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 2d3i_1_A DATA FIRST_RESID 5 DATA SEQUENCE SVIRWcTISS PEEKKcNNLR DLTQQERISL TcVQKATYLD cIKAIANNEA DATA SEQUENCE DAISLDGGQV FEAGLAPYKL KPIAAEVYEH TEGSTTSYYA VAVVKKGTEF DATA SEQUENCE TVNDLQGKTS cHTGLGRSAG WNIPIGTLIH RGAIEWEGIE SGSVEQAVAK DATA SEQUENCE FFSAScVPGA TIEQKLcRQc KGDPKTKcAR NAPYSGYSGA FHcLKDGKGD DATA SEQUENCE VAFVKHTTVN ENAPDQKDEY ELLcLDGSRQ PVDNYKTcNW ARVAAHAVVA DATA SEQUENCE RDDNKVEDIW SFLSKAQSDF GVDTKSDFHL FGPPGKKDPV LKDLLFKDSA DATA SEQUENCE IMLKRVPSLM DSQLYLGFEY YSAIQSMRKD QXXXXXXENR IQWcAVGKDE DATA SEQUENCE KSKcDRWSVV SNGDVEcTVV DETKDcIIKI MKGEADAVAL DGGLVYTAGV DATA SEQUENCE cGLVPVMAER YDDESQcXXX XXXPASYFAV AVARKDSNVN WNNLKGKKSc DATA SEQUENCE HTAVGRTAGW VIPMGLIHNR TGTcNFDEYF SEGcAPGSPP NSRLcQLcQG DATA SEQUENCE SGGIPPEKcV ASSHEKYFGY TGALRcLVEK GDVAFIQHST VEENTGGKNK DATA SEQUENCE ADWAKNLQMD DFELLcTDGR RANVMDYREc NLAEVPTHAV VVRPEKANKI DATA SEQUENCE RDLLERQEKR FGVNGSEKSK FMMFESQNKD LLFKDLTKcL FKVREGTTYK DATA SEQUENCE EFLGDKFYTV ISSLKTcNPS DILQMcSFLE GK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 S HA 0.000 nan 4.470 nan 0.000 0.327 5 S C 0.000 174.616 174.600 0.026 0.000 1.055 5 S CA 0.000 58.218 58.200 0.030 0.000 1.107 5 S CB 0.000 63.227 63.200 0.045 0.000 0.593 6 V N 5.543 125.460 119.914 0.005 0.000 2.588 6 V HA 0.606 4.743 4.120 0.028 0.000 0.304 6 V C -0.576 175.489 176.094 -0.048 0.000 1.042 6 V CA -0.867 61.419 62.300 -0.023 0.000 0.877 6 V CB 1.855 33.664 31.823 -0.023 0.000 0.996 6 V HN 0.811 nan 8.190 nan 0.000 0.425 7 I N 4.208 124.708 120.570 -0.118 0.000 2.325 7 I HA 0.427 4.614 4.170 0.028 0.000 0.291 7 I C 0.524 176.590 176.117 -0.084 0.000 1.019 7 I CA -0.295 60.936 61.300 -0.114 0.000 1.302 7 I CB 1.155 39.029 38.000 -0.210 0.000 1.401 7 I HN 0.561 nan 8.210 nan 0.000 0.485 8 R N 5.992 126.466 120.500 -0.042 0.000 2.235 8 R HA 0.195 4.552 4.340 0.028 0.000 0.338 8 R C -0.532 175.765 176.300 -0.006 0.000 1.087 8 R CA -0.357 55.730 56.100 -0.022 0.000 0.948 8 R CB 1.077 31.352 30.300 -0.042 0.000 1.099 8 R HN 0.561 nan 8.270 nan 0.000 0.483 9 W N 4.427 125.659 121.300 -0.114 0.000 2.365 9 W HA 0.231 4.907 4.660 0.027 0.000 0.316 9 W C -0.592 175.888 176.519 -0.066 0.000 1.164 9 W CA -0.909 56.385 57.345 -0.086 0.000 1.204 9 W CB 1.507 30.913 29.460 -0.090 0.000 1.213 9 W HN 0.428 nan 8.180 nan 0.000 0.539 10 c N 6.436 124.904 118.600 -0.220 0.000 2.255 10 c HA 0.511 5.097 4.570 0.028 0.000 0.326 10 c C 0.730 174.848 174.090 0.046 0.000 1.258 10 c CA -0.017 56.262 56.329 -0.083 0.000 1.676 10 c CB -0.429 41.976 42.510 -0.175 0.000 2.314 10 c HN 0.626 nan 8.230 nan 0.000 0.509 11 T N 4.331 118.948 114.554 0.106 0.000 2.943 11 T HA 0.554 4.921 4.350 0.028 0.000 0.284 11 T C 0.337 175.072 174.700 0.058 0.000 1.015 11 T CA -0.632 61.539 62.100 0.119 0.000 1.042 11 T CB 1.409 70.344 68.868 0.112 0.000 1.055 11 T HN 0.756 nan 8.240 nan 0.000 0.500 12 I N -0.528 120.079 120.570 0.061 0.000 3.707 12 I HA 0.435 4.622 4.170 0.028 0.000 0.330 12 I C -0.280 175.861 176.117 0.039 0.000 1.572 12 I CA -0.691 60.635 61.300 0.044 0.000 1.104 12 I CB -1.088 36.951 38.000 0.066 0.000 1.240 12 I HN 0.839 nan 8.210 nan 0.000 0.475 13 S N -1.228 114.494 115.700 0.037 0.000 2.578 13 S HA 0.417 4.903 4.470 0.028 0.000 0.272 13 S C 0.273 174.889 174.600 0.026 0.000 1.145 13 S CA 0.049 58.267 58.200 0.029 0.000 0.835 13 S CB 1.329 64.550 63.200 0.034 0.000 1.104 13 S HN 0.054 nan 8.310 nan 0.000 0.458 14 S N 1.504 117.215 115.700 0.018 0.000 2.368 14 S HA 0.038 4.525 4.470 0.028 0.000 0.225 14 S C -1.193 173.419 174.600 0.020 0.000 1.030 14 S CA 1.910 60.120 58.200 0.016 0.000 0.999 14 S CB -1.399 61.806 63.200 0.009 0.000 0.844 14 S HN 0.693 nan 8.310 nan 0.000 0.459 15 P HA -0.083 nan 4.420 nan 0.000 0.215 15 P C 1.323 178.643 177.300 0.033 0.000 1.153 15 P CA 1.006 64.122 63.100 0.025 0.000 0.853 15 P CB -0.005 31.710 31.700 0.024 0.000 0.788 16 E N -0.554 119.668 120.200 0.038 0.000 2.077 16 E HA -0.234 4.133 4.350 0.028 0.000 0.193 16 E C 2.010 178.635 176.600 0.043 0.000 0.989 16 E CA 1.036 57.462 56.400 0.044 0.000 0.800 16 E CB -0.281 29.453 29.700 0.057 0.000 0.746 16 E HN 0.210 nan 8.360 nan 0.000 0.452 17 E N 1.709 121.933 120.200 0.040 0.000 2.085 17 E HA -0.222 4.145 4.350 0.028 0.000 0.194 17 E C 1.911 178.525 176.600 0.024 0.000 0.994 17 E CA 1.521 57.942 56.400 0.034 0.000 0.801 17 E CB -0.087 29.628 29.700 0.025 0.000 0.743 17 E HN 0.070 nan 8.360 nan 0.000 0.453 18 K N 0.372 120.787 120.400 0.025 0.000 2.026 18 K HA -0.220 4.117 4.320 0.028 0.000 0.208 18 K C 2.257 178.879 176.600 0.036 0.000 1.048 18 K CA 1.724 58.025 56.287 0.023 0.000 0.929 18 K CB -0.200 32.315 32.500 0.025 0.000 0.713 18 K HN 0.055 nan 8.250 nan 0.000 0.439 19 K N 0.498 120.933 120.400 0.060 0.000 2.057 19 K HA -0.173 4.164 4.320 0.028 0.000 0.206 19 K C 2.298 178.948 176.600 0.084 0.000 1.050 19 K CA 1.531 57.892 56.287 0.123 0.000 0.935 19 K CB -0.378 32.191 32.500 0.115 0.000 0.715 19 K HN 0.317 nan 8.250 nan 0.000 0.439 20 c N 1.748 120.363 118.600 0.023 0.000 2.413 20 c HA -0.092 4.495 4.570 0.028 0.000 0.276 20 c C 2.404 176.461 174.090 -0.056 0.000 1.236 20 c CA 1.288 57.599 56.329 -0.029 0.000 1.735 20 c CB -1.296 41.212 42.510 -0.003 0.000 2.031 20 c HN 0.564 nan 8.230 nan 0.000 0.474 21 N N 1.150 119.828 118.700 -0.037 0.000 2.223 21 N HA -0.125 4.632 4.740 0.028 0.000 0.185 21 N C 1.607 177.053 175.510 -0.108 0.000 1.016 21 N CA 1.112 54.128 53.050 -0.056 0.000 0.863 21 N CB -0.838 37.631 38.487 -0.031 0.000 0.983 21 N HN 0.664 nan 8.380 nan 0.000 0.429 22 N N 1.188 119.815 118.700 -0.122 0.000 2.188 22 N HA -0.106 4.650 4.740 0.028 0.000 0.184 22 N C 1.706 176.909 175.510 -0.513 0.000 1.018 22 N CA 0.470 53.385 53.050 -0.225 0.000 0.858 22 N CB -0.117 38.311 38.487 -0.100 0.000 0.989 22 N HN 0.148 nan 8.380 nan 0.000 0.426 23 L N 1.865 122.759 121.223 -0.549 0.000 2.109 23 L HA 0.014 4.371 4.340 0.028 0.000 0.207 23 L C 2.501 179.172 176.870 -0.332 0.000 1.086 23 L CA 1.302 55.723 54.840 -0.698 0.000 0.760 23 L CB -0.686 41.152 42.059 -0.368 0.000 0.910 23 L HN 0.084 nan 8.230 nan 0.000 0.437 24 R N -0.306 120.085 120.500 -0.182 0.000 2.083 24 R HA -0.190 4.167 4.340 0.028 0.000 0.237 24 R C 1.752 177.993 176.300 -0.097 0.000 1.137 24 R CA 2.079 58.128 56.100 -0.086 0.000 0.951 24 R CB -0.473 29.786 30.300 -0.069 0.000 0.851 24 R HN 0.404 nan 8.270 nan 0.000 0.434 25 D N 0.779 121.094 120.400 -0.141 0.000 2.144 25 D HA -0.151 4.506 4.640 0.028 0.000 0.199 25 D C 1.911 178.135 176.300 -0.126 0.000 0.984 25 D CA 1.053 54.982 54.000 -0.117 0.000 0.834 25 D CB -0.189 40.537 40.800 -0.122 0.000 0.955 25 D HN 0.306 nan 8.370 nan 0.000 0.465 26 L N 0.252 121.339 121.223 -0.227 0.000 2.552 26 L HA 0.001 4.358 4.340 0.028 0.000 0.227 26 L C 1.442 178.280 176.870 -0.054 0.000 1.146 26 L CA 1.021 55.749 54.840 -0.186 0.000 0.858 26 L CB -0.205 41.568 42.059 -0.477 0.000 0.969 26 L HN 0.107 nan 8.230 nan 0.000 0.451 27 T N -6.361 108.168 114.554 -0.042 0.000 3.231 27 T HA 0.099 4.466 4.350 0.028 0.000 0.292 27 T C 1.332 176.068 174.700 0.060 0.000 1.001 27 T CA -0.464 61.662 62.100 0.044 0.000 0.920 27 T CB 0.368 69.315 68.868 0.132 0.000 1.140 27 T HN -0.019 nan 8.240 nan 0.000 0.525 28 Q N 1.100 120.912 119.800 0.020 0.000 2.226 28 Q HA -0.038 4.319 4.340 0.028 0.000 0.204 28 Q C 1.563 177.576 176.000 0.022 0.000 0.975 28 Q CA 1.481 57.295 55.803 0.018 0.000 0.866 28 Q CB -0.077 28.659 28.738 -0.003 0.000 0.915 28 Q HN 0.536 nan 8.270 nan 0.000 0.440 29 Q N -0.084 119.727 119.800 0.019 0.000 2.392 29 Q HA 0.033 4.390 4.340 0.028 0.000 0.203 29 Q C -0.168 175.844 176.000 0.020 0.000 0.917 29 Q CA 0.146 55.958 55.803 0.015 0.000 0.939 29 Q CB 0.531 29.272 28.738 0.005 0.000 1.063 29 Q HN 0.212 nan 8.270 nan 0.000 0.516 30 E N 0.089 120.310 120.200 0.034 0.000 2.408 30 E HA -0.029 4.337 4.350 0.028 0.000 0.259 30 E C 0.644 177.274 176.600 0.050 0.000 1.110 30 E CA -0.057 56.365 56.400 0.036 0.000 0.929 30 E CB 0.499 30.227 29.700 0.047 0.000 0.971 30 E HN 0.129 nan 8.360 nan 0.000 0.438 31 R N 1.412 121.937 120.500 0.041 0.000 2.103 31 R HA -0.104 4.253 4.340 0.028 0.000 0.242 31 R C 0.413 176.757 176.300 0.073 0.000 1.142 31 R CA 1.120 57.248 56.100 0.046 0.000 0.960 31 R CB 0.054 30.376 30.300 0.037 0.000 0.858 31 R HN 0.452 nan 8.270 nan 0.000 0.439 32 I N 1.444 122.084 120.570 0.117 0.000 2.362 32 I HA 0.168 4.354 4.170 0.028 0.000 0.289 32 I C -0.226 176.036 176.117 0.241 0.000 0.994 32 I CA -0.570 60.831 61.300 0.168 0.000 1.158 32 I CB 2.074 40.211 38.000 0.228 0.000 1.315 32 I HN 0.014 nan 8.210 nan 0.000 0.451 33 S N 6.144 121.921 115.700 0.129 0.000 2.707 33 S HA 0.618 5.105 4.470 0.028 0.000 0.276 33 S C -0.472 174.094 174.600 -0.058 0.000 1.179 33 S CA -0.699 57.560 58.200 0.098 0.000 0.992 33 S CB 1.752 64.976 63.200 0.041 0.000 1.030 33 S HN 0.449 nan 8.310 nan 0.000 0.554 34 L N 0.944 122.115 121.223 -0.087 0.000 2.381 34 L HA 0.618 4.975 4.340 0.028 0.000 0.268 34 L C -1.122 175.684 176.870 -0.106 0.000 0.997 34 L CA -0.228 54.462 54.840 -0.251 0.000 0.818 34 L CB 2.177 44.051 42.059 -0.308 0.000 1.310 34 L HN 0.629 nan 8.230 nan 0.000 0.416 35 T N 1.984 116.488 114.554 -0.084 0.000 2.900 35 T HA 0.460 4.826 4.350 0.028 0.000 0.295 35 T C -1.036 173.670 174.700 0.010 0.000 1.044 35 T CA -0.290 61.791 62.100 -0.031 0.000 0.995 35 T CB 1.502 70.353 68.868 -0.027 0.000 1.072 35 T HN 0.593 nan 8.240 nan 0.000 0.473 36 c N 2.514 121.124 118.600 0.016 0.000 2.382 36 c HA 0.824 5.410 4.570 0.028 0.000 0.327 36 c C -0.218 173.891 174.090 0.031 0.000 1.250 36 c CA -0.746 55.612 56.329 0.049 0.000 1.707 36 c CB 0.561 43.093 42.510 0.036 0.000 2.272 36 c HN 0.681 nan 8.230 nan 0.000 0.506 37 V N 3.494 123.432 119.914 0.040 0.000 2.447 37 V HA 0.391 4.528 4.120 0.028 0.000 0.292 37 V C -0.301 175.801 176.094 0.013 0.000 1.021 37 V CA -0.328 61.978 62.300 0.010 0.000 0.850 37 V CB 1.339 33.152 31.823 -0.016 0.000 1.005 37 V HN 0.926 nan 8.190 nan 0.000 0.426 38 Q N 4.985 124.790 119.800 0.008 0.000 2.256 38 Q HA 0.517 4.874 4.340 0.028 0.000 0.254 38 Q C -0.861 175.132 176.000 -0.012 0.000 0.916 38 Q CA -0.568 55.239 55.803 0.007 0.000 0.932 38 Q CB 1.274 30.018 28.738 0.010 0.000 1.207 38 Q HN 0.547 nan 8.270 nan 0.000 0.426 39 K N 1.754 122.143 120.400 -0.018 0.000 2.352 39 K HA 0.468 4.805 4.320 0.028 0.000 0.240 39 K C 0.153 176.733 176.600 -0.033 0.000 1.017 39 K CA -0.137 56.127 56.287 -0.039 0.000 0.851 39 K CB 1.593 34.054 32.500 -0.065 0.000 1.261 39 K HN 0.695 nan 8.250 nan 0.000 0.451 40 A N 0.522 123.314 122.820 -0.047 0.000 1.898 40 A HA -0.070 4.267 4.320 0.028 0.000 0.216 40 A C 0.946 178.506 177.584 -0.039 0.000 1.181 40 A CA 2.223 54.236 52.037 -0.040 0.000 0.620 40 A CB -0.316 18.654 19.000 -0.049 0.000 0.819 40 A HN 0.765 nan 8.150 nan 0.000 0.442 41 T N -5.742 108.765 114.554 -0.077 0.000 2.816 41 T HA 0.421 4.787 4.350 0.028 0.000 0.299 41 T C 0.626 175.237 174.700 -0.148 0.000 1.230 41 T CA 0.030 62.082 62.100 -0.079 0.000 1.007 41 T CB 0.558 69.337 68.868 -0.147 0.000 1.289 41 T HN 0.677 nan 8.240 nan 0.000 0.508 42 Y N 1.211 121.475 120.300 -0.061 0.000 2.256 42 Y HA 0.007 4.574 4.550 0.028 0.000 0.288 42 Y C 1.914 177.744 175.900 -0.116 0.000 1.155 42 Y CA 1.286 59.338 58.100 -0.079 0.000 1.203 42 Y CB -0.796 37.626 38.460 -0.064 0.000 0.980 42 Y HN 0.462 nan 8.280 nan 0.000 0.530 43 L N 1.433 121.831 121.223 -1.376 0.000 2.093 43 L HA -0.137 4.220 4.340 0.028 0.000 0.208 43 L C 1.658 178.232 176.870 -0.494 0.000 1.085 43 L CA 1.818 56.092 54.840 -0.943 0.000 0.755 43 L CB -0.925 40.615 42.059 -0.864 0.000 0.904 43 L HN 0.253 nan 8.230 nan 0.000 0.435 44 D N -1.207 118.972 120.400 -0.369 0.000 2.178 44 D HA -0.164 4.493 4.640 0.028 0.000 0.202 44 D C 2.263 178.436 176.300 -0.212 0.000 0.974 44 D CA 1.432 55.291 54.000 -0.234 0.000 0.841 44 D CB -0.226 40.475 40.800 -0.165 0.000 0.953 44 D HN 0.435 nan 8.370 nan 0.000 0.478 45 c N 0.525 118.997 118.600 -0.212 0.000 2.466 45 c HA 0.015 4.602 4.570 0.028 0.000 0.278 45 c C 2.869 176.831 174.090 -0.214 0.000 1.288 45 c CA -0.163 56.061 56.329 -0.175 0.000 1.722 45 c CB -0.776 41.657 42.510 -0.129 0.000 2.017 45 c HN 0.317 nan 8.230 nan 0.000 0.488 46 I N 0.828 121.235 120.570 -0.273 0.000 2.179 46 I HA -0.241 3.945 4.170 0.028 0.000 0.242 46 I C 2.484 178.352 176.117 -0.415 0.000 1.088 46 I CA 1.630 62.722 61.300 -0.347 0.000 1.357 46 I CB -0.418 37.298 38.000 -0.473 0.000 1.051 46 I HN 0.393 nan 8.210 nan 0.000 0.409 47 K N 0.810 120.944 120.400 -0.444 0.000 2.057 47 K HA -0.137 4.200 4.320 0.028 0.000 0.207 47 K C 2.273 178.790 176.600 -0.139 0.000 1.049 47 K CA 1.506 57.625 56.287 -0.279 0.000 0.931 47 K CB -0.305 32.082 32.500 -0.189 0.000 0.714 47 K HN 0.299 nan 8.250 nan 0.000 0.440 48 A N 1.501 124.234 122.820 -0.145 0.000 1.908 48 A HA -0.169 4.168 4.320 0.028 0.000 0.218 48 A C 2.149 179.674 177.584 -0.097 0.000 1.181 48 A CA 1.409 53.384 52.037 -0.103 0.000 0.627 48 A CB -0.651 18.285 19.000 -0.106 0.000 0.818 48 A HN 0.187 nan 8.150 nan 0.000 0.445 49 I N -0.336 120.158 120.570 -0.126 0.000 2.226 49 I HA -0.266 3.920 4.170 0.028 0.000 0.245 49 I C 2.949 179.023 176.117 -0.071 0.000 1.100 49 I CA 1.058 62.289 61.300 -0.114 0.000 1.374 49 I CB -0.357 37.555 38.000 -0.148 0.000 1.057 49 I HN 0.356 nan 8.210 nan 0.000 0.413 50 A N 0.383 123.171 122.820 -0.054 0.000 1.972 50 A HA -0.175 4.162 4.320 0.028 0.000 0.219 50 A C 1.905 179.495 177.584 0.010 0.000 1.169 50 A CA 1.539 53.584 52.037 0.012 0.000 0.635 50 A CB -0.558 18.513 19.000 0.119 0.000 0.810 50 A HN 0.432 nan 8.150 nan 0.000 0.446 51 N N -0.130 118.565 118.700 -0.008 0.000 2.370 51 N HA -0.063 4.694 4.740 0.028 0.000 0.198 51 N C 0.041 175.538 175.510 -0.021 0.000 1.156 51 N CA 0.506 53.550 53.050 -0.009 0.000 0.839 51 N CB -0.127 38.353 38.487 -0.012 0.000 0.989 51 N HN 0.508 nan 8.380 nan 0.000 0.468 52 N N 1.162 119.844 118.700 -0.029 0.000 2.754 52 N HA -0.182 4.574 4.740 0.028 0.000 0.248 52 N C 0.033 175.521 175.510 -0.036 0.000 1.093 52 N CA 0.775 53.807 53.050 -0.031 0.000 0.699 52 N CB -1.078 37.397 38.487 -0.021 0.000 1.016 52 N HN 0.440 nan 8.380 nan 0.000 0.552 53 E N -1.492 118.680 120.200 -0.046 0.000 2.465 53 E HA 0.433 4.800 4.350 0.028 0.000 0.209 53 E C 0.338 176.904 176.600 -0.058 0.000 0.951 53 E CA 0.609 56.980 56.400 -0.047 0.000 0.997 53 E CB 0.615 30.287 29.700 -0.048 0.000 1.025 53 E HN 0.474 nan 8.360 nan 0.000 0.500 54 A N 0.213 122.987 122.820 -0.076 0.000 2.583 54 A HA 0.421 4.758 4.320 0.028 0.000 0.289 54 A C -0.948 176.565 177.584 -0.118 0.000 1.151 54 A CA -0.666 51.311 52.037 -0.100 0.000 0.695 54 A CB 1.191 20.114 19.000 -0.128 0.000 1.290 54 A HN -0.051 nan 8.150 nan 0.000 0.419 55 D N -0.646 119.661 120.400 -0.154 0.000 2.473 55 D HA 0.454 5.111 4.640 0.028 0.000 0.230 55 D C 0.413 176.564 176.300 -0.249 0.000 1.097 55 D CA 1.338 55.247 54.000 -0.152 0.000 0.861 55 D CB 1.255 42.001 40.800 -0.090 0.000 1.114 55 D HN 0.901 nan 8.370 nan 0.000 0.500 56 A N 0.515 123.055 122.820 -0.467 0.000 2.601 56 A HA 0.731 5.068 4.320 0.028 0.000 0.291 56 A C -1.806 175.070 177.584 -1.180 0.000 1.075 56 A CA -0.595 51.004 52.037 -0.730 0.000 0.671 56 A CB 1.812 20.338 19.000 -0.790 0.000 1.277 56 A HN 0.061 nan 8.150 nan 0.000 0.417 57 I N 0.084 120.127 120.570 -0.877 0.000 2.771 57 I HA 0.478 4.665 4.170 0.028 0.000 0.291 57 I C -0.756 175.264 176.117 -0.162 0.000 1.527 57 I CA -0.122 60.815 61.300 -0.605 0.000 1.024 57 I CB 2.032 39.839 38.000 -0.322 0.000 1.388 57 I HN 0.739 nan 8.210 nan 0.000 0.447 58 S N 6.978 122.734 115.700 0.094 0.000 2.513 58 S HA 0.725 5.212 4.470 0.028 0.000 0.276 58 S C -0.856 173.823 174.600 0.133 0.000 1.254 58 S CA -0.330 57.998 58.200 0.213 0.000 1.053 58 S CB 0.306 63.675 63.200 0.281 0.000 0.958 58 S HN 0.455 nan 8.310 nan 0.000 0.491 59 L N 3.277 124.560 121.223 0.099 0.000 2.354 59 L HA 0.502 4.859 4.340 0.028 0.000 0.264 59 L C -0.274 176.468 176.870 -0.213 0.000 1.008 59 L CA -1.139 53.680 54.840 -0.035 0.000 0.819 59 L CB 2.002 44.043 42.059 -0.029 0.000 1.339 59 L HN 0.599 nan 8.230 nan 0.000 0.420 60 D N 0.593 120.679 120.400 -0.524 0.000 2.362 60 D HA 0.153 4.809 4.640 0.028 0.000 0.242 60 D C 1.303 177.546 176.300 -0.095 0.000 1.132 60 D CA 0.545 54.061 54.000 -0.807 0.000 0.907 60 D CB 1.754 42.270 40.800 -0.473 0.000 1.195 60 D HN 0.610 nan 8.370 nan 0.000 0.429 61 G N 1.973 110.885 108.800 0.187 0.000 2.503 61 G HA2 -0.263 3.714 3.960 0.028 0.000 0.221 61 G HA3 -0.263 3.714 3.960 0.028 0.000 0.221 61 G C 1.387 176.496 174.900 0.349 0.000 1.131 61 G CA 0.791 46.121 45.100 0.382 0.000 0.756 61 G HN 0.629 nan 8.290 nan 0.000 0.572 62 G N -0.295 108.656 108.800 0.251 0.000 2.432 62 G HA2 -0.071 3.906 3.960 0.028 0.000 0.219 62 G HA3 -0.071 3.906 3.960 0.028 0.000 0.219 62 G C 1.807 176.771 174.900 0.106 0.000 1.135 62 G CA 1.121 46.309 45.100 0.146 0.000 0.767 62 G HN 0.475 nan 8.290 nan 0.000 0.550 63 Q N -0.442 119.366 119.800 0.012 0.000 2.302 63 Q HA 0.198 4.555 4.340 0.028 0.000 0.202 63 Q C 2.684 178.743 176.000 0.098 0.000 0.936 63 Q CA 0.130 55.909 55.803 -0.040 0.000 0.886 63 Q CB 0.046 28.587 28.738 -0.328 0.000 0.986 63 Q HN 0.309 nan 8.270 nan 0.000 0.487 64 V N 0.562 120.557 119.914 0.134 0.000 2.407 64 V HA -0.233 3.904 4.120 0.028 0.000 0.248 64 V C 1.770 177.986 176.094 0.204 0.000 1.055 64 V CA 1.710 64.098 62.300 0.147 0.000 1.049 64 V CB -0.542 31.398 31.823 0.194 0.000 0.662 64 V HN 0.380 nan 8.190 nan 0.000 0.455 65 F N 1.190 121.211 119.950 0.117 0.000 2.102 65 F HA -0.194 4.350 4.527 0.028 0.000 0.298 65 F C 2.440 178.298 175.800 0.097 0.000 1.105 65 F CA 2.367 60.431 58.000 0.107 0.000 1.239 65 F CB -0.228 38.764 39.000 -0.014 0.000 0.991 65 F HN 0.168 nan 8.300 nan 0.000 0.474 66 E N 0.126 120.479 120.200 0.255 0.000 2.051 66 E HA -0.201 4.166 4.350 0.028 0.000 0.192 66 E C 2.283 178.958 176.600 0.125 0.000 0.991 66 E CA 0.978 57.486 56.400 0.180 0.000 0.799 66 E CB -0.363 29.522 29.700 0.308 0.000 0.748 66 E HN 0.489 nan 8.360 nan 0.000 0.449 67 A N 0.399 123.288 122.820 0.116 0.000 2.019 67 A HA -0.091 4.246 4.320 0.028 0.000 0.219 67 A C 2.238 179.874 177.584 0.085 0.000 1.164 67 A CA 1.562 53.648 52.037 0.082 0.000 0.644 67 A CB -0.693 18.326 19.000 0.031 0.000 0.805 67 A HN 0.403 nan 8.150 nan 0.000 0.449 68 G N -0.955 107.855 108.800 0.017 0.000 2.712 68 G HA2 0.286 4.263 3.960 0.028 0.000 0.212 68 G HA3 0.286 4.263 3.960 0.028 0.000 0.212 68 G C 0.617 175.484 174.900 -0.055 0.000 1.142 68 G CA -0.191 44.899 45.100 -0.015 0.000 0.789 68 G HN 0.407 nan 8.290 nan 0.000 0.535 69 L N 0.910 122.077 121.223 -0.094 0.000 2.436 69 L HA 0.485 4.842 4.340 0.028 0.000 0.265 69 L C 1.045 177.845 176.870 -0.117 0.000 1.168 69 L CA -0.872 53.887 54.840 -0.135 0.000 0.815 69 L CB 0.898 42.846 42.059 -0.185 0.000 1.109 69 L HN 0.096 nan 8.230 nan 0.000 0.462 70 A N 3.312 126.041 122.820 -0.151 0.000 2.445 70 A HA 0.291 4.628 4.320 0.028 0.000 0.242 70 A C -1.405 175.946 177.584 -0.388 0.000 1.075 70 A CA -0.824 51.093 52.037 -0.199 0.000 0.777 70 A CB -0.222 18.694 