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 2bxa_1_A DATA FIRST_RESID 5 DATA SEQUENCE SEVAHRFKDL GEENFKALVL IAFAQYLQQC PFEDHVKLVN EVTEFAKTcV DATA SEQUENCE ADESAENcDK SLHTLFGDKL cTVAXXXXXX XXXADccAKQ 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 LVAASQAA 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 0.000 174.652 174.600 0.087 0.000 1.055 5 S CA 0.000 58.228 58.200 0.046 0.000 1.107 5 S CB 0.000 63.208 63.200 0.013 0.000 0.593 6 E N 2.768 123.011 120.200 0.072 0.000 2.086 6 E HA 0.096 4.370 4.350 -0.126 0.000 0.190 6 E C 1.753 178.424 176.600 0.118 0.000 0.975 6 E CA 1.794 58.248 56.400 0.090 0.000 0.813 6 E CB -0.254 29.473 29.700 0.046 0.000 0.768 6 E HN 0.504 nan 8.360 nan 0.000 0.457 7 V N 1.297 121.255 119.914 0.074 0.000 2.332 7 V HA -0.297 3.747 4.120 -0.126 0.000 0.248 7 V C 2.394 178.581 176.094 0.155 0.000 1.055 7 V CA 1.941 64.317 62.300 0.125 0.000 1.038 7 V CB -1.129 30.664 31.823 -0.051 0.000 0.651 7 V HN 0.410 nan 8.190 nan 0.000 0.450 8 A N -0.449 122.404 122.820 0.054 0.000 1.865 8 A HA -0.310 3.935 4.320 -0.126 0.000 0.217 8 A C 2.232 179.919 177.584 0.171 0.000 1.191 8 A CA 2.127 54.183 52.037 0.031 0.000 0.623 8 A CB -0.954 18.034 19.000 -0.020 0.000 0.826 8 A HN 0.684 nan 8.150 nan 0.000 0.444 9 H N 0.521 119.633 119.070 0.069 0.000 2.255 9 H HA -0.184 4.296 4.556 -0.125 0.000 0.290 9 H C 2.161 177.565 175.328 0.127 0.000 1.087 9 H CA 2.416 58.514 56.048 0.083 0.000 1.213 9 H CB -0.224 29.579 29.762 0.068 0.000 1.349 9 H HN 0.308 nan 8.280 nan 0.000 0.487 10 R N -0.371 120.371 120.500 0.403 0.000 2.096 10 R HA -0.133 4.131 4.340 -0.126 0.000 0.235 10 R C 2.563 179.077 176.300 0.357 0.000 1.127 10 R CA 0.986 57.275 56.100 0.315 0.000 0.968 10 R CB -1.470 28.960 30.300 0.217 0.000 0.861 10 R HN 0.357 nan 8.270 nan 0.000 0.440 11 F N 3.183 123.252 119.950 0.198 0.000 2.069 11 F HA -0.242 4.210 4.527 -0.125 0.000 0.298 11 F C 2.087 177.896 175.800 0.015 0.000 1.113 11 F CA 1.708 59.708 58.000 -0.000 0.000 1.214 11 F CB -0.104 38.697 39.000 -0.331 0.000 0.978 11 F HN -0.116 nan 8.300 nan 0.000 0.474 12 K N 0.011 120.639 120.400 0.380 0.000 2.032 12 K HA -0.208 4.036 4.320 -0.126 0.000 0.209 12 K C 1.759 178.436 176.600 0.128 0.000 1.048 12 K CA 1.824 58.253 56.287 0.238 0.000 0.927 12 K CB -1.150 31.435 32.500 0.142 0.000 0.712 12 K HN 0.352 nan 8.250 nan 0.000 0.441 13 D N 1.079 121.567 120.400 0.146 0.000 2.123 13 D HA -0.099 4.465 4.640 -0.126 0.000 0.196 13 D C 2.123 178.464 176.300 0.069 0.000 0.992 13 D CA 1.087 55.157 54.000 0.116 0.000 0.833 13 D CB 0.007 40.912 40.800 0.175 0.000 0.954 13 D HN 0.213 nan 8.370 nan 0.000 0.455 14 L N -0.553 120.702 121.223 0.053 0.000 2.408 14 L HA 0.239 4.503 4.340 -0.126 0.000 0.215 14 L C 1.327 178.156 176.870 -0.069 0.000 1.081 14 L CA 0.303 55.148 54.840 0.008 0.000 0.840 14 L CB -0.011 42.073 42.059 0.041 0.000 1.002 14 L HN 0.059 nan 8.230 nan 0.000 0.468 15 G N 1.200 109.889 108.800 -0.185 0.000 2.710 15 G HA2 -0.228 3.656 3.960 -0.126 0.000 0.668 15 G HA3 -0.228 3.656 3.960 -0.126 0.000 0.668 15 G C 0.404 174.965 174.900 -0.565 0.000 1.320 15 G CA 0.055 44.989 45.100 -0.275 0.000 0.860 15 G HN 0.398 nan 8.290 nan 0.000 0.538 16 E N -0.533 119.383 120.200 -0.474 0.000 2.170 16 E HA 0.005 4.279 4.350 -0.126 0.000 0.191 16 E C 1.873 178.402 176.600 -0.118 0.000 0.981 16 E CA 1.158 57.298 56.400 -0.433 0.000 0.830 16 E CB 0.012 29.643 29.700 -0.115 0.000 0.775 16 E HN 0.667 nan 8.360 nan 0.000 0.470 17 E N 1.023 121.185 120.200 -0.063 0.000 2.047 17 E HA -0.182 4.092 4.350 -0.126 0.000 0.191 17 E C 1.847 178.451 176.600 0.007 0.000 0.987 17 E CA 1.299 57.699 56.400 -0.001 0.000 0.799 17 E CB 0.075 29.779 29.700 0.008 0.000 0.752 17 E HN 0.196 nan 8.360 nan 0.000 0.449 18 N N 0.052 118.745 118.700 -0.011 0.000 2.216 18 N HA -0.132 4.532 4.740 -0.126 0.000 0.183 18 N C 1.607 177.111 175.510 -0.009 0.000 1.017 18 N CA 0.762 53.807 53.050 -0.009 0.000 0.861 18 N CB -0.474 38.005 38.487 -0.013 0.000 0.986 18 N HN 0.195 nan 8.380 nan 0.000 0.428 19 F N 2.220 122.062 119.950 -0.179 0.000 2.095 19 F HA -0.130 4.323 4.527 -0.123 0.000 0.298 19 F C 2.203 177.938 175.800 -0.109 0.000 1.104 19 F CA 1.502 59.397 58.000 -0.174 0.000 1.232 19 F CB -0.045 38.747 39.000 -0.348 0.000 0.987 19 F HN -0.115 nan 8.300 nan 0.000 0.475 20 K N -0.023 120.491 120.400 0.190 0.000 2.026 20 K HA -0.131 4.113 4.320 -0.126 0.000 0.208 20 K C 2.316 178.892 176.600 -0.040 0.000 1.048 20 K CA 1.119 57.472 56.287 0.109 0.000 0.929 20 K CB -0.503 32.076 32.500 0.132 0.000 0.713 20 K HN 0.363 nan 8.250 nan 0.000 0.439 21 A N 1.266 124.067 122.820 -0.031 0.000 1.858 21 A HA -0.159 4.085 4.320 -0.126 0.000 0.216 21 A C 2.090 179.599 177.584 -0.125 0.000 1.190 21 A CA 1.326 53.335 52.037 -0.048 0.000 0.617 21 A CB -0.720 18.271 19.000 -0.015 0.000 0.827 21 A HN 0.214 nan 8.150 nan 0.000 0.443 22 L N -0.437 120.683 121.223 -0.171 0.000 2.083 22 L HA -0.166 4.098 4.340 -0.126 0.000 0.209 22 L C 2.452 179.120 176.870 -0.338 0.000 1.083 22 L CA 0.995 55.695 54.840 -0.233 0.000 0.752 22 L CB -0.458 41.458 42.059 -0.238 0.000 0.899 22 L HN 0.258 nan 8.230 nan 0.000 0.433 23 V N -0.377 119.286 119.914 -0.420 0.000 2.548 23 V HA -0.238 3.807 4.120 -0.126 0.000 0.249 23 V C 2.276 177.978 176.094 -0.654 0.000 1.055 23 V CA 1.229 63.196 62.300 -0.555 0.000 1.065 23 V CB -0.251 31.248 31.823 -0.539 0.000 0.681 23 V HN 0.319 nan 8.190 nan 0.000 0.462 24 L N 0.178 121.180 121.223 -0.368 0.000 2.056 24 L HA -0.090 4.174 4.340 -0.126 0.000 0.207 24 L C 2.143 178.899 176.870 -0.190 0.000 1.078 24 L CA 1.906 56.618 54.840 -0.212 0.000 0.749 24 L CB -0.488 41.546 42.059 -0.043 0.000 0.901 24 L HN 0.222 nan 8.230 nan 0.000 0.433 25 I N -0.344 120.104 120.570 -0.203 0.000 2.286 25 I HA -0.263 3.831 4.170 -0.126 0.000 0.248 25 I C 2.584 178.555 176.117 -0.244 0.000 1.115 25 I CA 1.088 62.269 61.300 -0.198 0.000 1.392 25 I CB -0.680 37.214 38.000 -0.178 0.000 1.065 25 I HN 0.354 nan 8.210 nan 0.000 0.418 26 A N 0.810 123.445 122.820 -0.307 0.000 1.902 26 A HA -0.181 4.063 4.320 -0.126 0.000 0.217 26 A C 2.272 179.790 177.584 -0.110 0.000 1.181 26 A CA 1.458 53.290 52.037 -0.341 0.000 0.623 26 A CB -0.962 17.774 19.000 -0.440 0.000 0.818 26 A HN 0.402 nan 8.150 nan 0.000 0.443 27 F N -0.370 119.454 119.950 -0.210 0.000 2.163 27 F HA -0.086 4.364 4.527 -0.128 0.000 0.297 27 F C 2.878 178.439 175.800 -0.398 0.000 1.094 27 F CA 0.356 58.247 58.000 -0.182 0.000 1.290 27 F CB -0.130 38.810 39.000 -0.101 0.000 1.017 27 F HN 0.323 nan 8.300 nan 0.000 0.483 28 A N -0.180 122.455 122.820 -0.309 0.000 2.015 28 A HA -0.193 4.051 4.320 -0.126 0.000 0.219 28 A C 1.990 179.460 177.584 -0.189 0.000 1.163 28 A CA 1.242 53.074 52.037 -0.342 0.000 0.646 28 A CB -0.569 18.279 19.000 -0.254 0.000 0.806 28 A HN 0.426 nan 8.150 nan 0.000 0.448 29 Q N -2.164 117.517 119.800 -0.199 0.000 2.269 29 Q HA -0.062 4.202 4.340 -0.126 0.000 0.201 29 Q C 1.568 177.491 176.000 -0.128 0.000 0.946 29 Q CA 0.961 56.632 55.803 -0.220 0.000 0.877 29 Q CB -0.083 28.452 28.738 -0.338 0.000 0.963 29 Q HN 0.785 nan 8.270 nan 0.000 0.472 30 Y N 0.159 120.390 120.300 -0.115 0.000 2.201 30 Y HA 0.060 4.536 4.550 -0.123 0.000 0.292 30 Y C 0.917 176.785 175.900 -0.052 0.000 1.119 30 Y CA 0.514 58.538 58.100 -0.127 0.000 1.127 30 Y CB 0.351 38.631 38.460 -0.301 0.000 1.019 30 Y HN -0.061 nan 8.280 nan 0.000 0.514 31 L N 1.419 122.739 121.223 0.162 0.000 2.426 31 L HA 0.255 4.519 4.340 -0.126 0.000 0.255 31 L C 0.699 177.692 176.870 0.205 0.000 1.080 31 L CA -0.115 54.828 54.840 0.173 0.000 0.960 31 L CB 0.844 43.016 42.059 0.190 0.000 1.326 31 L HN 0.141 nan 8.230 nan 0.000 0.441 32 Q N 0.140 120.008 119.800 0.115 0.000 2.364 32 Q HA -0.169 4.096 4.340 -0.126 0.000 0.207 32 Q C 1.362 177.413 176.000 0.086 0.000 0.970 32 Q CA 1.227 57.064 55.803 0.057 0.000 0.888 32 Q CB 0.174 28.907 28.738 -0.008 0.000 0.951 32 Q HN 0.622 nan 8.270 nan 0.000 0.469 33 Q N -0.651 119.214 119.800 0.108 0.000 2.302 33 Q HA 0.035 4.299 4.340 -0.126 0.000 0.202 33 Q C 0.294 176.368 176.000 0.124 0.000 0.936 33 Q CA 0.234 56.093 55.803 0.094 0.000 0.886 33 Q CB 0.372 29.148 28.738 0.064 0.000 0.986 33 Q HN 0.234 nan 8.270 nan 0.000 0.487 34 C N 2.911 122.293 119.300 0.136 0.000 2.657 34 C HA 0.143 4.527 4.460 -0.126 0.000 0.420 34 C C -1.854 173.196 174.990 0.099 0.000 1.323 34 C CA -1.333 57.706 59.018 0.036 0.000 1.894 34 C CB -0.171 27.491 27.740 -0.129 0.000 2.681 34 C HN 0.298 nan 8.230 nan 0.000 0.613 35 P HA -0.005 nan 4.420 nan 0.000 0.270 35 P C 0.609 177.850 177.300 -0.099 0.000 1.227 35 P CA -0.104 63.026 63.100 0.049 0.000 0.788 35 P CB 0.256 31.949 31.700 -0.012 0.000 0.926 36 F N 2.250 121.931 119.950 -0.449 0.000 2.102 36 F HA -0.226 4.225 4.527 -0.127 0.000 0.298 36 F C 1.895 177.501 175.800 -0.323 0.000 1.105 36 F CA 1.790 59.312 58.000 -0.797 0.000 1.239 36 F CB -0.610 37.924 39.000 -0.778 0.000 0.991 36 F HN 0.274 nan 8.300 nan 0.000 0.474 37 E N 0.509 120.491 120.200 -0.363 0.000 2.065 37 E HA -0.264 4.010 4.350 -0.126 0.000 0.201 37 E C 1.863 178.276 176.600 -0.312 0.000 1.016 37 E CA 1.797 57.981 56.400 -0.360 0.000 0.818 37 E CB -1.145 28.466 29.700 -0.149 0.000 0.749 37 E HN 0.507 nan 8.360 nan 0.000 0.453 38 D N 0.531 120.776 120.400 -0.258 0.000 2.117 38 D HA -0.152 4.412 4.640 -0.126 0.000 0.197 38 D C 1.982 178.179 176.300 -0.172 0.000 0.987 38 D CA 1.091 54.957 54.000 -0.222 0.000 0.829 38 D CB -0.465 40.179 40.800 -0.260 0.000 0.961 38 D HN 0.325 nan 8.370 nan 0.000 0.460 39 H N 0.685 119.710 119.070 -0.075 0.000 2.293 39 H HA -0.039 4.442 4.556 -0.124 0.000 0.300 39 H C 2.582 177.907 175.328 -0.006 0.000 1.082 39 H CA 0.558 56.643 56.048 0.062 0.000 1.308 39 H CB -0.595 29.254 29.762 0.146 0.000 1.375 39 H HN -0.010 nan 8.280 nan 0.000 0.495 40 V N 1.444 121.267 119.914 -0.151 0.000 2.317 40 V HA -0.317 3.728 4.120 -0.126 0.000 0.251 40 V C 2.633 178.684 176.094 -0.073 0.000 1.065 40 V CA 2.277 64.440 62.300 -0.229 0.000 1.049 40 V CB -0.521 30.959 31.823 -0.571 0.000 0.651 40 V HN 0.366 nan 8.190 nan 0.000 0.450 41 K N -0.076 120.277 120.400 -0.078 0.000 2.009 41 K HA -0.182 4.062 4.320 -0.126 0.000 0.210 41 K C 2.121 178.756 176.600 0.057 0.000 1.049 41 K CA 1.824 58.098 56.287 -0.023 0.000 0.929 41 K CB -0.277 32.194 32.500 -0.048 0.000 0.714 41 K HN 0.425 nan 8.250 nan 0.000 0.440 42 L N 0.684 121.975 121.223 0.114 0.000 2.131 42 L HA -0.162 4.102 4.340 -0.126 0.000 0.210 42 L C 2.400 179.477 176.870 0.345 0.000 1.092 42 L CA 0.634 55.602 54.840 0.214 0.000 0.759 42 L CB -0.377 41.802 42.059 0.200 0.000 0.903 42 L HN 0.060 nan 8.230 nan 0.000 0.435 43 V N 0.132 120.233 119.914 0.311 0.000 2.295 43 V HA -0.263 3.781 4.120 -0.126 0.000 0.246 43 V C 2.291 178.485 176.094 0.166 0.000 1.049 43 V CA 1.857 64.271 62.300 0.190 0.000 1.024 43 V CB -0.622 31.248 31.823 0.079 0.000 0.648 43 V HN 0.493 nan 8.190 nan 0.000 0.447 44 N N 0.135 118.909 118.700 0.125 0.000 2.084 44 N HA -0.185 4.480 4.740 -0.126 0.000 0.190 44 N C 1.857 177.443 175.510 0.126 0.000 1.030 44 N CA 1.615 54.732 53.050 0.111 0.000 0.849 44 N CB -0.309 38.217 38.487 0.066 0.000 1.012 44 N HN 0.595 nan 8.380 nan 0.000 0.423 45 E N 0.413 120.684 120.200 0.119 0.000 2.097 45 E HA -0.127 4.147 4.350 -0.126 0.000 0.196 45 E C 2.011 178.717 176.600 0.177 0.000 1.000 45 E CA 0.989 57.459 56.400 0.117 0.000 0.804 45 E CB 0.026 29.782 29.700 0.094 0.000 0.740 45 E HN 0.079 nan 8.360 nan 0.000 0.454 46 V N 0.889 120.928 119.914 0.208 0.000 2.358 46 V HA -0.224 3.820 4.120 -0.126 0.000 0.246 46 V C 2.270 178.516 176.094 0.254 0.000 1.047 46 V CA 2.060 64.495 62.300 0.224 0.000 1.035 46 V CB -0.607 31.320 31.823 0.173 0.000 0.658 46 V HN 0.339 nan 8.190 nan 0.000 0.452 47 T N -0.468 114.254 114.554 0.280 0.000 2.746 47 T HA -0.215 4.059 4.350 -0.126 0.000 0.267 47 T C 1.821 176.611 174.700 0.149 0.000 1.039 47 T CA 1.705 63.983 62.100 0.296 0.000 1.142 47 T CB -0.218 68.825 68.868 0.292 0.000 0.866 47 T HN 0.557 nan 8.240 nan 0.000 0.444 48 E N 0.323 120.607 120.200 0.140 0.000 2.077 48 E HA -0.074 4.201 4.350 -0.126 0.000 0.193 48 E C 1.838 178.514 176.600 0.128 0.000 0.989 48 E CA 0.808 57.262 56.400 0.091 0.000 0.800 48 E CB -0.284 29.462 29.700 0.077 0.000 0.746 48 E HN 0.563 nan 8.360 nan 0.000 0.452 49 F N 1.139 121.080 119.950 -0.015 0.000 2.120 49 F HA -0.303 4.149 4.527 -0.126 0.000 0.300 49 F C 2.255 178.010 175.800 -0.074 0.000 1.095 49 F CA 0.875 58.856 58.000 -0.032 0.000 1.249 49 F CB 0.006 39.002 39.000 -0.007 0.000 0.995 49 F HN 0.048 nan 8.300 nan 0.000 0.480 50 A N 0.670 123.477 122.820 -0.022 0.000 1.908 50 A HA -0.253 3.991 4.320 -0.126 0.000 0.218 50 A C 2.086 179.433 177.584 -0.394 0.000 1.181 50 A CA 1.957 53.827 52.037 -0.278 0.000 0.627 50 A CB -0.713 18.106 19.000 -0.303 0.000 0.818 50 A HN 0.470 nan 8.150 nan 0.000 0.445 51 K N -0.619 119.565 120.400 -0.360 0.000 2.063 51 K HA -0.155 4.090 4.320 -0.126 0.000 0.208 51 K C 2.268 178.739 176.600 -0.215 0.000 1.048 51 K CA 1.902 57.951 56.287 -0.396 0.000 0.928 51 K CB -0.497 31.868 32.500 -0.224 0.000 0.713 51 K HN 0.762 nan 8.250 nan 0.000 0.442 52 T N -1.137 113.378 114.554 -0.064 0.000 2.867 52 T HA -0.138 4.136 4.350 -0.126 0.000 0.268 52 T C 2.262 176.958 174.700 -0.007 0.000 1.057 52 T CA 1.228 63.325 62.100 -0.005 0.000 1.136 52 T CB -0.692 68.219 68.868 0.073 0.000 0.874 52 T HN 0.205 nan 8.240 nan 0.000 0.466 53 c N 1.023 119.613 118.600 -0.017 0.000 2.446 53 c HA 0.072 4.567 4.570 -0.126 0.000 0.277 53 c C 2.920 176.954 174.090 -0.094 0.000 1.275 53 c CA 0.296 56.600 56.329 -0.041 0.000 1.727 53 c CB -1.216 41.227 42.510 -0.112 0.000 2.010 53 c HN 0.476 nan 8.230 nan 0.000 0.486 54 V N 1.772 121.575 119.914 -0.186 0.000 2.250 54 V HA -0.295 3.749 4.120 -0.126 0.000 0.250 54 V C 2.658 178.689 176.094 -0.105 0.000 1.060 54 V CA 2.487 64.679 62.300 -0.180 0.000 1.030 54 V CB -1.438 30.207 31.823 -0.296 0.000 0.643 54 V HN 0.630 nan 8.190 nan 0.000 0.445 55 A N 0.062 122.823 122.820 -0.098 0.000 1.821 55 A HA -0.066 4.178 4.320 -0.126 0.000 0.215 55 A C 1.587 179.150 177.584 -0.035 0.000 1.214 55 A CA 1.597 53.599 52.037 -0.060 0.000 0.608 55 A CB -1.132 17.835 19.000 -0.054 0.000 0.862 55 A HN 0.620 nan 8.150 nan 0.000 0.448 56 D N 0.031 120.417 120.400 -0.023 0.000 2.500 56 D HA 0.474 5.038 4.640 -0.126 0.000 0.219 56 D C 0.089 176.393 176.300 0.008 0.000 1.137 56 D CA -0.072 53.926 54.000 -0.003 0.000 0.946 56 D CB -0.221 40.583 40.800 0.006 0.000 1.022 56 D HN 0.537 nan 8.370 nan 0.000 0.518 57 E N 0.455 120.655 120.200 0.000 0.000 2.780 57 E HA 0.141 4.416 4.350 -0.126 0.000 0.234 57 E C 0.540 177.155 176.600 0.024 0.000 1.425 57 E CA 0.171 56.575 56.400 0.007 0.000 1.481 57 E CB -0.095 29.605 29.700 0.001 0.000 1.357 57 E HN 0.432 nan 8.360 nan 0.000 0.431 58 S N -1.606 114.116 115.700 0.036 0.000 2.833 58 S HA 0.257 4.651 4.470 -0.126 0.000 0.214 58 S C 0.458 175.088 174.600 0.051 0.000 0.767 58 S CA 0.142 58.367 58.200 0.043 0.000 1.230 58 S CB -0.186 63.032 63.200 0.029 0.000 1.344 58 S HN 0.348 nan 8.310 nan 0.000 0.541 59 A N 1.886 124.746 122.820 0.068 0.000 2.532 59 A HA 0.357 4.601 4.320 -0.126 0.000 0.180 59 A C 1.830 179.452 177.584 0.064 0.000 1.274 59 A CA 1.711 53.786 52.037 0.062 0.000 0.785 59 A CB -1.508 17.541 19.000 0.082 0.000 0.945 59 A HN 0.852 nan 8.150 nan 0.000 0.536 60 E N -0.712 119.535 120.200 0.079 0.000 2.004 60 E HA -0.062 4.212 4.350 -0.126 0.000 0.194 60 E C 0.956 177.629 176.600 0.122 0.000 0.981 60 E CA 1.598 58.010 56.400 0.020 0.000 0.842 60 E CB -0.686 28.883 29.700 -0.219 0.000 0.796 60 E HN 0.695 nan 8.360 nan 0.000 0.477 61 N N -1.345 117.544 118.700 0.315 0.000 2.517 61 N HA 0.201 4.865 4.740 -0.126 0.000 0.285 61 N C 0.278 175.949 175.510 0.268 0.000 1.528 61 N CA -0.006 53.211 53.050 0.279 0.000 0.892 61 N CB 0.441 39.088 38.487 0.267 0.000 1.356 61 N HN 0.396 nan 8.380 nan 0.000 0.495 62 c N 0.701 119.438 118.600 0.228 0.000 2.443 62 c HA -0.068 4.427 4.570 -0.126 0.000 0.290 62 c C 1.970 176.082 174.090 0.037 0.000 1.476 62 c CA 0.426 56.785 56.329 0.051 0.000 1.772 62 c CB -0.910 41.634 42.510 0.056 0.000 1.714 62 c HN 0.591 nan 8.230 nan 0.000 0.562 63 D N 0.925 121.366 120.400 0.069 0.000 2.249 63 D HA -0.053 4.511 4.640 -0.126 0.000 0.205 63 D C 0.717 177.053 176.300 0.060 0.000 0.962 63 D CA 0.440 54.475 54.000 0.059 0.000 0.860 63 D CB -0.143 40.694 40.800 0.061 0.000 0.955 63 D HN 0.449 nan 8.370 nan 0.000 0.505 64 K N 1.215 121.656 120.400 0.069 0.000 2.234 64 K HA 0.137 4.381 4.320 -0.126 0.000 0.251 64 K C 0.739 177.381 176.600 0.069 0.000 1.011 64 K CA -0.117 56.215 56.287 0.076 0.000 0.889 64 K CB 0.569 33.126 32.500 0.095 0.000 1.011 64 K HN 0.120 nan 8.250 nan 0.000 0.505 65 S N 0.429 116.184 115.700 0.093 0.000 2.632 65 S HA 0.163 4.557 4.470 -0.126 0.000 0.271 65 S C 1.395 176.071 174.600 0.128 0.000 1.260 65 S CA -0.794 57.466 58.200 0.100 0.000 1.010 65 S CB 0.594 63.871 63.200 0.128 0.000 0.965 65 S HN 0.545 nan 8.310 nan 0.000 0.534 66 L N 0.742 122.036 121.223 0.118 0.000 2.013 66 L HA -0.183 4.081 4.340 -0.126 0.000 0.212 66 L C 2.741 179.886 176.870 0.459 0.000 1.073 66 L CA 1.618 56.629 54.840 0.285 0.000 0.753 66 L CB -1.024 41.163 42.059 0.214 0.000 0.890 66 L HN 0.771 nan 8.230 nan 0.000 0.432 67 H N -0.125 119.151 119.070 0.344 0.000 2.319 67 H HA -0.156 4.323 4.556 -0.128 0.000 0.297 67 H C 2.400 177.895 175.328 0.278 0.000 1.097 67 H CA 2.044 58.276 56.048 0.308 0.000 1.285 67 H CB -0.794 29.096 29.762 0.213 0.000 1.368 67 H HN 0.360 nan 8.280 nan 0.000 0.495 68 T N 2.047 116.798 114.554 0.328 0.000 2.635 68 T HA -0.146 4.128 4.350 -0.126 0.000 0.267 68 T C 2.526 177.346 174.700 0.200 0.000 1.040 68 T CA 1.447 63.680 62.100 0.223 0.000 1.156 68 T CB -0.578 68.388 68.868 0.164 0.000 0.863 68 T HN 0.170 nan 8.240 nan 0.000 0.430 69 L N -0.473 120.851 121.223 0.169 0.000 1.970 69 L HA -0.065 4.199 4.340 -0.126 0.000 0.212 69 L C 2.483 179.398 176.870 0.075 0.000 1.071 69 L CA 1.636 56.522 54.840 0.077 0.000 0.751 69 L CB -0.849 41.163 42.059 -0.079 0.000 0.889 69 L HN 0.175 nan 8.230 nan 0.000 0.432 70 F N 0.443 120.509 119.950 0.193 0.000 2.126 70 F HA -0.179 4.275 4.527 -0.122 0.000 0.299 70 F C 2.551 178.402 175.800 0.084 0.000 1.096 70 F CA 1.512 59.655 58.000 0.238 0.000 1.255 70 F CB -1.087 38.110 39.000 0.327 0.000 0.997 70 F HN 0.065 nan 8.300 nan 0.000 0.479 71 G N -0.470 108.510 108.800 0.299 0.000 2.421 71 G HA2 -0.215 3.669 3.960 -0.126 0.000 0.216 71 G HA3 -0.215 3.669 3.960 -0.126 0.000 0.216 71 G C 1.366 176.344 174.900 0.131 0.000 1.171 71 G CA 1.105 46.327 45.100 0.204 0.000 0.775 71 G HN 0.248 nan 8.290 nan 0.000 0.543 72 D N 0.269 120.739 120.400 0.117 0.000 2.178 72 D HA -0.056 4.508 4.640 -0.126 0.000 0.202 72 D C 2.584 178.901 176.300 0.028 0.000 0.974 72 D CA 0.847 54.891 54.000 0.074 0.000 0.841 72 D CB -0.013 40.834 40.800 0.080 0.000 0.953 72 D HN 0.226 nan 8.370 nan 0.000 0.478 73 K N 0.223 120.626 120.400 0.004 0.000 2.217 73 K HA 0.061 4.305 4.320 -0.126 0.000 0.202 73 K C 2.389 178.893 176.600 -0.160 0.000 1.051 73 K CA 0.108 56.362 56.287 -0.055 0.000 0.952 73 K CB -0.352 32.128 32.500 -0.033 0.000 0.736 73 K HN 0.278 nan 8.250 nan 0.000 0.453 74 L N -0.451 120.645 121.223 -0.213 0.000 2.270 74 L HA 0.012 4.276 4.340 -0.126 0.000 0.210 74 L C 2.172 178.991 176.870 -0.085 0.000 1.104 74 L CA 0.577 55.264 54.840 -0.254 0.000 0.804 74 L CB -0.308 41.516 42.059 -0.391 0.000 0.937 74 L HN 0.264 nan 8.230 nan 0.000 0.450 75 c N -0.085 118.512 118.600 -0.005 0.000 2.511 75 c HA -0.050 4.444 4.570 -0.126 0.000 0.277 75 c C 2.398 176.489 174.090 0.001 0.000 1.451 75 c CA 1.203 57.554 56.329 0.037 0.000 1.735 75 c CB -1.550 40.998 42.510 0.065 0.000 1.704 75 c HN 0.605 nan 8.230 nan 0.000 0.571 76 T N -2.661 111.878 