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 2vdb_1_A DATA FIRST_RESID 6 DATA SEQUENCE EVAHRFKDLG EENFKALVLI AFAQYLQQCP FEDHVKLVNE VTEFAKTcVA DATA SEQUENCE DESAENcDKS LHTLFGDKLc TVATLXXXXX EMADccAKQE PERNEcFLQH DATA SEQUENCE KDDNPNLPRL VRPEVDVMcT AFHDNEETFL KKYLYEIARR HPYFYAPELL DATA SEQUENCE FFAKRYKAAF TEccQAADKA AcLLPKLDEL RDEGKASSAK QRLKcASLQK DATA SEQUENCE FGERAFKAWA VARLSQRFPK AEFAEVSKLV TDLTKVHTEc cHGDLLEcAD DATA SEQUENCE DRADLAKYIc ENQDSISSKL KEccEKPLLE KSHcIAEVEN DEMPADLPSL DATA SEQUENCE AADFVESKDV cKNYAEAKDV FLGMFLYEYA RRHPDYSVVL LLRLAKTYET DATA SEQUENCE TLEKccAAAD PHEcYAKVFD EFKPLVEEPQ NLIKQNcELF EQLGEYKFQN DATA SEQUENCE ALLVRYTKKV PQVSTPTLVE VSRNLGKVGS KccKHPEAKR MPcAEDYLSV DATA SEQUENCE VLNQLcVLHE KTPVSDRVTK ccTESLVNRR PcFSALEVDE TYVPKEFNAE DATA SEQUENCE TFTFHADIcT LSEKERQIKK QTALVELVKH KPKATKEQLK AVMDDFAAFV DATA SEQUENCE EKccKADDKE TcFAEEGKKL VAASQAALG 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 6 E HA 0.000 nan 4.350 nan 0.000 0.291 6 E C 0.000 176.693 176.600 0.155 0.000 1.382 6 E CA 0.000 56.446 56.400 0.077 0.000 0.976 6 E CB 0.000 29.720 29.700 0.033 0.000 0.812 7 V N 1.195 121.199 119.914 0.151 0.000 3.052 7 V HA 0.249 4.374 4.120 0.008 0.000 0.254 7 V C 2.417 178.590 176.094 0.130 0.000 1.100 7 V CA 1.436 63.859 62.300 0.204 0.000 1.112 7 V CB -0.195 31.783 31.823 0.258 0.000 0.738 7 V HN 0.286 nan 8.190 nan 0.000 0.469 8 A N 0.494 123.350 122.820 0.059 0.000 1.968 8 A HA -0.192 4.133 4.320 0.008 0.000 0.217 8 A C 2.107 179.760 177.584 0.114 0.000 1.169 8 A CA 1.806 53.853 52.037 0.016 0.000 0.638 8 A CB -0.784 18.195 19.000 -0.035 0.000 0.812 8 A HN 0.728 nan 8.150 nan 0.000 0.446 9 H N -0.005 119.097 119.070 0.055 0.000 2.290 9 H HA -0.129 4.432 4.556 0.008 0.000 0.298 9 H C 2.194 177.581 175.328 0.098 0.000 1.087 9 H CA 2.169 58.257 56.048 0.067 0.000 1.291 9 H CB 0.043 29.841 29.762 0.059 0.000 1.369 9 H HN 0.257 nan 8.280 nan 0.000 0.492 10 R N -0.479 120.167 120.500 0.243 0.000 2.115 10 R HA -0.129 4.216 4.340 0.008 0.000 0.230 10 R C 2.327 178.751 176.300 0.207 0.000 1.111 10 R CA 1.265 57.509 56.100 0.240 0.000 0.976 10 R CB -1.046 29.492 30.300 0.397 0.000 0.870 10 R HN 0.410 nan 8.270 nan 0.000 0.445 11 F N 2.144 122.070 119.950 -0.040 0.000 2.149 11 F HA -0.122 4.410 4.527 0.008 0.000 0.294 11 F C 2.682 178.410 175.800 -0.120 0.000 1.095 11 F CA 2.149 60.019 58.000 -0.218 0.000 1.276 11 F CB -0.199 38.513 39.000 -0.480 0.000 1.023 11 F HN 0.008 nan 8.300 nan 0.000 0.480 12 K N -0.119 120.321 120.400 0.067 0.000 2.155 12 K HA -0.143 4.182 4.320 0.008 0.000 0.203 12 K C 1.616 178.160 176.600 -0.094 0.000 1.052 12 K CA 1.771 58.050 56.287 -0.014 0.000 0.948 12 K CB -1.451 31.065 32.500 0.026 0.000 0.728 12 K HN 0.533 nan 8.250 nan 0.000 0.448 13 D N -0.554 119.780 120.400 -0.110 0.000 2.123 13 D HA -0.066 4.579 4.640 0.008 0.000 0.200 13 D C 1.678 177.929 176.300 -0.081 0.000 0.976 13 D CA 0.802 54.730 54.000 -0.121 0.000 0.831 13 D CB 0.129 40.805 40.800 -0.206 0.000 0.974 13 D HN 0.201 nan 8.370 nan 0.000 0.469 14 L N 0.089 121.267 121.223 -0.075 0.000 2.162 14 L HA 0.316 4.661 4.340 0.008 0.000 0.205 14 L C 1.144 177.934 176.870 -0.133 0.000 1.086 14 L CA 1.251 56.062 54.840 -0.048 0.000 0.778 14 L CB -0.769 41.332 42.059 0.069 0.000 0.928 14 L HN 0.261 nan 8.230 nan 0.000 0.446 15 G N -0.737 107.872 108.800 -0.318 0.000 3.316 15 G HA2 -0.010 3.955 3.960 0.008 0.000 0.445 15 G HA3 -0.010 3.955 3.960 0.008 0.000 0.445 15 G C 0.777 175.446 174.900 -0.386 0.000 1.002 15 G CA 0.973 45.852 45.100 -0.369 0.000 0.818 15 G HN 0.519 nan 8.290 nan 0.000 0.404 16 E N 1.044 120.813 120.200 -0.718 0.000 2.722 16 E HA -0.466 3.889 4.350 0.008 0.000 0.245 16 E C 2.071 178.644 176.600 -0.044 0.000 1.004 16 E CA 2.959 59.138 56.400 -0.367 0.000 1.405 16 E CB -1.231 28.421 29.700 -0.080 0.000 1.325 16 E HN 1.035 nan 8.360 nan 0.000 0.479 17 E N 0.829 121.015 120.200 -0.023 0.000 2.068 17 E HA -0.218 4.137 4.350 0.008 0.000 0.207 17 E C 2.032 178.657 176.600 0.041 0.000 1.032 17 E CA 1.695 58.115 56.400 0.032 0.000 0.839 17 E CB -0.511 29.206 29.700 0.028 0.000 0.758 17 E HN 0.684 nan 8.360 nan 0.000 0.457 18 N N 0.158 118.866 118.700 0.014 0.000 2.142 18 N HA -0.123 4.622 4.740 0.008 0.000 0.186 18 N C 1.756 177.284 175.510 0.031 0.000 1.023 18 N CA 0.641 53.701 53.050 0.018 0.000 0.852 18 N CB -0.651 37.844 38.487 0.013 0.000 0.998 18 N HN 0.128 nan 8.380 nan 0.000 0.424 19 F N 2.297 122.188 119.950 -0.097 0.000 2.069 19 F HA -0.257 4.275 4.527 0.008 0.000 0.298 19 F C 2.534 178.342 175.800 0.012 0.000 1.113 19 F CA 2.622 60.596 58.000 -0.043 0.000 1.214 19 F CB -0.474 38.502 39.000 -0.040 0.000 0.978 19 F HN 0.066 nan 8.300 nan 0.000 0.474 20 K N 0.526 121.099 120.400 0.288 0.000 2.032 20 K HA -0.025 4.300 4.320 0.008 0.000 0.209 20 K C 2.240 178.871 176.600 0.052 0.000 1.048 20 K CA 1.614 58.019 56.287 0.197 0.000 0.927 20 K CB -1.871 30.757 32.500 0.213 0.000 0.712 20 K HN 0.531 nan 8.250 nan 0.000 0.441 21 A N 0.742 123.583 122.820 0.035 0.000 1.908 21 A HA -0.021 4.304 4.320 0.008 0.000 0.218 21 A C 2.515 180.056 177.584 -0.071 0.000 1.181 21 A CA 1.650 53.689 52.037 0.004 0.000 0.627 21 A CB -0.401 18.602 19.000 0.004 0.000 0.818 21 A HN 0.454 nan 8.150 nan 0.000 0.445 22 L N -0.583 120.554 121.223 -0.143 0.000 2.056 22 L HA -0.150 4.195 4.340 0.008 0.000 0.207 22 L C 2.510 179.212 176.870 -0.279 0.000 1.078 22 L CA 1.089 55.788 54.840 -0.236 0.000 0.749 22 L CB -0.353 41.532 42.059 -0.290 0.000 0.901 22 L HN 0.284 nan 8.230 nan 0.000 0.433 23 V N -0.520 119.202 119.914 -0.320 0.000 2.379 23 V HA -0.259 3.866 4.120 0.008 0.000 0.245 23 V C 2.324 178.302 176.094 -0.194 0.000 1.044 23 V CA 1.353 63.439 62.300 -0.357 0.000 1.036 23 V CB -0.494 31.125 31.823 -0.339 0.000 0.664 23 V HN 0.317 nan 8.190 nan 0.000 0.453 24 L N 0.404 121.607 121.223 -0.034 0.000 1.997 24 L HA -0.223 4.122 4.340 0.008 0.000 0.216 24 L C 2.255 179.140 176.870 0.025 0.000 1.074 24 L CA 2.134 57.014 54.840 0.067 0.000 0.763 24 L CB -0.528 41.592 42.059 0.101 0.000 0.890 24 L HN 0.216 nan 8.230 nan 0.000 0.434 25 I N -0.394 120.158 120.570 -0.031 0.000 2.118 25 I HA -0.370 3.805 4.170 0.008 0.000 0.241 25 I C 2.671 178.751 176.117 -0.062 0.000 1.070 25 I CA 1.434 62.706 61.300 -0.047 0.000 1.327 25 I CB -0.800 37.134 38.000 -0.110 0.000 1.034 25 I HN 0.456 nan 8.210 nan 0.000 0.405 26 A N 1.017 123.746 122.820 -0.152 0.000 1.869 26 A HA -0.264 4.061 4.320 0.008 0.000 0.218 26 A C 2.112 179.690 177.584 -0.009 0.000 1.203 26 A CA 2.008 53.945 52.037 -0.168 0.000 0.638 26 A CB -1.227 17.526 19.000 -0.412 0.000 0.831 26 A HN 0.345 nan 8.150 nan 0.000 0.450 27 F N 0.129 120.084 119.950 0.009 0.000 2.161 27 F HA -0.127 4.405 4.527 0.009 0.000 0.300 27 F C 2.834 178.482 175.800 -0.252 0.000 1.089 27 F CA 0.720 58.632 58.000 -0.147 0.000 1.282 27 F CB -0.952 37.798 39.000 -0.416 0.000 1.010 27 F HN 0.269 nan 8.300 nan 0.000 0.485 28 A N -0.616 122.159 122.820 -0.076 0.000 1.978 28 A HA -0.234 4.091 4.320 0.008 0.000 0.220 28 A C 2.109 179.755 177.584 0.103 0.000 1.170 28 A CA 1.763 53.828 52.037 0.047 0.000 0.636 28 A CB -0.691 18.391 19.000 0.137 0.000 0.810 28 A HN 0.501 nan 8.150 nan 0.000 0.448 29 Q N -2.379 117.486 119.800 0.108 0.000 2.302 29 Q HA -0.001 4.344 4.340 0.008 0.000 0.202 29 Q C 1.620 177.649 176.000 0.048 0.000 0.936 29 Q CA 1.018 56.851 55.803 0.050 0.000 0.886 29 Q CB -0.081 28.657 28.738 -0.000 0.000 0.986 29 Q HN 0.871 nan 8.270 nan 0.000 0.487 30 Y N 0.065 120.401 120.300 0.060 0.000 2.201 30 Y HA 0.044 4.595 4.550 0.002 0.000 0.292 30 Y C 1.503 177.476 175.900 0.121 0.000 1.119 30 Y CA 0.424 58.588 58.100 0.105 0.000 1.127 30 Y CB 0.164 38.736 38.460 0.187 0.000 1.019 30 Y HN 0.049 nan 8.280 nan 0.000 0.514 31 L N 1.034 122.458 121.223 0.334 0.000 2.422 31 L HA 0.247 4.593 4.340 0.008 0.000 0.256 31 L C 0.837 177.898 176.870 0.319 0.000 1.202 31 L CA 0.023 55.044 54.840 0.302 0.000 1.119 31 L CB -0.929 41.360 42.059 0.385 0.000 1.383 31 L HN 0.360 nan 8.230 nan 0.000 0.411 32 Q N -0.541 119.380 119.800 0.201 0.000 2.364 32 Q HA -0.120 4.225 4.340 0.008 0.000 0.207 32 Q C 1.310 177.408 176.000 0.164 0.000 0.970 32 Q CA 1.484 57.376 55.803 0.150 0.000 0.888 32 Q CB 0.377 29.154 28.738 0.065 0.000 0.951 32 Q HN 0.916 nan 8.270 nan 0.000 0.469 33 Q N -1.181 118.716 119.800 0.161 0.000 2.247 33 Q HA 0.103 4.448 4.340 0.008 0.000 0.211 33 Q C 0.141 176.200 176.000 0.098 0.000 0.861 33 Q CA 0.095 55.966 55.803 0.114 0.000 0.949 33 Q CB 0.814 29.594 28.738 0.070 0.000 1.115 33 Q HN 0.284 nan 8.270 nan 0.000 0.507 34 C N 2.950 122.302 119.300 0.088 0.000 2.539 34 C HA 0.371 4.836 4.460 0.008 0.000 0.392 34 C C -1.915 172.995 174.990 -0.134 0.000 1.269 34 C CA -1.129 57.821 59.018 -0.114 0.000 2.250 34 C CB 0.280 27.819 27.740 -0.334 0.000 2.584 34 C HN 0.205 nan 8.230 nan 0.000 0.589 35 P HA 0.066 nan 4.420 nan 0.000 0.272 35 P C 0.636 177.678 177.300 -0.430 0.000 1.223 35 P CA -0.253 62.753 63.100 -0.157 0.000 0.784 35 P CB 0.261 31.890 31.700 -0.118 0.000 0.923 36 F N 2.268 121.763 119.950 -0.757 0.000 2.115 36 F HA -0.281 4.252 4.527 0.010 0.000 0.300 36 F C 1.769 177.299 175.800 -0.449 0.000 1.092 36 F CA 2.028 59.464 58.000 -0.940 0.000 1.245 36 F CB -0.382 38.184 39.000 -0.724 0.000 0.995 36 F HN 0.329 nan 8.300 nan 0.000 0.481 37 E N 0.180 120.166 120.200 -0.357 0.000 2.204 37 E HA -0.150 4.205 4.350 0.008 0.000 0.194 37 E C 1.756 178.147 176.600 -0.349 0.000 0.989 37 E CA 1.298 57.489 56.400 -0.348 0.000 0.824 37 E CB -0.388 29.226 29.700 -0.143 0.000 0.756 37 E HN 0.461 nan 8.360 nan 0.000 0.477 38 D N -0.832 119.349 120.400 -0.365 0.000 2.117 38 D HA -0.116 4.529 4.640 0.008 0.000 0.198 38 D C 1.496 177.595 176.300 -0.335 0.000 0.982 38 D CA 1.152 54.946 54.000 -0.344 0.000 0.828 38 D CB -0.187 40.380 40.800 -0.387 0.000 0.967 38 D HN 0.436 nan 8.370 nan 0.000 0.464 39 H N -0.676 118.182 119.070 -0.354 0.000 2.395 39 H HA 0.004 4.562 4.556 0.005 0.000 0.299 39 H C 2.129 177.263 175.328 -0.324 0.000 1.070 39 H CA 0.431 56.289 56.048 -0.318 0.000 1.356 39 H CB 0.263 29.909 29.762 -0.192 0.000 1.401 39 H HN -0.064 nan 8.280 nan 0.000 0.524 40 V N 1.174 120.851 119.914 -0.394 0.000 2.287 40 V HA -0.319 3.807 4.120 0.008 0.000 0.248 40 V C 2.673 178.662 176.094 -0.174 0.000 1.053 40 V CA 2.561 64.639 62.300 -0.370 0.000 1.027 40 V CB -0.755 30.744 31.823 -0.541 0.000 0.646 40 V HN 0.626 nan 8.190 nan 0.000 0.447 41 K N -0.655 119.640 120.400 -0.176 0.000 2.167 41 K HA 0.056 4.381 4.320 0.008 0.000 0.203 41 K C 2.062 178.603 176.600 -0.099 0.000 1.052 41 K CA 1.371 57.590 56.287 -0.114 0.000 0.956 41 K CB -0.697 31.730 32.500 -0.121 0.000 0.735 41 K HN 0.468 nan 8.250 nan 0.000 0.451 42 L N 0.503 121.635 121.223 -0.152 0.000 2.017 42 L HA -0.179 4.166 4.340 0.008 0.000 0.208 42 L C 2.475 179.330 176.870 -0.025 0.000 1.073 42 L CA 1.161 55.876 54.840 -0.210 0.000 0.745 42 L CB -0.225 41.555 42.059 -0.464 0.000 0.894 42 L HN 0.254 nan 8.230 nan 0.000 0.432 43 V N 0.329 120.293 119.914 0.084 0.000 2.287 43 V HA -0.336 3.789 4.120 0.008 0.000 0.248 43 V C 2.180 178.378 176.094 0.173 0.000 1.053 43 V CA 2.149 64.576 62.300 0.212 0.000 1.027 43 V CB -0.894 31.025 31.823 0.160 0.000 0.646 43 V HN 0.543 nan 8.190 nan 0.000 0.447 44 N N 0.723 119.475 118.700 0.087 0.000 2.205 44 N HA -0.149 4.596 4.740 0.008 0.000 0.186 44 N C 1.758 177.316 175.510 0.081 0.000 1.015 44 N CA 1.672 54.770 53.050 0.080 0.000 0.862 44 N CB -0.403 38.100 38.487 0.026 0.000 0.986 44 N HN 0.751 nan 8.380 nan 0.000 0.429 45 E N 0.068 120.295 120.200 0.047 0.000 2.489 45 E HA 0.205 4.560 4.350 0.008 0.000 0.193 45 E C 1.817 178.451 176.600 0.056 0.000 1.057 45 E CA 0.204 56.617 56.400 0.022 0.000 0.866 45 E CB -0.350 29.321 29.700 -0.047 0.000 0.916 45 E HN 0.157 nan 8.360 nan 0.000 0.500 46 V N 0.176 120.183 119.914 0.155 0.000 2.911 46 V HA 0.041 4.166 4.120 0.008 0.000 0.237 46 V C 1.507 177.836 176.094 0.392 0.000 1.156 46 V CA 1.076 63.526 62.300 0.250 0.000 1.180 46 V CB 0.868 32.880 31.823 0.316 0.000 0.932 46 V HN 0.477 nan 8.190 nan 0.000 0.483 47 T N 0.299 115.072 114.554 0.364 0.000 2.640 47 T HA 0.333 4.688 4.350 0.008 0.000 0.316 47 T C 1.250 176.028 174.700 0.129 0.000 1.036 47 T CA 0.801 63.060 62.100 0.265 0.000 1.009 47 T CB 0.087 69.132 68.868 0.294 0.000 1.017 47 T HN 0.821 nan 8.240 nan 0.000 0.530 48 E N -1.092 119.102 120.200 -0.009 0.000 3.313 48 E HA -0.282 4.073 4.350 0.008 0.000 0.283 48 E C 0.741 177.342 176.600 0.001 0.000 0.941 48 E CA 1.997 58.376 56.400 -0.036 0.000 0.907 48 E CB -2.700 27.015 29.700 0.025 0.000 1.458 48 E HN 0.804 nan 8.360 nan 0.000 0.463 49 F N -0.766 119.109 119.950 -0.125 0.000 2.490 49 F HA 0.687 5.222 4.527 0.014 0.000 0.280 49 F C 1.780 177.454 175.800 -0.209 0.000 1.030 49 F CA 1.153 59.085 58.000 -0.113 0.000 1.367 49 F CB -0.103 38.865 39.000 -0.052 0.000 1.131 49 F HN 0.568 nan 8.300 nan 0.000 0.632 50 A N 1.239 123.706 122.820 -0.590 0.000 2.407 50 A HA 0.306 4.631 4.320 0.008 0.000 0.257 50 A C 1.680 178.708 177.584 -0.925 0.000 1.131 50 A CA 1.481 52.957 52.037 -0.935 0.000 0.803 50 A CB -0.977 17.349 19.000 -1.123 0.000 1.083 50 A HN 1.253 nan 8.150 nan 0.000 0.512 51 K N -2.755 116.912 120.400 -1.221 0.000 3.445 51 K HA -0.237 4.088 4.320 0.008 0.000 0.316 51 K C 1.603 177.960 176.600 -0.405 0.000 1.278 51 K CA 3.693 59.534 56.287 -0.744 0.000 0.976 51 K CB -2.728 29.451 32.500 -0.536 0.000 1.238 51 K HN 2.571 nan 8.250 nan 0.000 0.430 52 T N -2.642 111.654 114.554 -0.431 0.000 3.321 52 T HA 0.304 4.659 4.350 0.008 0.000 0.251 52 T C 2.413 176.911 174.700 -0.336 0.000 0.999 52 T CA 1.654 63.580 62.100 -0.291 0.000 1.186 52 T CB -0.472 68.272 68.868 -0.208 0.000 1.163 52 T HN 1.309 nan 8.240 nan 0.000 0.399 53 c N 1.780 120.057 118.600 -0.537 0.000 2.393 53 c HA 0.156 4.731 4.570 0.008 0.000 0.292 53 c C 2.670 176.502 174.090 -0.430 0.000 1.347 53 c CA 1.827 57.780 56.329 -0.626 0.000 1.810 53 c CB -1.624 39.951 42.510 -1.559 0.000 1.899 53 c HN 0.541 nan 8.230 nan 0.000 0.532 54 V N 0.706 120.366 119.914 -0.424 0.000 2.446 54 V HA 0.195 4.320 4.120 0.008 0.000 0.244 54 V C 2.771 178.760 176.094 -0.174 0.000 1.039 54 V CA 2.432 64.565 62.300 -0.277 0.000 1.045 54 V CB -1.242 30.396 31.823 -0.308 0.000 0.681 54 V HN 0.527 nan 8.190 nan 0.000 0.459 55 A N 0.514 123.228 122.820 -0.177 0.000 1.873 55 A HA 0.164 4.489 4.320 0.008 0.000 0.215 55 A C 1.487 179.016 177.584 -0.092 0.000 1.186 55 A CA 1.597 53.566 52.037 -0.113 0.000 0.616 55 A CB -1.059 17.878 19.000 -0.105 0.000 0.823 55 A HN 0.975 nan 8.150 nan 0.000 0.442 56 D N -0.783 119.550 120.400 -0.112 0.000 2.396 56 D HA 0.510 5.155 4.640 0.008 0.000 0.225 56 D C 0.558 176.805 176.300 -0.088 0.000 1.121 56 D CA 0.474 54.424 54.000 -0.083 0.000 0.853 56 D CB 0.337 41.094 40.800 -0.072 0.000 1.043 56 D HN 0.590 nan 8.370 nan 0.000 0.500 57 E N -0.191 119.974 120.200 -0.059 0.000 2.299 57 E HA 0.225 4.580 4.350 0.008 0.000 0.193 57 E C 2.274 178.861 176.600 -0.023 0.000 0.998 57 E CA 1.118 57.491 56.400 -0.045 0.000 0.851 57 E CB -0.494 29.190 29.700 -0.027 0.000 0.795 57 E HN 0.832 nan 8.360 nan 0.000 0.492 58 S N 0.036 115.725 115.700 -0.018 0.000 2.607 58 S HA 0.611 5.086 4.470 0.008 0.000 0.224 58 S C 1.528 176.132 174.600 0.006 0.000 0.969 58 S CA 0.555 58.753 58.200 -0.003 0.000 0.927 58 S CB -0.388 62.810 63.200 -0.004 0.000 0.772 58 S HN 0.830 nan 8.310 nan 0.000 0.533 59 A N 0.819 123.640 122.820 0.001 0.000 2.346 59 A HA 0.565 4.890 4.320 0.008 0.000 0.255 59 A C 0.605 178.226 177.584 0.062 0.000 1.113 59 A CA 0.343 52.395 52.037 0.025 0.000 0.798 59 A CB -0.504 18.504 19.000 0.014 0.000 1.073 59 A HN 0.760 nan 8.150 nan 0.000 0.502 60 E N -1.019 119.230 120.200 0.081 0.000 2.354 60 E HA 0.426 4.781 4.350 0.008 0.000 0.269 60 E C 1.027 177.697 176.600 0.115 0.000 1.036 60 E CA 0.940 57.386 56.400 0.078 0.000 0.876 60 E CB -0.841 28.890 29.700 0.053 0.000 1.009 60 E HN 2.437 nan 8.360 nan 0.000 0.416 61 N N -0.642 118.108 118.700 0.083 0.000 2.895 61 N HA -0.326 4.419 4.740 0.008 0.000 0.237 61 N C 1.769 177.369 175.510 0.150 0.000 0.934 61 N CA 2.059 55.157 53.050 0.081 0.000 0.984 61 N CB -2.574 35.926 38.487 0.021 0.000 1.089 61 N HN 1.059 nan 8.380 nan 0.000 0.604 62 c N -0.739 117.988 118.600 0.213 0.000 2.403 62 c HA -0.054 4.521 4.570 0.008 0.000 0.282 62 c C 2.280 176.457 174.090 0.145 0.000 1.297 62 c CA 1.568 58.039 56.329 0.235 0.000 1.785 62 c CB -0.923 41.648 42.510 0.103 0.000 1.963 62 c HN 0.847 nan 8.230 nan 0.000 0.507 63 D N 0.207 120.666 120.400 0.099 0.000 2.355 63 D HA 0.155 4.800 4.640 0.008 0.000 0.206 63 D C 1.196 177.537 176.300 0.069 0.000 1.010 63 D CA 0.565 54.607 54.000 0.071 0.000 0.875 63 D CB -0.059 40.771 40.800 0.050 0.000 0.966 63 D HN 0.466 nan 8.370 nan 0.000 0.512 64 K N 0.552 120.998 120.400 0.076 0.000 2.542 64 K HA 0.182 4.507 4.320 0.008 0.000 0.276 64 K C 0.668 177.312 176.600 0.073 0.000 0.963 64 K CA 0.366 56.697 56.287 0.073 0.000 0.975 64 K CB -0.694 31.846 32.500 0.067 0.000 0.901 64 K HN 0.306 nan 8.250 nan 0.000 0.506 65 S N 0.784 116.533 115.700 0.082 0.000 2.563 65 S HA 0.135 4.610 4.470 0.008 0.000 0.284 65 S C 1.339 175.927 174.600 -0.021 0.000 1.331 65 S CA -0.169 58.064 58.200 0.055 0.000 1.047 65 S CB 0.483 63.820 63.200 0.229 0.000 0.859 65 S HN 0.526 nan 8.310 nan 0.000 0.514 66 L N 1.731 122.844 121.223 -0.184 0.000 2.127 66 L HA -0.162 4.183 4.340 0.008 0.000 0.211 66 L C 2.652 179.440 176.870 -0.136 0.000 1.089 66 L CA 1.429 56.173 54.840 -0.159 0.000 0.757 66 L CB -0.698 41.227 42.059 -0.223 0.000 0.899 66 L HN 0.804 nan 8.230 nan 0.000 0.434 67 H N -1.034 118.073 119.070 0.061 0.000 2.321 67 H HA -0.127 4.433 4.556 0.006 0.000 0.300 67 H C 2.306 177.720 175.328 0.143 0.000 1.087 67 H CA 1.941 58.039 56.048 0.084 0.000 1.319 67 H CB -1.096 28.708 29.762 0.071 0.000 1.379 67 H HN 0.443 nan 8.280 nan 0.000 0.501 68 T N 1.555 116.246 114.554 0.228 0.000 2.622 68 T HA -0.154 4.201 4.350 0.008 0.000 0.266 68 T C 2.425 177.188 174.700 0.105 0.000 1.047 68 T CA 1.423 63.616 62.100 0.154 0.000 1.159 68 T CB -0.929 68.007 68.868 0.114 0.000 0.863 68 T HN 0.166 nan 8.240 nan 0.000 0.422 69 L N -0.175 121.095 121.223 0.078 0.000 2.129 69 L HA 0.010 4.355 4.340 0.008 0.000 0.212 69 L C 2.460 179.359 176.870 0.048 0.000 1.087 69 L CA 1.511 56.369 54.840 0.030 0.000 0.757 69 L CB -0.850 41.236 42.059 0.045 0.000 0.896 69 L HN 0.157 nan 8.230 nan 0.000 0.434 70 F N 0.949 120.862 119.950 -0.063 0.000 2.053 70 F HA -0.031 4.505 4.527 0.015 0.000 0.292 70 F C 2.387 178.139 175.800 -0.081 0.000 1.125 70 F CA 1.623 59.556 58.000 -0.112 0.000 1.193 70 F CB -0.833 38.026 39.000 -0.235 0.000 0.996 70 F HN -0.043 nan 8.300 nan 0.000 0.470 71 G N -0.427 108.431 108.800 0.097 0.000 2.485 71 G HA2 -0.318 3.647 3.960 0.008 0.000 0.221 71 G HA3 -0.318 3.647 3.960 0.008 0.000 0.221 71 G C 1.272 176.138 174.900 -0.057 0.000 1.115 71 G CA 1.307 46.404 45.100 -0.006 0.000 0.751 71 G HN 0.553 nan 8.290 nan 0.000 0.567 72 D N 0.425 120.806 120.400 -0.033 0.000 2.162 72 D HA 0.091 4.736 4.640 0.008 0.000 0.203 72 D C 2.558 178.789 176.300 -0.116 0.000 0.967 72 D CA 2.334 56.306 54.000 -0.046 0.000 0.840 72 D CB -0.618 40.166 40.800 -0.027 0.000 0.972 72 D HN 0.603 nan 8.370 nan 0.000 0.482 73 K N -0.206 120.095 120.400 -0.164 0.000 2.026 73 K HA 0.397 4.722 4.320 0.008 0.000 0.208 73 K C 2.254 178.682 176.600 -0.286 0.000 1.048 73 K CA 1.563 57.730 56.287 -0.200 0.000 0.929 73 K CB -1.661 30.764 32.500 -0.126 0.000 0.713 73 K HN 1.274 nan 8.250 nan 0.000 0.439 74 L N 0.019 121.005 121.223 -0.395 0.000 2.994 74 L HA 0.417 4.762 4.340 0.008 0.000 0.256 74 L C 1.173 177.880 176.870 -0.272 0.000 1.315 74 L CA 0.698 55.261 54.840 -0.462 0.000 1.143 74 L CB -1.686 39.868 42.059 -0.842 0.000 1.530 74 L HN 0.577 nan 8.230 nan 0.000 0.422 75 c N -1.311 117.186 118.600 -0.171 0.000 3.725 75 c HA 0.285 4.860 4.570 0.008 0.000 0.294 75 c C 0.969 175.012 174.090 -0.079 0.000 2.443 75 c CA 