19.000 -0.139 0.000 1.013 70 A HN 0.697 nan 8.150 nan 0.000 0.493 71 P HA 0.037 nan 4.420 nan 0.000 0.255 71 P C 0.101 177.247 177.300 -0.256 0.000 1.248 71 P CA 0.619 63.503 63.100 -0.360 0.000 0.807 71 P CB 0.066 31.575 31.700 -0.317 0.000 1.150 72 Y N 1.236 121.508 120.300 -0.047 0.000 2.176 72 Y HA 0.045 4.612 4.550 0.028 0.000 0.291 72 Y C 1.566 177.436 175.900 -0.050 0.000 1.122 72 Y CA 0.165 58.236 58.100 -0.048 0.000 1.128 72 Y CB -0.970 37.461 38.460 -0.048 0.000 1.005 72 Y HN -0.170 nan 8.280 nan 0.000 0.509 73 K N 0.328 120.781 120.400 0.088 0.000 3.035 73 K HA -0.199 4.138 4.320 0.028 0.000 0.262 73 K C -0.492 176.122 176.600 0.022 0.000 1.024 73 K CA 0.419 56.720 56.287 0.023 0.000 0.748 73 K CB -2.289 30.205 32.500 -0.009 0.000 1.247 73 K HN 0.377 nan 8.250 nan 0.000 0.482 74 L N 0.766 122.012 121.223 0.038 0.000 2.453 74 L HA 0.200 4.557 4.340 0.028 0.000 0.261 74 L C 1.125 177.982 176.870 -0.022 0.000 1.179 74 L CA -0.016 54.823 54.840 -0.002 0.000 0.813 74 L CB 0.443 42.491 42.059 -0.018 0.000 1.110 74 L HN 0.172 nan 8.230 nan 0.000 0.466 75 K N 1.203 121.577 120.400 -0.043 0.000 2.385 75 K HA 0.614 4.950 4.320 0.028 0.000 0.248 75 K C -2.888 173.651 176.600 -0.101 0.000 0.955 75 K CA -2.176 54.072 56.287 -0.066 0.000 0.816 75 K CB 1.936 34.400 32.500 -0.061 0.000 1.250 75 K HN 0.103 nan 8.250 nan 0.000 0.434 76 P HA 0.113 nan 4.420 nan 0.000 0.276 76 P C 0.051 177.231 177.300 -0.199 0.000 1.253 76 P CA -0.410 62.530 63.100 -0.266 0.000 0.766 76 P CB 0.336 31.662 31.700 -0.623 0.000 0.845 77 I N 0.602 121.113 120.570 -0.099 0.000 4.139 77 I HA 0.581 4.768 4.170 0.028 0.000 0.320 77 I C 0.331 176.434 176.117 -0.023 0.000 1.290 77 I CA -0.130 61.131 61.300 -0.066 0.000 1.253 77 I CB 0.533 38.544 38.000 0.018 0.000 1.122 77 I HN 0.100 nan 8.210 nan 0.000 0.421 78 A N 1.557 124.431 122.820 0.091 0.000 2.455 78 A HA 0.878 5.214 4.320 0.028 0.000 0.300 78 A C -0.852 176.886 177.584 0.256 0.000 1.040 78 A CA -0.217 51.956 52.037 0.226 0.000 0.697 78 A CB 1.418 20.716 19.000 0.497 0.000 1.265 78 A HN 0.356 nan 8.150 nan 0.000 0.407 79 A N 1.891 124.894 122.820 0.305 0.000 2.350 79 A HA 0.717 5.054 4.320 0.028 0.000 0.324 79 A C -0.162 177.578 177.584 0.259 0.000 1.118 79 A CA -0.539 51.728 52.037 0.383 0.000 0.783 79 A CB 0.563 19.946 19.000 0.639 0.000 1.236 79 A HN 0.828 nan 8.150 nan 0.000 0.457 80 E N 0.277 120.587 120.200 0.184 0.000 2.404 80 E HA 0.365 4.732 4.350 0.028 0.000 0.261 80 E C -0.812 175.524 176.600 -0.440 0.000 1.074 80 E CA -0.026 56.276 56.400 -0.164 0.000 0.917 80 E CB 1.037 30.610 29.700 -0.211 0.000 0.965 80 E HN 0.356 nan 8.360 nan 0.000 0.433 81 V N 3.140 122.684 119.914 -0.617 0.000 2.540 81 V HA 0.308 4.445 4.120 0.028 0.000 0.302 81 V C -1.155 174.565 176.094 -0.625 0.000 1.035 81 V CA -0.743 61.267 62.300 -0.484 0.000 0.873 81 V CB 0.653 32.348 31.823 -0.213 0.000 0.992 81 V HN 0.507 nan 8.190 nan 0.000 0.428 82 Y N 0.925 121.261 120.300 0.059 0.000 2.509 82 Y HA 0.490 5.060 4.550 0.033 0.000 0.341 82 Y C 0.552 176.575 175.900 0.206 0.000 1.038 82 Y CA -1.228 56.926 58.100 0.091 0.000 1.089 82 Y CB 1.149 39.714 38.460 0.174 0.000 1.241 82 Y HN 0.568 nan 8.280 nan 0.000 0.468 83 E N 1.663 122.010 120.200 0.245 0.000 2.384 83 E HA 0.157 4.524 4.350 0.028 0.000 0.266 83 E C -1.221 175.458 176.600 0.131 0.000 1.012 83 E CA 0.355 56.858 56.400 0.171 0.000 0.901 83 E CB 0.247 29.994 29.700 0.079 0.000 0.967 83 E HN 0.563 nan 8.360 nan 0.000 0.435 84 H N -0.178 118.961 119.070 0.115 0.000 2.947 84 H HA 0.048 4.621 4.556 0.027 0.000 0.354 84 H C 0.767 176.148 175.328 0.089 0.000 1.085 84 H CA -0.106 56.016 56.048 0.123 0.000 1.253 84 H CB 1.566 31.387 29.762 0.098 0.000 1.757 84 H HN 0.577 nan 8.280 nan 0.000 0.523 85 T N -0.320 114.336 114.554 0.171 0.000 2.635 85 T HA -0.294 4.072 4.350 0.028 0.000 0.267 85 T C 1.557 176.319 174.700 0.103 0.000 1.040 85 T CA 1.859 64.022 62.100 0.104 0.000 1.156 85 T CB -0.133 68.773 68.868 0.062 0.000 0.863 85 T HN 0.835 nan 8.240 nan 0.000 0.430 86 E N 1.922 122.198 120.200 0.127 0.000 2.267 86 E HA 0.197 4.564 4.350 0.028 0.000 0.197 86 E C 1.089 177.733 176.600 0.074 0.000 0.998 86 E CA 0.412 56.865 56.400 0.088 0.000 0.830 86 E CB -0.526 29.227 29.700 0.087 0.000 0.751 86 E HN 0.801 nan 8.360 nan 0.000 0.491 87 G N 1.189 110.056 108.800 0.110 0.000 2.621 87 G HA2 0.014 3.991 3.960 0.028 0.000 0.355 87 G HA3 0.014 3.991 3.960 0.028 0.000 0.355 87 G C -0.469 174.486 174.900 0.091 0.000 1.509 87 G CA -0.474 44.672 45.100 0.077 0.000 1.000 87 G HN 0.449 nan 8.290 nan 0.000 0.646 88 S N 1.138 116.908 115.700 0.116 0.000 2.626 88 S HA 0.510 4.997 4.470 0.028 0.000 0.303 88 S C 0.581 175.187 174.600 0.009 0.000 1.256 88 S CA 1.052 59.337 58.200 0.143 0.000 1.069 88 S CB 1.547 64.805 63.200 0.098 0.000 0.807 88 S HN 1.708 nan 8.310 nan 0.000 0.500 89 T N 0.851 115.366 114.554 -0.065 0.000 2.742 89 T HA 0.619 4.986 4.350 0.028 0.000 0.282 89 T C 0.237 174.869 174.700 -0.115 0.000 1.025 89 T CA -0.120 61.873 62.100 -0.178 0.000 1.020 89 T CB 1.358 70.036 68.868 -0.317 0.000 1.317 89 T HN 0.912 nan 8.240 nan 0.000 0.538 90 T N 0.721 115.178 114.554 -0.162 0.000 3.285 90 T HA 0.555 4.922 4.350 0.028 0.000 0.232 90 T C -0.012 174.737 174.700 0.082 0.000 0.973 90 T CA -0.324 61.753 62.100 -0.038 0.000 1.023 90 T CB -1.139 67.681 68.868 -0.080 0.000 1.158 90 T HN 0.754 nan 8.240 nan 0.000 0.590 91 S N 0.519 116.317 115.700 0.163 0.000 2.565 91 S HA 0.747 5.234 4.470 0.028 0.000 0.269 91 S C -1.260 173.466 174.600 0.209 0.000 1.153 91 S CA -1.187 57.070 58.200 0.095 0.000 0.835 91 S CB 1.331 64.415 63.200 -0.194 0.000 1.122 91 S HN 0.627 nan 8.310 nan 0.000 0.462 92 Y N -1.317 118.927 120.300 -0.092 0.000 2.669 92 Y HA 0.853 5.420 4.550 0.027 0.000 0.335 92 Y C -1.791 173.985 175.900 -0.208 0.000 1.116 92 Y CA -1.852 56.162 58.100 -0.145 0.000 1.081 92 Y CB 0.399 38.663 38.460 -0.326 0.000 1.297 92 Y HN 0.673 nan 8.280 nan 0.000 0.484 93 Y N 0.969 121.449 120.300 0.300 0.000 2.341 93 Y HA 0.706 5.273 4.550 0.029 0.000 0.337 93 Y C 0.173 176.185 175.900 0.187 0.000 1.014 93 Y CA -1.056 57.139 58.100 0.157 0.000 1.111 93 Y CB 1.736 40.283 38.460 0.145 0.000 1.194 93 Y HN 0.886 nan 8.280 nan 0.000 0.462 94 A N 3.556 126.532 122.820 0.259 0.000 2.320 94 A HA 0.677 5.014 4.320 0.028 0.000 0.287 94 A C -0.399 177.285 177.584 0.167 0.000 1.181 94 A CA -0.443 51.710 52.037 0.193 0.000 0.831 94 A CB -0.204 18.870 19.000 0.123 0.000 1.102 94 A HN 0.718 nan 8.150 nan 0.000 0.513 95 V N -0.769 119.187 119.914 0.071 0.000 3.001 95 V HA 0.934 5.070 4.120 0.028 0.000 0.314 95 V C -0.001 175.978 176.094 -0.192 0.000 1.099 95 V CA -0.575 61.722 62.300 -0.006 0.000 0.989 95 V CB 1.629 33.495 31.823 0.071 0.000 1.040 95 V HN 1.525 nan 8.190 nan 0.000 0.434 96 A N 2.522 125.175 122.820 -0.277 0.000 2.277 96 A HA 0.761 5.098 4.320 0.028 0.000 0.318 96 A C -0.303 177.177 177.584 -0.174 0.000 1.339 96 A CA -0.266 51.551 52.037 -0.367 0.000 0.875 96 A CB 0.801 19.552 19.000 -0.416 0.000 1.158 96 A HN 2.079 nan 8.150 nan 0.000 0.514 97 V N 4.149 123.943 119.914 -0.201 0.000 2.539 97 V HA 0.839 4.975 4.120 0.028 0.000 0.292 97 V C -0.054 175.993 176.094 -0.079 0.000 1.045 97 V CA -0.012 62.237 62.300 -0.084 0.000 0.945 97 V CB 1.291 33.087 31.823 -0.045 0.000 0.993 97 V HN 1.311 nan 8.190 nan 0.000 0.464 98 V N 2.848 122.766 119.914 0.006 0.000 3.156 98 V HA 0.681 4.818 4.120 0.028 0.000 0.311 98 V C -0.357 175.796 176.094 0.098 0.000 1.208 98 V CA -1.331 60.979 62.300 0.017 0.000 1.063 98 V CB 1.766 33.507 31.823 -0.136 0.000 1.098 98 V HN 0.926 nan 8.190 nan 0.000 0.452 99 K N 1.211 121.630 120.400 0.032 0.000 2.205 99 K HA 0.358 4.695 4.320 0.028 0.000 0.279 99 K C -0.245 176.283 176.600 -0.120 0.000 1.027 99 K CA -0.520 55.718 56.287 -0.082 0.000 0.932 99 K CB 1.344 33.781 32.500 -0.105 0.000 1.032 99 K HN 0.746 nan 8.250 nan 0.000 0.466 100 K N 0.766 121.069 120.400 -0.162 0.000 2.485 100 K HA -0.048 4.289 4.320 0.028 0.000 0.277 100 K C 0.658 177.196 176.600 -0.104 0.000 0.990 100 K CA 1.189 57.404 56.287 -0.120 0.000 0.994 100 K CB 0.185 32.616 32.500 -0.115 0.000 0.906 100 K HN 0.801 nan 8.250 nan 0.000 0.488 101 G N 2.257 111.006 108.800 -0.085 0.000 2.157 101 G HA2 -0.280 3.697 3.960 0.028 0.000 0.248 101 G HA3 -0.280 3.697 3.960 0.028 0.000 0.248 101 G C 0.528 175.405 174.900 -0.038 0.000 0.979 101 G CA 0.633 45.698 45.100 -0.058 0.000 0.650 101 G HN 0.783 nan 8.290 nan 0.000 0.529 102 T N -2.097 112.423 114.554 -0.057 0.000 3.107 102 T HA 0.432 4.799 4.350 0.028 0.000 0.249 102 T C 1.331 176.055 174.700 0.040 0.000 1.096 102 T CA 1.120 63.238 62.100 0.030 0.000 1.012 102 T CB -0.027 68.916 68.868 0.124 0.000 0.977 102 T HN 0.767 nan 8.240 nan 0.000 0.527 103 E N 0.339 120.500 120.200 -0.065 0.000 5.279 103 E HA -0.304 4.063 4.350 0.028 0.000 0.177 103 E C 0.175 176.762 176.600 -0.022 0.000 1.169 103 E CA 1.608 57.988 56.400 -0.034 0.000 1.892 103 E CB -2.267 27.455 29.700 0.036 0.000 1.841 103 E HN 0.849 nan 8.360 nan 0.000 0.361 104 F N 2.351 122.321 119.950 0.033 0.000 2.595 104 F HA 0.306 4.850 4.527 0.028 0.000 0.359 104 F C 0.908 176.751 175.800 0.072 0.000 1.147 104 F CA 0.353 58.383 58.000 0.050 0.000 1.341 104 F CB 0.433 39.465 39.000 0.053 0.000 1.104 104 F HN -0.039 nan 8.300 nan 0.000 0.603 105 T N 0.485 115.187 114.554 0.248 0.000 2.919 105 T HA 0.344 4.711 4.350 0.028 0.000 0.282 105 T C 0.731 175.630 174.700 0.331 0.000 1.020 105 T CA -0.211 61.992 62.100 0.172 0.000 0.994 105 T CB 1.234 70.171 68.868 0.115 0.000 1.180 105 T HN 0.907 nan 8.240 nan 0.000 0.566 106 V N 1.332 121.411 119.914 0.275 0.000 2.546 106 V HA -0.157 3.980 4.120 0.028 0.000 0.254 106 V C 1.823 178.093 176.094 0.292 0.000 1.076 106 V CA 2.161 64.667 62.300 0.343 0.000 1.087 106 V CB -1.163 30.771 31.823 0.185 0.000 0.674 106 V HN 0.805 nan 8.190 nan 0.000 0.470 107 N N 0.406 119.230 118.700 0.207 0.000 2.515 107 N HA -0.023 4.734 4.740 0.028 0.000 0.185 107 N C 0.543 176.162 175.510 0.181 0.000 1.109 107 N CA 1.087 54.238 53.050 0.168 0.000 0.903 107 N CB -0.029 38.522 38.487 0.105 0.000 0.969 107 N HN 0.629 nan 8.380 nan 0.000 0.450 108 D N 0.169 120.705 120.400 0.227 0.000 2.501 108 D HA 0.151 4.807 4.640 0.028 0.000 0.226 108 D C 1.547 177.905 176.300 0.096 0.000 1.198 108 D CA -0.136 53.959 54.000 0.158 0.000 0.830 108 D CB 0.437 41.354 40.800 0.196 0.000 1.014 108 D HN 0.178 nan 8.370 nan 0.000 0.496 109 L N 0.155 121.499 121.223 0.201 0.000 2.275 109 L HA -0.064 4.293 4.340 0.028 0.000 0.215 109 L C 1.364 178.026 176.870 -0.347 0.000 1.119 109 L CA 0.562 55.503 54.840 0.169 0.000 0.790 109 L CB -0.176 42.255 42.059 0.620 0.000 0.919 109 L HN -0.010 nan 8.230 nan 0.000 0.443 110 Q N 0.339 119.754 119.800 -0.642 0.000 2.274 110 Q HA 0.189 4.546 4.340 0.028 0.000 0.280 110 Q C 1.042 176.717 176.000 -0.542 0.000 1.047 110 Q CA 0.965 56.094 55.803 -1.123 0.000 0.907 110 Q CB 0.495 28.855 28.738 -0.630 0.000 1.171 110 Q HN 0.330 nan 8.270 nan 0.000 0.381 111 G N 2.893 111.404 108.800 -0.482 0.000 2.175 111 G HA2 -0.196 3.781 3.960 0.028 0.000 0.244 111 G HA3 -0.196 3.781 3.960 0.028 0.000 0.244 111 G C -0.217 174.604 174.900 -0.132 0.000 0.982 111 G CA 0.041 45.009 45.100 -0.219 0.000 0.641 111 G HN 0.509 nan 8.290 nan 0.000 0.527 112 K N 1.110 121.449 120.400 -0.102 0.000 2.109 112 K HA 0.646 4.983 4.320 0.028 0.000 0.243 112 K C 0.785 177.446 176.600 0.101 0.000 1.006 112 K CA 0.279 56.521 56.287 -0.075 0.000 0.917 112 K CB 0.864 33.234 32.500 -0.216 0.000 1.081 112 K HN 0.462 nan 8.250 nan 0.000 0.468 113 T N -1.995 112.555 114.554 -0.006 0.000 2.907 113 T HA 0.520 4.887 4.350 0.028 0.000 0.284 113 T C 0.125 174.745 174.700 -0.133 0.000 1.004 113 T CA -0.774 61.323 62.100 -0.005 0.000 1.063 113 T CB 0.915 69.773 68.868 -0.017 0.000 0.992 113 T HN 0.487 nan 8.240 nan 0.000 0.483 114 S N 0.144 115.715 115.700 -0.214 0.000 2.569 114 S HA 0.675 5.162 4.470 0.028 0.000 0.280 114 S C -0.817 173.711 174.600 -0.120 0.000 1.111 114 S CA -1.014 56.971 58.200 -0.359 0.000 0.887 114 S CB 0.775 63.451 63.200 -0.872 0.000 1.095 114 S HN 0.979 nan 8.310 nan 0.000 0.476 115 c N 3.013 121.473 118.600 -0.233 0.000 2.345 115 c HA 0.700 5.287 4.570 0.028 0.000 0.323 115 c C -0.160 173.856 174.090 -0.122 0.000 1.276 115 c CA -0.520 55.755 56.329 -0.090 0.000 1.543 115 c CB -0.268 42.116 42.510 -0.210 0.000 2.211 115 c HN 0.921 nan 8.230 nan 0.000 0.493 116 H N 0.758 119.874 119.070 0.078 0.000 2.679 116 H HA 0.275 4.848 4.556 0.028 0.000 0.367 116 H C 0.815 176.192 175.328 0.081 0.000 1.162 116 H CA -0.120 56.021 56.048 0.155 0.000 1.181 116 H CB 2.073 31.986 29.762 0.252 0.000 1.693 116 H HN 0.697 nan 8.280 nan 0.000 0.538 117 T N -0.266 114.386 114.554 0.164 0.000 2.904 117 T HA 0.164 4.531 4.350 0.028 0.000 0.267 117 T C 0.966 175.677 174.700 0.019 0.000 1.059 117 T CA 0.676 62.785 62.100 0.016 0.000 1.137 117 T CB 0.177 68.937 68.868 -0.179 0.000 0.879 117 T HN 0.811 nan 8.240 nan 0.000 0.467 118 G N 0.359 109.196 108.800 0.063 0.000 2.384 118 G HA2 0.411 4.388 3.960 0.028 0.000 0.300 118 G HA3 0.411 4.388 3.960 0.028 0.000 0.300 118 G C -1.670 173.172 174.900 -0.096 0.000 1.582 118 G CA -0.844 44.242 45.100 -0.024 0.000 0.875 118 G HN 0.448 nan 8.290 nan 0.000 0.628 119 L N 1.534 122.583 121.223 -0.290 0.000 2.499 119 L HA 0.477 4.834 4.340 0.028 0.000 0.273 119 L C 1.624 178.218 176.870 -0.460 0.000 1.195 119 L CA 2.453 56.896 54.840 -0.661 0.000 0.882 119 L CB 0.769 42.432 42.059 -0.660 0.000 1.133 119 L HN 2.351 nan 8.230 nan 0.000 0.483 120 G N 3.200 111.679 108.800 -0.536 0.000 2.184 120 G HA2 -0.293 3.684 3.960 0.028 0.000 0.264 120 G HA3 -0.293 3.684 3.960 0.028 0.000 0.264 120 G C 0.631 175.545 174.900 0.024 0.000 0.975 120 G CA 0.452 45.477 45.100 -0.125 0.000 0.642 120 G HN 0.654 nan 8.290 nan 0.000 0.536 121 R N 0.473 121.013 120.500 0.066 0.000 2.500 121 R HA 0.588 4.945 4.340 0.028 0.000 0.275 121 R C 1.608 178.045 176.300 0.229 0.000 1.051 121 R CA 0.047 56.206 56.100 0.099 0.000 1.088 121 R CB 0.826 31.144 30.300 0.030 0.000 1.063 121 R HN 0.166 nan 8.270 nan 0.000 0.511 122 S N 1.636 117.490 115.700 0.258 0.000 2.398 122 S HA -0.270 4.217 4.470 0.028 0.000 0.220 122 S C 1.934 176.649 174.600 0.191 0.000 1.038 122 S CA 1.817 60.164 58.200 0.244 0.000 1.080 122 S CB -0.333 62.951 63.200 0.141 0.000 1.039 122 S HN 0.795 nan 8.310 nan 0.000 0.419 123 A N 1.008 123.988 122.820 0.267 0.000 1.930 123 A HA 0.136 4.473 4.320 0.028 0.000 0.217 123 A C 2.245 179.953 177.584 0.206 0.000 1.175 123 A CA 1.653 53.845 52.037 0.257 0.000 0.627 123 A CB -1.175 18.110 19.000 0.474 0.000 0.815 123 A HN 0.557 nan 8.150 nan 0.000 0.443 124 G N -3.159 105.771 108.800 0.217 0.000 2.623 124 G HA2 0.039 4.016 3.960 0.028 0.000 0.214 124 G HA3 0.039 4.016 3.960 0.028 0.000 0.214 124 G C 1.109 176.259 174.900 0.416 0.000 1.138 124 G CA 0.902 46.158 45.100 0.260 0.000 0.794 124 G HN 0.644 nan 8.290 nan 0.000 0.535 125 W N -0.346 121.001 121.300 0.078 0.000 5.441 125 W HA 0.064 4.741 4.660 0.027 0.000 0.169 125 W C 1.578 178.086 176.519 -0.020 0.000 1.574 125 W CA 0.161 57.530 57.345 0.040 0.000 2.017 125 W CB -0.608 28.854 29.460 0.004 0.000 0.678 125 W HN 0.206 nan 8.180 nan 0.000 1.088 126 N N 1.254 120.075 118.700 0.202 0.000 2.061 126 N HA -0.233 4.523 4.740 0.028 0.000 0.193 126 N C 1.612 177.124 175.510 0.003 0.000 1.030 126 N CA 2.197 55.295 53.050 0.081 0.000 0.856 126 N CB -0.159 38.486 38.487 0.264 0.000 1.023 126 N HN -0.060 nan 8.380 nan 0.000 0.424 127 I N 1.229 121.834 120.570 0.058 0.000 2.110 127 I HA -0.124 4.063 4.170 0.028 0.000 0.236 127 I C -0.637 175.491 176.117 0.017 0.000 1.068 127 I CA 1.300 62.631 61.300 0.052 0.000 1.333 127 I CB -2.514 35.524 38.000 0.064 0.000 1.054 127 I HN 0.092 nan 8.210 nan 0.000 0.402 128 P HA -0.145 nan 4.420 nan 0.000 0.215 128 P C 1.973 179.109 177.300 -0.273 0.000 1.157 128 P CA 1.644 64.547 63.100 -0.328 0.000 0.868 128 P CB -0.041 30.884 31.700 -1.292 0.000 0.788 129 I N 0.156 120.426 120.570 -0.499 0.000 2.252 129 I HA -0.085 4.101 4.170 0.028 0.000 0.245 129 I C 2.782 178.656 176.117 -0.405 0.000 1.102 129 I CA 1.704 62.649 61.300 -0.592 0.000 1.385 129 I CB -2.389 34.916 38.000 -1.157 0.000 1.064 129 I HN 0.021 nan 8.210 nan 0.000 0.414 130 G N 0.430 109.040 108.800 -0.316 0.000 2.442 130 G HA2 -0.230 3.747 3.960 0.028 0.000 0.219 130 G HA3 -0.230 3.747 3.960 0.028 0.000 0.219 130 G C 1.684 176.534 174.900 -0.082 0.000 1.141 130 G CA 1.435 46.423 45.100 -0.185 0.000 0.763 130 G HN 0.345 nan 8.290 nan 0.000 0.554 131 T N 1.241 115.773 114.554 -0.036 0.000 2.777 131 T HA 0.007 4.374 4.350 0.028 0.000 0.266 131 T C 2.409 177.087 174.700 -0.037 0.000 1.040 131 T CA 0.766 62.867 62.100 0.001 0.000 1.141 131 T CB -0.180 68.736 68.868 0.079 0.000 0.868 131 T HN 0.150 nan 8.240 nan 0.000 0.444 132 L N 0.185 121.359 121.223 -0.082 0.000 2.201 132 L HA 0.032 4.388 4.340 0.028 0.000 0.212 132 L C 2.344 179.081 176.870 -0.222 0.000 1.105 132 L CA 0.925 55.649 54.840 -0.193 0.000 0.775 132 L CB -0.481 41.357 42.059 -0.369 0.000 0.913 132 L HN 0.273 nan 8.230 nan 0.000 0.440 133 I N -1.223 119.238 120.570 -0.181 0.000 2.286 133 I HA -0.294 3.893 4.170 0.028 0.000 0.245 133 I C 2.670 178.774 176.117 -0.021 0.000 1.104 133 I CA 0.984 62.221 61.300 -0.104 0.000 1.397 133 I CB -0.472 37.478 38.000 -0.084 0.000 1.072 133 I HN 0.352 nan 8.210 nan 0.000 0.417 134 H N 2.120 121.146 119.070 -0.075 0.000 2.353 134 H HA -0.122 4.451 4.556 0.029 0.000 0.300 134 H C 2.108 177.404 175.328 -0.053 0.000 1.090 134 H CA 1.611 57.631 56.048 -0.046 0.000 1.327 134 H CB 0.168 29.902 29.762 -0.047 0.000 1.383 134 H HN 0.244 nan 8.280 nan 0.000 0.508 135 R N -0.603 119.889 120.500 -0.013 0.000 2.280 135 R HA 0.002 4.359 4.340 0.028 0.000 0.207 135 R C 1.472 177.723 176.300 -0.082 0.000 1.043 135 R CA 0.584 56.652 56.100 -0.053 0.000 1.006 135 R CB 0.259 30.533 30.300 -0.043 0.000 0.885 135 R HN 0.535 nan 8.270 nan 0.000 0.467 136 G N -0.234 108.511 108.800 -0.092 0.000 2.157 136 G HA2 -0.352 3.625 3.960 0.028 0.000 0.248 136 G HA3 -0.352 3.625 3.960 0.028 0.000 0.248 136 G C 0.889 175.756 174.900 -0.055 0.000 0.979 136 G CA 0.284 45.342 45.100 -0.070 0.000 0.650 136 G HN 0.446 nan 8.290 nan 0.000 0.529 137 A N -0.445 122.318 122.820 -0.095 0.000 1.897 137 A HA 0.471 4.808 4.320 0.028 0.000 0.215 137 A C 1.277 178.744 177.584 -0.195 0.000 1.181 137 A CA 1.249 53.248 52.037 -0.063 0.000 0.620 137 A CB -0.003 18.947 19.000 -0.083 0.000 0.821 137 A HN 0.773 nan 8.150 nan 0.000 0.443 138 I N 1.477 121.791 120.570 -0.426 0.000 2.304 138 I HA 0.109 4.296 4.170 0.028 0.000 0.291 138 I C -0.635 175.428 176.117 -0.090 0.000 1.018 138 I CA -0.245 60.824 61.300 -0.385 0.000 1.260 138 I CB 1.163 38.832 38.000 -0.553 0.000 1.390 138 I HN 0.324 nan 8.210 nan 0.000 0.475 139 E N 6.438 126.648 120.200 0.018 0.000 2.104 139 E HA 0.125 4.492 4.350 0.028 0.000 0.278 139 E C -1.257 175.450 176.600 0.179 0.000 1.127 139 E CA -0.086 56.356 56.400 0.071 0.000 0.897 139 E CB 0.672 30.407 29.700 0.059 0.000 1.043 139 E HN 0.446 nan 