114.554 -0.024 0.000 3.145 76 T HA 0.212 4.486 4.350 -0.126 0.000 0.255 76 T C 0.664 175.343 174.700 -0.036 0.000 1.039 76 T CA 0.807 62.892 62.100 -0.026 0.000 0.928 76 T CB -0.127 68.725 68.868 -0.027 0.000 1.029 76 T HN 0.502 nan 8.240 nan 0.000 0.554 77 V N -3.575 116.315 119.914 -0.040 0.000 3.537 77 V HA 0.817 4.861 4.120 -0.126 0.000 0.315 77 V C 0.400 176.475 176.094 -0.033 0.000 1.541 77 V CA -0.456 61.816 62.300 -0.047 0.000 1.160 77 V CB -0.539 31.237 31.823 -0.078 0.000 0.998 77 V HN 0.533 nan 8.190 nan 0.000 0.473 89 D N 1.063 121.386 120.400 -0.128 0.000 2.158 89 D HA -0.199 4.365 4.640 -0.126 0.000 0.197 89 D C 1.849 178.038 176.300 -0.185 0.000 0.995 89 D CA 1.884 55.806 54.000 -0.130 0.000 0.846 89 D CB -1.168 39.563 40.800 -0.115 0.000 0.941 89 D HN 0.400 nan 8.370 nan 0.000 0.456 90 c N 0.529 118.958 118.600 -0.285 0.000 2.413 90 c HA -0.160 4.334 4.570 -0.126 0.000 0.276 90 c C 3.157 177.021 174.090 -0.376 0.000 1.236 90 c CA 0.920 56.981 56.329 -0.446 0.000 1.735 90 c CB -1.160 40.898 42.510 -0.753 0.000 2.031 90 c HN 0.533 nan 8.230 nan 0.000 0.474 91 c N 0.711 119.168 118.600 -0.240 0.000 2.456 91 c HA 0.075 4.569 4.570 -0.126 0.000 0.279 91 c C 2.864 176.904 174.090 -0.083 0.000 1.427 91 c CA 0.761 57.023 56.329 -0.112 0.000 1.778 91 c CB -1.711 40.783 42.510 -0.027 0.000 1.842 91 c HN 0.721 nan 8.230 nan 0.000 0.531 92 A N 0.902 123.664 122.820 -0.098 0.000 1.929 92 A HA 0.176 4.420 4.320 -0.126 0.000 0.216 92 A C 1.669 179.215 177.584 -0.064 0.000 1.176 92 A CA 1.747 53.743 52.037 -0.067 0.000 0.628 92 A CB -0.501 18.459 19.000 -0.066 0.000 0.816 92 A HN 0.584 nan 8.150 nan 0.000 0.444 93 K N -1.028 119.316 120.400 -0.092 0.000 2.332 93 K HA 0.485 4.730 4.320 -0.126 0.000 0.246 93 K C 0.179 176.745 176.600 -0.056 0.000 1.066 93 K CA 0.314 56.555 56.287 -0.078 0.000 0.898 93 K CB -0.208 32.228 32.500 -0.106 0.000 1.192 93 K HN 0.431 nan 8.250 nan 0.000 0.509 94 Q N -1.170 118.607 119.800 -0.039 0.000 2.633 94 Q HA 0.374 4.638 4.340 -0.126 0.000 0.292 94 Q C 0.734 176.735 176.000 0.000 0.000 1.089 94 Q CA -0.140 55.658 55.803 -0.010 0.000 0.811 94 Q CB 1.370 30.110 28.738 0.003 0.000 1.472 94 Q HN 0.941 nan 8.270 nan 0.000 0.464 95 E N 0.262 120.482 120.200 0.033 0.000 2.840 95 E HA -0.301 3.973 4.350 -0.126 0.000 0.222 95 E C -1.167 175.452 176.600 0.032 0.000 0.868 95 E CA 3.146 59.579 56.400 0.055 0.000 1.266 95 E CB -1.373 28.365 29.700 0.064 0.000 1.318 95 E HN 0.541 nan 8.360 nan 0.000 0.486 96 P HA -0.119 nan 4.420 nan 0.000 0.212 96 P C 1.276 178.566 177.300 -0.017 0.000 1.180 96 P CA 2.829 65.936 63.100 0.013 0.000 0.906 96 P CB -0.330 31.384 31.700 0.023 0.000 0.782 97 E N 0.105 120.291 120.200 -0.024 0.000 2.130 97 E HA -0.319 3.955 4.350 -0.126 0.000 0.196 97 E C 2.257 178.797 176.600 -0.101 0.000 0.998 97 E CA 2.582 58.953 56.400 -0.048 0.000 0.806 97 E CB -1.852 27.822 29.700 -0.044 0.000 0.738 97 E HN 0.280 nan 8.360 nan 0.000 0.459 98 R N 1.084 121.518 120.500 -0.110 0.000 2.073 98 R HA -0.077 4.187 4.340 -0.126 0.000 0.234 98 R C 2.233 178.375 176.300 -0.263 0.000 1.134 98 R CA 1.931 57.907 56.100 -0.206 0.000 0.952 98 R CB -1.606 28.627 30.300 -0.111 0.000 0.850 98 R HN 0.726 nan 8.270 nan 0.000 0.433 99 N N -0.250 118.384 118.700 -0.110 0.000 2.142 99 N HA -0.168 4.496 4.740 -0.126 0.000 0.186 99 N C 1.402 176.846 175.510 -0.110 0.000 1.023 99 N CA 1.304 54.304 53.050 -0.083 0.000 0.852 99 N CB 0.019 38.356 38.487 -0.250 0.000 0.998 99 N HN 0.487 nan 8.380 nan 0.000 0.424 100 E N 0.876 121.021 120.200 -0.091 0.000 2.118 100 E HA -0.170 4.105 4.350 -0.126 0.000 0.195 100 E C 2.129 178.701 176.600 -0.047 0.000 0.992 100 E CA 0.375 56.750 56.400 -0.042 0.000 0.804 100 E CB -1.024 28.673 29.700 -0.005 0.000 0.741 100 E HN 0.432 nan 8.360 nan 0.000 0.458 101 c N 0.357 118.881 118.600 -0.127 0.000 2.393 101 c HA -0.207 4.288 4.570 -0.126 0.000 0.276 101 c C 2.567 176.656 174.090 -0.002 0.000 1.215 101 c CA 0.772 57.029 56.329 -0.121 0.000 1.743 101 c CB -1.356 40.939 42.510 -0.358 0.000 2.044 101 c HN 0.303 nan 8.230 nan 0.000 0.464 102 F N 1.035 120.932 119.950 -0.088 0.000 2.095 102 F HA -0.077 4.373 4.527 -0.128 0.000 0.298 102 F C 2.248 178.067 175.800 0.031 0.000 1.104 102 F CA 1.568 59.473 58.000 -0.159 0.000 1.232 102 F CB -1.104 37.449 39.000 -0.746 0.000 0.987 102 F HN 0.188 nan 8.300 nan 0.000 0.475 103 L N -0.598 120.757 121.223 0.220 0.000 2.079 103 L HA -0.274 3.990 4.340 -0.126 0.000 0.210 103 L C 2.428 179.377 176.870 0.131 0.000 1.081 103 L CA 1.456 56.411 54.840 0.191 0.000 0.752 103 L CB -0.714 41.390 42.059 0.075 0.000 0.896 103 L HN 0.249 nan 8.230 nan 0.000 0.433 104 Q N -1.081 118.760 119.800 0.067 0.000 2.297 104 Q HA -0.157 4.107 4.340 -0.126 0.000 0.204 104 Q C 1.393 177.280 176.000 -0.189 0.000 0.962 104 Q CA 0.923 56.688 55.803 -0.063 0.000 0.879 104 Q CB 0.128 28.777 28.738 -0.149 0.000 0.947 104 Q HN 0.614 nan 8.270 nan 0.000 0.462 105 H N -0.405 118.706 119.070 0.069 0.000 2.539 105 H HA 0.160 4.640 4.556 -0.126 0.000 0.269 105 H C -0.276 175.108 175.328 0.094 0.000 0.980 105 H CA -0.011 56.081 56.048 0.072 0.000 1.152 105 H CB 0.338 30.138 29.762 0.063 0.000 1.407 105 H HN -0.072 nan 8.280 nan 0.000 0.564 106 K N 1.423 121.920 120.400 0.162 0.000 2.436 106 K HA -0.003 4.241 4.320 -0.126 0.000 0.275 106 K C -0.406 176.263 176.600 0.114 0.000 0.999 106 K CA 0.166 56.519 56.287 0.110 0.000 0.980 106 K CB 0.458 32.954 32.500 -0.007 0.000 0.919 106 K HN 0.121 nan 8.250 nan 0.000 0.484 107 D N 1.867 122.320 120.400 0.088 0.000 2.381 107 D HA 0.085 4.650 4.640 -0.126 0.000 0.235 107 D C 0.054 176.401 176.300 0.077 0.000 1.068 107 D CA -0.333 53.712 54.000 0.075 0.000 0.832 107 D CB 1.018 41.848 40.800 0.050 0.000 1.101 107 D HN 0.373 nan 8.370 nan 0.000 0.515 108 D N 2.471 122.931 120.400 0.100 0.000 2.312 108 D HA -0.091 4.473 4.640 -0.126 0.000 0.211 108 D C 0.102 176.416 176.300 0.024 0.000 0.964 108 D CA 0.692 54.748 54.000 0.093 0.000 0.877 108 D CB 0.346 41.190 40.800 0.074 0.000 0.924 108 D HN 0.474 nan 8.370 nan 0.000 0.515 109 N N 0.676 119.380 118.700 0.006 0.000 2.703 109 N HA 0.114 4.778 4.740 -0.126 0.000 0.283 109 N C -2.760 172.737 175.510 -0.022 0.000 1.851 109 N CA -1.204 51.834 53.050 -0.019 0.000 0.826 109 N CB 1.387 39.866 38.487 -0.014 0.000 1.239 109 N HN -0.123 nan 8.380 nan 0.000 0.495 110 P HA -0.014 nan 4.420 nan 0.000 0.266 110 P C -0.532 176.749 177.300 -0.032 0.000 1.195 110 P CA -0.070 63.013 63.100 -0.028 0.000 0.768 110 P CB 0.733 32.407 31.700 -0.045 0.000 0.838 111 N N 3.426 122.117 118.700 -0.016 0.000 3.193 111 N HA 0.095 4.759 4.740 -0.126 0.000 0.312 111 N C -0.493 175.008 175.510 -0.015 0.000 1.261 111 N CA 0.135 53.177 53.050 -0.014 0.000 1.208 111 N CB -1.046 37.439 38.487 -0.003 0.000 1.471 111 N HN 0.376 nan 8.380 nan 0.000 0.548 112 L N 1.512 122.717 121.223 -0.031 0.000 2.334 112 L HA 0.534 4.798 4.340 -0.126 0.000 0.275 112 L C -1.621 175.234 176.870 -0.026 0.000 1.036 112 L CA -1.976 52.846 54.840 -0.031 0.000 0.807 112 L CB 1.059 43.083 42.059 -0.059 0.000 1.231 112 L HN 0.178 nan 8.230 nan 0.000 0.438 113 P HA 0.033 nan 4.420 nan 0.000 0.266 113 P C -0.203 177.088 177.300 -0.015 0.000 1.195 113 P CA -0.377 62.719 63.100 -0.006 0.000 0.768 113 P CB 0.474 32.178 31.700 0.006 0.000 0.838 114 R N 1.403 121.897 120.500 -0.010 0.000 2.756 114 R HA 0.363 4.627 4.340 -0.126 0.000 0.264 114 R C -0.229 176.069 176.300 -0.005 0.000 1.026 114 R CA 0.318 56.412 56.100 -0.010 0.000 1.121 114 R CB -0.994 29.306 30.300 -0.000 0.000 0.999 114 R HN 0.478 nan 8.270 nan 0.000 0.449 115 L N 4.308 125.527 121.223 -0.007 0.000 2.264 115 L HA 0.736 5.001 4.340 -0.126 0.000 0.287 115 L C 0.326 177.210 176.870 0.022 0.000 1.039 115 L CA -0.514 54.327 54.840 0.001 0.000 0.829 115 L CB 1.030 43.080 42.059 -0.016 0.000 1.211 115 L HN 0.777 nan 8.230 nan 0.000 0.427 116 V N 3.490 123.422 119.914 0.030 0.000 2.532 116 V HA 0.907 4.952 4.120 -0.126 0.000 0.295 116 V C 0.564 176.694 176.094 0.060 0.000 1.041 116 V CA 0.001 62.327 62.300 0.042 0.000 0.926 116 V CB 1.605 33.451 31.823 0.038 0.000 0.992 116 V HN 1.391 nan 8.190 nan 0.000 0.457 117 R N 5.642 126.187 120.500 0.074 0.000 2.295 117 R HA 0.756 5.020 4.340 -0.126 0.000 0.324 117 R C -2.406 173.954 176.300 0.099 0.000 0.968 117 R CA -1.458 54.705 56.100 0.105 0.000 0.837 117 R CB -0.061 30.317 30.300 0.130 0.000 1.133 117 R HN 0.857 nan 8.270 nan 0.000 0.450 118 P HA 0.263 nan 4.420 nan 0.000 0.271 118 P C 0.375 177.732 177.300 0.095 0.000 1.238 118 P CA 0.169 63.327 63.100 0.096 0.000 0.794 118 P CB 0.456 32.220 31.700 0.107 0.000 0.959 119 E N 0.305 120.548 120.200 0.073 0.000 2.437 119 E HA 0.013 4.287 4.350 -0.126 0.000 0.263 119 E C 1.421 178.065 176.600 0.073 0.000 1.030 119 E CA 0.043 56.480 56.400 0.061 0.000 0.934 119 E CB -0.434 29.294 29.700 0.046 0.000 0.943 119 E HN 0.293 nan 8.360 nan 0.000 0.444 120 V N 1.955 121.903 119.914 0.056 0.000 2.313 120 V HA -0.316 3.728 4.120 -0.126 0.000 0.253 120 V C 1.989 178.121 176.094 0.064 0.000 1.070 120 V CA 2.408 64.740 62.300 0.054 0.000 1.057 120 V CB -0.522 31.308 31.823 0.012 0.000 0.653 120 V HN 0.900 nan 8.190 nan 0.000 0.450 121 D N -0.121 120.310 120.400 0.051 0.000 2.104 121 D HA -0.133 4.431 4.640 -0.126 0.000 0.194 121 D C 2.160 178.491 176.300 0.051 0.000 0.994 121 D CA 1.575 55.604 54.000 0.048 0.000 0.830 121 D CB -0.263 40.561 40.800 0.039 0.000 0.959 121 D HN 0.348 nan 8.370 nan 0.000 0.452 122 V N 1.088 121.037 119.914 0.058 0.000 2.343 122 V HA -0.268 3.776 4.120 -0.126 0.000 0.247 122 V C 2.575 178.697 176.094 0.047 0.000 1.051 122 V CA 1.400 63.733 62.300 0.056 0.000 1.036 122 V CB -0.462 31.404 31.823 0.072 0.000 0.654 122 V HN 0.225 nan 8.190 nan 0.000 0.451 123 M N -0.709 118.946 119.600 0.093 0.000 2.065 123 M HA -0.239 4.165 4.480 -0.126 0.000 0.259 123 M C 2.456 178.647 176.300 -0.182 0.000 1.069 123 M CA 2.130 57.479 55.300 0.082 0.000 1.110 123 M CB -0.997 31.831 32.600 0.380 0.000 1.328 123 M HN 0.392 nan 8.290 nan 0.000 0.405 124 c N 0.241 118.830 118.600 -0.018 0.000 2.411 124 c HA -0.130 4.364 4.570 -0.126 0.000 0.279 124 c C 2.936 176.965 174.090 -0.103 0.000 1.288 124 c CA 1.391 57.684 56.329 -0.061 0.000 1.764 124 c CB -1.191 41.344 42.510 0.041 0.000 1.974 124 c HN 0.591 nan 8.230 nan 0.000 0.498 125 T N 1.037 115.569 114.554 -0.038 0.000 2.701 125 T HA -0.094 4.180 4.350 -0.126 0.000 0.263 125 T C 2.168 176.815 174.700 -0.088 0.000 1.040 125 T CA 1.676 63.771 62.100 -0.008 0.000 1.147 125 T CB -0.436 68.438 68.868 0.010 0.000 0.865 125 T HN 0.627 nan 8.240 nan 0.000 0.426 126 A N 0.961 123.690 122.820 -0.152 0.000 1.933 126 A HA -0.025 4.219 4.320 -0.126 0.000 0.218 126 A C 2.010 179.363 177.584 -0.384 0.000 1.175 126 A CA 1.340 53.276 52.037 -0.169 0.000 0.628 126 A CB -0.855 18.122 19.000 -0.038 0.000 0.814 126 A HN 0.487 nan 8.150 nan 0.000 0.444 127 F N 0.232 119.585 119.950 -0.996 0.000 2.084 127 F HA -0.121 4.332 4.527 -0.125 0.000 0.296 127 F C 2.387 177.928 175.800 -0.432 0.000 1.111 127 F CA 1.956 59.293 58.000 -1.105 0.000 1.224 127 F CB -0.580 37.552 39.000 -1.447 0.000 0.991 127 F HN 0.335 nan 8.300 nan 0.000 0.471 128 H N -0.142 118.607 119.070 -0.535 0.000 2.321 128 H HA -0.138 4.342 4.556 -0.125 0.000 0.300 128 H C 1.920 177.052 175.328 -0.327 0.000 1.087 128 H CA 1.818 57.580 56.048 -0.477 0.000 1.319 128 H CB -0.849 28.778 29.762 -0.225 0.000 1.379 128 H HN 0.374 nan 8.280 nan 0.000 0.501 129 D N 0.296 120.645 120.400 -0.086 0.000 2.088 129 D HA -0.143 4.421 4.640 -0.126 0.000 0.191 129 D C 0.596 176.849 176.300 -0.078 0.000 0.992 129 D CA 1.050 55.010 54.000 -0.066 0.000 0.831 129 D CB 0.042 40.820 40.800 -0.036 0.000 0.973 129 D HN 0.067 nan 8.370 nan 0.000 0.447 130 N N -0.238 118.416 118.700 -0.076 0.000 2.531 130 N HA 0.071 4.735 4.740 -0.126 0.000 0.268 130 N C -0.252 175.241 175.510 -0.029 0.000 1.023 130 N CA -0.159 52.874 53.050 -0.028 0.000 0.896 130 N CB 1.525 40.035 38.487 0.038 0.000 1.233 130 N HN 0.214 nan 8.380 nan 0.000 0.512 131 E N 2.253 122.407 120.200 -0.077 0.000 2.086 131 E HA -0.069 4.205 4.350 -0.126 0.000 0.190 131 E C 0.480 177.161 176.600 0.135 0.000 0.975 131 E CA 0.866 57.237 56.400 -0.048 0.000 0.813 131 E CB 0.393 29.991 29.700 -0.169 0.000 0.768 131 E HN 0.496 nan 8.360 nan 0.000 0.457 132 E N 0.187 120.448 120.200 0.102 0.000 2.106 132 E HA -0.132 4.142 4.350 -0.126 0.000 0.192 132 E C 2.109 178.812 176.600 0.172 0.000 0.984 132 E CA 1.315 57.794 56.400 0.130 0.000 0.806 132 E CB -0.592 29.168 29.700 0.100 0.000 0.750 132 E HN 0.224 nan 8.360 nan 0.000 0.458 133 T N 1.179 115.841 114.554 0.179 0.000 2.812 133 T HA -0.076 4.198 4.350 -0.126 0.000 0.264 133 T C 1.503 176.313 174.700 0.183 0.000 1.042 133 T CA 0.728 62.958 62.100 0.217 0.000 1.140 133 T CB -0.389 68.601 68.868 0.203 0.000 0.870 133 T HN 0.098 nan 8.240 nan 0.000 0.445 134 F N 1.336 121.315 119.950 0.048 0.000 2.269 134 F HA 0.083 4.537 4.527 -0.123 0.000 0.301 134 F C 1.743 177.586 175.800 0.072 0.000 1.082 134 F CA 0.849 58.865 58.000 0.027 0.000 1.360 134 F CB -0.258 38.770 39.000 0.047 0.000 1.041 134 F HN 0.080 nan 8.300 nan 0.000 0.512 135 L N -0.743 120.578 121.223 0.164 0.000 2.202 135 L HA -0.078 4.187 4.340 -0.126 0.000 0.205 135 L C 2.298 179.220 176.870 0.087 0.000 1.083 135 L CA 0.740 55.652 54.840 0.120 0.000 0.790 135 L CB -0.533 41.641 42.059 0.193 0.000 0.942 135 L HN -0.074 nan 8.230 nan 0.000 0.452 136 K N 0.414 120.885 120.400 0.118 0.000 2.147 136 K HA -0.182 4.062 4.320 -0.126 0.000 0.205 136 K C 2.333 178.979 176.600 0.075 0.000 1.049 136 K CA 1.752 58.144 56.287 0.175 0.000 0.936 136 K CB -0.013 32.689 32.500 0.337 0.000 0.722 136 K HN 0.197 nan 8.250 nan 0.000 0.446 137 K N -0.385 119.884 120.400 -0.219 0.000 2.155 137 K HA -0.134 4.110 4.320 -0.126 0.000 0.203 137 K C 1.968 178.434 176.600 -0.224 0.000 1.052 137 K CA 1.070 57.058 56.287 -0.500 0.000 0.948 137 K CB -1.189 30.902 32.500 -0.683 0.000 0.728 137 K HN 0.420 nan 8.250 nan 0.000 0.448 138 Y N 1.660 121.743 120.300 -0.361 0.000 2.163 138 Y HA 0.095 4.570 4.550 -0.125 0.000 0.288 138 Y C 2.017 177.719 175.900 -0.329 0.000 1.136 138 Y CA 1.613 59.441 58.100 -0.453 0.000 1.147 138 Y CB -0.287 37.744 38.460 -0.715 0.000 0.987 138 Y HN 0.049 nan 8.280 nan 0.000 0.509 139 L N -0.833 120.251 121.223 -0.232 0.000 2.012 139 L HA -0.258 4.006 4.340 -0.126 0.000 0.210 139 L C 2.433 179.157 176.870 -0.244 0.000 1.073 139 L CA 1.991 56.663 54.840 -0.280 0.000 0.748 139 L CB -1.096 40.923 42.059 -0.066 0.000 0.891 139 L HN 0.362 nan 8.230 nan 0.000 0.431 140 Y N 1.308 121.496 120.300 -0.187 0.000 2.097 140 Y HA -0.279 4.199 4.550 -0.120 0.000 0.282 140 Y C 2.609 178.407 175.900 -0.170 0.000 1.152 140 Y CA 1.763 59.803 58.100 -0.100 0.000 1.136 140 Y CB -0.188 38.321 38.460 0.081 0.000 0.975 140 Y HN 0.134 nan 8.280 nan 0.000 0.498 141 E N -0.022 119.982 120.200 -0.328 0.000 2.265 141 E HA -0.153 4.121 4.350 -0.126 0.000 0.196 141 E C 2.143 178.495 176.600 -0.413 0.000 0.996 141 E CA 1.061 57.221 56.400 -0.399 0.000 0.832 141 E CB -0.013 29.546 29.700 -0.236 0.000 0.756 141 E HN 0.546 nan 8.360 nan 0.000 0.491 142 I N 0.366 120.643 120.570 -0.488 0.000 2.429 142 I HA -0.036 4.058 4.170 -0.126 0.000 0.247 142 I C 2.389 178.326 176.117 -0.300 0.000 1.099 142 I CA 0.655 61.696 61.300 -0.432 0.000 1.422 142 I CB -1.363 36.179 38.000 -0.763 0.000 1.112 142 I HN -0.089 nan 8.210 nan 0.000 0.430 143 A N 2.143 124.753 122.820 -0.351 0.000 1.933 143 A HA -0.206 4.038 4.320 -0.126 0.000 0.218 143 A C 2.400 179.848 177.584 -0.227 0.000 1.175 143 A CA 1.682 53.570 52.037 -0.248 0.000 0.628 143 A CB -0.620 18.233 19.000 -0.244 0.000 0.814 143 A HN 0.530 nan 8.150 nan 0.000 0.444 144 R N -0.891 119.411 120.500 -0.331 0.000 2.148 144 R HA 0.032 4.296 4.340 -0.126 0.000 0.223 144 R C 1.916 178.076 176.300 -0.232 0.000 1.088 144 R CA 1.243 57.166 56.100 -0.295 0.000 0.985 144 R CB -0.312 29.724 30.300 -0.440 0.000 0.880 144 R HN 0.413 nan 8.270 nan 0.000 0.451 145 R N -0.193 120.141 120.500 -0.277 0.000 2.173 145 R HA 0.098 4.362 4.340 -0.126 0.000 0.208 145 R C 0.149 176.187 176.300 -0.437 0.000 1.035 145 R CA 0.520 56.406 56.100 -0.356 0.000 1.004 145 R CB 0.288 30.315 30.300 -0.455 0.000 0.917 145 R HN 0.335 nan 8.270 nan 0.000 0.462 146 H N 0.621 119.662 119.070 -0.047 0.000 2.340 146 H HA 0.169 4.651 4.556 -0.124 0.000 0.233 146 H C -1.917 173.440 175.328 0.048 0.000 1.435 146 H CA -2.028 54.056 56.048 0.060 0.000 1.389 146 H CB 1.223 31.090 29.762 0.175 0.000 1.491 146 H HN 0.044 nan 8.280 nan 0.000 0.518 147 P HA -0.174 nan 4.420 nan 0.000 0.224 147 P C 0.239 177.346 177.300 -0.323 0.000 1.142 147 P CA 1.275 64.285 63.100 -0.151 0.000 0.778 147 P CB 0.070 31.649 31.700 -0.202 0.000 0.764 148 Y N -3.044 117.304 120.300 0.080 0.000 2.612 148 Y HA 0.305 4.785 4.550 -0.118 0.000 0.250 148 Y C 0.939 176.905 175.900 0.109 0.000 1.175 148 Y CA -1.130 57.007 58.100 0.061 0.000 1.205 148 Y CB -0.438 38.035 38.460 0.022 0.000 1.201 148 Y HN -0.234 nan 8.280 nan 0.000 0.532 149 F N 1.160 121.181 119.950 0.119 0.000 2.629 149 F HA -0.098 4.393 4.527 -0.059 0.000 0.377 149 F C 0.463 176.367 175.800 0.174 0.000 1.101 149 F CA -0.532 57.527 58.000 0.099 0.000 1.301 149 F CB 0.247 39.252 39.000 0.009 0.000 1.062 149 F HN 0.085 nan 8.300 nan 0.000 0.583 150 Y N 7.345 127.679 120.300 0.058 0.000 2.784 150 Y HA 0.218 4.696 4.550 -0.120 0.000 0.355 150 Y C 1.051 177.133 175.900 0.303 0.000 1.198 150 Y CA -0.694 57.495 58.100 0.149 0.000 1.588 150 Y CB -0.121 38.392 38.460 0.088 0.000 1.220 150 Y HN 0.755 nan 8.280 nan 0.000 0.517 151 A N 7.725 130.700 122.820 0.258 0.000 1.870 151 A HA -0.242 4.002 4.320 -0.126 0.000 0.219 151 A C -0.234 177.338 177.584 -0.020 0.000 1.224 151 A CA 2.156 54.241 52.037 0.081 0.000 0.650 151 A CB -1.846 17.146 19.000 -0.013 0.000 0.836 151 A HN 0.635 nan 8.150 nan 0.000 0.454 152 P HA -0.157 nan 4.420 nan 0.000 0.216 152 P C 1.272 178.511 177.300 -0.101 0.000 1.150 152 P CA 1.437 64.399 63.100 -0.231 0.000 0.843 152 P CB -0.050 31.393 31.700 -0.427 0.000 0.787 153 E N -1.071 119.066 120.200 -0.106 0.000 2.208 153 E HA -0.098 4.176 4.350 -0.126 0.000 0.193 153 E C 1.824 178.804 176.600 0.633 0.000 0.988 153 E CA 0.559 57.127 56.400 0.279 0.000 0.828 153 E CB -0.764 29.197 29.700 0.435 0.000 0.763 153 E HN 0.176 nan 8.360 nan 0.000 0.478 154 L N 0.761 122.303 121.223 0.531 0.000 2.093 154 L HA -0.091 4.173 4.340 -0.126 0.000 0.208 154 L C 2.079 179.088 176.870 0.232 0.000 1.085 154 L CA 1.330 56.354 54.840 0.307 0.000 0.755 154 L CB -0.572 41.448 42.059 -0.064 0.000 0.904 154 L HN 0.064 nan 8.230 nan 0.000 0.435 155 L N -1.604 119.717 121.223 0.163 0.000 2.191 155 L HA -0.212 4.052 4.340 -0.126 0.000 0.212 155 L C 2.408 179.358 176.870 0.134 0.000 1.103 155 L CA 1.195 56.102 54.840 0.112 0.000 0.769 155 L CB -0.620 41.476 42.059 0.062 0.000 0.908 155 L HN 0.341 nan 8.230 nan 0.000 0.438 156 F N 0.185 120.148 119.950 0.022 0.000 2.206 156 F HA -0.149 4.299 4.527 -0.132 0.000 0.298 156 F C 2.019 177.738 175.800 -0.136 0.000 1.090 156 F CA 1.211 59.145 58.000 -0.110 0.000 1.323 156 F CB -0.289 38.561 39.000 -0.251 0.000 1.028 156 F HN -0.127 nan 8.300 nan 0.000 0.492 157 F N 0.438 120.347 119.950 -0.068 0.000 2.259 157 F HA -0.012 4.440 4.527 -0.124 0.000 0.298 157 F C 2.584 178.318 175.800 -0.109 0.000 1.088 157 F CA 1.032 58.953 58.000 -0.132 0.000 1.358 157 F CB -1.122 37.953 39.000 0.124 0.000 1.040 157 F HN 0.077 nan 8.300 nan 0.000 0.505 158 A N 0.239 123.159 122.820 0.167 0.000 1.883 158 A HA -0.235 4.009 4.320 -0.126 0.000 0.217 158 A C 2.232 179.814 177.584 -0.004 0.000 1.186 158 A CA 1.803 53.893 52.037 0.089 0.000 0.624 158 A CB -0.654 18.428 19.000 0.137 0.000 0.822 158 A HN 0.292 nan 8.150 nan 0.000 0.444 159 K N -1.125 