554 -0.005 0.000 2.770 540 T HA 0.172 4.524 4.350 0.003 0.000 0.281 540 T C 1.488 176.188 174.700 0.001 0.000 0.981 540 T CA -0.066 62.032 62.100 -0.003 0.000 0.955 540 T CB 0.485 69.351 68.868 -0.003 0.000 1.060 540 T HN 0.678 nan 8.240 nan 0.000 0.531 541 K N -0.045 120.356 120.400 0.002 0.000 2.097 541 K HA -0.120 4.202 4.320 0.003 0.000 0.206 541 K C 2.020 178.625 176.600 0.008 0.000 1.049 541 K CA 1.661 57.951 56.287 0.006 0.000 0.933 541 K CB -0.098 32.406 32.500 0.008 0.000 0.717 541 K HN 0.555 nan 8.250 nan 0.000 0.442 542 E N 0.788 120.992 120.200 0.006 0.000 2.107 542 E HA -0.143 4.208 4.350 0.003 0.000 0.191 542 E C 1.773 178.378 176.600 0.008 0.000 0.982 542 E CA 1.383 57.787 56.400 0.008 0.000 0.809 542 E CB 0.136 29.840 29.700 0.006 0.000 0.756 542 E HN 0.289 nan 8.360 nan 0.000 0.459 543 Q N -0.261 119.542 119.800 0.004 0.000 2.083 543 Q HA -0.028 4.313 4.340 0.003 0.000 0.198 543 Q C 2.294 178.297 176.000 0.006 0.000 0.969 543 Q CA 1.238 57.042 55.803 0.001 0.000 0.838 543 Q CB -0.061 28.673 28.738 -0.006 0.000 0.900 543 Q HN 0.316 nan 8.270 nan 0.000 0.436 544 L N 0.670 121.898 121.223 0.008 0.000 2.141 544 L HA -0.185 4.156 4.340 0.003 0.000 0.209 544 L C 2.412 179.295 176.870 0.020 0.000 1.094 544 L CA 0.919 55.767 54.840 0.012 0.000 0.763 544 L CB -0.289 41.776 42.059 0.009 0.000 0.908 544 L HN 0.140 nan 8.230 nan 0.000 0.437 545 K N 0.971 121.384 120.400 0.020 0.000 1.985 545 K HA -0.159 4.163 4.320 0.003 0.000 0.210 545 K C 2.084 178.707 176.600 0.039 0.000 1.047 545 K CA 1.765 58.069 56.287 0.028 0.000 0.932 545 K CB -0.431 32.083 32.500 0.023 0.000 0.716 545 K HN 0.157 nan 8.250 nan 0.000 0.439 546 A N 0.414 123.253 122.820 0.032 0.000 1.948 546 A HA -0.154 4.168 4.320 0.003 0.000 0.220 546 A C 2.423 180.038 177.584 0.052 0.000 1.177 546 A CA 2.018 54.077 52.037 0.037 0.000 0.636 546 A CB -1.026 17.988 19.000 0.023 0.000 0.815 546 A HN 0.258 nan 8.150 nan 0.000 0.449 547 V N -0.506 119.437 119.914 0.047 0.000 2.379 547 V HA -0.190 3.932 4.120 0.003 0.000 0.245 547 V C 2.396 178.561 176.094 0.117 0.000 1.044 547 V CA 2.151 64.487 62.300 0.061 0.000 1.036 547 V CB -0.408 31.432 31.823 0.029 0.000 0.664 547 V HN 0.517 nan 8.190 nan 0.000 0.453 548 M N -0.322 119.340 119.600 0.103 0.000 2.117 548 M HA -0.114 4.368 4.480 0.003 0.000 0.262 548 M C 1.925 178.354 176.300 0.214 0.000 1.065 548 M CA 1.759 57.150 55.300 0.151 0.000 1.114 548 M CB -1.507 31.147 32.600 0.090 0.000 1.361 548 M HN 0.368 nan 8.290 nan 0.000 0.408 549 D N 0.554 121.041 120.400 0.145 0.000 2.178 549 D HA -0.135 4.507 4.640 0.003 0.000 0.201 549 D C 1.538 177.925 176.300 0.145 0.000 0.980 549 D CA 1.094 55.174 54.000 0.133 0.000 0.842 549 D CB -0.245 40.607 40.800 0.086 0.000 0.948 549 D HN 0.298 nan 8.370 nan 0.000 0.472 550 D N -0.695 119.793 