8.360 nan 0.000 0.410 140 W N 3.363 124.624 121.300 -0.064 0.000 3.268 140 W HA 0.158 4.836 4.660 0.028 0.000 0.330 140 W C -0.043 176.447 176.519 -0.048 0.000 1.074 140 W CA -0.393 56.922 57.345 -0.050 0.000 1.263 140 W CB 1.150 30.574 29.460 -0.061 0.000 1.250 140 W HN 0.330 nan 8.180 nan 0.000 0.425 141 E N 2.893 122.868 120.200 -0.374 0.000 2.447 141 E HA 0.384 4.751 4.350 0.028 0.000 0.195 141 E C 0.953 177.177 176.600 -0.627 0.000 1.028 141 E CA 0.956 57.150 56.400 -0.344 0.000 0.876 141 E CB 0.949 30.501 29.700 -0.247 0.000 0.885 141 E HN 0.606 nan 8.360 nan 0.000 0.500 142 G N 0.151 108.078 108.800 -1.455 0.000 2.343 142 G HA2 0.002 3.979 3.960 0.028 0.000 0.289 142 G HA3 0.002 3.979 3.960 0.028 0.000 0.289 142 G C 0.240 174.321 174.900 -1.365 0.000 1.295 142 G CA -0.572 43.622 45.100 -1.511 0.000 0.869 142 G HN -0.073 nan 8.290 nan 0.000 0.522 143 I N 0.600 120.864 120.570 -0.509 0.000 2.315 143 I HA -0.110 4.077 4.170 0.028 0.000 0.251 143 I C 2.317 178.347 176.117 -0.146 0.000 1.125 143 I CA 1.754 62.992 61.300 -0.104 0.000 1.392 143 I CB -0.748 37.268 38.000 0.027 0.000 1.065 143 I HN 0.698 nan 8.210 nan 0.000 0.424 144 E N 0.179 120.248 120.200 -0.218 0.000 2.511 144 E HA -0.065 4.302 4.350 0.028 0.000 0.196 144 E C 1.576 178.075 176.600 -0.169 0.000 1.066 144 E CA 0.649 56.959 56.400 -0.150 0.000 0.871 144 E CB 0.108 29.733 29.700 -0.125 0.000 0.863 144 E HN 0.489 nan 8.360 nan 0.000 0.520 145 S N -0.573 114.953 115.700 -0.290 0.000 2.577 145 S HA 0.379 4.866 4.470 0.028 0.000 0.219 145 S C 0.732 175.291 174.600 -0.069 0.000 0.962 145 S CA -0.063 58.005 58.200 -0.221 0.000 0.921 145 S CB 0.808 63.798 63.200 -0.349 0.000 0.789 145 S HN 0.271 nan 8.310 nan 0.000 0.497 146 G N 1.535 110.336 108.800 0.002 0.000 2.525 146 G HA2 0.081 4.058 3.960 0.028 0.000 0.685 146 G HA3 0.081 4.058 3.960 0.028 0.000 0.685 146 G C -0.379 174.727 174.900 0.343 0.000 1.290 146 G CA -0.586 44.599 45.100 0.141 0.000 0.915 146 G HN 1.193 nan 8.290 nan 0.000 0.548 147 S N -1.056 114.814 115.700 0.283 0.000 2.593 147 S HA 0.456 4.943 4.470 0.028 0.000 0.269 147 S C 1.603 176.379 174.600 0.293 0.000 1.334 147 S CA 0.231 58.608 58.200 0.296 0.000 1.015 147 S CB 1.622 64.920 63.200 0.163 0.000 0.912 147 S HN 1.644 nan 8.310 nan 0.000 0.541 148 V N 1.782 121.746 119.914 0.084 0.000 2.427 148 V HA -0.121 4.016 4.120 0.028 0.000 0.248 148 V C 2.687 178.807 176.094 0.043 0.000 1.051 148 V CA 2.019 64.173 62.300 -0.244 0.000 1.048 148 V CB -1.191 30.418 31.823 -0.356 0.000 0.666 148 V HN 0.930 nan 8.190 nan 0.000 0.456 149 E N -0.201 120.098 120.200 0.165 0.000 2.118 149 E HA -0.310 4.056 4.350 0.028 0.000 0.195 149 E C 2.280 178.980 176.600 0.167 0.000 0.992 149 E CA 1.510 58.038 56.400 0.213 0.000 0.804 149 E CB -0.106 29.655 29.700 0.102 0.000 0.741 149 E HN 0.662 nan 8.360 nan 0.000 0.458 150 Q N 0.334 120.219 119.800 0.142 0.000 2.079 150 Q HA -0.144 4.213 4.340 0.028 0.000 0.200 150 Q C 2.102 178.189 176.000 0.143 0.000 0.974 150 Q CA 1.299 57.184 55.803 0.137 0.000 0.840 150 Q CB -0.066 28.754 28.738 0.137 0.000 0.898 150 Q HN 0.223 nan 8.270 nan 0.000 0.430 151 A N -0.090 122.819 122.820 0.149 0.000 1.930 151 A HA -0.093 4.244 4.320 0.028 0.000 0.217 151 A C 2.144 179.782 177.584 0.091 0.000 1.175 151 A CA 1.314 53.430 52.037 0.132 0.000 0.627 151 A CB -0.472 18.622 19.000 0.156 0.000 0.815 151 A HN 0.299 nan 8.150 nan 0.000 0.443 152 V N -0.285 119.680 119.914 0.085 0.000 2.379 152 V HA -0.178 3.959 4.120 0.028 0.000 0.245 152 V C 2.987 179.240 176.094 0.264 0.000 1.044 152 V CA 1.719 64.106 62.300 0.145 0.000 1.036 152 V CB -1.054 30.881 31.823 0.186 0.000 0.664 152 V HN 0.582 nan 8.190 nan 0.000 0.453 153 A N -0.319 122.635 122.820 0.223 0.000 2.015 153 A HA -0.220 4.117 4.320 0.028 0.000 0.219 153 A C 2.311 179.996 177.584 0.168 0.000 1.163 153 A CA 1.939 54.099 52.037 0.205 0.000 0.646 153 A CB -0.390 18.701 19.000 0.152 0.000 0.806 153 A HN 0.530 nan 8.150 nan 0.000 0.448 154 K N -1.930 118.560 120.400 0.150 0.000 2.243 154 K HA -0.020 4.317 4.320 0.028 0.000 0.201 154 K C 1.606 178.275 176.600 0.115 0.000 1.051 154 K CA 0.831 57.189 56.287 0.118 0.000 0.970 154 K CB -0.208 32.359 32.500 0.111 0.000 0.755 154 K HN 0.379 nan 8.250 nan 0.000 0.465 155 F N 0.754 120.664 119.950 -0.067 0.000 2.074 155 F HA 0.105 4.649 4.527 0.028 0.000 0.290 155 F C 0.237 175.902 175.800 -0.225 0.000 1.118 155 F CA 0.733 58.599 58.000 -0.223 0.000 1.199 155 F CB -0.058 38.679 39.000 -0.438 0.000 1.012 155 F HN -0.216 nan 8.300 nan 0.000 0.472 156 F N 0.983 121.023 119.950 0.150 0.000 2.399 156 F HA 0.181 4.725 4.527 0.028 0.000 0.342 156 F C 1.862 177.674 175.800 0.019 0.000 1.106 156 F CA -0.038 57.984 58.000 0.038 0.000 1.196 156 F CB 0.659 39.781 39.000 0.204 0.000 1.163 156 F HN 0.028 nan 8.300 nan 0.000 0.547 157 S N 1.466 117.266 115.700 0.167 0.000 2.382 157 S HA 0.260 4.747 4.470 0.028 0.000 0.228 157 S C 0.607 175.277 174.600 0.117 0.000 1.027 157 S CA 0.584 58.838 58.200 0.089 0.000 0.991 157 S CB -0.254 62.968 63.200 0.037 0.000 0.823 157 S HN 0.873 nan 8.310 nan 0.000 0.469 158 A N -0.469 122.441 122.820 0.150 0.000 2.599 158 A HA 0.716 5.053 4.320 0.028 0.000 0.294 158 A C -0.678 176.985 177.584 0.132 0.000 1.055 158 A CA -0.597 51.516 52.037 0.128 0.000 0.683 158 A CB 1.111 20.160 19.000 0.081 0.000 1.278 158 A HN 0.342 nan 8.150 nan 0.000 0.412 159 S N -0.938 114.838 115.700 0.128 0.000 2.671 159 S HA 0.698 5.185 4.470 0.028 0.000 0.277 159 S C -1.214 173.460 174.600 0.124 0.000 1.165 159 S CA -0.423 57.851 58.200 0.123 0.000 0.822 159 S CB 1.530 64.824 63.200 0.158 0.000 1.150 159 S HN 1.782 nan 8.310 nan 0.000 0.479 160 c N 2.322 121.018 118.600 0.160 0.000 2.356 160 c HA 0.766 5.353 4.570 0.028 0.000 0.324 160 c C -1.040 173.149 174.090 0.165 0.000 1.167 160 c CA -0.155 56.268 56.329 0.158 0.000 1.420 160 c CB -1.197 41.438 42.510 0.208 0.000 2.036 160 c HN 0.605 nan 8.230 nan 0.000 0.435 161 V N 8.397 128.352 119.914 0.070 0.000 2.320 161 V HA 0.315 4.452 4.120 0.028 0.000 0.268 161 V C -2.217 173.851 176.094 -0.044 0.000 1.021 161 V CA -1.290 61.005 62.300 -0.008 0.000 0.813 161 V CB 1.064 32.789 31.823 -0.163 0.000 1.054 161 V HN 0.724 nan 8.190 nan 0.000 0.444 162 P HA 0.176 nan 4.420 nan 0.000 0.258 162 P C 1.124 178.385 177.300 -0.066 0.000 1.172 162 P CA 1.675 64.769 63.100 -0.009 0.000 0.762 162 P CB 0.482 32.196 31.700 0.023 0.000 0.764 163 G N 2.402 111.164 108.800 -0.063 0.000 2.195 163 G HA2 -0.160 3.817 3.960 0.028 0.000 0.224 163 G HA3 -0.160 3.817 3.960 0.028 0.000 0.224 163 G C 0.403 175.223 174.900 -0.133 0.000 0.990 163 G CA -0.114 44.938 45.100 -0.081 0.000 0.639 163 G HN 0.822 nan 8.290 nan 0.000 0.514 164 A N 0.753 123.475 122.820 -0.162 0.000 2.488 164 A HA 0.621 4.958 4.320 0.028 0.000 0.249 164 A C 1.392 178.917 177.584 -0.098 0.000 1.083 164 A CA 1.750 53.678 52.037 -0.182 0.000 0.768 164 A CB 0.243 19.144 19.000 -0.164 0.000 1.017 164 A HN 1.545 nan 8.150 nan 0.000 0.496 165 T N -0.431 114.072 114.554 -0.086 0.000 3.043 165 T HA 0.327 4.694 4.350 0.028 0.000 0.272 165 T C 0.995 175.680 174.700 -0.024 0.000 0.990 165 T CA 0.459 62.531 62.100 -0.046 0.000 0.897 165 T CB -0.337 68.507 68.868 -0.040 0.000 1.111 165 T HN 0.452 nan 8.240 nan 0.000 0.529 166 I N -0.106 120.452 120.570 -0.020 0.000 3.443 166 I HA 0.308 4.495 4.170 0.028 0.000 0.277 166 I C 0.215 176.345 176.117 0.021 0.000 1.169 166 I CA 0.010 61.315 61.300 0.007 0.000 1.419 166 I CB 0.333 38.346 38.000 0.021 0.000 1.331 166 I HN 0.074 nan 8.210 nan 0.000 0.458 167 E N 2.248 122.463 120.200 0.025 0.000 2.113 167 E HA 0.210 4.577 4.350 0.028 0.000 0.273 167 E C 0.156 176.777 176.600 0.037 0.000 0.924 167 E CA -0.120 56.306 56.400 0.043 0.000 0.764 167 E CB 1.725 31.469 29.700 0.073 0.000 1.104 167 E HN 0.255 nan 8.360 nan 0.000 0.406 168 Q N 1.853 121.674 119.800 0.035 0.000 2.181 168 Q HA -0.164 4.193 4.340 0.028 0.000 0.205 168 Q C 1.517 177.544 176.000 0.044 0.000 0.980 168 Q CA 1.308 57.129 55.803 0.031 0.000 0.862 168 Q CB 0.106 28.861 28.738 0.028 0.000 0.905 168 Q HN 0.327 nan 8.270 nan 0.000 0.429 169 K N 0.494 120.929 120.400 0.059 0.000 2.152 169 K HA -0.128 4.209 4.320 0.028 0.000 0.206 169 K C 1.658 178.313 176.600 0.090 0.000 1.048 169 K CA 0.907 57.240 56.287 0.078 0.000 0.933 169 K CB -0.078 32.480 32.500 0.097 0.000 0.721 169 K HN 0.273 nan 8.250 nan 0.000 0.447 170 L N -0.176 121.097 121.223 0.083 0.000 2.610 170 L HA -0.103 4.254 4.340 0.028 0.000 0.232 170 L C 1.578 178.479 176.870 0.052 0.000 1.149 170 L CA 0.163 55.050 54.840 0.077 0.000 0.872 170 L CB -0.018 42.072 42.059 0.052 0.000 0.992 170 L HN 0.238 nan 8.230 nan 0.000 0.447 171 c N -1.862 116.767 118.600 0.048 0.000 3.403 171 c HA 0.090 4.676 4.570 0.028 0.000 0.317 171 c C 2.632 176.754 174.090 0.053 0.000 1.346 171 c CA -0.517 55.837 56.329 0.042 0.000 1.743 171 c CB -0.058 42.464 42.510 0.021 0.000 2.308 171 c HN 0.473 nan 8.230 nan 0.000 0.675 172 R N 1.259 121.793 120.500 0.057 0.000 2.133 172 R HA -0.189 4.168 4.340 0.028 0.000 0.247 172 R C 1.663 178.003 176.300 0.067 0.000 1.151 172 R CA 1.608 57.742 56.100 0.055 0.000 0.971 172 R CB -0.012 30.323 30.300 0.058 0.000 0.866 172 R HN 0.464 nan 8.270 nan 0.000 0.447 173 Q N -0.611 119.244 119.800 0.091 0.000 2.403 173 Q HA 0.063 4.420 4.340 0.028 0.000 0.203 173 Q C 0.291 176.408 176.000 0.195 0.000 0.932 173 Q CA 0.132 56.008 55.803 0.122 0.000 0.945 173 Q CB 0.200 29.003 28.738 0.109 0.000 1.045 173 Q HN 0.308 nan 8.270 nan 0.000 0.511 174 c N 2.267 120.956 118.600 0.149 0.000 2.644 174 c HA 0.213 4.800 4.570 0.028 0.000 0.417 174 c C 0.982 175.032 174.090 -0.066 0.000 1.304 174 c CA -0.685 55.727 56.329 0.139 0.000 2.035 174 c CB -0.004 42.551 42.510 0.076 0.000 2.673 174 c HN 0.246 nan 8.230 nan 0.000 0.602 175 K N 1.605 121.739 120.400 -0.443 0.000 2.130 175 K HA 0.606 4.943 4.320 0.028 0.000 0.268 175 K C 0.358 176.746 176.600 -0.354 0.000 0.983 175 K CA 0.499 56.444 56.287 -0.570 0.000 0.893 175 K CB 0.845 32.594 32.500 -1.253 0.000 1.066 175 K HN 1.091 nan 8.250 nan 0.000 0.450 176 G N 2.345 111.015 108.800 -0.216 0.000 2.316 176 G HA2 -0.114 3.863 3.960 0.028 0.000 0.349 176 G HA3 -0.114 3.863 3.960 0.028 0.000 0.349 176 G C -1.569 173.280 174.900 -0.085 0.000 1.274 176 G CA -0.903 44.114 45.100 -0.139 0.000 1.018 176 G HN 0.632 nan 8.290 nan 0.000 0.486 177 D N 1.079 121.441 120.400 -0.063 0.000 2.399 177 D HA 0.313 4.970 4.640 0.028 0.000 0.241 177 D C -1.185 175.093 176.300 -0.036 0.000 1.133 177 D CA -0.658 53.317 54.000 -0.043 0.000 0.890 177 D CB 1.293 42.072 40.800 -0.034 0.000 1.201 177 D HN 0.020 nan 8.370 nan 0.000 0.432 178 P HA -0.177 nan 4.420 nan 0.000 0.216 178 P C 0.814 178.104 177.300 -0.017 0.000 1.154 178 P CA 1.643 64.731 63.100 -0.019 0.000 0.865 178 P CB 0.329 32.020 31.700 -0.014 0.000 0.789 179 K N -1.768 118.622 120.400 -0.017 0.000 2.365 179 K HA 0.057 4.394 4.320 0.028 0.000 0.197 179 K C 1.477 178.067 176.600 -0.017 0.000 1.042 179 K CA 1.265 57.543 56.287 -0.015 0.000 0.987 179 K CB -0.787 31.705 32.500 -0.014 0.000 0.779 179 K HN 0.286 nan 8.250 nan 0.000 0.484 180 T N -2.947 111.594 114.554 -0.021 0.000 3.058 180 T HA 0.111 4.478 4.350 0.028 0.000 0.278 180 T C 1.204 175.888 174.700 -0.026 0.000 0.974 180 T CA -0.495 61.592 62.100 -0.021 0.000 0.893 180 T CB 0.021 68.876 68.868 -0.022 0.000 1.138 180 T HN 0.162 nan 8.240 nan 0.000 0.529 181 K N 0.123 120.504 120.400 -0.033 0.000 2.283 181 K HA 0.105 4.441 4.320 0.028 0.000 0.202 181 K C 1.694 178.281 176.600 -0.021 0.000 1.048 181 K CA 0.793 57.053 56.287 -0.046 0.000 0.948 181 K CB -0.465 32.000 32.500 -0.059 0.000 0.742 181 K HN 0.340 nan 8.250 nan 0.000 0.458 182 c N 1.631 120.225 118.600 -0.010 0.000 2.780 182 c HA 0.490 5.077 4.570 0.028 0.000 0.287 182 c C 0.908 174.996 174.090 -0.003 0.000 1.288 182 c CA -0.785 55.544 56.329 0.001 0.000 1.713 182 c CB -1.458 41.049 42.510 -0.004 0.000 1.955 182 c HN 0.551 nan 8.230 nan 0.000 0.613 183 A N 0.327 123.144 122.820 -0.003 0.000 2.425 183 A HA 0.338 4.675 4.320 0.028 0.000 0.242 183 A C 1.280 178.871 177.584 0.010 0.000 1.077 183 A CA -0.076 51.961 52.037 -0.000 0.000 0.781 183 A CB 0.229 19.228 19.000 -0.002 0.000 1.020 183 A HN 0.649 nan 8.150 nan 0.000 0.494 184 R N 0.384 120.895 120.500 0.017 0.000 2.241 184 R HA -0.131 4.226 4.340 0.028 0.000 0.224 184 R C 0.692 177.011 176.300 0.032 0.000 1.101 184 R CA 1.645 57.761 56.100 0.026 0.000 0.995 184 R CB -0.224 30.111 30.300 0.059 0.000 0.870 184 R HN 0.931 nan 8.270 nan 0.000 0.463 185 N N -0.581 118.137 118.700 0.030 0.000 2.235 185 N HA 0.186 4.942 4.740 0.028 0.000 0.231 185 N C -0.158 175.367 175.510 0.026 0.000 1.177 185 N CA -0.396 52.673 53.050 0.032 0.000 0.874 185 N CB 0.749 39.255 38.487 0.032 0.000 1.097 185 N HN -0.057 nan 8.380 nan 0.000 0.518 186 A N 1.962 124.797 122.820 0.024 0.000 2.366 186 A HA 0.263 4.600 4.320 0.028 0.000 0.250 186 A C -1.106 176.494 177.584 0.027 0.000 1.099 186 A CA -1.039 51.004 52.037 0.011 0.000 0.794 186 A CB -0.016 18.985 19.000 0.002 0.000 1.056 186 A HN 0.021 nan 8.150 nan 0.000 0.499 187 P HA -0.167 nan 4.420 nan 0.000 0.217 187 P C 0.326 177.727 177.300 0.168 0.000 1.151 187 P CA 1.518 64.615 63.100 -0.005 0.000 0.849 187 P CB -0.022 31.589 31.700 -0.148 0.000 0.787 188 Y N -0.901 119.413 120.300 0.024 0.000 2.532 188 Y HA 0.208 4.775 4.550 0.028 0.000 0.283 188 Y C 1.250 177.178 175.900 0.047 0.000 1.181 188 Y CA -1.013 57.114 58.100 0.044 0.000 1.256 188 Y CB -1.218 37.266 38.460 0.040 0.000 1.112 188 Y HN -0.046 nan 8.280 nan 0.000 0.521 189 S N -0.741 115.066 115.700 0.179 0.000 2.652 189 S HA 0.711 5.198 4.470 0.028 0.000 0.270 189 S C 0.678 175.321 174.600 0.072 0.000 1.243 189 S CA 0.080 58.340 58.200 0.100 0.000 0.999 189 S CB 1.716 64.954 63.200 0.062 0.000 0.973 189 S HN 0.674 nan 8.310 nan 0.000 0.544 190 G N 0.847 109.648 108.800 0.003 0.000 2.795 190 G HA2 -0.220 3.756 3.960 0.028 0.000 0.664 190 G HA3 -0.220 3.756 3.960 0.028 0.000 0.664 190 G C -0.101 174.771 174.900 -0.047 0.000 1.381 190 G CA 0.132 45.191 45.100 -0.067 0.000 0.853 190 G HN 0.860 nan 8.290 nan 0.000 0.545 191 Y N 0.474 120.795 120.300 0.035 0.000 2.181 191 Y HA -0.068 4.499 4.550 0.028 0.000 0.288 191 Y C 3.343 179.254 175.900 0.019 0.000 1.146 191 Y CA 2.271 60.367 58.100 -0.006 0.000 1.164 191 Y CB -0.513 37.888 38.460 -0.097 0.000 0.982 191 Y HN 0.448 nan 8.280 nan 0.000 0.515 192 S N -0.394 115.433 115.700 0.211 0.000 2.406 192 S HA -0.085 4.402 4.470 0.028 0.000 0.228 192 S C 2.369 177.163 174.600 0.322 0.000 1.020 192 S CA 0.929 59.262 58.200 0.223 0.000 0.965 192 S CB -0.809 62.502 63.200 0.185 0.000 0.798 192 S HN 0.641 nan 8.310 nan 0.000 0.488 193 G N 1.559 110.495 108.800 0.227 0.000 2.404 193 G HA2 -0.029 3.948 3.960 0.028 0.000 0.215 193 G HA3 -0.029 3.948 3.960 0.028 0.000 0.215 193 G C 1.575 176.533 174.900 0.097 0.000 1.174 193 G CA 0.782 46.025 45.100 0.238 0.000 0.780 193 G HN 0.554 nan 8.290 nan 0.000 0.537 194 A N 0.379 123.233 122.820 0.056 0.000 1.940 194 A HA 0.021 4.358 4.320 0.028 0.000 0.219 194 A C 2.156 179.660 177.584 -0.133 0.000 1.176 194 A CA 1.650 53.653 52.037 -0.056 0.000 0.631 194 A CB -0.540 18.458 19.000 -0.003 0.000 0.814 194 A HN 0.447 nan 8.150 nan 0.000 0.446 195 F N 0.257 120.105 119.950 -0.171 0.000 2.113 195 F HA -0.166 4.379 4.527 0.029 0.000 0.297 195 F C 2.160 177.761 175.800 -0.332 0.000 1.103 195 F CA 2.273 60.104 58.000 -0.280 0.000 1.248 195 F CB -0.524 38.287 39.000 -0.314 0.000 0.999 195 F HN 0.379 nan 8.300 nan 0.000 0.475 196 H N -1.452 117.481 119.070 -0.229 0.000 2.421 196 H HA -0.166 4.406 4.556 0.028 0.000 0.298 196 H C 2.540 177.537 175.328 -0.552 0.000 1.087 196 H CA 1.719 57.585 56.048 -0.303 0.000 1.330 196 H CB -0.710 29.066 29.762 0.023 0.000 1.388 196 H HN 0.497 nan 8.280 nan 0.000 0.526 197 c N 0.195 118.307 118.600 -0.813 0.000 2.425 197 c HA -0.097 4.490 4.570 0.028 0.000 0.277 197 c C 2.576 176.352 174.090 -0.523 0.000 1.280 197 c CA 0.670 56.307 56.329 -1.154 0.000 1.744 197 c CB -1.291 40.589 42.510 -1.050 0.000 1.989 197 c HN 0.636 nan 8.230 nan 0.000 0.491 198 L N 0.804 121.738 121.223 -0.481 0.000 2.023 198 L HA -0.089 4.268 4.340 0.028 0.000 0.205 198 L C 2.738 179.415 176.870 -0.321 0.000 1.073 198 L CA 2.241 56.862 54.840 -0.366 0.000 0.745 198 L CB -0.932 40.883 42.059 -0.406 0.000 0.900 198 L HN 0.417 nan 8.230 nan 0.000 0.435 199 K N -0.171 119.920 120.400 -0.514 0.000 2.074 199 K HA -0.243 4.094 4.320 0.028 0.000 0.209 199 K C 1.301 177.816 176.600 -0.141 0.000 1.048 199 K CA 2.103 58.190 56.287 -0.334 0.000 0.926 199 K CB -0.062 32.120 32.500 -0.529 0.000 0.713 199 K HN 0.340 nan 8.250 nan 0.000 0.444 200 D N -0.807 119.525 120.400 -0.115 0.000 2.363 200 D HA 0.029 4.686 4.640 0.028 0.000 0.226 200 D C 0.945 177.241 176.300 -0.008 0.000 1.020 200 D CA 1.083 55.082 54.000 -0.002 0.000 0.892 200 D CB 0.353 41.219 40.800 0.111 0.000 0.900 200 D HN 0.562 nan 8.370 nan 0.000 0.531 201 G N 0.953 109.721 108.800 -0.053 0.000 2.159 201 G HA2 -0.299 3.678 3.960 0.028 0.000 0.256 201 G HA3 -0.299 3.678 3.960 0.028 0.000 0.256 201 G C 1.207 176.093 174.900 -0.022 0.000 0.977 201 G CA 0.105 45.185 45.100 -0.033 0.000 0.652 201 G HN 0.200 nan 8.290 nan 0.000 0.531 202 K N 0.448 120.831 120.400 -0.028 0.000 2.459 202 K HA 0.287 4.624 4.320 0.028 0.000 0.193 202 K C 1.254 177.830 176.600 -0.040 0.000 1.030 202 K CA 0.957 57.248 56.287 0.006 0.000 1.026 202 K CB 0.539 33.101 32.500 0.103 0.000 0.809 202 K HN 0.825 nan 8.250 nan 0.000 0.504 203 G N 0.134 108.877 108.800 -0.094 0.000 2.667 203 G HA2 0.240 4.217 3.960 0.028 0.000 0.298 203 G HA3 0.240 4.217 3.960 0.028 0.000 0.298 203 G C -0.540 174.302 174.900 -0.097 0.000 1.377 203 G CA -0.495 44.535 45.100 -0.117 0.000 0.964 203 G HN -0.196 nan 8.290 nan 0.000 0.493 204 D N -0.481 119.868 120.400 -0.084 0.000 2.305 204 D HA 0.052 4.709 4.640 0.028 0.000 0.206 204 D C 0.582 176.941 176.300 0.098 0.000 0.974 204 D CA 0.870 54.876 54.000 0.009 0.000 0.871 204 D CB 1.481 42.196 40.800 -0.140 0.000 0.947 204 D HN 0.215 nan 8.370 nan 0.000 0.516 205 V N -0.156 119.690 119.914 -0.114 0.000 2.932 205 V HA 0.664 4.801 4.120 0.028 0.000 0.307 205 V C -1.849 173.899 176.094 -0.577 0.000 1.147 205 V CA -0.792 61.337 62.300 -0.285 0.000 0.951 205 V CB 2.104 33.735 31.823 -0.321 0.000 1.031 205 V HN 0.002 nan 8.190 nan 0.000 0.426 206 A N 5.582 128.040 122.820 -0.602 0.000 2.319 206 A HA 0.843 5.180 4.320 0.028 0.000 0.310 206 A C -1.238 175.957 177.584 -0.648 0.000 1.152 206 A CA -0.367 51.335 52.037 -0.558 0.000 0.783 206 A CB 0.821 19.638 19.000 -0.304 0.000 1.184 206 A HN 0.753 nan 8.150 nan 0.000 0.474 207 F N 3.238 123.000 119.950 -0.314 0.000 2.377 207 F HA 0.436 4.980 4.527 0.028 0.000 0.360 207 F C 0.860 176.594 175.800 -0.111 0.000 1.147 207 F CA -0.088 57.735 58.000 -0.295 0.000 1.170 207 F CB 0.729 39.494 39.000 -0.392 0.000 1.339 207 F HN 0.518 nan 8.300 nan 0.000 0.552 208 V N 0.225 120.179 119.914 0.067 0.000 3.856 208 V HA 0.686 4.822 4.120 0.028 0.000 0.302 208 V C -0.527 175.667 176.094 