119.234 120.400 -0.068 0.000 2.097 159 K HA -0.110 4.134 4.320 -0.126 0.000 0.206 159 K C 2.368 178.877 176.600 -0.152 0.000 1.049 159 K CA 1.349 57.581 56.287 -0.091 0.000 0.933 159 K CB -0.139 32.294 32.500 -0.110 0.000 0.717 159 K HN 0.407 nan 8.250 nan 0.000 0.442 160 R N -0.425 119.902 120.500 -0.288 0.000 2.115 160 R HA -0.144 4.120 4.340 -0.126 0.000 0.230 160 R C 2.137 178.364 176.300 -0.122 0.000 1.111 160 R CA 1.115 57.047 56.100 -0.279 0.000 0.976 160 R CB -0.151 29.868 30.300 -0.467 0.000 0.870 160 R HN 0.210 nan 8.270 nan 0.000 0.445 161 Y N 1.278 121.432 120.300 -0.244 0.000 2.163 161 Y HA -0.202 4.274 4.550 -0.123 0.000 0.288 161 Y C 2.183 178.004 175.900 -0.133 0.000 1.136 161 Y CA 1.667 59.603 58.100 -0.272 0.000 1.147 161 Y CB -0.041 38.017 38.460 -0.671 0.000 0.987 161 Y HN -0.118 nan 8.280 nan 0.000 0.509 162 K N -0.138 120.244 120.400 -0.031 0.000 2.032 162 K HA -0.211 4.033 4.320 -0.126 0.000 0.209 162 K C 2.246 178.790 176.600 -0.092 0.000 1.048 162 K CA 1.311 57.574 56.287 -0.039 0.000 0.927 162 K CB -0.454 32.099 32.500 0.088 0.000 0.712 162 K HN 0.386 nan 8.250 nan 0.000 0.441 163 A N 0.887 123.660 122.820 -0.078 0.000 2.024 163 A HA -0.152 4.092 4.320 -0.126 0.000 0.220 163 A C 2.201 179.700 177.584 -0.141 0.000 1.164 163 A CA 1.900 53.891 52.037 -0.077 0.000 0.643 163 A CB -0.589 18.364 19.000 -0.078 0.000 0.806 163 A HN 0.479 nan 8.150 nan 0.000 0.451 164 A N -0.858 121.824 122.820 -0.230 0.000 1.841 164 A HA 0.036 4.280 4.320 -0.126 0.000 0.214 164 A C 1.952 179.263 177.584 -0.454 0.000 1.195 164 A CA 1.506 53.333 52.037 -0.351 0.000 0.611 164 A CB -0.766 17.947 19.000 -0.478 0.000 0.835 164 A HN 0.457 nan 8.150 nan 0.000 0.443 165 F N 0.599 120.191 119.950 -0.596 0.000 2.113 165 F HA -0.121 4.329 4.527 -0.129 0.000 0.297 165 F C 2.803 178.328 175.800 -0.458 0.000 1.103 165 F CA 1.859 59.412 58.000 -0.745 0.000 1.248 165 F CB -0.930 37.136 39.000 -1.556 0.000 0.999 165 F HN 0.125 nan 8.300 nan 0.000 0.475 166 T N -0.793 113.693 114.554 -0.114 0.000 2.778 166 T HA -0.252 4.022 4.350 -0.126 0.000 0.269 166 T C 1.841 176.604 174.700 0.105 0.000 1.050 166 T CA 1.771 63.996 62.100 0.209 0.000 1.137 166 T CB -0.248 68.749 68.868 0.217 0.000 0.860 166 T HN 0.377 nan 8.240 nan 0.000 0.468 167 E N -0.545 119.650 120.200 -0.009 0.000 2.057 167 E HA -0.048 4.226 4.350 -0.126 0.000 0.190 167 E C 2.199 178.778 176.600 -0.035 0.000 0.969 167 E CA 0.565 56.955 56.400 -0.017 0.000 0.812 167 E CB -0.035 29.636 29.700 -0.049 0.000 0.777 167 E HN 0.401 nan 8.360 nan 0.000 0.455 168 c N 0.578 119.113 118.600 -0.107 0.000 2.432 168 c HA -0.055 4.439 4.570 -0.126 0.000 0.280 168 c C 2.631 176.684 174.090 -0.063 0.000 1.353 168 c CA 0.144 56.403 56.329 -0.118 0.000 1.766 168 c CB -0.891 41.483 42.510 -0.225 0.000 1.924 168 c HN 0.622 nan 8.230 nan 0.000 0.509 169 c N 0.935 119.523 118.600 -0.019 0.000 2.472 169 c HA -0.051 4.443 4.570 -0.126 0.000 0.278 169 c C 1.761 175.933 174.090 0.136 0.000 1.447 169 c CA 0.612 56.981 56.329 0.066 0.000 1.773 169 c CB -1.826 40.730 42.510 0.077 0.000 1.793 169 c HN 0.768 nan 8.230 nan 0.000 0.544 170 Q N -0.242 119.622 119.800 0.107 0.000 2.490 170 Q HA 0.669 4.933 4.340 -0.126 0.000 0.397 170 Q C -0.309 175.715 176.000 0.040 0.000 0.937 170 Q CA -0.136 55.720 55.803 0.089 0.000 1.108 170 Q CB 0.457 29.254 28.738 0.098 0.000 1.336 170 Q HN 0.417 nan 8.270 nan 0.000 0.410 171 A N 0.305 123.139 122.820 0.024 0.000 2.548 171 A HA 0.878 5.122 4.320 -0.126 0.000 0.262 171 A C 0.580 178.167 177.584 0.004 0.000 1.271 171 A CA -0.141 51.899 52.037 0.005 0.000 0.839 171 A CB 0.391 19.384 19.000 -0.012 0.000 1.381 171 A HN 0.385 nan 8.150 nan 0.000 0.468 172 A N -1.079 121.739 122.820 -0.003 0.000 1.874 172 A HA 0.283 4.527 4.320 -0.126 0.000 0.214 172 A C 0.438 178.020 177.584 -0.004 0.000 1.189 172 A CA 2.053 54.088 52.037 -0.002 0.000 0.615 172 A CB -0.217 18.781 19.000 -0.004 0.000 0.830 172 A HN 0.688 nan 8.150 nan 0.000 0.443 173 D N -1.385 119.009 120.400 -0.010 0.000 2.402 173 D HA 0.341 4.905 4.640 -0.126 0.000 0.252 173 D C 0.652 176.937 176.300 -0.025 0.000 1.294 173 D CA -0.380 53.612 54.000 -0.013 0.000 0.948 173 D CB 0.978 41.770 40.800 -0.013 0.000 1.202 173 D HN 0.211 nan 8.370 nan 0.000 0.561 174 K N 1.963 122.347 120.400 -0.027 0.000 2.031 174 K HA -0.019 4.225 4.320 -0.126 0.000 0.205 174 K C 1.955 178.516 176.600 -0.065 0.000 1.049 174 K CA 0.939 57.195 56.287 -0.051 0.000 0.939 174 K CB -0.128 32.347 32.500 -0.042 0.000 0.717 174 K HN 0.337 nan 8.250 nan 0.000 0.438 175 A N 2.192 124.987 122.820 -0.042 0.000 1.940 175 A HA -0.267 3.977 4.320 -0.126 0.000 0.221 175 A C 2.482 180.037 177.584 -0.047 0.000 1.190 175 A CA 2.415 54.429 52.037 -0.039 0.000 0.647 175 A CB -0.894 18.095 19.000 -0.018 0.000 0.821 175 A HN 0.420 nan 8.150 nan 0.000 0.457 176 A N -2.002 120.794 122.820 -0.041 0.000 1.968 176 A HA -0.065 4.179 4.320 -0.126 0.000 0.217 176 A C 2.352 179.903 177.584 -0.054 0.000 1.169 176 A CA 1.563 53.577 52.037 -0.039 0.000 0.638 176 A CB -1.068 17.915 19.000 -0.028 0.000 0.812 176 A HN 0.860 nan 8.150 nan 0.000 0.446 177 c N -1.655 116.903 118.600 -0.071 0.000 2.519 177 c HA 0.235 4.730 4.570 -0.126 0.000 0.281 177 c C 2.365 176.371 174.090 -0.140 0.000 1.331 177 c CA 1.011 57.285 56.329 -0.091 0.000 1.725 177 c CB -1.046 41.412 42.510 -0.087 0.000 2.079 177 c HN 0.543 nan 8.230 nan 0.000 0.496 178 L N 0.597 121.711 121.223 -0.181 0.000 2.071 178 L HA 0.207 4.472 4.340 -0.126 0.000 0.201 178 L C 2.386 179.127 176.870 -0.214 0.000 1.076 178 L CA 1.619 56.288 54.840 -0.284 0.000 0.755 178 L CB -0.754 41.064 42.059 -0.400 0.000 0.915 178 L HN 0.316 nan 8.230 nan 0.000 0.445 179 L N -0.143 120.997 121.223 -0.138 0.000 2.010 179 L HA -0.273 3.991 4.340 -0.126 0.000 0.219 179 L C -0.188 176.646 176.870 -0.060 0.000 1.077 179 L CA 2.026 56.818 54.840 -0.079 0.000 0.773 179 L CB -2.213 39.819 42.059 -0.044 0.000 0.892 179 L HN 0.272 nan 8.230 nan 0.000 0.436 180 P HA -0.185 nan 4.420 nan 0.000 0.211 180 P C 1.346 178.624 177.300 -0.036 0.000 1.179 180 P CA 1.421 64.500 63.100 -0.035 0.000 0.910 180 P CB -0.047 31.632 31.700 -0.035 0.000 0.785 181 K N -0.655 119.704 120.400 -0.068 0.000 2.160 181 K HA -0.143 4.101 4.320 -0.126 0.000 0.206 181 K C 2.031 178.602 176.600 -0.049 0.000 1.047 181 K CA 1.176 57.422 56.287 -0.069 0.000 0.930 181 K CB -0.739 31.684 32.500 -0.128 0.000 0.720 181 K HN 0.202 nan 8.250 nan 0.000 0.450 182 L N 0.708 121.890 121.223 -0.068 0.000 2.179 182 L HA -0.141 4.123 4.340 -0.126 0.000 0.208 182 L C 1.800 178.704 176.870 0.056 0.000 1.096 182 L CA 0.780 55.619 54.840 -0.002 0.000 0.779 182 L CB -0.235 41.806 42.059 -0.029 0.000 0.922 182 L HN 0.140 nan 8.230 nan 0.000 0.443 183 D N -0.007 120.412 120.400 0.033 0.000 2.103 183 D HA -0.213 4.351 4.640 -0.126 0.000 0.199 183 D C 1.932 178.270 176.300 0.063 0.000 0.978 183 D CA 1.044 55.072 54.000 0.047 0.000 0.829 183 D CB 0.047 40.865 40.800 0.031 0.000 0.981 183 D HN 0.334 nan 8.370 nan 0.000 0.464 184 E N 0.411 120.646 120.200 0.058 0.000 2.118 184 E HA -0.154 4.120 4.350 -0.126 0.000 0.195 184 E C 2.280 178.954 176.600 0.124 0.000 0.992 184 E CA 0.568 57.016 56.400 0.080 0.000 0.804 184 E CB -0.005 29.734 29.700 0.066 0.000 0.741 184 E HN 0.218 nan 8.360 nan 0.000 0.458 185 L N 0.099 121.402 121.223 0.133 0.000 2.072 185 L HA -0.129 4.135 4.340 -0.126 0.000 0.205 185 L C 2.694 179.643 176.870 0.132 0.000 1.079 185 L CA 0.600 55.555 54.840 0.193 0.000 0.752 185 L CB -0.287 41.904 42.059 0.221 0.000 0.906 185 L HN 0.069 nan 8.230 nan 0.000 0.436 186 R N 0.289 120.852 120.500 0.106 0.000 2.070 186 R HA -0.143 4.121 4.340 -0.126 0.000 0.233 186 R C 1.789 178.118 176.300 0.048 0.000 1.137 186 R CA 1.448 57.589 56.100 0.069 0.000 0.945 186 R CB -0.987 29.358 30.300 0.075 0.000 0.845 186 R HN 0.394 nan 8.270 nan 0.000 0.430 187 D N 0.693 121.133 120.400 0.066 0.000 2.088 187 D HA -0.194 4.370 4.640 -0.126 0.000 0.191 187 D C 1.781 178.122 176.300 0.068 0.000 0.992 187 D CA 1.284 55.322 54.000 0.063 0.000 0.831 187 D CB -0.420 40.420 40.800 0.067 0.000 0.973 187 D HN 0.377 nan 8.370 nan 0.000 0.447 188 E N 0.403 120.673 120.200 0.117 0.000 2.219 188 E HA -0.161 4.113 4.350 -0.126 0.000 0.198 188 E C 2.027 178.687 176.600 0.101 0.000 0.998 188 E CA 1.487 57.999 56.400 0.187 0.000 0.818 188 E CB -0.331 29.574 29.700 0.343 0.000 0.741 188 E HN 0.283 nan 8.360 nan 0.000 0.477 189 G N 0.490 109.244 108.800 -0.076 0.000 2.421 189 G HA2 -0.201 3.683 3.960 -0.126 0.000 0.217 189 G HA3 -0.201 3.683 3.960 -0.126 0.000 0.217 189 G C 1.428 176.235 174.900 -0.155 0.000 1.143 189 G CA 0.598 45.515 45.100 -0.305 0.000 0.784 189 G HN 0.170 nan 8.290 nan 0.000 0.541 190 K N 0.537 120.879 120.400 -0.095 0.000 2.062 190 K HA 0.154 4.398 4.320 -0.126 0.000 0.205 190 K C 2.965 179.521 176.600 -0.074 0.000 1.051 190 K CA 0.804 57.034 56.287 -0.094 0.000 0.941 190 K CB -0.176 32.329 32.500 0.008 0.000 0.719 190 K HN 0.224 nan 8.250 nan 0.000 0.440 191 A N 1.354 124.168 122.820 -0.010 0.000 1.883 191 A HA -0.240 4.004 4.320 -0.126 0.000 0.217 191 A C 2.273 179.839 177.584 -0.030 0.000 1.186 191 A CA 2.286 54.339 52.037 0.026 0.000 0.624 191 A CB -0.911 18.134 19.000 0.075 0.000 0.822 191 A HN 0.312 nan 8.150 nan 0.000 0.444 192 S N -0.589 115.081 115.700 -0.051 0.000 2.359 192 S HA -0.200 4.194 4.470 -0.126 0.000 0.224 192 S C 2.355 176.743 174.600 -0.354 0.000 1.035 192 S CA 2.210 60.336 58.200 -0.122 0.000 1.018 192 S CB -0.625 62.550 63.200 -0.042 0.000 0.876 192 S HN 0.707 nan 8.310 nan 0.000 0.448 193 S N 0.828 116.217 115.700 -0.518 0.000 2.374 193 S HA -0.097 4.297 4.470 -0.126 0.000 0.227 193 S C 2.080 176.551 174.600 -0.215 0.000 1.037 193 S CA 1.713 59.625 58.200 -0.480 0.000 1.024 193 S CB -0.965 61.980 63.200 -0.424 0.000 0.861 193 S HN 0.753 nan 8.310 nan 0.000 0.456 194 A N 1.336 124.067 122.820 -0.147 0.000 1.858 194 A HA -0.078 4.166 4.320 -0.126 0.000 0.216 194 A C 2.179 179.681 177.584 -0.136 0.000 1.190 194 A CA 1.705 53.678 52.037 -0.107 0.000 0.617 194 A CB -0.748 18.210 19.000 -0.070 0.000 0.827 194 A HN 0.624 nan 8.150 nan 0.000 0.443 195 K N -1.121 119.204 120.400 -0.125 0.000 2.044 195 K HA -0.261 3.984 4.320 -0.126 0.000 0.210 195 K C 2.399 178.871 176.600 -0.213 0.000 1.049 195 K CA 1.915 58.113 56.287 -0.147 0.000 0.927 195 K CB -0.140 32.303 32.500 -0.095 0.000 0.713 195 K HN 0.502 nan 8.250 nan 0.000 0.443 196 Q N 0.960 120.637 119.800 -0.205 0.000 2.119 196 Q HA -0.145 4.119 4.340 -0.126 0.000 0.201 196 Q C 1.882 177.776 176.000 -0.176 0.000 0.972 196 Q CA 1.446 57.123 55.803 -0.210 0.000 0.847 196 Q CB -0.077 28.563 28.738 -0.163 0.000 0.903 196 Q HN 0.038 nan 8.270 nan 0.000 0.433 197 R N -0.366 120.037 120.500 -0.163 0.000 2.127 197 R HA -0.105 4.159 4.340 -0.126 0.000 0.238 197 R C 1.875 178.037 176.300 -0.229 0.000 1.134 197 R CA 1.126 57.101 56.100 -0.209 0.000 0.975 197 R CB -0.727 29.465 30.300 -0.180 0.000 0.865 197 R HN 0.413 nan 8.270 nan 0.000 0.447 198 L N 0.712 121.803 121.223 -0.220 0.000 2.027 198 L HA -0.087 4.177 4.340 -0.126 0.000 0.206 198 L C 1.613 178.335 176.870 -0.246 0.000 1.074 198 L CA 1.877 56.578 54.840 -0.231 0.000 0.745 198 L CB -0.420 41.477 42.059 -0.271 0.000 0.898 198 L HN 0.084 nan 8.230 nan 0.000 0.433 199 K N -1.096 119.127 120.400 -0.295 0.000 2.063 199 K HA -0.198 4.046 4.320 -0.126 0.000 0.208 199 K C 2.099 178.626 176.600 -0.123 0.000 1.048 199 K CA 1.830 57.977 56.287 -0.234 0.000 0.928 199 K CB -0.615 31.680 32.500 -0.341 0.000 0.713 199 K HN 0.451 nan 8.250 nan 0.000 0.442 200 c N 0.389 118.911 118.600 -0.131 0.000 2.440 200 c HA -0.020 4.474 4.570 -0.126 0.000 0.278 200 c C 2.909 176.952 174.090 -0.079 0.000 1.295 200 c CA 0.632 56.913 56.329 -0.080 0.000 1.738 200 c CB -0.845 41.633 42.510 -0.053 0.000 1.987 200 c HN 0.530 nan 8.230 nan 0.000 0.492 201 A N 0.755 123.507 122.820 -0.114 0.000 1.898 201 A HA -0.123 4.121 4.320 -0.126 0.000 0.216 201 A C 2.251 179.892 177.584 0.095 0.000 1.181 201 A CA 2.185 54.192 52.037 -0.049 0.000 0.620 201 A CB -0.758 18.207 19.000 -0.058 0.000 0.819 201 A HN 0.547 nan 8.150 nan 0.000 0.442 202 S N 0.101 115.861 115.700 0.100 0.000 2.353 202 S HA -0.141 4.253 4.470 -0.126 0.000 0.222 202 S C 1.871 176.609 174.600 0.229 0.000 1.035 202 S CA 1.575 59.908 58.200 0.222 0.000 1.025 202 S CB -0.528 62.720 63.200 0.080 0.000 0.902 202 S HN 0.489 nan 8.310 nan 0.000 0.440 203 L N 1.061 122.350 121.223 0.109 0.000 1.994 203 L HA -0.181 4.083 4.340 -0.126 0.000 0.208 203 L C 2.828 179.723 176.870 0.043 0.000 1.071 203 L CA 1.427 56.294 54.840 0.045 0.000 0.745 203 L CB -0.463 41.542 42.059 -0.090 0.000 0.892 203 L HN 0.346 nan 8.230 nan 0.000 0.431 204 Q N -0.499 119.315 119.800 0.023 0.000 2.172 204 Q HA -0.156 4.108 4.340 -0.126 0.000 0.200 204 Q C 1.923 177.888 176.000 -0.059 0.000 0.964 204 Q CA 1.194 56.998 55.803 0.002 0.000 0.855 204 Q CB 0.201 28.945 28.738 0.011 0.000 0.918 204 Q HN 0.434 nan 8.270 nan 0.000 0.444 205 K N -1.327 119.004 120.400 -0.116 0.000 2.354 205 K HA 0.104 4.348 4.320 -0.126 0.000 0.194 205 K C 0.685 176.908 176.600 -0.628 0.000 1.045 205 K CA 0.334 56.389 56.287 -0.387 0.000 1.026 205 K CB 0.622 32.798 32.500 -0.540 0.000 0.866 205 K HN 0.074 nan 8.250 nan 0.000 0.530 206 F N 0.252 120.205 119.950 0.005 0.000 2.752 206 F HA 0.282 4.727 4.527 -0.136 0.000 0.310 206 F C 0.816 176.635 175.800 0.031 0.000 1.097 206 F CA 0.061 58.071 58.000 0.017 0.000 1.238 206 F CB 1.374 40.384 39.000 0.017 0.000 1.061 206 F HN 0.025 nan 8.300 nan 0.000 0.591 207 G N 1.305 110.208 108.800 0.171 0.000 2.629 207 G HA2 -0.157 3.727 3.960 -0.126 0.000 0.686 207 G HA3 -0.157 3.727 3.960 -0.126 0.000 0.686 207 G C 0.409 175.400 174.900 0.151 0.000 1.232 207 G CA -0.245 44.930 45.100 0.125 0.000 0.803 207 G HN 0.373 nan 8.290 nan 0.000 0.638 208 E N 0.186 120.455 120.200 0.115 0.000 2.268 208 E HA -0.109 4.165 4.350 -0.126 0.000 0.195 208 E C 2.166 178.884 176.600 0.196 0.000 0.995 208 E CA 1.083 57.570 56.400 0.144 0.000 0.836 208 E CB 0.073 29.823 29.700 0.083 0.000 0.763 208 E HN 0.600 nan 8.360 nan 0.000 0.491 209 R N 0.769 121.362 120.500 0.155 0.000 2.096 209 R HA -0.115 4.149 4.340 -0.126 0.000 0.235 209 R C 2.281 178.679 176.300 0.163 0.000 1.127 209 R CA 1.418 57.606 56.100 0.148 0.000 0.968 209 R CB -0.340 30.031 30.300 0.119 0.000 0.861 209 R HN 0.315 nan 8.270 nan 0.000 0.440 210 A N 0.135 123.060 122.820 0.175 0.000 1.898 210 A HA -0.179 4.065 4.320 -0.126 0.000 0.216 210 A C 1.964 179.660 177.584 0.187 0.000 1.181 210 A CA 1.177 53.301 52.037 0.146 0.000 0.620 210 A CB -0.700 18.385 19.000 0.143 0.000 0.819 210 A HN 0.516 nan 8.150 nan 0.000 0.442 211 F N 0.544 120.551 119.950 0.095 0.000 2.146 211 F HA -0.094 4.347 4.527 -0.144 0.000 0.298 211 F C 2.180 178.102 175.800 0.204 0.000 1.096 211 F CA 1.994 60.066 58.000 0.120 0.000 1.275 211 F CB -0.103 38.932 39.000 0.058 0.000 1.008 211 F HN 0.091 nan 8.300 nan 0.000 0.480 212 K N 0.261 120.870 120.400 0.349 0.000 2.032 212 K HA -0.205 4.039 4.320 -0.126 0.000 0.209 212 K C 2.301 178.958 176.600 0.096 0.000 1.048 212 K CA 1.346 57.767 56.287 0.222 0.000 0.927 212 K CB -0.598 32.019 32.500 0.194 0.000 0.712 212 K HN 0.368 nan 8.250 nan 0.000 0.441 213 A N 0.770 123.650 122.820 0.100 0.000 1.883 213 A HA -0.220 4.024 4.320 -0.126 0.000 0.217 213 A C 1.945 179.518 177.584 -0.018 0.000 1.186 213 A CA 1.592 53.661 52.037 0.053 0.000 0.624 213 A CB -1.047 17.990 19.000 0.061 0.000 0.822 213 A HN 0.633 nan 8.150 nan 0.000 0.444 214 W N 0.662 121.847 121.300 -0.192 0.000 2.338 214 W HA -0.172 4.434 4.660 -0.089 0.000 0.304 214 W C 2.438 178.767 176.519 -0.316 0.000 1.212 214 W CA 2.454 59.628 57.345 -0.285 0.000 1.264 214 W CB -0.256 28.954 29.460 -0.416 0.000 1.142 214 W HN 0.372 nan 8.180 nan 0.000 0.512 215 A N -0.159 122.461 122.820 -0.333 0.000 1.858 215 A HA -0.181 4.063 4.320 -0.126 0.000 0.216 215 A C 2.055 179.430 177.584 -0.349 0.000 1.190 215 A CA 2.482 54.260 52.037 -0.431 0.000 0.617 215 A CB -1.329 17.605 19.000 -0.110 0.000 0.827 215 A HN 0.184 nan 8.150 nan 0.000 0.443 216 V N 0.046 119.859 119.914 -0.169 0.000 2.231 216 V HA -0.335 3.709 4.120 -0.126 0.000 0.248 216 V C 3.087 179.102 176.094 -0.131 0.000 1.054 216 V CA 2.330 64.587 62.300 -0.073 0.000 1.015 216 V CB -1.417 30.431 31.823 0.042 0.000 0.638 216 V HN 0.645 nan 8.190 nan 0.000 0.444 217 A N 0.095 122.787 122.820 -0.214 0.000 1.883 217 A HA -0.287 3.957 4.320 -0.126 0.000 0.217 217 A C 2.304 179.667 177.584 -0.369 0.000 1.186 217 A CA 2.396 54.282 52.037 -0.251 0.000 0.624 217 A CB -0.587 18.255 19.000 -0.263 0.000 0.822 217 A HN 0.479 nan 8.150 nan 0.000 0.444 218 R N 0.054 120.179 120.500 -0.624 0.000 2.081 218 R HA 0.019 4.283 4.340 -0.126 0.000 0.235 218 R C 1.854 177.841 176.300 -0.521 0.000 1.131 218 R CA 1.666 57.349 56.100 -0.696 0.000 0.960 218 R CB -0.716 28.822 30.300 -1.271 0.000 0.856 218 R HN 0.521 nan 8.270 nan 0.000 0.436 219 L N -0.339 120.616 121.223 -0.446 0.000 2.179 219 L HA -0.004 4.260 4.340 -0.126 0.000 0.208 219 L C 2.148 178.867 176.870 -0.253 0.000 1.096 219 L CA 1.097 55.705 54.840 -0.386 0.000 0.779 219 L CB -0.336 41.623 42.059 -0.166 0.000 0.922 219 L HN 0.175 nan 8.230 nan 0.000 0.443 220 S N -0.396 115.227 115.700 -0.128 0.000 2.383 220 S HA -0.190 4.204 4.470 -0.126 0.000 0.227 220 S C 1.939 176.445 174.600 -0.157 0.000 1.026 220 S CA 1.108 59.283 58.200 -0.041 0.000 0.981 220 S CB -0.118 63.078 63.200 -0.006 0.000 0.818 220 S HN 0.448 nan 8.310 nan 0.000 0.472 221 Q N 0.352 120.020 119.800 -0.221 0.000 2.119 221 Q HA -0.012 4.252 4.340 -0.126 0.000 0.201 221 Q C 2.367 178.235 176.000 -0.221 0.000 0.972 221 Q CA 0.929 56.604 55.803 -0.213 0.000 0.847 221 Q CB -0.071 28.538 28.738 -0.214 0.000 0.903 221 Q HN 0.385 nan 8.270 nan 0.000 0.433 222 R N -0.466 119.823 120.500 -0.350 0.000 2.127 222 R HA -0.017 4.247 4.340 -0.126 0.000 0.217 222 R C -0.167 175.978 176.300 -0.258 0.000 1.074 222 R CA 0.592 56.416 56.100 -0.459 0.000 0.991 222 R CB 0.477 30.254 30.300 -0.871 0.000 0.895 222 R HN 0.051 nan 8.270 nan 0.000 0.450 223 F N 0.399 120.325 119.950 -0.040 0.000 2.530 223 F HA 0.408 4.861 4.527 -0.123 0.000 0.318 223 F C -2.012 173.785 175.800 -0.005 0.000 1.356 223 F CA -3.348 54.646 58.000 -0.010 0.000 1.135 223 F CB 1.360 40.371 39.000 0.019 0.000 1.315 223 F HN -0.096 nan 8.300 nan 0.000 0.549 224 P HA -0.170 nan 4.420 nan 0.000 0.217 224 P C 1.627 178.948 177.300 0.034 0.000 1.148 224 P CA 1.354 64.450 63.100 -0.007 0.000 0.828 224 P CB 0.252 31.921 31.700 -0.053 0.000 0.783 225 K N -1.384 119.063 120.400 0.079 0.000 2.361 225 K HA 0.343 4.588 4.320 -0.126 0.000 0.196 225 K C 1.298 177.968 176.600 0.117 0.000 1.039 225 K CA 0.505 56.836 56.287 0.074 0.000 1.001 225 K CB -0.844 31.682 32.500 0.042 0.000 0.795 225 K HN 0.244 nan 8.250 nan 0.000 0.495 226 A N 1.619 124.537 122.820 0.165 0.000 2.406 226 A HA 0.238 4.482 4.320 -0.126 0.000 0.243 226 A C 0.228 177.965 177.584 0.254 0.000 1.082 226 A CA -0.155 51.983 52.037 0.169 0.000 0.786 226 A CB 0.166 19.277 19.000 0.185 0.000 1.029 226 A HN 0.239 nan 8.150 nan 0.000 0.495 227 E N 0.136 120.431 120.200 0.158 0.000 2.319 227 E HA 0.193 4.468 4.350 -0.126 0.000 0.268 227 E C 0.565 177.141 176.600 -0.041 0.000 1.050 227 E CA -0.432 56.041 56.400 0.122 0.000 0.878 227 E CB 0.815 30.560 29.700 0.075 0.000 1.066 227 E HN 0.603 nan 8.360 nan 0.000 0.406 228 F N 2.754 122.421 119.950 -0.472 0.000 2.087 228 F HA -0.287 4.164 4.527 -0.127 0.000 0.299 228 F C 1.910 177.541 175.800 -0.282 0.000 1.100 228 F CA 2.334 59.882 58.000 -0.754 0.000 1.226 228 F CB -0.259 38.303 39.000 -0.728 0.000 0.983 228 F HN 0.565 nan 8.300 nan 0.000 0.479 229 A N -0.860 121.842 122.820 -0.198 0.000 2.070 229 A HA -0.171 4.073 4.320 -0.126 0.000 0.220 