0.032 56.321 56.329 -0.068 0.000 1.613 75 c CB -0.579 41.935 42.510 0.006 0.000 3.378 75 c HN 0.670 nan 8.230 nan 0.000 0.406 76 T N 1.443 115.918 114.554 -0.131 0.000 2.893 76 T HA 0.631 4.986 4.350 0.008 0.000 0.324 76 T C -0.720 173.902 174.700 -0.131 0.000 1.082 76 T CA -0.189 61.838 62.100 -0.121 0.000 0.983 76 T CB 1.168 69.954 68.868 -0.137 0.000 1.005 76 T HN 0.320 nan 8.240 nan 0.000 0.475 77 V N 2.074 121.933 119.914 -0.091 0.000 2.623 77 V HA 0.387 4.512 4.120 0.008 0.000 0.249 77 V C 0.845 176.904 176.094 -0.060 0.000 1.825 77 V CA -0.082 62.166 62.300 -0.088 0.000 0.804 77 V CB 0.051 31.806 31.823 -0.113 0.000 1.341 77 V HN 0.835 nan 8.190 nan 0.000 0.477 78 A N 4.613 127.400 122.820 -0.054 0.000 1.887 78 A HA -0.166 4.159 4.320 0.008 0.000 0.225 78 A C 1.404 178.970 177.584 -0.029 0.000 1.464 78 A CA 3.089 55.102 52.037 -0.039 0.000 0.717 78 A CB -1.383 17.593 19.000 -0.040 0.000 0.848 78 A HN 2.387 nan 8.150 nan 0.000 0.477 79 T N -2.039 112.497 114.554 -0.031 0.000 2.918 79 T HA 0.452 4.807 4.350 0.008 0.000 0.302 79 T C 0.424 175.120 174.700 -0.007 0.000 1.045 79 T CA -0.203 61.886 62.100 -0.019 0.000 1.114 79 T CB 0.429 69.286 68.868 -0.019 0.000 0.965 79 T HN 0.616 nan 8.240 nan 0.000 0.540 87 M N -0.367 119.010 119.600 -0.372 0.000 2.722 87 M HA 0.699 5.184 4.480 0.008 0.000 0.238 87 M C 2.379 178.597 176.300 -0.137 0.000 1.098 87 M CA 1.851 56.889 55.300 -0.435 0.000 1.062 87 M CB -1.231 31.203 32.600 -0.278 0.000 1.573 87 M HN 1.359 nan 8.290 nan 0.000 0.531 88 A N 1.136 123.902 122.820 -0.090 0.000 1.898 88 A HA 0.093 4.418 4.320 0.008 0.000 0.216 88 A C 2.054 179.625 177.584 -0.021 0.000 1.181 88 A CA 1.978 53.998 52.037 -0.028 0.000 0.620 88 A CB -1.605 17.382 19.000 -0.023 0.000 0.819 88 A HN 0.882 nan 8.150 nan 0.000 0.442 89 D N -0.769 119.611 120.400 -0.033 0.000 2.280 89 D HA -0.125 4.520 4.640 0.008 0.000 0.206 89 D C 1.013 177.290 176.300 -0.038 0.000 0.988 89 D CA 1.364 55.352 54.000 -0.021 0.000 0.886 89 D CB -1.201 39.597 40.800 -0.002 0.000 0.914 89 D HN 0.560 nan 8.370 nan 0.000 0.473 90 c N -2.561 116.000 118.600 -0.065 0.000 2.705 90 c HA 0.394 4.969 4.570 0.008 0.000 0.348 90 c C 2.311 176.364 174.090 -0.062 0.000 1.386 90 c CA 0.148 56.380 56.329 -0.163 0.000 2.361 90 c CB 0.692 43.016 42.510 -0.309 0.000 2.486 90 c HN 0.934 nan 8.230 nan 0.000 0.728 91 c N -0.326 118.227 118.600 -0.079 0.000 5.082 91 c HA -0.271 4.304 4.570 0.008 0.000 0.267 91 c C 2.013 176.130 174.090 0.045 0.000 1.720 91 c CA 1.294 57.683 56.329 0.099 0.000 1.665 91 c CB -2.205 40.425 42.510 0.200 0.000 2.220 91 c HN 1.070 nan 8.230 nan 0.000 0.596 92 A N 0.161 122.981 122.820 0.000 0.000 1.970 92 A HA 0.429 4.754 4.320 0.008 0.000 0.216 92 A C 1.216 178.799 177.584 -0.002 0.000 1.170 92 A CA 2.260 54.297 52.037 0.000 0.000 0.645 92 A CB -0.320 18.674 19.000 -0.009 0.000 0.816 92 A HN 1.492 nan 8.150 nan 0.000 0.447 93 K N -1.091 119.298 120.400 -0.018 0.000 2.168 93 K HA 0.575 4.900 4.320 0.008 0.000 0.258 93 K C 0.137 176.746 176.600 0.015 0.000 1.010 93 K CA 0.245 56.524 56.287 -0.013 0.000 0.929 93 K CB -0.475 32.001 32.500 -0.040 0.000 0.998 93 K HN 0.923 nan 8.250 nan 0.000 0.479 94 Q N 1.610 121.421 119.800 0.018 0.000 2.901 94 Q HA 0.523 4.868 4.340 0.008 0.000 0.265 94 Q C 0.079 176.106 176.000 0.045 0.000 1.263 94 Q CA 0.035 55.858 55.803 0.034 0.000 1.088 94 Q CB -0.550 28.203 28.738 0.025 0.000 1.339 94 Q HN 0.969 nan 8.270 nan 0.000 0.546 95 E N 0.450 120.692 120.200 0.070 0.000 8.951 95 E HA -0.119 4.236 4.350 0.008 0.000 0.467 95 E C -2.432 174.191 176.600 0.039 0.000 1.277 95 E CA 0.897 57.349 56.400 0.087 0.000 2.218 95 E CB -0.460 29.300 29.700 0.101 0.000 1.018 95 E HN 0.532 nan 8.360 nan 0.000 0.336 96 P HA -0.072 nan 4.420 nan 0.000 0.254 96 P C 0.324 177.607 177.300 -0.028 0.000 1.094 96 P CA 2.640 65.719 63.100 -0.037 0.000 0.763 96 P CB -0.597 31.040 31.700 -0.106 0.000 0.670 97 E N 0.854 121.035 120.200 -0.032 0.000 4.377 97 E HA -0.257 4.098 4.350 0.008 0.000 0.393 97 E C 1.058 177.642 176.600 -0.027 0.000 0.583 97 E CA 1.417 57.801 56.400 -0.027 0.000 1.506 97 E CB -2.225 27.465 29.700 -0.017 0.000 1.881 97 E HN 0.645 nan 8.360 nan 0.000 0.344 98 R N -1.135 119.352 120.500 -0.023 0.000 3.372 98 R HA 0.222 4.567 4.340 0.008 0.000 0.150 98 R C 1.790 178.050 176.300 -0.067 0.000 0.739 98 R CA 0.683 56.754 56.100 -0.049 0.000 1.041 98 R CB -0.119 30.181 30.300 -0.000 0.000 1.530 98 R HN 0.157 nan 8.270 nan 0.000 0.534 99 N N 1.348 120.076 118.700 0.047 0.000 2.519 99 N HA -0.107 4.638 4.740 0.008 0.000 0.186 99 N C 1.387 176.972 175.510 0.125 0.000 1.062 99 N CA 1.438 54.597 53.050 0.182 0.000 0.910 99 N CB 0.077 38.731 38.487 0.278 0.000 0.958 99 N HN 0.517 nan 8.380 nan 0.000 0.445 100 E N -0.114 120.097 120.200 0.018 0.000 2.455 100 E HA -0.135 4.220 4.350 0.008 0.000 0.202 100 E C 2.007 178.599 176.600 -0.013 0.000 1.045 100 E CA 1.102 57.499 56.400 -0.004 0.000 0.872 100 E CB -1.262 28.412 29.700 -0.044 0.000 0.792 100 E HN 0.503 nan 8.360 nan 0.000 0.542 101 c N -1.132 117.428 118.600 -0.066 0.000 2.863 101 c HA 0.126 4.701 4.570 0.008 0.000 0.288 101 c C 2.299 176.398 174.090 0.015 0.000 1.289 101 c CA 0.967 57.225 56.329 -0.119 0.000 1.720 101 c CB -1.237 41.061 42.510 -0.353 0.000 2.153 101 c HN 0.715 nan 8.230 nan 0.000 0.497 102 F N 1.272 121.352 119.950 0.217 0.000 2.045 102 F HA -0.247 4.269 4.527 -0.018 0.000 0.297 102 F C 2.285 178.167 175.800 0.138 0.000 1.114 102 F CA 1.417 59.567 58.000 0.250 0.000 1.207 102 F CB -1.016 38.230 39.000 0.410 0.000 0.964 102 F HN 0.167 nan 8.300 nan 0.000 0.486 103 L N 0.408 121.791 121.223 0.266 0.000 2.043 103 L HA -0.288 4.057 4.340 0.008 0.000 0.212 103 L C 2.887 179.801 176.870 0.074 0.000 1.075 103 L CA 2.446 57.332 54.840 0.077 0.000 0.752 103 L CB -2.219 39.901 42.059 0.102 0.000 0.891 103 L HN 0.432 nan 8.230 nan 0.000 0.432 104 Q N -1.581 118.239 119.800 0.034 0.000 2.437 104 Q HA -0.180 4.165 4.340 0.008 0.000 0.210 104 Q C 1.893 177.789 176.000 -0.173 0.000 0.972 104 Q CA 1.457 57.211 55.803 -0.082 0.000 0.903 104 Q CB -0.942 27.686 28.738 -0.184 0.000 0.967 104 Q HN 0.619 nan 8.270 nan 0.000 0.486 105 H N -0.700 118.411 119.070 0.067 0.000 2.648 105 H HA 0.238 4.807 4.556 0.022 0.000 0.265 105 H C 0.119 175.479 175.328 0.053 0.000 0.961 105 H CA -0.120 55.965 56.048 0.062 0.000 1.185 105 H CB 0.594 30.399 29.762 0.072 0.000 1.449 105 H HN 0.473 nan 8.280 nan 0.000 0.523 106 K N 1.844 122.313 120.400 0.116 0.000 2.559 106 K HA -0.083 4.242 4.320 0.008 0.000 0.279 106 K C 0.142 176.786 176.600 0.073 0.000 0.967 106 K CA 0.394 56.694 56.287 0.022 0.000 1.000 106 K CB 0.494 32.891 32.500 -0.172 0.000 0.890 106 K HN 0.071 nan 8.250 nan 0.000 0.501 107 D N 1.712 122.139 120.400 0.045 0.000 2.280 107 D HA 0.062 4.707 4.640 0.008 0.000 0.243 107 D C 1.004 177.352 176.300 0.080 0.000 1.129 107 D CA 0.302 54.338 54.000 0.061 0.000 0.848 107 D CB 1.035 41.858 40.800 0.037 0.000 1.107 107 D HN 0.667 nan 8.370 nan 0.000 0.471 108 D N 3.748 124.206 120.400 0.097 0.000 2.230 108 D HA -0.235 4.410 4.640 0.008 0.000 0.189 108 D C 0.673 177.004 176.300 0.053 0.000 1.006 108 D CA 1.791 55.847 54.000 0.092 0.000 0.853 108 D CB -0.478 40.349 40.800 0.046 0.000 0.959 108 D HN 0.627 nan 8.370 nan 0.000 0.449 109 N N -0.169 118.541 118.700 0.017 0.000 2.371 109 N HA 0.431 5.176 4.740 0.008 0.000 0.291 109 N C -3.452 172.049 175.510 -0.014 0.000 1.053 109 N CA -1.885 51.153 53.050 -0.019 0.000 0.870 109 N CB 2.220 40.687 38.487 -0.034 0.000 1.503 109 N HN 0.238 nan 8.380 nan 0.000 0.485 110 P HA 0.223 nan 4.420 nan 0.000 0.278 110 P C -0.708 176.586 177.300 -0.010 0.000 1.258 110 P CA -0.448 62.645 63.100 -0.010 0.000 0.811 110 P CB 1.233 32.923 31.700 -0.016 0.000 1.063 111 N N 1.232 119.932 118.700 0.001 0.000 2.868 111 N HA 0.289 5.034 4.740 0.008 0.000 0.252 111 N C -0.824 174.688 175.510 0.003 0.000 1.130 111 N CA -0.250 52.801 53.050 0.002 0.000 1.026 111 N CB -0.458 38.034 38.487 0.007 0.000 1.335 111 N HN 0.255 nan 8.380 nan 0.000 0.516 112 L N 0.299 121.521 121.223 -0.002 0.000 2.491 112 L HA 0.685 5.030 4.340 0.008 0.000 0.254 112 L C -2.644 174.227 176.870 0.001 0.000 1.048 112 L CA -2.137 52.704 54.840 0.002 0.000 0.855 112 L CB -0.106 41.954 42.059 0.001 0.000 1.466 112 L HN 0.055 nan 8.230 nan 0.000 0.409 113 P HA 0.109 nan 4.420 nan 0.000 0.255 113 P C -0.691 176.617 177.300 0.013 0.000 1.173 113 P CA 0.120 63.226 63.100 0.010 0.000 0.780 113 P CB 0.170 31.877 31.700 0.011 0.000 0.758 114 R N 3.006 123.516 120.500 0.016 0.000 2.561 114 R HA 0.019 4.364 4.340 0.008 0.000 0.347 114 R C 0.490 176.812 176.300 0.037 0.000 0.916 114 R CA -0.072 56.044 56.100 0.026 0.000 1.063 114 R CB -0.324 29.991 30.300 0.025 0.000 0.916 114 R HN 0.542 nan 8.270 nan 0.000 0.410 115 L N 5.336 126.587 121.223 0.047 0.000 2.530 115 L HA 0.063 4.408 4.340 0.008 0.000 0.273 115 L C -0.365 176.558 176.870 0.088 0.000 1.141 115 L CA -0.143 54.735 54.840 0.063 0.000 0.905 115 L CB 0.553 42.658 42.059 0.077 0.000 1.202 115 L HN 0.337 nan 8.230 nan 0.000 0.473 116 V N 5.962 125.925 119.914 0.081 0.000 2.546 116 V HA 0.265 4.390 4.120 0.008 0.000 0.284 116 V C 0.624 176.796 176.094 0.130 0.000 1.050 116 V CA -0.620 61.733 62.300 0.089 0.000 0.981 116 V CB 1.397 33.260 31.823 0.065 0.000 0.990 116 V HN 0.744 nan 8.190 nan 0.000 0.474 117 R N 4.808 125.386 120.500 0.130 0.000 2.389 117 R HA 0.326 4.671 4.340 0.008 0.000 0.295 117 R C -2.258 174.132 176.300 0.150 0.000 1.075 117 R CA -1.124 55.074 56.100 0.164 0.000 1.005 117 R CB 0.745 31.116 30.300 0.119 0.000 0.987 117 R HN 0.544 nan 8.270 nan 0.000 0.452 118 P HA 0.067 nan 4.420 nan 0.000 0.274 118 P C -0.841 176.532 177.300 0.121 0.000 1.260 118 P CA -0.348 62.842 63.100 0.149 0.000 0.793 118 P CB 0.476 32.287 31.700 0.185 0.000 1.048 119 E N -0.275 119.979 120.200 0.089 0.000 2.392 119 E HA 0.030 4.385 4.350 0.008 0.000 0.259 119 E C 1.452 178.102 176.600 0.083 0.000 1.108 119 E CA -0.251 56.193 56.400 0.073 0.000 0.916 119 E CB 0.469 30.200 29.700 0.051 0.000 0.989 119 E HN 0.033 nan 8.360 nan 0.000 0.432 120 V N 2.692 122.651 119.914 0.075 0.000 2.219 120 V HA -0.395 3.730 4.120 0.008 0.000 0.248 120 V C 2.315 178.452 176.094 0.070 0.000 1.053 120 V CA 2.947 65.296 62.300 0.082 0.000 1.009 120 V CB -1.362 30.496 31.823 0.059 0.000 0.636 120 V HN 0.936 nan 8.190 nan 0.000 0.445 121 D N -0.510 119.921 120.400 0.051 0.000 2.303 121 D HA -0.295 4.350 4.640 0.008 0.000 0.190 121 D C 2.087 178.401 176.300 0.023 0.000 1.011 121 D CA 2.742 56.765 54.000 0.039 0.000 0.860 121 D CB -0.941 39.878 40.800 0.032 0.000 0.961 121 D HN 0.241 nan 8.370 nan 0.000 0.453 122 V N 0.217 120.141 119.914 0.017 0.000 2.231 122 V HA -0.313 3.812 4.120 0.008 0.000 0.248 122 V C 2.890 178.936 176.094 -0.080 0.000 1.054 122 V CA 2.440 64.729 62.300 -0.018 0.000 1.015 122 V CB -0.605 31.222 31.823 0.006 0.000 0.638 122 V HN 0.562 nan 8.190 nan 0.000 0.444 123 M N -1.138 118.456 119.600 -0.011 0.000 2.073 123 M HA -0.283 4.202 4.480 0.008 0.000 0.258 123 M C 2.392 178.566 176.300 -0.210 0.000 1.070 123 M CA 2.241 57.508 55.300 -0.055 0.000 1.103 123 M CB -0.764 32.020 32.600 0.306 0.000 1.321 123 M HN 0.444 nan 8.290 nan 0.000 0.405 124 c N -0.018 118.569 118.600 -0.023 0.000 2.435 124 c HA -0.112 4.463 4.570 0.008 0.000 0.279 124 c C 2.819 176.862 174.090 -0.077 0.000 1.321 124 c CA 1.363 57.672 56.329 -0.033 0.000 1.752 124 c CB -1.079 41.452 42.510 0.035 0.000 1.959 124 c HN 0.603 nan 8.230 nan 0.000 0.500 125 T N 1.358 115.873 114.554 -0.065 0.000 2.595 125 T HA -0.200 4.155 4.350 0.008 0.000 0.264 125 T C 2.135 176.758 174.700 -0.129 0.000 1.058 125 T CA 1.921 63.994 62.100 -0.045 0.000 1.166 125 T CB -0.616 68.224 68.868 -0.047 0.000 0.863 125 T HN 0.625 nan 8.240 nan 0.000 0.415 126 A N 0.665 123.299 122.820 -0.310 0.000 2.024 126 A HA -0.038 4.287 4.320 0.008 0.000 0.220 126 A C 2.026 179.349 177.584 -0.434 0.000 1.164 126 A CA 1.400 53.172 52.037 -0.442 0.000 0.643 126 A CB -0.955 17.609 19.000 -0.727 0.000 0.806 126 A HN 0.531 nan 8.150 nan 0.000 0.451 127 F N -0.613 118.967 119.950 -0.616 0.000 2.259 127 F HA -0.087 4.445 4.527 0.008 0.000 0.298 127 F C 2.284 178.018 175.800 -0.110 0.000 1.088 127 F CA 1.744 59.566 58.000 -0.296 0.000 1.358 127 F CB -0.059 38.747 39.000 -0.323 0.000 1.040 127 F HN 0.314 nan 8.300 nan 0.000 0.505 128 H N -0.022 119.023 119.070 -0.041 0.000 2.415 128 H HA 0.053 4.614 4.556 0.008 0.000 0.297 128 H C 2.281 177.536 175.328 -0.121 0.000 1.048 128 H CA 1.344 57.343 56.048 -0.082 0.000 1.365 128 H CB -1.078 28.714 29.762 0.050 0.000 1.421 128 H HN 0.504 nan 8.280 nan 0.000 0.533 129 D N 0.467 120.877 120.400 0.017 0.000 2.264 129 D HA -0.091 4.554 4.640 0.008 0.000 0.208 129 D C 0.566 176.836 176.300 -0.051 0.000 0.966 129 D CA 1.044 55.031 54.000 -0.022 0.000 0.864 129 D CB -0.026 40.755 40.800 -0.033 0.000 0.933 129 D HN 0.282 nan 8.370 nan 0.000 0.499 130 N N -1.545 117.100 118.700 -0.092 0.000 3.343 130 N HA 0.090 4.835 4.740 0.008 0.000 0.225 130 N C -0.212 175.228 175.510 -0.116 0.000 1.096 130 N CA -0.304 52.696 53.050 -0.084 0.000 1.040 130 N CB 1.182 39.653 38.487 -0.026 0.000 1.611 130 N HN 0.172 nan 8.380 nan 0.000 0.689 131 E N 1.402 121.486 120.200 -0.193 0.000 2.021 131 E HA -0.065 4.290 4.350 0.008 0.000 0.189 131 E C 0.557 177.162 176.600 0.008 0.000 0.980 131 E CA 0.490 56.757 56.400 -0.222 0.000 0.803 131 E CB 0.105 29.608 29.700 -0.329 0.000 0.766 131 E HN 0.580 nan 8.360 nan 0.000 0.449 132 E N 0.281 120.494 120.200 0.021 0.000 2.095 132 E HA -0.277 4.078 4.350 0.008 0.000 0.212 132 E C 2.226 178.893 176.600 0.112 0.000 1.044 132 E CA 1.809 58.254 56.400 0.074 0.000 0.857 132 E CB -0.565 29.178 29.700 0.071 0.000 0.764 132 E HN 0.186 nan 8.360 nan 0.000 0.462 133 T N -0.331 114.291 114.554 0.114 0.000 2.777 133 T HA -0.136 4.219 4.350 0.008 0.000 0.266 133 T C 1.634 176.382 174.700 0.080 0.000 1.040 133 T CA 1.144 63.323 62.100 0.132 0.000 1.141 133 T CB -0.318 68.620 68.868 0.116 0.000 0.868 133 T HN 0.144 nan 8.240 nan 0.000 0.444 134 F N 0.977 120.897 119.950 -0.049 0.000 2.259 134 F HA 0.242 4.774 4.527 0.008 0.000 0.298 134 F C 1.754 177.556 175.800 0.002 0.000 1.088 134 F CA 0.808 58.776 58.000 -0.053 0.000 1.358 134 F CB -0.315 38.661 39.000 -0.040 0.000 1.040 134 F HN 0.161 nan 8.300 nan 0.000 0.505 135 L N 0.122 121.296 121.223 -0.081 0.000 2.127 135 L HA -0.054 4.291 4.340 0.008 0.000 0.203 135 L C 2.824 179.660 176.870 -0.057 0.000 1.080 135 L CA 1.330 56.094 54.840 -0.127 0.000 0.768 135 L CB -1.087 40.998 42.059 0.043 0.000 0.924 135 L HN 0.081 nan 8.230 nan 0.000 0.444 136 K N 0.877 121.301 120.400 0.041 0.000 2.097 136 K HA -0.213 4.112 4.320 0.008 0.000 0.205 136 K C 2.031 178.685 176.600 0.089 0.000 1.050 136 K CA 1.764 58.148 56.287 0.162 0.000 0.938 136 K CB -0.570 32.125 32.500 0.324 0.000 0.718 136 K HN 0.155 nan 8.250 nan 0.000 0.442 137 K N -0.426 119.769 120.400 -0.341 0.000 2.001 137 K HA -0.183 4.142 4.320 0.008 0.000 0.214 137 K C 1.945 178.352 176.600 -0.322 0.000 1.050 137 K CA 2.078 57.848 56.287 -0.861 0.000 0.934 137 K CB -0.758 31.275 32.500 -0.778 0.000 0.718 137 K HN 0.452 nan 8.250 nan 0.000 0.443 138 Y N 0.062 120.170 120.300 -0.320 0.000 2.333 138 Y HA -0.086 4.470 4.550 0.009 0.000 0.290 138 Y C 1.939 177.709 175.900 -0.217 0.000 1.144 138 Y CA 1.144 59.065 58.100 -0.299 0.000 1.228 138 Y CB -0.261 37.902 38.460 -0.495 0.000 0.985 138 Y HN 0.147 nan 8.280 nan 0.000 0.542 139 L N -0.755 120.475 121.223 0.012 0.000 2.005 139 L HA -0.218 4.127 4.340 0.008 0.000 0.207 139 L C 2.364 179.279 176.870 0.076 0.000 1.072 139 L CA 1.887 56.733 54.840 0.011 0.000 0.744 139 L CB -1.389 40.694 42.059 0.039 0.000 0.895 139 L HN 0.390 nan 8.230 nan 0.000 0.433 140 Y N 0.133 120.485 120.300 0.087 0.000 2.114 140 Y HA -0.343 4.210 4.550 0.005 0.000 0.282 140 Y C 2.472 178.431 175.900 0.098 0.000 1.165 140 Y CA 2.228 60.426 58.100 0.164 0.000 1.148 140 Y CB -0.289 38.417 38.460 0.410 0.000 0.972 140 Y HN 0.359 nan 8.280 nan 0.000 0.504 141 E N 0.694 120.746 120.200 -0.246 0.000 2.051 141 E HA -0.167 4.188 4.350 0.008 0.000 0.192 141 E C 1.995 178.468 176.600 -0.212 0.000 0.991 141 E CA 2.077 58.240 56.400 -0.394 0.000 0.799 141 E CB -0.457 29.131 29.700 -0.188 0.000 0.748 141 E HN 0.677 nan 8.360 nan 0.000 0.449 142 I N 0.189 120.710 120.570 -0.082 0.000 2.315 142 I HA -0.228 3.947 4.170 0.008 0.000 0.248 142 I C 2.309 178.425 176.117 -0.001 0.000 1.117 142 I CA 0.913 62.202 61.300 -0.018 0.000 1.404 142 I CB -0.354 37.585 38.000 -0.103 0.000 1.071 142 I HN 0.141 nan 8.210 nan 0.000 0.419 143 A N 1.936 124.709 122.820 -0.078 0.000 1.892 143 A HA -0.268 4.057 4.320 0.008 0.000 0.218 143 A C 2.420 179.989 177.584 -0.024 0.000 1.188 143 A CA 2.333 54.339 52.037 -0.052 0.000 0.631 143 A CB -0.761 18.215 19.000 -0.040 0.000 0.822 143 A HN 0.550 nan 8.150 nan 0.000 0.447 144 R N -0.901 119.529 120.500 -0.117 0.000 2.148 144 R HA 0.017 4.362 4.340 0.008 0.000 0.223 144 R C 1.829 178.088 176.300 -0.069 0.000 1.088 144 R CA 1.222 57.260 56.100 -0.103 0.000 0.985 144 R CB -0.333 29.839 30.300 -0.213 0.000 0.880 144 R HN 0.455 nan 8.270 nan 0.000 0.451 145 R N -0.018 120.448 120.500 -0.056 0.000 2.275 145 R HA 0.052 4.397 4.340 0.008 0.000 0.199 145 R C -0.114 175.978 176.300 -0.346 0.000 0.989 145 R CA 0.594 56.606 56.100 -0.147 0.000 1.016 145 R CB 0.127 30.362 30.300 -0.108 0.000 0.918 145 R HN 0.384 nan 8.270 nan 0.000 0.473 146 H N -0.151 118.943 119.070 0.041 0.000 2.348 146 H HA 0.153 4.714 4.556 0.009 0.000 0.232 146 H C -1.878 173.520 175.328 0.117 0.000 1.419 146 H CA -1.739 54.387 56.048 0.130 0.000 1.416 146 H CB 1.167 31.072 29.762 0.238 0.000 1.510 146 H HN -0.020 nan 8.280 nan 0.000 0.507 147 P HA -0.125 nan 4.420 nan 0.000 0.231 147 P C 0.320 177.496 177.300 -0.206 0.000 1.168 147 P CA 0.996 64.028 63.100 -0.113 0.000 0.779 147 P CB 0.366 31.911 31.700 -0.257 0.000 0.844 148 Y N -1.734 118.634 120.300 0.113 0.000 2.485 148 Y HA 0.277 4.833 4.550 0.010 0.000 0.260 148 Y C 0.849 176.859 175.900 0.184 0.000 1.173 148 Y CA -0.705 57.458 58.100 0.105 0.000 1.252 148 Y CB -0.551 37.941 38.460 0.052 0.000 1.123 148 Y HN -0.160 nan 8.280 nan 0.000 0.524 149 F N 1.216 121.285 119.950 0.198 0.000 2.462 149 F HA 0.113 4.644 4.527 0.007 0.000 0.360 149 F C 0.313 176.213 175.800 0.166 0.000 1.134 149 F CA -1.259 56.852 58.000 0.185 0.000 1.148 149 F CB 0.020 39.103 39.000 0.139 0.000 1.147 149 F HN 0.016 nan 8.300 nan 0.000 0.550 150 Y N 6.015 126.561 120.300 0.411 0.000 2.954 150 Y HA -0.088 4.467 4.550 0.008 0.000 0.351 150 Y C 1.029 177.091 175.900 0.270 0.000 1.282 150 Y CA 0.230 58.494 58.100 0.273 0.000 1.614 150 Y CB 0.462 39.033 38.460 0.185 0.000 1.183 150 Y HN 0.757 nan 8.280 nan 0.000 0.566 151 A N 7.462 130.083 122.820 -0.332 0.000 1.877 151 A HA -0.119 4.206 4.320 0.008 0.000 0.216 151 A C -0.331 176.959 177.584 -0.490 0.000 1.186 151 A CA 1.611 53.442 52.037 -0.343 0.000 0.620 151 A CB -1.676 17.129 19.000 -0.325 0.000 0.822 151 A HN 0.699 nan 8.150 nan 0.000 0.443 152 P HA -0.173 nan 4.420 nan 0.000 0.216 152 P C 1.416 178.123 177.300 -0.988 0.000 1.150 152 P CA 1.532 64.124 63.100 -0.846 0.000 0.837 152 P CB -0.031 31.234 31.700 -0.725 0.000 0.786 153 E N -0.705 119.268 120.200 -0.377 0.000 2.110 153 E HA -0.192 4.163 4.350 0.008 0.000 0.193 153 E C 1.813 178.423 176.600 0.017 0.000 0.988 153 E CA 0.711 57.078 56.400 -0.055 0.000 0.804 153 E CB -0.484 29.556 29.700 0.568 0.000 0.745 153 E HN 0.008 nan 8.360 nan 0.000 0.458 154 L N 0.892 122.048 121.223 -0.113 0.000 2.046 154 L HA -0.140 4.205 4.340 0.008 0.000 0.208 154 L C 2.268 179.068 176.870 -0.117 0.000 1.077 154 L CA 1.241 55.924 54.840 -0.262 0.000 0.747 154 L CB -0.659 41.073 42.059 -0.546 0.000 0.896 154 L HN 0.280 nan 8.230 nan 0.000 0.432 155 L N -1.348 119.707 121.223 -0.280 0.000 2.079 155 L HA -0.193 4.152 4.340 0.008 0.000 0.210 155 L C 2.199 179.042 176.870 -0.045 0.000 1.081 155 