0.167 0.000 1.389 208 V CA -1.204 61.212 62.300 0.194 0.000 0.964 208 V CB 1.686 33.577 31.823 0.113 0.000 1.227 208 V HN 0.444 nan 8.190 nan 0.000 0.474 209 K N -0.605 119.803 120.400 0.012 0.000 2.313 209 K HA 0.496 4.833 4.320 0.028 0.000 0.235 209 K C 1.161 177.605 176.600 -0.260 0.000 1.035 209 K CA -0.021 56.186 56.287 -0.132 0.000 0.868 209 K CB 1.002 33.201 32.500 -0.502 0.000 1.232 209 K HN 0.881 nan 8.250 nan 0.000 0.459 210 H N -0.525 118.381 119.070 -0.273 0.000 2.489 210 H HA -0.089 4.483 4.556 0.027 0.000 0.293 210 H C 0.887 175.873 175.328 -0.571 0.000 1.066 210 H CA 1.835 57.579 56.048 -0.505 0.000 1.305 210 H CB -0.384 28.805 29.762 -0.955 0.000 1.386 210 H HN 0.785 nan 8.280 nan 0.000 0.551 211 T N -2.659 111.336 114.554 -0.931 0.000 3.060 211 T HA 0.068 4.435 4.350 0.028 0.000 0.249 211 T C 1.646 176.042 174.700 -0.506 0.000 1.079 211 T CA 0.470 62.174 62.100 -0.660 0.000 1.013 211 T CB -0.281 68.166 68.868 -0.703 0.000 0.975 211 T HN 0.253 nan 8.240 nan 0.000 0.518 212 T N 2.620 116.873 114.554 -0.502 0.000 2.635 212 T HA -0.125 4.242 4.350 0.028 0.000 0.267 212 T C 2.034 176.359 174.700 -0.626 0.000 1.040 212 T CA 1.614 63.438 62.100 -0.461 0.000 1.156 212 T CB -0.702 67.973 68.868 -0.322 0.000 0.863 212 T HN 0.274 nan 8.240 nan 0.000 0.430 213 V N 2.442 122.002 119.914 -0.591 0.000 2.407 213 V HA -0.176 3.961 4.120 0.028 0.000 0.248 213 V C 2.494 178.267 176.094 -0.535 0.000 1.055 213 V CA 1.568 63.422 62.300 -0.744 0.000 1.049 213 V CB -0.701 30.883 31.823 -0.397 0.000 0.662 213 V HN 0.588 nan 8.190 nan 0.000 0.455 214 N N 0.075 118.562 118.700 -0.355 0.000 2.244 214 N HA -0.183 4.574 4.740 0.028 0.000 0.183 214 N C 1.834 177.188 175.510 -0.260 0.000 1.016 214 N CA 1.331 54.234 53.050 -0.244 0.000 0.866 214 N CB 0.092 38.471 38.487 -0.180 0.000 0.980 214 N HN 0.611 nan 8.380 nan 0.000 0.430 215 E N -0.165 119.840 120.200 -0.325 0.000 2.152 215 E HA -0.041 4.326 4.350 0.028 0.000 0.192 215 E C 1.127 177.572 176.600 -0.258 0.000 0.983 215 E CA 0.681 56.921 56.400 -0.266 0.000 0.818 215 E CB 0.120 29.657 29.700 -0.272 0.000 0.758 215 E HN 0.448 nan 8.360 nan 0.000 0.467 216 N N -0.714 117.726 118.700 -0.434 0.000 2.463 216 N HA 0.092 4.849 4.740 0.028 0.000 0.183 216 N C 0.111 175.471 175.510 -0.249 0.000 1.064 216 N CA 0.416 53.238 53.050 -0.380 0.000 0.879 216 N CB 1.351 39.402 38.487 -0.727 0.000 1.148 216 N HN -0.066 nan 8.380 nan 0.000 0.451 217 A N 1.516 124.144 122.820 -0.321 0.000 3.474 217 A HA 0.296 4.633 4.320 0.028 0.000 0.251 217 A C -1.953 175.598 177.584 -0.055 0.000 1.062 217 A CA -0.784 51.212 52.037 -0.068 0.000 0.945 217 A CB 0.690 19.779 19.000 0.148 0.000 1.296 217 A HN -0.112 nan 8.150 nan 0.000 0.592 218 P HA -0.187 nan 4.420 nan 0.000 0.215 218 P C 0.401 177.700 177.300 -0.001 0.000 1.153 218 P CA 1.387 64.457 63.100 -0.051 0.000 0.853 218 P CB 0.250 31.916 31.700 -0.056 0.000 0.788 219 D N -0.601 119.808 120.400 0.014 0.000 2.348 219 D HA -0.077 4.579 4.640 0.028 0.000 0.216 219 D C 1.209 177.539 176.300 0.050 0.000 0.970 219 D CA 0.946 54.962 54.000 0.027 0.000 0.889 219 D CB -0.179 40.636 40.800 0.025 0.000 0.912 219 D HN 0.270 nan 8.370 nan 0.000 0.524 220 Q N -0.382 119.470 119.800 0.088 0.000 2.175 220 Q HA 0.189 4.546 4.340 0.028 0.000 0.225 220 Q C 1.278 177.405 176.000 0.211 0.000 0.837 220 Q CA -0.130 55.753 55.803 0.133 0.000 1.032 220 Q CB 0.732 29.583 28.738 0.189 0.000 1.137 220 Q HN 0.045 nan 8.270 nan 0.000 0.483 221 K N 0.951 121.442 120.400 0.153 0.000 2.113 221 K HA -0.181 4.156 4.320 0.028 0.000 0.208 221 K C 1.085 177.785 176.600 0.166 0.000 1.047 221 K CA 1.594 57.987 56.287 0.178 0.000 0.928 221 K CB 0.066 32.611 32.500 0.076 0.000 0.716 221 K HN 0.437 nan 8.250 nan 0.000 0.446 222 D N 0.571 121.016 120.400 0.076 0.000 2.403 222 D HA -0.165 4.492 4.640 0.028 0.000 0.227 222 D C 0.671 176.947 176.300 -0.039 0.000 0.995 222 D CA 0.925 54.938 54.000 0.022 0.000 0.928 222 D CB -0.172 40.631 40.800 0.004 0.000 0.887 222 D HN 0.359 nan 8.370 nan 0.000 0.529 223 E N -1.211 118.928 120.200 -0.101 0.000 2.474 223 E HA 0.072 4.439 4.350 0.028 0.000 0.195 223 E C -0.366 175.871 176.600 -0.604 0.000 1.039 223 E CA -0.055 56.133 56.400 -0.353 0.000 0.881 223 E CB 0.268 29.686 29.700 -0.469 0.000 0.970 223 E HN 0.342 nan 8.360 nan 0.000 0.486 224 Y N 0.374 120.677 120.300 0.006 0.000 2.598 224 Y HA 0.461 5.028 4.550 0.029 0.000 0.340 224 Y C 0.221 176.113 175.900 -0.013 0.000 1.038 224 Y CA -0.975 57.126 58.100 0.001 0.000 1.100 224 Y CB 1.694 40.184 38.460 0.050 0.000 1.281 224 Y HN -0.230 nan 8.280 nan 0.000 0.488 225 E N 0.769 121.053 120.200 0.141 0.000 2.433 225 E HA 0.558 4.925 4.350 0.028 0.000 0.278 225 E C -1.730 174.902 176.600 0.054 0.000 0.976 225 E CA -0.931 55.504 56.400 0.058 0.000 0.793 225 E CB 2.883 32.576 29.700 -0.012 0.000 1.311 225 E HN 0.396 nan 8.360 nan 0.000 0.460 226 L N 1.534 122.787 121.223 0.050 0.000 2.331 226 L HA 0.424 4.781 4.340 0.028 0.000 0.275 226 L C -0.787 176.135 176.870 0.087 0.000 1.022 226 L CA -1.071 53.811 54.840 0.070 0.000 0.812 226 L CB 0.750 42.868 42.059 0.098 0.000 1.257 226 L HN 0.228 nan 8.230 nan 0.000 0.435 227 L N 2.428 123.745 121.223 0.156 0.000 2.260 227 L HA 0.321 4.678 4.340 0.028 0.000 0.289 227 L C -0.288 176.817 176.870 0.393 0.000 1.057 227 L CA 0.118 55.101 54.840 0.239 0.000 0.811 227 L CB 0.659 42.917 42.059 0.332 0.000 1.184 227 L HN 0.660 nan 8.230 nan 0.000 0.429 228 c N 3.630 122.358 118.600 0.213 0.000 2.382 228 c HA 0.272 4.859 4.570 0.028 0.000 0.363 228 c C 2.152 176.246 174.090 0.006 0.000 1.213 228 c CA -0.988 55.425 56.329 0.141 0.000 2.363 228 c CB 0.791 43.337 42.510 0.060 0.000 2.397 228 c HN 0.802 nan 8.230 nan 0.000 0.573 229 L N 1.394 122.521 121.223 -0.160 0.000 2.201 229 L HA -0.104 4.253 4.340 0.028 0.000 0.212 229 L C 1.927 178.710 176.870 -0.146 0.000 1.105 229 L CA 1.425 56.085 54.840 -0.301 0.000 0.775 229 L CB -0.476 41.370 42.059 -0.355 0.000 0.913 229 L HN 0.819 nan 8.230 nan 0.000 0.440 230 D N -0.761 119.594 120.400 -0.075 0.000 2.328 230 D HA 0.046 4.703 4.640 0.028 0.000 0.226 230 D C 1.440 177.730 176.300 -0.017 0.000 1.066 230 D CA 0.766 54.741 54.000 -0.042 0.000 0.861 230 D CB 0.327 41.109 40.800 -0.030 0.000 0.912 230 D HN 0.262 nan 8.370 nan 0.000 0.521 231 G N 0.097 108.895 108.800 -0.005 0.000 2.234 231 G HA2 -0.295 3.682 3.960 0.028 0.000 0.235 231 G HA3 -0.295 3.682 3.960 0.028 0.000 0.235 231 G C 0.525 175.439 174.900 0.024 0.000 0.997 231 G CA 0.344 45.457 45.100 0.023 0.000 0.623 231 G HN 0.817 nan 8.290 nan 0.000 0.514 232 S N -0.084 115.625 115.700 0.014 0.000 2.608 232 S HA 0.733 5.220 4.470 0.028 0.000 0.261 232 S C 0.223 174.831 174.600 0.014 0.000 1.314 232 S CA -0.057 58.148 58.200 0.008 0.000 0.992 232 S CB 1.530 64.731 63.200 0.002 0.000 0.935 232 S HN 0.598 nan 8.310 nan 0.000 0.564 233 R N 0.654 121.152 120.500 -0.002 0.000 2.621 233 R HA 0.502 4.859 4.340 0.028 0.000 0.292 233 R C -0.767 175.530 176.300 -0.004 0.000 0.969 233 R CA -0.541 55.553 56.100 -0.009 0.000 0.887 233 R CB 1.920 32.191 30.300 -0.048 0.000 1.180 233 R HN 0.740 nan 8.270 nan 0.000 0.450 234 Q N 2.117 121.922 119.800 0.009 0.000 2.495 234 Q HA 0.438 4.794 4.340 0.028 0.000 0.287 234 Q C -2.534 173.475 176.000 0.016 0.000 1.078 234 Q CA -2.279 53.527 55.803 0.005 0.000 0.793 234 Q CB 3.077 31.816 28.738 0.001 0.000 1.459 234 Q HN 0.343 nan 8.270 nan 0.000 0.422 235 P HA -0.089 nan 4.420 nan 0.000 0.268 235 P C 0.946 178.273 177.300 0.046 0.000 1.208 235 P CA 0.141 63.256 63.100 0.025 0.000 0.777 235 P CB 0.663 32.369 31.700 0.010 0.000 0.875 236 V N -0.758 119.199 119.914 0.072 0.000 2.568 236 V HA -0.198 3.939 4.120 0.028 0.000 0.253 236 V C 1.368 177.554 176.094 0.153 0.000 1.072 236 V CA 1.932 64.290 62.300 0.097 0.000 1.084 236 V CB -1.343 30.526 31.823 0.076 0.000 0.676 236 V HN 0.321 nan 8.190 nan 0.000 0.469 237 D N 0.880 121.342 120.400 0.103 0.000 2.363 237 D HA -0.033 4.624 4.640 0.028 0.000 0.220 237 D C 1.027 177.288 176.300 -0.066 0.000 0.994 237 D CA 0.769 54.832 54.000 0.106 0.000 0.890 237 D CB -0.286 40.538 40.800 0.040 0.000 0.906 237 D HN 0.547 nan 8.370 nan 0.000 0.530 238 N N 0.238 118.899 118.700 -0.066 0.000 2.322 238 N HA -0.013 4.744 4.740 0.028 0.000 0.216 238 N C 1.130 176.499 175.510 -0.235 0.000 1.144 238 N CA -0.162 52.780 53.050 -0.180 0.000 0.830 238 N CB -0.394 38.040 38.487 -0.089 0.000 1.034 238 N HN 0.414 nan 8.380 nan 0.000 0.484 239 Y N 0.095 120.327 120.300 -0.115 0.000 2.241 239 Y HA -0.117 4.450 4.550 0.027 0.000 0.286 239 Y C 1.617 177.274 175.900 -0.404 0.000 1.166 239 Y CA 1.069 59.061 58.100 -0.180 0.000 1.203 239 Y CB -0.378 38.010 38.460 -0.119 0.000 0.977 239 Y HN -0.087 nan 8.280 nan 0.000 0.529 240 K N 0.181 120.018 120.400 -0.939 0.000 2.147 240 K HA -0.089 4.248 4.320 0.028 0.000 0.205 240 K C 1.481 177.841 176.600 -0.400 0.000 1.049 240 K CA 1.792 57.619 56.287 -0.766 0.000 0.936 240 K CB -0.292 31.847 32.500 -0.601 0.000 0.722 240 K HN 0.632 nan 8.250 nan 0.000 0.446 241 T N -3.350 111.034 114.554 -0.284 0.000 3.129 241 T HA 0.163 4.530 4.350 0.028 0.000 0.267 241 T C 0.294 174.944 174.700 -0.084 0.000 1.018 241 T CA -0.594 61.416 62.100 -0.150 0.000 0.903 241 T CB -0.094 68.701 68.868 -0.121 0.000 1.067 241 T HN 0.136 nan 8.240 nan 0.000 0.549 242 c N 3.108 121.668 118.600 -0.067 0.000 3.319 242 c HA 0.620 5.207 4.570 0.028 0.000 0.258 242 c C -0.869 173.298 174.090 0.129 0.000 1.068 242 c CA -0.775 55.575 56.329 0.035 0.000 1.193 242 c CB -1.738 40.795 42.510 0.039 0.000 1.770 242 c HN 0.815 nan 8.230 nan 0.000 0.604 243 N N -0.415 118.380 118.700 0.158 0.000 2.455 243 N HA 0.664 5.421 4.740 0.028 0.000 0.278 243 N C -0.189 175.583 175.510 0.436 0.000 1.291 243 N CA -0.770 52.462 53.050 0.304 0.000 0.780 243 N CB 0.695 39.299 38.487 0.196 0.000 1.520 243 N HN 0.209 nan 8.380 nan 0.000 0.486 244 W N 0.090 121.451 121.300 0.102 0.000 2.942 244 W HA 0.658 5.335 4.660 0.028 0.000 0.263 244 W C 0.109 176.656 176.519 0.046 0.000 1.296 244 W CA 0.569 57.957 57.345 0.073 0.000 1.504 244 W CB -0.280 29.231 29.460 0.085 0.000 1.096 244 W HN 0.853 nan 8.180 nan 0.000 0.639 245 A N -0.242 122.751 122.820 0.289 0.000 2.550 245 A HA 0.574 4.911 4.320 0.028 0.000 0.295 245 A C -1.323 176.337 177.584 0.127 0.000 1.001 245 A CA -1.027 51.099 52.037 0.147 0.000 0.660 245 A CB 0.650 19.681 19.000 0.052 0.000 1.308 245 A HN -0.021 nan 8.150 nan 0.000 0.426 246 R N 0.784 121.298 120.500 0.024 0.000 2.295 246 R HA 0.680 5.037 4.340 0.028 0.000 0.324 246 R C -1.329 174.805 176.300 -0.277 0.000 0.968 246 R CA -0.347 55.669 56.100 -0.140 0.000 0.837 246 R CB 1.508 31.731 30.300 -0.129 0.000 1.133 246 R HN 1.046 nan 8.270 nan 0.000 0.450 247 V N 3.481 123.122 119.914 -0.456 0.000 3.001 247 V HA 0.732 4.868 4.120 0.028 0.000 0.314 247 V C -0.470 175.357 176.094 -0.445 0.000 1.099 247 V CA -0.661 61.317 62.300 -0.537 0.000 0.989 247 V CB 1.946 33.333 31.823 -0.726 0.000 1.040 247 V HN 1.029 nan 8.190 nan 0.000 0.434 248 A N 4.137 126.789 122.820 -0.280 0.000 2.531 248 A HA 0.645 4.982 4.320 0.028 0.000 0.236 248 A C 0.727 178.431 177.584 0.201 0.000 1.062 248 A CA 0.575 52.532 52.037 -0.133 0.000 0.760 248 A CB -0.064 18.735 19.000 -0.335 0.000 0.995 248 A HN 1.999 nan 8.150 nan 0.000 0.501 249 A N 2.011 125.095 122.820 0.441 0.000 2.429 249 A HA 0.348 4.685 4.320 0.028 0.000 0.242 249 A C 0.459 178.575 177.584 0.886 0.000 1.088 249 A CA -0.135 52.408 52.037 0.843 0.000 0.784 249 A CB -0.276 19.110 19.000 0.643 0.000 1.038 249 A HN 0.929 nan 8.150 nan 0.000 0.501 250 H N -0.455 119.027 119.070 0.687 0.000 2.871 250 H HA 0.365 4.937 4.556 0.028 0.000 0.355 250 H C 0.435 176.029 175.328 0.442 0.000 1.092 250 H CA 0.656 57.010 56.048 0.511 0.000 1.420 250 H CB 0.725 30.745 29.762 0.430 0.000 1.400 250 H HN 0.832 nan 8.280 nan 0.000 0.604 251 A N 2.769 125.834 122.820 0.409 0.000 2.515 251 A HA 0.398 4.735 4.320 0.028 0.000 0.298 251 A C -0.813 176.895 177.584 0.207 0.000 1.059 251 A CA -0.687 51.508 52.037 0.264 0.000 0.698 251 A CB 1.364 20.340 19.000 -0.040 0.000 1.289 251 A HN 0.450 nan 8.150 nan 0.000 0.404 252 V N 2.185 122.255 119.914 0.260 0.000 2.488 252 V HA 0.419 4.555 4.120 0.028 0.000 0.277 252 V C 0.420 176.546 176.094 0.052 0.000 1.046 252 V CA -0.001 62.432 62.300 0.221 0.000 0.986 252 V CB 0.822 32.892 31.823 0.412 0.000 0.989 252 V HN 1.009 nan 8.190 nan 0.000 0.475 253 V N 2.761 122.654 119.914 -0.035 0.000 2.769 253 V HA 1.086 5.223 4.120 0.028 0.000 0.312 253 V C -0.084 175.950 176.094 -0.101 0.000 1.058 253 V CA -0.323 61.935 62.300 -0.070 0.000 0.952 253 V CB 1.523 33.305 31.823 -0.068 0.000 1.019 253 V HN 1.165 nan 8.190 nan 0.000 0.445 254 A N 3.067 125.841 122.820 -0.077 0.000 2.557 254 A HA 0.775 5.112 4.320 0.028 0.000 0.292 254 A C -0.414 177.138 177.584 -0.052 0.000 1.139 254 A CA -1.230 50.759 52.037 -0.079 0.000 0.665 254 A CB 1.214 20.182 19.000 -0.054 0.000 1.285 254 A HN 0.910 nan 8.150 nan 0.000 0.433 255 R N 0.234 120.707 120.500 -0.045 0.000 2.694 255 R HA 0.197 4.554 4.340 0.028 0.000 0.268 255 R C -0.805 175.483 176.300 -0.021 0.000 1.061 255 R CA -0.166 55.917 56.100 -0.027 0.000 1.133 255 R CB 0.365 30.651 30.300 -0.023 0.000 1.020 255 R HN 0.651 nan 8.270 nan 0.000 0.475 256 D N 2.113 122.502 120.400 -0.019 0.000 2.801 256 D HA 0.020 4.677 4.640 0.028 0.000 0.232 256 D C -0.893 175.399 176.300 -0.013 0.000 1.128 256 D CA -0.171 53.818 54.000 -0.019 0.000 1.003 256 D CB -0.432 40.355 40.800 -0.023 0.000 1.110 256 D HN 0.441 nan 8.370 nan 0.000 0.477 257 D N -1.462 118.934 120.400 -0.007 0.000 2.758 257 D HA 0.128 4.785 4.640 0.028 0.000 0.279 257 D C 1.188 177.492 176.300 0.007 0.000 1.111 257 D CA -0.739 53.260 54.000 -0.002 0.000 1.109 257 D CB -0.156 40.642 40.800 -0.002 0.000 1.428 257 D HN -0.007 nan 8.370 nan 0.000 0.586 258 N N -0.338 118.368 118.700 0.011 0.000 2.272 258 N HA -0.261 4.496 4.740 0.028 0.000 0.185 258 N C 1.187 176.718 175.510 0.035 0.000 1.014 258 N CA 1.306 54.369 53.050 0.021 0.000 0.870 258 N CB -0.201 38.297 38.487 0.019 0.000 0.975 258 N HN 0.393 nan 8.380 nan 0.000 0.433 259 K N 0.452 120.871 120.400 0.032 0.000 2.504 259 K HA -0.024 4.313 4.320 0.028 0.000 0.195 259 K C 1.496 178.139 176.600 0.071 0.000 1.036 259 K CA 0.678 56.992 56.287 0.045 0.000 0.984 259 K CB 0.002 32.519 32.500 0.027 0.000 0.788 259 K HN 0.318 nan 8.250 nan 0.000 0.488 260 V N -1.059 118.895 119.914 0.067 0.000 2.332 260 V HA -0.234 3.903 4.120 0.028 0.000 0.248 260 V C 1.787 177.979 176.094 0.164 0.000 1.055 260 V CA 1.523 63.881 62.300 0.096 0.000 1.038 260 V CB -0.460 31.396 31.823 0.055 0.000 0.651 260 V HN 0.203 nan 8.190 nan 0.000 0.450 261 E N 0.908 121.194 120.200 0.143 0.000 2.038 261 E HA -0.226 4.141 4.350 0.028 0.000 0.195 261 E C 2.033 178.772 176.600 0.233 0.000 1.000 261 E CA 1.954 58.471 56.400 0.195 0.000 0.803 261 E CB -0.691 29.090 29.700 0.136 0.000 0.750 261 E HN 0.693 nan 8.360 nan 0.000 0.448 262 D N 0.333 120.835 120.400 0.171 0.000 2.178 262 D HA -0.067 4.590 4.640 0.028 0.000 0.201 262 D C 2.076 178.508 176.300 0.219 0.000 0.980 262 D CA 0.450 54.550 54.000 0.167 0.000 0.842 262 D CB -0.201 40.670 40.800 0.119 0.000 0.948 262 D HN 0.201 nan 8.370 nan 0.000 0.472 263 I N -0.104 120.606 120.570 0.234 0.000 2.252 263 I HA -0.200 3.987 4.170 0.028 0.000 0.245 263 I C 2.429 178.781 176.117 0.391 0.000 1.102 263 I CA 0.758 62.237 61.300 0.298 0.000 1.385 263 I CB -0.193 37.959 38.000 0.253 0.000 1.064 263 I HN 0.227 nan 8.210 nan 0.000 0.414 264 W N 1.750 123.170 121.300 0.200 0.000 2.381 264 W HA -0.184 4.479 4.660 0.004 0.000 0.301 264 W C 2.436 179.054 176.519 0.165 0.000 1.205 264 W CA 1.425 58.878 57.345 0.179 0.000 1.285 264 W CB -0.089 29.442 29.460 0.119 0.000 1.133 264 W HN 0.060 nan 8.180 nan 0.000 0.521 265 S N 0.974 116.676 115.700 0.003 0.000 2.368 265 S HA -0.239 4.248 4.470 0.028 0.000 0.225 265 S C 1.488 176.007 174.600 -0.136 0.000 1.030 265 S CA 1.743 59.873 58.200 -0.117 0.000 0.999 265 S CB -1.038 62.196 63.200 0.056 0.000 0.844 265 S HN 0.391 nan 8.310 nan 0.000 0.459 266 F N 2.316 122.215 119.950 -0.085 0.000 2.075 266 F HA -0.134 4.414 4.527 0.033 0.000 0.297 266 F C 1.812 177.534 175.800 -0.131 0.000 1.113 266 F CA 1.186 59.151 58.000 -0.057 0.000 1.218 266 F CB -0.322 38.701 39.000 0.039 0.000 0.984 266 F HN 0.071 nan 8.300 nan 0.000 0.472 267 L N -0.021 121.175 121.223 -0.045 0.000 2.012 267 L HA -0.210 4.147 4.340 0.028 0.000 0.210 267 L C 2.838 179.404 176.870 -0.507 0.000 1.073 267 L CA 2.028 56.741 54.840 -0.212 0.000 0.748 267 L CB -1.977 40.065 42.059 -0.027 0.000 0.891 267 L HN 0.335 nan 8.230 nan 0.000 0.431 268 S N -0.938 114.275 115.700 -0.812 0.000 2.359 268 S HA -0.223 4.264 4.470 0.028 0.000 0.224 268 S C 2.158 176.506 174.600 -0.420 0.000 1.035 268 S CA 1.396 59.135 58.200 -0.769 0.000 1.018 268 S CB -0.036 62.608 63.200 -0.927 0.000 0.876 268 S HN 0.263 nan 8.310 nan 0.000 0.448 269 K N 0.829 120.995 120.400 -0.390 0.000 2.103 269 K HA 0.144 4.481 4.320 0.028 0.000 0.204 269 K C 2.235 178.645 176.600 -0.316 0.000 1.052 269 K CA 1.087 57.193 56.287 -0.303 0.000 0.945 269 K CB -0.723 31.616 32.500 -0.269 0.000 0.722 269 K HN 0.391 nan 8.250 nan 0.000 0.443 270 A N 1.885 124.444 122.820 -0.435 0.000 1.902 270 A HA -0.226 4.111 4.320 0.028 0.000 0.217 270 A C 2.046 179.541 177.584 -0.149 0.000 1.181 270 A CA 1.933 53.779 52.037 -0.317 0.000 0.623 270 A CB -0.534 18.132 19.000 -0.557 0.000 0.818 270 A HN 0.598 nan 8.150 nan 0.000 0.443 271 Q N -1.200 118.455 119.800 -0.242 0.000 2.378 271 Q HA 0.020 4.377 4.340 0.028 0.000 0.205 271 Q C 1.742 177.663 176.000 -0.131 0.000 0.954 271 Q CA 1.410 57.103 55.803 -0.184 0.000 0.901 271 Q CB -0.253 28.420 28.738 -0.109 0.000 0.981 271 Q HN 0.431 nan 8.270 nan 0.000 0.483 272 S N 1.430 117.028 115.700 -0.170 0.000 2.387 272 S HA -0.086 4.401 4.470 0.028 0.000 0.226 272 S C 0.995 175.458 174.600 -0.228 0.000 1.026 272 S CA 1.237 59.342 58.200 -0.159 0.000 0.972 272 S CB -0.041 63.065 63.200 -0.157 0.000 0.814 272 S HN 0.468 nan 8.310 nan 0.000 0.477 273 D N 0.484 120.682 120.400 -0.337 0.000 2.162 273 D HA 0.075 4.732 4.640 0.028 0.000 0.205 273 D C 0.446 176.223 176.300 -0.871 0.000 0.964 273 D CA 0.867 54.471 54.000 -0.661 0.000 0.847 273 D CB -0.086 40.171 40.800 -0.905 0.000 0.988 273 D HN 0.432 nan 8.370 nan 0.000 0.480 274 F N 0.369 120.231 119.950 -0.147 0.000 2.805 274 F HA 0.412 4.958 4.527 0.032 0.000 0.317 274 F C 1.474 177.147 175.800 -0.212 0.000 1.146 274 F CA -0.820 57.092 58.000 -0.146 0.000 1.265 274 F CB 0.271 39.272 39.000 0.001 0.000 0.992 274 F HN -0.211 nan 8.300 nan 0.000 0.511 275 G N 0.304 109.065 108.800 -0.066 0.000 2.518 275 G HA2 0.066 4.043 3.960 0.028 0.000 0.284 275 G HA3 0.066 4.043 3.960 0.028 0.000 0.284 275 G C 1.225 176.183 174.900 0.097 0.000 1.362 275 G CA 0.065 45.169 45.100 0.007 0.000 1.065 275 G HN 0.118 nan 8.290 nan 0.000 0.561 276 V N -0.473 119.570 119.914 0.215 0.000 2.594 276 V HA -0.059 4.078 4.120 0.028 0.000 0.253 276 V C 1.309 177.482 176.094 0.131 0.000 1.069 276 V CA 2.375 