120.400 0.147 0.000 2.149 550 D HA -0.090 4.551 4.640 0.003 0.000 0.201 550 D C 1.658 178.084 176.300 0.210 0.000 0.972 550 D CA 0.290 54.372 54.000 0.138 0.000 0.835 550 D CB -0.278 40.580 40.800 0.097 0.000 0.966 550 D HN 0.162 nan 8.370 nan 0.000 0.476 551 F N 1.453 121.483 119.950 0.132 0.000 2.102 551 F HA -0.121 4.407 4.527 0.002 0.000 0.298 551 F C 2.170 178.130 175.800 0.266 0.000 1.105 551 F CA 1.601 59.737 58.000 0.226 0.000 1.239 551 F CB -0.308 38.812 39.000 0.200 0.000 0.991 551 F HN -0.051 nan 8.300 nan 0.000 0.474 552 A N 0.390 123.395 122.820 0.309 0.000 1.940 552 A HA -0.114 4.207 4.320 0.003 0.000 0.219 552 A C 2.347 179.945 177.584 0.023 0.000 1.176 552 A CA 1.889 54.027 52.037 0.168 0.000 0.631 552 A CB -1.556 17.578 19.000 0.223 0.000 0.814 552 A HN 0.535 nan 8.150 nan 0.000 0.446 553 A N -1.244 121.609 122.820 0.054 0.000 1.968 553 A HA 0.098 4.420 4.320 0.003 0.000 0.217 553 A C 1.981 179.550 177.584 -0.025 0.000 1.169 553 A CA 1.361 53.408 52.037 0.016 0.000 0.638 553 A CB -0.637 18.390 19.000 0.045 0.000 0.812 553 A HN 0.776 nan 8.150 nan 0.000 0.446 554 F N 0.989 120.833 119.950 -0.176 0.000 2.075 554 F HA -0.151 4.375 4.527 -0.001 0.000 0.297 554 F C 2.069 177.654 175.800 -0.359 0.000 1.113 554 F CA 2.058 59.907 58.000 -0.252 0.000 1.218 554 F CB -0.606 38.254 39.000 -0.234 0.000 0.984 554 F HN 0.005 nan 8.300 nan 0.000 0.472 555 V N 0.610 120.090 119.914 -0.724 0.000 2.287 555 V HA -0.320 3.802 4.120 0.003 0.000 0.248 555 V C 2.395 178.236 176.094 -0.422 0.000 1.053 555 V CA 2.371 64.260 62.300 -0.685 0.000 1.027 555 V CB -0.849 30.739 31.823 -0.392 0.000 0.646 555 V HN 0.321 nan 8.190 nan 0.000 0.447 556 E N -0.029 120.018 120.200 -0.256 0.000 2.110 556 E HA -0.234 4.117 4.350 0.003 0.000 0.193 556 E C 2.270 178.755 176.600 -0.191 0.000 0.988 556 E CA 1.427 57.733 56.400 -0.157 0.000 0.804 556 E CB -0.224 29.424 29.700 -0.087 0.000 0.745 556 E HN 0.569 nan 8.360 nan 0.000 0.458 557 K N -0.553 119.694 120.400 -0.254 0.000 2.057 557 K HA -0.095 4.227 4.320 0.003 0.000 0.206 557 K C 1.600 178.007 176.600 -0.321 0.000 1.050 557 K CA 1.482 57.627 56.287 -0.237 0.000 0.935 557 K CB -0.157 32.224 32.500 -0.199 0.000 0.715 557 K HN 0.218 nan 8.250 nan 0.000 0.439 558 c N 0.155 118.410 118.600 -0.575 0.000 2.594 558 c HA 0.122 4.694 4.570 0.003 0.000 0.265 558 c C 2.465 176.354 174.090 -0.334 0.000 1.351 558 c CA -0.314 55.593 56.329 -0.705 0.000 1.744 558 c CB -0.851 40.652 42.510 -1.678 0.000 1.890 558 c HN 0.638 nan 8.230 nan 0.000 0.551 559 c N 1.449 119.937 118.600 -0.188 0.000 2.495 559 c HA -0.016 4.556 4.570 0.003 0.000 0.275 559 c C 2.484 176.566 174.090 -0.013 0.000 1.392 559 c CA 0.758 57.097 56.329 0.017 0.000 1.766 559 c CB -1.069 41.461 42.510 0.034 0.000 1.933 559 c HN 0.729 nan 8.230 nan 0.000 0.519 