229 A C 2.014 179.490 177.584 -0.181 0.000 1.159 229 A CA 1.714 53.626 52.037 -0.208 0.000 0.656 229 A CB -0.735 18.248 19.000 -0.027 0.000 0.800 229 A HN 0.501 nan 8.150 nan 0.000 0.453 230 E N -0.193 119.938 120.200 -0.114 0.000 2.021 230 E HA -0.059 4.215 4.350 -0.126 0.000 0.189 230 E C 1.920 178.487 176.600 -0.055 0.000 0.980 230 E CA 1.316 57.697 56.400 -0.032 0.000 0.803 230 E CB -0.477 29.242 29.700 0.032 0.000 0.766 230 E HN 0.173 nan 8.360 nan 0.000 0.449 231 V N 0.718 120.592 119.914 -0.068 0.000 2.278 231 V HA -0.331 3.714 4.120 -0.126 0.000 0.251 231 V C 2.322 178.330 176.094 -0.143 0.000 1.062 231 V CA 2.203 64.486 62.300 -0.028 0.000 1.038 231 V CB -0.833 31.004 31.823 0.024 0.000 0.646 231 V HN 0.255 nan 8.190 nan 0.000 0.447 232 S N -0.773 114.709 115.700 -0.364 0.000 2.402 232 S HA -0.257 4.137 4.470 -0.126 0.000 0.233 232 S C 2.043 176.540 174.600 -0.172 0.000 1.030 232 S CA 1.633 59.622 58.200 -0.351 0.000 1.003 232 S CB -0.323 62.540 63.200 -0.561 0.000 0.813 232 S HN 0.497 nan 8.310 nan 0.000 0.477 233 K N 1.413 121.724 120.400 -0.147 0.000 2.062 233 K HA 0.089 4.333 4.320 -0.126 0.000 0.205 233 K C 1.970 178.511 176.600 -0.099 0.000 1.051 233 K CA 0.866 57.081 56.287 -0.121 0.000 0.941 233 K CB -0.431 31.990 32.500 -0.132 0.000 0.719 233 K HN 0.364 nan 8.250 nan 0.000 0.440 234 L N 0.675 121.872 121.223 -0.044 0.000 2.046 234 L HA -0.161 4.103 4.340 -0.126 0.000 0.208 234 L C 2.515 179.422 176.870 0.063 0.000 1.077 234 L CA 0.801 55.658 54.840 0.029 0.000 0.747 234 L CB -0.481 41.653 42.059 0.125 0.000 0.896 234 L HN -0.093 nan 8.230 nan 0.000 0.432 235 V N -0.350 119.592 119.914 0.046 0.000 2.343 235 V HA -0.285 3.759 4.120 -0.126 0.000 0.247 235 V C 2.579 178.745 176.094 0.119 0.000 1.051 235 V CA 2.385 64.739 62.300 0.090 0.000 1.036 235 V CB -0.838 31.009 31.823 0.040 0.000 0.654 235 V HN 0.499 nan 8.190 nan 0.000 0.451 236 T N -0.340 114.244 114.554 0.050 0.000 2.720 236 T HA -0.203 4.072 4.350 -0.126 0.000 0.268 236 T C 1.601 176.332 174.700 0.051 0.000 1.037 236 T CA 1.762 63.889 62.100 0.045 0.000 1.144 236 T CB -0.352 68.513 68.868 -0.004 0.000 0.864 236 T HN 0.484 nan 8.240 nan 0.000 0.444 237 D N 0.764 121.183 120.400 0.031 0.000 2.103 237 D HA 0.016 4.580 4.640 -0.126 0.000 0.199 237 D C 2.054 178.408 176.300 0.091 0.000 0.978 237 D CA 0.401 54.418 54.000 0.027 0.000 0.829 237 D CB -0.599 40.188 40.800 -0.022 0.000 0.981 237 D HN 0.138 nan 8.370 nan 0.000 0.464 238 L N 1.094 122.415 121.223 0.164 0.000 2.013 238 L HA -0.179 4.085 4.340 -0.126 0.000 0.212 238 L C 2.165 179.222 176.870 0.310 0.000 1.073 238 L CA 1.845 56.856 54.840 0.285 0.000 0.753 238 L CB -1.123 41.166 42.059 0.383 0.000 0.890 238 L HN -0.018 nan 8.230 nan 0.000 0.432 239 T N -0.895 113.843 114.554 0.307 0.000 2.699 239 T HA -0.290 3.984 4.350 -0.126 0.000 0.268 239 T C 2.050 176.732 174.700 -0.031 0.000 1.036 239 T CA 1.926 64.103 62.100 0.130 0.000 1.147 239 T CB -0.327 68.656 68.868 0.192 0.000 0.862 239 T HN 0.326 nan 8.240 nan 0.000 0.446 240 K N 0.606 121.018 120.400 0.019 0.000 2.057 240 K HA -0.065 4.179 4.320 -0.126 0.000 0.207 240 K C 2.390 178.974 176.600 -0.027 0.000 1.049 240 K CA 1.179 57.459 56.287 -0.012 0.000 0.931 240 K CB -1.037 31.463 32.500 0.002 0.000 0.714 240 K HN 0.344 nan 8.250 nan 0.000 0.440 241 V N 1.150 121.054 119.914 -0.016 0.000 2.219 241 V HA -0.286 3.758 4.120 -0.126 0.000 0.248 241 V C 2.614 178.624 176.094 -0.141 0.000 1.053 241 V CA 2.404 64.665 62.300 -0.066 0.000 1.009 241 V CB -0.764 31.015 31.823 -0.073 0.000 0.636 241 V HN 0.639 nan 8.190 nan 0.000 0.445 242 H N -0.146 118.885 119.070 -0.065 0.000 2.421 242 H HA -0.108 4.375 4.556 -0.123 0.000 0.298 242 H C 2.435 177.644 175.328 -0.198 0.000 1.087 242 H CA 1.896 57.833 56.048 -0.185 0.000 1.330 242 H CB -0.433 29.094 29.762 -0.392 0.000 1.388 242 H HN 0.450 nan 8.280 nan 0.000 0.526 243 T N 0.791 115.273 114.554 -0.119 0.000 2.788 243 T HA -0.111 4.163 4.350 -0.126 0.000 0.268 243 T C 1.854 176.555 174.700 0.000 0.000 1.044 243 T CA 1.272 63.318 62.100 -0.090 0.000 1.139 243 T CB 0.029 68.840 68.868 -0.095 0.000 0.867 243 T HN 0.545 nan 8.240 nan 0.000 0.454 244 E N 0.123 120.324 120.200 0.001 0.000 2.051 244 E HA -0.047 4.227 4.350 -0.126 0.000 0.189 244 E C 2.515 179.152 176.600 0.061 0.000 0.979 244 E CA 0.836 57.261 56.400 0.041 0.000 0.803 244 E CB -0.312 29.391 29.700 0.005 0.000 0.761 244 E HN 0.375 nan 8.360 nan 0.000 0.451 245 c N 0.696 119.321 118.600 0.041 0.000 2.413 245 c HA -0.162 4.332 4.570 -0.126 0.000 0.276 245 c C 2.919 177.059 174.090 0.084 0.000 1.248 245 c CA 0.493 56.864 56.329 0.069 0.000 1.742 245 c CB -0.736 41.869 42.510 0.159 0.000 2.017 245 c HN 0.611 nan 8.230 nan 0.000 0.481 246 c N -1.536 117.128 118.600 0.106 0.000 2.419 246 c HA -0.115 4.380 4.570 -0.126 0.000 0.281 246 c C 2.341 176.526 174.090 0.159 0.000 1.336 246 c CA 1.264 57.682 56.329 0.148 0.000 1.770 246 c CB -1.870 40.711 42.510 0.117 0.000 1.929 246 c HN 0.762 nan 8.230 nan 0.000 0.509 247 H N -0.263 118.840 119.070 0.056 0.000 2.539 247 H HA 0.268 4.747 4.556 -0.128 0.000 0.267 247 H C 1.620 177.006 175.328 0.097 0.000 0.982 247 H CA 0.871 56.967 56.048 0.079 0.000 1.146 247 H CB -0.309 29.499 29.762 0.078 0.000 1.382 247 H HN 0.418 nan 8.280 nan 0.000 0.577 248 G N 0.424 109.226 108.800 0.003 0.000 2.157 248 G HA2 -0.236 3.648 3.960 -0.126 0.000 0.248 248 G HA3 -0.236 3.648 3.960 -0.126 0.000 0.248 248 G C -0.270 174.598 174.900 -0.053 0.000 0.979 248 G CA 0.212 45.245 45.100 -0.112 0.000 0.650 248 G HN 0.488 nan 8.290 nan 0.000 0.529 249 D N 1.302 121.724 120.400 0.036 0.000 2.631 249 D HA 0.348 4.912 4.640 -0.126 0.000 0.227 249 D C 2.058 178.290 176.300 -0.114 0.000 1.146 249 D CA -0.313 53.656 54.000 -0.053 0.000 1.009 249 D CB 0.135 40.957 40.800 0.037 0.000 1.057 249 D HN 0.364 nan 8.370 nan 0.000 0.509 250 L N -0.146 120.956 121.223 -0.202 0.000 2.093 250 L HA -0.128 4.136 4.340 -0.126 0.000 0.208 250 L C 2.285 179.052 176.870 -0.171 0.000 1.085 250 L CA 0.748 55.477 54.840 -0.184 0.000 0.755 250 L CB -0.274 41.636 42.059 -0.248 0.000 0.904 250 L HN 0.262 nan 8.230 nan 0.000 0.435 251 L N 0.035 121.132 121.223 -0.209 0.000 1.976 251 L HA -0.188 4.076 4.340 -0.126 0.000 0.209 251 L C 2.908 179.722 176.870 -0.093 0.000 1.071 251 L CA 1.355 56.105 54.840 -0.151 0.000 0.746 251 L CB -0.760 41.219 42.059 -0.133 0.000 0.890 251 L HN 0.370 nan 8.230 nan 0.000 0.432 252 E N -0.053 120.089 120.200 -0.096 0.000 2.153 252 E HA -0.272 4.002 4.350 -0.126 0.000 0.194 252 E C 2.339 178.908 176.600 -0.052 0.000 0.988 252 E CA 1.633 57.987 56.400 -0.076 0.000 0.811 252 E CB -1.275 28.375 29.700 -0.082 0.000 0.746 252 E HN 0.566 nan 8.360 nan 0.000 0.466 253 c N 1.625 120.193 118.600 -0.054 0.000 2.432 253 c HA 0.091 4.585 4.570 -0.126 0.000 0.277 253 c C 3.065 177.131 174.090 -0.040 0.000 1.249 253 c CA 1.548 57.856 56.329 -0.035 0.000 1.725 253 c CB -1.094 41.404 42.510 -0.019 0.000 2.028 253 c HN 0.552 nan 8.230 nan 0.000 0.477 254 A N -0.239 122.545 122.820 -0.059 0.000 1.930 254 A HA -0.148 4.096 4.320 -0.126 0.000 0.217 254 A C 2.044 179.611 177.584 -0.029 0.000 1.175 254 A CA 2.121 54.120 52.037 -0.063 0.000 0.627 254 A CB -0.834 18.123 19.000 -0.071 0.000 0.815 254 A HN 0.693 nan 8.150 nan 0.000 0.443 255 D N 0.207 120.597 120.400 -0.017 0.000 2.078 255 D HA -0.156 4.408 4.640 -0.126 0.000 0.193 255 D C 1.386 177.697 176.300 0.017 0.000 0.990 255 D CA 1.452 55.458 54.000 0.011 0.000 0.827 255 D CB -0.325 40.484 40.800 0.014 0.000 0.975 255 D HN 0.372 nan 8.370 nan 0.000 0.451 256 D N 0.039 120.443 120.400 0.006 0.000 2.158 256 D HA -0.175 4.389 4.640 -0.126 0.000 0.197 256 D C 2.121 178.435 176.300 0.023 0.000 0.995 256 D CA 0.570 54.578 54.000 0.014 0.000 0.846 256 D CB -0.169 40.633 40.800 0.002 0.000 0.941 256 D HN 0.247 nan 8.370 nan 0.000 0.456 257 R N 0.609 121.117 120.500 0.013 0.000 2.148 257 R HA -0.074 4.190 4.340 -0.126 0.000 0.227 257 R C 2.048 178.368 176.300 0.034 0.000 1.103 257 R CA 1.031 57.147 56.100 0.026 0.000 0.983 257 R CB 0.029 30.324 30.300 -0.007 0.000 0.874 257 R HN 0.077 nan 8.270 nan 0.000 0.451 258 A N 1.259 124.096 122.820 0.027 0.000 1.854 258 A HA -0.153 4.091 4.320 -0.126 0.000 0.214 258 A C 1.564 179.181 177.584 0.055 0.000 1.192 258 A CA 1.612 53.671 52.037 0.036 0.000 0.611 258 A CB -0.499 18.520 19.000 0.033 0.000 0.832 258 A HN 0.283 nan 8.150 nan 0.000 0.442 259 D N -0.141 120.294 120.400 0.058 0.000 2.127 259 D HA -0.204 4.360 4.640 -0.126 0.000 0.190 259 D C 1.802 178.162 176.300 0.100 0.000 1.000 259 D CA 1.635 55.680 54.000 0.074 0.000 0.839 259 D CB -0.697 40.140 40.800 0.062 0.000 0.955 259 D HN 0.306 nan 8.370 nan 0.000 0.446 260 L N 0.648 121.924 121.223 0.087 0.000 2.081 260 L HA -0.174 4.090 4.340 -0.126 0.000 0.212 260 L C 2.080 179.037 176.870 0.145 0.000 1.080 260 L CA 2.028 56.936 54.840 0.113 0.000 0.754 260 L CB -0.772 41.343 42.059 0.094 0.000 0.893 260 L HN 0.029 nan 8.230 nan 0.000 0.433 261 A N -1.011 121.872 122.820 0.105 0.000 1.898 261 A HA -0.198 4.046 4.320 -0.126 0.000 0.216 261 A C 2.341 179.972 177.584 0.078 0.000 1.181 261 A CA 1.745 53.834 52.037 0.086 0.000 0.620 261 A CB -0.445 18.591 19.000 0.060 0.000 0.819 261 A HN 0.491 nan 8.150 nan 0.000 0.442 262 K N -1.586 118.864 120.400 0.083 0.000 1.991 262 K HA -0.188 4.056 4.320 -0.126 0.000 0.212 262 K C 1.967 178.606 176.600 0.065 0.000 1.049 262 K CA 1.832 58.158 56.287 0.064 0.000 0.932 262 K CB -0.525 32.017 32.500 0.069 0.000 0.717 262 K HN 0.546 nan 8.250 nan 0.000 0.441 263 Y N 1.962 122.265 120.300 0.005 0.000 2.030 263 Y HA -0.329 4.145 4.550 -0.127 0.000 0.272 263 Y C 2.022 177.910 175.900 -0.020 0.000 1.185 263 Y CA 1.832 59.930 58.100 -0.003 0.000 1.120 263 Y CB -0.438 38.025 38.460 0.004 0.000 0.955 263 Y HN 0.028 nan 8.280 nan 0.000 0.495 264 I N -0.943 119.703 120.570 0.126 0.000 2.185 264 I HA -0.464 3.630 4.170 -0.126 0.000 0.246 264 I C 2.551 178.596 176.117 -0.121 0.000 1.088 264 I CA 1.643 62.941 61.300 -0.004 0.000 1.347 264 I CB -0.680 37.356 38.000 0.060 0.000 1.041 264 I HN 0.428 nan 8.210 nan 0.000 0.415 265 c N 0.535 119.089 118.600 -0.075 0.000 2.446 265 c HA -0.108 4.386 4.570 -0.126 0.000 0.277 265 c C 2.622 176.642 174.090 -0.117 0.000 1.275 265 c CA 0.660 56.941 56.329 -0.079 0.000 1.727 265 c CB -0.995 41.494 42.510 -0.036 0.000 2.010 265 c HN 0.502 nan 8.230 nan 0.000 0.486 266 E N 1.209 121.318 120.200 -0.151 0.000 2.051 266 E HA -0.172 4.102 4.350 -0.126 0.000 0.192 266 E C 0.867 177.335 176.600 -0.220 0.000 0.991 266 E CA 1.306 57.605 56.400 -0.168 0.000 0.799 266 E CB -0.348 29.242 29.700 -0.183 0.000 0.748 266 E HN 0.693 nan 8.360 nan 0.000 0.449 267 N N 0.984 119.473 118.700 -0.352 0.000 2.346 267 N HA 0.021 4.685 4.740 -0.126 0.000 0.225 267 N C 0.778 176.148 175.510 -0.233 0.000 1.144 267 N CA -0.054 52.798 53.050 -0.330 0.000 0.837 267 N CB 0.281 38.449 38.487 -0.531 0.000 1.069 267 N HN 0.158 nan 8.380 nan 0.000 0.487 268 Q N 0.840 120.529 119.800 -0.186 0.000 1.991 268 Q HA -0.265 4.000 4.340 -0.126 0.000 0.213 268 Q C 0.813 176.729 176.000 -0.140 0.000 1.022 268 Q CA 1.785 57.493 55.803 -0.157 0.000 0.877 268 Q CB -0.159 28.513 28.738 -0.110 0.000 0.970 268 Q HN 0.515 nan 8.270 nan 0.000 0.414 269 D N -0.196 120.141 120.400 -0.105 0.000 2.218 269 D HA -0.155 4.409 4.640 -0.126 0.000 0.194 269 D C 1.705 177.959 176.300 -0.076 0.000 1.007 269 D CA 1.511 55.464 54.000 -0.078 0.000 0.879 269 D CB -0.194 40.569 40.800 -0.062 0.000 0.918 269 D HN 0.161 nan 8.370 nan 0.000 0.449 270 S N -0.649 114.995 115.700 -0.093 0.000 2.558 270 S HA 0.123 4.517 4.470 -0.126 0.000 0.217 270 S C 1.899 176.447 174.600 -0.086 0.000 0.975 270 S CA -0.007 58.151 58.200 -0.070 0.000 0.912 270 S CB 0.563 63.726 63.200 -0.062 0.000 0.776 270 S HN 0.265 nan 8.310 nan 0.000 0.526 271 I N -1.118 119.354 120.570 -0.164 0.000 3.534 271 I HA 0.236 4.330 4.170 -0.126 0.000 0.251 271 I C 0.712 176.646 176.117 -0.305 0.000 1.136 271 I CA 0.130 61.250 61.300 -0.300 0.000 1.475 271 I CB 0.461 38.157 38.000 -0.507 0.000 1.526 271 I HN 0.097 nan 8.210 nan 0.000 0.454 272 S N -0.668 114.867 115.700 -0.276 0.000 2.565 272 S HA 0.282 4.676 4.470 -0.126 0.000 0.269 272 S C 0.120 174.678 174.600 -0.069 0.000 1.153 272 S CA -0.152 57.980 58.200 -0.114 0.000 0.835 272 S CB 1.526 64.702 63.200 -0.040 0.000 1.122 272 S HN 0.235 nan 8.310 nan 0.000 0.462 273 S N 1.728 117.418 115.700 -0.017 0.000 2.577 273 S HA 0.299 4.694 4.470 -0.126 0.000 0.219 273 S C 0.580 175.179 174.600 -0.002 0.000 0.962 273 S CA -0.316 57.874 58.200 -0.016 0.000 0.921 273 S CB -0.129 63.065 63.200 -0.010 0.000 0.789 273 S HN 0.589 nan 8.310 nan 0.000 0.497 274 K N 0.941 121.351 120.400 0.017 0.000 2.373 274 K HA 0.371 4.615 4.320 -0.126 0.000 0.202 274 K C 0.683 177.298 176.600 0.026 0.000 1.025 274 K CA -0.039 56.265 56.287 0.027 0.000 1.115 274 K CB 0.146 32.675 32.500 0.049 0.000 0.858 274 K HN 0.413 nan 8.250 nan 0.000 0.525 275 L N 1.037 122.262 121.223 0.004 0.000 2.558 275 L HA -0.060 4.204 4.340 -0.126 0.000 0.225 275 L C 1.612 178.476 176.870 -0.010 0.000 1.128 275 L CA 0.303 55.139 54.840 -0.005 0.000 0.868 275 L CB -0.212 41.817 42.059 -0.050 0.000 1.006 275 L HN 0.047 nan 8.230 nan 0.000 0.454 276 K N 0.527 120.921 120.400 -0.010 0.000 1.977 276 K HA -0.198 4.047 4.320 -0.126 0.000 0.218 276 K C 1.627 178.227 176.600 -0.000 0.000 1.051 276 K CA 1.442 57.724 56.287 -0.009 0.000 0.953 276 K CB -0.861 31.634 32.500 -0.009 0.000 0.727 276 K HN 0.112 nan 8.250 nan 0.000 0.445 277 E N 0.526 120.730 120.200 0.006 0.000 2.147 277 E HA -0.225 4.049 4.350 -0.126 0.000 0.199 277 E C 2.223 178.833 176.600 0.017 0.000 1.005 277 E CA 1.635 58.043 56.400 0.013 0.000 0.810 277 E CB -0.640 29.070 29.700 0.017 0.000 0.736 277 E HN 0.375 nan 8.360 nan 0.000 0.460 278 c N 0.445 119.055 118.600 0.016 0.000 2.432 278 c HA -0.136 4.358 4.570 -0.126 0.000 0.277 278 c C 2.920 177.019 174.090 0.015 0.000 1.249 278 c CA 0.455 56.794 56.329 0.017 0.000 1.725 278 c CB -0.897 41.623 42.510 0.016 0.000 2.028 278 c HN 0.539 nan 8.230 nan 0.000 0.477 279 c N 0.258 118.862 118.600 0.006 0.000 2.491 279 c HA -0.017 4.477 4.570 -0.126 0.000 0.277 279 c C 1.541 175.634 174.090 0.006 0.000 1.455 279 c CA 0.581 56.911 56.329 0.002 0.000 1.758 279 c CB -1.848 40.654 42.510 -0.012 0.000 1.745 279 c HN 0.610 nan 8.230 nan 0.000 0.558 280 E N 1.068 121.274 120.200 0.010 0.000 2.411 280 E HA 0.126 4.401 4.350 -0.126 0.000 0.228 280 E C 0.324 176.936 176.600 0.020 0.000 1.169 280 E CA -0.010 56.398 56.400 0.012 0.000 1.421 280 E CB -0.042 29.664 29.700 0.010 0.000 1.333 280 E HN 0.722 nan 8.360 nan 0.000 0.434 281 K N -1.875 118.541 120.400 0.026 0.000 2.571 281 K HA 0.531 4.775 4.320 -0.126 0.000 0.289 281 K C -3.053 173.570 176.600 0.039 0.000 1.028 281 K CA -2.143 54.165 56.287 0.035 0.000 0.895 281 K CB 0.370 32.898 32.500 0.046 0.000 1.534 281 K HN -0.259 nan 8.250 nan 0.000 0.421 282 P HA -0.070 nan 4.420 nan 0.000 0.267 282 P C 0.718 178.051 177.300 0.056 0.000 1.201 282 P CA -0.451 62.680 63.100 0.051 0.000 0.775 282 P CB 0.349 32.084 31.700 0.059 0.000 0.854 283 L N 3.577 124.830 121.223 0.049 0.000 1.951 283 L HA -0.243 4.021 4.340 -0.126 0.000 0.222 283 L C 1.963 178.867 176.870 0.056 0.000 1.078 283 L CA 1.998 56.865 54.840 0.045 0.000 0.778 283 L CB -1.355 40.727 42.059 0.039 0.000 0.893 283 L HN 0.360 nan 8.230 nan 0.000 0.436 284 L N -0.941 120.331 121.223 0.082 0.000 2.081 284 L HA -0.250 4.014 4.340 -0.126 0.000 0.212 284 L C 2.478 179.434 176.870 0.143 0.000 1.080 284 L CA 1.786 56.703 54.840 0.128 0.000 0.754 284 L CB -0.791 41.381 42.059 0.188 0.000 0.893 284 L HN 0.397 nan 8.230 nan 0.000 0.433 285 E N -0.262 120.036 120.200 0.164 0.000 2.285 285 E HA -0.159 4.115 4.350 -0.126 0.000 0.194 285 E C 2.048 178.668 176.600 0.035 0.000 0.997 285 E CA 0.556 57.040 56.400 0.139 0.000 0.845 285 E CB 0.066 29.881 29.700 0.192 0.000 0.782 285 E HN 0.318 nan 8.360 nan 0.000 0.491 286 K N 0.127 120.548 120.400 0.036 0.000 2.031 286 K HA -0.038 4.206 4.320 -0.126 0.000 0.205 286 K C 2.165 178.766 176.600 0.002 0.000 1.049 286 K CA 1.353 57.653 56.287 0.021 0.000 0.939 286 K CB -0.080 32.437 32.500 0.028 0.000 0.717 286 K HN -0.059 nan 8.250 nan 0.000 0.438 287 S N -0.116 115.583 115.700 -0.002 0.000 2.353 287 S HA -0.220 4.174 4.470 -0.126 0.000 0.222 287 S C 1.795 176.366 174.600 -0.048 0.000 1.035 287 S CA 1.757 59.954 58.200 -0.006 0.000 1.025 287 S CB -0.552 62.642 63.200 -0.010 0.000 0.902 287 S HN 0.551 nan 8.310 nan 0.000 0.440 288 H N -0.062 118.847 119.070 -0.269 0.000 2.353 288 H HA -0.134 4.343 4.556 -0.132 0.000 0.298 288 H C 2.502 177.677 175.328 -0.255 0.000 1.103 288 H CA 2.018 57.809 56.048 -0.427 0.000 1.293 288 H CB -0.792 28.277 29.762 -1.155 0.000 1.372 288 H HN 0.457 nan 8.280 nan 0.000 0.501 289 c N -0.072 118.432 118.600 -0.161 0.000 2.432 289 c HA -0.103 4.391 4.570 -0.126 0.000 0.277 289 c C 2.796 176.839 174.090 -0.079 0.000 1.249 289 c CA 1.151 57.419 56.329 -0.102 0.000 1.725 289 c CB -1.376 41.130 42.510 -0.007 0.000 2.028 289 c HN 0.705 nan 8.230 nan 0.000 0.477 290 I N 1.511 122.065 120.570 -0.027 0.000 2.226 290 I HA -0.171 3.923 4.170 -0.126 0.000 0.245 290 I C 2.804 178.952 176.117 0.053 0.000 1.100 290 I CA 1.690 63.016 61.300 0.044 0.000 1.374 290 I CB -0.572 37.472 38.000 0.073 0.000 1.057 290 I HN 0.420 nan 8.210 nan 0.000 0.413 291 A N -0.189 122.627 122.820 -0.007 0.000 2.067 291 A HA -0.139 4.105 4.320 -0.126 0.000 0.219 291 A C 1.982 179.531 177.584 -0.060 0.000 1.158 291 A CA 1.351 53.392 52.037 0.008 0.000 0.661 291 A CB -0.339 18.681 19.000 0.033 0.000 0.801 291 A HN 0.468 nan 8.150 nan 0.000 0.452 292 E N -0.088 120.028 120.200 -0.140 0.000 2.548 292 E HA 0.161 4.435 4.350 -0.126 0.000 0.206 292 E C -0.088 176.472 176.600 -0.067 0.000 1.005 292 E CA -0.186 56.135 56.400 -0.131 0.000 0.951 292 E CB 0.714 30.271 29.700 -0.238 0.000 1.035 292 E HN 0.516 nan 8.360 nan 0.000 0.470 293 V N 0.464 120.363 119.914 -0.025 0.000 2.763 293 V HA 0.046 4.090 4.120 -0.126 0.000 0.306 293 V C 0.331 176.425 176.094 0.000 0.000 1.059 293 V CA -0.709 61.600 62.300 0.016 0.000 1.138 293 V CB 0.597 32.474 31.823 0.091 0.000 0.940 293 V HN 0.158 nan 8.190 nan 0.000 0.489 294 E N 3.645 123.848 120.200 0.006 0.000 2.391 294 E HA 0.217 4.491 4.350 -0.126 0.000 0.255 294 E C -0.358 176.237 176.600 -0.009 0.000 1.187 294 E CA -0.802 55.592 56.400 -0.010 0.000 0.941 294 E CB 0.206 29.905 29.700 -0.003 0.000 1.010 294 E HN 0.746 nan 8.360 nan 0.000 0.458 295 N N 1.681 120.359 118.700 -0.037 0.000 2.492 295 N HA -0.011 4.653 4.740 -0.126 0.000 0.262 295 N C -0.471 175.040 175.510 0.002 0.000 1.202 295 N CA 0.062 53.086 53.050 -0.045 0.000 0.926 295 N CB 0.413 38.856 38.487 -0.073 0.000 1.078 295 N HN 0.520 nan 8.380 nan 0.000 0.454 296 D N 0.836 121.261 120.400 0.042 0.000 2.358 296 D HA 0.064 4.628 4.640 -0.126 0.000 0.244 296 D C -0.263 176.039 176.300 0.005 0.000 1.163 296 D CA -0.096 53.933 54.000 0.049 0.000 0.945 296 D CB 0.772 41.632 40.800 0.100 0.000 1.152 296 D HN 0.245 nan 8.370 nan 0.000 0.451 297 E N 0.521 120.719 120.200 -0.003 0.000 2.415 297 E HA 0.058 4.332 4.350 -0.126 0.000 0.262 297 E C -0.064 176.515 176.600 -0.035 0.000 1.038 297 E CA 0.177 56.563 56.400 -0.024 0.000 0.921 297 E CB 0.377 30.064 29.700 -0.022 0.000 0.950 297 E HN 0.346 nan 8.360 nan 0.000 0.438 298 M N 3.939 123.503 119.600 -0.060 0.000 2.188 298 M HA 0.193 4.597 4.480 -0.126 0.000 0.354 298 M C -2.084 174.175 176.300 -0.068 0.000 1.342 298 M CA -1.558 53.692 55.300 -0.082 0.000 1.117 298 M CB 0.632 33.159 32.600 -0.121 0.000 1.670 298 M HN 0.225 nan 8.290 nan 0.000 0.466 299 P HA 0.008 nan 4.420 nan 0.000 0.265 299 P C -0.403 176.864 177.300 -0.055 0.000 1.187 299 P CA 0.028 