L CA 1.809 56.524 54.840 -0.208 0.000 0.752 155 L CB -0.855 41.004 42.059 -0.333 0.000 0.896 155 L HN 0.178 nan 8.230 nan 0.000 0.433 156 F N -1.062 118.837 119.950 -0.085 0.000 2.186 156 F HA -0.119 4.414 4.527 0.010 0.000 0.299 156 F C 2.215 177.942 175.800 -0.122 0.000 1.090 156 F CA 0.816 58.717 58.000 -0.165 0.000 1.307 156 F CB -1.440 37.336 39.000 -0.373 0.000 1.019 156 F HN 0.030 nan 8.300 nan 0.000 0.489 157 F N 0.418 120.484 119.950 0.194 0.000 2.134 157 F HA -0.119 4.413 4.527 0.008 0.000 0.299 157 F C 2.535 178.525 175.800 0.316 0.000 1.097 157 F CA 1.077 59.191 58.000 0.189 0.000 1.264 157 F CB -1.267 37.845 39.000 0.186 0.000 1.001 157 F HN -0.044 nan 8.300 nan 0.000 0.479 158 A N -0.012 123.059 122.820 0.418 0.000 1.940 158 A HA -0.240 4.085 4.320 0.008 0.000 0.219 158 A C 2.209 179.971 177.584 0.297 0.000 1.176 158 A CA 1.878 54.109 52.037 0.324 0.000 0.631 158 A CB -0.646 18.437 19.000 0.139 0.000 0.814 158 A HN 0.369 nan 8.150 nan 0.000 0.446 159 K N -0.885 119.654 120.400 0.232 0.000 2.155 159 K HA -0.044 4.281 4.320 0.008 0.000 0.203 159 K C 2.233 178.929 176.600 0.159 0.000 1.052 159 K CA 1.145 57.543 56.287 0.185 0.000 0.948 159 K CB -0.118 32.476 32.500 0.157 0.000 0.728 159 K HN 0.386 nan 8.250 nan 0.000 0.448 160 R N -0.474 120.111 120.500 0.141 0.000 2.115 160 R HA -0.078 4.267 4.340 0.008 0.000 0.226 160 R C 1.887 178.202 176.300 0.025 0.000 1.100 160 R CA 1.172 57.301 56.100 0.049 0.000 0.980 160 R CB -0.156 30.140 30.300 -0.008 0.000 0.875 160 R HN 0.219 nan 8.270 nan 0.000 0.445 161 Y N 0.969 121.336 120.300 0.111 0.000 2.163 161 Y HA -0.226 4.330 4.550 0.009 0.000 0.288 161 Y C 2.479 178.484 175.900 0.174 0.000 1.136 161 Y CA 1.550 59.711 58.100 0.101 0.000 1.147 161 Y CB -0.134 38.415 38.460 0.149 0.000 0.987 161 Y HN -0.048 nan 8.280 nan 0.000 0.509 162 K N 0.310 120.929 120.400 0.365 0.000 2.032 162 K HA -0.234 4.091 4.320 0.008 0.000 0.209 162 K C 2.281 179.013 176.600 0.220 0.000 1.048 162 K CA 1.344 57.840 56.287 0.349 0.000 0.927 162 K CB -0.372 32.325 32.500 0.329 0.000 0.712 162 K HN 0.254 nan 8.250 nan 0.000 0.441 163 A N 1.045 123.951 122.820 0.143 0.000 1.892 163 A HA -0.178 4.147 4.320 0.008 0.000 0.218 163 A C 2.372 179.960 177.584 0.007 0.000 1.188 163 A CA 2.215 54.297 52.037 0.076 0.000 0.631 163 A CB -1.022 18.004 19.000 0.043 0.000 0.822 163 A HN 0.534 nan 8.150 nan 0.000 0.447 164 A N -1.457 121.321 122.820 -0.070 0.000 1.898 164 A HA 0.062 4.387 4.320 0.008 0.000 0.216 164 A C 1.962 179.383 177.584 -0.273 0.000 1.181 164 A CA 1.509 53.427 52.037 -0.198 0.000 0.620 164 A CB -0.701 18.107 19.000 -0.322 0.000 0.819 164 A HN 0.440 nan 8.150 nan 0.000 0.442 165 F N 0.887 120.688 119.950 -0.248 0.000 2.102 165 F HA -0.132 4.400 4.527 0.008 0.000 0.298 165 F C 2.802 178.293 175.800 -0.515 0.000 1.105 165 F CA 1.890 59.557 58.000 -0.555 0.000 1.239 165 F CB -1.140 37.193 39.000 -1.113 0.000 0.991 165 F HN 0.152 nan 8.300 nan 0.000 0.474 166 T N -0.609 113.888 114.554 -0.094 0.000 2.665 166 T HA -0.292 4.063 4.350 0.008 0.000 0.268 166 T C 1.843 176.625 174.700 0.138 0.000 1.035 166 T CA 1.840 64.052 62.100 0.187 0.000 1.151 166 T CB -0.410 68.612 68.868 0.257 0.000 0.862 166 T HN 0.358 nan 8.240 nan 0.000 0.438 167 E N -0.079 120.153 120.200 0.053 0.000 2.001 167 E HA -0.132 4.223 4.350 0.008 0.000 0.193 167 E C 2.200 178.820 176.600 0.033 0.000 0.994 167 E CA 1.437 57.861 56.400 0.040 0.000 0.815 167 E CB -0.166 29.534 29.700 0.000 0.000 0.770 167 E HN 0.483 nan 8.360 nan 0.000 0.453 168 c N 0.527 119.115 118.600 -0.020 0.000 2.472 168 c HA 0.009 4.584 4.570 0.008 0.000 0.278 168 c C 2.476 176.588 174.090 0.035 0.000 1.447 168 c CA -0.224 56.098 56.329 -0.013 0.000 1.773 168 c CB -1.100 41.369 42.510 -0.069 0.000 1.793 168 c HN 0.585 nan 8.230 nan 0.000 0.544 169 c N 0.391 119.032 118.600 0.067 0.000 2.539 169 c HA 0.014 4.589 4.570 0.008 0.000 0.271 169 c C 1.857 176.099 174.090 0.253 0.000 1.412 169 c CA 0.663 57.074 56.329 0.137 0.000 1.729 169 c CB -1.655 40.872 42.510 0.029 0.000 1.739 169 c HN 0.666 nan 8.230 nan 0.000 0.570 170 Q N -0.105 119.807 119.800 0.186 0.000 2.135 170 Q HA 0.429 4.774 4.340 0.008 0.000 0.231 170 Q C 0.121 176.176 176.000 0.092 0.000 0.817 170 Q CA -0.165 55.732 55.803 0.156 0.000 1.073 170 Q CB 0.844 29.675 28.738 0.155 0.000 1.176 170 Q HN 0.546 nan 8.270 nan 0.000 0.478 171 A N -0.204 122.661 122.820 0.075 0.000 2.350 171 A HA 0.821 5.146 4.320 0.008 0.000 0.318 171 A C 0.817 178.426 177.584 0.042 0.000 1.132 171 A CA -0.009 52.057 52.037 0.048 0.000 0.811 171 A CB 0.788 19.808 19.000 0.034 0.000 1.313 171 A HN 0.239 nan 8.150 nan 0.000 0.454 172 A N 0.248 123.087 122.820 0.031 0.000 1.842 172 A HA -0.094 4.231 4.320 0.008 0.000 0.217 172 A C 0.747 178.345 177.584 0.024 0.000 1.206 172 A CA 1.820 53.872 52.037 0.026 0.000 0.630 172 A CB -0.588 18.424 19.000 0.019 0.000 0.839 172 A HN 0.723 nan 8.150 nan 0.000 0.447 173 D N -0.224 120.187 120.400 0.018 0.000 2.422 173 D HA 0.300 4.945 4.640 0.008 0.000 0.227 173 D C 0.978 177.287 176.300 0.015 0.000 1.190 173 D CA -0.036 53.973 54.000 0.014 0.000 0.905 173 D CB 1.265 42.069 40.800 0.007 0.000 1.034 173 D HN 0.172 nan 8.370 nan 0.000 0.507 174 K N 1.438 121.851 120.400 0.023 0.000 2.062 174 K HA -0.016 4.309 4.320 0.008 0.000 0.205 174 K C 1.970 178.575 176.600 0.008 0.000 1.051 174 K CA 0.950 57.252 56.287 0.024 0.000 0.941 174 K CB -0.175 32.351 32.500 0.043 0.000 0.719 174 K HN 0.508 nan 8.250 nan 0.000 0.440 175 A N 1.184 124.011 122.820 0.012 0.000 1.840 175 A HA 0.154 4.479 4.320 0.008 0.000 0.214 175 A C 2.492 180.072 177.584 -0.006 0.000 1.198 175 A CA 1.621 53.661 52.037 0.006 0.000 0.608 175 A CB -1.102 17.906 19.000 0.014 0.000 0.839 175 A HN 0.458 nan 8.150 nan 0.000 0.443 176 A N -1.575 121.243 122.820 -0.004 0.000 2.186 176 A HA -0.134 4.191 4.320 0.008 0.000 0.219 176 A C 2.177 179.751 177.584 -0.018 0.000 1.159 176 A CA 1.697 53.729 52.037 -0.008 0.000 0.680 176 A CB -1.035 17.962 19.000 -0.004 0.000 0.787 176 A HN 0.729 nan 8.150 nan 0.000 0.467 177 c N -2.077 116.508 118.600 -0.025 0.000 2.543 177 c HA 0.292 4.867 4.570 0.008 0.000 0.289 177 c C 2.311 176.356 174.090 -0.075 0.000 1.368 177 c CA 0.874 57.179 56.329 -0.040 0.000 1.778 177 c CB -0.916 41.575 42.510 -0.033 0.000 2.155 177 c HN 0.568 nan 8.230 nan 0.000 0.529 178 L N 0.838 122.007 121.223 -0.090 0.000 2.049 178 L HA 0.164 4.509 4.340 0.008 0.000 0.203 178 L C 2.176 178.955 176.870 -0.151 0.000 1.074 178 L CA 1.821 56.562 54.840 -0.165 0.000 0.749 178 L CB -1.071 40.890 42.059 -0.163 0.000 0.907 178 L HN 0.195 nan 8.230 nan 0.000 0.439 179 L N 0.399 121.573 121.223 -0.082 0.000 1.963 179 L HA -0.196 4.149 4.340 0.008 0.000 0.220 179 L C -0.148 176.688 176.870 -0.056 0.000 1.076 179 L CA 2.554 57.363 54.840 -0.051 0.000 0.772 179 L CB -2.568 39.481 42.059 -0.017 0.000 0.892 179 L HN 0.193 nan 8.230 nan 0.000 0.435 180 P HA -0.199 nan 4.420 nan 0.000 0.217 180 P C 1.566 178.828 177.300 -0.064 0.000 1.148 180 P CA 1.613 64.690 63.100 -0.039 0.000 0.834 180 P CB 0.031 31.714 31.700 -0.030 0.000 0.783 181 K N -0.928 119.408 120.400 -0.107 0.000 2.044 181 K HA -0.001 4.324 4.320 0.008 0.000 0.204 181 K C 2.097 178.585 176.600 -0.186 0.000 1.049 181 K CA 0.965 57.162 56.287 -0.150 0.000 0.945 181 K CB -0.660 31.722 32.500 -0.197 0.000 0.724 181 K HN 0.117 nan 8.250 nan 0.000 0.440 182 L N 1.400 122.509 121.223 -0.190 0.000 2.012 182 L HA -0.270 4.075 4.340 0.008 0.000 0.210 182 L C 1.935 178.765 176.870 -0.067 0.000 1.073 182 L CA 1.256 56.018 54.840 -0.130 0.000 0.748 182 L CB -0.687 41.326 42.059 -0.078 0.000 0.891 182 L HN 0.231 nan 8.230 nan 0.000 0.431 183 D N 0.060 120.432 120.400 -0.047 0.000 2.103 183 D HA -0.246 4.399 4.640 0.008 0.000 0.190 183 D C 2.084 178.373 176.300 -0.018 0.000 0.997 183 D CA 1.486 55.476 54.000 -0.017 0.000 0.833 183 D CB -0.149 40.648 40.800 -0.004 0.000 0.961 183 D HN 0.262 nan 8.370 nan 0.000 0.447 184 E N -0.449 119.735 120.200 -0.028 0.000 2.160 184 E HA -0.135 4.220 4.350 0.008 0.000 0.195 184 E C 1.952 178.544 176.600 -0.013 0.000 0.991 184 E CA 0.420 56.817 56.400 -0.006 0.000 0.810 184 E CB -0.050 29.645 29.700 -0.008 0.000 0.742 184 E HN 0.044 nan 8.360 nan 0.000 0.466 185 L N 0.385 121.554 121.223 -0.090 0.000 2.023 185 L HA -0.054 4.291 4.340 0.008 0.000 0.205 185 L C 2.374 179.173 176.870 -0.118 0.000 1.073 185 L CA 1.691 56.446 54.840 -0.141 0.000 0.745 185 L CB -0.960 40.799 42.059 -0.499 0.000 0.900 185 L HN 0.089 nan 8.230 nan 0.000 0.435 186 R N -0.127 120.340 120.500 -0.055 0.000 2.133 186 R HA -0.247 4.098 4.340 0.008 0.000 0.245 186 R C 1.876 178.147 176.300 -0.048 0.000 1.137 186 R CA 2.331 58.411 56.100 -0.034 0.000 0.947 186 R CB -0.343 29.961 30.300 0.006 0.000 0.865 186 R HN 0.346 nan 8.270 nan 0.000 0.437 187 D N -0.039 120.353 120.400 -0.013 0.000 2.123 187 D HA -0.152 4.493 4.640 0.008 0.000 0.196 187 D C 1.843 178.151 176.300 0.012 0.000 0.992 187 D CA 1.480 55.487 54.000 0.013 0.000 0.833 187 D CB -0.181 40.646 40.800 0.044 0.000 0.954 187 D HN 0.471 nan 8.370 nan 0.000 0.455 188 E N 0.137 120.352 120.200 0.026 0.000 2.028 188 E HA -0.066 4.289 4.350 0.008 0.000 0.191 188 E C 2.201 178.797 176.600 -0.007 0.000 0.988 188 E CA 0.956 57.410 56.400 0.091 0.000 0.799 188 E CB -0.290 29.582 29.700 0.286 0.000 0.755 188 E HN 0.270 nan 8.360 nan 0.000 0.447 189 G N 1.938 110.546 108.800 -0.320 0.000 2.628 189 G HA2 -0.351 3.614 3.960 0.008 0.000 0.217 189 G HA3 -0.351 3.614 3.960 0.008 0.000 0.217 189 G C 1.408 176.254 174.900 -0.090 0.000 1.240 189 G CA 1.215 46.085 45.100 -0.383 0.000 0.792 189 G HN 0.130 nan 8.290 nan 0.000 0.593 190 K N 0.538 120.883 120.400 -0.092 0.000 2.089 190 K HA -0.118 4.207 4.320 0.008 0.000 0.210 190 K C 2.921 179.509 176.600 -0.020 0.000 1.048 190 K CA 1.298 57.566 56.287 -0.032 0.000 0.926 190 K CB -0.281 32.223 32.500 0.007 0.000 0.714 190 K HN 0.314 nan 8.250 nan 0.000 0.448 191 A N 0.437 123.241 122.820 -0.027 0.000 1.929 191 A HA -0.112 4.213 4.320 0.008 0.000 0.216 191 A C 2.189 179.738 177.584 -0.058 0.000 1.176 191 A CA 1.592 53.605 52.037 -0.040 0.000 0.628 191 A CB -0.477 18.493 19.000 -0.049 0.000 0.816 191 A HN 0.242 nan 8.150 nan 0.000 0.444 192 S N -0.341 115.338 115.700 -0.034 0.000 2.359 192 S HA -0.182 4.293 4.470 0.008 0.000 0.224 192 S C 2.407 176.879 174.600 -0.213 0.000 1.035 192 S CA 2.108 60.278 58.200 -0.050 0.000 1.018 192 S CB -0.440 62.817 63.200 0.096 0.000 0.876 192 S HN 0.700 nan 8.310 nan 0.000 0.448 193 S N 0.886 116.411 115.700 -0.291 0.000 2.348 193 S HA -0.044 4.431 4.470 0.008 0.000 0.221 193 S C 2.117 176.653 174.600 -0.107 0.000 1.033 193 S CA 1.572 59.601 58.200 -0.285 0.000 1.010 193 S CB -0.860 62.292 63.200 -0.079 0.000 0.891 193 S HN 0.659 nan 8.310 nan 0.000 0.442 194 A N 1.071 123.859 122.820 -0.054 0.000 1.940 194 A HA -0.128 4.197 4.320 0.008 0.000 0.219 194 A C 2.197 179.738 177.584 -0.071 0.000 1.176 194 A CA 1.976 53.990 52.037 -0.038 0.000 0.631 194 A CB -0.714 18.270 19.000 -0.026 0.000 0.814 194 A HN 0.654 nan 8.150 nan 0.000 0.446 195 K N -0.856 119.490 120.400 -0.090 0.000 2.097 195 K HA -0.137 4.188 4.320 0.008 0.000 0.205 195 K C 2.305 178.837 176.600 -0.114 0.000 1.050 195 K CA 1.358 57.581 56.287 -0.106 0.000 0.938 195 K CB -0.155 32.289 32.500 -0.093 0.000 0.718 195 K HN 0.625 nan 8.250 nan 0.000 0.442 196 Q N -0.098 119.640 119.800 -0.104 0.000 2.030 196 Q HA -0.170 4.175 4.340 0.008 0.000 0.204 196 Q C 2.079 178.023 176.000 -0.093 0.000 0.986 196 Q CA 1.465 57.219 55.803 -0.082 0.000 0.843 196 Q CB 0.072 28.754 28.738 -0.093 0.000 0.904 196 Q HN 0.124 nan 8.270 nan 0.000 0.420 197 R N 0.187 120.632 120.500 -0.091 0.000 2.081 197 R HA -0.125 4.220 4.340 0.008 0.000 0.235 197 R C 2.206 178.444 176.300 -0.104 0.000 1.131 197 R CA 0.786 56.826 56.100 -0.100 0.000 0.960 197 R CB -1.168 29.092 30.300 -0.067 0.000 0.856 197 R HN 0.230 nan 8.270 nan 0.000 0.436 198 L N 1.752 122.915 121.223 -0.101 0.000 1.971 198 L HA -0.217 4.128 4.340 0.008 0.000 0.215 198 L C 2.044 178.834 176.870 -0.134 0.000 1.072 198 L CA 1.956 56.731 54.840 -0.107 0.000 0.758 198 L CB -0.598 41.385 42.059 -0.125 0.000 0.889 198 L HN 0.112 nan 8.230 nan 0.000 0.433 199 K N -1.612 118.678 120.400 -0.184 0.000 2.032 199 K HA -0.203 4.122 4.320 0.008 0.000 0.209 199 K C 2.124 178.651 176.600 -0.122 0.000 1.048 199 K CA 1.782 57.945 56.287 -0.207 0.000 0.927 199 K CB -0.614 31.716 32.500 -0.284 0.000 0.712 199 K HN 0.426 nan 8.250 nan 0.000 0.441 200 c N 0.560 119.084 118.600 -0.127 0.000 2.429 200 c HA -0.111 4.464 4.570 0.008 0.000 0.277 200 c C 2.955 176.972 174.090 -0.122 0.000 1.262 200 c CA 0.910 57.155 56.329 -0.140 0.000 1.733 200 c CB -0.966 41.439 42.510 -0.175 0.000 2.010 200 c HN 0.570 nan 8.230 nan 0.000 0.483 201 A N 0.050 122.809 122.820 -0.102 0.000 1.855 201 A HA -0.159 4.166 4.320 0.008 0.000 0.215 201 A C 2.327 179.896 177.584 -0.025 0.000 1.191 201 A CA 2.125 54.116 52.037 -0.076 0.000 0.613 201 A CB -1.221 17.742 19.000 -0.061 0.000 0.829 201 A HN 0.528 nan 8.150 nan 0.000 0.442 202 S N -0.303 115.413 115.700 0.026 0.000 2.380 202 S HA -0.223 4.252 4.470 0.008 0.000 0.229 202 S C 1.992 176.695 174.600 0.172 0.000 1.043 202 S CA 1.756 60.060 58.200 0.173 0.000 1.038 202 S CB -0.628 62.619 63.200 0.078 0.000 0.872 202 S HN 0.586 nan 8.310 nan 0.000 0.456 203 L N 0.709 121.961 121.223 0.049 0.000 2.261 203 L HA -0.129 4.216 4.340 0.008 0.000 0.216 203 L C 2.434 179.287 176.870 -0.028 0.000 1.114 203 L CA 1.622 56.468 54.840 0.011 0.000 0.777 203 L CB -0.314 41.671 42.059 -0.123 0.000 0.910 203 L HN 0.465 nan 8.230 nan 0.000 0.440 204 Q N -0.721 119.043 119.800 -0.059 0.000 2.123 204 Q HA -0.171 4.174 4.340 0.008 0.000 0.196 204 Q C 2.105 178.025 176.000 -0.134 0.000 0.958 204 Q CA 1.146 56.891 55.803 -0.096 0.000 0.841 204 Q CB -0.066 28.606 28.738 -0.111 0.000 0.915 204 Q HN 0.408 nan 8.270 nan 0.000 0.455 205 K N 0.010 120.293 120.400 -0.194 0.000 2.155 205 K HA -0.052 4.273 4.320 0.008 0.000 0.203 205 K C 0.387 176.550 176.600 -0.728 0.000 1.052 205 K CA 0.973 56.955 56.287 -0.507 0.000 0.948 205 K CB 0.311 32.403 32.500 -0.680 0.000 0.728 205 K HN 0.095 nan 8.250 nan 0.000 0.448 206 F N -0.323 119.615 119.950 -0.019 0.000 2.772 206 F HA 0.313 4.845 4.527 0.009 0.000 0.316 206 F C 0.744 176.552 175.800 0.012 0.000 1.114 206 F CA -0.115 57.885 58.000 -0.000 0.000 1.191 206 F CB 0.840 39.843 39.000 0.006 0.000 1.065 206 F HN 0.084 nan 8.300 nan 0.000 0.534 207 G N 1.041 109.903 108.800 0.103 0.000 2.740 207 G HA2 -0.307 3.658 3.960 0.008 0.000 0.250 207 G HA3 -0.307 3.658 3.960 0.008 0.000 0.250 207 G C 0.883 175.848 174.900 0.108 0.000 1.358 207 G CA 0.287 45.427 45.100 0.067 0.000 0.897 207 G HN 0.342 nan 8.290 nan 0.000 0.567 208 E N -0.348 119.896 120.200 0.074 0.000 2.085 208 E HA -0.207 4.148 4.350 0.008 0.000 0.194 208 E C 2.603 179.321 176.600 0.197 0.000 0.994 208 E CA 1.273 57.736 56.400 0.106 0.000 0.801 208 E CB -0.062 29.675 29.700 0.061 0.000 0.743 208 E HN 0.504 nan 8.360 nan 0.000 0.453 209 R N 0.675 121.269 120.500 0.157 0.000 2.080 209 R HA -0.187 4.158 4.340 0.008 0.000 0.236 209 R C 2.271 178.674 176.300 0.171 0.000 1.137 209 R CA 1.578 57.772 56.100 0.156 0.000 0.943 209 R CB -0.257 30.118 30.300 0.124 0.000 0.846 209 R HN 0.130 nan 8.270 nan 0.000 0.431 210 A N 0.276 123.195 122.820 0.166 0.000 1.933 210 A HA -0.189 4.136 4.320 0.008 0.000 0.218 210 A C 2.043 179.721 177.584 0.158 0.000 1.175 210 A CA 1.355 53.462 52.037 0.117 0.000 0.628 210 A CB -0.809 18.217 19.000 0.045 0.000 0.814 210 A HN 0.583 nan 8.150 nan 0.000 0.444 211 F N 0.592 120.581 119.950 0.066 0.000 2.134 211 F HA -0.160 4.373 4.527 0.009 0.000 0.299 211 F C 2.161 178.075 175.800 0.191 0.000 1.097 211 F CA 2.169 60.213 58.000 0.073 0.000 1.264 211 F CB -0.095 38.910 39.000 0.008 0.000 1.001 211 F HN 0.109 nan 8.300 nan 0.000 0.479 212 K N 0.323 120.965 120.400 0.402 0.000 2.057 212 K HA -0.141 4.184 4.320 0.008 0.000 0.207 212 K C 2.336 179.026 176.600 0.150 0.000 1.049 212 K CA 1.177 57.641 56.287 0.295 0.000 0.931 212 K CB -0.584 32.070 32.500 0.257 0.000 0.714 212 K HN 0.361 nan 8.250 nan 0.000 0.440 213 A N 0.888 123.793 122.820 0.142 0.000 1.917 213 A HA -0.233 4.092 4.320 0.008 0.000 0.219 213 A C 1.945 179.559 177.584 0.051 0.000 1.182 213 A CA 1.703 53.801 52.037 0.102 0.000 0.633 213 A CB -1.028 18.029 19.000 0.095 0.000 0.819 213 A HN 0.632 nan 8.150 nan 0.000 0.448 214 W N 0.458 121.655 121.300 -0.171 0.000 2.333 214 W HA -0.146 4.520 4.660 0.009 0.000 0.316 214 W C 2.496 178.859 176.519 -0.259 0.000 1.215 214 W CA 2.564 59.757 57.345 -0.252 0.000 1.278 214 W CB -0.365 28.858 29.460 -0.395 0.000 1.154 214 W HN 0.343 nan 8.180 nan 0.000 0.486 215 A N -0.237 122.464 122.820 -0.198 0.000 1.930 215 A HA -0.142 4.183 4.320 0.008 0.000 0.217 215 A C 2.025 179.449 177.584 -0.267 0.000 1.175 215 A CA 2.077 53.891 52.037 -0.372 0.000 0.627 215 A CB -1.230 17.742 19.000 -0.046 0.000 0.815 215 A HN 0.216 nan 8.150 nan 0.000 0.443 216 V N -0.013 119.841 119.914 -0.101 0.000 2.252 216 V HA -0.326 3.799 4.120 0.008 0.000 0.249 216 V C 3.096 179.143 176.094 -0.079 0.000 1.056 216 V CA 2.196 64.489 62.300 -0.012 0.000 1.022 216 V CB -1.304 30.581 31.823 0.102 0.000 0.641 216 V HN 0.635 nan 8.190 nan 0.000 0.445 217 A N -0.058 122.664 122.820 -0.165 0.000 1.892 217 A HA -0.316 4.009 4.320 0.008 0.000 0.218 217 A C 2.296 179.690 177.584 -0.315 0.000 1.188 217 A CA 2.544 54.452 52.037 -0.214 0.000 0.631 217 A CB -0.594 18.255 19.000 -0.253 0.000 0.822 217 A HN 0.482 nan 8.150 nan 0.000 0.447 218 R N -0.280 119.896 120.500 -0.540 0.000 2.066 218 R HA 0.028 4.373 4.340 0.008 0.000 0.232 218 R C 1.951 178.001 176.300 -0.418 0.000 1.131 218 R CA 1.655 57.399 56.100 -0.595 0.000 0.955 218 R CB -0.737 28.946 30.300 -1.027 0.000 0.851 218 R HN 0.501 nan 8.270 nan 0.000 0.432 219 L N -0.124 120.906 121.223 -0.321 0.000 2.141 219 L HA -0.092 4.253 4.340 0.008 0.000 0.209 219 L C 2.268 179.058 176.870 -0.133 0.000 1.094 219 L CA 1.341 56.048 54.840 -0.222 0.000 0.763 219 L CB -0.314 41.764 42.059 0.033 0.000 0.908 219 L HN 0.182 nan 8.230 nan 0.000 0.437 220 S N -0.519 115.153 115.700 -0.046 0.000 2.368 220 S HA -0.235 4.240 4.470 0.008 0.000 0.225 220 S C 1.941 176.470 174.600 -0.118 0.000 1.030 220 S CA 1.245 59.451 58.200 0.009 0.000 0.999 220 S CB -0.247 62.975 63.200 0.036 0.000 0.844 220 S HN 0.469 nan 8.310 nan 0.000 0.459 221 Q N 0.422 120.109 119.800 -0.188 0.000 2.084 221 Q HA -0.109 4.236 4.340 0.008 0.000 0.202 221 Q C 2.418 178.280 176.000 -0.230 0.000 0.978 221 Q CA 1.291 56.975 55.803 -0.199 0.000 0.844 221 Q CB -0.158 28.458 28.738 -0.203 0.000 0.898 221 Q HN 0.451 nan 8.270 nan 0.000 0.426 222 R N -0.156 120.125 120.500 -0.365 0.000 2.093 222 R HA -0.043 4.302 4.340 0.008 0.000 0.224 222 R C 0.010 176.019 176.300 -0.485 0.000 1.101 222 R CA 0.762 56.540 56.100 -0.537 0.000 0.979 222 R CB 0.331 30.121 30.300 -0.851 0.000 0.877 222 R HN 0.041 nan 8.270 nan 0.000 0.441 223 F N 1.615 121.546 119.950 -0.032 0.000 2.532 223 F HA 0.412 4.944 4.527 0.008 0.000 0.313 223 F C -1.819 173.980 175.800 -0.000 0.000 1.301 223 F CA -3.156 54.839 58.000 -0.009 0.000 1.154 223 F CB 1.503 40.512 39.000 0.014 0.000 1.335 223 F HN -0.008 nan 8.300 nan 0.000 0.542 224 P HA -0.174 nan 4.420 nan 0.000 0.223 224 P C 0.931 178.261 177.300 0.050 0.000 1.144 224 P CA 1.333 64.439 63.100 0.009 0.000 0.783 224 P CB 0.285 31.944 31.700 -0.068 0.000 0.771 225 K N -0.522 119.932 120.400 0.090 0.000 2.365 225 K HA 0.190 4.515 4.320 0.008 0.000 0.197 225 K C 1.189 177.861 176.600 0.121 0.000 1.042 225 K CA -0.056 56.280 56.287 0.082 0.000 0.987 225 K CB -0.014 32.518 32.500 0.054 0.000 0.779 225 K HN 0.070 nan 8.250 nan 0.000 0.484 226 A N 2.280 125.200 122.820 0.167 0.000 2.445 226 A HA 0.038 4.363 4.320 0.008 0.000 0.242 226 A C 0.174 177.905 177.584 0.245 0.000 1.075 226 A CA -0.163 51.969 52.037 0.158 0.000 0.777 226 A CB 0.304 