560 K N 0.788 121.152 120.400 -0.061 0.000 2.358 560 K HA 0.370 4.691 4.320 0.003 0.000 0.200 560 K C 0.632 177.203 176.600 -0.049 0.000 1.030 560 K CA 0.169 56.430 56.287 -0.044 0.000 1.097 560 K CB 0.187 32.660 32.500 -0.045 0.000 0.862 560 K HN 0.245 nan 8.250 nan 0.000 0.534 561 A N 1.923 124.701 122.820 -0.071 0.000 2.448 561 A HA 0.012 4.334 4.320 0.003 0.000 0.239 561 A C 0.207 177.772 177.584 -0.033 0.000 1.080 561 A CA 0.006 52.004 52.037 -0.065 0.000 0.779 561 A CB 0.230 19.172 19.000 -0.097 0.000 1.026 561 A HN 0.221 nan 8.150 nan 0.000 0.499 562 D N -0.242 120.141 120.400 -0.028 0.000 2.091 562 D HA -0.038 4.603 4.640 0.003 0.000 0.199 562 D C 0.098 176.393 176.300 -0.009 0.000 0.980 562 D CA 1.477 55.468 54.000 -0.016 0.000 0.831 562 D CB 0.041 40.832 40.800 -0.015 0.000 0.987 562 D HN 0.589 nan 8.370 nan 0.000 0.460 563 D N 0.248 120.639 120.400 -0.015 0.000 2.485 563 D HA 0.105 4.746 4.640 0.003 0.000 0.221 563 D C 0.664 176.959 176.300 -0.010 0.000 1.112 563 D CA -0.131 53.864 54.000 -0.009 0.000 0.911 563 D CB 0.535 41.328 40.800 -0.012 0.000 1.019 563 D HN -0.096 nan 8.370 nan 0.000 0.516 564 K N 1.696 122.110 120.400 0.022 0.000 2.062 564 K HA -0.117 4.205 4.320 0.003 0.000 0.205 564 K C 1.290 177.973 176.600 0.138 0.000 1.051 564 K CA 1.050 57.388 56.287 0.085 0.000 0.941 564 K CB 0.389 32.977 32.500 0.146 0.000 0.719 564 K HN 0.245 nan 8.250 nan 0.000 0.440 565 E N 0.129 120.362 120.200 0.054 0.000 2.106 565 E HA -0.101 4.251 4.350 0.003 0.000 0.192 565 E C 1.915 178.381 176.600 -0.224 0.000 0.984 565 E CA 1.330 57.699 56.400 -0.051 0.000 0.806 565 E CB -0.334 29.407 29.700 0.069 0.000 0.750 565 E HN 0.165 nan 8.360 nan 0.000 0.458 566 T N -0.058 114.440 114.554 -0.095 0.000 2.821 566 T HA -0.179 4.173 4.350 0.003 0.000 0.267 566 T C 1.996 176.625 174.700 -0.118 0.000 1.046 566 T CA 1.192 63.239 62.100 -0.089 0.000 1.139 566 T CB -0.545 68.301 68.868 -0.036 0.000 0.871 566 T HN 0.372 nan 8.240 nan 0.000 0.454 567 c N 0.641 119.168 118.600 -0.121 0.000 2.453 567 c HA -0.026 4.546 4.570 0.003 0.000 0.277 567 c C 2.319 176.293 174.090 -0.193 0.000 1.262 567 c CA 0.252 56.487 56.329 -0.156 0.000 1.718 567 c CB -1.682 40.699 42.510 -0.215 0.000 2.031 567 c HN 0.520 nan 8.230 nan 0.000 0.480 568 F N 1.766 121.510 119.950 -0.344 0.000 2.126 568 F HA -0.062 4.469 4.527 0.007 0.000 0.299 568 F C 2.598 178.178 175.800 -0.366 0.000 1.096 568 F CA 2.017 59.792 58.000 -0.376 0.000 1.255 568 F CB -0.778 37.800 39.000 -0.703 0.000 0.997 568 F HN 0.309 nan 8.300 nan 0.000 0.479 569 A N -0.371 122.109 122.820 -0.568 0.000 1.873 569 A HA -0.170 4.151 4.320 0.003 0.000 0.215 569 A C 2.110 179.734 177.584 0.066 0.000 1.186 569 A CA 1.850 53.818 52.037 -0.114 0.000 0.616 569 A CB -0.675 18.305 19.000 -0.035 0.000 0.823 569 A HN 