63.102 63.100 -0.045 0.000 0.766 299 P CB 0.646 32.325 31.700 -0.035 0.000 0.820 300 A N 3.704 126.500 122.820 -0.042 0.000 1.848 300 A HA -0.120 4.124 4.320 -0.126 0.000 0.211 300 A C 0.654 178.210 177.584 -0.046 0.000 1.225 300 A CA 1.298 53.310 52.037 -0.043 0.000 0.637 300 A CB -1.060 17.921 19.000 -0.031 0.000 0.867 300 A HN 0.548 nan 8.150 nan 0.000 0.463 301 D N 0.945 121.325 120.400 -0.033 0.000 2.416 301 D HA 0.387 4.951 4.640 -0.126 0.000 0.240 301 D C -0.842 175.440 176.300 -0.031 0.000 1.250 301 D CA 0.488 54.470 54.000 -0.031 0.000 0.967 301 D CB 0.263 41.051 40.800 -0.019 0.000 1.059 301 D HN 0.206 nan 8.370 nan 0.000 0.512 302 L N 4.091 125.286 121.223 -0.047 0.000 2.322 302 L HA 0.343 4.608 4.340 -0.126 0.000 0.281 302 L C -1.350 175.496 176.870 -0.040 0.000 1.014 302 L CA -1.592 53.218 54.840 -0.049 0.000 0.815 302 L CB 1.584 43.591 42.059 -0.087 0.000 1.247 302 L HN 0.136 nan 8.230 nan 0.000 0.421 303 P HA 0.035 nan 4.420 nan 0.000 0.274 303 P C -0.480 176.817 177.300 -0.005 0.000 1.264 303 P CA -0.422 62.674 63.100 -0.006 0.000 0.795 303 P CB 0.704 32.408 31.700 0.006 0.000 1.064 304 S N -1.088 114.622 115.700 0.016 0.000 2.554 304 S HA 0.202 4.596 4.470 -0.126 0.000 0.278 304 S C 1.468 176.126 174.600 0.096 0.000 1.242 304 S CA -0.748 57.476 58.200 0.040 0.000 1.051 304 S CB -0.032 63.195 63.200 0.044 0.000 0.986 304 S HN 0.371 nan 8.310 nan 0.000 0.502 305 L N 4.089 125.406 121.223 0.157 0.000 2.046 305 L HA -0.068 4.196 4.340 -0.126 0.000 0.208 305 L C 2.841 179.949 176.870 0.396 0.000 1.077 305 L CA 1.537 56.578 54.840 0.335 0.000 0.747 305 L CB -0.773 41.477 42.059 0.318 0.000 0.896 305 L HN 0.877 nan 8.230 nan 0.000 0.432 306 A N 0.167 123.131 122.820 0.239 0.000 1.997 306 A HA -0.293 3.951 4.320 -0.126 0.000 0.221 306 A C 2.509 180.129 177.584 0.059 0.000 1.172 306 A CA 1.958 54.000 52.037 0.009 0.000 0.645 306 A CB -0.776 18.146 19.000 -0.130 0.000 0.813 306 A HN 0.449 nan 8.150 nan 0.000 0.454 307 A N 0.294 123.152 122.820 0.063 0.000 1.848 307 A HA -0.256 3.988 4.320 -0.126 0.000 0.217 307 A C 1.682 179.264 177.584 -0.004 0.000 1.220 307 A CA 2.082 54.134 52.037 0.026 0.000 0.645 307 A CB -0.826 18.181 19.000 0.013 0.000 0.842 307 A HN 0.463 nan 8.150 nan 0.000 0.451 308 D N -1.804 118.532 120.400 -0.107 0.000 2.347 308 D HA 0.114 4.678 4.640 -0.126 0.000 0.213 308 D C 1.057 177.126 176.300 -0.385 0.000 0.985 308 D CA 0.649 54.467 54.000 -0.304 0.000 0.879 308 D CB -0.101 40.370 40.800 -0.548 0.000 0.919 308 D HN 0.553 nan 8.370 nan 0.000 0.526 309 F N -0.654 119.426 119.950 0.215 0.000 2.727 309 F HA 0.079 4.531 4.527 -0.125 0.000 0.302 309 F C 1.902 177.854 175.800 0.253 0.000 1.107 309 F CA -0.176 57.996 58.000 0.286 0.000 1.277 309 F CB 0.674 39.844 39.000 0.283 0.000 1.079 309 F HN -0.110 nan 8.300 nan 0.000 0.594 310 V N -3.465 116.615 119.914 0.276 0.000 3.251 310 V HA 0.221 4.265 4.120 -0.126 0.000 0.239 310 V C 1.429 177.687 176.094 0.273 0.000 1.332 310 V CA 0.378 62.815 62.300 0.229 0.000 1.224 310 V CB 0.082 31.864 31.823 -0.069 0.000 1.004 310 V HN 0.100 nan 8.190 nan 0.000 0.464 311 E N 1.841 122.133 120.200 0.153 0.000 2.051 311 E HA 0.068 4.343 4.350 -0.126 0.000 0.189 311 E C 1.359 178.082 176.600 0.205 0.000 0.979 311 E CA 0.935 57.431 56.400 0.159 0.000 0.803 311 E CB -0.088 29.658 29.700 0.076 0.000 0.761 311 E HN 0.576 nan 8.360 nan 0.000 0.451 312 S N 0.211 116.004 115.700 0.155 0.000 2.542 312 S HA -0.025 4.369 4.470 -0.126 0.000 0.287 312 S C 0.862 175.588 174.600 0.209 0.000 1.315 312 S CA 0.936 59.214 58.200 0.130 0.000 1.037 312 S CB 0.877 64.124 63.200 0.079 0.000 0.822 312 S HN 0.285 nan 8.310 nan 0.000 0.513 313 K N 1.782 122.270 120.400 0.146 0.000 2.358 313 K HA 0.190 4.434 4.320 -0.126 0.000 0.197 313 K C 0.872 177.550 176.600 0.131 0.000 1.025 313 K CA 0.579 56.964 56.287 0.163 0.000 1.104 313 K CB -0.143 32.399 32.500 0.070 0.000 0.855 313 K HN 0.768 nan 8.250 nan 0.000 0.531 314 D N 0.185 120.636 120.400 0.085 0.000 2.349 314 D HA 0.052 4.616 4.640 -0.126 0.000 0.214 314 D C 1.631 177.917 176.300 -0.023 0.000 1.063 314 D CA 0.294 54.309 54.000 0.024 0.000 0.847 314 D CB 0.509 41.304 40.800 -0.009 0.000 0.933 314 D HN 0.121 nan 8.370 nan 0.000 0.513 315 V N 0.838 120.770 119.914 0.030 0.000 2.218 315 V HA -0.390 3.654 4.120 -0.126 0.000 0.251 315 V C 2.645 178.645 176.094 -0.157 0.000 1.057 315 V CA 1.806 64.062 62.300 -0.072 0.000 1.022 315 V CB -0.946 30.751 31.823 -0.210 0.000 0.645 315 V HN 0.335 nan 8.190 nan 0.000 0.451 316 c N -0.037 118.543 118.600 -0.032 0.000 2.403 316 c HA -0.170 4.324 4.570 -0.126 0.000 0.279 316 c C 3.160 177.255 174.090 0.008 0.000 1.269 316 c CA 1.498 57.850 56.329 0.039 0.000 1.774 316 c CB -1.510 41.070 42.510 0.117 0.000 1.993 316 c HN 0.747 nan 8.230 nan 0.000 0.496 317 K N 0.811 121.187 120.400 -0.040 0.000 2.025 317 K HA -0.118 4.126 4.320 -0.126 0.000 0.207 317 K C 1.657 178.173 176.600 -0.141 0.000 1.049 317 K CA 1.735 57.984 56.287 -0.063 0.000 0.933 317 K CB -0.891 31.582 32.500 -0.046 0.000 0.714 317 K HN 0.630 nan 8.250 nan 0.000 0.438 318 N N -0.739 117.798 118.700 -0.272 0.000 2.188 318 N HA -0.112 4.552 4.740 -0.126 0.000 0.184 318 N C 1.761 176.978 175.510 -0.490 0.000 1.018 318 N CA 1.513 54.297 53.050 -0.444 0.000 0.858 318 N CB -0.302 37.744 38.487 -0.736 0.000 0.989 318 N HN 0.575 nan 8.380 nan 0.000 0.426 319 Y N 1.961 121.875 120.300 -0.642 0.000 2.181 319 Y HA -0.103 4.371 4.550 -0.127 0.000 0.288 319 Y C 2.339 178.179 175.900 -0.100 0.000 1.146 319 Y CA 1.329 59.265 58.100 -0.272 0.000 1.164 319 Y CB -0.597 37.782 38.460 -0.135 0.000 0.982 319 Y HN 0.049 nan 8.280 nan 0.000 0.515 320 A N 0.353 123.070 122.820 -0.172 0.000 1.898 320 A HA -0.153 4.091 4.320 -0.126 0.000 0.216 320 A C 2.167 179.656 177.584 -0.159 0.000 1.181 320 A CA 1.721 53.637 52.037 -0.202 0.000 0.620 320 A CB -0.620 18.328 19.000 -0.087 0.000 0.819 320 A HN 0.535 nan 8.150 nan 0.000 0.442 321 E N -0.372 119.759 120.200 -0.115 0.000 2.038 321 E HA -0.088 4.186 4.350 -0.126 0.000 0.195 321 E C 0.866 177.438 176.600 -0.046 0.000 1.000 321 E CA 1.442 57.800 56.400 -0.069 0.000 0.803 321 E CB -0.188 29.478 29.700 -0.056 0.000 0.750 321 E HN 0.515 nan 8.360 nan 0.000 0.448 322 A N 0.685 123.487 122.820 -0.029 0.000 3.409 322 A HA 0.170 4.414 4.320 -0.126 0.000 0.282 322 A C 0.878 178.515 177.584 0.088 0.000 1.064 322 A CA -0.168 51.889 52.037 0.034 0.000 0.889 322 A CB 0.691 19.743 19.000 0.087 0.000 1.251 322 A HN -0.022 nan 8.150 nan 0.000 0.538 323 K N 0.474 120.854 120.400 -0.033 0.000 2.127 323 K HA -0.240 4.004 4.320 -0.126 0.000 0.212 323 K C 1.338 178.061 176.600 0.206 0.000 1.050 323 K CA 2.732 59.011 56.287 -0.013 0.000 0.929 323 K CB -0.606 31.739 32.500 -0.259 0.000 0.715 323 K HN 0.782 nan 8.250 nan 0.000 0.457 324 D N -0.564 119.927 120.400 0.152 0.000 2.084 324 D HA -0.065 4.500 4.640 -0.126 0.000 0.196 324 D C 2.095 178.538 176.300 0.239 0.000 0.985 324 D CA 1.760 55.868 54.000 0.182 0.000 0.826 324 D CB -0.402 40.480 40.800 0.137 0.000 0.978 324 D HN 0.310 nan 8.370 nan 0.000 0.456 325 V N 1.034 121.097 119.914 0.248 0.000 2.358 325 V HA -0.209 3.835 4.120 -0.126 0.000 0.246 325 V C 2.223 178.476 176.094 0.266 0.000 1.047 325 V CA 1.211 63.685 62.300 0.290 0.000 1.035 325 V CB -0.624 31.355 31.823 0.260 0.000 0.658 325 V HN 0.091 nan 8.190 nan 0.000 0.452 326 F N 0.180 120.228 119.950 0.163 0.000 2.069 326 F HA -0.218 4.234 4.527 -0.125 0.000 0.298 326 F C 2.162 178.133 175.800 0.284 0.000 1.113 326 F CA 1.763 59.896 58.000 0.222 0.000 1.214 326 F CB -0.035 39.133 39.000 0.280 0.000 0.978 326 F HN 0.021 nan 8.300 nan 0.000 0.474 327 L N -0.374 121.002 121.223 0.255 0.000 2.093 327 L HA -0.150 4.114 4.340 -0.126 0.000 0.208 327 L C 2.781 179.743 176.870 0.153 0.000 1.085 327 L CA 1.181 56.123 54.840 0.170 0.000 0.755 327 L CB -1.464 40.736 42.059 0.236 0.000 0.904 327 L HN 0.319 nan 8.230 nan 0.000 0.435 328 G N -0.265 108.653 108.800 0.197 0.000 2.442 328 G HA2 -0.266 3.619 3.960 -0.126 0.000 0.219 328 G HA3 -0.266 3.619 3.960 -0.126 0.000 0.219 328 G C 1.636 176.645 174.900 0.182 0.000 1.141 328 G CA 0.642 45.908 45.100 0.277 0.000 0.763 328 G HN 0.214 nan 8.290 nan 0.000 0.554 329 M N -0.693 118.810 119.600 -0.163 0.000 2.229 329 M HA 0.103 4.507 4.480 -0.126 0.000 0.264 329 M C 2.259 178.503 176.300 -0.094 0.000 1.063 329 M CA 0.830 55.890 55.300 -0.400 0.000 1.114 329 M CB -0.255 32.079 32.600 -0.443 0.000 1.387 329 M HN 0.281 nan 8.290 nan 0.000 0.420 330 F N 1.143 120.851 119.950 -0.403 0.000 2.102 330 F HA -0.231 4.220 4.527 -0.128 0.000 0.298 330 F C 1.953 177.516 175.800 -0.395 0.000 1.105 330 F CA 1.303 58.813 58.000 -0.818 0.000 1.239 330 F CB -0.274 38.197 39.000 -0.881 0.000 0.991 330 F HN -0.020 nan 8.300 nan 0.000 0.474 331 L N 0.032 121.196 121.223 -0.097 0.000 2.017 331 L HA -0.206 4.059 4.340 -0.126 0.000 0.208 331 L C 2.298 179.125 176.870 -0.072 0.000 1.073 331 L CA 2.172 56.953 54.840 -0.097 0.000 0.745 331 L CB -1.716 40.372 42.059 0.048 0.000 0.894 331 L HN 0.440 nan 8.230 nan 0.000 0.432 332 Y N 0.315 120.585 120.300 -0.051 0.000 2.128 332 Y HA -0.257 4.216 4.550 -0.128 0.000 0.284 332 Y C 2.388 178.247 175.900 -0.067 0.000 1.154 332 Y CA 2.193 60.304 58.100 0.019 0.000 1.149 332 Y CB -0.221 38.389 38.460 0.250 0.000 0.976 332 Y HN 0.262 nan 8.280 nan 0.000 0.505 333 E N -0.561 119.529 120.200 -0.184 0.000 2.077 333 E HA -0.236 4.038 4.350 -0.126 0.000 0.193 333 E C 2.061 178.433 176.600 -0.381 0.000 0.989 333 E CA 1.523 57.735 56.400 -0.313 0.000 0.800 333 E CB -0.782 28.869 29.700 -0.082 0.000 0.746 333 E HN 0.658 nan 8.360 nan 0.000 0.452 334 Y N 0.768 120.732 120.300 -0.560 0.000 2.243 334 Y HA -0.062 4.412 4.550 -0.127 0.000 0.293 334 Y C 2.262 177.977 175.900 -0.308 0.000 1.124 334 Y CA 1.180 58.985 58.100 -0.492 0.000 1.159 334 Y CB -0.263 37.726 38.460 -0.785 0.000 1.008 334 Y HN 0.017 nan 8.280 nan 0.000 0.527 335 A N 1.112 123.862 122.820 -0.117 0.000 1.873 335 A HA -0.202 4.042 4.320 -0.126 0.000 0.215 335 A C 2.323 179.785 177.584 -0.203 0.000 1.186 335 A CA 1.840 53.802 52.037 -0.124 0.000 0.616 335 A CB -0.784 18.129 19.000 -0.145 0.000 0.823 335 A HN 0.565 nan 8.150 nan 0.000 0.442 336 R N 0.525 120.839 120.500 -0.311 0.000 2.139 336 R HA -0.183 4.081 4.340 -0.126 0.000 0.243 336 R C 1.691 177.809 176.300 -0.304 0.000 1.145 336 R CA 1.797 57.699 56.100 -0.330 0.000 0.976 336 R CB -0.488 29.516 30.300 -0.493 0.000 0.866 336 R HN 0.627 nan 8.270 nan 0.000 0.449 337 R N -0.395 119.888 120.500 -0.361 0.000 2.426 337 R HA 0.145 4.409 4.340 -0.126 0.000 0.263 337 R C -0.300 175.589 176.300 -0.684 0.000 0.961 337 R CA -0.080 55.744 56.100 -0.461 0.000 1.086 337 R CB 0.203 30.207 30.300 -0.493 0.000 1.186 337 R HN 0.289 nan 8.270 nan 0.000 0.537 338 H N 1.375 120.224 119.070 -0.369 0.000 2.511 338 H HA 0.206 4.686 4.556 -0.127 0.000 0.228 338 H C -2.071 173.083 175.328 -0.291 0.000 1.424 338 H CA -1.644 54.129 56.048 -0.458 0.000 1.321 338 H CB 1.753 31.078 29.762 -0.729 0.000 1.720 338 H HN 0.159 nan 8.280 nan 0.000 0.512 339 P HA -0.064 nan 4.420 nan 0.000 0.242 339 P C 0.784 178.064 177.300 -0.033 0.000 1.197 339 P CA 0.679 63.723 63.100 -0.093 0.000 0.765 339 P CB 0.353 31.988 31.700 -0.107 0.000 0.936 340 D N -2.336 118.056 120.400 -0.013 0.000 2.350 340 D HA -0.072 4.492 4.640 -0.126 0.000 0.213 340 D C 0.295 176.749 176.300 0.256 0.000 1.031 340 D CA 0.136 54.186 54.000 0.084 0.000 0.861 340 D CB -0.514 40.335 40.800 0.083 0.000 0.926 340 D HN 0.078 nan 8.370 nan 0.000 0.520 341 Y N 1.751 122.054 120.300 0.004 0.000 2.376 341 Y HA 0.365 4.838 4.550 -0.128 0.000 0.325 341 Y C 1.143 176.998 175.900 -0.074 0.000 1.199 341 Y CA -2.449 55.619 58.100 -0.053 0.000 1.206 341 Y CB 1.387 39.788 38.460 -0.098 0.000 1.229 341 Y HN -0.121 nan 8.280 nan 0.000 0.480 342 S N -0.085 115.647 115.700 0.052 0.000 2.601 342 S HA 0.259 4.653 4.470 -0.126 0.000 0.271 342 S C 0.924 175.500 174.600 -0.040 0.000 1.305 342 S CA -0.697 57.496 58.200 -0.012 0.000 1.022 342 S CB 1.067 64.244 63.200 -0.038 0.000 0.940 342 S HN 0.392 nan 8.310 nan 0.000 0.525 343 V N 2.283 122.160 119.914 -0.063 0.000 2.332 343 V HA -0.208 3.837 4.120 -0.126 0.000 0.248 343 V C 2.598 178.642 176.094 -0.083 0.000 1.055 343 V CA 2.125 64.356 62.300 -0.114 0.000 1.038 343 V CB -1.396 30.336 31.823 -0.150 0.000 0.651 343 V HN 0.907 nan 8.190 nan 0.000 0.450 344 V N -1.283 118.603 119.914 -0.047 0.000 2.515 344 V HA -0.181 3.863 4.120 -0.126 0.000 0.250 344 V C 2.347 178.366 176.094 -0.124 0.000 1.058 344 V CA 1.936 64.196 62.300 -0.067 0.000 1.064 344 V CB -0.918 30.870 31.823 -0.058 0.000 0.675 344 V HN 0.467 nan 8.190 nan 0.000 0.461 345 L N 0.123 121.257 121.223 -0.148 0.000 2.027 345 L HA -0.014 4.251 4.340 -0.126 0.000 0.206 345 L C 2.318 179.028 176.870 -0.266 0.000 1.074 345 L CA 1.824 56.526 54.840 -0.231 0.000 0.745 345 L CB -0.608 41.272 42.059 -0.299 0.000 0.898 345 L HN 0.243 nan 8.230 nan 0.000 0.433 346 L N -0.962 120.143 121.223 -0.196 0.000 2.042 346 L HA -0.254 4.010 4.340 -0.126 0.000 0.210 346 L C 2.494 179.225 176.870 -0.233 0.000 1.076 346 L CA 1.405 56.109 54.840 -0.226 0.000 0.749 346 L CB -0.594 41.381 42.059 -0.141 0.000 0.893 346 L HN 0.316 nan 8.230 nan 0.000 0.432 347 L N -1.001 120.121 121.223 -0.168 0.000 2.201 347 L HA -0.165 4.099 4.340 -0.126 0.000 0.212 347 L C 2.736 179.514 176.870 -0.152 0.000 1.105 347 L CA 0.995 55.758 54.840 -0.128 0.000 0.775 347 L CB -0.443 41.564 42.059 -0.087 0.000 0.913 347 L HN 0.209 nan 8.230 nan 0.000 0.440 348 R N -0.075 120.307 120.500 -0.197 0.000 2.090 348 R HA -0.057 4.208 4.340 -0.126 0.000 0.228 348 R C 2.306 178.435 176.300 -0.285 0.000 1.110 348 R CA 0.956 56.933 56.100 -0.205 0.000 0.973 348 R CB -0.218 29.956 30.300 -0.209 0.000 0.869 348 R HN 0.301 nan 8.270 nan 0.000 0.440 349 L N 0.106 121.057 121.223 -0.452 0.000 1.994 349 L HA -0.164 4.101 4.340 -0.126 0.000 0.208 349 L C 2.686 179.315 176.870 -0.402 0.000 1.071 349 L CA 1.396 55.766 54.840 -0.785 0.000 0.745 349 L CB -0.696 40.666 42.059 -1.161 0.000 0.892 349 L HN 0.239 nan 8.230 nan 0.000 0.431 350 A N 0.058 122.765 122.820 -0.188 0.000 1.940 350 A HA -0.263 3.981 4.320 -0.126 0.000 0.219 350 A C 2.298 179.869 177.584 -0.023 0.000 1.176 350 A CA 2.085 54.128 52.037 0.009 0.000 0.631 350 A CB -0.400 18.633 19.000 0.054 0.000 0.814 350 A HN 0.238 nan 8.150 nan 0.000 0.446 351 K N -0.510 119.852 120.400 -0.063 0.000 2.103 351 K HA -0.036 4.208 4.320 -0.126 0.000 0.204 351 K C 1.916 178.498 176.600 -0.030 0.000 1.052 351 K CA 2.034 58.298 56.287 -0.039 0.000 0.945 351 K CB -0.747 31.720 32.500 -0.054 0.000 0.722 351 K HN 0.388 nan 8.250 nan 0.000 0.443 352 T N -0.114 114.420 114.554 -0.034 0.000 2.821 352 T HA -0.125 4.149 4.350 -0.126 0.000 0.267 352 T C 1.336 176.101 174.700 0.109 0.000 1.046 352 T CA 1.357 63.485 62.100 0.046 0.000 1.139 352 T CB -0.486 68.435 68.868 0.088 0.000 0.871 352 T HN 0.277 nan 8.240 nan 0.000 0.454 353 Y N 2.002 122.285 120.300 -0.028 0.000 2.163 353 Y HA -0.100 4.373 4.550 -0.127 0.000 0.288 353 Y C 2.523 178.273 175.900 -0.250 0.000 1.136 353 Y CA 1.692 59.697 58.100 -0.159 0.000 1.147 353 Y CB -0.298 37.832 38.460 -0.550 0.000 0.987 353 Y HN 0.299 nan 8.280 nan 0.000 0.509 354 E N -0.881 119.188 120.200 -0.218 0.000 2.051 354 E HA -0.206 4.068 4.350 -0.126 0.000 0.192 354 E C 1.900 178.374 176.600 -0.210 0.000 0.991 354 E CA 2.060 58.311 56.400 -0.248 0.000 0.799 354 E CB -0.298 29.383 29.700 -0.032 0.000 0.748 354 E HN 0.447 nan 8.360 nan 0.000 0.449 355 T N 0.140 114.631 114.554 -0.106 0.000 2.803 355 T HA -0.128 4.147 4.350 -0.126 0.000 0.269 355 T C 1.790 176.432 174.700 -0.098 0.000 1.052 355 T CA 1.695 63.757 62.100 -0.064 0.000 1.136 355 T CB -0.365 68.487 68.868 -0.026 0.000 0.864 355 T HN 0.263 nan 8.240 nan 0.000 0.467 356 T N 2.136 116.597 114.554 -0.154 0.000 2.812 356 T HA 0.141 4.415 4.350 -0.126 0.000 0.264 356 T C 1.959 176.524 174.700 -0.225 0.000 1.042 356 T CA 0.660 62.670 62.100 -0.149 0.000 1.140 356 T CB -0.263 68.531 68.868 -0.123 0.000 0.870 356 T HN 0.281 nan 8.240 nan 0.000 0.445 357 L N 0.732 121.678 121.223 -0.462 0.000 2.093 357 L HA -0.032 4.232 4.340 -0.126 0.000 0.208 357 L C 2.873 179.594 176.870 -0.248 0.000 1.085 357 L CA 1.002 55.518 54.840 -0.540 0.000 0.755 357 L CB -0.570 40.783 42.059 -1.176 0.000 0.904 357 L HN 0.143 nan 8.230 nan 0.000 0.435 358 E N 1.250 121.363 120.200 -0.145 0.000 2.049 358 E HA -0.250 4.024 4.350 -0.126 0.000 0.198 358 E C 2.106 178.729 176.600 0.037 0.000 1.007 358 E CA 1.920 58.358 56.400 0.064 0.000 0.809 358 E CB -0.104 29.638 29.700 0.070 0.000 0.749 358 E HN 0.610 nan 8.360 nan 0.000 0.450 359 K N -0.241 120.158 120.400 -0.001 0.000 2.044 359 K HA 0.001 4.245 4.320 -0.126 0.000 0.204 359 K C 2.525 179.137 176.600 0.019 0.000 1.049 359 K CA 1.406 57.699 56.287 0.010 0.000 0.945 359 K CB -0.683 31.818 32.500 0.001 0.000 0.724 359 K HN -0.001 nan 8.250 nan 0.000 0.440 360 c N 1.481 120.090 118.600 0.015 0.000 2.413 360 c HA -0.111 4.383 4.570 -0.126 0.000 0.277 360 c C 2.722 176.863 174.090 0.085 0.000 1.228 360 c CA 0.691 57.053 56.329 0.055 0.000 1.731 360 c CB -0.971 41.609 42.510 0.116 0.000 2.042 360 c HN 0.689 nan 8.230 nan 0.000 0.468 361 c N 1.160 119.814 118.600 0.090 0.000 2.460 361 c HA 0.097 4.592 4.570 -0.126 0.000 0.291 361 c C 2.350 176.491 174.090 0.084 0.000 1.493 361 c CA 0.930 57.327 56.329 0.113 0.000 1.748 361 c CB -2.139 40.452 42.510 0.135 0.000 1.656 361 c HN 0.713 nan 8.230 nan 0.000 0.576 362 A N -0.540 122.317 122.820 0.062 0.000 2.390 362 A HA 0.658 4.902 4.320 -0.126 0.000 0.232 362 A C 1.087 178.690 177.584 0.033 0.000 1.233 362 A CA 0.594 52.658 52.037 0.045 0.000 0.907 362 A CB -0.086 18.937 19.000 0.039 0.000 0.967 362 A HN 0.463 nan 8.150 nan 0.000 0.512 363 A N -0.870 121.971 122.820 0.034 0.000 2.257 363 A HA 0.722 4.967 4.320 -0.126 0.000 0.290 363 A C 1.570 179.164 177.584 0.018 0.000 1.201 363 A CA 0.257 52.305 52.037 0.019 0.000 0.863 363 A CB -0.053 18.953 19.000 0.010 0.000 1.256 363 A HN 0.923 nan 8.150 nan 0.000 0.506 364 A N -0.953 121.872 122.820 0.008 0.000 1.855 364 A HA 0.126 4.370 4.320 -0.126 0.000 0.213 364 A C 0.745 178.332 177.584 0.005 0.000 1.195 364 A CA 1.943 53.984 52.037 0.006 0.000 0.610 364 A CB -0.292 18.709 19.000 0.001 0.000 0.837 364 A HN 0.721 nan 8.150 nan 0.000 0.444 365 D N -1.548 118.851 120.400 -0.002 0.000 2.458 365 D HA 0.418 4.983 4.640 -0.126 0.000 0.258 365 D C -2.080 174.202 176.300 -0.030 0.000 1.134 365 D CA -2.161 51.836 54.000 -0.006 0.000 0.915 365 D CB 1.183 41.980 40.800 -0.004 0.000 1.028 365 D HN -0.054 nan 8.370 nan 0.000 0.508 366 P HA -0.233 nan 4.420 nan 0.000 0.213 366 P C 1.408 178.464 177.300 -0.406 0.000 1.170 366 P CA 1.179 64.265 63.100 -0.023 0.000 0.902 366 P CB -0.081 31.715 31.700 0.159 0.000 0.789 367 H N 0.661 119.396 119.070 -0.557 0.000 2.292 367 H HA -0.224 4.256 4.556 -0.126 0.000 0.292 367 H C 1.699 176.609 175.328 -0.696 0.000 1.100 367 H CA 2.282 57.791 56.048 -0.899 0.000 1.238 367 H CB -0.602 28.942 29.762 -0.363 0.000 1.355 367 H HN 0.195 nan 8.280 nan 0.000 0.484 368 E N -0.309 119.688 120.200 -0.338 0.000 2.085 368 E HA -0.172 4.102 4.350 -0.126 0.000 0.194 368 E C 2.713 179.122 176.600 -0.318 0.000 0.994 368 E CA 1.209 57.445 56.400 -0.273 0.000 0.801 368 E CB -0.268 29.403 29.700 -0.047 0.000 0.743 368 E HN 0.459 nan 8.360 nan 0.000 0.453 369 c N 0.910 119.351 118.600 -0.265 0.000 2.436 369 c HA -0.164 4.330 4.570 -0.126 0.000 0.277 369 c C 2.531 176.548 174.090 -0.122 0.000 1.241 369 c CA 1.240 57.478 56.329 -0.151 0.000 1.721 369 c CB -0.982 41.484 42.510 -0.073 0.000 2.043 369 c HN 0.607 nan 8.230 nan 0.000 0.472 370 Y N 0.746 120.968 120.300 -0.130 0.000 2.495 370 Y HA 0.604 5.078 4.550 -0.126 0.000 0.293 370 