19.402 19.000 0.162 0.000 1.013 226 A HN 0.054 nan 8.150 nan 0.000 0.493 227 E N 0.769 121.057 120.200 0.146 0.000 2.345 227 E HA 0.132 4.487 4.350 0.008 0.000 0.259 227 E C 0.703 177.257 176.600 -0.075 0.000 1.117 227 E CA -0.394 56.087 56.400 0.135 0.000 0.913 227 E CB 0.404 30.152 29.700 0.081 0.000 1.057 227 E HN 0.654 nan 8.360 nan 0.000 0.432 228 F N 1.725 121.356 119.950 -0.531 0.000 2.087 228 F HA -0.319 4.213 4.527 0.009 0.000 0.299 228 F C 2.029 177.641 175.800 -0.314 0.000 1.100 228 F CA 2.295 59.800 58.000 -0.825 0.000 1.226 228 F CB 0.047 38.635 39.000 -0.687 0.000 0.983 228 F HN 0.565 nan 8.300 nan 0.000 0.479 229 A N -0.239 122.461 122.820 -0.201 0.000 1.972 229 A HA -0.194 4.131 4.320 0.008 0.000 0.219 229 A C 2.003 179.477 177.584 -0.182 0.000 1.169 229 A CA 1.809 53.730 52.037 -0.193 0.000 0.635 229 A CB -0.782 18.198 19.000 -0.034 0.000 0.810 229 A HN 0.582 nan 8.150 nan 0.000 0.446 230 E N -0.477 119.655 120.200 -0.113 0.000 2.031 230 E HA -0.128 4.227 4.350 0.008 0.000 0.193 230 E C 1.999 178.549 176.600 -0.083 0.000 0.994 230 E CA 1.381 57.751 56.400 -0.049 0.000 0.800 230 E CB -0.277 29.417 29.700 -0.011 0.000 0.752 230 E HN 0.370 nan 8.360 nan 0.000 0.447 231 V N 0.748 120.579 119.914 -0.138 0.000 2.295 231 V HA -0.259 3.866 4.120 0.008 0.000 0.246 231 V C 2.414 178.380 176.094 -0.213 0.000 1.049 231 V CA 1.894 64.140 62.300 -0.090 0.000 1.024 231 V CB -0.457 31.352 31.823 -0.023 0.000 0.648 231 V HN 0.271 nan 8.190 nan 0.000 0.447 232 S N -0.819 114.575 115.700 -0.510 0.000 2.383 232 S HA -0.264 4.211 4.470 0.008 0.000 0.229 232 S C 2.192 176.667 174.600 -0.208 0.000 1.030 232 S CA 1.822 59.740 58.200 -0.469 0.000 1.002 232 S CB -0.269 62.485 63.200 -0.743 0.000 0.829 232 S HN 0.469 nan 8.310 nan 0.000 0.467 233 K N 1.020 121.317 120.400 -0.172 0.000 2.001 233 K HA 0.006 4.331 4.320 0.008 0.000 0.208 233 K C 2.187 178.739 176.600 -0.079 0.000 1.048 233 K CA 1.415 57.633 56.287 -0.115 0.000 0.932 233 K CB -0.786 31.655 32.500 -0.098 0.000 0.715 233 K HN 0.459 nan 8.250 nan 0.000 0.437 234 L N 0.994 122.202 121.223 -0.026 0.000 2.051 234 L HA -0.238 4.107 4.340 0.008 0.000 0.214 234 L C 2.538 179.452 176.870 0.073 0.000 1.076 234 L CA 1.179 56.046 54.840 0.044 0.000 0.758 234 L CB -0.723 41.406 42.059 0.116 0.000 0.890 234 L HN -0.038 nan 8.230 nan 0.000 0.433 235 V N -0.523 119.422 119.914 0.053 0.000 2.332 235 V HA -0.306 3.819 4.120 0.008 0.000 0.248 235 V C 2.558 178.732 176.094 0.133 0.000 1.055 235 V CA 2.452 64.818 62.300 0.111 0.000 1.038 235 V CB -0.905 30.957 31.823 0.065 0.000 0.651 235 V HN 0.497 nan 8.190 nan 0.000 0.450 236 T N -0.501 114.084 114.554 0.052 0.000 2.708 236 T HA -0.195 4.160 4.350 0.008 0.000 0.266 236 T C 1.693 176.417 174.700 0.039 0.000 1.037 236 T CA 1.749 63.873 62.100 0.040 0.000 1.146 236 T CB -0.384 68.478 68.868 -0.010 0.000 0.865 236 T HN 0.448 nan 8.240 nan 0.000 0.435 237 D N 0.676 121.083 120.400 0.011 0.000 2.117 237 D HA -0.004 4.641 4.640 0.008 0.000 0.198 237 D C 1.989 178.322 176.300 0.055 0.000 0.982 237 D CA 0.479 54.476 54.000 -0.004 0.000 0.828 237 D CB -0.407 40.356 40.800 -0.062 0.000 0.967 237 D HN 0.149 nan 8.370 nan 0.000 0.464 238 L N 0.583 121.887 121.223 0.135 0.000 2.093 238 L HA -0.107 4.238 4.340 0.008 0.000 0.208 238 L C 2.165 179.207 176.870 0.287 0.000 1.085 238 L CA 1.515 56.499 54.840 0.241 0.000 0.755 238 L CB -0.701 41.573 42.059 0.359 0.000 0.904 238 L HN -0.045 nan 8.230 nan 0.000 0.435 239 T N -0.711 113.991 114.554 0.247 0.000 2.788 239 T HA -0.245 4.110 4.350 0.008 0.000 0.268 239 T C 1.882 176.520 174.700 -0.104 0.000 1.044 239 T CA 1.691 63.784 62.100 -0.013 0.000 1.139 239 T CB -0.154 68.744 68.868 0.050 0.000 0.867 239 T HN 0.304 nan 8.240 nan 0.000 0.454 240 K N 0.662 121.048 120.400 -0.023 0.000 1.991 240 K HA -0.107 4.218 4.320 0.008 0.000 0.212 240 K C 2.241 178.814 176.600 -0.045 0.000 1.049 240 K CA 1.275 57.542 56.287 -0.033 0.000 0.932 240 K CB -0.461 32.031 32.500 -0.013 0.000 0.717 240 K HN 0.092 nan 8.250 nan 0.000 0.441 241 V N 1.303 121.190 119.914 -0.045 0.000 2.252 241 V HA -0.306 3.819 4.120 0.008 0.000 0.249 241 V C 2.385 178.377 176.094 -0.170 0.000 1.056 241 V CA 2.055 64.290 62.300 -0.108 0.000 1.022 241 V CB -0.679 31.054 31.823 -0.149 0.000 0.641 241 V HN 0.467 nan 8.190 nan 0.000 0.445 242 H N -0.272 118.740 119.070 -0.098 0.000 2.423 242 H HA -0.103 4.458 4.556 0.008 0.000 0.297 242 H C 2.471 177.662 175.328 -0.229 0.000 1.075 242 H CA 1.941 57.892 56.048 -0.162 0.000 1.342 242 H CB -0.386 29.240 29.762 -0.226 0.000 1.395 242 H HN 0.433 nan 8.280 nan 0.000 0.530 243 T N 0.361 114.825 114.554 -0.149 0.000 2.746 243 T HA -0.155 4.200 4.350 0.008 0.000 0.267 243 T C 2.374 176.971 174.700 -0.171 0.000 1.039 243 T CA 1.902 63.882 62.100 -0.199 0.000 1.142 243 T CB -0.192 68.573 68.868 -0.171 0.000 0.866 243 T HN 0.699 nan 8.240 nan 0.000 0.444 244 E N 0.301 120.484 120.200 -0.029 0.000 2.046 244 E HA -0.122 4.233 4.350 0.008 0.000 0.190 244 E C 2.351 179.011 176.600 0.100 0.000 0.982 244 E CA 1.359 57.840 56.400 0.135 0.000 0.800 244 E CB -1.379 28.386 29.700 0.109 0.000 0.756 244 E HN 0.691 nan 8.360 nan 0.000 0.449 245 c N -0.026 118.579 118.600 0.008 0.000 2.409 245 c HA -0.090 4.485 4.570 0.008 0.000 0.284 245 c C 2.755 176.867 174.090 0.037 0.000 1.354 245 c CA 0.696 57.036 56.329 0.018 0.000 1.787 245 c CB -1.342 41.114 42.510 -0.090 0.000 1.900 245 c HN 0.785 nan 8.230 nan 0.000 0.520 246 c N -0.734 117.835 118.600 -0.051 0.000 2.481 246 c HA -0.009 4.566 4.570 0.008 0.000 0.275 246 c C 2.319 176.333 174.090 -0.126 0.000 1.419 246 c CA 0.484 56.740 56.329 -0.122 0.000 1.773 246 c CB -1.736 40.655 42.510 -0.198 0.000 1.862 246 c HN 0.696 nan 8.230 nan 0.000 0.530 247 H N 0.130 119.208 119.070 0.013 0.000 2.293 247 H HA 0.079 4.640 4.556 0.009 0.000 0.300 247 H C 2.122 177.546 175.328 0.160 0.000 1.082 247 H CA 1.951 58.029 56.048 0.050 0.000 1.308 247 H CB -0.019 29.769 29.762 0.042 0.000 1.375 247 H HN 0.513 nan 8.280 nan 0.000 0.495 248 G N -0.278 108.713 108.800 0.318 0.000 2.370 248 G HA2 -0.207 3.758 3.960 0.008 0.000 0.174 248 G HA3 -0.207 3.758 3.960 0.008 0.000 0.174 248 G C -0.651 174.362 174.900 0.188 0.000 1.002 248 G CA -0.000 45.311 45.100 0.351 0.000 0.730 248 G HN 0.447 nan 8.290 nan 0.000 0.497 249 D N 0.753 121.268 120.400 0.191 0.000 2.317 249 D HA 0.522 5.167 4.640 0.008 0.000 0.234 249 D C 1.703 178.099 176.300 0.161 0.000 1.112 249 D CA -0.568 53.531 54.000 0.166 0.000 0.840 249 D CB 1.024 41.916 40.800 0.154 0.000 1.078 249 D HN 0.044 nan 8.370 nan 0.000 0.486 250 L N 4.565 125.867 121.223 0.132 0.000 2.011 250 L HA -0.259 4.086 4.340 0.008 0.000 0.225 250 L C 1.585 178.531 176.870 0.126 0.000 1.084 250 L CA 1.951 56.861 54.840 0.116 0.000 0.791 250 L CB -0.523 41.514 42.059 -0.037 0.000 0.898 250 L HN 0.700 nan 8.230 nan 0.000 0.440 251 L N -0.982 120.286 121.223 0.075 0.000 1.994 251 L HA -0.190 4.155 4.340 0.008 0.000 0.208 251 L C 3.028 179.979 176.870 0.135 0.000 1.071 251 L CA 1.813 56.706 54.840 0.090 0.000 0.745 251 L CB -1.345 40.767 42.059 0.089 0.000 0.892 251 L HN 0.483 nan 8.230 nan 0.000 0.431 252 E N -0.664 119.623 120.200 0.146 0.000 2.085 252 E HA -0.319 4.036 4.350 0.008 0.000 0.194 252 E C 2.229 178.890 176.600 0.100 0.000 0.994 252 E CA 1.722 58.190 56.400 0.113 0.000 0.801 252 E CB -1.519 28.233 29.700 0.086 0.000 0.743 252 E HN 0.606 nan 8.360 nan 0.000 0.453 253 c N -0.027 118.645 118.600 0.121 0.000 2.453 253 c HA 0.306 4.881 4.570 0.008 0.000 0.277 253 c C 3.112 177.263 174.090 0.102 0.000 1.262 253 c CA 1.799 58.183 56.329 0.090 0.000 1.718 253 c CB -0.918 41.672 42.510 0.134 0.000 2.031 253 c HN 0.712 nan 8.230 nan 0.000 0.480 254 A N 0.300 123.242 122.820 0.202 0.000 1.873 254 A HA -0.113 4.212 4.320 0.008 0.000 0.215 254 A C 1.863 179.534 177.584 0.144 0.000 1.186 254 A CA 2.103 54.281 52.037 0.235 0.000 0.616 254 A CB -0.820 18.319 19.000 0.230 0.000 0.823 254 A HN 0.607 nan 8.150 nan 0.000 0.442 255 D N 0.443 120.913 120.400 0.115 0.000 2.149 255 D HA -0.133 4.512 4.640 0.008 0.000 0.198 255 D C 1.282 177.627 176.300 0.075 0.000 0.990 255 D CA 1.439 55.496 54.000 0.094 0.000 0.839 255 D CB -0.323 40.528 40.800 0.085 0.000 0.948 255 D HN 0.407 nan 8.370 nan 0.000 0.460 256 D N -0.032 120.403 120.400 0.058 0.000 2.149 256 D HA -0.043 4.602 4.640 0.008 0.000 0.201 256 D C 2.171 178.488 176.300 0.028 0.000 0.972 256 D CA 0.497 54.516 54.000 0.032 0.000 0.835 256 D CB -0.050 40.755 40.800 0.008 0.000 0.966 256 D HN 0.198 nan 8.370 nan 0.000 0.476 257 R N 0.675 121.191 120.500 0.027 0.000 2.066 257 R HA 0.017 4.362 4.340 0.008 0.000 0.232 257 R C 2.298 178.646 176.300 0.080 0.000 1.131 257 R CA 1.210 57.326 56.100 0.027 0.000 0.955 257 R CB -0.224 30.075 30.300 -0.001 0.000 0.851 257 R HN 0.072 nan 8.270 nan 0.000 0.432 258 A N 1.298 124.179 122.820 0.103 0.000 1.933 258 A HA -0.178 4.147 4.320 0.008 0.000 0.218 258 A C 1.456 179.102 177.584 0.102 0.000 1.175 258 A CA 1.702 53.808 52.037 0.115 0.000 0.628 258 A CB -0.308 18.768 19.000 0.126 0.000 0.814 258 A HN 0.165 nan 8.150 nan 0.000 0.444 259 D N -0.387 120.067 120.400 0.090 0.000 2.084 259 D HA -0.121 4.524 4.640 0.008 0.000 0.196 259 D C 1.862 178.228 176.300 0.110 0.000 0.985 259 D CA 1.229 55.283 54.000 0.089 0.000 0.826 259 D CB -0.531 40.307 40.800 0.064 0.000 0.978 259 D HN 0.299 nan 8.370 nan 0.000 0.456 260 L N 1.041 122.316 121.223 0.088 0.000 2.043 260 L HA -0.153 4.192 4.340 0.008 0.000 0.212 260 L C 2.077 179.037 176.870 0.150 0.000 1.075 260 L CA 1.940 56.844 54.840 0.108 0.000 0.752 260 L CB -0.888 41.215 42.059 0.073 0.000 0.891 260 L HN -0.000 nan 8.230 nan 0.000 0.432 261 A N -0.591 122.301 122.820 0.119 0.000 1.933 261 A HA -0.178 4.147 4.320 0.008 0.000 0.218 261 A C 2.560 180.199 177.584 0.093 0.000 1.175 261 A CA 2.505 54.606 52.037 0.107 0.000 0.628 261 A CB -0.942 18.122 19.000 0.106 0.000 0.814 261 A HN 0.467 nan 8.150 nan 0.000 0.444 262 K N -1.202 119.260 120.400 0.103 0.000 2.097 262 K HA -0.151 4.174 4.320 0.008 0.000 0.206 262 K C 2.006 178.647 176.600 0.068 0.000 1.049 262 K CA 1.651 57.986 56.287 0.080 0.000 0.933 262 K CB -1.204 31.350 32.500 0.090 0.000 0.717 262 K HN 0.732 nan 8.250 nan 0.000 0.442 263 Y N 0.650 120.952 120.300 0.003 0.000 2.200 263 Y HA -0.016 4.539 4.550 0.008 0.000 0.290 263 Y C 2.069 177.946 175.900 -0.038 0.000 1.137 263 Y CA 1.512 59.604 58.100 -0.013 0.000 1.163 263 Y CB -0.043 38.412 38.460 -0.009 0.000 0.988 263 Y HN 0.163 nan 8.280 nan 0.000 0.518 264 I N -0.853 119.720 120.570 0.005 0.000 2.264 264 I HA -0.416 3.759 4.170 0.008 0.000 0.248 264 I C 2.370 178.365 176.117 -0.203 0.000 1.111 264 I CA 1.379 62.601 61.300 -0.129 0.000 1.382 264 I CB -0.633 37.342 38.000 -0.042 0.000 1.060 264 I HN 0.366 nan 8.210 nan 0.000 0.418 265 c N 0.254 118.779 118.600 -0.126 0.000 2.466 265 c HA -0.096 4.479 4.570 0.008 0.000 0.278 265 c C 2.625 176.634 174.090 -0.135 0.000 1.288 265 c CA 0.410 56.678 56.329 -0.102 0.000 1.722 265 c CB -0.890 41.595 42.510 -0.042 0.000 2.017 265 c HN 0.468 nan 8.230 nan 0.000 0.488 266 E N 0.847 120.946 120.200 -0.167 0.000 2.219 266 E HA -0.145 4.210 4.350 0.008 0.000 0.198 266 E C 0.939 177.401 176.600 -0.231 0.000 0.998 266 E CA 0.905 57.196 56.400 -0.181 0.000 0.818 266 E CB -0.019 29.560 29.700 -0.202 0.000 0.741 266 E HN 0.628 nan 8.360 nan 0.000 0.477 267 N N -0.057 118.452 118.700 -0.318 0.000 2.291 267 N HA -0.010 4.735 4.740 0.008 0.000 0.244 267 N C 0.851 176.222 175.510 -0.232 0.000 1.216 267 N CA 0.027 52.894 53.050 -0.305 0.000 0.879 267 N CB 0.733 38.936 38.487 -0.473 0.000 1.167 267 N HN 0.318 nan 8.380 nan 0.000 0.515 268 Q N 0.405 120.092 119.800 -0.188 0.000 2.084 268 Q HA -0.134 4.212 4.340 0.008 0.000 0.202 268 Q C 0.432 176.360 176.000 -0.119 0.000 0.978 268 Q CA 1.300 57.008 55.803 -0.159 0.000 0.844 268 Q CB -0.222 28.448 28.738 -0.113 0.000 0.898 268 Q HN -0.050 nan 8.270 nan 0.000 0.426 269 D N 0.715 121.059 120.400 -0.093 0.000 2.203 269 D HA -0.146 4.499 4.640 0.008 0.000 0.199 269 D C 1.880 178.143 176.300 -0.062 0.000 0.997 269 D CA 1.552 55.513 54.000 -0.065 0.000 0.863 269 D CB -0.180 40.587 40.800 -0.055 0.000 0.928 269 D HN 0.299 nan 8.370 nan 0.000 0.458 270 S N -1.038 114.613 115.700 -0.083 0.000 2.458 270 S HA 0.103 4.578 4.470 0.008 0.000 0.223 270 S C 1.882 176.439 174.600 -0.071 0.000 1.019 270 S CA 0.027 58.188 58.200 -0.065 0.000 0.937 270 S CB 0.219 63.376 63.200 -0.071 0.000 0.788 270 S HN 0.156 nan 8.310 nan 0.000 0.511 271 I N -0.469 120.021 120.570 -0.132 0.000 2.731 271 I HA 0.199 4.374 4.170 0.008 0.000 0.260 271 I C 0.481 176.516 176.117 -0.137 0.000 1.138 271 I CA 0.281 61.455 61.300 -0.210 0.000 1.461 271 I CB 0.526 38.269 38.000 -0.428 0.000 1.128 271 I HN 0.192 nan 8.210 nan 0.000 0.438 272 S N -0.584 115.067 115.700 -0.082 0.000 2.602 272 S HA 0.084 4.559 4.470 0.008 0.000 0.301 272 S C 0.487 175.096 174.600 0.016 0.000 1.091 272 S CA -0.293 57.928 58.200 0.036 0.000 0.895 272 S CB 1.023 64.329 63.200 0.177 0.000 1.090 272 S HN 0.217 nan 8.310 nan 0.000 0.449 273 S N 3.332 119.048 115.700 0.026 0.000 2.607 273 S HA 0.147 4.622 4.470 0.008 0.000 0.224 273 S C 0.951 175.561 174.600 0.017 0.000 0.969 273 S CA 0.056 58.261 58.200 0.009 0.000 0.927 273 S CB -0.128 63.075 63.200 0.004 0.000 0.772 273 S HN 0.537 nan 8.310 nan 0.000 0.533 274 K N 0.971 121.397 120.400 0.043 0.000 2.404 274 K HA 0.367 4.692 4.320 0.008 0.000 0.194 274 K C 0.616 177.240 176.600 0.040 0.000 1.023 274 K CA 0.138 56.450 56.287 0.041 0.000 1.094 274 K CB -0.104 32.428 32.500 0.054 0.000 0.841 274 K HN 0.458 nan 8.250 nan 0.000 0.523 275 L N 0.122 121.364 121.223 0.032 0.000 2.741 275 L HA 0.179 4.524 4.340 0.008 0.000 0.237 275 L C 1.549 178.419 176.870 0.001 0.000 1.178 275 L CA -0.038 54.816 54.840 0.023 0.000 0.973 275 L CB 0.179 42.242 42.059 0.007 0.000 1.255 275 L HN -0.057 nan 8.230 nan 0.000 0.498 276 K N 0.560 120.958 120.400 -0.003 0.000 1.984 276 K HA -0.150 4.175 4.320 0.008 0.000 0.209 276 K C 1.765 178.361 176.600 -0.007 0.000 1.046 276 K CA 1.425 57.706 56.287 -0.009 0.000 0.934 276 K CB 0.054 32.548 32.500 -0.010 0.000 0.717 276 K HN 0.281 nan 8.250 nan 0.000 0.438 277 E N 0.350 120.547 120.200 -0.006 0.000 2.033 277 E HA -0.250 4.105 4.350 0.008 0.000 0.199 277 E C 2.239 178.836 176.600 -0.006 0.000 1.011 277 E CA 1.649 58.044 56.400 -0.008 0.000 0.815 277 E CB -0.231 29.462 29.700 -0.012 0.000 0.755 277 E HN 0.345 nan 8.360 nan 0.000 0.451 278 c N 0.389 118.988 118.600 -0.001 0.000 2.385 278 c HA -0.219 4.356 4.570 0.008 0.000 0.275 278 c C 2.864 176.961 174.090 0.011 0.000 1.207 278 c CA 0.600 56.933 56.329 0.007 0.000 1.760 278 c CB -0.994 41.528 42.510 0.020 0.000 2.051 278 c HN 0.611 nan 8.230 nan 0.000 0.467 279 c N 1.262 119.865 118.600 0.005 0.000 2.472 279 c HA -0.051 4.524 4.570 0.008 0.000 0.278 279 c C 1.963 176.055 174.090 0.002 0.000 1.447 279 c CA 0.899 57.229 56.329 0.002 0.000 1.773 279 c CB -1.917 40.585 42.510 -0.013 0.000 1.793 279 c HN 0.744 nan 8.230 nan 0.000 0.544 280 E N 0.117 120.317 120.200 0.000 0.000 2.499 280 E HA 0.177 4.532 4.350 0.008 0.000 0.199 280 E C 0.028 176.629 176.600 0.002 0.000 1.016 280 E CA -0.124 56.276 56.400 0.000 0.000 0.933 280 E CB 0.185 29.882 29.700 -0.004 0.000 1.050 280 E HN 0.509 nan 8.360 nan 0.000 0.462 281 K N 1.784 122.188 120.400 0.006 0.000 2.095 281 K HA 0.361 4.686 4.320 0.008 0.000 0.252 281 K C -2.438 174.174 176.600 0.020 0.000 0.977 281 K CA -2.234 54.057 56.287 0.006 0.000 0.900 281 K CB 0.792 33.292 32.500 -0.000 0.000 1.060 281 K HN -0.068 nan 8.250 nan 0.000 0.449 282 P HA -0.060 nan 4.420 nan 0.000 0.269 282 P C 0.656 177.991 177.300 0.057 0.000 1.217 282 P CA -0.026 63.092 63.100 0.031 0.000 0.783 282 P CB 0.494 32.212 31.700 0.029 0.000 0.898 283 L N 2.178 123.438 121.223 0.061 0.000 2.043 283 L HA -0.227 4.118 4.340 0.008 0.000 0.212 283 L C 2.075 179.025 176.870 0.132 0.000 1.075 283 L CA 1.574 56.467 54.840 0.089 0.000 0.752 283 L CB -0.698 41.410 42.059 0.082 0.000 0.891 283 L HN 0.275 nan 8.230 nan 0.000 0.432 284 L N -0.039 121.267 121.223 0.139 0.000 2.051 284 L HA -0.300 4.045 4.340 0.008 0.000 0.214 284 L C 2.098 179.180 176.870 0.353 0.000 1.076 284 L CA 2.191 57.159 54.840 0.213 0.000 0.758 284 L CB -0.432 41.749 42.059 0.205 0.000 0.890 284 L HN 0.377 nan 8.230 nan 0.000 0.433 285 E N -1.724 118.617 120.200 0.235 0.000 2.476 285 E HA -0.071 4.284 4.350 0.008 0.000 0.199 285 E C 1.814 178.504 176.600 0.150 0.000 1.021 285 E CA 0.034 56.517 56.400 0.139 0.000 0.907 285 E CB 0.221 29.867 29.700 -0.090 0.000 0.974 285 E HN 0.436 nan 8.360 nan 0.000 0.489 286 K N 1.136 121.625 120.400 0.148 0.000 2.062 286 K HA -0.112 4.213 4.320 0.008 0.000 0.205 286 K C 2.235 178.918 176.600 0.138 0.000 1.051 286 K CA 1.591 57.945 56.287 0.111 0.000 0.941 286 K CB 0.042 32.596 32.500 0.090 0.000 0.719 286 K HN 0.087 nan 8.250 nan 0.000 0.440 287 S N -0.471 115.341 115.700 0.185 0.000 2.428 287 S HA -0.177 4.298 4.470 0.008 0.000 0.230 287 S C 1.938 176.668 174.600 0.217 0.000 1.014 287 S CA 1.157 59.465 58.200 0.180 0.000 0.957 287 S CB -0.477 62.827 63.200 0.173 0.000 0.784 287 S HN 0.503 nan 8.310 nan 0.000 0.499 288 H N 0.716 119.894 119.070 0.179 0.000 2.326 288 H HA 0.019 4.580 4.556 0.009 0.000 0.301 288 H C 2.502 177.874 175.328 0.073 0.000 1.081 288 H CA 1.686 57.840 56.048 0.177 0.000 1.334 288 H CB -0.975 28.946 29.762 0.266 0.000 1.385 288 H HN 0.541 nan 8.280 nan 0.000 0.504 289 c N -0.025 118.583 118.600 0.013 0.000 2.425 289 c HA -0.054 4.521 4.570 0.008 0.000 0.277 289 c C 2.775 176.844 174.090 -0.035 0.000 1.280 289 c CA 0.871 57.157 56.329 -0.072 0.000 1.744 289 c CB -1.439 41.056 42.510 -0.025 0.000 1.989 289 c HN 0.658 nan 8.230 nan 0.000 0.491 290 I N 1.719 122.310 120.570 0.034 0.000 2.163 290 I HA -0.179 3.996 4.170 0.008 0.000 0.243 290 I C 2.836 178.994 176.117 0.068 0.000 1.085 290 I CA 1.776 63.125 61.300 0.081 0.000 1.347 290 I CB -0.642 37.431 38.000 0.122 0.000 1.044 290 I HN 0.389 nan 8.210 nan 0.000 0.408 291 A N 0.693 123.538 122.820 0.041 0.000 2.125 291 A HA -0.178 4.147 4.320 0.008 0.000 0.219 291 A C 1.805 179.375 177.584 -0.024 0.000 1.156 291 A CA 1.665 53.725 52.037 0.038 0.000 0.671 291 A CB -0.613 18.427 19.000 0.066 0.000 0.794 291 A HN 0.709 nan 8.150 nan 0.000 0.459 292 E N -0.708 119.447 120.200 -0.075 0.000 2.734 292 E HA 0.329 4.684 4.350 0.008 0.000 0.211 292 E C -0.206 176.356 176.600 -0.063 0.000 0.991 292 E CA -0.372 55.979 56.400 -0.083 0.000 1.065 292 E CB -0.215 29.408 29.700 -0.128 0.000 1.047 292 E HN 0.102 nan 8.360 nan 0.000 0.470 293 V N 2.757 122.650 119.914 -0.035 0.000 2.999 293 V HA -0.053 4.072 4.120 0.008 0.000 0.307 293 V C 0.497 176.565 176.094 -0.043 0.000 1.084 293 V CA 0.070 62.361 62.300 -0.015 0.000 1.155 293 V CB 0.812 32.668 31.823 0.055 0.000 0.975 293 V HN 0.489 nan 8.190 nan 0.000 0.490 294 E N 5.341 125.520 120.200 -0.035 0.000 2.404 294 E HA 0.109 4.464 4.350 0.008 0.000 0.261 294 E C -0.318 176.243 176.600 -0.066 0.000 1.074 294 E CA -0.715 55.654 56.400 -0.051 0.000 0.917 294 E CB 0.271 29.946 29.700 -0.042 0.000 0.965 294 E HN 0.689 nan 8.360 nan 0.000 0.433 295 N N 1.975 120.619 118.700 -0.093 0.000 2.395 295 N HA -0.042 4.703 4.740 0.008 0.000 0.246 295 N C -0.407 175.073 175.510 -0.051 0.000 1.246 295 N CA 0.206 53.190 53.050 -0.109 0.000 0.879 295 N CB 0.292 38.710 38.487 -0.115 0.000 1.098 295 N HN 0.544 nan 8.380 nan 0.000 0.444 296 D N 0.554 120.943 120.400 -0.017 0.000 2.358 296 D HA 0.103 4.748 4.640 0.008 0.000 0.244 296 D C -0.440 175.846 176.300 -0.023 0.000 1.163 296 D CA -0.169 53.839 54.000 0.013 0.000 0.945 296 D CB 0.666 41.512 40.800 0.076 0.000 1.152 296 D HN 0.246 nan 8.370 nan 0.000 0.451 297 E N 0.542 120.729 120.200 -0.021 0.000 2.360 297 E HA 0.160 4.516 4.350 0.008 0.000 0.269 297 E C -0.034 176.542 176.600 -0.039 0.000 1.022 297 E CA -0.042 56.335 56.400 -0.039 0.000 0.887 297 E CB 0.439 