64.801 62.300 0.209 0.000 1.082 276 V CB -0.355 31.571 31.823 0.171 0.000 0.680 276 V HN 0.586 nan 8.190 nan 0.000 0.469 277 D N 0.150 120.593 120.400 0.072 0.000 2.427 277 D HA 0.140 4.797 4.640 0.028 0.000 0.224 277 D C 0.677 176.978 176.300 0.000 0.000 1.157 277 D CA 0.204 54.228 54.000 0.040 0.000 0.828 277 D CB 0.340 41.154 40.800 0.023 0.000 0.974 277 D HN 0.404 nan 8.370 nan 0.000 0.498 278 T N 0.296 114.834 114.554 -0.028 0.000 2.913 278 T HA 0.054 4.421 4.350 0.028 0.000 0.297 278 T C 1.177 175.823 174.700 -0.089 0.000 1.029 278 T CA -0.166 61.872 62.100 -0.105 0.000 1.104 278 T CB 0.948 69.708 68.868 -0.180 0.000 0.964 278 T HN -0.236 nan 8.240 nan 0.000 0.532 279 K N 2.358 122.707 120.400 -0.084 0.000 2.374 279 K HA 0.168 4.505 4.320 0.028 0.000 0.196 279 K C 1.130 177.702 176.600 -0.046 0.000 1.023 279 K CA -0.012 56.251 56.287 -0.041 0.000 1.103 279 K CB 0.016 32.498 32.500 -0.029 0.000 0.848 279 K HN 0.543 nan 8.250 nan 0.000 0.528 280 S N 1.225 116.871 115.700 -0.089 0.000 2.587 280 S HA -0.015 4.471 4.470 0.028 0.000 0.260 280 S C 0.720 175.308 174.600 -0.020 0.000 1.353 280 S CA -0.131 58.059 58.200 -0.017 0.000 0.995 280 S CB 0.676 63.931 63.200 0.092 0.000 0.912 280 S HN 0.088 nan 8.310 nan 0.000 0.568 281 D N 0.264 120.717 120.400 0.088 0.000 2.289 281 D HA 0.118 4.774 4.640 0.028 0.000 0.207 281 D C -0.060 176.346 176.300 0.177 0.000 0.966 281 D CA 0.620 54.698 54.000 0.130 0.000 0.868 281 D CB -0.115 40.761 40.800 0.127 0.000 0.943 281 D HN 0.456 nan 8.370 nan 0.000 0.514 282 F N 1.190 121.142 119.950 0.004 0.000 2.410 282 F HA 0.286 4.828 4.527 0.025 0.000 0.349 282 F C -0.431 175.305 175.800 -0.106 0.000 1.117 282 F CA -0.659 57.324 58.000 -0.028 0.000 1.104 282 F CB 0.673 39.561 39.000 -0.187 0.000 1.122 282 F HN -0.198 nan 8.300 nan 0.000 0.483 283 H N 6.365 124.985 119.070 -0.749 0.000 2.505 283 H HA 0.273 4.846 4.556 0.029 0.000 0.338 283 H C 0.552 175.377 175.328 -0.839 0.000 1.057 283 H CA -0.682 55.059 56.048 -0.511 0.000 1.202 283 H CB 1.858 31.464 29.762 -0.260 0.000 1.466 283 H HN 0.706 nan 8.280 nan 0.000 0.499 284 L N 2.237 123.157 121.223 -0.506 0.000 2.093 284 L HA 0.058 4.415 4.340 0.028 0.000 0.208 284 L C -0.279 176.289 176.870 -0.504 0.000 1.085 284 L CA 1.593 56.075 54.840 -0.597 0.000 0.755 284 L CB -0.072 41.456 42.059 -0.885 0.000 0.904 284 L HN 0.410 nan 8.230 nan 0.000 0.435 285 F N 0.058 119.992 119.950 -0.026 0.000 2.308 285 F HA 0.596 5.136 4.527 0.022 0.000 0.370 285 F C 1.234 177.022 175.800 -0.020 0.000 1.100 285 F CA -0.619 57.386 58.000 0.008 0.000 1.108 285 F CB 0.246 39.240 39.000 -0.009 0.000 1.293 285 F HN 0.222 nan 8.300 nan 0.000 0.478 286 G N 3.877 112.746 108.800 0.114 0.000 2.601 286 G HA2 -0.262 3.715 3.960 0.028 0.000 0.306 286 G HA3 -0.262 3.715 3.960 0.028 0.000 0.306 286 G C -2.386 172.436 174.900 -0.130 0.000 1.172 286 G CA -0.358 44.738 45.100 -0.007 0.000 0.966 286 G HN 0.505 nan 8.290 nan 0.000 0.542 287 P HA 0.343 nan 4.420 nan 0.000 0.274 287 P C -2.507 174.709 177.300 -0.139 0.000 1.237 287 P CA -0.786 62.172 63.100 -0.237 0.000 0.793 287 P CB 0.677 32.089 31.700 -0.481 0.000 0.977 288 P HA 0.301 nan 4.420 nan 0.000 0.271 288 P C 0.125 177.367 177.300 -0.096 0.000 1.218 288 P CA 0.563 63.609 63.100 -0.091 0.000 0.780 288 P CB 0.462 32.104 31.700 -0.096 0.000 0.901 289 G N 0.905 109.652 108.800 -0.088 0.000 2.350 289 G HA2 0.064 4.041 3.960 0.028 0.000 0.304 289 G HA3 0.064 4.041 3.960 0.028 0.000 0.304 289 G C -1.473 173.399 174.900 -0.047 0.000 1.421 289 G CA -0.962 44.094 45.100 -0.073 0.000 0.934 289 G HN 0.413 nan 8.290 nan 0.000 0.632 290 K N 0.992 121.375 120.400 -0.027 0.000 2.451 290 K HA 0.441 4.778 4.320 0.028 0.000 0.280 290 K C 0.373 176.984 176.600 0.018 0.000 1.020 290 K CA 0.669 56.965 56.287 0.014 0.000 1.008 290 K CB 0.448 32.965 32.500 0.029 0.000 0.917 290 K HN 0.800 nan 8.250 nan 0.000 0.478 291 K N 0.354 120.778 120.400 0.040 0.000 3.138 291 K HA 0.060 4.397 4.320 0.028 0.000 0.309 291 K C -1.715 174.889 176.600 0.007 0.000 1.090 291 K CA -1.092 55.206 56.287 0.018 0.000 0.816 291 K CB 0.148 32.647 32.500 -0.001 0.000 1.476 291 K HN 0.331 nan 8.250 nan 0.000 0.380 292 D N 2.359 122.748 120.400 -0.018 0.000 2.472 292 D HA 0.036 4.693 4.640 0.028 0.000 0.248 292 D C -1.131 175.146 176.300 -0.038 0.000 1.174 292 D CA -1.620 52.349 54.000 -0.053 0.000 0.883 292 D CB 0.911 41.690 40.800 -0.035 0.000 1.149 292 D HN 0.296 nan 8.370 nan 0.000 0.488 293 P HA -0.181 nan 4.420 nan 0.000 0.220 293 P C 1.484 178.803 177.300 0.032 0.000 1.144 293 P CA 0.360 63.470 63.100 0.016 0.000 0.800 293 P CB 0.348 32.070 31.700 0.036 0.000 0.772 294 V N -0.521 119.397 119.914 0.007 0.000 3.141 294 V HA -0.078 4.059 4.120 0.028 0.000 0.265 294 V C 2.041 178.147 176.094 0.020 0.000 1.126 294 V CA 1.137 63.447 62.300 0.016 0.000 1.141 294 V CB -0.828 30.995 31.823 0.000 0.000 0.743 294 V HN 0.029 nan 8.190 nan 0.000 0.492 295 L N -0.533 120.699 121.223 0.015 0.000 2.667 295 L HA 0.254 4.611 4.340 0.028 0.000 0.232 295 L C 0.778 177.661 176.870 0.022 0.000 1.138 295 L CA 0.118 54.968 54.840 0.015 0.000 0.921 295 L CB -0.077 41.985 42.059 0.005 0.000 1.180 295 L HN 0.153 nan 8.230 nan 0.000 0.487 296 K N 0.363 120.784 120.400 0.035 0.000 2.098 296 K HA 0.205 4.542 4.320 0.028 0.000 0.258 296 K C -0.328 176.313 176.600 0.069 0.000 0.973 296 K CA -0.777 55.537 56.287 0.045 0.000 0.898 296 K CB 0.980 33.512 32.500 0.052 0.000 1.057 296 K HN -0.082 nan 8.250 nan 0.000 0.447 297 D N 1.136 121.585 120.400 0.082 0.000 2.723 297 D HA -0.184 4.473 4.640 0.028 0.000 0.236 297 D C -0.645 175.725 176.300 0.117 0.000 1.138 297 D CA 0.859 54.933 54.000 0.123 0.000 0.676 297 D CB -1.321 39.571 40.800 0.153 0.000 1.069 297 D HN 0.375 nan 8.370 nan 0.000 0.430 298 L N 0.227 121.503 121.223 0.088 0.000 2.361 298 L HA 0.137 4.494 4.340 0.028 0.000 0.278 298 L C 1.497 178.391 176.870 0.040 0.000 1.113 298 L CA -0.652 54.225 54.840 0.061 0.000 0.849 298 L CB 0.682 42.766 42.059 0.041 0.000 1.155 298 L HN 0.019 nan 8.230 nan 0.000 0.452 299 L N 2.569 123.781 121.223 -0.018 0.000 3.159 299 L HA -0.334 4.023 4.340 0.028 0.000 0.370 299 L C -0.224 176.350 176.870 -0.494 0.000 1.458 299 L CA 1.945 56.637 54.840 -0.246 0.000 3.093 299 L CB -1.381 40.464 42.059 -0.356 0.000 1.152 299 L HN 0.447 nan 8.230 nan 0.000 0.779 300 F N -1.028 119.053 119.950 0.218 0.000 2.613 300 F HA 0.554 5.102 4.527 0.035 0.000 0.314 300 F C 0.668 176.611 175.800 0.239 0.000 1.075 300 F CA -1.160 57.019 58.000 0.299 0.000 0.945 300 F CB 1.209 40.471 39.000 0.437 0.000 1.310 300 F HN -0.286 nan 8.300 nan 0.000 0.467 301 K N 0.883 121.519 120.400 0.392 0.000 2.355 301 K HA 0.079 4.416 4.320 0.028 0.000 0.270 301 K C 0.024 176.731 176.600 0.179 0.000 1.003 301 K CA -0.158 56.248 56.287 0.197 0.000 0.957 301 K CB 0.525 33.053 32.500 0.045 0.000 0.939 301 K HN 0.497 nan 8.250 nan 0.000 0.482 302 D N 0.351 120.803 120.400 0.087 0.000 2.264 302 D HA -0.122 4.535 4.640 0.028 0.000 0.208 302 D C 1.500 177.802 176.300 0.002 0.000 0.966 302 D CA 1.242 55.276 54.000 0.057 0.000 0.864 302 D CB 0.010 40.806 40.800 -0.007 0.000 0.933 302 D HN 0.519 nan 8.370 nan 0.000 0.499 303 S N -0.497 115.167 115.700 -0.061 0.000 2.562 303 S HA 0.270 4.757 4.470 0.028 0.000 0.221 303 S C 1.041 175.664 174.600 0.039 0.000 0.975 303 S CA -0.239 57.911 58.200 -0.083 0.000 0.918 303 S CB 0.050 63.080 63.200 -0.284 0.000 0.772 303 S HN 0.184 nan 8.310 nan 0.000 0.531 304 A N 2.128 124.918 122.820 -0.050 0.000 2.440 304 A HA 0.615 4.952 4.320 0.028 0.000 0.251 304 A C 0.975 178.180 177.584 -0.633 0.000 1.089 304 A CA -0.582 51.203 52.037 -0.420 0.000 0.779 304 A CB -0.176 18.450 19.000 -0.624 0.000 1.022 304 A HN 0.729 nan 8.150 nan 0.000 0.492 305 I N -0.594 119.633 120.570 -0.571 0.000 4.082 305 I HA 0.545 4.732 4.170 0.028 0.000 0.337 305 I C 0.085 175.968 176.117 -0.390 0.000 1.352 305 I CA 0.034 61.120 61.300 -0.357 0.000 1.097 305 I CB -0.063 37.861 38.000 -0.126 0.000 1.048 305 I HN 0.666 nan 8.210 nan 0.000 0.393 306 M N 1.155 120.341 119.600 -0.691 0.000 3.043 306 M HA 0.379 4.875 4.480 0.028 0.000 0.264 306 M C -2.457 173.700 176.300 -0.240 0.000 0.969 306 M CA -0.531 54.598 55.300 -0.284 0.000 0.785 306 M CB 1.720 34.293 32.600 -0.046 0.000 1.634 306 M HN 0.050 nan 8.290 nan 0.000 0.560 307 L N 2.581 123.849 121.223 0.075 0.000 2.325 307 L HA 0.650 5.007 4.340 0.028 0.000 0.278 307 L C -0.799 176.291 176.870 0.366 0.000 1.023 307 L CA -0.667 54.294 54.840 0.201 0.000 0.811 307 L CB 1.956 44.187 42.059 0.288 0.000 1.249 307 L HN 0.605 nan 8.230 nan 0.000 0.431 308 K N 2.450 123.053 120.400 0.338 0.000 2.345 308 K HA 0.419 4.756 4.320 0.028 0.000 0.255 308 K C -0.602 176.044 176.600 0.077 0.000 0.934 308 K CA -0.949 55.504 56.287 0.277 0.000 0.801 308 K CB 1.817 34.464 32.500 0.245 0.000 1.137 308 K HN 0.373 nan 8.250 nan 0.000 0.424 309 R N 2.467 122.711 120.500 -0.426 0.000 2.570 309 R HA 0.093 4.450 4.340 0.028 0.000 0.277 309 R C -1.268 174.820 176.300 -0.354 0.000 1.039 309 R CA 0.062 55.704 56.100 -0.763 0.000 1.065 309 R CB 0.530 30.098 30.300 -1.220 0.000 0.964 309 R HN 0.304 nan 8.270 nan 0.000 0.428 310 V N 8.386 128.057 119.914 -0.405 0.000 2.394 310 V HA 0.332 4.469 4.120 0.028 0.000 0.282 310 V C -1.950 173.886 176.094 -0.430 0.000 1.031 310 V CA -2.082 59.852 62.300 -0.609 0.000 0.881 310 V CB 1.436 32.928 31.823 -0.553 0.000 0.982 310 V HN 0.864 nan 8.190 nan 0.000 0.451 311 P HA -0.036 nan 4.420 nan 0.000 0.261 311 P C 1.062 178.255 177.300 -0.178 0.000 1.173 311 P CA 0.429 63.404 63.100 -0.208 0.000 0.760 311 P CB 0.494 32.117 31.700 -0.128 0.000 0.783 312 S N 3.062 118.683 115.700 -0.131 0.000 2.440 312 S HA -0.199 4.287 4.470 0.028 0.000 0.240 312 S C 1.554 176.106 174.600 -0.081 0.000 1.014 312 S CA 0.974 59.113 58.200 -0.101 0.000 0.980 312 S CB -0.846 62.309 63.200 -0.075 0.000 0.775 312 S HN 0.347 nan 8.310 nan 0.000 0.499 313 L N 0.341 121.521 121.223 -0.073 0.000 2.478 313 L HA 0.458 4.815 4.340 0.028 0.000 0.223 313 L C 0.788 177.626 176.870 -0.053 0.000 1.140 313 L CA 0.513 55.319 54.840 -0.056 0.000 0.842 313 L CB -0.782 41.250 42.059 -0.045 0.000 0.953 313 L HN 0.402 nan 8.230 nan 0.000 0.452 314 M N 0.527 120.085 119.600 -0.069 0.000 2.228 314 M HA 0.214 4.711 4.480 0.028 0.000 0.351 314 M C -0.359 175.916 176.300 -0.041 0.000 1.233 314 M CA 0.049 55.320 55.300 -0.049 0.000 1.129 314 M CB 0.246 32.792 32.600 -0.090 0.000 1.604 314 M HN 0.303 nan 8.290 nan 0.000 0.457 315 D N 1.279 121.675 120.400 -0.007 0.000 2.533 315 D HA 0.415 5.072 4.640 0.028 0.000 0.247 315 D C 0.494 176.821 176.300 0.045 0.000 1.056 315 D CA -0.247 53.746 54.000 -0.011 0.000 1.054 315 D CB 0.388 41.170 40.800 -0.030 0.000 1.400 315 D HN 0.543 nan 8.370 nan 0.000 0.533 316 S N -0.554 115.174 115.700 0.047 0.000 2.383 316 S HA -0.343 4.144 4.470 0.028 0.000 0.229 316 S C 1.719 176.447 174.600 0.213 0.000 1.030 316 S CA 1.683 59.971 58.200 0.147 0.000 1.002 316 S CB -0.621 62.649 63.200 0.116 0.000 0.829 316 S HN 0.633 nan 8.310 nan 0.000 0.467 317 Q N 0.799 120.608 119.800 0.015 0.000 2.046 317 Q HA 0.026 4.382 4.340 0.028 0.000 0.200 317 Q C 2.228 178.161 176.000 -0.112 0.000 0.975 317 Q CA 1.414 57.030 55.803 -0.311 0.000 0.836 317 Q CB -0.244 28.107 28.738 -0.646 0.000 0.896 317 Q HN 0.644 nan 8.270 nan 0.000 0.428 318 L N -0.403 120.810 121.223 -0.017 0.000 2.093 318 L HA -0.164 4.193 4.340 0.028 0.000 0.208 318 L C 2.347 179.303 176.870 0.144 0.000 1.085 318 L CA 1.044 55.912 54.840 0.046 0.000 0.755 318 L CB -0.486 41.592 42.059 0.033 0.000 0.904 318 L HN 0.356 nan 8.230 nan 0.000 0.435 319 Y N 0.677 121.026 120.300 0.081 0.000 2.181 319 Y HA -0.233 4.333 4.550 0.026 0.000 0.288 319 Y C 2.217 178.246 175.900 0.214 0.000 1.146 319 Y CA 1.565 59.753 58.100 0.146 0.000 1.164 319 Y CB -0.070 38.467 38.460 0.129 0.000 0.982 319 Y HN 0.024 nan 8.280 nan 0.000 0.515 320 L N -0.390 121.000 121.223 0.279 0.000 2.341 320 L HA 0.182 4.539 4.340 0.028 0.000 0.214 320 L C 1.078 178.095 176.870 0.245 0.000 1.115 320 L CA 0.480 55.503 54.840 0.306 0.000 0.820 320 L CB -0.955 41.423 42.059 0.532 0.000 0.944 320 L HN 0.424 nan 8.230 nan 0.000 0.452 321 G N -0.901 108.014 108.800 0.192 0.000 2.692 321 G HA2 -0.295 3.682 3.960 0.028 0.000 0.686 321 G HA3 -0.295 3.682 3.960 0.028 0.000 0.686 321 G C -0.066 174.979 174.900 0.241 0.000 1.243 321 G CA -0.146 45.062 45.100 0.180 0.000 0.782 321 G HN 0.062 nan 8.290 nan 0.000 0.625 322 F N 0.968 120.975 119.950 0.096 0.000 2.091 322 F HA -0.110 4.434 4.527 0.027 0.000 0.299 322 F C 2.533 178.421 175.800 0.146 0.000 1.103 322 F CA 2.646 60.711 58.000 0.109 0.000 1.228 322 F CB 0.160 39.192 39.000 0.053 0.000 0.984 322 F HN 0.580 nan 8.300 nan 0.000 0.477 323 E N -0.383 119.919 120.200 0.171 0.000 2.031 323 E HA -0.258 4.109 4.350 0.028 0.000 0.193 323 E C 2.060 178.685 176.600 0.042 0.000 0.994 323 E CA 1.581 58.017 56.400 0.060 0.000 0.800 323 E CB -1.213 28.567 29.700 0.134 0.000 0.752 323 E HN 0.555 nan 8.360 nan 0.000 0.447 324 Y N 0.483 120.773 120.300 -0.016 0.000 2.145 324 Y HA -0.263 4.304 4.550 0.028 0.000 0.286 324 Y C 2.315 178.188 175.900 -0.044 0.000 1.145 324 Y CA 1.354 59.437 58.100 -0.030 0.000 1.148 324 Y CB -0.863 37.600 38.460 0.006 0.000 0.981 324 Y HN 0.084 nan 8.280 nan 0.000 0.507 325 Y N 0.210 120.424 120.300 -0.143 0.000 2.165 325 Y HA -0.277 4.290 4.550 0.028 0.000 0.286 325 Y C 2.643 178.383 175.900 -0.266 0.000 1.155 325 Y CA 2.268 60.254 58.100 -0.189 0.000 1.164 325 Y CB -0.469 37.985 38.460 -0.011 0.000 0.978 325 Y HN 0.104 nan 8.280 nan 0.000 0.513 326 S N -0.024 115.544 115.700 -0.220 0.000 2.383 326 S HA -0.179 4.308 4.470 0.028 0.000 0.227 326 S C 2.225 176.672 174.600 -0.255 0.000 1.026 326 S CA 0.851 58.861 58.200 -0.317 0.000 0.981 326 S CB -0.668 62.176 63.200 -0.593 0.000 0.818 326 S HN 0.619 nan 8.310 nan 0.000 0.472 327 A N 1.683 124.361 122.820 -0.237 0.000 1.877 327 A HA -0.032 4.304 4.320 0.028 0.000 0.216 327 A C 2.056 179.465 177.584 -0.293 0.000 1.186 327 A CA 1.152 53.077 52.037 -0.188 0.000 0.620 327 A CB -0.708 18.233 19.000 -0.098 0.000 0.822 327 A HN 0.474 nan 8.150 nan 0.000 0.443 328 I N -0.564 119.693 120.570 -0.521 0.000 2.179 328 I HA -0.285 3.901 4.170 0.028 0.000 0.242 328 I C 2.747 178.544 176.117 -0.533 0.000 1.088 328 I CA 1.270 62.158 61.300 -0.688 0.000 1.357 328 I CB -0.439 36.790 38.000 -1.284 0.000 1.051 328 I HN 0.345 nan 8.210 nan 0.000 0.409 329 Q N 0.627 120.139 119.800 -0.481 0.000 2.096 329 Q HA -0.189 4.167 4.340 0.028 0.000 0.204 329 Q C 2.497 178.445 176.000 -0.087 0.000 0.982 329 Q CA 2.135 57.802 55.803 -0.227 0.000 0.850 329 Q CB -0.563 28.082 28.738 -0.155 0.000 0.901 329 Q HN 0.645 nan 8.270 nan 0.000 0.422 330 S N 0.021 115.675 115.700 -0.076 0.000 2.400 330 S HA -0.109 4.378 4.470 0.028 0.000 0.232 330 S C 1.819 176.520 174.600 0.168 0.000 1.025 330 S CA 0.978 59.204 58.200 0.043 0.000 0.993 330 S CB -0.294 62.933 63.200 0.045 0.000 0.808 330 S HN 0.311 nan 8.310 nan 0.000 0.478 331 M N 0.599 120.222 119.600 0.038 0.000 2.633 331 M HA 0.220 4.717 4.480 0.028 0.000 0.226 331 M C 1.270 177.648 176.300 0.130 0.000 1.137 331 M CA 0.371 55.667 55.300 -0.005 0.000 1.020 331 M CB -0.065 32.367 32.600 -0.280 0.000 1.675 331 M HN 0.319 nan 8.290 nan 0.000 0.500 332 R N -1.017 119.571 120.500 0.148 0.000 2.531 332 R HA 0.239 4.596 4.340 0.028 0.000 0.316 332 R C -0.010 176.374 176.300 0.139 0.000 0.955 332 R CA 0.007 56.188 56.100 0.135 0.000 1.120 332 R CB 0.899 31.240 30.300 0.068 0.000 1.361 332 R HN 0.172 nan 8.270 nan 0.000 0.534 333 K N -0.104 120.386 120.400 0.150 0.000 2.307 333 K HA 0.315 4.652 4.320 0.028 0.000 0.239 333 K C -0.633 175.991 176.600 0.040 0.000 1.083 333 K CA -0.842 55.494 56.287 0.083 0.000 0.913 333 K CB 1.047 33.582 32.500 0.059 0.000 1.322 333 K HN -0.214 nan 8.250 nan 0.000 0.514 334 D N 0.059 120.448 120.400 -0.019 0.000 2.666 334 D HA 0.133 4.790 4.640 0.028 0.000 0.252 334 D C -0.841 175.401 176.300 -0.096 0.000 1.143 334 D CA 0.025 53.965 54.000 -0.099 0.000 1.096 334 D CB 1.050 41.797 40.800 -0.090 0.000 1.260 334 D HN 0.624 nan 8.370 nan 0.000 0.633 343 N N -0.147 118.559 118.700 0.010 0.000 2.235 343 N HA 0.275 5.032 4.740 0.028 0.000 0.209 343 N C -0.672 174.840 175.510 0.003 0.000 1.122 343 N CA -0.083 52.973 53.050 0.010 0.000 0.845 343 N CB 0.466 38.959 38.487 0.009 0.000 1.004 343 N HN -0.078 nan 8.380 nan 0.000 0.499 344 R N 0.482 120.980 120.500 -0.004 0.000 2.670 344 R HA 0.479 4.836 4.340 0.028 0.000 0.289 344 R C -0.794 175.497 176.300 -0.015 0.000 0.965 344 R CA -0.622 55.466 56.100 -0.021 0.000 0.899 344 R CB 2.172 32.455 30.300 -0.028 0.000 1.173 344 R HN 0.000 nan 8.270 nan 0.000 0.456 345 I N 2.168 122.723 120.570 -0.026 0.000 2.331 345 I HA 0.136 4.323 4.170 0.028 0.000 0.292 345 I C -0.042 176.080 176.117 0.009 0.000 0.998 345 I CA -0.656 60.652 61.300 0.013 0.000 1.267 345 I CB 1.526 39.574 38.000 0.080 0.000 1.386 345 I HN 0.335 nan 8.210 nan 0.000 0.476 346 Q N 6.790 126.595 119.800 0.008 0.000 2.456 346 Q HA 0.145 4.502 4.340 0.028 0.000 0.234 346 Q C -1.195 174.818 176.000 0.023 0.000 1.061 346 Q CA -0.151 55.657 55.803 0.007 0.000 0.896 346 Q CB 0.523 29.250 28.738 -0.019 0.000 1.233 346 Q HN 0.513 nan 8.270 nan 0.000 0.506 347 W N 4.296 125.533 121.300 -0.105 0.000 2.313 347 W HA 0.392 5.070 4.660 0.029 0.000 0.328 347 W C -0.813 175.682 176.519 -0.041 0.000 1.197 347 W CA -1.009 56.295 57.345 -0.069 0.000 1.235 347 W CB 1.396 30.812 29.460 -0.074 0.000 1.158 347 W HN 0.539 nan 8.180 nan 0.000 0.578 348 c N 5.619 124.099 118.600 -0.200 0.000 2.273 348 c HA 0.768 5.355 4.570 0.028 0.000 0.328 348 c C 0.087 174.246 174.090 0.115 0.000 1.275 348 c CA -0.289 56.006 56.329 -0.057 0.000 1.704 348 c CB -0.716 41.692 42.510 -0.170 0.000 2.326 348 c HN 0.584 nan 8.230 nan 0.000 0.517 349 A N 5.521 128.427 122.820 0.143 0.000 2.318 349 A HA 0.701 5.038 4.320 0.028 0.000 0.324 349 A C -0.713 176.900 177.584 0.047 0.000 1.170 349 A CA -0.360 51.768 52.037 0.152 0.000 0.810 349 A CB 0.968 20.065 19.000 0.162 0.000 1.198 349 A HN 0.841 nan 8.150 nan 0.000 0.484 350 V N 2.646 122.574 119.914 0.022 0.000 2.348 350 V HA 0.661 4.798 4.120 0.028 0.000 0.270 350 V C 0.878 176.895 176.094 -0.127 0.000 1.037 350 V CA 0.842 63.100 62.300 -0.069 0.000 0.872 350 V CB -0.128 31.646 31.823 -0.083 0.000 1.002 350 V HN 1.985 nan 8.190 nan 0.000 0.464 351 G N 4.901 113.585 108.800 -0.195 0.000 2.707 351 G HA2 -0.165 3.812 3.960 0.028 0.000 0.686 351 G HA3 -0.165 3.812 3.960 0.028 0.000 0.686 351 G C 0.191 175.121 174.900 0.049 0.000 1.315 351 G CA -0.036 44.892 45.100 -0.287 0.000 0.832 351 G HN 0.626 nan 8.290 nan 0.000 0.573 352 K N -0.231 120.393 120.400 0.372 0.000 2.097 352 K HA -0.064 4.273 4.320 0.028 0.000 0.205 352 K C 1.916 178.603 176.600 0.145 0.000 1.050 352 K CA 1.705 58.132 56.287 0.233 0.000 0.938 352 K CB -0.099 32.513 32.500 0.187 0.000 0.718 352 K HN 0.534 nan 8.250 nan 0.000 0.442 353 D N 1.157 121.655 120.400 0.163 0.000 2.097 353 D HA -0.153 4.504 4.640 0.028 0.000 0.195 353 D C 