Y C 1.675 177.481 175.900 -0.155 0.000 1.186 370 Y CA 0.022 58.045 58.100 -0.128 0.000 1.266 370 Y CB -1.397 36.988 38.460 -0.125 0.000 1.101 370 Y HN 0.207 nan 8.280 nan 0.000 0.517 371 A N 1.314 123.983 122.820 -0.251 0.000 2.014 371 A HA -0.027 4.217 4.320 -0.126 0.000 0.218 371 A C 1.742 179.246 177.584 -0.133 0.000 1.163 371 A CA 0.887 52.760 52.037 -0.273 0.000 0.652 371 A CB -0.246 18.466 19.000 -0.481 0.000 0.808 371 A HN 0.459 nan 8.150 nan 0.000 0.449 372 K N -0.285 120.066 120.400 -0.080 0.000 2.593 372 K HA 0.249 4.494 4.320 -0.126 0.000 0.208 372 K C 0.955 177.554 176.600 -0.003 0.000 1.051 372 K CA -0.004 56.257 56.287 -0.045 0.000 1.111 372 K CB 0.677 33.157 32.500 -0.034 0.000 0.849 372 K HN 0.186 nan 8.250 nan 0.000 0.479 373 V N 0.445 120.373 119.914 0.022 0.000 2.469 373 V HA -0.237 3.808 4.120 -0.126 0.000 0.251 373 V C 1.362 177.365 176.094 -0.151 0.000 1.064 373 V CA 1.807 64.117 62.300 0.017 0.000 1.066 373 V CB -0.379 31.521 31.823 0.128 0.000 0.667 373 V HN 0.291 nan 8.190 nan 0.000 0.461 374 F N 0.952 120.640 119.950 -0.436 0.000 2.451 374 F HA 0.000 4.453 4.527 -0.124 0.000 0.299 374 F C 1.998 177.685 175.800 -0.188 0.000 1.101 374 F CA 1.347 59.049 58.000 -0.497 0.000 1.436 374 F CB -1.018 37.872 39.000 -0.184 0.000 1.074 374 F HN 0.362 nan 8.300 nan 0.000 0.553 375 D N -0.594 119.852 120.400 0.077 0.000 2.277 375 D HA -0.088 4.476 4.640 -0.126 0.000 0.208 375 D C 2.018 178.370 176.300 0.088 0.000 0.962 375 D CA 0.589 54.638 54.000 0.081 0.000 0.865 375 D CB 0.000 40.832 40.800 0.054 0.000 0.939 375 D HN 0.143 nan 8.370 nan 0.000 0.510 376 E N -0.255 119.994 120.200 0.082 0.000 2.285 376 E HA -0.065 4.209 4.350 -0.126 0.000 0.194 376 E C 1.217 178.014 176.600 0.328 0.000 0.997 376 E CA 0.464 56.960 56.400 0.161 0.000 0.845 376 E CB 0.087 29.887 29.700 0.168 0.000 0.782 376 E HN 0.356 nan 8.360 nan 0.000 0.491 377 F N 1.433 121.390 119.950 0.013 0.000 2.219 377 F HA 0.038 4.492 4.527 -0.123 0.000 0.294 377 F C 2.345 178.109 175.800 -0.060 0.000 1.086 377 F CA 0.286 58.248 58.000 -0.063 0.000 1.330 377 F CB -0.876 38.051 39.000 -0.121 0.000 1.047 377 F HN -0.047 nan 8.300 nan 0.000 0.495 378 K N 0.576 121.094 120.400 0.197 0.000 2.049 378 K HA -0.240 4.004 4.320 -0.126 0.000 0.219 378 K C -0.664 175.961 176.600 0.040 0.000 1.056 378 K CA 2.436 58.784 56.287 0.101 0.000 0.946 378 K CB -1.320 31.236 32.500 0.094 0.000 0.723 378 K HN 0.111 nan 8.250 nan 0.000 0.453 379 P HA -0.138 nan 4.420 nan 0.000 0.216 379 P C 1.155 178.435 177.300 -0.034 0.000 1.150 379 P CA 1.208 64.311 63.100 0.006 0.000 0.837 379 P CB 0.034 31.744 31.700 0.017 0.000 0.786 380 L N -1.623 119.570 121.223 -0.050 0.000 2.217 380 L HA -0.080 4.184 4.340 -0.126 0.000 0.211 380 L C 2.135 178.890 176.870 -0.192 0.000 1.107 380 L CA 0.995 55.761 54.840 -0.124 0.000 0.783 380 L CB -0.671 41.287 42.059 -0.169 0.000 0.919 380 L HN -0.113 nan 8.230 nan 0.000 0.442 381 V N -0.514 119.282 119.914 -0.198 0.000 2.788 381 V HA -0.136 3.908 4.120 -0.126 0.000 0.251 381 V C 2.192 178.171 176.094 -0.192 0.000 1.068 381 V CA 1.212 63.331 62.300 -0.301 0.000 1.090 381 V CB -0.171 31.467 31.823 -0.309 0.000 0.710 381 V HN 0.420 nan 8.190 nan 0.000 0.467 382 E N -0.285 119.853 120.200 -0.103 0.000 2.112 382 E HA -0.167 4.107 4.350 -0.126 0.000 0.190 382 E C 2.218 178.782 176.600 -0.059 0.000 0.979 382 E CA 0.632 56.995 56.400 -0.061 0.000 0.814 382 E CB -0.048 29.637 29.700 -0.026 0.000 0.762 382 E HN 0.496 nan 8.360 nan 0.000 0.460 383 E N 1.022 121.182 120.200 -0.066 0.000 2.033 383 E HA -0.170 4.104 4.350 -0.126 0.000 0.199 383 E C -0.689 175.878 176.600 -0.056 0.000 1.011 383 E CA 1.629 57.997 56.400 -0.054 0.000 0.815 383 E CB -0.953 28.711 29.700 -0.059 0.000 0.755 383 E HN 0.137 nan 8.360 nan 0.000 0.451 384 P HA -0.127 nan 4.420 nan 0.000 0.215 384 P C 1.355 178.621 177.300 -0.055 0.000 1.153 384 P CA 1.644 64.698 63.100 -0.076 0.000 0.853 384 P CB -0.137 31.490 31.700 -0.123 0.000 0.788 385 Q N -1.056 118.706 119.800 -0.064 0.000 2.084 385 Q HA -0.147 4.117 4.340 -0.126 0.000 0.202 385 Q C 1.913 177.905 176.000 -0.014 0.000 0.978 385 Q CA 1.128 56.911 55.803 -0.035 0.000 0.844 385 Q CB -0.523 28.197 28.738 -0.031 0.000 0.898 385 Q HN 0.318 nan 8.270 nan 0.000 0.426 386 N N 0.564 119.255 118.700 -0.014 0.000 2.216 386 N HA -0.112 4.552 4.740 -0.126 0.000 0.183 386 N C 1.758 177.274 175.510 0.010 0.000 1.017 386 N CA 0.662 53.712 53.050 0.000 0.000 0.861 386 N CB -0.141 38.345 38.487 -0.001 0.000 0.986 386 N HN 0.119 nan 8.380 nan 0.000 0.428 387 L N 1.416 122.642 121.223 0.006 0.000 1.989 387 L HA -0.113 4.151 4.340 -0.126 0.000 0.211 387 L C 1.975 178.866 176.870 0.035 0.000 1.071 387 L CA 1.249 56.102 54.840 0.023 0.000 0.749 387 L CB -0.465 41.604 42.059 0.017 0.000 0.890 387 L HN 0.036 nan 8.230 nan 0.000 0.431 388 I N -0.512 120.068 120.570 0.018 0.000 2.163 388 I HA -0.325 3.770 4.170 -0.126 0.000 0.243 388 I C 2.747 178.874 176.117 0.017 0.000 1.085 388 I CA 1.561 62.870 61.300 0.014 0.000 1.347 388 I CB -1.661 36.335 38.000 -0.005 0.000 1.044 388 I HN 0.258 nan 8.210 nan 0.000 0.408 389 K N 0.589 120.998 120.400 0.016 0.000 2.063 389 K HA -0.189 4.055 4.320 -0.126 0.000 0.208 389 K C 2.062 178.680 176.600 0.030 0.000 1.048 389 K CA 1.535 57.834 56.287 0.019 0.000 0.928 389 K CB -0.395 32.115 32.500 0.017 0.000 0.713 389 K HN 0.555 nan 8.250 nan 0.000 0.442 390 Q N 0.038 119.862 119.800 0.039 0.000 1.942 390 Q HA -0.067 4.197 4.340 -0.126 0.000 0.203 390 Q C 2.271 178.318 176.000 0.079 0.000 0.987 390 Q CA 1.840 57.676 55.803 0.055 0.000 0.844 390 Q CB -0.394 28.380 28.738 0.059 0.000 0.911 390 Q HN 0.515 nan 8.270 nan 0.000 0.423 391 N N 0.245 119.012 118.700 0.111 0.000 2.334 391 N HA -0.149 4.515 4.740 -0.126 0.000 0.187 391 N C 1.649 177.183 175.510 0.041 0.000 1.016 391 N CA 0.955 54.114 53.050 0.182 0.000 0.879 391 N CB -0.193 38.455 38.487 0.269 0.000 0.965 391 N HN 0.287 nan 8.380 nan 0.000 0.438 392 c N 0.590 119.196 118.600 0.009 0.000 2.512 392 c HA 0.053 4.547 4.570 -0.126 0.000 0.276 392 c C 2.952 177.064 174.090 0.036 0.000 1.368 392 c CA 0.854 57.173 56.329 -0.017 0.000 1.755 392 c CB -0.763 41.736 42.510 -0.018 0.000 2.008 392 c HN 0.629 nan 8.230 nan 0.000 0.511 393 E N 0.326 120.545 120.200 0.032 0.000 2.107 393 E HA -0.157 4.117 4.350 -0.126 0.000 0.191 393 E C 1.779 178.391 176.600 0.020 0.000 0.982 393 E CA 1.285 57.702 56.400 0.028 0.000 0.809 393 E CB -0.587 29.131 29.700 0.030 0.000 0.756 393 E HN 0.539 nan 8.360 nan 0.000 0.459 394 L N -0.733 120.517 121.223 0.045 0.000 2.056 394 L HA 0.066 4.330 4.340 -0.126 0.000 0.207 394 L C 2.401 179.262 176.870 -0.015 0.000 1.078 394 L CA 2.070 56.953 54.840 0.072 0.000 0.749 394 L CB -0.486 41.697 42.059 0.206 0.000 0.901 394 L HN 0.448 nan 8.230 nan 0.000 0.433 395 F N 0.794 120.518 119.950 -0.377 0.000 2.095 395 F HA -0.245 4.210 4.527 -0.121 0.000 0.298 395 F C 2.301 177.948 175.800 -0.255 0.000 1.104 395 F CA 2.122 59.757 58.000 -0.610 0.000 1.232 395 F CB -0.393 38.078 39.000 -0.883 0.000 0.987 395 F HN 0.213 nan 8.300 nan 0.000 0.475 396 E N -0.432 119.627 120.200 -0.235 0.000 2.160 396 E HA -0.301 3.973 4.350 -0.126 0.000 0.195 396 E C 2.166 178.625 176.600 -0.236 0.000 0.991 396 E CA 1.407 57.657 56.400 -0.251 0.000 0.810 396 E CB -0.268 29.401 29.700 -0.052 0.000 0.742 396 E HN 0.630 nan 8.360 nan 0.000 0.466 397 Q N 0.217 119.921 119.800 -0.160 0.000 2.123 397 Q HA -0.048 4.216 4.340 -0.126 0.000 0.196 397 Q C 2.070 178.004 176.000 -0.109 0.000 0.958 397 Q CA 0.603 56.346 55.803 -0.100 0.000 0.841 397 Q CB 0.268 28.983 28.738 -0.038 0.000 0.915 397 Q HN 0.263 nan 8.270 nan 0.000 0.455 398 L N -0.448 120.704 121.223 -0.117 0.000 2.307 398 L HA 0.259 4.524 4.340 -0.126 0.000 0.211 398 L C 1.034 177.832 176.870 -0.120 0.000 1.099 398 L CA 0.396 55.197 54.840 -0.065 0.000 0.816 398 L CB -0.165 41.923 42.059 0.049 0.000 0.952 398 L HN 0.395 nan 8.230 nan 0.000 0.455 399 G N 0.592 109.186 108.800 -0.343 0.000 2.746 399 G HA2 -0.262 3.622 3.960 -0.126 0.000 0.685 399 G HA3 -0.262 3.622 3.960 -0.126 0.000 0.685 399 G C 0.260 175.058 174.900 -0.170 0.000 1.350 399 G CA 0.093 44.974 45.100 -0.364 0.000 0.837 399 G HN 0.261 nan 8.290 nan 0.000 0.564 400 E N -0.528 119.677 120.200 0.008 0.000 2.023 400 E HA -0.230 4.044 4.350 -0.126 0.000 0.196 400 E C 2.077 178.861 176.600 0.306 0.000 1.003 400 E CA 2.095 58.692 56.400 0.328 0.000 0.809 400 E CB -0.230 29.674 29.700 0.340 0.000 0.755 400 E HN 0.734 nan 8.360 nan 0.000 0.449 401 Y N 1.391 121.763 120.300 0.120 0.000 2.081 401 Y HA -0.301 4.172 4.550 -0.128 0.000 0.280 401 Y C 2.525 178.480 175.900 0.092 0.000 1.163 401 Y CA 2.441 60.594 58.100 0.088 0.000 1.135 401 Y CB -0.565 37.925 38.460 0.050 0.000 0.970 401 Y HN -0.121 nan 8.280 nan 0.000 0.498 402 K N -0.365 120.027 120.400 -0.014 0.000 2.097 402 K HA -0.154 4.090 4.320 -0.126 0.000 0.206 402 K C 1.921 178.527 176.600 0.009 0.000 1.049 402 K CA 1.224 57.453 56.287 -0.096 0.000 0.933 402 K CB -1.295 31.220 32.500 0.025 0.000 0.717 402 K HN 0.552 nan 8.250 nan 0.000 0.442 403 F N 2.113 122.048 119.950 -0.026 0.000 2.134 403 F HA -0.162 4.287 4.527 -0.130 0.000 0.299 403 F C 2.277 178.081 175.800 0.005 0.000 1.097 403 F CA 1.601 59.627 58.000 0.044 0.000 1.264 403 F CB -0.341 38.786 39.000 0.211 0.000 1.001 403 F HN 0.174 nan 8.300 nan 0.000 0.479 404 Q N -0.140 119.659 119.800 -0.002 0.000 2.124 404 Q HA -0.208 4.057 4.340 -0.126 0.000 0.202 404 Q C 1.924 177.792 176.000 -0.221 0.000 0.977 404 Q CA 1.483 57.200 55.803 -0.144 0.000 0.850 404 Q CB -0.338 28.373 28.738 -0.045 0.000 0.901 404 Q HN 0.413 nan 8.270 nan 0.000 0.429 405 N N 0.740 119.282 118.700 -0.263 0.000 2.120 405 N HA -0.134 4.530 4.740 -0.126 0.000 0.188 405 N C 1.681 177.084 175.510 -0.179 0.000 1.024 405 N CA 1.378 54.275 53.050 -0.256 0.000 0.852 405 N CB -0.399 37.884 38.487 -0.340 0.000 1.003 405 N HN 0.241 nan 8.380 nan 0.000 0.424 406 A N 1.195 123.912 122.820 -0.172 0.000 1.908 406 A HA -0.075 4.169 4.320 -0.126 0.000 0.218 406 A C 2.375 179.857 177.584 -0.169 0.000 1.181 406 A CA 1.031 52.984 52.037 -0.141 0.000 0.627 406 A CB -0.743 18.192 19.000 -0.108 0.000 0.818 406 A HN 0.230 nan 8.150 nan 0.000 0.445 407 L N -0.911 120.148 121.223 -0.274 0.000 2.156 407 L HA -0.091 4.173 4.340 -0.126 0.000 0.208 407 L C 2.536 179.367 176.870 -0.066 0.000 1.095 407 L CA 0.542 55.263 54.840 -0.199 0.000 0.770 407 L CB -0.374 41.469 42.059 -0.360 0.000 0.914 407 L HN 0.384 nan 8.230 nan 0.000 0.439 408 L N -0.838 120.317 121.223 -0.114 0.000 1.994 408 L HA -0.233 4.031 4.340 -0.126 0.000 0.208 408 L C 2.528 179.380 176.870 -0.030 0.000 1.071 408 L CA 1.191 55.987 54.840 -0.073 0.000 0.745 408 L CB -0.338 41.660 42.059 -0.103 0.000 0.892 408 L HN 0.055 nan 8.230 nan 0.000 0.431 409 V N -0.498 119.388 119.914 -0.046 0.000 2.332 409 V HA -0.319 3.725 4.120 -0.126 0.000 0.248 409 V C 2.604 178.682 176.094 -0.027 0.000 1.055 409 V CA 1.769 64.049 62.300 -0.032 0.000 1.038 409 V CB -0.663 31.139 31.823 -0.036 0.000 0.651 409 V HN 0.415 nan 8.190 nan 0.000 0.450 410 R N -1.327 119.160 120.500 -0.023 0.000 2.070 410 R HA -0.179 4.085 4.340 -0.126 0.000 0.233 410 R C 2.374 178.610 176.300 -0.108 0.000 1.137 410 R CA 2.113 58.180 56.100 -0.054 0.000 0.945 410 R CB -0.386 29.892 30.300 -0.036 0.000 0.845 410 R HN 0.520 nan 8.270 nan 0.000 0.430 411 Y N 0.179 120.416 120.300 -0.105 0.000 2.242 411 Y HA -0.169 4.310 4.550 -0.119 0.000 0.291 411 Y C 2.573 178.413 175.900 -0.099 0.000 1.137 411 Y CA 1.702 59.740 58.100 -0.104 0.000 1.181 411 Y CB -0.350 38.027 38.460 -0.139 0.000 0.989 411 Y HN 0.115 nan 8.280 nan 0.000 0.527 412 T N -0.259 114.304 114.554 0.015 0.000 2.746 412 T HA -0.173 4.101 4.350 -0.126 0.000 0.267 412 T C 1.789 176.422 174.700 -0.112 0.000 1.039 412 T CA 1.467 63.539 62.100 -0.047 0.000 1.142 412 T CB -0.157 68.689 68.868 -0.036 0.000 0.866 412 T HN 0.281 nan 8.240 nan 0.000 0.444 413 K N 0.824 121.166 120.400 -0.097 0.000 2.211 413 K HA -0.015 4.229 4.320 -0.126 0.000 0.203 413 K C 2.339 178.857 176.600 -0.136 0.000 1.050 413 K CA 0.909 57.131 56.287 -0.108 0.000 0.945 413 K CB -0.001 32.455 32.500 -0.073 0.000 0.732 413 K HN 0.313 nan 8.250 nan 0.000 0.451 414 K N 0.453 120.756 120.400 -0.162 0.000 2.031 414 K HA -0.046 4.198 4.320 -0.126 0.000 0.205 414 K C 0.940 177.464 176.600 -0.126 0.000 1.049 414 K CA 1.185 57.371 56.287 -0.168 0.000 0.939 414 K CB 0.352 32.687 32.500 -0.275 0.000 0.717 414 K HN 0.026 nan 8.250 nan 0.000 0.438 415 V N -1.529 118.317 119.914 -0.114 0.000 2.405 415 V HA 0.243 4.287 4.120 -0.126 0.000 0.253 415 V C -2.652 173.360 176.094 -0.137 0.000 0.963 415 V CA -1.579 60.667 62.300 -0.089 0.000 1.003 415 V CB 1.028 32.846 31.823 -0.009 0.000 1.251 415 V HN -0.072 nan 8.190 nan 0.000 0.520 416 P HA -0.134 nan 4.420 nan 0.000 0.218 416 P C 1.405 178.542 177.300 -0.272 0.000 1.146 416 P CA 1.439 64.260 63.100 -0.465 0.000 0.813 416 P CB 0.241 31.172 31.700 -1.281 0.000 0.778 417 Q N -0.980 118.735 119.800 -0.141 0.000 2.230 417 Q HA -0.008 4.256 4.340 -0.126 0.000 0.202 417 Q C 0.598 176.627 176.000 0.048 0.000 0.963 417 Q CA 0.427 56.240 55.803 0.018 0.000 0.866 417 Q CB -0.896 27.886 28.738 0.074 0.000 0.931 417 Q HN 0.105 nan 8.270 nan 0.000 0.452 418 V N 2.350 122.288 119.914 0.040 0.000 2.694 418 V HA -0.039 4.005 4.120 -0.126 0.000 0.306 418 V C 0.540 176.656 176.094 0.038 0.000 1.054 418 V CA -0.079 62.265 62.300 0.073 0.000 1.161 418 V CB 0.631 32.490 31.823 0.061 0.000 0.916 418 V HN 0.384 nan 8.190 nan 0.000 0.490 419 S N 3.079 118.803 115.700 0.040 0.000 2.558 419 S HA -0.014 4.380 4.470 -0.126 0.000 0.288 419 S C 1.269 175.869 174.600 -0.001 0.000 1.318 419 S CA 0.129 58.339 58.200 0.017 0.000 1.056 419 S CB 0.739 63.945 63.200 0.010 0.000 0.853 419 S HN 0.801 nan 8.310 nan 0.000 0.505 420 T N 4.001 118.550 114.554 -0.010 0.000 2.778 420 T HA -0.049 4.225 4.350 -0.126 0.000 0.269 420 T C -0.950 173.727 174.700 -0.037 0.000 1.050 420 T CA 1.798 63.881 62.100 -0.029 0.000 1.137 420 T CB -1.393 67.450 68.868 -0.042 0.000 0.860 420 T HN 0.613 nan 8.240 nan 0.000 0.468 421 P HA 0.016 nan 4.420 nan 0.000 0.216 421 P C 1.659 178.938 177.300 -0.036 0.000 1.153 421 P CA 1.032 64.112 63.100 -0.034 0.000 0.844 421 P CB -0.212 31.471 31.700 -0.027 0.000 0.787 422 T N -0.061 114.476 114.554 -0.029 0.000 2.746 422 T HA -0.094 4.180 4.350 -0.126 0.000 0.267 422 T C 1.780 176.445 174.700 -0.059 0.000 1.039 422 T CA 1.078 63.157 62.100 -0.035 0.000 1.142 422 T CB -0.966 67.896 68.868 -0.011 0.000 0.866 422 T HN 0.020 nan 8.240 nan 0.000 0.444 423 L N 0.624 121.817 121.223 -0.050 0.000 2.017 423 L HA -0.111 4.153 4.340 -0.126 0.000 0.208 423 L C 2.696 179.514 176.870 -0.088 0.000 1.073 423 L CA 1.022 55.822 54.840 -0.067 0.000 0.745 423 L CB -0.674 41.361 42.059 -0.040 0.000 0.894 423 L HN 0.137 nan 8.230 nan 0.000 0.432 424 V N -0.116 119.756 119.914 -0.070 0.000 2.287 424 V HA -0.317 3.727 4.120 -0.126 0.000 0.248 424 V C 2.519 178.569 176.094 -0.073 0.000 1.053 424 V CA 2.145 64.403 62.300 -0.070 0.000 1.027 424 V CB -0.464 31.325 31.823 -0.056 0.000 0.646 424 V HN 0.476 nan 8.190 nan 0.000 0.447 425 E N 0.280 120.439 120.200 -0.067 0.000 2.031 425 E HA -0.180 4.094 4.350 -0.126 0.000 0.193 425 E C 2.056 178.596 176.600 -0.101 0.000 0.994 425 E CA 1.851 58.212 56.400 -0.064 0.000 0.800 425 E CB -0.462 29.207 29.700 -0.052 0.000 0.752 425 E HN 0.308 nan 8.360 nan 0.000 0.447 426 V N 0.302 120.130 119.914 -0.143 0.000 2.343 426 V HA -0.251 3.793 4.120 -0.126 0.000 0.247 426 V C 2.377 178.303 176.094 -0.279 0.000 1.051 426 V CA 2.017 64.182 62.300 -0.225 0.000 1.036 426 V CB -0.581 31.078 31.823 -0.273 0.000 0.654 426 V HN 0.269 nan 8.190 nan 0.000 0.451 427 S N -0.552 114.996 115.700 -0.254 0.000 2.368 427 S HA -0.140 4.254 4.470 -0.126 0.000 0.224 427 S C 2.049 176.545 174.600 -0.174 0.000 1.029 427 S CA 1.209 59.249 58.200 -0.267 0.000 0.988 427 S CB -0.263 62.816 63.200 -0.202 0.000 0.838 427 S HN 0.551 nan 8.310 nan 0.000 0.462 428 R N 1.598 122.035 120.500 -0.105 0.000 2.073 428 R HA -0.035 4.230 4.340 -0.126 0.000 0.234 428 R C 1.977 178.271 176.300 -0.010 0.000 1.134 428 R CA 1.441 57.520 56.100 -0.035 0.000 0.952 428 R CB -0.561 29.737 30.300 -0.004 0.000 0.850 428 R HN 0.334 nan 8.270 nan 0.000 0.433 429 N N 1.160 119.837 118.700 -0.038 0.000 2.043 429 N HA -0.143 4.521 4.740 -0.126 0.000 0.193 429 N C 1.973 177.494 175.510 0.018 0.000 1.037 429 N CA 1.215 54.267 53.050 0.003 0.000 0.851 429 N CB -0.444 38.001 38.487 -0.070 0.000 1.027 429 N HN 0.168 nan 8.380 nan 0.000 0.422 430 L N 0.188 121.336 121.223 -0.125 0.000 2.081 430 L HA -0.128 4.137 4.340 -0.126 0.000 0.212 430 L C 2.314 179.200 176.870 0.026 0.000 1.080 430 L CA 1.420 56.180 54.840 -0.132 0.000 0.754 430 L CB -0.881 40.985 42.059 -0.321 0.000 0.893 430 L HN 0.257 nan 8.230 nan 0.000 0.433 431 G N -0.389 108.420 108.800 0.016 0.000 2.471 431 G HA2 -0.186 3.699 3.960 -0.126 0.000 0.219 431 G HA3 -0.186 3.699 3.960 -0.126 0.000 0.219 431 G C 1.647 176.698 174.900 0.251 0.000 1.125 431 G CA 0.195 45.400 45.100 0.174 0.000 0.775 431 G HN 0.321 nan 8.290 nan 0.000 0.548 432 K N 0.071 120.570 120.400 0.165 0.000 2.283 432 K HA 0.062 4.306 4.320 -0.126 0.000 0.202 432 K C 2.333 178.908 176.600 -0.043 0.000 1.048 432 K CA 0.386 56.724 56.287 0.085 0.000 0.948 432 K CB -0.156 32.395 32.500 0.085 0.000 0.742 432 K HN 0.191 nan 8.250 nan 0.000 0.458 433 V N 1.430 121.405 119.914 0.102 0.000 2.546 433 V HA -0.224 3.820 4.120 -0.126 0.000 0.254 433 V C 2.020 177.957 176.094 -0.262 0.000 1.076 433 V CA 2.292 64.582 62.300 -0.016 0.000 1.087 433 V CB -0.629 31.341 31.823 0.244 0.000 0.674 433 V HN 0.482 nan 8.190 nan 0.000 0.470 434 G N -0.903 107.667 108.800 -0.383 0.000 2.421 434 G HA2 -0.222 3.662 3.960 -0.126 0.000 0.216 434 G HA3 -0.222 3.662 3.960 -0.126 0.000 0.216 434 G C 1.730 175.759 174.900 -1.451 0.000 1.171 434 G CA 1.100 45.467 45.100 -1.223 0.000 0.775 434 G HN 0.605 nan 8.290 nan 0.000 0.543 435 S N -0.019 115.215 115.700 -0.778 0.000 2.414 435 S HA -0.038 4.356 4.470 -0.126 0.000 0.227 435 S C 2.140 176.613 174.600 -0.212 0.000 1.022 435 S CA 1.239 59.268 58.200 -0.285 0.000 0.958 435 S CB 0.007 63.216 63.200 0.014 0.000 0.797 435 S HN 0.354 nan 8.310 nan 0.000 0.493 436 K N 0.536 120.771 120.400 -0.277 0.000 2.217 436 K HA 0.058 4.302 4.320 -0.126 0.000 0.202 436 K C 1.690 178.115 176.600 -0.291 0.000 1.051 436 K CA 1.212 57.338 56.287 -0.268 0.000 0.952 436 K CB -0.765 31.479 32.500 -0.427 0.000 0.736 436 K HN 0.687 nan 8.250 nan 0.000 0.453 437 c N -2.088 116.312 118.600 -0.332 0.000 2.878 437 c HA 0.322 4.816 4.570 -0.126 0.000 0.490 437 c C 2.581 176.544 174.090 -0.210 0.000 1.339 437 c CA -0.189 55.919 56.329 -0.369 0.000 2.353 437 c CB -0.619 41.697 42.510 -0.323 0.000 3.174 437 c HN 0.679 nan 8.230 nan 0.000 0.569 438 c N 2.057 120.524 118.600 -0.222 0.000 2.403 438 c HA -0.097 4.397 4.570 -0.126 0.000 0.282 438 c C 3.032 177.135 174.090 0.021 0.000 1.297 438 c CA 2.110 58.369 56.329 -0.117 0.000 1.785 438 c CB -1.436 40.959 42.510 -0.191 0.000 1.963 438 c HN 0.754 nan 8.230 nan 0.000 0.507 439 K N -0.351 120.095 120.400 0.077 0.000 2.439 439 K HA -0.018 4.226 4.320 -0.126 0.000 0.197 439 K C 0.528 177.212 176.600 0.140 0.000 1.041 439 K CA 0.947 57.303 56.287 0.116 0.000 0.970 439 K CB -0.632 31.933 32.500 0.108 0.000 0.773 439 K HN 0.723 nan 8.250 nan 0.000 0.479 440 H N 0.319 119.369 119.070 -0.034 0.000 2.603 440 H HA 0.310 4.792 4.556 -0.123 0.000 0.370 440 H C -2.108 173.209 175.328 -0.018 0.000 1.225 440 H CA -1.847 54.185 56.048 -0.027 0.000 1.410 440 H CB 0.977 30.718 29.762 -0.035 0.000 1.495 440 H HN 0.185 nan 8.280 nan 0.000 0.602 441 P HA 0.060 nan 4.420 nan 0.000 0.279 441 P C 0.239 177.576 177.300 