30.119 29.700 -0.034 0.000 0.990 297 E HN 0.348 nan 8.360 nan 0.000 0.426 298 M N 1.632 121.193 119.600 -0.065 0.000 2.240 298 M HA 0.405 4.890 4.480 0.008 0.000 0.333 298 M C -2.054 174.214 176.300 -0.055 0.000 1.110 298 M CA -1.665 53.592 55.300 -0.071 0.000 1.173 298 M CB 0.031 32.560 32.600 -0.118 0.000 1.458 298 M HN 0.079 nan 8.290 nan 0.000 0.458 299 P HA 0.089 nan 4.420 nan 0.000 0.269 299 P C -0.024 177.250 177.300 -0.044 0.000 1.217 299 P CA 0.059 63.140 63.100 -0.031 0.000 0.783 299 P CB 0.484 32.173 31.700 -0.018 0.000 0.898 300 A N 1.427 124.226 122.820 -0.035 0.000 2.014 300 A HA -0.092 4.233 4.320 0.008 0.000 0.218 300 A C 1.088 178.647 177.584 -0.042 0.000 1.163 300 A CA 1.529 53.543 52.037 -0.039 0.000 0.652 300 A CB -0.473 18.510 19.000 -0.029 0.000 0.808 300 A HN 0.518 nan 8.150 nan 0.000 0.449 301 D N -0.031 120.347 120.400 -0.036 0.000 2.788 301 D HA 0.254 4.899 4.640 0.008 0.000 0.289 301 D C -0.580 175.697 176.300 -0.038 0.000 1.340 301 D CA -0.194 53.785 54.000 -0.035 0.000 0.831 301 D CB 0.199 40.985 40.800 -0.024 0.000 1.103 301 D HN 0.290 nan 8.370 nan 0.000 0.476 302 L N 3.050 124.241 121.223 -0.053 0.000 2.601 302 L HA 0.042 4.387 4.340 0.008 0.000 0.277 302 L C -1.338 175.500 176.870 -0.054 0.000 1.219 302 L CA -0.608 54.197 54.840 -0.059 0.000 0.915 302 L CB -0.420 41.582 42.059 -0.094 0.000 1.160 302 L HN -0.088 nan 8.230 nan 0.000 0.494 303 P HA 0.071 nan 4.420 nan 0.000 0.275 303 P C -0.189 177.086 177.300 -0.041 0.000 1.266 303 P CA -0.562 62.518 63.100 -0.033 0.000 0.793 303 P CB 0.811 32.500 31.700 -0.018 0.000 1.074 304 S N -0.716 114.959 115.700 -0.042 0.000 2.576 304 S HA 0.031 4.506 4.470 0.008 0.000 0.272 304 S C 1.169 175.752 174.600 -0.029 0.000 1.352 304 S CA -0.441 57.726 58.200 -0.055 0.000 1.021 304 S CB -0.358 62.794 63.200 -0.079 0.000 0.887 304 S HN 0.279 nan 8.310 nan 0.000 0.542 305 L N 3.712 124.923 121.223 -0.019 0.000 2.627 305 L HA 0.255 4.600 4.340 0.008 0.000 0.233 305 L C 2.085 179.021 176.870 0.111 0.000 1.144 305 L CA 0.924 55.849 54.840 0.141 0.000 0.892 305 L CB -1.332 40.846 42.059 0.198 0.000 1.039 305 L HN 0.803 nan 8.230 nan 0.000 0.442 306 A N -0.236 122.516 122.820 -0.114 0.000 1.897 306 A HA -0.050 4.275 4.320 0.008 0.000 0.215 306 A C 2.560 180.137 177.584 -0.011 0.000 1.181 306 A CA 1.347 53.292 52.037 -0.153 0.000 0.620 306 A CB -0.583 18.292 19.000 -0.207 0.000 0.821 306 A HN 0.357 nan 8.150 nan 0.000 0.443 307 A N 0.346 123.158 122.820 -0.014 0.000 1.869 307 A HA -0.268 4.057 4.320 0.008 0.000 0.218 307 A C 1.751 179.313 177.584 -0.037 0.000 1.203 307 A CA 2.203 54.231 52.037 -0.015 0.000 0.638 307 A CB -0.706 18.280 19.000 -0.023 0.000 0.831 307 A HN 0.450 nan 8.150 nan 0.000 0.450 308 D N -2.055 118.276 120.400 -0.115 0.000 2.289 308 D HA 0.088 4.733 4.640 0.008 0.000 0.207 308 D C 1.047 177.094 176.300 -0.422 0.000 0.966 308 D CA 0.815 54.593 54.000 -0.369 0.000 0.868 308 D CB -0.079 40.279 40.800 -0.737 0.000 0.943 308 D HN 0.544 nan 8.370 nan 0.000 0.514 309 F N -0.926 119.120 119.950 0.160 0.000 2.728 309 F HA 0.150 4.682 4.527 0.008 0.000 0.314 309 F C 1.699 177.657 175.800 0.262 0.000 1.094 309 F CA -0.093 58.080 58.000 0.288 0.000 1.217 309 F CB 0.803 39.968 39.000 0.276 0.000 1.056 309 F HN -0.214 nan 8.300 nan 0.000 0.577 310 V N -1.448 118.639 119.914 0.287 0.000 3.177 310 V HA 0.037 4.162 4.120 0.008 0.000 0.219 310 V C 1.634 177.844 176.094 0.193 0.000 1.344 310 V CA 0.299 62.777 62.300 0.297 0.000 1.324 310 V CB 0.027 31.989 31.823 0.232 0.000 1.165 310 V HN -0.004 nan 8.190 nan 0.000 0.510 311 E N 0.978 121.238 120.200 0.100 0.000 2.152 311 E HA -0.021 4.334 4.350 0.008 0.000 0.192 311 E C 1.247 177.882 176.600 0.058 0.000 0.983 311 E CA 0.834 57.283 56.400 0.082 0.000 0.818 311 E CB 0.062 29.808 29.700 0.077 0.000 0.758 311 E HN 0.425 nan 8.360 nan 0.000 0.467 312 S N 0.147 115.878 115.700 0.052 0.000 2.558 312 S HA 0.049 4.524 4.470 0.008 0.000 0.287 312 S C 1.189 175.826 174.600 0.062 0.000 1.321 312 S CA 0.621 58.848 58.200 0.046 0.000 1.048 312 S CB 1.159 64.372 63.200 0.021 0.000 0.844 312 S HN 0.259 nan 8.310 nan 0.000 0.512 313 K N 2.287 122.727 120.400 0.067 0.000 2.228 313 K HA 0.021 4.346 4.320 0.008 0.000 0.202 313 K C 1.153 177.795 176.600 0.071 0.000 1.051 313 K CA 1.509 57.846 56.287 0.083 0.000 0.960 313 K CB -0.588 31.956 32.500 0.072 0.000 0.743 313 K HN 0.811 nan 8.250 nan 0.000 0.458 314 D N 0.279 120.706 120.400 0.045 0.000 2.328 314 D HA 0.070 4.715 4.640 0.008 0.000 0.226 314 D C 1.526 177.820 176.300 -0.009 0.000 1.066 314 D CA 0.128 54.141 54.000 0.021 0.000 0.861 314 D CB 0.413 41.221 40.800 0.014 0.000 0.912 314 D HN 0.139 nan 8.370 nan 0.000 0.521 315 V N 0.240 120.159 119.914 0.008 0.000 2.252 315 V HA -0.340 3.785 4.120 0.008 0.000 0.249 315 V C 2.507 178.460 176.094 -0.235 0.000 1.056 315 V CA 1.571 63.823 62.300 -0.081 0.000 1.022 315 V CB -0.478 31.247 31.823 -0.164 0.000 0.641 315 V HN 0.366 nan 8.190 nan 0.000 0.445 316 c N -0.784 117.747 118.600 -0.115 0.000 2.457 316 c HA -0.081 4.494 4.570 0.008 0.000 0.278 316 c C 2.756 176.793 174.090 -0.088 0.000 1.309 316 c CA 0.959 57.230 56.329 -0.098 0.000 1.735 316 c CB -0.853 41.662 42.510 0.009 0.000 1.992 316 c HN 0.625 nan 8.230 nan 0.000 0.493 317 K N 1.465 121.826 120.400 -0.066 0.000 2.044 317 K HA -0.197 4.128 4.320 0.008 0.000 0.210 317 K C 1.676 178.209 176.600 -0.110 0.000 1.049 317 K CA 1.948 58.200 56.287 -0.059 0.000 0.927 317 K CB -0.372 32.110 32.500 -0.030 0.000 0.713 317 K HN 0.613 nan 8.250 nan 0.000 0.443 318 N N -0.913 117.686 118.700 -0.168 0.000 2.120 318 N HA -0.202 4.543 4.740 0.008 0.000 0.188 318 N C 1.869 177.147 175.510 -0.387 0.000 1.024 318 N CA 1.246 54.170 53.050 -0.210 0.000 0.852 318 N CB -0.205 38.203 38.487 -0.132 0.000 1.003 318 N HN 0.253 nan 8.380 nan 0.000 0.424 319 Y N 1.711 121.505 120.300 -0.843 0.000 2.242 319 Y HA -0.067 4.488 4.550 0.008 0.000 0.291 319 Y C 2.287 178.016 175.900 -0.284 0.000 1.137 319 Y CA 1.235 58.877 58.100 -0.762 0.000 1.181 319 Y CB -0.285 37.694 38.460 -0.802 0.000 0.989 319 Y HN 0.005 nan 8.280 nan 0.000 0.527 320 A N 0.003 122.669 122.820 -0.258 0.000 1.969 320 A HA -0.161 4.164 4.320 0.008 0.000 0.218 320 A C 2.146 179.602 177.584 -0.213 0.000 1.169 320 A CA 1.645 53.542 52.037 -0.232 0.000 0.635 320 A CB -0.707 18.245 19.000 -0.079 0.000 0.810 320 A HN 0.613 nan 8.150 nan 0.000 0.445 321 E N -0.962 119.142 120.200 -0.161 0.000 2.150 321 E HA 0.110 4.465 4.350 0.008 0.000 0.193 321 E C 0.333 176.881 176.600 -0.086 0.000 0.985 321 E CA 0.826 57.169 56.400 -0.094 0.000 0.814 321 E CB -0.005 29.662 29.700 -0.054 0.000 0.752 321 E HN 0.514 nan 8.360 nan 0.000 0.466 322 A N 0.158 122.910 122.820 -0.113 0.000 2.969 322 A HA 0.211 4.536 4.320 0.008 0.000 0.303 322 A C 0.120 177.642 177.584 -0.102 0.000 1.198 322 A CA -0.599 51.397 52.037 -0.069 0.000 0.819 322 A CB 0.505 19.519 19.000 0.023 0.000 1.385 322 A HN 0.003 nan 8.150 nan 0.000 0.479 323 K N 0.388 120.612 120.400 -0.294 0.000 2.001 323 K HA -0.187 4.138 4.320 0.008 0.000 0.214 323 K C 0.822 177.420 176.600 -0.003 0.000 1.050 323 K CA 2.086 58.081 56.287 -0.486 0.000 0.934 323 K CB -0.002 32.101 32.500 -0.662 0.000 0.718 323 K HN 0.593 nan 8.250 nan 0.000 0.443 324 D N 0.297 120.721 120.400 0.041 0.000 2.178 324 D HA -0.108 4.537 4.640 0.008 0.000 0.201 324 D C 1.908 178.329 176.300 0.201 0.000 0.980 324 D CA 0.794 54.875 54.000 0.136 0.000 0.842 324 D CB -0.080 40.784 40.800 0.108 0.000 0.948 324 D HN -0.039 nan 8.370 nan 0.000 0.472 325 V N 0.454 120.485 119.914 0.194 0.000 2.379 325 V HA -0.174 3.951 4.120 0.008 0.000 0.245 325 V C 2.076 178.299 176.094 0.214 0.000 1.044 325 V CA 0.926 63.367 62.300 0.235 0.000 1.036 325 V CB -0.532 31.423 31.823 0.221 0.000 0.664 325 V HN 0.082 nan 8.190 nan 0.000 0.453 326 F N 0.788 120.814 119.950 0.128 0.000 2.065 326 F HA -0.224 4.308 4.527 0.008 0.000 0.298 326 F C 2.087 178.084 175.800 0.329 0.000 1.112 326 F CA 1.811 59.952 58.000 0.235 0.000 1.212 326 F CB -0.321 38.855 39.000 0.293 0.000 0.975 326 F HN 0.020 nan 8.300 nan 0.000 0.476 327 L N -0.331 121.162 121.223 0.450 0.000 2.079 327 L HA -0.190 4.155 4.340 0.008 0.000 0.210 327 L C 2.777 179.796 176.870 0.247 0.000 1.081 327 L CA 1.348 56.390 54.840 0.336 0.000 0.752 327 L CB -1.626 40.625 42.059 0.321 0.000 0.896 327 L HN 0.355 nan 8.230 nan 0.000 0.433 328 G N -0.274 108.665 108.800 0.232 0.000 2.402 328 G HA2 -0.243 3.722 3.960 0.008 0.000 0.216 328 G HA3 -0.243 3.722 3.960 0.008 0.000 0.216 328 G C 1.629 176.635 174.900 0.177 0.000 1.162 328 G CA 0.618 45.890 45.100 0.287 0.000 0.777 328 G HN 0.215 nan 8.290 nan 0.000 0.539 329 M N -0.475 118.995 119.600 -0.217 0.000 2.213 329 M HA 0.063 4.548 4.480 0.008 0.000 0.263 329 M C 2.247 178.534 176.300 -0.022 0.000 1.062 329 M CA 1.085 56.143 55.300 -0.404 0.000 1.105 329 M CB -0.307 31.994 32.600 -0.498 0.000 1.385 329 M HN 0.321 nan 8.290 nan 0.000 0.417 330 F N 0.990 120.727 119.950 -0.356 0.000 2.098 330 F HA -0.140 4.392 4.527 0.008 0.000 0.294 330 F C 1.991 177.581 175.800 -0.351 0.000 1.107 330 F CA 1.315 58.831 58.000 -0.807 0.000 1.234 330 F CB -0.250 38.230 39.000 -0.867 0.000 1.002 330 F HN -0.079 nan 8.300 nan 0.000 0.472 331 L N -0.338 120.921 121.223 0.060 0.000 1.997 331 L HA -0.321 4.024 4.340 0.008 0.000 0.216 331 L C 2.555 179.412 176.870 -0.021 0.000 1.074 331 L CA 2.265 57.103 54.840 -0.003 0.000 0.763 331 L CB -0.862 41.270 42.059 0.122 0.000 0.890 331 L HN 0.426 nan 8.230 nan 0.000 0.434 332 Y N 0.922 121.219 120.300 -0.005 0.000 2.053 332 Y HA -0.319 4.236 4.550 0.008 0.000 0.277 332 Y C 2.594 178.471 175.900 -0.038 0.000 1.159 332 Y CA 2.100 60.238 58.100 0.062 0.000 1.125 332 Y CB -0.320 38.314 38.460 0.290 0.000 0.969 332 Y HN 0.209 nan 8.280 nan 0.000 0.492 333 E N -0.783 119.283 120.200 -0.225 0.000 2.110 333 E HA -0.257 4.098 4.350 0.008 0.000 0.193 333 E C 2.171 178.542 176.600 -0.382 0.000 0.988 333 E CA 1.588 57.761 56.400 -0.378 0.000 0.804 333 E CB -0.856 28.762 29.700 -0.136 0.000 0.745 333 E HN 0.690 nan 8.360 nan 0.000 0.458 334 Y N 1.097 121.064 120.300 -0.556 0.000 2.163 334 Y HA -0.213 4.342 4.550 0.008 0.000 0.288 334 Y C 2.500 178.221 175.900 -0.298 0.000 1.136 334 Y CA 1.386 59.187 58.100 -0.498 0.000 1.147 334 Y CB -0.024 37.953 38.460 -0.805 0.000 0.987 334 Y HN 0.049 nan 8.280 nan 0.000 0.509 335 A N 0.975 123.739 122.820 -0.095 0.000 1.873 335 A HA -0.225 4.100 4.320 0.008 0.000 0.215 335 A C 2.163 179.650 177.584 -0.161 0.000 1.186 335 A CA 1.859 53.831 52.037 -0.109 0.000 0.616 335 A CB -0.766 18.159 19.000 -0.125 0.000 0.823 335 A HN 0.606 nan 8.150 nan 0.000 0.442 336 R N -0.732 119.619 120.500 -0.248 0.000 2.193 336 R HA -0.019 4.326 4.340 0.008 0.000 0.229 336 R C 1.829 177.976 176.300 -0.254 0.000 1.110 336 R CA 1.513 57.458 56.100 -0.257 0.000 0.988 336 R CB -0.335 29.760 30.300 -0.341 0.000 0.871 336 R HN 0.396 nan 8.270 nan 0.000 0.458 337 R N -0.174 120.163 120.500 -0.271 0.000 2.299 337 R HA 0.090 4.435 4.340 0.008 0.000 0.197 337 R C 0.035 175.930 176.300 -0.675 0.000 0.971 337 R CA 0.446 56.310 56.100 -0.392 0.000 1.030 337 R CB 0.307 30.394 30.300 -0.355 0.000 0.932 337 R HN 0.377 nan 8.270 nan 0.000 0.477 338 H N -0.263 118.609 119.070 -0.330 0.000 2.439 338 H HA 0.152 4.713 4.556 0.008 0.000 0.228 338 H C -2.031 173.091 175.328 -0.343 0.000 1.423 338 H CA -1.597 54.159 56.048 -0.486 0.000 1.386 338 H CB 1.499 30.687 29.762 -0.957 0.000 1.641 338 H HN 0.061 nan 8.280 nan 0.000 0.508 339 P HA -0.108 nan 4.420 nan 0.000 0.234 339 P C 0.847 178.110 177.300 -0.062 0.000 1.167 339 P CA 0.763 63.788 63.100 -0.125 0.000 0.763 339 P CB 0.396 32.021 31.700 -0.126 0.000 0.835 340 D N -1.622 118.741 120.400 -0.061 0.000 2.194 340 D HA -0.141 4.504 4.640 0.008 0.000 0.204 340 D C 0.796 177.232 176.300 0.227 0.000 0.964 340 D CA 0.713 54.755 54.000 0.071 0.000 0.846 340 D CB -1.222 39.641 40.800 0.104 0.000 0.962 340 D HN 0.113 nan 8.370 nan 0.000 0.490 341 Y N 2.015 122.329 120.300 0.024 0.000 2.357 341 Y HA 0.275 4.830 4.550 0.008 0.000 0.340 341 Y C 1.552 177.418 175.900 -0.058 0.000 1.260 341 Y CA -2.018 56.063 58.100 -0.031 0.000 1.425 341 Y CB 0.196 38.606 38.460 -0.082 0.000 1.326 341 Y HN -0.083 nan 8.280 nan 0.000 0.580 342 S N -0.328 115.425 115.700 0.089 0.000 2.603 342 S HA 0.252 4.727 4.470 0.008 0.000 0.268 342 S C 0.923 175.512 174.600 -0.019 0.000 1.317 342 S CA -0.706 57.504 58.200 0.017 0.000 1.012 342 S CB 1.061 64.258 63.200 -0.006 0.000 0.926 342 S HN 0.385 nan 8.310 nan 0.000 0.539 343 V N 1.868 121.754 119.914 -0.047 0.000 2.343 343 V HA -0.167 3.958 4.120 0.008 0.000 0.247 343 V C 2.626 178.682 176.094 -0.063 0.000 1.051 343 V CA 1.919 64.158 62.300 -0.102 0.000 1.036 343 V CB -1.167 30.551 31.823 -0.176 0.000 0.654 343 V HN 0.911 nan 8.190 nan 0.000 0.451 344 V N -1.315 118.586 119.914 -0.021 0.000 2.626 344 V HA -0.174 3.951 4.120 0.008 0.000 0.252 344 V C 2.314 178.351 176.094 -0.095 0.000 1.067 344 V CA 1.977 64.254 62.300 -0.038 0.000 1.081 344 V CB -0.777 31.031 31.823 -0.025 0.000 0.686 344 V HN 0.450 nan 8.190 nan 0.000 0.468 345 L N 0.181 121.334 121.223 -0.117 0.000 2.027 345 L HA 0.008 4.353 4.340 0.008 0.000 0.206 345 L C 2.332 179.043 176.870 -0.264 0.000 1.074 345 L CA 1.928 56.647 54.840 -0.203 0.000 0.745 345 L CB -0.705 41.200 42.059 -0.257 0.000 0.898 345 L HN 0.291 nan 8.230 nan 0.000 0.433 346 L N -1.036 120.061 121.223 -0.211 0.000 1.990 346 L HA -0.289 4.056 4.340 0.008 0.000 0.213 346 L C 2.611 179.323 176.870 -0.263 0.000 1.072 346 L CA 1.672 56.340 54.840 -0.286 0.000 0.755 346 L CB -0.761 41.183 42.059 -0.192 0.000 0.889 346 L HN 0.307 nan 8.230 nan 0.000 0.432 347 L N -0.648 120.478 121.223 -0.162 0.000 2.021 347 L HA -0.286 4.059 4.340 0.008 0.000 0.215 347 L C 2.935 179.721 176.870 -0.140 0.000 1.074 347 L CA 1.515 56.288 54.840 -0.112 0.000 0.760 347 L CB -0.571 41.448 42.059 -0.065 0.000 0.889 347 L HN 0.268 nan 8.230 nan 0.000 0.433 348 R N -0.103 120.295 120.500 -0.170 0.000 2.083 348 R HA -0.174 4.171 4.340 0.008 0.000 0.237 348 R C 2.280 178.446 176.300 -0.223 0.000 1.137 348 R CA 1.302 57.303 56.100 -0.164 0.000 0.951 348 R CB -0.570 29.634 30.300 -0.160 0.000 0.851 348 R HN 0.351 nan 8.270 nan 0.000 0.434 349 L N 0.281 121.263 121.223 -0.402 0.000 2.043 349 L HA -0.221 4.124 4.340 0.008 0.000 0.212 349 L C 2.692 179.319 176.870 -0.406 0.000 1.075 349 L CA 1.594 56.006 54.840 -0.713 0.000 0.752 349 L CB -0.755 40.578 42.059 -1.211 0.000 0.891 349 L HN 0.291 nan 8.230 nan 0.000 0.432 350 A N -0.297 122.427 122.820 -0.160 0.000 1.929 350 A HA -0.179 4.146 4.320 0.008 0.000 0.216 350 A C 2.376 179.937 177.584 -0.039 0.000 1.176 350 A CA 1.385 53.428 52.037 0.011 0.000 0.628 350 A CB -0.293 18.779 19.000 0.121 0.000 0.816 350 A HN 0.261 nan 8.150 nan 0.000 0.444 351 K N -0.619 119.751 120.400 -0.050 0.000 2.009 351 K HA -0.140 4.185 4.320 0.008 0.000 0.210 351 K C 2.117 178.709 176.600 -0.014 0.000 1.049 351 K CA 2.044 58.315 56.287 -0.027 0.000 0.929 351 K CB -0.368 32.110 32.500 -0.036 0.000 0.714 351 K HN 0.463 nan 8.250 nan 0.000 0.440 352 T N 0.150 114.707 114.554 0.004 0.000 2.635 352 T HA -0.232 4.123 4.350 0.008 0.000 0.267 352 T C 1.502 176.276 174.700 0.124 0.000 1.040 352 T CA 1.749 63.904 62.100 0.092 0.000 1.156 352 T CB -0.586 68.412 68.868 0.216 0.000 0.863 352 T HN 0.292 nan 8.240 nan 0.000 0.430 353 Y N 2.034 122.310 120.300 -0.039 0.000 2.114 353 Y HA -0.211 4.344 4.550 0.008 0.000 0.282 353 Y C 2.564 178.330 175.900 -0.223 0.000 1.165 353 Y CA 1.831 59.827 58.100 -0.174 0.000 1.148 353 Y CB -0.529 37.491 38.460 -0.733 0.000 0.972 353 Y HN 0.384 nan 8.280 nan 0.000 0.504 354 E N -1.073 119.001 120.200 -0.210 0.000 2.058 354 E HA -0.208 4.147 4.350 0.008 0.000 0.194 354 E C 1.896 178.363 176.600 -0.222 0.000 0.997 354 E CA 2.167 58.423 56.400 -0.240 0.000 0.801 354 E CB -0.218 29.455 29.700 -0.045 0.000 0.746 354 E HN 0.507 nan 8.360 nan 0.000 0.450 355 T N 0.334 114.821 114.554 -0.112 0.000 2.652 355 T HA -0.158 4.197 4.350 0.008 0.000 0.267 355 T C 1.975 176.611 174.700 -0.106 0.000 1.039 355 T CA 1.914 63.970 62.100 -0.072 0.000 1.153 355 T CB -0.756 68.098 68.868 -0.023 0.000 0.863 355 T HN 0.242 nan 8.240 nan 0.000 0.428 356 T N 2.596 117.084 114.554 -0.111 0.000 2.665 356 T HA -0.050 4.305 4.350 0.008 0.000 0.268 356 T C 1.975 176.555 174.700 -0.199 0.000 1.035 356 T CA 1.056 63.094 62.100 -0.103 0.000 1.151 356 T CB -0.576 68.268 68.868 -0.039 0.000 0.862 356 T HN 0.245 nan 8.240 nan 0.000 0.438 357 L N 0.644 121.603 121.223 -0.440 0.000 2.083 357 L HA -0.100 4.245 4.340 0.008 0.000 0.209 357 L C 2.920 179.576 176.870 -0.357 0.000 1.083 357 L CA 1.203 55.698 54.840 -0.575 0.000 0.752 357 L CB -0.561 40.793 42.059 -1.175 0.000 0.899 357 L HN 0.215 nan 8.230 nan 0.000 0.433 358 E N 0.066 120.106 120.200 -0.268 0.000 2.051 358 E HA -0.216 4.139 4.350 0.008 0.000 0.192 358 E C 2.225 178.794 176.600 -0.052 0.000 0.991 358 E CA 1.254 57.600 56.400 -0.090 0.000 0.799 358 E CB -0.217 29.462 29.700 -0.036 0.000 0.748 358 E HN 0.165 nan 8.360 nan 0.000 0.449 359 K N 0.619 120.986 120.400 -0.055 0.000 2.360 359 K HA -0.088 4.237 4.320 0.008 0.000 0.201 359 K C 1.851 178.448 176.600 -0.004 0.000 1.046 359 K CA 1.201 57.476 56.287 -0.020 0.000 0.945 359 K CB -0.781 31.711 32.500 -0.013 0.000 0.750 359 K HN 0.540 nan 8.250 nan 0.000 0.464 360 c N -4.322 114.275 118.600 -0.005 0.000 4.154 360 c HA 0.449 5.024 4.570 0.008 0.000 0.359 360 c C 2.044 176.164 174.090 0.050 0.000 1.702 360 c CA -0.223 56.125 56.329 0.031 0.000 1.900 360 c CB -1.175 41.371 42.510 0.060 0.000 3.051 360 c HN 0.480 nan 8.230 nan 0.000 0.670 361 c N 2.278 120.891 118.600 0.022 0.000 2.460 361 c HA 0.330 4.905 4.570 0.008 0.000 0.291 361 c C 2.331 176.444 174.090 0.038 0.000 1.493 361 c CA 1.726 58.078 56.329 0.038 0.000 1.748 361 c CB -1.887 40.626 42.510 0.004 0.000 1.656 361 c HN 0.831 nan 8.230 nan 0.000 0.576 362 A N -0.835 122.002 122.820 0.029 0.000 2.508 362 A HA 0.682 5.007 4.320 0.008 0.000 0.257 362 A C 0.852 178.448 177.584 0.021 0.000 1.226 362 A CA 0.487 52.539 52.037 0.025 0.000 0.947 362 A CB -0.064 18.949 19.000 0.021 0.000 1.079 362 A HN 0.430 nan 8.150 nan 0.000 0.531 363 A N -0.924 121.910 122.820 0.024 0.000 2.242 363 A HA 0.730 5.055 4.320 0.008 0.000 0.304 363 A C 1.544 179.137 177.584 0.016 0.000 1.100 363 A CA 0.213 52.261 52.037 0.018 0.000 0.860 363 A CB 0.146 19.157 19.000 0.017 0.000 1.168 363 A HN 1.033 nan 8.150 nan 0.000 0.503 364 A N -0.614 122.211 122.820 0.008 0.000 1.858 364 A HA 0.001 4.327 4.320 0.008 0.000 0.216 364 A C 0.787 178.374 177.584 0.005 0.000 1.190 364 A CA 2.020 54.060 52.037 0.006 0.000 0.617 364 A CB -0.266 18.734 19.000 0.000 0.000 0.827 364 A HN 0.687 nan 8.150 nan 0.000 0.443 365 D N -1.631 118.767 120.400 -0.003 0.000 2.462 365 D HA 0.396 5.041 4.640 0.008 0.000 0.249 365 D C -1.995 174.295 176.300 -0.017 0.000 1.117 365 D CA -2.091 51.903 54.000 -0.010 0.000 0.900 365 D CB 1.271 42.053 40.800 -0.030 0.000 1.039 365 D HN -0.046 nan 8.370 nan 0.000 0.516 366 P HA -0.191 nan 4.420 nan 0.000 0.214 366 P C 1.280 178.450 177.300 -0.217 0.000 1.169 366 P CA 1.321 64.447 63.100 0.043 0.000 0.908 366 P CB 0.125 31.918 31.700 0.156 0.000 0.791 367 H N -0.856 117.924 119.070 -0.484 0.000 2.390 367 H HA -0.197 4.364 4.556 0.008 0.000 0.298 367 H C 2.154 177.127 175.328 -0.590 0.000 1.106 367 H CA 1.885 57.398 56.048 -0.893 0.000 1.297 367 H CB 0.002 29.521 29.762 -0.406 0.000 1.375 367 H HN 0.095 nan 8.280 nan 0.000 0.509 368 E N 0.409 120.521 120.200 -0.147 0.000 2.058 368 E HA -0.231 4.124 4.350 0.008 0.000 0.194 368 E C 2.460 179.013 176.600 -0.079 0.000 0.997 368 E CA 1.235 57.569 56.400 -0.111 0.000 0.801 368 E CB -1.505 28.148 29.700 -0.079 0.000 0.746 368 E HN 0.693 nan 8.360 nan 0.000 0.450 369 c N 0.575 119.134 118.600 -0.068 0.000 2.491 369 c HA -0.116 4.459 4.570 0.008 0.000 0.283 369 c C 2.702 176.821 174.090 0.048 0.000 1.238 369 