0.431 nan 8.150 nan 0.000 0.442 570 E N -0.697 119.508 120.200 0.009 0.000 2.086 570 E HA -0.085 4.267 4.350 0.003 0.000 0.190 570 E C 1.696 178.322 176.600 0.043 0.000 0.975 570 E CA 0.680 57.100 56.400 0.032 0.000 0.813 570 E CB -0.075 29.630 29.700 0.010 0.000 0.768 570 E HN 0.425 nan 8.360 nan 0.000 0.457 571 E N 0.371 120.613 120.200 0.069 0.000 2.418 571 E HA -0.064 4.288 4.350 0.003 0.000 0.197 571 E C 1.893 178.499 176.600 0.010 0.000 1.026 571 E CA 0.552 57.017 56.400 0.109 0.000 0.862 571 E CB -0.191 29.634 29.700 0.207 0.000 0.799 571 E HN 0.329 nan 8.360 nan 0.000 0.518 572 G N 1.295 110.124 108.800 0.048 0.000 2.394 572 G HA2 -0.231 3.730 3.960 0.003 0.000 0.214 572 G HA3 -0.231 3.730 3.960 0.003 0.000 0.214 572 G C 1.607 176.460 174.900 -0.079 0.000 1.176 572 G CA 0.314 45.332 45.100 -0.136 0.000 0.786 572 G HN 0.222 nan 8.290 nan 0.000 0.533 573 K N 0.396 120.810 120.400 0.023 0.000 2.147 573 K HA -0.047 4.274 4.320 0.003 0.000 0.205 573 K C 2.513 179.107 176.600 -0.010 0.000 1.049 573 K CA 0.971 57.278 56.287 0.034 0.000 0.936 573 K CB 0.062 32.596 32.500 0.058 0.000 0.722 573 K HN 0.068 nan 8.250 nan 0.000 0.446 574 K N 0.843 121.224 120.400 -0.033 0.000 2.057 574 K HA -0.126 4.196 4.320 0.003 0.000 0.206 574 K C 2.078 178.636 176.600 -0.069 0.000 1.050 574 K CA 0.865 57.128 56.287 -0.040 0.000 0.935 574 K CB -0.644 31.840 32.500 -0.027 0.000 0.715 574 K HN 0.085 nan 8.250 nan 0.000 0.439 575 L N 1.286 122.426 121.223 -0.139 0.000 1.994 575 L HA -0.131 4.210 4.340 0.003 0.000 0.208 575 L C 2.184 178.999 176.870 -0.092 0.000 1.071 575 L CA 1.390 56.137 54.840 -0.156 0.000 0.745 575 L CB -0.630 41.218 42.059 -0.352 0.000 0.892 575 L HN -0.106 nan 8.230 nan 0.000 0.431 576 V N 0.236 120.106 119.914 -0.073 0.000 2.324 576 V HA -0.371 3.751 4.120 0.003 0.000 0.250 576 V C 2.790 178.843 176.094 -0.069 0.000 1.060 576 V CA 1.861 64.138 62.300 -0.039 0.000 1.042 576 V CB -1.326 30.528 31.823 0.052 0.000 0.650 576 V HN 0.665 nan 8.190 nan 0.000 0.450 577 A N -0.184 122.605 122.820 -0.052 0.000 1.873 577 A HA 0.137 4.458 4.320 0.003 0.000 0.215 577 A C 1.652 179.201 177.584 -0.058 0.000 1.186 577 A CA 1.095 53.100 52.037 -0.054 0.000 0.616 577 A CB -0.632 18.349 19.000 -0.032 0.000 0.823 577 A HN 0.667 nan 8.150 nan 0.000 0.442 578 A N 0.609 123.399 122.820 -0.050 0.000 2.476 578 A HA 0.516 4.838 4.320 0.003 0.000 0.275 578 A C 0.502 178.056 177.584 -0.049 0.000 1.133 578 A CA 0.589 52.601 52.037 -0.041 0.000 0.797 578 A CB -0.701 18.282 19.000 -0.029 0.000 1.081 578 A HN 1.397 nan 8.150 nan 0.000 0.510 579 S N 0.000 115.669 115.700 -0.052 0.000 2.498 579 S HA 0.000 4.472 4.470 0.003 0.000 0.327 579 S CA 0.000 58.166 58.200 -0.057 0.000 1.107 579 S CB 0.000 63.148 63.200 -0.087 0.000 0.593 579 S HN 0.000 nan 8.310 nan 0.000 0.517