0.061 0.000 1.252 441 P CA -0.380 62.751 63.100 0.052 0.000 0.811 441 P CB 1.396 33.108 31.700 0.020 0.000 1.035 442 E N 1.982 122.207 120.200 0.042 0.000 2.172 442 E HA -0.286 3.988 4.350 -0.126 0.000 0.213 442 E C 2.116 178.745 176.600 0.049 0.000 1.051 442 E CA 2.871 59.295 56.400 0.041 0.000 0.860 442 E CB -1.167 28.554 29.700 0.035 0.000 0.755 442 E HN 0.574 nan 8.360 nan 0.000 0.462 443 A N 0.166 123.014 122.820 0.045 0.000 1.927 443 A HA -0.280 3.964 4.320 -0.126 0.000 0.220 443 A C 1.810 179.426 177.584 0.053 0.000 1.185 443 A CA 2.210 54.274 52.037 0.045 0.000 0.639 443 A CB -0.340 18.675 19.000 0.024 0.000 0.820 443 A HN 0.205 nan 8.150 nan 0.000 0.451 444 K N -1.473 118.969 120.400 0.069 0.000 2.358 444 K HA 0.183 4.427 4.320 -0.126 0.000 0.197 444 K C 1.898 178.516 176.600 0.031 0.000 1.025 444 K CA -0.190 56.145 56.287 0.080 0.000 1.104 444 K CB 0.265 32.872 32.500 0.179 0.000 0.855 444 K HN 0.333 nan 8.250 nan 0.000 0.531 445 R N 0.818 121.332 120.500 0.024 0.000 2.073 445 R HA -0.018 4.246 4.340 -0.126 0.000 0.234 445 R C 2.230 178.502 176.300 -0.048 0.000 1.134 445 R CA 1.379 57.458 56.100 -0.034 0.000 0.952 445 R CB -0.116 30.178 30.300 -0.009 0.000 0.850 445 R HN 0.199 nan 8.270 nan 0.000 0.433 446 M N 0.543 120.136 119.600 -0.012 0.000 2.117 446 M HA -0.081 4.323 4.480 -0.126 0.000 0.262 446 M C -0.987 175.301 176.300 -0.020 0.000 1.065 446 M CA 1.648 56.939 55.300 -0.016 0.000 1.114 446 M CB -0.659 31.938 32.600 -0.005 0.000 1.361 446 M HN -0.052 nan 8.290 nan 0.000 0.408 447 P HA -0.114 nan 4.420 nan 0.000 0.216 447 P C 1.714 178.996 177.300 -0.031 0.000 1.153 447 P CA 1.143 64.233 63.100 -0.016 0.000 0.848 447 P CB -0.345 31.345 31.700 -0.016 0.000 0.787 448 c N -0.130 118.425 118.600 -0.075 0.000 2.418 448 c HA -0.104 4.390 4.570 -0.126 0.000 0.280 448 c C 2.850 176.903 174.090 -0.062 0.000 1.223 448 c CA 1.943 58.194 56.329 -0.128 0.000 1.736 448 c CB -1.593 40.728 42.510 -0.314 0.000 2.056 448 c HN 0.219 nan 8.230 nan 0.000 0.459 449 A N -0.381 122.401 122.820 -0.063 0.000 1.845 449 A HA -0.208 4.036 4.320 -0.126 0.000 0.215 449 A C 2.155 179.767 177.584 0.047 0.000 1.195 449 A CA 1.980 54.018 52.037 0.002 0.000 0.616 449 A CB -1.099 17.884 19.000 -0.027 0.000 0.832 449 A HN 0.798 nan 8.150 nan 0.000 0.443 450 E N -0.576 119.628 120.200 0.007 0.000 2.106 450 E HA -0.193 4.081 4.350 -0.126 0.000 0.192 450 E C 1.180 177.780 176.600 -0.000 0.000 0.984 450 E CA 1.182 57.580 56.400 -0.004 0.000 0.806 450 E CB -0.065 29.617 29.700 -0.029 0.000 0.750 450 E HN 0.534 nan 8.360 nan 0.000 0.458 451 D N -0.458 119.954 120.400 0.021 0.000 2.183 451 D HA -0.147 4.417 4.640 -0.126 0.000 0.203 451 D C 1.554 177.879 176.300 0.041 0.000 0.969 451 D CA 0.624 54.643 54.000 0.032 0.000 0.842 451 D CB -0.164 40.670 40.800 0.056 0.000 0.957 451 D HN 0.285 nan 8.370 nan 0.000 0.484 452 Y N 1.838 122.103 120.300 -0.059 0.000 2.200 452 Y HA -0.115 4.355 4.550 -0.134 0.000 0.290 452 Y C 2.163 178.016 175.900 -0.078 0.000 1.137 452 Y CA 1.077 59.135 58.100 -0.070 0.000 1.163 452 Y CB -0.527 37.885 38.460 -0.081 0.000 0.988 452 Y HN -0.127 nan 8.280 nan 0.000 0.518 453 L N -0.788 120.320 121.223 -0.190 0.000 2.127 453 L HA -0.263 4.001 4.340 -0.126 0.000 0.211 453 L C 2.447 179.170 176.870 -0.244 0.000 1.089 453 L CA 1.585 56.271 54.840 -0.258 0.000 0.757 453 L CB -0.731 41.268 42.059 -0.100 0.000 0.899 453 L HN 0.146 nan 8.230 nan 0.000 0.434 454 S N -0.737 114.864 115.700 -0.164 0.000 2.402 454 S HA -0.110 4.284 4.470 -0.126 0.000 0.229 454 S C 2.019 176.508 174.600 -0.185 0.000 1.021 454 S CA 0.924 59.042 58.200 -0.137 0.000 0.974 454 S CB -0.057 63.087 63.200 -0.093 0.000 0.800 454 S HN 0.163 nan 8.310 nan 0.000 0.484 455 V N 1.318 121.093 119.914 -0.231 0.000 2.283 455 V HA -0.109 3.935 4.120 -0.126 0.000 0.243 455 V C 2.325 178.247 176.094 -0.287 0.000 1.039 455 V CA 1.328 63.487 62.300 -0.236 0.000 1.016 455 V CB -0.675 31.030 31.823 -0.198 0.000 0.650 455 V HN 0.322 nan 8.190 nan 0.000 0.449 456 V N 0.029 119.682 119.914 -0.434 0.000 2.287 456 V HA -0.283 3.761 4.120 -0.126 0.000 0.248 456 V C 2.328 178.228 176.094 -0.323 0.000 1.053 456 V CA 2.098 64.153 62.300 -0.409 0.000 1.027 456 V CB -0.607 30.883 31.823 -0.555 0.000 0.646 456 V HN 0.449 nan 8.190 nan 0.000 0.447 457 L N 0.345 121.379 121.223 -0.315 0.000 2.191 457 L HA -0.185 4.079 4.340 -0.126 0.000 0.212 457 L C 2.362 179.120 176.870 -0.186 0.000 1.103 457 L CA 1.845 56.503 54.840 -0.303 0.000 0.769 457 L CB -0.771 41.141 42.059 -0.246 0.000 0.908 457 L HN 0.476 nan 8.230 nan 0.000 0.438 458 N N -0.080 118.530 118.700 -0.150 0.000 2.244 458 N HA -0.228 4.436 4.740 -0.126 0.000 0.183 458 N C 1.891 177.340 175.510 -0.103 0.000 1.016 458 N CA 1.001 53.993 53.050 -0.096 0.000 0.866 458 N CB 0.041 38.459 38.487 -0.114 0.000 0.980 458 N HN 0.273 nan 8.380 nan 0.000 0.430 459 Q N -0.222 119.495 119.800 -0.138 0.000 2.002 459 Q HA -0.183 4.082 4.340 -0.126 0.000 0.204 459 Q C 1.957 177.899 176.000 -0.096 0.000 0.988 459 Q CA 1.579 57.312 55.803 -0.117 0.000 0.843 459 Q CB -0.330 28.326 28.738 -0.137 0.000 0.908 459 Q HN 0.446 nan 8.270 nan 0.000 0.420 460 L N 0.832 121.971 121.223 -0.140 0.000 2.021 460 L HA -0.253 4.011 4.340 -0.126 0.000 0.215 460 L C 2.352 179.207 176.870 -0.025 0.000 1.074 460 L CA 2.063 56.829 54.840 -0.123 0.000 0.760 460 L CB -1.142 40.760 42.059 -0.261 0.000 0.889 460 L HN 0.420 nan 8.230 nan 0.000 0.433 461 c N -1.339 117.253 118.600 -0.012 0.000 2.432 461 c HA -0.131 4.363 4.570 -0.126 0.000 0.277 461 c C 2.857 176.988 174.090 0.069 0.000 1.249 461 c CA 1.073 57.445 56.329 0.071 0.000 1.725 461 c CB -1.176 41.388 42.510 0.089 0.000 2.028 461 c HN 0.661 nan 8.230 nan 0.000 0.477 462 V N -0.347 119.571 119.914 0.006 0.000 2.453 462 V HA -0.106 3.938 4.120 -0.126 0.000 0.247 462 V C 2.101 178.198 176.094 0.004 0.000 1.048 462 V CA 1.791 64.082 62.300 -0.016 0.000 1.049 462 V CB -1.014 30.761 31.823 -0.080 0.000 0.672 462 V HN 0.567 nan 8.190 nan 0.000 0.457 463 L N 0.147 121.376 121.223 0.010 0.000 2.046 463 L HA -0.143 4.122 4.340 -0.126 0.000 0.208 463 L C 2.804 179.698 176.870 0.040 0.000 1.077 463 L CA 2.412 57.261 54.840 0.014 0.000 0.747 463 L CB -0.933 41.127 42.059 0.002 0.000 0.896 463 L HN 0.487 nan 8.230 nan 0.000 0.432 464 H N 0.190 119.250 119.070 -0.017 0.000 2.389 464 H HA -0.218 4.260 4.556 -0.130 0.000 0.299 464 H C 2.219 177.547 175.328 -0.000 0.000 1.081 464 H CA 1.845 57.892 56.048 -0.001 0.000 1.345 464 H CB 0.147 29.920 29.762 0.019 0.000 1.393 464 H HN 0.307 nan 8.280 nan 0.000 0.520 465 E N 0.549 120.772 120.200 0.038 0.000 2.209 465 E HA -0.255 4.019 4.350 -0.126 0.000 0.196 465 E C 2.150 178.698 176.600 -0.087 0.000 0.993 465 E CA 1.118 57.505 56.400 -0.023 0.000 0.819 465 E CB -0.074 29.635 29.700 0.016 0.000 0.745 465 E HN 0.507 nan 8.360 nan 0.000 0.477 466 K N -0.238 120.116 120.400 -0.077 0.000 2.063 466 K HA -0.090 4.154 4.320 -0.126 0.000 0.208 466 K C -0.147 176.395 176.600 -0.097 0.000 1.048 466 K CA 1.667 57.913 56.287 -0.069 0.000 0.928 466 K CB 0.169 32.643 32.500 -0.043 0.000 0.713 466 K HN 0.060 nan 8.250 nan 0.000 0.442 467 T N 2.415 116.874 114.554 -0.157 0.000 3.160 467 T HA 0.249 4.523 4.350 -0.126 0.000 0.346 467 T C -2.798 171.717 174.700 -0.308 0.000 1.027 467 T CA -1.463 60.539 62.100 -0.164 0.000 1.287 467 T CB 1.563 70.369 68.868 -0.104 0.000 0.997 467 T HN 0.076 nan 8.240 nan 0.000 0.518 468 P HA 0.209 nan 4.420 nan 0.000 0.267 468 P C 0.722 177.916 177.300 -0.176 0.000 1.209 468 P CA -0.247 62.590 63.100 -0.439 0.000 0.763 468 P CB 1.315 32.914 31.700 -0.168 0.000 0.816 469 V N -0.238 119.648 119.914 -0.046 0.000 3.392 469 V HA 0.277 4.321 4.120 -0.126 0.000 0.285 469 V C 0.477 176.677 176.094 0.177 0.000 1.582 469 V CA 0.128 62.480 62.300 0.087 0.000 1.034 469 V CB 0.249 32.115 31.823 0.072 0.000 0.846 469 V HN 0.541 nan 8.190 nan 0.000 0.431 470 S N 1.051 116.945 115.700 0.325 0.000 2.756 470 S HA 0.388 4.782 4.470 -0.126 0.000 0.303 470 S C 0.307 174.978 174.600 0.119 0.000 1.135 470 S CA -0.345 57.958 58.200 0.171 0.000 1.066 470 S CB 1.267 64.524 63.200 0.094 0.000 1.008 470 S HN 0.333 nan 8.310 nan 0.000 0.482 471 D N 3.873 124.316 120.400 0.072 0.000 2.265 471 D HA -0.076 4.488 4.640 -0.126 0.000 0.208 471 D C 1.658 177.952 176.300 -0.010 0.000 0.977 471 D CA 1.017 55.040 54.000 0.039 0.000 0.871 471 D CB 0.164 40.977 40.800 0.021 0.000 0.925 471 D HN 0.613 nan 8.370 nan 0.000 0.485 472 R N 0.114 120.596 120.500 -0.030 0.000 2.153 472 R HA 0.009 4.273 4.340 -0.126 0.000 0.218 472 R C 2.326 178.545 176.300 -0.134 0.000 1.072 472 R CA 0.294 56.344 56.100 -0.083 0.000 0.990 472 R CB -0.003 30.255 30.300 -0.069 0.000 0.889 472 R HN 0.054 nan 8.270 nan 0.000 0.452 473 V N 0.321 120.161 119.914 -0.122 0.000 2.407 473 V HA -0.178 3.866 4.120 -0.126 0.000 0.245 473 V C 2.029 178.045 176.094 -0.129 0.000 1.041 473 V CA 1.948 64.158 62.300 -0.150 0.000 1.040 473 V CB -0.280 31.193 31.823 -0.583 0.000 0.671 473 V HN 0.343 nan 8.190 nan 0.000 0.455 474 T N 0.029 114.546 114.554 -0.062 0.000 2.622 474 T HA -0.293 3.981 4.350 -0.126 0.000 0.266 474 T C 1.935 176.622 174.700 -0.021 0.000 1.047 474 T CA 2.162 64.283 62.100 0.034 0.000 1.159 474 T CB -0.264 68.659 68.868 0.091 0.000 0.863 474 T HN 0.460 nan 8.240 nan 0.000 0.422 475 K N 0.230 120.596 120.400 -0.057 0.000 2.020 475 K HA -0.164 4.080 4.320 -0.126 0.000 0.212 475 K C 2.428 178.950 176.600 -0.131 0.000 1.050 475 K CA 1.851 58.090 56.287 -0.080 0.000 0.929 475 K CB -0.576 31.869 32.500 -0.092 0.000 0.714 475 K HN 0.329 nan 8.250 nan 0.000 0.443 476 c N 0.328 118.769 118.600 -0.265 0.000 2.419 476 c HA -0.058 4.436 4.570 -0.126 0.000 0.283 476 c C 2.742 176.703 174.090 -0.214 0.000 1.373 476 c CA 0.396 56.469 56.329 -0.427 0.000 1.781 476 c CB -1.004 40.830 42.510 -1.126 0.000 1.886 476 c HN 0.670 nan 8.230 nan 0.000 0.520 477 c N 0.131 118.700 118.600 -0.052 0.000 2.512 477 c HA 0.006 4.500 4.570 -0.126 0.000 0.276 477 c C 2.673 176.858 174.090 0.159 0.000 1.368 477 c CA 1.569 57.964 56.329 0.110 0.000 1.755 477 c CB -1.282 41.313 42.510 0.142 0.000 2.008 477 c HN 0.818 nan 8.230 nan 0.000 0.511 478 T N -2.306 112.304 114.554 0.093 0.000 3.001 478 T HA 0.046 4.320 4.350 -0.126 0.000 0.251 478 T C 1.398 176.185 174.700 0.145 0.000 1.040 478 T CA 0.562 62.725 62.100 0.105 0.000 0.985 478 T CB -0.143 68.728 68.868 0.005 0.000 1.011 478 T HN 0.569 nan 8.240 nan 0.000 0.509 479 E N 1.601 121.852 120.200 0.085 0.000 2.047 479 E HA -0.011 4.263 4.350 -0.126 0.000 0.191 479 E C 0.505 177.164 176.600 0.098 0.000 0.987 479 E CA 0.852 57.288 56.400 0.060 0.000 0.799 479 E CB 0.176 29.869 29.700 -0.012 0.000 0.752 479 E HN 0.458 nan 8.360 nan 0.000 0.449 480 S N -1.034 114.709 115.700 0.072 0.000 2.566 480 S HA 0.153 4.547 4.470 -0.126 0.000 0.273 480 S C 0.117 174.618 174.600 -0.164 0.000 1.157 480 S CA -0.837 57.354 58.200 -0.016 0.000 0.938 480 S CB 1.354 64.521 63.200 -0.055 0.000 1.087 480 S HN 0.216 nan 8.310 nan 0.000 0.474 481 L N 6.159 127.065 121.223 -0.530 0.000 2.017 481 L HA 0.042 4.307 4.340 -0.126 0.000 0.208 481 L C 2.453 179.124 176.870 -0.332 0.000 1.073 481 L CA 2.882 57.277 54.840 -0.742 0.000 0.745 481 L CB -0.758 40.523 42.059 -1.296 0.000 0.894 481 L HN 0.919 nan 8.230 nan 0.000 0.432 482 V N -2.991 116.772 119.914 -0.253 0.000 2.809 482 V HA -0.092 3.952 4.120 -0.126 0.000 0.256 482 V C 1.572 177.598 176.094 -0.113 0.000 1.080 482 V CA 1.936 64.144 62.300 -0.154 0.000 1.102 482 V CB -1.199 30.546 31.823 -0.130 0.000 0.705 482 V HN 0.596 nan 8.190 nan 0.000 0.475 483 N N -0.139 118.498 118.700 -0.107 0.000 2.270 483 N HA 0.210 4.874 4.740 -0.126 0.000 0.198 483 N C 1.660 177.133 175.510 -0.060 0.000 1.117 483 N CA -0.198 52.803 53.050 -0.081 0.000 0.845 483 N CB 0.038 38.476 38.487 -0.081 0.000 0.980 483 N HN 0.446 nan 8.380 nan 0.000 0.486 484 R N 0.882 121.360 120.500 -0.037 0.000 2.096 484 R HA -0.113 4.151 4.340 -0.126 0.000 0.240 484 R C 2.158 178.549 176.300 0.150 0.000 1.139 484 R CA 1.179 57.305 56.100 0.043 0.000 0.952 484 R CB -0.134 30.232 30.300 0.111 0.000 0.854 484 R HN 0.183 nan 8.270 nan 0.000 0.436 485 R N 0.620 121.181 120.500 0.102 0.000 2.073 485 R HA -0.071 4.193 4.340 -0.126 0.000 0.234 485 R C -0.827 175.525 176.300 0.087 0.000 1.134 485 R CA 1.544 57.716 56.100 0.121 0.000 0.952 485 R CB -1.282 29.040 30.300 0.037 0.000 0.850 485 R HN 0.163 nan 8.270 nan 0.000 0.433 486 P HA -0.087 nan 4.420 nan 0.000 0.217 486 P C 1.653 178.933 177.300 -0.034 0.000 1.150 486 P CA 0.853 63.944 63.100 -0.015 0.000 0.832 486 P CB -0.240 31.433 31.700 -0.046 0.000 0.787 487 c N -1.638 116.917 118.600 -0.076 0.000 2.436 487 c HA -0.164 4.330 4.570 -0.126 0.000 0.277 487 c C 2.402 176.369 174.090 -0.205 0.000 1.241 487 c CA 0.820 57.041 56.329 -0.180 0.000 1.721 487 c CB -2.065 40.272 42.510 -0.287 0.000 2.043 487 c HN 0.067 nan 8.230 nan 0.000 0.472 488 F N 1.515 121.435 119.950 -0.050 0.000 2.134 488 F HA -0.097 4.357 4.527 -0.122 0.000 0.299 488 F C 2.795 178.529 175.800 -0.111 0.000 1.097 488 F CA 2.028 59.990 58.000 -0.065 0.000 1.264 488 F CB -0.834 38.182 39.000 0.026 0.000 1.001 488 F HN 0.157 nan 8.300 nan 0.000 0.479 489 S N -0.393 115.370 115.700 0.105 0.000 2.423 489 S HA -0.108 4.286 4.470 -0.126 0.000 0.231 489 S C 2.238 176.820 174.600 -0.030 0.000 1.014 489 S CA 0.848 59.062 58.200 0.024 0.000 0.965 489 S CB -0.530 62.689 63.200 0.032 0.000 0.785 489 S HN 0.354 nan 8.310 nan 0.000 0.495 490 A N 0.903 123.698 122.820 -0.043 0.000 2.066 490 A HA 0.225 4.470 4.320 -0.126 0.000 0.218 490 A C 0.843 178.383 177.584 -0.074 0.000 1.157 490 A CA 0.368 52.370 52.037 -0.059 0.000 0.670 490 A CB -0.342 18.617 19.000 -0.067 0.000 0.804 490 A HN 0.400 nan 8.150 nan 0.000 0.453 491 L N -0.187 120.981 121.223 -0.092 0.000 2.426 491 L HA 0.216 4.480 4.340 -0.126 0.000 0.271 491 L C 1.181 177.985 176.870 -0.110 0.000 1.169 491 L CA -0.261 54.517 54.840 -0.104 0.000 0.836 491 L CB 0.882 42.872 42.059 -0.114 0.000 1.112 491 L HN 0.393 nan 8.230 nan 0.000 0.465 492 E N 2.253 122.398 120.200 -0.092 0.000 2.831 492 E HA 0.207 4.481 4.350 -0.126 0.000 0.254 492 E C -0.761 175.788 176.600 -0.086 0.000 1.015 492 E CA 0.058 56.407 56.400 -0.084 0.000 1.016 492 E CB 0.672 30.338 29.700 -0.056 0.000 2.665 492 E HN 0.315 nan 8.360 nan 0.000 0.583 493 V N 0.255 120.134 119.914 -0.059 0.000 2.656 493 V HA 0.536 4.580 4.120 -0.126 0.000 0.307 493 V C -0.882 175.193 176.094 -0.031 0.000 1.051 493 V CA -0.985 61.286 62.300 -0.049 0.000 0.893 493 V CB 1.728 33.536 31.823 -0.025 0.000 0.999 493 V HN 0.317 nan 8.190 nan 0.000 0.426 494 D N 3.321 123.701 120.400 -0.033 0.000 2.342 494 D HA 0.166 4.731 4.640 -0.126 0.000 0.260 494 D C 0.997 177.331 176.300 0.057 0.000 1.278 494 D CA 0.353 54.353 54.000 -0.000 0.000 0.910 494 D CB 1.315 42.104 40.800 -0.017 0.000 1.079 494 D HN 0.795 nan 8.370 nan 0.000 0.496 495 E N 1.124 121.347 120.200 0.039 0.000 2.347 495 E HA -0.093 4.181 4.350 -0.126 0.000 0.196 495 E C 1.512 178.145 176.600 0.056 0.000 1.008 495 E CA 0.827 57.252 56.400 0.043 0.000 0.852 495 E CB 0.255 29.966 29.700 0.018 0.000 0.783 495 E HN 0.552 nan 8.360 nan 0.000 0.505 496 T N -2.062 112.534 114.554 0.070 0.000 3.086 496 T HA -0.044 4.230 4.350 -0.126 0.000 0.250 496 T C 0.389 175.150 174.700 0.101 0.000 1.074 496 T CA -0.460 61.678 62.100 0.063 0.000 0.988 496 T CB -0.271 68.626 68.868 0.048 0.000 0.988 496 T HN 0.061 nan 8.240 nan 0.000 0.530 497 Y N 2.684 122.983 120.300 -0.002 0.000 2.544 497 Y HA 0.416 4.891 4.550 -0.124 0.000 0.330 497 Y C -0.363 175.539 175.900 0.003 0.000 1.136 497 Y CA -1.312 56.791 58.100 0.004 0.000 1.417 497 Y CB 0.370 38.833 38.460 0.005 0.000 1.229 497 Y HN -0.032 nan 8.280 nan 0.000 0.532 498 V N 10.173 129.737 119.914 -0.583 0.000 2.406 498 V HA 0.243 4.287 4.120 -0.126 0.000 0.272 498 V C -1.910 173.590 176.094 -0.990 0.000 1.043 498 V CA -1.921 60.035 62.300 -0.572 0.000 0.915 498 V CB 0.799 32.462 31.823 -0.267 0.000 0.988 498 V HN 0.766 nan 8.190 nan 0.000 0.466 499 P HA 0.059 nan 4.420 nan 0.000 0.265 499 P C -0.210 176.976 177.300 -0.190 0.000 1.187 499 P CA 0.111 62.961 63.100 -0.417 0.000 0.766 499 P CB 0.540 32.103 31.700 -0.227 0.000 0.820 500 K N 2.191 122.607 120.400 0.026 0.000 2.126 500 K HA 0.170 4.414 4.320 -0.126 0.000 0.257 500 K C 0.113 176.876 176.600 0.272 0.000 1.007 500 K CA -0.414 55.962 56.287 0.149 0.000 0.928 500 K CB 0.533 33.175 32.500 0.237 0.000 1.013 500 K HN 0.431 nan 8.250 nan 0.000 0.473 501 E N 2.422 122.744 120.200 0.203 0.000 2.175 501 E HA 0.062 4.336 4.350 -0.126 0.000 0.278 501 E C -0.423 176.276 176.600 0.166 0.000 0.969 501 E CA -0.563 55.965 56.400 0.214 0.000 0.796 501 E CB 0.918 30.695 29.700 0.127 0.000 1.104 501 E HN 0.395 nan 8.360 nan 0.000 0.395 502 F N 3.282 123.148 119.950 -0.141 0.000 2.650 502 F HA -0.106 4.345 4.527 -0.126 0.000 0.355 502 F C 0.049 175.793 175.800 -0.094 0.000 1.163 502 F CA 0.597 58.423 58.000 -0.290 0.000 1.374 502 F CB 0.434 39.128 39.000 -0.509 0.000 1.065 502 F HN 0.267 nan 8.300 nan 0.000 0.616 503 N N 4.383 122.651 118.700 -0.719 0.000 2.480 503 N HA 0.343 5.007 4.740 -0.126 0.000 0.289 503 N C 0.426 175.490 175.510 -0.743 0.000 1.073 503 N CA 0.208 53.003 53.050 -0.426 0.000 0.885 503 N CB 1.809 40.196 38.487 -0.166 0.000 1.421 503 N HN 0.788 nan 8.380 nan 0.000 0.503 504 A N 2.609 125.250 122.820 -0.297 0.000 1.896 504 A HA -0.333 3.911 4.320 -0.126 0.000 0.220 504 A C 2.079 179.625 177.584 -0.062 0.000 1.206 504 A CA 2.912 54.926 52.037 -0.039 0.000 0.647 504 A CB -0.972 18.112 19.000 0.140 0.000 0.828 504 A HN 0.761 nan 8.150 nan 0.000 0.455 505 E N -1.267 118.903 120.200 -0.050 0.000 2.118 505 E HA -0.201 4.073 4.350 -0.126 0.000 0.195 505 E C 1.983 178.568 176.600 -0.025 0.000 0.992 505 E CA 2.125 58.515 56.400 -0.017 0.000 0.804 505 E CB -1.781 27.909 29.700 -0.018 0.000 0.741 505 E HN 0.702 nan 8.360 nan 0.000 0.458 506 T N -0.322 114.198 114.554 -0.057 0.000 2.833 506 T HA -0.006 4.268 4.350 -0.126 0.000 0.269 506 T C 0.654 175.229 174.700 -0.207 0.000 1.054 506 T CA 1.208 63.242 62.100 -0.110 0.000 1.135 506 T CB -0.248 68.577 68.868 -0.072 0.000 0.869 506 T HN 0.453 nan 8.240 nan 0.000 0.466 507 F N 1.145 120.998 119.950 -0.162 0.000 2.772 507 F HA 0.316 4.768 4.527 -0.125 0.000 0.302 507 F C 0.522 176.401 175.800 0.132 0.000 1.136 507 F CA -0.763 57.258 58.000 0.034 0.000 1.322 507 F CB -0.185 38.883 39.000 0.113 0.000 0.967 507 F HN -0.188 nan 8.300 nan 0.000 0.513 508 T N 1.418 116.094 114.554 0.203 0.000 2.832 508 T HA 0.449 4.723 4.350 -0.126 0.000 0.313 508 T C -0.034 174.749 174.700 0.139 0.000 1.035 508 T CA -0.143 62.054 62.100 0.161 0.000 0.950 508 T CB -0.510 68.419 68.868 0.102 0.000 0.984 508 T HN 0.125 nan 8.240 nan 0.000 0.486 509 F N 0.814 120.860 119.950 0.160 0.000 2.410 509 F HA 0.680 5.131 4.527 -0.126 0.000 0.348 509 F C 0.664 176.500 175.800 0.060 0.000 1.106 509 F CA -1.401 56.679 58.000 0.133 0.000 1.163 509 F CB -0.764 38.299 39.000 0.104 0.000 1.129 509 F HN 1.023 nan 8.300 nan 0.000 0.516 510 H N 0.479 119.583 119.070 0.056 0.000 2.649 510 H HA 0.798 5.278 4.556 -0.126 0.000 0.337 510 H C 1.293 176.636 175.328 0.025 0.000 1.282 510 H CA -0.012 56.056 56.048 0.033 0.000 1.333 510 H CB 1.180 30.962 29.762 0.034 0.000 1.787 510 H HN 1.503 nan 8.280 nan 0.000 0.632 511 A N -0.015 122.815 122.820 0.018 0.000 2.119 511 A HA -0.055 4.189 4.320 -0.126 0.000 0.217 511 A C 1.777 179.373 177.584 0.019 0.000 1.153 511 A CA 1.468 53.513 52.037 0.014 0.000 0.692 511 A CB -0.581 18.425 19.000 0.010 0.000 0.799 511 A HN 0.881 nan 8.150 nan 0.000 0.458 512 D N 0.920 121.334 120.400 0.024 0.000 2.378 512 D HA -0.151 4.413 4.640 -0.126 0.000 0.222 512 D C 1.426 177.745 176.300 0.032 0.000 0.980 512 D CA 1.163 55.178 