c CA 1.775 58.105 56.329 0.003 0.000 1.735 369 c CB -1.437 41.098 42.510 0.043 0.000 2.080 369 c HN 0.860 nan 8.230 nan 0.000 0.463 370 Y N 1.883 122.225 120.300 0.071 0.000 2.583 370 Y HA 0.439 4.994 4.550 0.009 0.000 0.293 370 Y C 2.093 178.070 175.900 0.128 0.000 1.157 370 Y CA 0.345 58.491 58.100 0.077 0.000 1.315 370 Y CB -1.530 36.956 38.460 0.043 0.000 1.021 370 Y HN 0.347 nan 8.280 nan 0.000 0.536 371 A N 1.365 124.246 122.820 0.102 0.000 2.042 371 A HA -0.148 4.177 4.320 0.008 0.000 0.222 371 A C 2.106 179.792 177.584 0.170 0.000 1.167 371 A CA 2.297 54.446 52.037 0.187 0.000 0.649 371 A CB -0.958 18.121 19.000 0.132 0.000 0.809 371 A HN 0.558 nan 8.150 nan 0.000 0.457 372 K N -0.834 119.651 120.400 0.141 0.000 2.478 372 K HA 0.585 4.910 4.320 0.008 0.000 0.205 372 K C 1.283 177.935 176.600 0.087 0.000 1.033 372 K CA 0.537 56.881 56.287 0.096 0.000 1.091 372 K CB -0.840 31.694 32.500 0.056 0.000 0.844 372 K HN 0.384 nan 8.250 nan 0.000 0.507 373 V N -0.409 119.596 119.914 0.152 0.000 2.515 373 V HA -0.069 4.056 4.120 0.008 0.000 0.250 373 V C 1.853 177.744 176.094 -0.338 0.000 1.058 373 V CA 1.699 64.025 62.300 0.043 0.000 1.064 373 V CB -0.650 31.315 31.823 0.237 0.000 0.675 373 V HN 0.684 nan 8.190 nan 0.000 0.461 374 F N 0.335 120.020 119.950 -0.442 0.000 2.365 374 F HA -0.131 4.401 4.527 0.009 0.000 0.300 374 F C 2.057 177.644 175.800 -0.356 0.000 1.090 374 F CA 1.332 58.978 58.000 -0.591 0.000 1.408 374 F CB -0.148 38.774 39.000 -0.130 0.000 1.060 374 F HN 0.283 nan 8.300 nan 0.000 0.534 375 D N 0.158 120.534 120.400 -0.040 0.000 2.218 375 D HA -0.156 4.489 4.640 0.008 0.000 0.204 375 D C 1.798 178.076 176.300 -0.038 0.000 0.976 375 D CA 1.054 55.053 54.000 -0.002 0.000 0.853 375 D CB -0.316 40.494 40.800 0.018 0.000 0.939 375 D HN 0.363 nan 8.370 nan 0.000 0.481 376 E N -0.736 119.378 120.200 -0.144 0.000 2.418 376 E HA -0.074 4.281 4.350 0.008 0.000 0.197 376 E C 1.058 177.742 176.600 0.139 0.000 1.026 376 E CA 0.275 56.656 56.400 -0.033 0.000 0.862 376 E CB 0.047 29.730 29.700 -0.028 0.000 0.799 376 E HN 0.303 nan 8.360 nan 0.000 0.518 377 F N 0.685 120.633 119.950 -0.003 0.000 2.473 377 F HA -0.028 4.504 4.527 0.009 0.000 0.294 377 F C 2.316 178.082 175.800 -0.057 0.000 1.103 377 F CA 0.275 58.233 58.000 -0.070 0.000 1.442 377 F CB -0.801 38.129 39.000 -0.117 0.000 1.097 377 F HN -0.201 nan 8.300 nan 0.000 0.547 378 K N 0.363 120.855 120.400 0.153 0.000 2.020 378 K HA -0.146 4.179 4.320 0.008 0.000 0.212 378 K C -0.276 176.348 176.600 0.039 0.000 1.050 378 K CA 1.667 58.008 56.287 0.089 0.000 0.929 378 K CB -1.984 30.564 32.500 0.080 0.000 0.714 378 K HN 0.239 nan 8.250 nan 0.000 0.443 379 P HA -0.113 nan 4.420 nan 0.000 0.216 379 P C 1.423 178.716 177.300 -0.012 0.000 1.153 379 P CA 1.308 64.417 63.100 0.015 0.000 0.858 379 P CB -0.109 31.605 31.700 0.023 0.000 0.789 380 L N -1.676 119.538 121.223 -0.015 0.000 2.072 380 L HA -0.101 4.244 4.340 0.008 0.000 0.205 380 L C 2.425 179.201 176.870 -0.156 0.000 1.079 380 L CA 1.031 55.826 54.840 -0.075 0.000 0.752 380 L CB -1.042 40.969 42.059 -0.080 0.000 0.906 380 L HN -0.159 nan 8.230 nan 0.000 0.436 381 V N 0.006 119.804 119.914 -0.192 0.000 2.295 381 V HA -0.286 3.839 4.120 0.008 0.000 0.246 381 V C 2.363 178.345 176.094 -0.186 0.000 1.049 381 V CA 1.875 63.982 62.300 -0.322 0.000 1.024 381 V CB -0.513 31.129 31.823 -0.301 0.000 0.648 381 V HN 0.447 nan 8.190 nan 0.000 0.447 382 E N -0.427 119.719 120.200 -0.089 0.000 2.118 382 E HA -0.252 4.103 4.350 0.008 0.000 0.195 382 E C 2.293 178.868 176.600 -0.043 0.000 0.992 382 E CA 1.206 57.580 56.400 -0.044 0.000 0.804 382 E CB -0.134 29.560 29.700 -0.011 0.000 0.741 382 E HN 0.599 nan 8.360 nan 0.000 0.458 383 E N 0.523 120.692 120.200 -0.053 0.000 2.005 383 E HA -0.160 4.195 4.350 0.008 0.000 0.198 383 E C -0.648 175.931 176.600 -0.036 0.000 1.010 383 E CA 1.591 57.969 56.400 -0.036 0.000 0.825 383 E CB -0.840 28.837 29.700 -0.037 0.000 0.769 383 E HN 0.169 nan 8.360 nan 0.000 0.456 384 P HA -0.149 nan 4.420 nan 0.000 0.216 384 P C 1.587 178.867 177.300 -0.033 0.000 1.153 384 P CA 1.458 64.531 63.100 -0.046 0.000 0.848 384 P CB -0.192 31.464 31.700 -0.074 0.000 0.787 385 Q N -0.057 119.713 119.800 -0.050 0.000 1.998 385 Q HA -0.225 4.120 4.340 0.008 0.000 0.209 385 Q C 2.171 178.171 176.000 -0.001 0.000 1.002 385 Q CA 2.170 57.960 55.803 -0.021 0.000 0.858 385 Q CB -0.419 28.304 28.738 -0.025 0.000 0.932 385 Q HN 0.154 nan 8.270 nan 0.000 0.416 386 N N 0.084 118.783 118.700 -0.001 0.000 2.104 386 N HA -0.181 4.564 4.740 0.008 0.000 0.190 386 N C 1.581 177.102 175.510 0.018 0.000 1.024 386 N CA 0.881 53.937 53.050 0.010 0.000 0.853 386 N CB -0.424 38.068 38.487 0.009 0.000 1.008 386 N HN 0.172 nan 8.380 nan 0.000 0.424 387 L N 1.085 122.317 121.223 0.015 0.000 2.083 387 L HA -0.016 4.329 4.340 0.008 0.000 0.209 387 L C 1.931 178.823 176.870 0.038 0.000 1.083 387 L CA 1.159 56.017 54.840 0.029 0.000 0.752 387 L CB -0.402 41.672 42.059 0.025 0.000 0.899 387 L HN 0.138 nan 8.230 nan 0.000 0.433 388 I N -0.702 119.883 120.570 0.024 0.000 2.252 388 I HA -0.287 3.888 4.170 0.008 0.000 0.245 388 I C 2.818 178.949 176.117 0.024 0.000 1.102 388 I CA 1.396 62.708 61.300 0.020 0.000 1.385 388 I CB -0.791 37.212 38.000 0.006 0.000 1.064 388 I HN 0.240 nan 8.210 nan 0.000 0.414 389 K N 0.446 120.860 120.400 0.024 0.000 1.991 389 K HA -0.236 4.089 4.320 0.008 0.000 0.212 389 K C 2.013 178.633 176.600 0.033 0.000 1.049 389 K CA 1.633 57.935 56.287 0.025 0.000 0.932 389 K CB -1.220 31.294 32.500 0.023 0.000 0.717 389 K HN 0.317 nan 8.250 nan 0.000 0.441 390 Q N 0.547 120.372 119.800 0.041 0.000 2.096 390 Q HA -0.126 4.219 4.340 0.008 0.000 0.204 390 Q C 2.047 178.099 176.000 0.086 0.000 0.982 390 Q CA 1.576 57.411 55.803 0.054 0.000 0.850 390 Q CB -0.346 28.423 28.738 0.051 0.000 0.901 390 Q HN 0.663 nan 8.270 nan 0.000 0.422 391 N N -0.127 118.639 118.700 0.110 0.000 2.171 391 N HA -0.088 4.657 4.740 0.008 0.000 0.184 391 N C 1.928 177.490 175.510 0.086 0.000 1.021 391 N CA 0.904 54.078 53.050 0.206 0.000 0.854 391 N CB -0.093 38.550 38.487 0.260 0.000 0.994 391 N HN 0.220 nan 8.380 nan 0.000 0.426 392 c N 0.944 119.555 118.600 0.017 0.000 2.440 392 c HA -0.082 4.493 4.570 0.008 0.000 0.278 392 c C 2.956 177.057 174.090 0.019 0.000 1.295 392 c CA 0.882 57.199 56.329 -0.019 0.000 1.738 392 c CB -0.817 41.682 42.510 -0.019 0.000 1.987 392 c HN 0.567 nan 8.230 nan 0.000 0.492 393 E N 0.808 121.018 120.200 0.016 0.000 2.038 393 E HA -0.254 4.101 4.350 0.008 0.000 0.195 393 E C 1.939 178.531 176.600 -0.013 0.000 1.000 393 E CA 1.731 58.134 56.400 0.005 0.000 0.803 393 E CB -0.845 28.865 29.700 0.017 0.000 0.750 393 E HN 0.601 nan 8.360 nan 0.000 0.448 394 L N -0.247 120.995 121.223 0.033 0.000 2.046 394 L HA 0.041 4.386 4.340 0.008 0.000 0.208 394 L C 2.404 179.256 176.870 -0.029 0.000 1.077 394 L CA 2.606 57.495 54.840 0.083 0.000 0.747 394 L CB -0.973 41.239 42.059 0.255 0.000 0.896 394 L HN 0.495 nan 8.230 nan 0.000 0.432 395 F N 0.786 120.410 119.950 -0.544 0.000 2.161 395 F HA -0.218 4.314 4.527 0.009 0.000 0.300 395 F C 2.347 177.910 175.800 -0.396 0.000 1.089 395 F CA 2.311 59.703 58.000 -1.014 0.000 1.282 395 F CB -0.498 37.653 39.000 -1.415 0.000 1.010 395 F HN 0.253 nan 8.300 nan 0.000 0.485 396 E N 0.367 120.337 120.200 -0.382 0.000 2.152 396 E HA -0.194 4.161 4.350 0.008 0.000 0.192 396 E C 1.910 178.343 176.600 -0.279 0.000 0.983 396 E CA 1.317 57.503 56.400 -0.356 0.000 0.818 396 E CB -0.871 28.753 29.700 -0.127 0.000 0.758 396 E HN 0.747 nan 8.360 nan 0.000 0.467 397 Q N -0.743 118.948 119.800 -0.181 0.000 2.050 397 Q HA 0.077 4.422 4.340 0.008 0.000 0.202 397 Q C 0.777 176.700 176.000 -0.127 0.000 0.980 397 Q CA 0.952 56.687 55.803 -0.113 0.000 0.840 397 Q CB -0.195 28.512 28.738 -0.051 0.000 0.898 397 Q HN 0.534 nan 8.270 nan 0.000 0.424 398 L N -1.052 120.081 121.223 -0.151 0.000 2.358 398 L HA 0.516 4.861 4.340 0.008 0.000 0.268 398 L C 0.715 177.438 176.870 -0.245 0.000 1.032 398 L CA -1.019 53.757 54.840 -0.107 0.000 0.805 398 L CB 0.704 42.773 42.059 0.016 0.000 1.253 398 L HN -0.012 nan 8.230 nan 0.000 0.452 399 G N -0.807 107.918 108.800 -0.127 0.000 2.553 399 G HA2 0.099 4.064 3.960 0.008 0.000 0.278 399 G HA3 0.099 4.064 3.960 0.008 0.000 0.278 399 G C 0.514 175.405 174.900 -0.016 0.000 1.349 399 G CA -0.221 44.786 45.100 -0.155 0.000 1.037 399 G HN 0.847 nan 8.290 nan 0.000 0.508 400 E N -1.432 118.868 120.200 0.166 0.000 2.085 400 E HA -0.252 4.103 4.350 0.008 0.000 0.194 400 E C 1.844 178.669 176.600 0.375 0.000 0.994 400 E CA 1.321 57.991 56.400 0.451 0.000 0.801 400 E CB -0.243 29.690 29.700 0.389 0.000 0.743 400 E HN 0.533 nan 8.360 nan 0.000 0.453 401 Y N 1.496 121.895 120.300 0.165 0.000 2.036 401 Y HA -0.259 4.296 4.550 0.008 0.000 0.273 401 Y C 2.584 178.566 175.900 0.137 0.000 1.135 401 Y CA 2.275 60.453 58.100 0.130 0.000 1.106 401 Y CB -0.745 37.768 38.460 0.090 0.000 0.976 401 Y HN -0.178 nan 8.280 nan 0.000 0.483 402 K N 0.007 120.365 120.400 -0.070 0.000 2.103 402 K HA -0.193 4.132 4.320 0.008 0.000 0.207 402 K C 1.975 178.575 176.600 -0.000 0.000 1.048 402 K CA 1.296 57.492 56.287 -0.152 0.000 0.930 402 K CB -1.408 31.079 32.500 -0.022 0.000 0.716 402 K HN 0.527 nan 8.250 nan 0.000 0.444 403 F N 2.061 121.995 119.950 -0.028 0.000 2.095 403 F HA -0.249 4.283 4.527 0.008 0.000 0.298 403 F C 2.348 178.163 175.800 0.025 0.000 1.104 403 F CA 1.779 59.811 58.000 0.054 0.000 1.232 403 F CB -0.638 38.514 39.000 0.254 0.000 0.987 403 F HN 0.216 nan 8.300 nan 0.000 0.475 404 Q N -0.211 119.591 119.800 0.004 0.000 2.077 404 Q HA -0.269 4.076 4.340 0.008 0.000 0.206 404 Q C 1.903 177.802 176.000 -0.168 0.000 0.989 404 Q CA 1.912 57.655 55.803 -0.100 0.000 0.853 404 Q CB -0.405 28.344 28.738 0.017 0.000 0.907 404 Q HN 0.418 nan 8.270 nan 0.000 0.418 405 N N 0.393 118.967 118.700 -0.210 0.000 2.166 405 N HA -0.133 4.612 4.740 0.008 0.000 0.186 405 N C 1.539 176.948 175.510 -0.167 0.000 1.019 405 N CA 1.310 54.240 53.050 -0.200 0.000 0.856 405 N CB -0.474 37.847 38.487 -0.278 0.000 0.993 405 N HN 0.274 nan 8.380 nan 0.000 0.426 406 A N 1.297 124.010 122.820 -0.178 0.000 1.883 406 A HA -0.079 4.246 4.320 0.008 0.000 0.217 406 A C 2.297 179.720 177.584 -0.268 0.000 1.186 406 A CA 1.023 52.952 52.037 -0.180 0.000 0.624 406 A CB -0.785 18.139 19.000 -0.127 0.000 0.822 406 A HN 0.217 nan 8.150 nan 0.000 0.444 407 L N -0.810 120.200 121.223 -0.355 0.000 2.017 407 L HA -0.164 4.181 4.340 0.008 0.000 0.208 407 L C 2.476 179.227 176.870 -0.198 0.000 1.073 407 L CA 0.635 55.265 54.840 -0.351 0.000 0.745 407 L CB -0.657 41.267 42.059 -0.224 0.000 0.894 407 L HN 0.271 nan 8.230 nan 0.000 0.432 408 L N -0.302 120.856 121.223 -0.107 0.000 2.043 408 L HA -0.212 4.133 4.340 0.008 0.000 0.212 408 L C 2.539 179.369 176.870 -0.067 0.000 1.075 408 L CA 1.637 56.456 54.840 -0.036 0.000 0.752 408 L CB -1.083 40.956 42.059 -0.035 0.000 0.891 408 L HN 0.089 nan 8.230 nan 0.000 0.432 409 V N -0.643 119.200 119.914 -0.119 0.000 2.323 409 V HA -0.228 3.897 4.120 0.008 0.000 0.244 409 V C 2.737 178.732 176.094 -0.166 0.000 1.041 409 V CA 1.589 63.824 62.300 -0.109 0.000 1.025 409 V CB -0.568 31.197 31.823 -0.097 0.000 0.656 409 V HN 0.438 nan 8.190 nan 0.000 0.451 410 R N -0.738 119.580 120.500 -0.303 0.000 2.096 410 R HA -0.218 4.127 4.340 0.008 0.000 0.240 410 R C 2.334 178.375 176.300 -0.433 0.000 1.139 410 R CA 2.305 58.137 56.100 -0.447 0.000 0.952 410 R CB -0.351 29.508 30.300 -0.736 0.000 0.854 410 R HN 0.544 nan 8.270 nan 0.000 0.436 411 Y N -0.110 120.150 120.300 -0.066 0.000 2.337 411 Y HA 0.015 4.570 4.550 0.009 0.000 0.293 411 Y C 2.517 178.380 175.900 -0.061 0.000 1.123 411 Y CA 1.202 59.268 58.100 -0.057 0.000 1.201 411 Y CB -0.543 37.877 38.460 -0.066 0.000 1.011 411 Y HN 0.061 nan 8.280 nan 0.000 0.545 412 T N -0.063 114.514 114.554 0.038 0.000 2.867 412 T HA -0.139 4.216 4.350 0.008 0.000 0.268 412 T C 1.788 176.448 174.700 -0.065 0.000 1.057 412 T CA 1.318 63.409 62.100 -0.015 0.000 1.136 412 T CB -0.114 68.748 68.868 -0.009 0.000 0.874 412 T HN 0.283 nan 8.240 nan 0.000 0.466 413 K N 0.679 121.046 120.400 -0.054 0.000 2.155 413 K HA 0.030 4.355 4.320 0.008 0.000 0.203 413 K C 2.337 178.912 176.600 -0.042 0.000 1.052 413 K CA 0.871 57.129 56.287 -0.049 0.000 0.948 413 K CB 0.045 32.519 32.500 -0.045 0.000 0.728 413 K HN 0.238 nan 8.250 nan 0.000 0.448 414 K N 0.165 120.557 120.400 -0.015 0.000 2.044 414 K HA -0.001 4.324 4.320 0.008 0.000 0.204 414 K C 0.275 176.876 176.600 0.002 0.000 1.049 414 K CA 0.813 57.114 56.287 0.024 0.000 0.945 414 K CB 0.562 33.127 32.500 0.109 0.000 0.724 414 K HN -0.126 nan 8.250 nan 0.000 0.440 415 V N 2.113 122.022 119.914 -0.007 0.000 2.467 415 V HA 0.146 4.271 4.120 0.008 0.000 0.260 415 V C -2.421 173.600 176.094 -0.122 0.000 0.963 415 V CA -1.110 61.161 62.300 -0.048 0.000 0.856 415 V CB 1.128 32.951 31.823 -0.000 0.000 1.087 415 V HN 0.041 nan 8.190 nan 0.000 0.467 416 P HA -0.038 nan 4.420 nan 0.000 0.229 416 P C 1.296 178.429 177.300 -0.278 0.000 1.160 416 P CA 0.768 63.598 63.100 -0.450 0.000 0.777 416 P CB 0.388 31.316 31.700 -1.287 0.000 0.814 417 Q N -0.556 119.141 119.800 -0.171 0.000 2.291 417 Q HA -0.024 4.321 4.340 0.008 0.000 0.205 417 Q C 0.712 176.724 176.000 0.019 0.000 0.970 417 Q CA 0.527 56.317 55.803 -0.022 0.000 0.876 417 Q CB -1.027 27.732 28.738 0.034 0.000 0.935 417 Q HN 0.114 nan 8.270 nan 0.000 0.455 418 V N 1.705 121.627 119.914 0.013 0.000 2.872 418 V HA -0.008 4.117 4.120 0.008 0.000 0.307 418 V C 0.576 176.690 176.094 0.032 0.000 1.072 418 V CA -0.093 62.236 62.300 0.048 0.000 1.148 418 V CB 0.977 32.825 31.823 0.042 0.000 0.954 418 V HN 0.344 nan 8.190 nan 0.000 0.490 419 S N 2.581 118.306 115.700 0.042 0.000 2.548 419 S HA 0.085 4.560 4.470 0.008 0.000 0.277 419 S C 1.166 175.779 174.600 0.023 0.000 1.315 419 S CA 0.084 58.301 58.200 0.029 0.000 1.050 419 S CB 1.134 64.350 63.200 0.026 0.000 0.918 419 S HN 0.775 nan 8.310 nan 0.000 0.497 420 T N 4.771 119.336 114.554 0.018 0.000 2.624 420 T HA -0.083 4.272 4.350 0.008 0.000 0.268 420 T C -0.888 173.822 174.700 0.016 0.000 1.041 420 T CA 2.120 64.229 62.100 0.016 0.000 1.159 420 T CB -1.742 67.130 68.868 0.007 0.000 0.863 420 T HN 0.613 nan 8.240 nan 0.000 0.434 421 P HA -0.106 nan 4.420 nan 0.000 0.216 421 P C 1.603 178.913 177.300 0.017 0.000 1.154 421 P CA 1.428 64.538 63.100 0.016 0.000 0.865 421 P CB -0.289 31.419 31.700 0.014 0.000 0.789 422 T N -0.806 113.759 114.554 0.017 0.000 2.812 422 T HA -0.038 4.317 4.350 0.008 0.000 0.264 422 T C 1.762 176.462 174.700 0.001 0.000 1.042 422 T CA 0.900 63.007 62.100 0.012 0.000 1.140 422 T CB -0.820 68.063 68.868 0.024 0.000 0.870 422 T HN 0.055 nan 8.240 nan 0.000 0.445 423 L N 0.708 121.937 121.223 0.010 0.000 2.046 423 L HA -0.092 4.253 4.340 0.008 0.000 0.208 423 L C 2.642 179.522 176.870 0.017 0.000 1.077 423 L CA 0.906 55.754 54.840 0.014 0.000 0.747 423 L CB -0.661 41.415 42.059 0.029 0.000 0.896 423 L HN 0.142 nan 8.230 nan 0.000 0.432 424 V N -0.237 119.690 119.914 0.021 0.000 2.307 424 V HA -0.255 3.870 4.120 0.008 0.000 0.245 424 V C 2.409 178.517 176.094 0.024 0.000 1.045 424 V CA 1.774 64.092 62.300 0.029 0.000 1.024 424 V CB -0.411 31.434 31.823 0.037 0.000 0.651 424 V HN 0.463 nan 8.190 nan 0.000 0.449 425 E N -0.266 119.942 120.200 0.015 0.000 2.047 425 E HA -0.164 4.191 4.350 0.008 0.000 0.191 425 E C 2.285 178.879 176.600 -0.011 0.000 0.987 425 E CA 1.471 57.877 56.400 0.010 0.000 0.799 425 E CB -0.233 29.473 29.700 0.009 0.000 0.752 425 E HN 0.447 nan 8.360 nan 0.000 0.449 426 V N 1.344 121.235 119.914 -0.038 0.000 2.270 426 V HA -0.243 3.882 4.120 0.008 0.000 0.245 426 V C 2.345 178.393 176.094 -0.078 0.000 1.043 426 V CA 1.949 64.195 62.300 -0.090 0.000 1.014 426 V CB -0.457 31.269 31.823 -0.163 0.000 0.645 426 V HN 0.197 nan 8.190 nan 0.000 0.447 427 S N -0.447 115.232 115.700 -0.035 0.000 2.359 427 S HA -0.225 4.250 4.470 0.008 0.000 0.224 427 S C 2.078 176.679 174.600 0.001 0.000 1.035 427 S CA 1.552 59.756 58.200 0.006 0.000 1.018 427 S CB -0.378 62.849 63.200 0.044 0.000 0.876 427 S HN 0.489 nan 8.310 nan 0.000 0.448 428 R N 1.206 121.717 120.500 0.019 0.000 2.091 428 R HA -0.038 4.307 4.340 0.008 0.000 0.238 428 R C 1.939 178.261 176.300 0.037 0.000 1.136 428 R CA 1.467 57.594 56.100 0.045 0.000 0.959 428 R CB -0.334 30.001 30.300 0.059 0.000 0.856 428 R HN 0.342 nan 8.270 nan 0.000 0.437 429 N N 0.349 119.057 118.700 0.013 0.000 2.171 429 N HA -0.107 4.638 4.740 0.008 0.000 0.184 429 N C 1.610 177.122 175.510 0.003 0.000 1.021 429 N CA 0.760 53.817 53.050 0.012 0.000 0.854 429 N CB -0.254 38.233 38.487 -0.001 0.000 0.994 429 N HN 0.027 nan 8.380 nan 0.000 0.426 430 L N 0.988 122.196 121.223 -0.025 0.000 2.042 430 L HA -0.061 4.284 4.340 0.008 0.000 0.210 430 L C 2.220 179.105 176.870 0.026 0.000 1.076 430 L CA 1.592 56.416 54.840 -0.027 0.000 0.749 430 L CB -1.362 40.662 42.059 -0.058 0.000 0.893 430 L HN 0.199 nan 8.230 nan 0.000 0.432 431 G N -1.742 107.082 108.800 0.040 0.000 2.404 431 G HA2 -0.257 3.708 3.960 0.008 0.000 0.215 431 G HA3 -0.257 3.708 3.960 0.008 0.000 0.215 431 G C 1.850 176.825 174.900 0.125 0.000 1.174 431 G CA 0.827 46.027 45.100 0.166 0.000 0.780 431 G HN 0.265 nan 8.290 nan 0.000 0.537 432 K N -0.203 120.235 120.400 0.064 0.000 2.074 432 K HA -0.080 4.245 4.320 0.008 0.000 0.209 432 K C 2.816 179.362 176.600 -0.090 0.000 1.048 432 K CA 1.144 57.440 56.287 0.014 0.000 0.926 432 K CB -0.926 31.591 32.500 0.029 0.000 0.713 432 K HN 0.255 nan 8.250 nan 0.000 0.444 433 V N 0.346 120.212 119.914 -0.080 0.000 2.332 433 V HA -0.215 3.910 4.120 0.008 0.000 0.248 433 V C 2.607 178.522 176.094 -0.298 0.000 1.055 433 V CA 2.225 64.419 62.300 -0.178 0.000 1.038 433 V CB -1.245 30.540 31.823 -0.063 0.000 0.651 433 V HN 0.650 nan 8.190 nan 0.000 0.450 434 G N -0.121 108.523 108.800 -0.259 0.000 2.440 434 G HA2 -0.324 3.641 3.960 0.008 0.000 0.218 434 G HA3 -0.324 3.641 3.960 0.008 0.000 0.218 434 G C 1.880 176.156 174.900 -1.040 0.000 1.154 434 G CA 1.523 46.246 45.100 -0.628 0.000 0.767 434 G HN 0.663 nan 8.290 nan 0.000 0.552 435 S N 0.452 115.726 115.700 -0.711 0.000 2.414 435 S HA 0.090 4.565 4.470 0.008 0.000 0.227 435 S C 2.387 176.796 174.600 -0.318 0.000 1.022 435 S CA 1.790 59.730 58.200 -0.432 0.000 0.958 435 S CB -0.254 62.924 63.200 -0.037 0.000 0.797 435 S HN 0.577 nan 8.310 nan 0.000 0.493 436 K N 0.410 120.582 120.400 -0.380 0.000 2.148 436 K HA 0.119 4.444 4.320 0.008 0.000 0.204 436 K C 2.138 178.388 176.600 -0.583 0.000 1.050 436 K CA 1.373 57.394 56.287 -0.443 0.000 0.942 436 K CB -1.417 30.686 32.500 -0.663 0.000 0.724 436 K HN 0.697 nan 8.250 nan 0.000 0.446 437 c N -1.536 116.709 118.600 -0.592 0.000 2.689 437 c HA 0.121 4.696 4.570 0.008 0.000 0.336 437 c C 2.710 176.527 174.090 -0.454 0.000 1.304 437 c CA 0.026 55.982 56.329 -0.622 0.000 1.860 437 c CB -0.359 41.890 42.510 -0.435 0.000 2.405 437 c HN 0.754 nan 8.230 nan 0.000 0.557 438 c N 1.481 119.855 118.600 -0.376 0.000 2.448 438 c HA 0.012 4.587 4.570 0.008 0.000 0.280 438 c C 3.069 177.136 174.090 -0.038 0.000 1.398 438 c CA 1.479 57.694 56.329 -0.190 0.000 1.774 438 c CB -1.447 40.949 42.510 -0.191 0.000 1.888 438 c HN 0.738 nan 8.230 nan 0.000 0.519 439 K N 0.699 121.080 120.400 -0.031 0.000 2.089 439 K HA -0.196 4.129 4.320 0.008 0.000 0.210 439 K C 0.734 177.447 176.600 0.189 0.000 1.048 439 K CA 1.416 57.765 56.287 0.104 0.000 0.926 439 K CB -1.319 31.267 32.500 0.145 0.000 0.714 439 K HN 0.828 nan 8.250 nan 0.000 0.448 440 H N 0.419 119.467 119.070 -0.037 0.000 2.679 440 H HA 0.179 4.739 4.556 0.008 0.000 0.369 440 H C -2.085 173.232 175.328 -0.018 0.000 1.178 440 H CA -2.133 53.899 56.048 -0.028 0.000 1.419 440 H CB 1.047 30.789 29.762 -0.035 0.000 1.458 440 H HN 0.334 nan 8.280 nan 0.000 0.605 441 P HA -0.043 nan 4.420 nan 0.000 0.274 441 P C 0.459 177.794 177.300 0.060 0.000 1.256 441 P CA -0.287 62.848 63.100 