1.803 178.168 176.300 0.109 0.000 0.989 353 D CA 1.186 55.258 54.000 0.119 0.000 0.827 353 D CB -0.102 40.777 40.800 0.131 0.000 0.966 353 D HN 0.281 nan 8.370 nan 0.000 0.456 354 E N 0.484 120.748 120.200 0.107 0.000 2.110 354 E HA -0.187 4.180 4.350 0.028 0.000 0.193 354 E C 1.969 178.636 176.600 0.113 0.000 0.988 354 E CA 0.781 57.248 56.400 0.112 0.000 0.804 354 E CB 0.029 29.794 29.700 0.110 0.000 0.745 354 E HN 0.002 nan 8.360 nan 0.000 0.458 355 K N 1.121 121.578 120.400 0.095 0.000 2.147 355 K HA -0.085 4.252 4.320 0.028 0.000 0.205 355 K C 2.106 178.749 176.600 0.071 0.000 1.049 355 K CA 1.275 57.612 56.287 0.083 0.000 0.936 355 K CB -0.413 32.127 32.500 0.066 0.000 0.722 355 K HN -0.048 nan 8.250 nan 0.000 0.446 356 S N 0.058 115.800 115.700 0.071 0.000 2.357 356 S HA -0.104 4.383 4.470 0.028 0.000 0.221 356 S C 1.959 176.596 174.600 0.061 0.000 1.031 356 S CA 1.491 59.723 58.200 0.055 0.000 0.982 356 S CB -0.314 62.919 63.200 0.054 0.000 0.853 356 S HN 0.453 nan 8.310 nan 0.000 0.458 357 K N -0.017 120.440 120.400 0.095 0.000 2.057 357 K HA -0.121 4.216 4.320 0.028 0.000 0.207 357 K C 2.483 179.152 176.600 0.115 0.000 1.049 357 K CA 1.534 57.905 56.287 0.140 0.000 0.931 357 K CB -0.620 31.980 32.500 0.167 0.000 0.714 357 K HN 0.511 nan 8.250 nan 0.000 0.440 358 c N 1.564 120.238 118.600 0.124 0.000 2.446 358 c HA -0.090 4.496 4.570 0.028 0.000 0.277 358 c C 2.070 176.181 174.090 0.036 0.000 1.275 358 c CA 1.090 57.506 56.329 0.146 0.000 1.727 358 c CB -0.870 41.735 42.510 0.160 0.000 2.010 358 c HN 0.540 nan 8.230 nan 0.000 0.486 359 D N 0.202 120.607 120.400 0.009 0.000 2.144 359 D HA -0.130 4.527 4.640 0.028 0.000 0.199 359 D C 2.337 178.579 176.300 -0.095 0.000 0.984 359 D CA 1.115 55.094 54.000 -0.034 0.000 0.834 359 D CB -0.487 40.304 40.800 -0.015 0.000 0.955 359 D HN 0.411 nan 8.370 nan 0.000 0.465 360 R N 0.045 120.471 120.500 -0.124 0.000 2.092 360 R HA -0.125 4.232 4.340 0.028 0.000 0.231 360 R C 1.930 177.931 176.300 -0.499 0.000 1.119 360 R CA 0.921 56.879 56.100 -0.237 0.000 0.970 360 R CB -0.992 29.207 30.300 -0.168 0.000 0.864 360 R HN 0.230 nan 8.270 nan 0.000 0.440 361 W N 0.547 121.302 121.300 -0.908 0.000 2.363 361 W HA -0.015 4.662 4.660 0.028 0.000 0.296 361 W C 2.202 178.367 176.519 -0.590 0.000 1.212 361 W CA 1.484 58.128 57.345 -1.168 0.000 1.260 361 W CB -1.060 27.912 29.460 -0.814 0.000 1.131 361 W HN 0.180 nan 8.180 nan 0.000 0.530 362 S N -0.274 115.291 115.700 -0.226 0.000 2.368 362 S HA -0.177 4.310 4.470 0.028 0.000 0.225 362 S C 1.946 176.449 174.600 -0.161 0.000 1.030 362 S CA 2.003 60.071 58.200 -0.221 0.000 0.999 362 S CB -0.624 62.488 63.200 -0.148 0.000 0.844 362 S HN 0.006 nan 8.310 nan 0.000 0.459 363 V N 2.193 122.014 119.914 -0.155 0.000 2.295 363 V HA -0.133 4.003 4.120 0.028 0.000 0.246 363 V C 2.556 178.595 176.094 -0.091 0.000 1.049 363 V CA 1.842 64.077 62.300 -0.109 0.000 1.024 363 V CB -0.988 30.774 31.823 -0.103 0.000 0.648 363 V HN 0.670 nan 8.190 nan 0.000 0.447 364 V N -0.473 119.344 119.914 -0.163 0.000 3.041 364 V HA -0.033 4.104 4.120 0.028 0.000 0.260 364 V C 2.138 178.309 176.094 0.128 0.000 1.105 364 V CA 1.667 63.922 62.300 -0.076 0.000 1.125 364 V CB -0.566 31.073 31.823 -0.306 0.000 0.730 364 V HN 0.619 nan 8.190 nan 0.000 0.479 365 S N -0.367 115.365 115.700 0.053 0.000 2.575 365 S HA 0.079 4.566 4.470 0.028 0.000 0.215 365 S C 1.007 175.646 174.600 0.064 0.000 0.966 365 S CA 0.352 58.653 58.200 0.168 0.000 0.911 365 S CB -0.821 62.379 63.200 0.000 0.000 0.780 365 S HN 0.683 nan 8.310 nan 0.000 0.514 366 N N 1.055 119.771 118.700 0.026 0.000 2.741 366 N HA -0.192 4.564 4.740 0.028 0.000 0.251 366 N C 0.845 176.343 175.510 -0.020 0.000 1.112 366 N CA 1.106 54.161 53.050 0.008 0.000 0.750 366 N CB -1.731 36.775 38.487 0.032 0.000 1.119 366 N HN 1.052 nan 8.380 nan 0.000 0.561 367 G N -0.603 108.165 108.800 -0.054 0.000 2.195 367 G HA2 -0.250 3.727 3.960 0.028 0.000 0.224 367 G HA3 -0.250 3.727 3.960 0.028 0.000 0.224 367 G C 0.470 175.320 174.900 -0.083 0.000 0.990 367 G CA 0.397 45.455 45.100 -0.069 0.000 0.639 367 G HN 0.396 nan 8.290 nan 0.000 0.514 368 D N -0.027 120.326 120.400 -0.078 0.000 2.309 368 D HA 0.075 4.731 4.640 0.028 0.000 0.212 368 D C 1.033 177.239 176.300 -0.156 0.000 0.968 368 D CA 1.282 55.235 54.000 -0.078 0.000 0.882 368 D CB 0.410 41.190 40.800 -0.033 0.000 0.918 368 D HN 0.386 nan 8.370 nan 0.000 0.503 369 V N 1.500 121.252 119.914 -0.270 0.000 2.540 369 V HA 0.214 4.351 4.120 0.028 0.000 0.302 369 V C 0.022 175.961 176.094 -0.260 0.000 1.035 369 V CA -0.706 61.356 62.300 -0.396 0.000 0.873 369 V CB 2.823 34.058 31.823 -0.980 0.000 0.992 369 V HN -0.164 nan 8.190 nan 0.000 0.428 370 E N 1.911 122.022 120.200 -0.148 0.000 2.299 370 E HA 0.659 5.026 4.350 0.028 0.000 0.260 370 E C -1.298 175.288 176.600 -0.023 0.000 0.944 370 E CA -0.439 55.915 56.400 -0.077 0.000 0.815 370 E CB 2.314 31.989 29.700 -0.042 0.000 1.252 370 E HN 0.658 nan 8.360 nan 0.000 0.418 371 c N 0.290 118.891 118.600 0.002 0.000 2.626 371 c HA 0.698 5.285 4.570 0.028 0.000 0.310 371 c C -0.172 173.941 174.090 0.038 0.000 1.191 371 c CA -0.606 55.754 56.329 0.052 0.000 1.517 371 c CB 1.660 44.202 42.510 0.054 0.000 2.102 371 c HN 0.573 nan 8.230 nan 0.000 0.479 372 T N 1.927 116.511 114.554 0.050 0.000 2.861 372 T HA 0.625 4.992 4.350 0.028 0.000 0.287 372 T C -0.388 174.328 174.700 0.026 0.000 1.003 372 T CA -0.371 61.742 62.100 0.022 0.000 0.977 372 T CB 1.475 70.343 68.868 0.000 0.000 0.996 372 T HN 0.494 nan 8.240 nan 0.000 0.448 373 V N 3.120 123.042 119.914 0.013 0.000 2.612 373 V HA 0.894 5.031 4.120 0.028 0.000 0.301 373 V C 0.170 176.254 176.094 -0.018 0.000 1.046 373 V CA -0.789 61.514 62.300 0.006 0.000 0.946 373 V CB 1.329 33.159 31.823 0.012 0.000 1.003 373 V HN 0.852 nan 8.190 nan 0.000 0.459 374 V N -0.653 119.239 119.914 -0.038 0.000 3.206 374 V HA 0.622 4.759 4.120 0.028 0.000 0.305 374 V C -0.066 175.972 176.094 -0.094 0.000 1.257 374 V CA -0.574 61.691 62.300 -0.058 0.000 1.057 374 V CB 2.313 34.099 31.823 -0.061 0.000 1.075 374 V HN 0.630 nan 8.190 nan 0.000 0.443 375 D N 0.284 120.621 120.400 -0.105 0.000 2.240 375 D HA 0.166 4.823 4.640 0.028 0.000 0.206 375 D C 0.345 176.532 176.300 -0.189 0.000 0.963 375 D CA 1.115 55.022 54.000 -0.156 0.000 0.863 375 D CB 0.716 41.447 40.800 -0.115 0.000 0.973 375 D HN 0.818 nan 8.370 nan 0.000 0.501 376 E N -0.593 119.525 120.200 -0.137 0.000 2.312 376 E HA 0.259 4.626 4.350 0.028 0.000 0.267 376 E C 0.357 176.900 176.600 -0.095 0.000 0.894 376 E CA -0.379 55.942 56.400 -0.131 0.000 0.773 376 E CB 2.000 31.637 29.700 -0.104 0.000 1.241 376 E HN -0.274 nan 8.360 nan 0.000 0.432 377 T N 1.264 115.774 114.554 -0.073 0.000 2.699 377 T HA -0.258 4.109 4.350 0.028 0.000 0.268 377 T C 1.668 176.336 174.700 -0.053 0.000 1.036 377 T CA 2.025 64.099 62.100 -0.043 0.000 1.147 377 T CB -0.232 68.637 68.868 0.002 0.000 0.862 377 T HN 0.554 nan 8.240 nan 0.000 0.446 378 K N 1.374 121.743 120.400 -0.052 0.000 2.211 378 K HA -0.164 4.173 4.320 0.028 0.000 0.204 378 K C 1.523 178.086 176.600 -0.062 0.000 1.047 378 K CA 1.816 58.071 56.287 -0.054 0.000 0.935 378 K CB -0.192 32.278 32.500 -0.051 0.000 0.728 378 K HN 0.229 nan 8.250 nan 0.000 0.452 379 D N 0.909 121.270 120.400 -0.066 0.000 2.178 379 D HA -0.090 4.566 4.640 0.028 0.000 0.202 379 D C 1.865 178.121 176.300 -0.073 0.000 0.974 379 D CA 1.043 55.003 54.000 -0.066 0.000 0.841 379 D CB -0.259 40.502 40.800 -0.066 0.000 0.953 379 D HN 0.339 nan 8.370 nan 0.000 0.478 380 c N 0.752 119.304 118.600 -0.080 0.000 2.446 380 c HA -0.037 4.550 4.570 0.028 0.000 0.277 380 c C 2.878 176.901 174.090 -0.112 0.000 1.275 380 c CA -0.064 56.204 56.329 -0.102 0.000 1.727 380 c CB -0.845 41.598 42.510 -0.113 0.000 2.010 380 c HN 0.334 nan 8.230 nan 0.000 0.486 381 I N 0.640 121.150 120.570 -0.100 0.000 2.208 381 I HA -0.231 3.956 4.170 0.028 0.000 0.245 381 I C 2.345 178.406 176.117 -0.093 0.000 1.097 381 I CA 1.773 63.012 61.300 -0.102 0.000 1.363 381 I CB -0.419 37.529 38.000 -0.087 0.000 1.051 381 I HN 0.331 nan 8.210 nan 0.000 0.413 382 I N 0.585 121.109 120.570 -0.077 0.000 2.202 382 I HA -0.288 3.899 4.170 0.028 0.000 0.242 382 I C 2.538 178.614 176.117 -0.067 0.000 1.091 382 I CA 1.450 62.711 61.300 -0.065 0.000 1.368 382 I CB -0.332 37.635 38.000 -0.056 0.000 1.058 382 I HN 0.174 nan 8.210 nan 0.000 0.410 383 K N 0.675 121.031 120.400 -0.074 0.000 2.097 383 K HA -0.136 4.201 4.320 0.028 0.000 0.206 383 K C 2.033 178.582 176.600 -0.085 0.000 1.049 383 K CA 1.358 57.603 56.287 -0.070 0.000 0.933 383 K CB -0.102 32.356 32.500 -0.071 0.000 0.717 383 K HN 0.340 nan 8.250 nan 0.000 0.442 384 I N 0.600 121.100 120.570 -0.117 0.000 2.353 384 I HA -0.236 3.951 4.170 0.028 0.000 0.248 384 I C 2.352 178.376 176.117 -0.155 0.000 1.119 384 I CA 0.962 62.171 61.300 -0.152 0.000 1.417 384 I CB -0.146 37.743 38.000 -0.184 0.000 1.078 384 I HN 0.179 nan 8.210 nan 0.000 0.421 385 M N 0.325 119.856 119.600 -0.115 0.000 2.149 385 M HA -0.223 4.274 4.480 0.028 0.000 0.261 385 M C 2.111 178.395 176.300 -0.027 0.000 1.064 385 M CA 1.888 57.136 55.300 -0.087 0.000 1.102 385 M CB -0.241 32.329 32.600 -0.051 0.000 1.369 385 M HN 0.089 nan 8.290 nan 0.000 0.408 386 K N -0.830 119.569 120.400 -0.001 0.000 2.305 386 K HA 0.076 4.412 4.320 0.028 0.000 0.199 386 K C 1.161 177.886 176.600 0.208 0.000 1.047 386 K CA 0.826 57.169 56.287 0.094 0.000 0.976 386 K CB 0.208 32.708 32.500 -0.001 0.000 0.765 386 K HN 0.548 nan 8.250 nan 0.000 0.474 387 G N 1.519 110.335 108.800 0.027 0.000 2.159 387 G HA2 -0.251 3.726 3.960 0.028 0.000 0.227 387 G HA3 -0.251 3.726 3.960 0.028 0.000 0.227 387 G C 0.484 175.412 174.900 0.046 0.000 0.986 387 G CA 0.277 45.390 45.100 0.022 0.000 0.651 387 G HN 0.373 nan 8.290 nan 0.000 0.523 388 E N -0.077 120.135 120.200 0.019 0.000 2.208 388 E HA 0.386 4.753 4.350 0.028 0.000 0.193 388 E C 1.377 177.964 176.600 -0.022 0.000 0.988 388 E CA 0.921 57.326 56.400 0.009 0.000 0.828 388 E CB 0.195 29.894 29.700 -0.002 0.000 0.763 388 E HN 0.861 nan 8.360 nan 0.000 0.478 389 A N 0.237 123.022 122.820 -0.058 0.000 2.469 389 A HA 0.349 4.686 4.320 0.028 0.000 0.299 389 A C -0.551 176.955 177.584 -0.130 0.000 1.098 389 A CA -0.739 51.243 52.037 -0.090 0.000 0.737 389 A CB 1.446 20.376 19.000 -0.117 0.000 1.312 389 A HN -0.143 nan 8.150 nan 0.000 0.414 390 D N -0.188 120.121 120.400 -0.152 0.000 2.394 390 D HA 0.432 5.089 4.640 0.028 0.000 0.226 390 D C 0.637 176.780 176.300 -0.262 0.000 0.990 390 D CA 1.684 55.582 54.000 -0.170 0.000 0.902 390 D CB 0.742 41.479 40.800 -0.104 0.000 1.038 390 D HN 0.825 nan 8.370 nan 0.000 0.499 391 A N -0.214 122.350 122.820 -0.428 0.000 2.602 391 A HA 0.683 5.019 4.320 0.028 0.000 0.290 391 A C -1.663 175.255 177.584 -1.110 0.000 1.114 391 A CA -0.576 51.055 52.037 -0.676 0.000 0.683 391 A CB 2.078 20.658 19.000 -0.699 0.000 1.281 391 A HN -0.036 nan 8.150 nan 0.000 0.416 392 V N -0.610 118.733 119.914 -0.951 0.000 3.108 392 V HA 0.686 4.822 4.120 0.028 0.000 0.287 392 V C -0.675 175.230 176.094 -0.315 0.000 1.436 392 V CA 0.109 61.960 62.300 -0.748 0.000 1.001 392 V CB 1.892 33.477 31.823 -0.396 0.000 1.141 392 V HN 2.287 nan 8.190 nan 0.000 0.443 393 A N 5.835 128.631 122.820 -0.041 0.000 2.309 393 A HA 0.875 5.212 4.320 0.028 0.000 0.298 393 A C -1.270 176.350 177.584 0.060 0.000 1.165 393 A CA -0.312 51.786 52.037 0.102 0.000 0.821 393 A CB 0.815 19.925 19.000 0.183 0.000 1.102 393 A HN 0.826 nan 8.150 nan 0.000 0.500 394 L N 1.601 122.847 121.223 0.038 0.000 2.388 394 L HA 0.404 4.761 4.340 0.028 0.000 0.264 394 L C -0.096 176.662 176.870 -0.186 0.000 0.998 394 L CA -0.499 54.317 54.840 -0.040 0.000 0.817 394 L CB 1.881 43.916 42.059 -0.040 0.000 1.338 394 L HN 0.923 nan 8.230 nan 0.000 0.414 395 D N 0.649 120.780 120.400 -0.449 0.000 2.382 395 D HA 0.259 4.916 4.640 0.028 0.000 0.240 395 D C 1.395 177.607 176.300 -0.147 0.000 1.146 395 D CA 0.738 54.215 54.000 -0.872 0.000 0.897 395 D CB 1.410 41.901 40.800 -0.513 0.000 1.197 395 D HN 0.687 nan 8.370 nan 0.000 0.432 396 G N 2.312 111.144 108.800 0.053 0.000 2.547 396 G HA2 -0.305 3.671 3.960 0.028 0.000 0.221 396 G HA3 -0.305 3.671 3.960 0.028 0.000 0.221 396 G C 1.416 176.499 174.900 0.304 0.000 1.140 396 G CA 0.904 46.101 45.100 0.162 0.000 0.760 396 G HN 0.657 nan 8.290 nan 0.000 0.583 397 G N 0.567 109.554 108.800 0.311 0.000 2.440 397 G HA2 -0.150 3.827 3.960 0.028 0.000 0.218 397 G HA3 -0.150 3.827 3.960 0.028 0.000 0.218 397 G C 1.569 176.641 174.900 0.287 0.000 1.154 397 G CA 0.862 46.199 45.100 0.396 0.000 0.767 397 G HN 0.338 nan 8.290 nan 0.000 0.552 398 L N 0.612 121.933 121.223 0.163 0.000 2.341 398 L HA 0.107 4.464 4.340 0.028 0.000 0.214 398 L C 2.982 179.910 176.870 0.097 0.000 1.115 398 L CA 0.555 55.455 54.840 0.101 0.000 0.820 398 L CB -0.809 41.265 42.059 0.026 0.000 0.944 398 L HN 0.101 nan 8.230 nan 0.000 0.452 399 V N -0.770 119.233 119.914 0.150 0.000 2.490 399 V HA -0.319 3.818 4.120 0.028 0.000 0.250 399 V C 2.330 178.521 176.094 0.161 0.000 1.061 399 V CA 1.431 63.813 62.300 0.138 0.000 1.064 399 V CB -0.682 31.281 31.823 0.233 0.000 0.670 399 V HN 0.387 nan 8.190 nan 0.000 0.461 400 Y N 1.520 121.925 120.300 0.175 0.000 2.114 400 Y HA -0.272 4.294 4.550 0.026 0.000 0.284 400 Y C 2.689 178.511 175.900 -0.130 0.000 1.143 400 Y CA 2.451 60.638 58.100 0.144 0.000 1.135 400 Y CB -0.675 37.922 38.460 0.228 0.000 0.980 400 Y HN 0.203 nan 8.280 nan 0.000 0.499 401 T N 0.895 115.452 114.554 0.004 0.000 2.746 401 T HA -0.210 4.157 4.350 0.028 0.000 0.267 401 T C 2.090 176.641 174.700 -0.247 0.000 1.039 401 T CA 1.525 63.547 62.100 -0.130 0.000 1.142 401 T CB -0.835 68.047 68.868 0.024 0.000 0.866 401 T HN 0.518 nan 8.240 nan 0.000 0.444 402 A N 1.307 124.019 122.820 -0.182 0.000 1.940 402 A HA 0.077 4.414 4.320 0.028 0.000 0.219 402 A C 2.599 180.000 177.584 -0.305 0.000 1.176 402 A CA 1.926 53.849 52.037 -0.190 0.000 0.631 402 A CB -1.337 17.585 19.000 -0.129 0.000 0.814 402 A HN 0.519 nan 8.150 nan 0.000 0.446 403 G N -0.517 107.977 108.800 -0.511 0.000 2.421 403 G HA2 -0.119 3.858 3.960 0.028 0.000 0.216 403 G HA3 -0.119 3.858 3.960 0.028 0.000 0.216 403 G C 1.488 175.828 174.900 -0.932 0.000 1.171 403 G CA 1.210 45.785 45.100 -0.874 0.000 0.775 403 G HN 0.333 nan 8.290 nan 0.000 0.543 404 V N 0.585 119.895 119.914 -1.006 0.000 2.469 404 V HA -0.208 3.929 4.120 0.028 0.000 0.251 404 V C 2.734 178.669 176.094 -0.265 0.000 1.064 404 V CA 1.553 63.535 62.300 -0.531 0.000 1.066 404 V CB -0.578 30.977 31.823 -0.447 0.000 0.667 404 V HN 0.480 nan 8.190 nan 0.000 0.461 405 c N 0.563 119.011 118.600 -0.254 0.000 2.539 405 c HA 0.411 4.998 4.570 0.028 0.000 0.271 405 c C 2.022 176.044 174.090 -0.112 0.000 1.412 405 c CA 0.437 56.681 56.329 -0.142 0.000 1.729 405 c CB -1.247 41.187 42.510 -0.127 0.000 1.739 405 c HN 0.876 nan 8.230 nan 0.000 0.570 406 G N 0.162 108.885 108.800 -0.129 0.000 2.176 406 G HA2 -0.194 3.783 3.960 0.028 0.000 0.232 406 G HA3 -0.194 3.783 3.960 0.028 0.000 0.232 406 G C -0.026 174.829 174.900 -0.075 0.000 0.986 406 G CA -0.202 44.856 45.100 -0.069 0.000 0.643 406 G HN 0.494 nan 8.290 nan 0.000 0.522 407 L N 0.758 121.914 121.223 -0.113 0.000 2.379 407 L HA 0.782 5.139 4.340 0.028 0.000 0.269 407 L C 0.857 177.683 176.870 -0.073 0.000 1.084 407 L CA -1.200 53.575 54.840 -0.107 0.000 0.802 407 L CB 1.629 43.608 42.059 -0.134 0.000 1.175 407 L HN 0.260 nan 8.230 nan 0.000 0.448 408 V N -0.480 119.397 119.914 -0.062 0.000 2.864 408 V HA 0.648 4.785 4.120 0.028 0.000 0.314 408 V C -2.639 173.399 176.094 -0.092 0.000 1.073 408 V CA -2.315 59.967 62.300 -0.030 0.000 0.956 408 V CB 1.752 33.575 31.823 0.000 0.000 1.023 408 V HN 0.575 nan 8.190 nan 0.000 0.435 409 P HA 0.272 nan 4.420 nan 0.000 0.287 409 P C 0.388 177.560 177.300 -0.212 0.000 1.281 409 P CA -0.003 62.915 63.100 -0.303 0.000 0.781 409 P CB 1.737 33.011 31.700 -0.711 0.000 0.903 410 V N 0.392 120.212 119.914 -0.157 0.000 3.455 410 V HA 0.350 4.487 4.120 0.028 0.000 0.250 410 V C 0.549 176.603 176.094 -0.067 0.000 1.230 410 V CA 0.562 62.817 62.300 -0.074 0.000 1.105 410 V CB -0.109 31.697 31.823 -0.028 0.000 0.850 410 V HN 0.271 nan 8.190 nan 0.000 0.461 411 M N 0.931 120.467 119.600 -0.106 0.000 2.433 411 M HA 0.844 5.341 4.480 0.028 0.000 0.290 411 M C -0.806 175.338 176.300 -0.259 0.000 1.173 411 M CA -0.288 54.935 55.300 -0.127 0.000 0.905 411 M CB 1.791 34.415 32.600 0.040 0.000 1.692 411 M HN 0.311 nan 8.290 nan 0.000 0.462 412 A N 1.906 124.378 122.820 -0.580 0.000 2.454 412 A HA 0.761 5.098 4.320 0.028 0.000 0.302 412 A C -0.700 176.542 177.584 -0.570 0.000 1.079 412 A CA -0.693 51.002 52.037 -0.571 0.000 0.731 412 A CB 1.474 20.115 19.000 -0.599 0.000 1.299 412 A HN 0.805 nan 8.150 nan 0.000 0.413 413 E N 0.233 120.292 120.200 -0.235 0.000 2.373 413 E HA 0.383 4.750 4.350 0.028 0.000 0.267 413 E C -0.255 176.061 176.600 -0.474 0.000 1.032 413 E CA -0.085 56.117 56.400 -0.330 0.000 0.889 413 E CB 0.904 30.479 29.700 -0.208 0.000 0.984 413 E HN 0.466 nan 8.360 nan 0.000 0.425 414 R N 1.879 122.092 120.500 -0.479 0.000 2.599 414 R HA 0.239 4.596 4.340 0.028 0.000 0.295 414 R C -0.904 175.097 176.300 -0.500 0.000 0.963 414 R CA -0.168 55.721 56.100 -0.352 0.000 0.883 414 R CB 0.580 30.878 30.300 -0.003 0.000 1.171 414 R HN 0.524 nan 8.270 nan 0.000 0.450 415 Y N 0.941 121.242 120.300 0.001 0.000 2.444 415 Y HA 0.134 4.701 4.550 0.028 0.000 0.252 415 Y C 0.953 176.853 175.900 -0.000 0.000 1.091 415 Y CA -0.039 58.042 58.100 -0.032 0.000 1.276 415 Y CB 0.093 38.545 38.460 -0.012 0.000 1.170 415 Y HN 0.727 nan 8.280 nan 0.000 0.517 416 D N 0.035 120.509 120.400 0.123 0.000 2.096 416 D HA -0.075 4.582 4.640 0.028 0.000 0.207 416 D C 0.154 176.485 176.300 0.052 0.000 0.976 416 D CA 1.147 55.204 54.000 0.094 0.000 0.875 416 D CB -0.232 40.607 40.800 0.066 0.000 1.009 416 D HN 0.056 nan 8.370 nan 0.000 0.449 417 D N -1.470 118.942 120.400 0.021 0.000 2.481 417 D HA 0.175 4.832 4.640 0.028 0.000 0.244 417 D C 0.409 176.705 176.300 -0.008 0.000 1.057 417 D CA -0.623 53.382 54.000 0.009 0.000 0.848 417 D CB 1.898 42.702 40.800 0.007 0.000 1.388 417 D HN 0.170 nan 8.370 nan 0.000 0.475 418 E N 0.801 120.997 120.200 -0.007 0.000 2.268 418 E HA -0.140 4.226 4.350 0.028 0.000 0.195 418 E C 1.001 177.600 176.600 -0.002 0.000 0.995 418 E CA 1.439 57.831 56.400 -0.012 0.000 0.836 418 E CB -0.205 29.497 29.700 0.002 0.000 0.763 418 E HN 0.199 nan 8.360 nan 0.000 0.491 419 S N -0.669 115.031 115.700 -0.000 0.000 2.631 419 S HA 0.081 4.568 4.470 0.028 0.000 0.217 419 S C 1.392 175.989 174.600 -0.006 0.000 0.958 419 S CA -0.258 57.943 58.200 0.001 0.000 0.920 419 S CB 0.018 63.219 63.200 0.001 0.000 0.776 419 S HN 0.201 nan 8.310 nan 0.000 0.517 420 Q N 0.113 119.905 119.800 -0.013 0.000 2.392 420 Q HA 0.213 4.570 4.340 0.028 0.000 0.203 420 Q C 0.560 176.534 176.000 -0.042 0.000 0.917 420 Q CA 0.032 55.816 55.803 -0.033 0.000 0.939 420 Q CB 0.097 28.809 28.738 -0.043 0.000 1.063 420 Q HN 0.593 nan 8.270 nan 0.000 0.516 429 A N -0.171 