54.000 0.026 0.000 0.907 512 D CB -0.519 40.297 40.800 0.026 0.000 0.899 512 D HN 0.721 nan 8.370 nan 0.000 0.527 513 I N -2.252 118.342 120.570 0.039 0.000 3.578 513 I HA 0.035 4.129 4.170 -0.126 0.000 0.295 513 I C 1.416 177.556 176.117 0.039 0.000 1.280 513 I CA -0.143 61.188 61.300 0.052 0.000 1.347 513 I CB -0.325 37.724 38.000 0.081 0.000 1.051 513 I HN -0.106 nan 8.210 nan 0.000 0.460 514 c N 0.406 119.022 118.600 0.026 0.000 2.485 514 c HA -0.032 4.462 4.570 -0.126 0.000 0.278 514 c C 2.884 176.985 174.090 0.017 0.000 1.356 514 c CA 1.066 57.406 56.329 0.018 0.000 1.747 514 c CB -0.987 41.530 42.510 0.012 0.000 2.001 514 c HN 0.631 nan 8.230 nan 0.000 0.501 515 T N 1.141 115.706 114.554 0.019 0.000 2.857 515 T HA 0.066 4.340 4.350 -0.126 0.000 0.266 515 T C 0.917 175.628 174.700 0.019 0.000 1.048 515 T CA 1.358 63.468 62.100 0.017 0.000 1.139 515 T CB -0.668 68.211 68.868 0.018 0.000 0.874 515 T HN 0.477 nan 8.240 nan 0.000 0.455 516 L N 3.294 124.531 121.223 0.023 0.000 2.514 516 L HA 0.554 4.818 4.340 -0.126 0.000 0.280 516 L C 1.020 177.903 176.870 0.021 0.000 1.223 516 L CA 0.081 54.935 54.840 0.024 0.000 0.864 516 L CB -1.005 41.072 42.059 0.031 0.000 1.118 516 L HN 0.669 nan 8.230 nan 0.000 0.494 517 S N 0.799 116.510 115.700 0.019 0.000 2.563 517 S HA 0.046 4.441 4.470 -0.126 0.000 0.269 517 S C 1.123 175.729 174.600 0.010 0.000 1.364 517 S CA 0.659 58.867 58.200 0.014 0.000 1.010 517 S CB 0.407 63.616 63.200 0.015 0.000 0.877 517 S HN 1.137 nan 8.310 nan 0.000 0.549 518 E N 1.713 121.914 120.200 0.001 0.000 2.097 518 E HA -0.196 4.078 4.350 -0.126 0.000 0.196 518 E C 2.213 178.803 176.600 -0.017 0.000 1.000 518 E CA 2.595 58.987 56.400 -0.013 0.000 0.804 518 E CB -0.906 28.781 29.700 -0.022 0.000 0.740 518 E HN 0.826 nan 8.360 nan 0.000 0.454 519 K N 0.112 120.511 120.400 -0.002 0.000 2.062 519 K HA 0.057 4.301 4.320 -0.126 0.000 0.205 519 K C 2.322 178.935 176.600 0.022 0.000 1.051 519 K CA 1.802 58.094 56.287 0.009 0.000 0.941 519 K CB -1.615 30.898 32.500 0.022 0.000 0.719 519 K HN 0.439 nan 8.250 nan 0.000 0.440 520 E N 1.076 121.290 120.200 0.023 0.000 2.331 520 E HA -0.201 4.073 4.350 -0.126 0.000 0.199 520 E C 1.991 178.614 176.600 0.038 0.000 1.008 520 E CA 1.571 57.987 56.400 0.028 0.000 0.843 520 E CB -0.609 29.107 29.700 0.026 0.000 0.761 520 E HN 0.711 nan 8.360 nan 0.000 0.507 521 R N -0.665 119.857 120.500 0.038 0.000 2.052 521 R HA -0.067 4.197 4.340 -0.126 0.000 0.224 521 R C 2.651 178.993 176.300 0.071 0.000 1.149 521 R CA 1.168 57.306 56.100 0.063 0.000 0.962 521 R CB -0.163 30.165 30.300 0.046 0.000 0.856 521 R HN 0.478 nan 8.270 nan 0.000 0.433 522 Q N 0.451 120.273 119.800 0.036 0.000 2.133 522 Q HA -0.207 4.057 4.340 -0.126 0.000 0.208 522 Q C 2.172 178.244 176.000 0.120 0.000 0.991 522 Q CA 2.122 57.977 55.803 0.087 0.000 0.867 522 Q CB -0.211 28.560 28.738 0.056 0.000 0.911 522 Q HN 0.466 nan 8.270 nan 0.000 0.417 523 I N 0.578 121.191 120.570 0.071 0.000 2.264 523 I HA -0.314 3.780 4.170 -0.126 0.000 0.248 523 I C 2.126 178.241 176.117 -0.004 0.000 1.111 523 I CA 1.322 62.644 61.300 0.037 0.000 1.382 523 I CB -0.261 37.754 38.000 0.026 0.000 1.060 523 I HN 0.180 nan 8.210 nan 0.000 0.418 524 K N 0.847 121.250 120.400 0.005 0.000 2.062 524 K HA -0.118 4.126 4.320 -0.126 0.000 0.205 524 K C 2.121 178.621 176.600 -0.167 0.000 1.051 524 K CA 1.077 57.346 56.287 -0.031 0.000 0.941 524 K CB -0.047 32.494 32.500 0.068 0.000 0.719 524 K HN 0.281 nan 8.250 nan 0.000 0.440 525 K N 0.982 121.294 120.400 -0.147 0.000 2.097 525 K HA -0.161 4.083 4.320 -0.126 0.000 0.205 525 K C 2.177 178.630 176.600 -0.246 0.000 1.050 525 K CA 1.297 57.368 56.287 -0.361 0.000 0.938 525 K CB -0.038 32.423 32.500 -0.066 0.000 0.718 525 K HN 0.230 nan 8.250 nan 0.000 0.442 526 Q N 0.059 119.802 119.800 -0.094 0.000 2.167 526 Q HA -0.077 4.187 4.340 -0.126 0.000 0.202 526 Q C 1.885 177.809 176.000 -0.126 0.000 0.970 526 Q CA 1.373 57.122 55.803 -0.090 0.000 0.855 526 Q CB -0.001 28.715 28.738 -0.035 0.000 0.911 526 Q HN 0.271 nan 8.270 nan 0.000 0.438 527 T N 0.590 115.058 114.554 -0.144 0.000 2.867 527 T HA -0.077 4.197 4.350 -0.126 0.000 0.268 527 T C 1.843 176.402 174.700 -0.235 0.000 1.057 527 T CA 1.082 63.087 62.100 -0.157 0.000 1.136 527 T CB -0.095 68.689 68.868 -0.140 0.000 0.874 527 T HN 0.358 nan 8.240 nan 0.000 0.466 528 A N 1.075 123.699 122.820 -0.326 0.000 1.930 528 A HA 0.117 4.361 4.320 -0.126 0.000 0.215 528 A C 2.164 179.607 177.584 -0.234 0.000 1.176 528 A CA 0.786 52.569 52.037 -0.424 0.000 0.632 528 A CB -0.639 18.000 19.000 -0.602 0.000 0.819 528 A HN 0.384 nan 8.150 nan 0.000 0.445 529 L N 0.043 121.160 121.223 -0.178 0.000 2.046 529 L HA -0.107 4.157 4.340 -0.126 0.000 0.208 529 L C 2.385 179.237 176.870 -0.030 0.000 1.077 529 L CA 1.767 56.563 54.840 -0.074 0.000 0.747 529 L CB -0.517 41.490 42.059 -0.087 0.000 0.896 529 L HN 0.165 nan 8.230 nan 0.000 0.432 530 V N -0.294 119.583 119.914 -0.062 0.000 2.261 530 V HA -0.261 3.783 4.120 -0.126 0.000 0.246 530 V C 2.636 178.742 176.094 0.019 0.000 1.047 530 V CA 1.880 64.162 62.300 -0.030 0.000 1.015 530 V CB -0.723 31.068 31.823 -0.053 0.000 0.642 530 V HN 0.438 nan 8.190 nan 0.000 0.446 531 E N -0.114 120.075 120.200 -0.018 0.000 2.130 531 E HA -0.221 4.053 4.350 -0.126 0.000 0.196 531 E C 2.192 178.980 176.600 0.313 0.000 0.998 531 E CA 1.222 57.667 56.400 0.075 0.000 0.806 531 E CB -0.413 29.170 29.700 -0.195 0.000 0.738 531 E HN 0.511 nan 8.360 nan 0.000 0.459 532 L N 0.349 121.753 121.223 0.300 0.000 1.955 532 L HA -0.211 4.053 4.340 -0.126 0.000 0.213 532 L C 2.525 179.566 176.870 0.283 0.000 1.072 532 L CA 1.154 56.225 54.840 0.385 0.000 0.755 532 L CB -0.429 41.800 42.059 0.284 0.000 0.888 532 L HN 0.011 nan 8.230 nan 0.000 0.432 533 V N -0.074 119.941 119.914 0.169 0.000 2.370 533 V HA -0.361 3.683 4.120 -0.126 0.000 0.252 533 V C 2.363 178.551 176.094 0.156 0.000 1.068 533 V CA 1.962 64.335 62.300 0.122 0.000 1.061 533 V CB -0.723 31.133 31.823 0.054 0.000 0.656 533 V HN 0.458 nan 8.190 nan 0.000 0.455 534 K N -0.737 119.775 120.400 0.187 0.000 2.283 534 K HA -0.180 4.064 4.320 -0.126 0.000 0.202 534 K C 2.126 178.946 176.600 0.368 0.000 1.048 534 K CA 1.471 57.913 56.287 0.259 0.000 0.948 534 K CB -0.208 32.428 32.500 0.226 0.000 0.742 534 K HN 0.630 nan 8.250 nan 0.000 0.458 535 H N 0.349 119.553 119.070 0.224 0.000 2.497 535 H HA 0.086 4.565 4.556 -0.127 0.000 0.282 535 H C 0.211 175.618 175.328 0.132 0.000 1.003 535 H CA 1.268 57.422 56.048 0.177 0.000 1.307 535 H CB 0.470 30.341 29.762 0.182 0.000 1.437 535 H HN -0.019 nan 8.280 nan 0.000 0.544 536 K N 0.675 121.095 120.400 0.033 0.000 2.920 536 K HA 0.314 4.558 4.320 -0.126 0.000 0.175 536 K C -2.548 174.084 176.600 0.053 0.000 1.099 536 K CA -1.198 55.069 56.287 -0.033 0.000 0.939 536 K CB 0.250 32.751 32.500 0.001 0.000 1.148 536 K HN 0.168 nan 8.250 nan 0.000 0.613 537 P HA -0.190 nan 4.420 nan 0.000 0.214 537 P C 1.785 179.118 177.300 0.055 0.000 1.163 537 P CA 2.281 65.447 63.100 0.110 0.000 0.889 537 P CB 0.241 32.069 31.700 0.212 0.000 0.790 538 K N -0.670 119.753 120.400 0.038 0.000 2.589 538 K HA 0.312 4.556 4.320 -0.126 0.000 0.192 538 K C 1.095 177.703 176.600 0.013 0.000 1.029 538 K CA 0.863 57.161 56.287 0.018 0.000 1.031 538 K CB -1.455 31.049 32.500 0.007 0.000 0.821 538 K HN 0.358 nan 8.250 nan 0.000 0.502 539 A N 1.064 123.896 122.820 0.020 0.000 2.346 539 A HA 0.528 4.772 4.320 -0.126 0.000 0.252 539 A C 0.870 178.468 177.584 0.022 0.000 1.089 539 A CA 0.350 52.402 52.037 0.024 0.000 0.797 539 A CB 0.120 19.144 19.000 0.041 0.000 1.047 539 A HN 0.683 nan 8.150 nan 0.000 0.494 540 T N -2.595 111.973 114.554 0.022 0.000 2.952 540 T HA 0.626 4.900 4.350 -0.126 0.000 0.286 540 T C 1.010 175.722 174.700 0.019 0.000 1.024 540 T CA 0.013 62.123 62.100 0.017 0.000 1.029 540 T CB 1.382 70.259 68.868 0.015 0.000 1.094 540 T HN 0.958 nan 8.240 nan 0.000 0.515 541 K N 0.188 120.596 120.400 0.013 0.000 2.442 541 K HA -0.011 4.233 4.320 -0.126 0.000 0.198 541 K C 1.801 178.411 176.600 0.016 0.000 1.042 541 K CA 1.177 57.470 56.287 0.011 0.000 0.958 541 K CB -0.935 31.568 32.500 0.005 0.000 0.766 541 K HN 0.747 nan 8.250 nan 0.000 0.474 542 E N 0.766 120.977 120.200 0.018 0.000 2.028 542 E HA -0.155 4.119 4.350 -0.126 0.000 0.190 542 E C 2.251 178.868 176.600 0.027 0.000 0.984 542 E CA 1.384 57.796 56.400 0.021 0.000 0.800 542 E CB -0.309 29.403 29.700 0.019 0.000 0.758 542 E HN 0.791 nan 8.360 nan 0.000 0.448 543 Q N 0.664 120.483 119.800 0.031 0.000 2.050 543 Q HA -0.054 4.210 4.340 -0.126 0.000 0.202 543 Q C 2.549 178.579 176.000 0.050 0.000 0.980 543 Q CA 0.990 56.818 55.803 0.042 0.000 0.840 543 Q CB -0.261 28.504 28.738 0.045 0.000 0.898 543 Q HN 0.185 nan 8.270 nan 0.000 0.424 544 L N 0.779 122.030 121.223 0.045 0.000 1.997 544 L HA -0.324 3.940 4.340 -0.126 0.000 0.216 544 L C 2.921 179.815 176.870 0.040 0.000 1.074 544 L CA 2.044 56.912 54.840 0.047 0.000 0.763 544 L CB -1.028 41.050 42.059 0.031 0.000 0.890 544 L HN 0.299 nan 8.230 nan 0.000 0.434 545 K N 0.267 120.684 120.400 0.029 0.000 2.009 545 K HA -0.099 4.145 4.320 -0.126 0.000 0.210 545 K C 2.196 178.818 176.600 0.036 0.000 1.049 545 K CA 1.620 57.923 56.287 0.027 0.000 0.929 545 K CB -1.512 31.001 32.500 0.022 0.000 0.714 545 K HN 0.442 nan 8.250 nan 0.000 0.440 546 A N 0.345 123.188 122.820 0.039 0.000 2.131 546 A HA 0.076 4.320 4.320 -0.126 0.000 0.220 546 A C 2.434 180.051 177.584 0.054 0.000 1.158 546 A CA 1.815 53.877 52.037 0.042 0.000 0.665 546 A CB -0.383 18.643 19.000 0.043 0.000 0.795 546 A HN 0.348 nan 8.150 nan 0.000 0.460 547 V N -1.504 118.450 119.914 0.066 0.000 2.672 547 V HA -0.111 3.933 4.120 -0.126 0.000 0.242 547 V C 2.340 178.479 176.094 0.075 0.000 1.059 547 V CA 1.625 63.983 62.300 0.095 0.000 1.081 547 V CB -0.333 31.566 31.823 0.126 0.000 0.752 547 V HN 0.602 nan 8.190 nan 0.000 0.472 548 M N 1.916 121.551 119.600 0.059 0.000 2.073 548 M HA -0.222 4.182 4.480 -0.126 0.000 0.258 548 M C 2.034 178.354 176.300 0.033 0.000 1.070 548 M CA 2.419 57.751 55.300 0.053 0.000 1.103 548 M CB -0.901 31.725 32.600 0.044 0.000 1.321 548 M HN 0.592 nan 8.290 nan 0.000 0.405 549 D N -1.054 119.354 120.400 0.014 0.000 2.228 549 D HA -0.236 4.328 4.640 -0.126 0.000 0.203 549 D C 1.058 177.282 176.300 -0.126 0.000 0.988 549 D CA 2.024 56.013 54.000 -0.018 0.000 0.864 549 D CB -0.628 40.174 40.800 0.002 0.000 0.928 549 D HN 0.488 nan 8.370 nan 0.000 0.469 550 D N -0.124 120.164 120.400 -0.187 0.000 2.077 550 D HA -0.105 4.459 4.640 -0.126 0.000 0.196 550 D C 1.728 177.224 176.300 -1.339 0.000 0.986 550 D CA 0.902 54.599 54.000 -0.505 0.000 0.829 550 D CB -0.804 39.872 40.800 -0.206 0.000 0.983 550 D HN 0.205 nan 8.370 nan 0.000 0.453 551 F N 1.471 120.753 119.950 -1.114 0.000 2.147 551 F HA -0.298 4.154 4.527 -0.125 0.000 0.301 551 F C 2.204 177.702 175.800 -0.503 0.000 1.084 551 F CA 1.586 59.073 58.000 -0.854 0.000 1.268 551 F CB -0.315 38.570 39.000 -0.192 0.000 1.009 551 F HN -0.044 nan 8.300 nan 0.000 0.486 552 A N 0.089 122.803 122.820 -0.177 0.000 1.883 552 A HA -0.168 4.076 4.320 -0.126 0.000 0.217 552 A C 2.422 179.903 177.584 -0.171 0.000 1.186 552 A CA 2.116 54.099 52.037 -0.089 0.000 0.624 552 A CB -1.598 17.382 19.000 -0.033 0.000 0.822 552 A HN 0.500 nan 8.150 nan 0.000 0.444 553 A N -0.798 121.872 122.820 -0.251 0.000 1.902 553 A HA -0.039 4.206 4.320 -0.126 0.000 0.217 553 A C 2.055 179.663 177.584 0.040 0.000 1.181 553 A CA 1.368 53.348 52.037 -0.095 0.000 0.623 553 A CB -0.902 18.074 19.000 -0.039 0.000 0.818 553 A HN 0.601 nan 8.150 nan 0.000 0.443 554 F N -0.320 119.541 119.950 -0.149 0.000 2.202 554 F HA -0.175 4.276 4.527 -0.126 0.000 0.301 554 F C 2.273 177.931 175.800 -0.236 0.000 1.082 554 F CA 0.640 58.510 58.000 -0.217 0.000 1.313 554 F CB -0.336 38.450 39.000 -0.357 0.000 1.024 554 F HN 0.054 nan 8.300 nan 0.000 0.495 555 V N 1.164 121.010 119.914 -0.112 0.000 2.283 555 V HA -0.252 3.793 4.120 -0.126 0.000 0.243 555 V C 2.288 178.363 176.094 -0.031 0.000 1.039 555 V CA 2.178 64.421 62.300 -0.096 0.000 1.016 555 V CB -0.880 30.888 31.823 -0.092 0.000 0.650 555 V HN 0.386 nan 8.190 nan 0.000 0.449 556 E N 0.461 120.647 120.200 -0.023 0.000 2.085 556 E HA -0.245 4.029 4.350 -0.126 0.000 0.194 556 E C 1.969 178.572 176.600 0.005 0.000 0.994 556 E CA 1.177 57.573 56.400 -0.007 0.000 0.801 556 E CB -0.268 29.428 29.700 -0.007 0.000 0.743 556 E HN 0.436 nan 8.360 nan 0.000 0.453 557 K N 1.099 121.510 120.400 0.018 0.000 1.978 557 K HA -0.110 4.134 4.320 -0.126 0.000 0.221 557 K C 2.319 178.925 176.600 0.010 0.000 1.036 557 K CA 1.005 57.306 56.287 0.022 0.000 0.996 557 K CB -1.356 31.169 32.500 0.042 0.000 0.755 557 K HN 0.235 nan 8.250 nan 0.000 0.445 558 c N 1.546 120.150 118.600 0.007 0.000 2.320 558 c HA -0.287 4.207 4.570 -0.126 0.000 0.266 558 c C 3.107 177.196 174.090 -0.002 0.000 1.119 558 c CA 1.388 57.715 56.329 -0.003 0.000 1.813 558 c CB -1.112 41.390 42.510 -0.012 0.000 2.057 558 c HN 0.613 nan 8.230 nan 0.000 0.433 559 c N 0.083 118.681 118.600 -0.003 0.000 2.400 559 c HA 0.035 4.529 4.570 -0.126 0.000 0.291 559 c C 1.556 175.647 174.090 0.002 0.000 1.372 559 c CA 1.747 58.076 56.329 -0.000 0.000 1.800 559 c CB -1.869 40.641 42.510 -0.001 0.000 1.869 559 c HN 0.815 nan 8.230 nan 0.000 0.533 560 K N -0.983 119.418 120.400 0.002 0.000 2.992 560 K HA 0.690 4.934 4.320 -0.126 0.000 0.178 560 K C -0.519 176.083 176.600 0.003 0.000 1.122 560 K CA 0.574 56.863 56.287 0.003 0.000 0.926 560 K CB 0.499 33.001 32.500 0.003 0.000 1.121 560 K HN 0.452 nan 8.250 nan 0.000 0.610 561 A N 0.783 123.605 122.820 0.003 0.000 3.124 561 A HA 0.648 4.892 4.320 -0.126 0.000 0.295 561 A C 0.330 177.915 177.584 0.002 0.000 1.199 561 A CA 0.932 52.970 52.037 0.002 0.000 0.845 561 A CB -1.084 17.917 19.000 0.002 0.000 1.381 561 A HN 2.138 nan 8.150 nan 0.000 0.537 562 D N -0.148 120.253 120.400 0.002 0.000 4.413 562 D HA 0.249 4.813 4.640 -0.126 0.000 0.301 562 D C 0.328 176.630 176.300 0.002 0.000 2.385 562 D CA 1.389 55.391 54.000 0.002 0.000 1.073 562 D CB -1.079 39.722 40.800 0.002 0.000 1.107 562 D HN 2.173 nan 8.370 nan 0.000 1.283 563 D N 0.741 121.143 120.400 0.002 0.000 2.429 563 D HA 0.459 5.023 4.640 -0.126 0.000 0.253 563 D C 0.313 176.614 176.300 0.002 0.000 1.294 563 D CA 0.956 54.958 54.000 0.003 0.000 1.063 563 D CB -0.573 40.229 40.800 0.003 0.000 1.096 563 D HN 0.648 nan 8.370 nan 0.000 0.516 564 K N 0.859 121.260 120.400 0.002 0.000 2.604 564 K HA 0.558 4.802 4.320 -0.126 0.000 0.247 564 K C 0.566 177.167 176.600 0.001 0.000 0.956 564 K CA -0.256 56.031 56.287 0.000 0.000 0.896 564 K CB 1.913 34.411 32.500 -0.002 0.000 1.131 564 K HN 0.347 nan 8.250 nan 0.000 0.440 565 E N 0.929 121.130 120.200 0.002 0.000 2.562 565 E HA -0.034 4.240 4.350 -0.126 0.000 0.214 565 E C 1.165 177.767 176.600 0.004 0.000 0.979 565 E CA 0.551 56.953 56.400 0.005 0.000 1.002 565 E CB 0.493 30.197 29.700 0.007 0.000 1.048 565 E HN 0.645 nan 8.360 nan 0.000 0.488 566 T N -2.994 111.560 114.554 0.000 0.000 3.015 566 T HA -0.061 4.213 4.350 -0.126 0.000 0.250 566 T C 2.289 176.984 174.700 -0.008 0.000 1.057 566 T CA 1.040 63.139 62.100 -0.001 0.000 1.066 566 T CB -1.101 67.766 68.868 -0.001 0.000 0.959 566 T HN 0.764 nan 8.240 nan 0.000 0.488 567 c N 0.777 119.370 118.600 -0.010 0.000 2.403 567 c HA 0.014 4.508 4.570 -0.126 0.000 0.277 567 c C 2.716 176.790 174.090 -0.028 0.000 1.248 567 c CA 0.754 57.071 56.329 -0.020 0.000 1.762 567 c CB -2.264 40.236 42.510 -0.016 0.000 2.014 567 c HN 0.522 nan 8.230 nan 0.000 0.486 568 F N 1.166 121.106 119.950 -0.016 0.000 2.192 568 F HA 0.249 4.700 4.527 -0.126 0.000 0.301 568 F C 2.671 178.465 175.800 -0.009 0.000 1.079 568 F CA 2.261 60.254 58.000 -0.011 0.000 1.303 568 F CB -1.345 37.658 39.000 0.005 0.000 1.024 568 F HN 0.669 nan 8.300 nan 0.000 0.494 569 A N -0.564 122.252 122.820 -0.008 0.000 1.956 569 A HA 0.338 4.582 4.320 -0.126 0.000 0.212 569 A C 2.018 179.590 177.584 -0.021 0.000 1.188 569 A CA 1.633 53.669 52.037 -0.002 0.000 0.675 569 A CB -1.197 17.806 19.000 0.005 0.000 0.845 569 A HN 0.759 nan 8.150 nan 0.000 0.455 570 E N 0.315 120.497 120.200 -0.030 0.000 2.008 570 E HA -0.178 4.096 4.350 -0.126 0.000 0.191 570 E C 1.792 178.347 176.600 -0.076 0.000 0.986 570 E CA 1.606 57.981 56.400 -0.042 0.000 0.807 570 E CB -0.810 28.870 29.700 -0.032 0.000 0.766 570 E HN 0.683 nan 8.360 nan 0.000 0.450 571 E N 0.069 120.216 120.200 -0.088 0.000 2.153 571 E HA -0.021 4.253 4.350 -0.126 0.000 0.194 571 E C 2.191 178.640 176.600 -0.252 0.000 0.988 571 E CA 1.291 57.601 56.400 -0.151 0.000 0.811 571 E CB -0.533 29.100 29.700 -0.112 0.000 0.746 571 E HN 0.455 nan 8.360 nan 0.000 0.466 572 G N -0.407 108.296 108.800 -0.161 0.000 2.448 572 G HA2 -0.262 3.622 3.960 -0.126 0.000 0.218 572 G HA3 -0.262 3.622 3.960 -0.126 0.000 0.218 572 G C 1.742 176.573 174.900 -0.114 0.000 1.135 572 G CA 1.111 46.127 45.100 -0.139 0.000 0.784 572 G HN 0.429 nan 8.290 nan 0.000 0.543 573 K N 0.463 120.808 120.400 -0.093 0.000 2.025 573 K HA 0.106 4.350 4.320 -0.126 0.000 0.207 573 K C 2.621 179.155 176.600 -0.110 0.000 1.049 573 K CA 2.144 58.389 56.287 -0.069 0.000 0.933 573 K CB -1.250 31.220 32.500 -0.050 0.000 0.714 573 K HN 0.563 nan 8.250 nan 0.000 0.438 574 K N 0.472 120.780 120.400 -0.152 0.000 2.147 574 K HA 0.290 4.534 4.320 -0.126 0.000 0.205 574 K C 2.779 179.238 176.600 -0.235 0.000 1.049 574 K CA 1.998 58.188 56.287 -0.162 0.000 0.936 574 K CB -1.686 30.718 32.500 -0.160 0.000 0.722 574 K HN 0.807 nan 8.250 nan 0.000 0.446 575 L N 0.232 121.206 121.223 -0.415 0.000 1.973 575 L HA -0.006 4.259 4.340 -0.126 0.000 0.208 575 L C 2.852 179.675 176.870 -0.078 0.000 1.073 575 L CA 2.408 56.930 54.840 -0.529 0.000 0.746 575 L CB -1.504 40.085 42.059 -0.783 0.000 0.891 575 L HN 0.320 nan 8.230 nan 0.000 0.433 576 V N 0.385 120.288 119.914 -0.018 0.000 2.392 576 V HA -0.276 3.768 4.120 -0.126 0.000 0.249 576 V C 3.159 179.199 176.094 -0.091 0.000 1.059 576 V CA 1.916 64.221 62.300 0.007 0.000 1.051 576 V CB -1.420 30.418 31.823 0.026 0.000 0.658 576 V HN 0.849 nan 8.190 nan 0.000 0.455 577 A N 0.192 122.959 122.820 -0.088 0.000 1.865 577 A HA -0.166 4.078 4.320 -0.126 0.000 0.217 577 A C 2.407 179.962 177.584 -0.048 0.000 1.191 577 A CA 2.335 54.321 52.037 -0.085 0.000 0.623 577 A CB -0.861 18.097 19.000 -0.070 0.000 0.826 577 A HN 0.604 nan 8.150 nan 0.000 0.444 578 A N -1.072 121.743 122.820 -0.009 0.000 2.014 578 A HA 0.057 4.301 4.320 -0.126 0.000 0.218 578 A C 2.357 179.984 177.584 0.072 0.000 1.163 578 A CA 1.755 53.818 52.037 0.043 0.000 0.652 578 A CB -0.574 18.480 19.000 0.092 0.000 0.808 578 A HN 0.441 nan 8.150 nan 0.000 0.449 579 S N -1.062 114.687 115.700 0.081 0.000 2.387 579 S HA -0.033 4.361 4.470 -0.126 0.000 0.226 579 S C 2.485 177.097 174.600 0.020 0.000 1.026 579 S CA 1.446 59.711 58.200 0.107 0.000 0.972 579 S CB -0.337 62.966 63.200 0.171 0.000 0.814 579 S HN 0.866 nan 8.310 nan 0.000 0.477 580 Q N 0.722 120.477 119.800 -0.075 0.000 2.297 580 Q HA 0.306 4.570 4.340 -0.126 0.000 0.204 580 Q C 2.185 178.158 176.000 -0.044 0.000 0.962 580 Q CA 1.332 57.062 55.803 -0.120 0.000 0.879 580 Q CB -0.985 27.612 28.738 -0.234 0.000 0.947 580 Q HN 0.652 nan 8.270 nan 0.000 0.462 581 A N 1.010 123.819 122.820 -0.019 0.000 1.840 581 A HA 0.511 4.755 4.320 -0.126 0.000 0.214 581 A C 2.039 179.635 177.584 0.020 0.000 1.198 581 A CA 1.014 53.050 52.037 -0.001 0.000 0.608 581 A CB -1.063 17.941 19.000 0.006 0.000 0.839 581 A HN 1.147 nan 8.150 nan 0.000 0.443 582 A N 0.000 122.844 122.820 0.040 0.000 2.254 582 A HA 0.000 4.244 4.320 -0.126 0.000 0.244 582 A CA 0.000 52.067 52.037 0.050 0.000 0.836 582 A CB 0.000 19.042 19.000 0.071 0.000 0.831 582 A HN 0.000 nan 8.150 nan 0.000 0.486