0.058 0.000 0.795 441 P CB 0.807 32.523 31.700 0.026 0.000 1.038 442 E N 0.337 120.564 120.200 0.044 0.000 2.492 442 E HA -0.191 4.164 4.350 0.008 0.000 0.204 442 E C 1.253 177.887 176.600 0.057 0.000 1.073 442 E CA 0.814 57.243 56.400 0.047 0.000 0.887 442 E CB -0.253 29.472 29.700 0.042 0.000 0.813 442 E HN 0.452 nan 8.360 nan 0.000 0.562 443 A N 0.461 123.310 122.820 0.047 0.000 1.924 443 A HA 0.059 4.384 4.320 0.008 0.000 0.211 443 A C 2.166 179.780 177.584 0.050 0.000 1.198 443 A CA 1.179 53.239 52.037 0.039 0.000 0.657 443 A CB -0.166 18.839 19.000 0.007 0.000 0.852 443 A HN 0.231 nan 8.150 nan 0.000 0.454 444 K N 0.093 120.534 120.400 0.068 0.000 2.358 444 K HA 0.291 4.616 4.320 0.008 0.000 0.197 444 K C 1.778 178.452 176.600 0.123 0.000 1.025 444 K CA 0.401 56.749 56.287 0.101 0.000 1.104 444 K CB -0.338 32.236 32.500 0.124 0.000 0.855 444 K HN 0.530 nan 8.250 nan 0.000 0.531 445 R N -0.667 119.881 120.500 0.081 0.000 2.062 445 R HA 0.167 4.512 4.340 0.008 0.000 0.226 445 R C 2.427 178.736 176.300 0.015 0.000 1.125 445 R CA 1.458 57.574 56.100 0.025 0.000 0.966 445 R CB -0.216 30.090 30.300 0.011 0.000 0.861 445 R HN 0.464 nan 8.270 nan 0.000 0.433 446 M N 1.070 120.694 119.600 0.039 0.000 2.086 446 M HA -0.072 4.413 4.480 0.008 0.000 0.261 446 M C -0.981 175.341 176.300 0.038 0.000 1.067 446 M CA 1.763 57.082 55.300 0.032 0.000 1.116 446 M CB -0.541 32.085 32.600 0.044 0.000 1.348 446 M HN -0.074 nan 8.290 nan 0.000 0.407 447 P HA -0.083 nan 4.420 nan 0.000 0.223 447 P C 1.546 178.891 177.300 0.074 0.000 1.151 447 P CA 1.001 64.131 63.100 0.049 0.000 0.787 447 P CB -0.412 31.311 31.700 0.039 0.000 0.788 448 c N -0.651 117.993 118.600 0.074 0.000 2.492 448 c HA 0.259 4.834 4.570 0.008 0.000 0.279 448 c C 2.768 176.938 174.090 0.133 0.000 1.335 448 c CA 0.995 57.388 56.329 0.107 0.000 1.734 448 c CB -1.576 40.910 42.510 -0.040 0.000 2.027 448 c HN 0.199 nan 8.230 nan 0.000 0.496 449 A N 0.693 123.534 122.820 0.035 0.000 1.865 449 A HA -0.245 4.080 4.320 0.008 0.000 0.217 449 A C 2.196 179.823 177.584 0.073 0.000 1.191 449 A CA 2.116 54.171 52.037 0.030 0.000 0.623 449 A CB -1.158 17.839 19.000 -0.005 0.000 0.826 449 A HN 0.809 nan 8.150 nan 0.000 0.444 450 E N -0.203 120.030 120.200 0.056 0.000 2.065 450 E HA -0.320 4.035 4.350 0.008 0.000 0.201 450 E C 1.511 178.144 176.600 0.054 0.000 1.016 450 E CA 1.813 58.240 56.400 0.045 0.000 0.818 450 E CB -0.300 29.424 29.700 0.040 0.000 0.749 450 E HN 0.536 nan 8.360 nan 0.000 0.453 451 D N -0.441 120.004 120.400 0.075 0.000 2.127 451 D HA -0.201 4.444 4.640 0.008 0.000 0.190 451 D C 1.898 178.158 176.300 -0.067 0.000 1.000 451 D CA 1.620 55.618 54.000 -0.003 0.000 0.839 451 D CB -0.655 40.129 40.800 -0.027 0.000 0.955 451 D HN 0.396 nan 8.370 nan 0.000 0.446 452 Y N -0.141 120.145 120.300 -0.024 0.000 2.263 452 Y HA -0.017 4.539 4.550 0.009 0.000 0.292 452 Y C 2.326 178.195 175.900 -0.051 0.000 1.130 452 Y CA 0.154 58.233 58.100 -0.035 0.000 1.179 452 Y CB -0.198 38.234 38.460 -0.047 0.000 0.998 452 Y HN -0.072 nan 8.280 nan 0.000 0.532 453 L N -0.276 121.000 121.223 0.089 0.000 2.093 453 L HA -0.222 4.123 4.340 0.008 0.000 0.208 453 L C 2.640 179.482 176.870 -0.048 0.000 1.085 453 L CA 1.827 56.666 54.840 -0.002 0.000 0.755 453 L CB -0.670 41.383 42.059 -0.010 0.000 0.904 453 L HN 0.288 nan 8.230 nan 0.000 0.435 454 S N -1.080 114.600 115.700 -0.034 0.000 2.348 454 S HA -0.194 4.281 4.470 0.008 0.000 0.221 454 S C 1.971 176.533 174.600 -0.064 0.000 1.033 454 S CA 1.515 59.686 58.200 -0.049 0.000 1.010 454 S CB -1.377 61.796 63.200 -0.044 0.000 0.891 454 S HN 0.298 nan 8.310 nan 0.000 0.442 455 V N 0.866 120.741 119.914 -0.065 0.000 2.295 455 V HA -0.083 4.042 4.120 0.008 0.000 0.246 455 V C 2.496 178.552 176.094 -0.063 0.000 1.049 455 V CA 1.526 63.788 62.300 -0.063 0.000 1.024 455 V CB -1.531 30.251 31.823 -0.068 0.000 0.648 455 V HN 0.404 nan 8.190 nan 0.000 0.447 456 V N -0.088 119.788 119.914 -0.065 0.000 2.392 456 V HA -0.229 3.896 4.120 0.008 0.000 0.249 456 V C 2.588 178.590 176.094 -0.152 0.000 1.059 456 V CA 2.156 64.404 62.300 -0.086 0.000 1.051 456 V CB -0.662 31.113 31.823 -0.081 0.000 0.658 456 V HN 0.420 nan 8.190 nan 0.000 0.455 457 L N -0.020 121.091 121.223 -0.186 0.000 2.072 457 L HA -0.089 4.256 4.340 0.008 0.000 0.205 457 L C 2.168 178.954 176.870 -0.141 0.000 1.079 457 L CA 2.022 56.693 54.840 -0.282 0.000 0.752 457 L CB -1.297 40.594 42.059 -0.281 0.000 0.906 457 L HN 0.409 nan 8.230 nan 0.000 0.436 458 N N -0.987 117.672 118.700 -0.069 0.000 2.142 458 N HA -0.236 4.509 4.740 0.008 0.000 0.186 458 N C 1.905 177.407 175.510 -0.013 0.000 1.023 458 N CA 1.089 54.129 53.050 -0.017 0.000 0.852 458 N CB -0.063 38.413 38.487 -0.018 0.000 0.998 458 N HN 0.390 nan 8.380 nan 0.000 0.424 459 Q N 0.025 119.804 119.800 -0.034 0.000 2.077 459 Q HA -0.230 4.115 4.340 0.008 0.000 0.206 459 Q C 2.027 178.020 176.000 -0.012 0.000 0.989 459 Q CA 1.624 57.415 55.803 -0.019 0.000 0.853 459 Q CB -0.308 28.414 28.738 -0.027 0.000 0.907 459 Q HN 0.472 nan 8.270 nan 0.000 0.418 460 L N 0.670 121.863 121.223 -0.049 0.000 2.012 460 L HA -0.193 4.152 4.340 0.008 0.000 0.210 460 L C 2.410 179.316 176.870 0.059 0.000 1.073 460 L CA 2.007 56.827 54.840 -0.034 0.000 0.748 460 L CB -1.064 40.904 42.059 -0.151 0.000 0.891 460 L HN 0.403 nan 8.230 nan 0.000 0.431 461 c N -1.555 117.090 118.600 0.076 0.000 2.413 461 c HA -0.155 4.420 4.570 0.008 0.000 0.276 461 c C 2.731 176.896 174.090 0.126 0.000 1.236 461 c CA 0.980 57.396 56.329 0.145 0.000 1.735 461 c CB -0.908 41.685 42.510 0.139 0.000 2.031 461 c HN 0.528 nan 8.230 nan 0.000 0.474 462 V N 0.906 120.862 119.914 0.071 0.000 2.233 462 V HA -0.265 3.860 4.120 0.008 0.000 0.247 462 V C 2.362 178.489 176.094 0.055 0.000 1.050 462 V CA 2.182 64.513 62.300 0.050 0.000 1.010 462 V CB -0.767 31.072 31.823 0.027 0.000 0.637 462 V HN 0.550 nan 8.190 nan 0.000 0.444 463 L N -0.548 120.708 121.223 0.055 0.000 2.089 463 L HA -0.298 4.047 4.340 0.008 0.000 0.213 463 L C 2.581 179.498 176.870 0.079 0.000 1.079 463 L CA 2.154 57.026 54.840 0.054 0.000 0.758 463 L CB -0.792 41.295 42.059 0.048 0.000 0.891 463 L HN 0.533 nan 8.230 nan 0.000 0.433 464 H N -0.166 118.917 119.070 0.021 0.000 2.415 464 H HA -0.095 4.466 4.556 0.008 0.000 0.297 464 H C 2.206 177.545 175.328 0.018 0.000 1.048 464 H CA 1.373 57.437 56.048 0.026 0.000 1.365 464 H CB 0.451 30.241 29.762 0.047 0.000 1.421 464 H HN 0.429 nan 8.280 nan 0.000 0.533 465 E N 1.271 121.505 120.200 0.058 0.000 2.033 465 E HA -0.153 4.202 4.350 0.008 0.000 0.199 465 E C 1.924 178.486 176.600 -0.063 0.000 1.011 465 E CA 1.641 58.041 56.400 -0.001 0.000 0.815 465 E CB -0.669 29.047 29.700 0.027 0.000 0.755 465 E HN 0.258 nan 8.360 nan 0.000 0.451 466 K N 0.722 121.097 120.400 -0.042 0.000 3.226 466 K HA 0.336 4.661 4.320 0.008 0.000 0.268 466 K C -0.307 176.255 176.600 -0.063 0.000 1.217 466 K CA 0.638 56.899 56.287 -0.043 0.000 1.242 466 K CB -0.796 31.692 32.500 -0.020 0.000 1.389 466 K HN 0.752 nan 8.250 nan 0.000 0.406 467 T N -1.927 112.557 114.554 -0.117 0.000 5.189 467 T HA 0.060 4.415 4.350 0.008 0.000 0.158 467 T C -2.954 171.588 174.700 -0.262 0.000 0.704 467 T CA -1.258 60.763 62.100 -0.131 0.000 0.679 467 T CB -0.742 68.080 68.868 -0.077 0.000 0.712 467 T HN 0.123 nan 8.240 nan 0.000 0.321 468 P HA 0.382 nan 4.420 nan 0.000 0.266 468 P C 0.464 177.617 177.300 -0.245 0.000 1.193 468 P CA -0.089 62.747 63.100 -0.440 0.000 0.770 468 P CB 1.073 32.653 31.700 -0.200 0.000 0.836 469 V N 0.060 119.888 119.914 -0.144 0.000 3.071 469 V HA 0.082 4.207 4.120 0.008 0.000 0.244 469 V C 0.227 176.419 176.094 0.163 0.000 1.644 469 V CA 0.564 62.897 62.300 0.054 0.000 1.090 469 V CB 0.773 32.643 31.823 0.079 0.000 0.981 469 V HN 0.560 nan 8.190 nan 0.000 0.422 470 S N 0.283 116.197 115.700 0.356 0.000 2.532 470 S HA 0.345 4.820 4.470 0.008 0.000 0.299 470 S C 0.482 175.165 174.600 0.139 0.000 1.105 470 S CA -0.052 58.260 58.200 0.187 0.000 1.018 470 S CB 1.699 64.953 63.200 0.091 0.000 1.021 470 S HN 0.530 nan 8.310 nan 0.000 0.483 471 D N 4.234 124.674 120.400 0.067 0.000 2.106 471 D HA -0.194 4.451 4.640 0.008 0.000 0.191 471 D C 1.706 177.998 176.300 -0.013 0.000 0.997 471 D CA 1.469 55.489 54.000 0.032 0.000 0.834 471 D CB -0.078 40.733 40.800 0.018 0.000 0.956 471 D HN 0.533 nan 8.370 nan 0.000 0.448 472 R N 0.301 120.775 120.500 -0.044 0.000 2.115 472 R HA 0.017 4.362 4.340 0.008 0.000 0.230 472 R C 2.372 178.550 176.300 -0.202 0.000 1.111 472 R CA 0.583 56.622 56.100 -0.101 0.000 0.976 472 R CB -0.317 29.935 30.300 -0.079 0.000 0.870 472 R HN 0.147 nan 8.270 nan 0.000 0.445 473 V N 0.890 120.665 119.914 -0.232 0.000 2.307 473 V HA -0.232 3.893 4.120 0.008 0.000 0.245 473 V C 2.288 178.164 176.094 -0.363 0.000 1.045 473 V CA 2.389 64.440 62.300 -0.415 0.000 1.024 473 V CB -0.616 30.807 31.823 -0.667 0.000 0.651 473 V HN 0.492 nan 8.190 nan 0.000 0.449 474 T N -1.277 113.192 114.554 -0.141 0.000 2.867 474 T HA -0.195 4.160 4.350 0.008 0.000 0.268 474 T C 1.889 176.554 174.700 -0.058 0.000 1.057 474 T CA 1.101 63.215 62.100 0.023 0.000 1.136 474 T CB -0.258 68.716 68.868 0.178 0.000 0.874 474 T HN 0.290 nan 8.240 nan 0.000 0.466 475 K N 0.780 121.124 120.400 -0.093 0.000 2.152 475 K HA -0.088 4.237 4.320 0.008 0.000 0.206 475 K C 2.087 178.585 176.600 -0.170 0.000 1.048 475 K CA 1.085 57.310 56.287 -0.104 0.000 0.933 475 K CB -0.699 31.743 32.500 -0.097 0.000 0.721 475 K HN 0.435 nan 8.250 nan 0.000 0.447 476 c N -0.275 118.137 118.600 -0.313 0.000 2.485 476 c HA 0.018 4.593 4.570 0.008 0.000 0.278 476 c C 2.714 176.623 174.090 -0.303 0.000 1.356 476 c CA 0.116 56.160 56.329 -0.474 0.000 1.747 476 c CB -0.705 41.114 42.510 -1.152 0.000 2.001 476 c HN 0.574 nan 8.230 nan 0.000 0.501 477 c N 0.862 119.353 118.600 -0.183 0.000 2.539 477 c HA 0.015 4.590 4.570 0.008 0.000 0.268 477 c C 2.298 176.402 174.090 0.023 0.000 1.395 477 c CA 1.431 57.755 56.329 -0.007 0.000 1.757 477 c CB -1.624 40.926 42.510 0.067 0.000 1.851 477 c HN 0.810 nan 8.230 nan 0.000 0.545 478 T N -2.707 111.846 114.554 -0.001 0.000 3.129 478 T HA 0.176 4.531 4.350 0.008 0.000 0.267 478 T C 0.039 174.765 174.700 0.043 0.000 1.018 478 T CA -0.016 62.102 62.100 0.029 0.000 0.903 478 T CB 0.190 69.067 68.868 0.015 0.000 1.067 478 T HN 0.522 nan 8.240 nan 0.000 0.549 479 E N 2.030 122.240 120.200 0.017 0.000 2.385 479 E HA 0.446 4.801 4.350 0.008 0.000 0.254 479 E C 0.069 176.704 176.600 0.058 0.000 1.228 479 E CA -0.567 55.846 56.400 0.022 0.000 0.956 479 E CB 0.833 30.514 29.700 -0.032 0.000 1.116 479 E HN 0.490 nan 8.360 nan 0.000 0.507 480 S N -0.459 115.252 115.700 0.017 0.000 2.579 480 S HA 0.044 4.519 4.470 0.008 0.000 0.275 480 S C 1.541 176.070 174.600 -0.119 0.000 1.345 480 S CA -0.018 58.124 58.200 -0.096 0.000 1.031 480 S CB 0.828 63.943 63.200 -0.142 0.000 0.892 480 S HN 0.608 nan 8.310 nan 0.000 0.529 481 L N 2.253 123.347 121.223 -0.216 0.000 2.187 481 L HA 0.003 4.348 4.340 0.008 0.000 0.213 481 L C 2.639 179.451 176.870 -0.097 0.000 1.100 481 L CA 1.970 56.728 54.840 -0.136 0.000 0.765 481 L CB -1.917 40.031 42.059 -0.185 0.000 0.904 481 L HN 0.822 nan 8.230 nan 0.000 0.437 482 V N 0.038 119.877 119.914 -0.125 0.000 2.515 482 V HA -0.192 3.933 4.120 0.008 0.000 0.250 482 V C 2.076 178.134 176.094 -0.060 0.000 1.058 482 V CA 1.920 64.167 62.300 -0.088 0.000 1.064 482 V CB -0.681 31.080 31.823 -0.103 0.000 0.675 482 V HN 0.859 nan 8.190 nan 0.000 0.461 483 N N -0.806 117.863 118.700 -0.053 0.000 2.220 483 N HA 0.082 4.827 4.740 0.008 0.000 0.195 483 N C 1.662 177.165 175.510 -0.012 0.000 1.123 483 N CA 0.067 53.097 53.050 -0.033 0.000 0.874 483 N CB -0.029 38.436 38.487 -0.037 0.000 0.995 483 N HN 0.400 nan 8.380 nan 0.000 0.498 484 R N 1.529 122.033 120.500 0.006 0.000 2.136 484 R HA -0.133 4.212 4.340 0.008 0.000 0.242 484 R C 2.158 178.565 176.300 0.179 0.000 1.131 484 R CA 1.688 57.833 56.100 0.074 0.000 0.937 484 R CB -0.013 30.346 30.300 0.100 0.000 0.863 484 R HN 0.043 nan 8.270 nan 0.000 0.435 485 R N -0.090 120.492 120.500 0.137 0.000 2.066 485 R HA -0.037 4.308 4.340 0.008 0.000 0.232 485 R C -0.859 175.514 176.300 0.123 0.000 1.131 485 R CA 1.360 57.551 56.100 0.153 0.000 0.955 485 R CB -1.226 29.110 30.300 0.058 0.000 0.851 485 R HN 0.275 nan 8.270 nan 0.000 0.432 486 P HA -0.181 nan 4.420 nan 0.000 0.216 486 P C 1.719 179.034 177.300 0.025 0.000 1.157 486 P CA 1.328 64.445 63.100 0.028 0.000 0.880 486 P CB -0.321 31.378 31.700 -0.003 0.000 0.791 487 c N -1.803 116.794 118.600 -0.006 0.000 2.413 487 c HA -0.182 4.393 4.570 0.008 0.000 0.277 487 c C 2.455 176.499 174.090 -0.077 0.000 1.228 487 c CA 0.783 57.065 56.329 -0.079 0.000 1.731 487 c CB -2.150 40.255 42.510 -0.176 0.000 2.042 487 c HN 0.068 nan 8.230 nan 0.000 0.468 488 F N 1.477 121.404 119.950 -0.038 0.000 2.154 488 F HA -0.125 4.407 4.527 0.008 0.000 0.301 488 F C 2.812 178.609 175.800 -0.004 0.000 1.087 488 F CA 2.129 60.103 58.000 -0.043 0.000 1.274 488 F CB -0.651 38.303 39.000 -0.077 0.000 1.009 488 F HN 0.181 nan 8.300 nan 0.000 0.485 489 S N -0.882 114.930 115.700 0.186 0.000 2.489 489 S HA 0.038 4.513 4.470 0.008 0.000 0.228 489 S C 2.042 176.693 174.600 0.085 0.000 0.995 489 S CA 0.656 58.935 58.200 0.132 0.000 0.934 489 S CB -0.304 62.952 63.200 0.093 0.000 0.771 489 S HN 0.328 nan 8.310 nan 0.000 0.522 490 A N 0.667 123.519 122.820 0.053 0.000 2.218 490 A HA 0.341 4.666 4.320 0.008 0.000 0.209 490 A C 0.653 178.250 177.584 0.022 0.000 1.168 490 A CA -0.078 51.973 52.037 0.024 0.000 0.804 490 A CB -0.225 18.774 19.000 -0.002 0.000 0.834 490 A HN 0.394 nan 8.150 nan 0.000 0.482 491 L N 1.309 122.557 121.223 0.041 0.000 2.490 491 L HA 0.074 4.419 4.340 0.008 0.000 0.274 491 L C 0.356 177.250 176.870 0.040 0.000 1.201 491 L CA 0.140 55.001 54.840 0.036 0.000 0.869 491 L CB 0.367 42.472 42.059 0.076 0.000 1.123 491 L HN 0.386 nan 8.230 nan 0.000 0.484 492 E N 1.554 121.768 120.200 0.022 0.000 2.250 492 E HA 0.308 4.663 4.350 0.008 0.000 0.269 492 E C -0.720 175.891 176.600 0.018 0.000 1.018 492 E CA -1.000 55.411 56.400 0.019 0.000 0.873 492 E CB 1.924 31.631 29.700 0.012 0.000 1.134 492 E HN 0.241 nan 8.360 nan 0.000 0.403 493 V N 2.276 122.196 119.914 0.010 0.000 2.644 493 V HA -0.121 4.004 4.120 0.008 0.000 0.305 493 V C 0.384 176.489 176.094 0.019 0.000 1.053 493 V CA 0.620 62.924 62.300 0.007 0.000 1.186 493 V CB 0.317 32.141 31.823 0.002 0.000 0.895 493 V HN 0.650 nan 8.190 nan 0.000 0.490 494 D N 4.426 124.839 120.400 0.021 0.000 2.402 494 D HA 0.072 4.717 4.640 0.008 0.000 0.235 494 D C 1.031 177.383 176.300 0.086 0.000 1.226 494 D CA 0.012 54.040 54.000 0.046 0.000 0.918 494 D CB 0.732 41.552 40.800 0.033 0.000 1.043 494 D HN 0.675 nan 8.370 nan 0.000 0.506 495 E N 1.352 121.591 120.200 0.065 0.000 2.427 495 E HA -0.090 4.265 4.350 0.008 0.000 0.196 495 E C 1.326 177.969 176.600 0.073 0.000 1.028 495 E CA 0.421 56.858 56.400 0.062 0.000 0.864 495 E CB 0.405 30.127 29.700 0.036 0.000 0.813 495 E HN 0.328 nan 8.360 nan 0.000 0.514 496 T N -0.333 114.274 114.554 0.089 0.000 3.067 496 T HA -0.093 4.262 4.350 0.008 0.000 0.257 496 T C 0.040 174.802 174.700 0.104 0.000 1.105 496 T CA -0.104 62.043 62.100 0.077 0.000 1.104 496 T CB -0.093 68.816 68.868 0.068 0.000 0.925 496 T HN 0.132 nan 8.240 nan 0.000 0.498 497 Y N 3.726 124.034 120.300 0.013 0.000 2.465 497 Y HA 0.406 4.961 4.550 0.008 0.000 0.331 497 Y C 0.016 175.925 175.900 0.016 0.000 1.102 497 Y CA -1.539 56.572 58.100 0.019 0.000 1.358 497 Y CB 0.419 38.894 38.460 0.024 0.000 1.213 497 Y HN 0.006 nan 8.280 nan 0.000 0.525 498 V N 5.842 125.382 119.914 -0.624 0.000 2.546 498 V HA 0.542 4.667 4.120 0.008 0.000 0.284 498 V C -2.541 173.071 176.094 -0.803 0.000 1.050 498 V CA -2.581 59.402 62.300 -0.529 0.000 0.981 498 V CB 0.636 32.301 31.823 -0.263 0.000 0.990 498 V HN 0.747 nan 8.190 nan 0.000 0.474 499 P HA 0.123 nan 4.420 nan 0.000 0.264 499 P C -0.374 176.858 177.300 -0.114 0.000 1.183 499 P CA 0.076 63.029 63.100 -0.244 0.000 0.763 499 P CB 0.334 31.940 31.700 -0.156 0.000 0.807 500 K N 2.162 122.601 120.400 0.065 0.000 2.258 500 K HA 0.068 4.393 4.320 0.008 0.000 0.264 500 K C 0.395 177.167 176.600 0.285 0.000 1.007 500 K CA -0.288 56.101 56.287 0.169 0.000 0.941 500 K CB 0.387 33.032 32.500 0.240 0.000 0.966 500 K HN 0.330 nan 8.250 nan 0.000 0.480 501 E N 2.297 122.618 120.200 0.203 0.000 2.349 501 E HA 0.000 4.355 4.350 0.008 0.000 0.265 501 E C 0.317 177.019 176.600 0.170 0.000 1.064 501 E CA 0.082 56.616 56.400 0.223 0.000 0.886 501 E CB 0.467 30.245 29.700 0.130 0.000 1.036 501 E HN 0.540 nan 8.360 nan 0.000 0.413 502 F N 4.123 124.043 119.950 -0.049 0.000 2.065 502 F HA -0.263 4.269 4.527 0.009 0.000 0.298 502 F C 0.826 176.597 175.800 -0.048 0.000 1.112 502 F CA 1.673 59.496 58.000 -0.295 0.000 1.212 502 F CB 0.119 38.979 39.000 -0.233 0.000 0.975 502 F HN 0.650 nan 8.300 nan 0.000 0.476 503 N N -0.190 118.250 118.700 -0.435 0.000 2.456 503 N HA -0.232 4.513 4.740 0.008 0.000 0.297 503 N C 0.481 175.454 175.510 -0.896 0.000 1.441 503 N CA 0.490 53.229 53.050 -0.519 0.000 0.649 503 N CB -0.297 38.001 38.487 -0.315 0.000 0.983 503 N HN 0.586 nan 8.380 nan 0.000 0.488 504 A N 3.897 126.289 122.820 -0.715 0.000 1.877 504 A HA -0.106 4.219 4.320 0.008 0.000 0.216 504 A C 2.150 179.563 177.584 -0.285 0.000 1.186 504 A CA 2.686 54.440 52.037 -0.472 0.000 0.620 504 A CB -1.045 17.908 19.000 -0.079 0.000 0.822 504 A HN 1.034 nan 8.150 nan 0.000 0.443 505 E N -0.854 119.200 120.200 -0.244 0.000 2.233 505 E HA -0.228 4.127 4.350 0.008 0.000 0.199 505 E C 1.847 178.247 176.600 -0.333 0.000 1.004 505 E CA 2.119 58.395 56.400 -0.206 0.000 0.819 505 E CB -1.652 27.953 29.700 -0.157 0.000 0.738 505 E HN 0.616 nan 8.360 nan 0.000 0.478 506 T N -1.060 113.200 114.554 -0.489 0.000 3.067 506 T HA 0.189 4.544 4.350 0.008 0.000 0.261 506 T C 0.295 174.380 174.700 -1.024 0.000 1.110 506 T CA 0.663 62.319 62.100 -0.740 0.000 1.113 506 T CB -0.154 68.200 68.868 -0.857 0.000 0.917 506 T HN 0.464 nan 8.240 nan 0.000 0.499 507 F N 1.264 121.023 119.950 -0.318 0.000 2.764 507 F HA 0.328 4.861 4.527 0.009 0.000 0.310 507 F C 0.513 176.213 175.800 -0.168 0.000 1.124 507 F CA -0.662 57.243 58.000 -0.158 0.000 1.252 507 F CB 0.237 39.299 39.000 0.104 0.000 1.010 507 F HN -0.154 nan 8.300 nan 0.000 0.518 508 T N 0.612 114.946 114.554 -0.368 0.000 2.829 508 T HA 0.656 5.011 4.350 0.008 0.000 0.280 508 T C -0.705 173.609 174.700 -0.644 0.000 0.999 508 T CA -0.284 61.682 62.100 -0.223 0.000 0.983 508 T CB 1.625 70.438 68.868 -0.093 0.000 0.968 508 T HN -0.158 nan 8.240 nan 0.000 0.446 509 F N 0.427 120.300 119.950 -0.127 0.000 2.611 509 F HA 0.688 5.220 4.527 0.008 0.000 0.324 509 F C 0.257 175.548 175.800 -0.847 0.000 1.061 509 F CA -1.106 56.736 58.000 -0.263 0.000 0.954 509 F CB 1.880 40.955 39.000 0.125 0.000 1.301 509 F HN 0.584 nan 8.300 nan 0.000 0.482 510 H N -1.157 117.755 119.070 -0.262 0.000 2.946 510 H HA 0.556 5.117 4.556 0.008 0.000 0.365 510 H C 0.386 175.208 175.328 -0.843 0.000 1.197 510 H CA -0.487 55.287 56.048 -0.458 0.000 1.131 510 H CB 1.558 31.224 29.762 -0.161 0.000 1.849 510 H HN 0.644 nan 8.280 nan 0.000 0.555 511 A N 0.641 123.195 122.820 -0.443 0.000 2.093 511 A HA -0.272 4.053 4.320 0.008 0.000 0.222 511 A C 1.772 179.261 177.584 -0.158 0.000 1.162 511 A CA 2.092 53.981 52.037 -0.247 0.000 0.655 511 A CB -0.870 18.158 19.000 0.047 0.000 0.805 511 A HN 0.906 nan 8.150 nan 0.000 0.461 512 D N 0.069 120.401 120.400 -0.113 0.000 2.228 512 D HA -0.228 4.417 4.640 0.008 0.000 0.203 512 D C 1.789 178.068 176.300 -0.035 0.000 0.988 512 D CA 1.482 55.455 54.000 -0.045 0.000 0.864 512 D CB -0.525 40.264 40.800 -0.018 0.000 0.928 512 D HN 0.599 nan 8.370 nan 0.000 0.469 513 I N 0.662 121.187 120.570 -0.075 0.000 2.493 513 I HA -0.215 3.960 4.170 0.008 0.000 0.254 513 I C 1.755 177.882 176.117 0.016 0.000 1.160 513 I CA 0.680 61.977 61.300 -0.005 0.000 1.445 513 I CB -0.000 