122.547 122.820 -0.170 0.000 2.449 429 A HA 0.803 5.140 4.320 0.028 0.000 0.302 429 A C -0.357 177.211 177.584 -0.025 0.000 1.048 429 A CA 0.421 52.407 52.037 -0.084 0.000 0.708 429 A CB 1.389 20.375 19.000 -0.024 0.000 1.274 429 A HN 1.277 nan 8.150 nan 0.000 0.410 430 S N 0.088 115.799 115.700 0.018 0.000 2.669 430 S HA 0.828 5.315 4.470 0.028 0.000 0.266 430 S C -1.077 173.644 174.600 0.202 0.000 1.149 430 S CA -0.199 58.019 58.200 0.030 0.000 0.842 430 S CB 0.540 63.602 63.200 -0.231 0.000 1.160 430 S HN 2.087 nan 8.310 nan 0.000 0.487 431 Y N -1.199 119.016 120.300 -0.141 0.000 2.689 431 Y HA 0.891 5.458 4.550 0.028 0.000 0.333 431 Y C -1.789 173.878 175.900 -0.388 0.000 1.190 431 Y CA -2.029 55.993 58.100 -0.129 0.000 1.063 431 Y CB 0.389 38.881 38.460 0.054 0.000 1.294 431 Y HN 0.632 nan 8.280 nan 0.000 0.466 432 F N 1.163 121.148 119.950 0.059 0.000 2.495 432 F HA 0.803 5.347 4.527 0.028 0.000 0.327 432 F C 0.162 175.973 175.800 0.018 0.000 1.103 432 F CA -0.977 56.991 58.000 -0.054 0.000 0.949 432 F CB 2.114 41.083 39.000 -0.051 0.000 1.142 432 F HN 0.811 nan 8.300 nan 0.000 0.457 433 A N 2.972 125.868 122.820 0.126 0.000 2.289 433 A HA 0.762 5.099 4.320 0.028 0.000 0.298 433 A C -0.570 177.109 177.584 0.158 0.000 1.208 433 A CA -0.476 51.646 52.037 0.142 0.000 0.845 433 A CB 0.410 19.457 19.000 0.080 0.000 1.125 433 A HN 0.818 nan 8.150 nan 0.000 0.517 434 V N -1.055 118.961 119.914 0.170 0.000 3.141 434 V HA 0.963 5.100 4.120 0.028 0.000 0.312 434 V C -0.034 176.163 176.094 0.172 0.000 1.157 434 V CA -0.599 61.782 62.300 0.134 0.000 1.041 434 V CB 1.558 33.446 31.823 0.107 0.000 1.071 434 V HN 1.606 nan 8.190 nan 0.000 0.441 435 A N 1.622 124.524 122.820 0.137 0.000 2.273 435 A HA 0.827 5.164 4.320 0.028 0.000 0.315 435 A C -0.638 176.956 177.584 0.018 0.000 1.256 435 A CA -0.585 51.525 52.037 0.123 0.000 0.851 435 A CB 0.994 20.169 19.000 0.292 0.000 1.172 435 A HN 1.214 nan 8.150 nan 0.000 0.508 436 V N 1.777 121.639 119.914 -0.087 0.000 2.483 436 V HA 0.816 4.953 4.120 0.028 0.000 0.295 436 V C 0.492 176.552 176.094 -0.056 0.000 1.035 436 V CA 0.109 62.372 62.300 -0.062 0.000 0.896 436 V CB 1.319 33.056 31.823 -0.144 0.000 0.986 436 V HN 1.257 nan 8.190 nan 0.000 0.447 437 A N 4.503 127.360 122.820 0.062 0.000 2.532 437 A HA 0.813 5.150 4.320 0.028 0.000 0.290 437 A C -0.512 177.188 177.584 0.194 0.000 1.143 437 A CA -1.048 51.039 52.037 0.083 0.000 0.728 437 A CB 1.338 20.369 19.000 0.051 0.000 1.317 437 A HN 0.776 nan 8.150 nan 0.000 0.414 438 R N 0.430 121.007 120.500 0.128 0.000 2.489 438 R HA 0.126 4.483 4.340 0.028 0.000 0.287 438 R C 0.869 177.180 176.300 0.018 0.000 1.053 438 R CA -0.046 56.088 56.100 0.057 0.000 1.036 438 R CB 0.539 30.843 30.300 0.007 0.000 0.966 438 R HN 0.777 nan 8.270 nan 0.000 0.432 439 K N 1.635 122.010 120.400 -0.042 0.000 2.059 439 K HA -0.222 4.115 4.320 0.028 0.000 0.212 439 K C 0.417 177.008 176.600 -0.015 0.000 1.050 439 K CA 1.811 58.082 56.287 -0.025 0.000 0.927 439 K CB -0.093 32.364 32.500 -0.072 0.000 0.714 439 K HN 0.475 nan 8.250 nan 0.000 0.447 440 D N 0.642 121.023 120.400 -0.031 0.000 2.558 440 D HA 0.200 4.857 4.640 0.028 0.000 0.221 440 D C -1.282 175.015 176.300 -0.005 0.000 1.143 440 D CA 0.069 54.059 54.000 -0.018 0.000 1.010 440 D CB -0.041 40.742 40.800 -0.028 0.000 1.068 440 D HN 0.204 nan 8.370 nan 0.000 0.511 441 S N 1.935 117.639 115.700 0.008 0.000 2.615 441 S HA 0.226 4.713 4.470 0.028 0.000 0.268 441 S C 0.071 174.686 174.600 0.025 0.000 1.146 441 S CA -0.690 57.519 58.200 0.015 0.000 0.818 441 S CB 0.667 63.878 63.200 0.017 0.000 1.111 441 S HN 0.175 nan 8.310 nan 0.000 0.465 442 N N 0.362 119.078 118.700 0.027 0.000 2.353 442 N HA 0.181 4.937 4.740 0.028 0.000 0.185 442 N C -0.208 175.329 175.510 0.046 0.000 1.098 442 N CA 0.207 53.277 53.050 0.033 0.000 0.872 442 N CB 0.159 38.662 38.487 0.027 0.000 0.970 442 N HN 0.372 nan 8.380 nan 0.000 0.467 443 V N 2.652 122.594 119.914 0.048 0.000 2.583 443 V HA -0.067 4.070 4.120 0.028 0.000 0.302 443 V C 0.145 176.294 176.094 0.092 0.000 1.033 443 V CA 0.184 62.522 62.300 0.063 0.000 1.194 443 V CB -0.877 30.978 31.823 0.054 0.000 0.879 443 V HN 0.527 nan 8.190 nan 0.000 0.482 444 N N 2.885 121.655 118.700 0.116 0.000 2.647 444 N HA 0.253 5.009 4.740 0.028 0.000 0.266 444 N C 0.238 175.890 175.510 0.237 0.000 1.373 444 N CA -1.040 52.112 53.050 0.171 0.000 0.807 444 N CB 0.746 39.317 38.487 0.140 0.000 1.513 444 N HN 0.515 nan 8.380 nan 0.000 0.505 445 W N 0.343 121.708 121.300 0.108 0.000 2.560 445 W HA -0.026 4.651 4.660 0.028 0.000 0.252 445 W C -0.388 176.215 176.519 0.140 0.000 1.242 445 W CA 0.918 58.348 57.345 0.141 0.000 1.242 445 W CB -0.005 29.528 29.460 0.121 0.000 1.136 445 W HN 0.570 nan 8.180 nan 0.000 0.625 446 N N 0.342 119.089 118.700 0.078 0.000 2.250 446 N HA -0.089 4.668 4.740 0.028 0.000 0.190 446 N C 0.843 176.337 175.510 -0.026 0.000 1.116 446 N CA 0.597 53.643 53.050 -0.007 0.000 0.881 446 N CB -0.326 38.202 38.487 0.068 0.000 1.006 446 N HN 0.271 nan 8.380 nan 0.000 0.491 447 N N 0.770 119.471 118.700 0.002 0.000 2.275 447 N HA 0.043 4.800 4.740 0.028 0.000 0.236 447 N C 0.833 176.344 175.510 0.001 0.000 1.154 447 N CA -0.215 52.830 53.050 -0.007 0.000 0.866 447 N CB -0.011 38.485 38.487 0.015 0.000 1.093 447 N HN -0.076 nan 8.380 nan 0.000 0.515 448 L N 0.733 121.962 121.223 0.009 0.000 2.217 448 L HA 0.113 4.469 4.340 0.028 0.000 0.211 448 L C 1.110 178.032 176.870 0.086 0.000 1.107 448 L CA 0.967 55.886 54.840 0.131 0.000 0.783 448 L CB -0.710 41.469 42.059 0.199 0.000 0.919 448 L HN 0.237 nan 8.230 nan 0.000 0.442 449 K N -0.508 119.739 120.400 -0.255 0.000 2.448 449 K HA 0.259 4.596 4.320 0.028 0.000 0.278 449 K C 1.130 177.551 176.600 -0.297 0.000 1.009 449 K CA 0.849 56.690 56.287 -0.744 0.000 0.995 449 K CB 0.080 32.013 32.500 -0.946 0.000 0.917 449 K HN 0.286 nan 8.250 nan 0.000 0.481 450 G N 2.472 111.140 108.800 -0.221 0.000 2.179 450 G HA2 -0.213 3.764 3.960 0.028 0.000 0.260 450 G HA3 -0.213 3.764 3.960 0.028 0.000 0.260 450 G C -0.173 174.770 174.900 0.072 0.000 0.977 450 G CA 0.218 45.290 45.100 -0.047 0.000 0.641 450 G HN 0.519 nan 8.290 nan 0.000 0.533 451 K N 0.196 120.704 120.400 0.180 0.000 2.177 451 K HA 0.548 4.885 4.320 0.028 0.000 0.238 451 K C 0.461 177.182 176.600 0.202 0.000 1.015 451 K CA -0.614 55.780 56.287 0.178 0.000 0.922 451 K CB 0.744 33.343 32.500 0.165 0.000 1.127 451 K HN 0.271 nan 8.250 nan 0.000 0.469 452 K N 1.104 121.540 120.400 0.061 0.000 2.227 452 K HA 0.210 4.547 4.320 0.028 0.000 0.280 452 K C -0.017 176.466 176.600 -0.195 0.000 1.041 452 K CA -0.317 55.962 56.287 -0.012 0.000 0.905 452 K CB 0.964 33.453 32.500 -0.017 0.000 1.068 452 K HN 0.642 nan 8.250 nan 0.000 0.470 453 S N 0.871 116.369 115.700 -0.338 0.000 2.621 453 S HA 0.584 5.071 4.470 0.028 0.000 0.302 453 S C -0.492 173.890 174.600 -0.364 0.000 1.093 453 S CA -0.882 56.954 58.200 -0.608 0.000 1.017 453 S CB 1.213 63.654 63.200 -1.265 0.000 1.077 453 S HN 0.597 nan 8.310 nan 0.000 0.517 454 c N 2.713 121.008 118.600 -0.508 0.000 2.381 454 c HA 0.608 5.195 4.570 0.028 0.000 0.328 454 c C -0.554 173.359 174.090 -0.296 0.000 1.190 454 c CA -0.583 55.568 56.329 -0.297 0.000 1.369 454 c CB -0.184 42.126 42.510 -0.332 0.000 2.029 454 c HN 0.914 nan 8.230 nan 0.000 0.448 455 H N 1.311 120.450 119.070 0.115 0.000 2.524 455 H HA 0.254 4.827 4.556 0.029 0.000 0.353 455 H C 1.041 176.423 175.328 0.090 0.000 1.136 455 H CA -0.006 56.173 56.048 0.218 0.000 1.193 455 H CB 1.995 31.975 29.762 0.364 0.000 1.558 455 H HN 0.710 nan 8.280 nan 0.000 0.515 456 T N 0.441 115.079 114.554 0.139 0.000 2.699 456 T HA 0.051 4.418 4.350 0.028 0.000 0.268 456 T C 0.816 175.420 174.700 -0.159 0.000 1.036 456 T CA 0.884 62.906 62.100 -0.130 0.000 1.147 456 T CB 0.116 68.805 68.868 -0.298 0.000 0.862 456 T HN 0.776 nan 8.240 nan 0.000 0.446 457 A N 0.016 122.848 122.820 0.020 0.000 2.592 457 A HA 0.504 4.841 4.320 0.028 0.000 0.300 457 A C -0.431 177.137 177.584 -0.026 0.000 0.994 457 A CA -0.622 51.436 52.037 0.034 0.000 0.707 457 A CB 0.335 19.369 19.000 0.057 0.000 1.273 457 A HN 1.259 nan 8.150 nan 0.000 0.413 458 V N 0.843 120.607 119.914 -0.250 0.000 2.673 458 V HA 0.574 4.711 4.120 0.028 0.000 0.303 458 V C 1.362 177.217 176.094 -0.398 0.000 1.046 458 V CA 1.163 63.027 62.300 -0.725 0.000 1.126 458 V CB 0.514 31.752 31.823 -0.975 0.000 0.934 458 V HN 2.942 nan 8.190 nan 0.000 0.487 459 G N 3.588 112.177 108.800 -0.350 0.000 2.217 459 G HA2 -0.230 3.747 3.960 0.028 0.000 0.246 459 G HA3 -0.230 3.747 3.960 0.028 0.000 0.246 459 G C 0.407 175.381 174.900 0.125 0.000 0.990 459 G CA 0.308 45.393 45.100 -0.025 0.000 0.627 459 G HN 0.918 nan 8.290 nan 0.000 0.522 460 R N 0.658 121.244 120.500 0.143 0.000 2.459 460 R HA 0.538 4.895 4.340 0.028 0.000 0.281 460 R C 1.711 178.171 176.300 0.266 0.000 1.050 460 R CA 0.161 56.358 56.100 0.162 0.000 1.055 460 R CB 0.616 30.953 30.300 0.060 0.000 1.045 460 R HN 0.164 nan 8.270 nan 0.000 0.495 461 T N 1.846 116.576 114.554 0.294 0.000 2.544 461 T HA -0.298 4.069 4.350 0.028 0.000 0.264 461 T C 1.822 176.690 174.700 0.279 0.000 1.096 461 T CA 2.166 64.465 62.100 0.331 0.000 1.181 461 T CB -0.223 68.757 68.868 0.187 0.000 0.864 461 T HN 0.771 nan 8.240 nan 0.000 0.415 462 A N 1.059 124.076 122.820 0.329 0.000 1.897 462 A HA 0.225 4.562 4.320 0.028 0.000 0.215 462 A C 2.587 180.357 177.584 0.310 0.000 1.181 462 A CA 1.688 53.921 52.037 0.326 0.000 0.620 462 A CB -1.179 18.128 19.000 0.512 0.000 0.821 462 A HN 0.551 nan 8.150 nan 0.000 0.443 463 G N -3.154 105.833 108.800 0.312 0.000 2.650 463 G HA2 -0.000 3.977 3.960 0.028 0.000 0.214 463 G HA3 -0.000 3.977 3.960 0.028 0.000 0.214 463 G C 1.102 176.297 174.900 0.490 0.000 1.136 463 G CA 0.958 46.282 45.100 0.374 0.000 0.789 463 G HN 0.647 nan 8.290 nan 0.000 0.536 464 W N -1.030 120.324 121.300 0.090 0.000 5.371 464 W HA 0.013 4.688 4.660 0.025 0.000 0.169 464 W C 1.657 178.105 176.519 -0.118 0.000 1.184 464 W CA 0.436 57.761 57.345 -0.032 0.000 1.946 464 W CB -0.179 29.240 29.460 -0.068 0.000 0.602 464 W HN -0.056 nan 8.180 nan 0.000 1.086 465 V N 2.864 122.861 119.914 0.138 0.000 2.252 465 V HA -0.353 3.784 4.120 0.028 0.000 0.249 465 V C 2.271 178.289 176.094 -0.127 0.000 1.056 465 V CA 2.119 64.415 62.300 -0.008 0.000 1.022 465 V CB -1.041 30.857 31.823 0.124 0.000 0.641 465 V HN 0.091 nan 8.190 nan 0.000 0.445 466 I N 0.614 121.176 120.570 -0.013 0.000 2.090 466 I HA -0.098 4.089 4.170 0.028 0.000 0.236 466 I C 0.450 176.479 176.117 -0.147 0.000 1.064 466 I CA 1.804 63.082 61.300 -0.036 0.000 1.324 466 I CB -2.920 35.101 38.000 0.036 0.000 1.044 466 I HN 0.337 nan 8.210 nan 0.000 0.399 467 P HA -0.181 nan 4.420 nan 0.000 0.214 467 P C 1.834 178.911 177.300 -0.371 0.000 1.163 467 P CA 1.790 64.693 63.100 -0.328 0.000 0.883 467 P CB -0.161 30.912 31.700 -1.044 0.000 0.788 468 M N -0.732 118.436 119.600 -0.720 0.000 2.229 468 M HA 0.026 4.522 4.480 0.028 0.000 0.264 468 M C 2.494 178.448 176.300 -0.578 0.000 1.063 468 M CA 1.658 56.361 55.300 -0.994 0.000 1.114 468 M CB -2.431 28.983 32.600 -1.978 0.000 1.387 468 M HN 0.016 nan 8.290 nan 0.000 0.420 469 G N -0.006 108.563 108.800 -0.385 0.000 2.422 469 G HA2 -0.118 3.859 3.960 0.028 0.000 0.218 469 G HA3 -0.118 3.859 3.960 0.028 0.000 0.218 469 G C 1.572 176.448 174.900 -0.040 0.000 1.140 469 G CA 0.314 45.318 45.100 -0.161 0.000 0.775 469 G HN 0.315 nan 8.290 nan 0.000 0.545 470 L N 0.572 121.768 121.223 -0.045 0.000 2.093 470 L HA 0.194 4.550 4.340 0.028 0.000 0.208 470 L C 2.689 179.609 176.870 0.082 0.000 1.085 470 L CA 1.080 55.959 54.840 0.064 0.000 0.755 470 L CB -0.367 41.791 42.059 0.164 0.000 0.904 470 L HN 0.217 nan 8.230 nan 0.000 0.435 471 I N -1.679 118.882 120.570 -0.015 0.000 2.286 471 I HA -0.280 3.907 4.170 0.028 0.000 0.245 471 I C 2.522 178.622 176.117 -0.028 0.000 1.104 471 I CA 1.049 62.271 61.300 -0.129 0.000 1.397 471 I CB -0.479 37.251 38.000 -0.449 0.000 1.072 471 I HN 0.401 nan 8.210 nan 0.000 0.417 472 H N 1.137 120.196 119.070 -0.018 0.000 2.353 472 H HA -0.197 4.374 4.556 0.026 0.000 0.300 472 H C 1.935 177.268 175.328 0.008 0.000 1.090 472 H CA 2.121 58.209 56.048 0.067 0.000 1.327 472 H CB 0.018 29.884 29.762 0.173 0.000 1.383 472 H HN 0.280 nan 8.280 nan 0.000 0.508 473 N N 0.691 119.340 118.700 -0.085 0.000 2.084 473 N HA -0.159 4.598 4.740 0.028 0.000 0.190 473 N C 2.353 177.795 175.510 -0.113 0.000 1.030 473 N CA 1.621 54.594 53.050 -0.128 0.000 0.849 473 N CB -0.300 38.177 38.487 -0.017 0.000 1.012 473 N HN 0.341 nan 8.380 nan 0.000 0.423 474 R N -1.000 119.472 120.500 -0.048 0.000 2.073 474 R HA 0.014 4.370 4.340 0.028 0.000 0.229 474 R C 1.381 177.653 176.300 -0.047 0.000 1.120 474 R CA 1.686 57.772 56.100 -0.022 0.000 0.967 474 R CB -0.298 30.023 30.300 0.035 0.000 0.862 474 R HN 0.212 nan 8.270 nan 0.000 0.436 475 T N -1.335 113.180 114.554 -0.065 0.000 2.901 475 T HA 0.157 4.524 4.350 0.028 0.000 0.252 475 T C 1.202 175.843 174.700 -0.098 0.000 1.035 475 T CA 1.120 63.186 62.100 -0.057 0.000 1.142 475 T CB 0.145 68.996 68.868 -0.029 0.000 0.869 475 T HN 0.578 nan 8.240 nan 0.000 0.442 476 G N 1.046 109.734 108.800 -0.188 0.000 2.194 476 G HA2 -0.227 3.750 3.960 0.028 0.000 0.236 476 G HA3 -0.227 3.750 3.960 0.028 0.000 0.236 476 G C 0.430 175.246 174.900 -0.139 0.000 0.987 476 G CA 0.391 45.344 45.100 -0.245 0.000 0.635 476 G HN 0.702 nan 8.290 nan 0.000 0.520 477 T N -1.110 113.393 114.554 -0.084 0.000 2.868 477 T HA 0.456 4.823 4.350 0.028 0.000 0.292 477 T C 1.248 175.838 174.700 -0.183 0.000 1.028 477 T CA 0.701 62.739 62.100 -0.104 0.000 1.059 477 T CB 1.140 69.943 68.868 -0.107 0.000 0.991 477 T HN 0.538 nan 8.240 nan 0.000 0.531 478 c N 2.612 120.968 118.600 -0.406 0.000 3.757 478 c HA 0.371 4.958 4.570 0.028 0.000 0.358 478 c C 1.177 174.680 174.090 -0.978 0.000 1.484 478 c CA -0.654 55.217 56.329 -0.763 0.000 1.862 478 c CB -1.094 41.249 42.510 -0.278 0.000 2.654 478 c HN 0.945 nan 8.230 nan 0.000 0.699 479 N N 1.052 119.416 118.700 -0.559 0.000 2.895 479 N HA 0.074 4.831 4.740 0.028 0.000 0.277 479 N C 0.344 175.719 175.510 -0.225 0.000 1.185 479 N CA -0.070 52.806 53.050 -0.290 0.000 1.106 479 N CB -0.001 38.412 38.487 -0.124 0.000 1.422 479 N HN 0.301 nan 8.380 nan 0.000 0.521 480 F N 0.548 120.553 119.950 0.091 0.000 2.325 480 F HA -0.018 4.528 4.527 0.031 0.000 0.299 480 F C 2.013 177.926 175.800 0.188 0.000 1.090 480 F CA 0.220 58.275 58.000 0.092 0.000 1.392 480 F CB -0.287 38.778 39.000 0.108 0.000 1.053 480 F HN 0.366 nan 8.300 nan 0.000 0.521 481 D N 0.120 120.718 120.400 0.330 0.000 2.384 481 D HA -0.122 4.535 4.640 0.028 0.000 0.222 481 D C 1.296 177.725 176.300 0.215 0.000 0.976 481 D CA 0.975 55.142 54.000 0.278 0.000 0.915 481 D CB -0.061 40.855 40.800 0.194 0.000 0.896 481 D HN 0.357 nan 8.370 nan 0.000 0.523 482 E N -1.966 118.337 120.200 0.171 0.000 2.601 482 E HA 0.023 4.390 4.350 0.028 0.000 0.219 482 E C 0.433 177.079 176.600 0.078 0.000 0.964 482 E CA -0.275 56.190 56.400 0.108 0.000 1.050 482 E CB 0.358 30.092 29.700 0.055 0.000 1.068 482 E HN 0.335 nan 8.360 nan 0.000 0.496 483 Y N 0.087 120.366 120.300 -0.035 0.000 2.269 483 Y HA 0.074 4.640 4.550 0.027 0.000 0.294 483 Y C 0.146 175.902 175.900 -0.240 0.000 1.120 483 Y CA 0.794 58.769 58.100 -0.207 0.000 1.159 483 Y CB 0.438 38.681 38.460 -0.361 0.000 1.024 483 Y HN -0.187 nan 8.280 nan 0.000 0.532 484 F N 0.164 120.276 119.950 0.270 0.000 2.399 484 F HA 0.221 4.766 4.527 0.029 0.000 0.334 484 F C 1.740 177.609 175.800 0.115 0.000 1.097 484 F CA -0.451 57.661 58.000 0.186 0.000 1.076 484 F CB 1.186 40.363 39.000 0.295 0.000 1.162 484 F HN -0.038 nan 8.300 nan 0.000 0.495 485 S N 0.549 116.405 115.700 0.260 0.000 2.365 485 S HA -0.129 4.358 4.470 0.028 0.000 0.225 485 S C 0.205 174.912 174.600 0.178 0.000 1.039 485 S CA 1.560 59.853 58.200 0.155 0.000 1.033 485 S CB -0.520 62.746 63.200 0.110 0.000 0.887 485 S HN 0.780 nan 8.310 nan 0.000 0.447 486 E N -0.955 119.374 120.200 0.216 0.000 2.427 486 E HA 0.574 4.941 4.350 0.028 0.000 0.279 486 E C -0.443 176.269 176.600 0.187 0.000 1.120 486 E CA -0.589 55.930 56.400 0.197 0.000 0.869 486 E CB 0.797 30.577 29.700 0.133 0.000 1.393 486 E HN 0.616 nan 8.360 nan 0.000 0.443 487 G N -1.021 107.885 108.800 0.176 0.000 2.340 487 G HA2 0.417 4.394 3.960 0.028 0.000 0.299 487 G HA3 0.417 4.394 3.960 0.028 0.000 0.299 487 G C -1.739 173.270 174.900 0.182 0.000 1.291 487 G CA -0.088 45.095 45.100 0.139 0.000 0.841 487 G HN 0.768 nan 8.290 nan 0.000 0.500 488 c N 0.585 119.300 118.600 0.192 0.000 2.322 488 c HA 0.872 5.459 4.570 0.028 0.000 0.324 488 c C 0.353 174.624 174.090 0.301 0.000 1.249 488 c CA 0.468 56.934 56.329 0.228 0.000 1.453 488 c CB -0.254 42.413 42.510 0.263 0.000 2.145 488 c HN 1.712 nan 8.230 nan 0.000 0.466 489 A N 7.835 130.798 122.820 0.240 0.000 2.815 489 A HA 0.643 4.979 4.320 0.028 0.000 0.318 489 A C -2.820 174.802 177.584 0.063 0.000 1.186 489 A CA -1.044 51.099 52.037 0.177 0.000 0.754 489 A CB 0.322 19.327 19.000 0.010 0.000 1.151 489 A HN 0.693 nan 8.150 nan 0.000 0.452 490 P HA 0.193 nan 4.420 nan 0.000 0.263 490 P C 1.262 178.576 177.300 0.024 0.000 1.168 490 P CA 2.486 65.660 63.100 0.123 0.000 0.759 490 P CB 0.668 32.553 31.700 0.310 0.000 0.782 491 G N 1.178 109.968 108.800 -0.017 0.000 2.213 491 G HA2 -0.214 3.763 3.960 0.028 0.000 0.226 491 G HA3 -0.214 3.763 3.960 0.028 0.000 0.226 491 G C 0.447 175.277 174.900 -0.115 0.000 0.992 491 G CA -0.003 45.052 45.100 -0.075 0.000 0.632 491 G HN 0.577 nan 8.290 nan 0.000 0.511 492 S N 1.835 117.468 115.700 -0.110 0.000 2.624 492 S HA 0.544 5.030 4.470 0.028 0.000 0.263 492 S C -2.092 172.482 174.600 -0.043 0.000 1.287 492 S CA -0.714 57.425 58.200 -0.103 0.000 0.990 492 S CB 1.047 64.204 63.200 -0.072 0.000 0.950 492 S HN 0.214 nan 8.310 nan 0.000 0.561 493 P HA 0.064 nan 4.420 nan 0.000 0.265 493 P C -1.630 175.674 177.300 0.007 0.000 1.193 493 P CA -0.987 62.110 63.100 -0.006 0.000 0.765 493 P CB 0.116 31.820 31.700 0.007 0.000 0.823 494 P HA -0.258 nan 4.420 nan 0.000 0.216 494 P C 0.465 177.778 177.300 0.022 0.000 1.154 494 P CA 1.855 64.962 63.100 0.010 0.000 0.865 494 P CB 0.024 31.726 31.700 0.003 0.000 0.789 495 N N -0.278 118.436 118.700 0.023 0.000 2.336 495 N HA 0.005 4.762 4.740 0.028 0.000 0.189 495 N C 0.811 176.346 175.510 0.042 0.000 1.113 495 N CA 0.213 53.282 53.050 0.030 0.000 0.858 495 N CB -0.179 38.323 38.487 0.025 0.000 0.970 495 N HN 0.302 nan 8.380 nan 0.000 0.471 496 S N 0.283 116.011 115.700 0.047 0.000 2.600 496 S HA 0.223 4.710 4.470 0.028 0.000 0.265 496 S C 1.266 175.917 174.600 0.086 0.000 1.325 496 S CA -0.510 57.730 58.200 0.066 0.000 1.002 496 S CB 1.536 64.777 63.200 0.068 0.000 0.921 496 S HN 0.103 nan 8.310 nan 0.000 0.554 497 R N 0.258 120.823 120.500 0.109 0.000 2.189 497 R HA 0.148 4.504 4.340 0.028 0.000 0.218 497 R C 1.355 177.753 176.300 0.163 0.000 1.074 497 R CA 0.660 56.837 56.100 0.129 0.000 0.991 497 R CB -0.575 29.809 30.300 0.139 0.000 0.883 497 R HN 0.614 nan 8.270 nan 0.000 0.457 498 L