38.015 38.000 0.025 0.000 1.086 513 I HN 0.060 nan 8.210 nan 0.000 0.433 514 c N 0.480 119.089 118.600 0.014 0.000 2.422 514 c HA -0.092 4.483 4.570 0.008 0.000 0.286 514 c C 2.643 176.748 174.090 0.024 0.000 1.412 514 c CA 1.312 57.666 56.329 0.042 0.000 1.786 514 c CB -1.911 40.643 42.510 0.074 0.000 1.835 514 c HN 0.688 nan 8.230 nan 0.000 0.533 515 T N -2.398 112.167 114.554 0.018 0.000 3.022 515 T HA 0.265 4.620 4.350 0.008 0.000 0.250 515 T C 0.460 175.171 174.700 0.018 0.000 1.060 515 T CA 0.028 62.138 62.100 0.017 0.000 1.013 515 T CB -0.163 68.713 68.868 0.014 0.000 0.982 515 T HN 0.370 nan 8.240 nan 0.000 0.508 516 L N 2.685 123.921 121.223 0.022 0.000 2.473 516 L HA 0.282 4.627 4.340 0.008 0.000 0.268 516 L C 0.636 177.519 176.870 0.023 0.000 1.215 516 L CA -0.709 54.147 54.840 0.026 0.000 0.823 516 L CB 0.350 42.432 42.059 0.037 0.000 1.099 516 L HN 0.206 nan 8.230 nan 0.000 0.483 517 S N 0.821 116.536 115.700 0.024 0.000 2.571 517 S HA -0.120 4.355 4.470 0.008 0.000 0.298 517 S C 0.989 175.598 174.600 0.015 0.000 1.280 517 S CA -0.210 58.001 58.200 0.020 0.000 1.052 517 S CB 0.774 63.988 63.200 0.024 0.000 0.799 517 S HN 0.663 nan 8.310 nan 0.000 0.501 518 E N 2.653 122.854 120.200 0.003 0.000 2.070 518 E HA -0.223 4.132 4.350 0.008 0.000 0.197 518 E C 1.897 178.492 176.600 -0.008 0.000 1.004 518 E CA 1.929 58.321 56.400 -0.014 0.000 0.805 518 E CB -0.179 29.505 29.700 -0.028 0.000 0.744 518 E HN 0.681 nan 8.360 nan 0.000 0.451 519 K N -0.396 120.009 120.400 0.008 0.000 2.074 519 K HA -0.244 4.081 4.320 0.008 0.000 0.209 519 K C 2.276 178.902 176.600 0.044 0.000 1.048 519 K CA 2.195 58.498 56.287 0.027 0.000 0.926 519 K CB -0.221 32.298 32.500 0.031 0.000 0.713 519 K HN 0.247 nan 8.250 nan 0.000 0.444 520 E N 1.239 121.464 120.200 0.041 0.000 2.208 520 E HA -0.157 4.198 4.350 0.008 0.000 0.193 520 E C 1.858 178.499 176.600 0.068 0.000 0.988 520 E CA 1.101 57.533 56.400 0.053 0.000 0.828 520 E CB -0.433 29.294 29.700 0.046 0.000 0.763 520 E HN 0.457 nan 8.360 nan 0.000 0.478 521 R N -0.324 120.209 120.500 0.056 0.000 2.061 521 R HA -0.161 4.184 4.340 0.008 0.000 0.230 521 R C 2.713 179.074 176.300 0.102 0.000 1.140 521 R CA 1.736 57.879 56.100 0.073 0.000 0.940 521 R CB -0.259 30.063 30.300 0.036 0.000 0.839 521 R HN 0.518 nan 8.270 nan 0.000 0.429 522 Q N 0.277 120.112 119.800 0.059 0.000 2.082 522 Q HA -0.241 4.104 4.340 0.008 0.000 0.211 522 Q C 2.214 178.330 176.000 0.193 0.000 1.002 522 Q CA 2.368 58.240 55.803 0.115 0.000 0.868 522 Q CB -0.315 28.465 28.738 0.070 0.000 0.931 522 Q HN 0.447 nan 8.270 nan 0.000 0.414 523 I N 0.295 120.950 120.570 0.141 0.000 2.248 523 I HA -0.306 3.869 4.170 0.008 0.000 0.248 523 I C 2.326 178.524 176.117 0.135 0.000 1.107 523 I CA 1.094 62.471 61.300 0.127 0.000 1.373 523 I CB -0.154 37.901 38.000 0.091 0.000 1.055 523 I HN 0.106 nan 8.210 nan 0.000 0.418 524 K N 1.270 121.762 120.400 0.154 0.000 2.057 524 K HA -0.128 4.197 4.320 0.008 0.000 0.206 524 K C 1.974 178.723 176.600 0.248 0.000 1.050 524 K CA 1.345 57.746 56.287 0.191 0.000 0.935 524 K CB -0.003 32.629 32.500 0.220 0.000 0.715 524 K HN 0.199 nan 8.250 nan 0.000 0.439 525 K N 0.065 120.626 120.400 0.267 0.000 2.097 525 K HA -0.162 4.163 4.320 0.008 0.000 0.206 525 K C 2.246 178.929 176.600 0.139 0.000 1.049 525 K CA 1.479 57.913 56.287 0.244 0.000 0.933 525 K CB -0.109 32.610 32.500 0.365 0.000 0.717 525 K HN 0.264 nan 8.250 nan 0.000 0.442 526 Q N 0.376 120.274 119.800 0.164 0.000 2.083 526 Q HA -0.080 4.265 4.340 0.008 0.000 0.198 526 Q C 2.130 178.174 176.000 0.072 0.000 0.969 526 Q CA 1.564 57.431 55.803 0.106 0.000 0.838 526 Q CB -0.175 28.638 28.738 0.125 0.000 0.900 526 Q HN 0.295 nan 8.270 nan 0.000 0.436 527 T N 1.166 115.768 114.554 0.080 0.000 2.699 527 T HA -0.221 4.134 4.350 0.008 0.000 0.268 527 T C 1.895 176.614 174.700 0.030 0.000 1.036 527 T CA 1.429 63.557 62.100 0.047 0.000 1.147 527 T CB -0.277 68.616 68.868 0.042 0.000 0.862 527 T HN 0.404 nan 8.240 nan 0.000 0.446 528 A N 0.929 123.785 122.820 0.061 0.000 1.968 528 A HA 0.082 4.407 4.320 0.008 0.000 0.217 528 A C 2.211 179.867 177.584 0.120 0.000 1.169 528 A CA 1.004 53.084 52.037 0.072 0.000 0.638 528 A CB -0.642 18.474 19.000 0.194 0.000 0.812 528 A HN 0.406 nan 8.150 nan 0.000 0.446 529 L N 0.150 121.403 121.223 0.051 0.000 1.994 529 L HA -0.116 4.229 4.340 0.008 0.000 0.208 529 L C 2.351 179.269 176.870 0.081 0.000 1.071 529 L CA 2.127 56.994 54.840 0.045 0.000 0.745 529 L CB -0.809 41.249 42.059 -0.001 0.000 0.892 529 L HN 0.143 nan 8.230 nan 0.000 0.431 530 V N 0.217 120.168 119.914 0.062 0.000 2.252 530 V HA -0.298 3.827 4.120 0.008 0.000 0.249 530 V C 2.720 178.878 176.094 0.106 0.000 1.056 530 V CA 2.049 64.387 62.300 0.063 0.000 1.022 530 V CB -0.849 30.999 31.823 0.042 0.000 0.641 530 V HN 0.495 nan 8.190 nan 0.000 0.445 531 E N -0.231 120.033 120.200 0.108 0.000 2.097 531 E HA -0.258 4.097 4.350 0.008 0.000 0.196 531 E C 2.108 178.933 176.600 0.376 0.000 1.000 531 E CA 1.466 57.958 56.400 0.154 0.000 0.804 531 E CB -0.524 29.145 29.700 -0.052 0.000 0.740 531 E HN 0.512 nan 8.360 nan 0.000 0.454 532 L N 0.669 122.139 121.223 0.413 0.000 1.994 532 L HA -0.161 4.184 4.340 0.008 0.000 0.208 532 L C 2.358 179.373 176.870 0.242 0.000 1.071 532 L CA 1.403 56.463 54.840 0.367 0.000 0.745 532 L CB -0.559 41.633 42.059 0.222 0.000 0.892 532 L HN -0.092 nan 8.230 nan 0.000 0.431 533 V N -0.246 119.767 119.914 0.165 0.000 2.392 533 V HA -0.307 3.818 4.120 0.008 0.000 0.249 533 V C 2.560 178.764 176.094 0.182 0.000 1.059 533 V CA 2.103 64.477 62.300 0.122 0.000 1.051 533 V CB -0.819 31.044 31.823 0.067 0.000 0.658 533 V HN 0.465 nan 8.190 nan 0.000 0.455 534 K N -0.678 119.858 120.400 0.225 0.000 2.283 534 K HA -0.178 4.147 4.320 0.008 0.000 0.202 534 K C 2.107 178.934 176.600 0.378 0.000 1.048 534 K CA 1.411 57.891 56.287 0.322 0.000 0.948 534 K CB -0.165 32.489 32.500 0.256 0.000 0.742 534 K HN 0.624 nan 8.250 nan 0.000 0.458 535 H N 0.200 119.410 119.070 0.233 0.000 2.547 535 H HA 0.158 4.719 4.556 0.008 0.000 0.272 535 H C -0.162 175.235 175.328 0.116 0.000 0.971 535 H CA 0.607 56.770 56.048 0.192 0.000 1.245 535 H CB 0.660 30.585 29.762 0.272 0.000 1.440 535 H HN -0.230 nan 8.280 nan 0.000 0.540 536 K N 1.258 121.655 120.400 -0.005 0.000 3.029 536 K HA 0.173 4.498 4.320 0.008 0.000 0.169 536 K C -2.412 174.195 176.600 0.012 0.000 1.090 536 K CA -1.413 54.815 56.287 -0.099 0.000 0.883 536 K CB 1.631 34.061 32.500 -0.117 0.000 1.080 536 K HN 0.255 nan 8.250 nan 0.000 0.613 537 P HA -0.142 nan 4.420 nan 0.000 0.223 537 P C 0.627 177.963 177.300 0.059 0.000 1.144 537 P CA 0.877 64.053 63.100 0.126 0.000 0.783 537 P CB 0.509 32.372 31.700 0.272 0.000 0.771 538 K N -0.408 120.002 120.400 0.016 0.000 2.379 538 K HA 0.217 4.542 4.320 0.008 0.000 0.194 538 K C 1.242 177.836 176.600 -0.010 0.000 1.031 538 K CA -0.212 56.075 56.287 -0.000 0.000 1.037 538 K CB -0.677 31.812 32.500 -0.018 0.000 0.824 538 K HN 0.061 nan 8.250 nan 0.000 0.516 539 A N 1.266 124.078 122.820 -0.013 0.000 2.586 539 A HA 0.015 4.340 4.320 0.008 0.000 0.231 539 A C 0.955 178.532 177.584 -0.012 0.000 1.055 539 A CA 0.730 52.758 52.037 -0.016 0.000 0.756 539 A CB 0.040 19.033 19.000 -0.012 0.000 0.988 539 A HN 0.309 nan 8.150 nan 0.000 0.509 540 T N 0.648 115.194 114.554 -0.014 0.000 3.081 540 T HA 0.122 4.477 4.350 0.008 0.000 0.255 540 T C 0.943 175.635 174.700 -0.015 0.000 1.113 540 T CA 0.645 62.736 62.100 -0.013 0.000 1.082 540 T CB -0.185 68.675 68.868 -0.013 0.000 0.939 540 T HN 0.855 nan 8.240 nan 0.000 0.506 541 K N -0.728 119.664 120.400 -0.014 0.000 3.606 541 K HA -0.285 4.040 4.320 0.008 0.000 0.279 541 K C 1.673 178.267 176.600 -0.011 0.000 1.137 541 K CA 1.471 57.748 56.287 -0.016 0.000 1.058 541 K CB -1.721 30.765 32.500 -0.024 0.000 1.343 541 K HN 0.560 nan 8.250 nan 0.000 0.462 542 E N 1.545 121.740 120.200 -0.009 0.000 2.076 542 E HA -0.085 4.270 4.350 0.008 0.000 0.190 542 E C 1.737 178.334 176.600 -0.004 0.000 0.979 542 E CA 1.305 57.701 56.400 -0.006 0.000 0.807 542 E CB -0.349 29.347 29.700 -0.007 0.000 0.761 542 E HN 0.574 nan 8.360 nan 0.000 0.454 543 Q N -0.379 119.416 119.800 -0.008 0.000 2.079 543 Q HA 0.075 4.420 4.340 0.008 0.000 0.200 543 Q C 2.503 178.501 176.000 -0.003 0.000 0.974 543 Q CA 1.282 57.080 55.803 -0.008 0.000 0.840 543 Q CB -0.149 28.580 28.738 -0.015 0.000 0.898 543 Q HN 0.517 nan 8.270 nan 0.000 0.430 544 L N 0.640 121.862 121.223 -0.003 0.000 2.046 544 L HA -0.242 4.103 4.340 0.008 0.000 0.208 544 L C 2.869 179.746 176.870 0.011 0.000 1.077 544 L CA 1.612 56.453 54.840 0.002 0.000 0.747 544 L CB -0.935 41.121 42.059 -0.005 0.000 0.896 544 L HN 0.213 nan 8.230 nan 0.000 0.432 545 K N 0.622 121.027 120.400 0.009 0.000 1.987 545 K HA -0.213 4.112 4.320 0.008 0.000 0.216 545 K C 2.291 178.909 176.600 0.031 0.000 1.051 545 K CA 1.940 58.238 56.287 0.018 0.000 0.942 545 K CB -1.606 30.901 32.500 0.012 0.000 0.722 545 K HN 0.390 nan 8.250 nan 0.000 0.444 546 A N 0.355 123.188 122.820 0.022 0.000 1.909 546 A HA -0.165 4.160 4.320 0.008 0.000 0.221 546 A C 2.641 180.249 177.584 0.040 0.000 1.223 546 A CA 2.713 54.764 52.037 0.024 0.000 0.658 546 A CB -1.001 18.005 19.000 0.011 0.000 0.831 546 A HN 0.494 nan 8.150 nan 0.000 0.462 547 V N -0.363 119.574 119.914 0.038 0.000 2.244 547 V HA -0.331 3.794 4.120 0.008 0.000 0.244 547 V C 2.660 178.825 176.094 0.118 0.000 1.042 547 V CA 2.327 64.662 62.300 0.059 0.000 1.006 547 V CB -0.716 31.125 31.823 0.030 0.000 0.641 547 V HN 0.613 nan 8.190 nan 0.000 0.446 548 M N -0.140 119.518 119.600 0.097 0.000 2.108 548 M HA -0.266 4.219 4.480 0.008 0.000 0.257 548 M C 1.893 178.309 176.300 0.194 0.000 1.071 548 M CA 2.168 57.554 55.300 0.144 0.000 1.093 548 M CB -0.738 31.912 32.600 0.083 0.000 1.345 548 M HN 0.365 nan 8.290 nan 0.000 0.403 549 D N 0.215 120.690 120.400 0.125 0.000 2.117 549 D HA -0.120 4.525 4.640 0.008 0.000 0.198 549 D C 1.494 177.859 176.300 0.109 0.000 0.982 549 D CA 1.302 55.366 54.000 0.106 0.000 0.828 549 D CB -0.482 40.356 40.800 0.065 0.000 0.967 549 D HN 0.348 nan 8.370 nan 0.000 0.464 550 D N -0.789 119.676 120.400 0.108 0.000 2.144 550 D HA -0.121 4.524 4.640 0.008 0.000 0.199 550 D C 1.601 177.986 176.300 0.143 0.000 0.984 550 D CA 0.506 54.563 54.000 0.094 0.000 0.834 550 D CB -0.104 40.735 40.800 0.065 0.000 0.955 550 D HN 0.107 nan 8.370 nan 0.000 0.465 551 F N 0.786 120.776 119.950 0.066 0.000 2.146 551 F HA -0.062 4.470 4.527 0.008 0.000 0.298 551 F C 2.128 178.011 175.800 0.139 0.000 1.096 551 F CA 1.297 59.366 58.000 0.114 0.000 1.275 551 F CB -0.181 38.873 39.000 0.090 0.000 1.008 551 F HN -0.051 nan 8.300 nan 0.000 0.480 552 A N 0.454 123.367 122.820 0.154 0.000 1.902 552 A HA -0.106 4.219 4.320 0.008 0.000 0.217 552 A C 2.340 179.881 177.584 -0.071 0.000 1.181 552 A CA 1.702 53.759 52.037 0.035 0.000 0.623 552 A CB -1.552 17.523 19.000 0.124 0.000 0.818 552 A HN 0.482 nan 8.150 nan 0.000 0.443 553 A N -1.523 121.287 122.820 -0.017 0.000 2.067 553 A HA 0.009 4.334 4.320 0.008 0.000 0.219 553 A C 1.991 179.531 177.584 -0.073 0.000 1.158 553 A CA 1.335 53.350 52.037 -0.035 0.000 0.661 553 A CB -0.643 18.359 19.000 0.004 0.000 0.801 553 A HN 0.731 nan 8.150 nan 0.000 0.452 554 F N 0.249 120.029 119.950 -0.283 0.000 2.128 554 F HA -0.083 4.449 4.527 0.008 0.000 0.295 554 F C 1.836 177.340 175.800 -0.495 0.000 1.100 554 F CA 1.646 59.419 58.000 -0.379 0.000 1.260 554 F CB 0.102 38.846 39.000 -0.426 0.000 1.009 554 F HN -0.005 nan 8.300 nan 0.000 0.476 555 V N 0.765 120.218 119.914 -0.768 0.000 3.305 555 V HA -0.103 4.022 4.120 0.008 0.000 0.269 555 V C 2.274 178.122 176.094 -0.411 0.000 1.157 555 V CA 1.744 63.632 62.300 -0.687 0.000 1.157 555 V CB -1.297 30.237 31.823 -0.481 0.000 0.772 555 V HN 0.585 nan 8.190 nan 0.000 0.498 556 E N 0.355 120.361 120.200 -0.323 0.000 2.127 556 E HA -0.145 4.210 4.350 0.008 0.000 0.191 556 E C 2.324 178.787 176.600 -0.229 0.000 0.964 556 E CA 1.169 57.444 56.400 -0.209 0.000 0.832 556 E CB -0.346 29.277 29.700 -0.129 0.000 0.790 556 E HN 0.434 nan 8.360 nan 0.000 0.465 557 K N -0.369 119.872 120.400 -0.264 0.000 1.985 557 K HA -0.026 4.299 4.320 0.008 0.000 0.210 557 K C 1.262 177.672 176.600 -0.318 0.000 1.047 557 K CA 0.987 57.135 56.287 -0.232 0.000 0.932 557 K CB -1.174 31.217 32.500 -0.182 0.000 0.716 557 K HN 0.708 nan 8.250 nan 0.000 0.439 558 c N -0.807 117.448 118.600 -0.575 0.000 2.656 558 c HA 0.396 4.971 4.570 0.008 0.000 0.391 558 c C 1.812 175.616 174.090 -0.478 0.000 1.300 558 c CA -0.374 55.511 56.329 -0.740 0.000 2.302 558 c CB -0.136 41.310 42.510 -1.774 0.000 2.655 558 c HN 0.880 nan 8.230 nan 0.000 0.656 559 c N -0.865 117.619 118.600 -0.193 0.000 5.716 559 c HA -0.190 4.385 4.570 0.008 0.000 0.276 559 c C 1.824 175.886 174.090 -0.046 0.000 1.974 559 c CA 1.846 58.166 56.329 -0.015 0.000 1.737 559 c CB -2.213 40.287 42.510 -0.017 0.000 2.710 559 c HN 1.093 nan 8.230 nan 0.000 0.494 560 K N -1.460 118.885 120.400 -0.093 0.000 2.402 560 K HA 0.780 5.105 4.320 0.008 0.000 0.204 560 K C 0.210 176.773 176.600 -0.061 0.000 1.056 560 K CA 1.309 57.556 56.287 -0.067 0.000 1.069 560 K CB 0.253 32.708 32.500 -0.074 0.000 0.888 560 K HN 1.429 nan 8.250 nan 0.000 0.546 561 A N 0.687 123.462 122.820 -0.076 0.000 2.301 561 A HA 0.533 4.858 4.320 0.008 0.000 0.312 561 A C 1.328 178.899 177.584 -0.023 0.000 1.182 561 A CA 0.420 52.422 52.037 -0.058 0.000 0.826 561 A CB -0.044 18.902 19.000 -0.088 0.000 1.134 561 A HN 0.525 nan 8.150 nan 0.000 0.501 562 D N 1.526 121.919 120.400 -0.012 0.000 2.127 562 D HA -0.179 4.466 4.640 0.008 0.000 0.190 562 D C 0.629 176.939 176.300 0.016 0.000 1.000 562 D CA 1.856 55.858 54.000 0.003 0.000 0.839 562 D CB -0.308 40.494 40.800 0.003 0.000 0.955 562 D HN 0.672 nan 8.370 nan 0.000 0.446 563 D N -0.570 119.839 120.400 0.015 0.000 2.468 563 D HA 0.226 4.871 4.640 0.008 0.000 0.218 563 D C 0.776 177.107 176.300 0.051 0.000 1.155 563 D CA -0.121 53.900 54.000 0.034 0.000 0.924 563 D CB 0.925 41.743 40.800 0.030 0.000 1.029 563 D HN 0.392 nan 8.370 nan 0.000 0.515 564 K N 1.921 122.375 120.400 0.089 0.000 2.099 564 K HA -0.041 4.284 4.320 0.008 0.000 0.203 564 K C 2.116 178.884 176.600 0.280 0.000 1.047 564 K CA 1.028 57.418 56.287 0.171 0.000 0.963 564 K CB 0.179 32.810 32.500 0.218 0.000 0.759 564 K HN 0.378 nan 8.250 nan 0.000 0.451 565 E N 1.241 121.568 120.200 0.212 0.000 2.097 565 E HA -0.201 4.154 4.350 0.008 0.000 0.196 565 E C 1.948 178.682 176.600 0.223 0.000 1.000 565 E CA 2.235 58.769 56.400 0.223 0.000 0.804 565 E CB -1.484 28.306 29.700 0.150 0.000 0.740 565 E HN 0.397 nan 8.360 nan 0.000 0.454 566 T N -0.469 114.179 114.554 0.157 0.000 2.812 566 T HA -0.130 4.225 4.350 0.008 0.000 0.264 566 T C 2.177 176.955 174.700 0.130 0.000 1.042 566 T CA 1.011 63.189 62.100 0.130 0.000 1.140 566 T CB -0.849 68.070 68.868 0.086 0.000 0.870 566 T HN 0.670 nan 8.240 nan 0.000 0.445 567 c N 1.078 119.734 118.600 0.093 0.000 2.413 567 c HA -0.120 4.455 4.570 0.008 0.000 0.278 567 c C 2.336 176.466 174.090 0.067 0.000 1.224 567 c CA 0.565 56.901 56.329 0.011 0.000 1.732 567 c CB -1.685 40.746 42.510 -0.132 0.000 2.050 567 c HN 0.520 nan 8.230 nan 0.000 0.463 568 F N 1.491 121.488 119.950 0.079 0.000 2.192 568 F HA -0.079 4.454 4.527 0.009 0.000 0.301 568 F C 2.417 178.396 175.800 0.298 0.000 1.079 568 F CA 1.769 59.876 58.000 0.178 0.000 1.303 568 F CB -0.644 38.403 39.000 0.079 0.000 1.024 568 F HN 0.367 nan 8.300 nan 0.000 0.494 569 A N -0.471 122.564 122.820 0.358 0.000 1.844 569 A HA -0.034 4.291 4.320 0.008 0.000 0.212 569 A C 2.106 179.811 177.584 0.201 0.000 1.221 569 A CA 1.037 53.230 52.037 0.260 0.000 0.607 569 A CB -0.436 18.691 19.000 0.212 0.000 0.878 569 A HN 0.160 nan 8.150 nan 0.000 0.451 570 E N 0.159 120.454 120.200 0.160 0.000 2.285 570 E HA -0.058 4.297 4.350 0.008 0.000 0.194 570 E C 1.521 178.184 176.600 0.105 0.000 0.997 570 E CA 0.647 57.115 56.400 0.114 0.000 0.845 570 E CB -0.146 29.606 29.700 0.085 0.000 0.782 570 E HN 0.722 nan 8.360 nan 0.000 0.491 571 E N -0.039 120.250 120.200 0.148 0.000 2.442 571 E HA 0.019 4.374 4.350 0.008 0.000 0.195 571 E C 1.885 178.517 176.600 0.053 0.000 1.030 571 E CA 0.315 56.797 56.400 0.137 0.000 0.869 571 E CB 0.184 30.000 29.700 0.194 0.000 0.857 571 E HN 0.213 nan 8.360 nan 0.000 0.505 572 G N 1.887 110.776 108.800 0.148 0.000 2.421 572 G HA2 -0.275 3.690 3.960 0.008 0.000 0.216 572 G HA3 -0.275 3.690 3.960 0.008 0.000 0.216 572 G C 1.525 176.416 174.900 -0.014 0.000 1.171 572 G CA 0.499 45.595 45.100 -0.008 0.000 0.775 572 G HN 0.093 nan 8.290 nan 0.000 0.543 573 K N 0.615 121.049 120.400 0.057 0.000 2.044 573 K HA -0.149 4.176 4.320 0.008 0.000 0.210 573 K C 3.063 179.659 176.600 -0.006 0.000 1.049 573 K CA 1.977 58.290 56.287 0.043 0.000 0.927 573 K CB -0.293 32.241 32.500 0.057 0.000 0.713 573 K HN 0.362 nan 8.250 nan 0.000 0.443 574 K N 1.277 121.667 120.400 -0.018 0.000 2.074 574 K HA -0.170 4.155 4.320 0.008 0.000 0.209 574 K C 1.997 178.553 176.600 -0.074 0.000 1.048 574 K CA 1.825 58.091 56.287 -0.034 0.000 0.926 574 K CB -1.006 31.483 32.500 -0.018 0.000 0.713 574 K HN 0.154 nan 8.250 nan 0.000 0.444 575 L N 0.089 121.221 121.223 -0.152 0.000 2.072 575 L HA -0.006 4.339 4.340 0.008 0.000 0.205 575 L C 2.488 179.298 176.870 -0.101 0.000 1.079 575 L CA 1.256 55.986 54.840 -0.182 0.000 0.752 575 L CB -0.100 41.698 42.059 -0.436 0.000 0.906 575 L HN 0.204 nan 8.230 nan 0.000 0.436 576 V N 0.073 119.946 119.914 -0.068 0.000 2.223 576 V HA -0.294 3.831 4.120 0.008 0.000 0.244 576 V C 2.771 178.805 176.094 -0.099 0.000 1.045 576 V CA 1.798 64.069 62.300 -0.048 0.000 1.000 576 V CB -1.175 30.680 31.823 0.052 0.000 0.635 576 V HN 0.586 nan 8.190 nan 0.000 0.445 577 A N -0.139 122.633 122.820 -0.080 0.000 1.958 577 A HA -0.252 4.073 4.320 0.008 0.000 0.221 577 A C 2.346 179.883 177.584 -0.078 0.000 1.178 577 A CA 2.524 54.509 52.037 -0.087 0.000 0.642 577 A CB -0.884 18.084 19.000 -0.055 0.000 0.816 577 A HN 0.675 nan 8.150 nan 0.000 0.453 578 A N -1.232 121.550 122.820 -0.065 0.000 1.969 578 A HA 0.002 4.327 4.320 0.008 0.000 0.218 578 A C 2.387 179.936 177.584 -0.058 0.000 1.169 578 A CA 2.017 54.022 52.037 -0.053 0.000 0.635 578 A CB -0.508 18.466 19.000 -0.044 0.000 0.810 578 A HN 0.464 nan 8.150 nan 0.000 0.445 579 S N -1.034 114.621 115.700 -0.074 0.000 2.441 579 S HA -0.055 4.420 4.470 0.008 0.000 0.224 579 S C 2.044 176.580 174.600 -0.107 0.000 1.043 579 S CA 0.757 58.909 58.200 -0.080 0.000 0.948 579 S CB -0.173 62.978 63.200 -0.081 0.000 0.810 579 S HN 0.664 nan 8.310 nan 0.000 0.504 580 Q N 1.097 120.807 119.800 -0.149 0.000 2.061 580 Q HA -0.015 4.330 4.340 0.008 0.000 0.204 580 Q C 0.894 176.825 176.000 -0.115 0.000 0.984 580 Q CA 1.178 56.879 55.803 -0.171 0.000 0.846 580 Q CB -0.261 28.322 28.738 -0.258 0.000 0.902 580 Q HN 0.518 nan 8.270 nan 0.000 0.421 581 A N -0.630 122.134 122.820 -0.095 0.000 2.388 581 A HA 0.461 4.786 4.320 0.008 0.000 0.257 581 A C 0.782 178.331 177.584 -0.058 0.000 1.095 581 A CA 0.501 52.497 52.037 -0.068 0.000 0.791 581 A CB 0.252 19.219 19.000 -0.056 0.000 1.029 581 A HN 0.526 nan 8.150 nan 0.000 0.489 582 A N 0.920 123.711 122.820 -0.049 0.000 3.663 582 A HA -0.121 4.204 4.320 0.008 0.000 0.254 582 A C 0.254 177.811 177.584 -0.045 0.000 1.037 582 A CA 1.232 53.244 52.037 -0.041 0.000 1.450 582 A CB -2.458 16.520 19.000 -0.036 0.000 1.014 582 A HN 1.053 nan 8.150 nan 0.000 0.865 583 L N -1.964 119.224 121.223 -0.059 0.000 2.257 583 L HA 0.730 5.075 4.340 0.008 0.000 0.257 583 L C 1.132 177.956 176.870 -0.077 0.000 1.033 583 L CA -0.536 54.265 54.840 -0.066 0.000 0.835 583 L CB 1.578 43.593 42.059 -0.074 0.000 1.398 583 L HN 1.748 nan 8.230 nan 0.000 0.429 584 G N 0.000 108.747 108.800 -0.089 0.000 5.446 584 G HA2 0.000 3.965 3.960 0.008 0.000 0.244 584 G HA3 0.000 3.965 3.960 0.008 0.000 0.244 584 G CA 0.000 45.045 45.100 -0.091 0.000 0.502 584 G HN 0.000 nan 8.290 nan 0.000 0.925