N -0.287 121.044 121.223 0.180 0.000 2.650 498 L HA -0.033 4.324 4.340 0.028 0.000 0.235 498 L C 1.158 178.121 176.870 0.156 0.000 1.149 498 L CA 0.119 55.086 54.840 0.211 0.000 0.887 498 L CB 0.183 42.381 42.059 0.232 0.000 1.021 498 L HN 0.268 nan 8.230 nan 0.000 0.441 499 c N -1.617 117.057 118.600 0.123 0.000 3.403 499 c HA 0.052 4.639 4.570 0.028 0.000 0.317 499 c C 2.390 176.541 174.090 0.102 0.000 1.346 499 c CA -0.374 56.015 56.329 0.101 0.000 1.743 499 c CB 0.237 42.787 42.510 0.066 0.000 2.308 499 c HN 0.495 nan 8.230 nan 0.000 0.675 500 Q N 0.760 120.624 119.800 0.106 0.000 2.234 500 Q HA -0.106 4.251 4.340 0.028 0.000 0.206 500 Q C 1.619 177.683 176.000 0.106 0.000 0.980 500 Q CA 1.277 57.137 55.803 0.095 0.000 0.869 500 Q CB -0.011 28.784 28.738 0.094 0.000 0.912 500 Q HN 0.675 nan 8.270 nan 0.000 0.436 501 L N -0.703 120.602 121.223 0.136 0.000 2.585 501 L HA 0.088 4.445 4.340 0.028 0.000 0.226 501 L C 0.836 177.872 176.870 0.277 0.000 1.113 501 L CA -0.556 54.389 54.840 0.175 0.000 0.876 501 L CB 0.225 42.366 42.059 0.138 0.000 1.072 501 L HN 0.159 nan 8.230 nan 0.000 0.468 502 c N 0.822 119.548 118.600 0.211 0.000 2.727 502 c HA 0.024 4.611 4.570 0.028 0.000 0.401 502 c C 1.700 175.771 174.090 -0.032 0.000 1.294 502 c CA -0.260 56.164 56.329 0.158 0.000 2.134 502 c CB 0.771 43.346 42.510 0.108 0.000 2.724 502 c HN 0.461 nan 8.230 nan 0.000 0.677 503 Q N 0.602 120.246 119.800 -0.260 0.000 2.214 503 Q HA 0.240 4.597 4.340 0.028 0.000 0.229 503 Q C 1.030 176.927 176.000 -0.172 0.000 0.835 503 Q CA 0.820 56.460 55.803 -0.271 0.000 0.953 503 Q CB 0.348 28.779 28.738 -0.512 0.000 1.131 503 Q HN 1.178 nan 8.270 nan 0.000 0.501 504 G N 1.628 110.351 108.800 -0.129 0.000 2.698 504 G HA2 -0.329 3.648 3.960 0.028 0.000 0.233 504 G HA3 -0.329 3.648 3.960 0.028 0.000 0.233 504 G C 0.616 175.466 174.900 -0.083 0.000 1.352 504 G CA 0.417 45.472 45.100 -0.074 0.000 0.879 504 G HN 0.365 nan 8.290 nan 0.000 0.567 505 S N -0.840 114.826 115.700 -0.056 0.000 2.527 505 S HA 0.384 4.871 4.470 0.028 0.000 0.222 505 S C 2.362 176.921 174.600 -0.069 0.000 0.985 505 S CA 1.378 59.539 58.200 -0.065 0.000 0.921 505 S CB 0.236 63.382 63.200 -0.089 0.000 0.772 505 S HN 2.887 nan 8.310 nan 0.000 0.529 506 G N 0.152 108.913 108.800 -0.065 0.000 2.159 506 G HA2 -0.073 3.904 3.960 0.028 0.000 0.256 506 G HA3 -0.073 3.904 3.960 0.028 0.000 0.256 506 G C 0.418 175.292 174.900 -0.043 0.000 0.977 506 G CA 0.129 45.197 45.100 -0.053 0.000 0.652 506 G HN 1.100 nan 8.290 nan 0.000 0.531 507 G N -1.052 107.718 108.800 -0.049 0.000 3.211 507 G HA2 0.766 4.743 3.960 0.028 0.000 0.167 507 G HA3 0.766 4.743 3.960 0.028 0.000 0.167 507 G C -0.946 173.932 174.900 -0.038 0.000 1.212 507 G CA -0.232 44.841 45.100 -0.046 0.000 0.928 507 G HN 1.024 nan 8.290 nan 0.000 0.607 508 I N 1.556 122.103 120.570 -0.037 0.000 2.610 508 I HA 0.455 4.642 4.170 0.028 0.000 0.289 508 I C -1.971 174.130 176.117 -0.027 0.000 1.163 508 I CA -1.952 59.332 61.300 -0.027 0.000 1.044 508 I CB 1.857 39.845 38.000 -0.021 0.000 1.251 508 I HN 0.467 nan 8.210 nan 0.000 0.424 509 P HA 0.379 nan 4.420 nan 0.000 0.271 509 P C -2.507 174.781 177.300 -0.019 0.000 1.233 509 P CA -0.932 62.159 63.100 -0.015 0.000 0.789 509 P CB 0.129 31.824 31.700 -0.009 0.000 0.951 510 P HA -0.152 nan 4.420 nan 0.000 0.215 510 P C -0.022 177.268 177.300 -0.018 0.000 1.157 510 P CA 1.364 64.451 63.100 -0.022 0.000 0.874 510 P CB -0.133 31.557 31.700 -0.017 0.000 0.790 511 E N -2.191 118.005 120.200 -0.007 0.000 2.513 511 E HA -0.234 4.133 4.350 0.028 0.000 0.257 511 E C 0.076 176.672 176.600 -0.007 0.000 1.098 511 E CA 0.147 56.548 56.400 0.002 0.000 0.752 511 E CB -1.572 28.148 29.700 0.035 0.000 1.324 511 E HN 0.364 nan 8.360 nan 0.000 0.403 512 K N -0.086 120.307 120.400 -0.012 0.000 2.401 512 K HA 0.117 4.454 4.320 0.028 0.000 0.278 512 K C 0.728 177.328 176.600 0.000 0.000 1.018 512 K CA 0.611 56.890 56.287 -0.012 0.000 0.981 512 K CB 0.817 33.312 32.500 -0.009 0.000 0.933 512 K HN 0.443 nan 8.250 nan 0.000 0.477 513 c N 2.501 121.109 118.600 0.014 0.000 4.473 513 c HA -0.177 4.410 4.570 0.028 0.000 0.272 513 c C 0.544 174.639 174.090 0.010 0.000 1.434 513 c CA 0.520 56.868 56.329 0.033 0.000 1.761 513 c CB -2.313 40.215 42.510 0.030 0.000 1.564 513 c HN 0.689 nan 8.230 nan 0.000 0.725 514 V N 1.728 121.629 119.914 -0.021 0.000 2.740 514 V HA 0.490 4.627 4.120 0.028 0.000 0.303 514 V C 1.048 177.067 176.094 -0.125 0.000 1.054 514 V CA 0.899 63.154 62.300 -0.075 0.000 1.106 514 V CB 1.575 33.341 31.823 -0.095 0.000 0.957 514 V HN 1.046 nan 8.190 nan 0.000 0.486 515 A N 5.824 128.545 122.820 -0.165 0.000 3.056 515 A HA 0.649 4.986 4.320 0.028 0.000 0.274 515 A C 0.372 177.486 177.584 -0.783 0.000 1.661 515 A CA 0.474 52.384 52.037 -0.212 0.000 1.363 515 A CB -0.785 18.211 19.000 -0.006 0.000 1.139 515 A HN 1.491 nan 8.150 nan 0.000 0.598 516 S N -1.107 113.789 115.700 -1.339 0.000 2.636 516 S HA 0.391 4.878 4.470 0.028 0.000 0.268 516 S C 0.754 174.668 174.600 -1.144 0.000 1.159 516 S CA 0.193 57.564 58.200 -1.383 0.000 0.815 516 S CB 0.455 63.209 63.200 -0.744 0.000 1.130 516 S HN 1.161 nan 8.310 nan 0.000 0.471 517 S N -0.268 115.134 115.700 -0.496 0.000 2.500 517 S HA -0.123 4.363 4.470 0.028 0.000 0.239 517 S C 1.219 175.886 174.600 0.112 0.000 0.989 517 S CA 1.158 59.376 58.200 0.029 0.000 0.951 517 S CB -1.232 62.058 63.200 0.151 0.000 0.759 517 S HN 0.783 nan 8.310 nan 0.000 0.523 518 H N 0.610 119.597 119.070 -0.138 0.000 2.457 518 H HA 0.095 4.668 4.556 0.028 0.000 0.294 518 H C 0.860 176.144 175.328 -0.074 0.000 1.064 518 H CA 0.891 56.886 56.048 -0.089 0.000 1.330 518 H CB 0.053 29.753 29.762 -0.103 0.000 1.395 518 H HN 0.468 nan 8.280 nan 0.000 0.541 519 E N 1.655 121.880 120.200 0.042 0.000 2.223 519 E HA 0.012 4.379 4.350 0.028 0.000 0.282 519 E C 0.963 177.599 176.600 0.059 0.000 1.046 519 E CA -0.256 56.162 56.400 0.030 0.000 0.857 519 E CB 1.199 30.933 29.700 0.057 0.000 1.055 519 E HN -0.007 nan 8.360 nan 0.000 0.409 520 K N 3.459 123.816 120.400 -0.071 0.000 2.160 520 K HA -0.177 4.160 4.320 0.028 0.000 0.206 520 K C 0.282 176.891 176.600 0.014 0.000 1.047 520 K CA 1.530 57.745 56.287 -0.121 0.000 0.930 520 K CB -0.097 32.185 32.500 -0.364 0.000 0.720 520 K HN 0.555 nan 8.250 nan 0.000 0.450 521 Y N -0.834 119.481 120.300 0.024 0.000 2.625 521 Y HA 0.226 4.793 4.550 0.028 0.000 0.285 521 Y C -0.264 175.680 175.900 0.073 0.000 1.168 521 Y CA -1.560 56.536 58.100 -0.007 0.000 1.250 521 Y CB -0.723 37.722 38.460 -0.025 0.000 1.130 521 Y HN -0.069 nan 8.280 nan 0.000 0.526 522 F N 0.878 120.894 119.950 0.109 0.000 2.375 522 F HA 0.592 5.136 4.527 0.027 0.000 0.333 522 F C 0.923 176.749 175.800 0.043 0.000 1.104 522 F CA 0.603 58.641 58.000 0.063 0.000 1.149 522 F CB 0.559 39.581 39.000 0.037 0.000 1.190 522 F HN 0.294 nan 8.300 nan 0.000 0.533 523 G N 4.223 112.455 108.800 -0.946 0.000 2.796 523 G HA2 -0.326 3.651 3.960 0.028 0.000 0.571 523 G HA3 -0.326 3.651 3.960 0.028 0.000 0.571 523 G C -0.273 174.433 174.900 -0.323 0.000 1.370 523 G CA -0.098 44.553 45.100 -0.748 0.000 0.856 523 G HN 0.783 nan 8.290 nan 0.000 0.538 524 Y N 0.082 120.294 120.300 -0.147 0.000 2.128 524 Y HA -0.100 4.468 4.550 0.028 0.000 0.284 524 Y C 3.451 179.306 175.900 -0.075 0.000 1.154 524 Y CA 2.609 60.653 58.100 -0.094 0.000 1.149 524 Y CB -0.898 37.496 38.460 -0.110 0.000 0.976 524 Y HN 0.586 nan 8.280 nan 0.000 0.505 525 T N -0.736 113.903 114.554 0.142 0.000 2.904 525 T HA -0.063 4.304 4.350 0.028 0.000 0.267 525 T C 2.223 176.961 174.700 0.063 0.000 1.059 525 T CA 1.126 63.309 62.100 0.139 0.000 1.137 525 T CB -0.774 68.216 68.868 0.204 0.000 0.879 525 T HN 0.578 nan 8.240 nan 0.000 0.467 526 G N 1.128 109.951 108.800 0.038 0.000 2.418 526 G HA2 -0.048 3.929 3.960 0.028 0.000 0.217 526 G HA3 -0.048 3.929 3.960 0.028 0.000 0.217 526 G C 1.765 176.623 174.900 -0.071 0.000 1.158 526 G CA 0.817 45.935 45.100 0.029 0.000 0.771 526 G HN 0.556 nan 8.290 nan 0.000 0.545 527 A N 0.085 122.853 122.820 -0.087 0.000 2.015 527 A HA 0.178 4.515 4.320 0.028 0.000 0.219 527 A C 2.277 179.714 177.584 -0.245 0.000 1.163 527 A CA 1.414 53.356 52.037 -0.158 0.000 0.646 527 A CB -0.264 18.685 19.000 -0.085 0.000 0.806 527 A HN 0.397 nan 8.150 nan 0.000 0.448 528 L N -0.144 120.961 121.223 -0.196 0.000 2.072 528 L HA -0.033 4.324 4.340 0.028 0.000 0.205 528 L C 2.379 179.066 176.870 -0.305 0.000 1.079 528 L CA 2.198 56.911 54.840 -0.212 0.000 0.752 528 L CB -0.625 41.383 42.059 -0.084 0.000 0.906 528 L HN 0.459 nan 8.230 nan 0.000 0.436 529 R N -1.026 119.117 120.500 -0.595 0.000 2.083 529 R HA -0.242 4.115 4.340 0.028 0.000 0.237 529 R C 2.610 178.514 176.300 -0.660 0.000 1.137 529 R CA 1.952 57.438 56.100 -1.024 0.000 0.951 529 R CB -1.064 28.380 30.300 -1.426 0.000 0.851 529 R HN 0.653 nan 8.270 nan 0.000 0.434 530 c N 0.713 118.776 118.600 -0.896 0.000 2.403 530 c HA -0.110 4.477 4.570 0.028 0.000 0.277 530 c C 2.543 176.292 174.090 -0.569 0.000 1.248 530 c CA 0.913 56.484 56.329 -1.264 0.000 1.762 530 c CB -1.175 40.569 42.510 -1.275 0.000 2.014 530 c HN 0.664 nan 8.230 nan 0.000 0.486 531 L N 0.846 121.845 121.223 -0.374 0.000 2.056 531 L HA 0.026 4.383 4.340 0.028 0.000 0.207 531 L C 2.525 179.363 176.870 -0.053 0.000 1.078 531 L CA 2.080 56.806 54.840 -0.191 0.000 0.749 531 L CB -0.791 41.180 42.059 -0.146 0.000 0.901 531 L HN 0.258 nan 8.230 nan 0.000 0.433 532 V N -0.255 119.662 119.914 0.005 0.000 2.427 532 V HA -0.216 3.920 4.120 0.028 0.000 0.248 532 V C 2.418 178.545 176.094 0.055 0.000 1.051 532 V CA 2.029 64.412 62.300 0.138 0.000 1.048 532 V CB -0.565 31.443 31.823 0.308 0.000 0.666 532 V HN 0.505 nan 8.190 nan 0.000 0.456 533 E N -0.537 119.642 120.200 -0.036 0.000 2.190 533 E HA -0.006 4.361 4.350 0.028 0.000 0.191 533 E C 1.593 178.187 176.600 -0.009 0.000 0.978 533 E CA 0.643 57.046 56.400 0.005 0.000 0.839 533 E CB 0.178 29.907 29.700 0.049 0.000 0.787 533 E HN 0.507 nan 8.360 nan 0.000 0.473 534 K N -0.766 119.581 120.400 -0.089 0.000 2.603 534 K HA 0.163 4.500 4.320 0.028 0.000 0.216 534 K C 0.367 176.921 176.600 -0.077 0.000 1.562 534 K CA -0.004 56.251 56.287 -0.053 0.000 1.012 534 K CB 1.880 34.378 32.500 -0.003 0.000 1.280 534 K HN -0.017 nan 8.250 nan 0.000 0.620 535 G N 0.310 109.030 108.800 -0.133 0.000 2.552 535 G HA2 0.205 4.182 3.960 0.028 0.000 0.318 535 G HA3 0.205 4.182 3.960 0.028 0.000 0.318 535 G C -0.381 174.459 174.900 -0.099 0.000 1.240 535 G CA -0.293 44.727 45.100 -0.134 0.000 1.002 535 G HN -0.132 nan 8.290 nan 0.000 0.493 536 D N -1.732 118.600 120.400 -0.113 0.000 2.423 536 D HA 0.173 4.830 4.640 0.028 0.000 0.212 536 D C 0.204 176.433 176.300 -0.118 0.000 1.060 536 D CA 0.439 54.394 54.000 -0.075 0.000 0.872 536 D CB 1.407 42.185 40.800 -0.036 0.000 1.012 536 D HN 0.164 nan 8.370 nan 0.000 0.503 537 V N -0.039 119.727 119.914 -0.247 0.000 2.969 537 V HA 0.708 4.845 4.120 0.028 0.000 0.304 537 V C -1.841 173.882 176.094 -0.618 0.000 1.192 537 V CA -0.810 61.258 62.300 -0.387 0.000 0.962 537 V CB 1.972 33.534 31.823 -0.435 0.000 1.045 537 V HN 0.044 nan 8.190 nan 0.000 0.428 538 A N 5.491 127.956 122.820 -0.591 0.000 2.355 538 A HA 0.907 5.244 4.320 0.028 0.000 0.317 538 A C -1.424 175.812 177.584 -0.580 0.000 1.094 538 A CA -0.369 51.337 52.037 -0.551 0.000 0.764 538 A CB 1.132 19.941 19.000 -0.319 0.000 1.230 538 A HN 0.746 nan 8.150 nan 0.000 0.448 539 F N 3.531 123.410 119.950 -0.119 0.000 2.308 539 F HA 0.521 5.066 4.527 0.029 0.000 0.370 539 F C 0.598 176.440 175.800 0.070 0.000 1.100 539 F CA -0.526 57.471 58.000 -0.005 0.000 1.108 539 F CB 0.594 39.600 39.000 0.010 0.000 1.293 539 F HN 0.604 nan 8.300 nan 0.000 0.478 540 I N -0.474 120.234 120.570 0.229 0.000 3.767 540 I HA 0.595 4.782 4.170 0.028 0.000 0.276 540 I C -0.977 175.282 176.117 0.237 0.000 1.128 540 I CA -1.362 60.105 61.300 0.279 0.000 1.212 540 I CB 1.607 39.685 38.000 0.129 0.000 1.369 540 I HN 0.368 nan 8.210 nan 0.000 0.459 541 Q N -0.041 119.783 119.800 0.041 0.000 2.240 541 Q HA 0.305 4.662 4.340 0.028 0.000 0.260 541 Q C 0.524 176.417 176.000 -0.179 0.000 1.018 541 Q CA -0.305 55.455 55.803 -0.072 0.000 0.898 541 Q CB 1.597 30.052 28.738 -0.472 0.000 1.301 541 Q HN 0.821 nan 8.270 nan 0.000 0.469 542 H N -0.383 118.568 119.070 -0.197 0.000 2.460 542 H HA -0.111 4.461 4.556 0.028 0.000 0.297 542 H C 1.345 176.418 175.328 -0.425 0.000 1.103 542 H CA 1.931 57.725 56.048 -0.424 0.000 1.292 542 H CB 0.020 29.221 29.762 -0.935 0.000 1.376 542 H HN 0.643 nan 8.280 nan 0.000 0.531 543 S N -1.120 113.956 115.700 -1.041 0.000 2.517 543 S HA 0.005 4.492 4.470 0.028 0.000 0.214 543 S C 1.701 176.058 174.600 -0.405 0.000 0.991 543 S CA 0.225 58.002 58.200 -0.704 0.000 0.906 543 S CB -0.266 62.443 63.200 -0.818 0.000 0.789 543 S HN 0.456 nan 8.310 nan 0.000 0.513 544 T N 3.055 117.384 114.554 -0.375 0.000 2.653 544 T HA -0.122 4.245 4.350 0.028 0.000 0.268 544 T C 1.820 176.420 174.700 -0.167 0.000 1.035 544 T CA 1.881 63.839 62.100 -0.237 0.000 1.154 544 T CB -0.713 68.049 68.868 -0.177 0.000 0.862 544 T HN 0.319 nan 8.240 nan 0.000 0.441 545 V N 1.314 121.121 119.914 -0.177 0.000 2.343 545 V HA -0.135 4.002 4.120 0.028 0.000 0.247 545 V C 2.721 178.779 176.094 -0.061 0.000 1.051 545 V CA 1.508 63.718 62.300 -0.149 0.000 1.036 545 V CB -0.550 31.200 31.823 -0.122 0.000 0.654 545 V HN 0.405 nan 8.190 nan 0.000 0.451 546 E N 0.508 120.667 120.200 -0.067 0.000 2.033 546 E HA -0.260 4.106 4.350 0.028 0.000 0.199 546 E C 2.254 178.818 176.600 -0.059 0.000 1.011 546 E CA 1.858 58.232 56.400 -0.044 0.000 0.815 546 E CB -0.236 29.429 29.700 -0.059 0.000 0.755 546 E HN 0.711 nan 8.360 nan 0.000 0.451 547 E N -0.062 120.080 120.200 -0.097 0.000 2.209 547 E HA -0.186 4.181 4.350 0.028 0.000 0.196 547 E C 1.107 177.673 176.600 -0.057 0.000 0.993 547 E CA 1.094 57.443 56.400 -0.084 0.000 0.819 547 E CB -0.205 29.427 29.700 -0.113 0.000 0.745 547 E HN 0.240 nan 8.360 nan 0.000 0.477 548 N N -0.079 118.591 118.700 -0.049 0.000 2.214 548 N HA 0.007 4.764 4.740 0.028 0.000 0.214 548 N C -0.386 175.078 175.510 -0.076 0.000 1.132 548 N CA 0.192 53.204 53.050 -0.063 0.000 0.856 548 N CB 0.992 39.473 38.487 -0.010 0.000 1.020 548 N HN 0.081 nan 8.380 nan 0.000 0.509 549 T N -4.538 109.996 114.554 -0.034 0.000 2.841 549 T HA 0.613 4.980 4.350 0.028 0.000 0.276 549 T C 0.999 175.684 174.700 -0.025 0.000 1.003 549 T CA -0.335 61.759 62.100 -0.010 0.000 0.995 549 T CB 1.245 70.143 68.868 0.050 0.000 1.260 549 T HN 0.017 nan 8.240 nan 0.000 0.581 550 G N -0.468 108.323 108.800 -0.016 0.000 2.249 550 G HA2 0.164 4.141 3.960 0.028 0.000 0.273 550 G HA3 0.164 4.141 3.960 0.028 0.000 0.273 550 G C 1.238 176.118 174.900 -0.035 0.000 1.036 550 G CA 0.668 45.756 45.100 -0.020 0.000 0.824 550 G HN 2.344 nan 8.290 nan 0.000 0.504 551 G N -0.821 107.949 108.800 -0.051 0.000 2.186 551 G HA2 -0.399 3.577 3.960 0.028 0.000 0.266 551 G HA3 -0.399 3.577 3.960 0.028 0.000 0.266 551 G C 1.224 176.083 174.900 -0.068 0.000 0.982 551 G CA 1.582 46.644 45.100 -0.064 0.000 0.670 551 G HN 0.901 nan 8.290 nan 0.000 0.533 552 K N -0.428 119.934 120.400 -0.064 0.000 2.362 552 K HA -0.052 4.285 4.320 0.028 0.000 0.200 552 K C 0.881 177.437 176.600 -0.073 0.000 1.046 552 K CA 0.748 57.001 56.287 -0.058 0.000 0.952 552 K CB 0.029 32.500 32.500 -0.048 0.000 0.753 552 K HN 0.363 nan 8.250 nan 0.000 0.466 553 N N 1.195 119.825 118.700 -0.117 0.000 2.479 553 N HA 0.082 4.839 4.740 0.028 0.000 0.261 553 N C -0.729 174.666 175.510 -0.191 0.000 0.979 553 N CA -0.140 52.817 53.050 -0.154 0.000 0.930 553 N CB 1.118 39.460 38.487 -0.242 0.000 1.172 553 N HN -0.127 nan 8.380 nan 0.000 0.499 554 K N 1.468 121.791 120.400 -0.128 0.000 2.520 554 K HA 0.238 4.575 4.320 0.028 0.000 0.205 554 K C 0.226 176.752 176.600 -0.123 0.000 1.035 554 K CA -0.275 55.944 56.287 -0.114 0.000 1.188 554 K CB 0.361 32.824 32.500 -0.061 0.000 0.894 554 K HN 0.464 nan 8.250 nan 0.000 0.497 555 A N 1.107 123.801 122.820 -0.210 0.000 2.354 555 A HA 0.075 4.412 4.320 0.028 0.000 0.269 555 A C 0.472 177.924 177.584 -0.221 0.000 1.109 555 A CA -0.508 51.426 52.037 -0.171 0.000 0.800 555 A CB 0.421 19.316 19.000 -0.174 0.000 1.045 555 A HN 0.130 nan 8.150 nan 0.000 0.489 556 D N 1.318 121.701 120.400 -0.029 0.000 2.157 556 D HA -0.217 4.440 4.640 0.028 0.000 0.191 556 D C 1.817 178.131 176.300 0.025 0.000 1.004 556 D CA 2.257 56.266 54.000 0.016 0.000 0.854 556 D CB -0.210 40.646 40.800 0.094 0.000 0.936 556 D HN 0.904 nan 8.370 nan 0.000 0.446 557 W N 0.523 121.856 121.300 0.054 0.000 2.425 557 W HA 0.141 4.818 4.660 0.029 0.000 0.277 557 W C 1.323 177.884 176.519 0.069 0.000 1.231 557 W CA 1.158 58.543 57.345 0.066 0.000 1.248 557 W CB -0.517 28.995 29.460 0.087 0.000 1.117 557 W HN -0.006 nan 8.180 nan 0.000 0.568 558 A N 1.391 123.633 122.820 -0.964 0.000 2.419 558 A HA 0.065 4.402 4.320 0.028 0.000 0.233 558 A C 2.002 179.314 177.584 -0.454 0.000 1.217 558 A CA 0.362 51.854 52.037 -0.909 0.000 0.944 558 A CB -0.363 17.545 19.000 -1.820 0.000 1.025 558 A HN 0.283 nan 8.150 nan 0.000 0.524 559 K N -0.043 120.149 120.400 -0.348 0.000 2.293 559 K HA -0.123 4.214 4.320 0.028 0.000 0.204 559 K C 0.303 176.830 176.600 -0.123 0.000 1.045 559 K CA 1.721 57.891 56.287 -0.196 0.000 0.933 559 K CB -0.208 32.213 32.500 -0.132 0.000 0.736 559 K HN 0.289 nan 8.250 nan 0.000 0.463 560 N N 0.226 118.865 118.700 -0.102 0.000 2.197 560 N HA 0.130 4.887 4.740 0.028 0.000 0.228 560 N C -0.815 174.672 175.510 -0.037 0.000 1.212 560 N CA -0.290 52.726 53.050 -0.055 0.000 0.883 560 N CB 0.473 38.940 38.487 -0.033 0.000 1.107 560 N HN 0.020 nan 8.380 nan 0.000 0.519 561 L N 1.588 122.787 121.223 -0.040 0.000 2.456 561 L HA 0.106 4.463 4.340 0.028 0.000 0.272 561 L C 0.633 177.524 176.870 0.034 0.000 1.189 561 L CA 0.751 55.609 54.840 0.029 0.000 0.846 561 L CB 0.504 42.629 42.059 0.110 0.000 1.111 561 L HN -0.069 nan 8.230 nan 0.000 0.475 562 Q N 2.313 122.133 119.800 0.033 0.000 2.342 562 Q HA 0.245 4.602 4.340 0.028 0.000 0.267 562 Q C 0.724 176.779 176.000 0.092 0.000 1.038 562 Q CA -0.539 55.281 55.803 0.028 0.000 0.832 562 Q CB 2.129 30.854 28.738 -0.022 0.000 1.323 562 Q HN 0.680 nan 8.270 nan 0.000 0.448 563 M N 1.710 121.372 119.600 0.104 0.000 2.108 563 M HA -0.189 4.308 4.480 0.028 0.000 0.261 563 M C 0.855 177.239 176.300 0.140 0.000 1.066 563 M CA 1.763 57.158 55.300 0.158 0.000 1.107 563 M CB 0.168 32.825 32.600 0.095 0.000 1.356 563 M HN 0.591 nan 8.290 nan 0.000 0.406 564 D N 0.249 120.678 120.400 0.048 0.000 2.378 564 D HA -0.101 4.556 4.640 0.028 0.000 0.227 564 D C 0.565 176.827 176.300 -0.064 0.000 1.012 564 D CA 0.692 54.698 54.000 0.010 0.000 0.905 564 D CB -0.122 40.675 40.800 -0.007 0.000 0.895 564 D HN 0.413 nan 8.370 nan 0.000 0.532 565 D N -0.745 119.550 120.400 -0.174 0.000 2.349 565 D HA 0.018 4.675 4.640 0.028 0.000 0.224 565 D C -0.016 175.867 176.300 -0.694 0.000 1.029 565 D CA 0.362 54.087 54.000 -0.458 0.000 0.879 565 D CB 0.173 40.578 40.800 -0.659 0.000 0.906 565 D HN 0.174 nan 8.370 nan 0.000 0.528 566 F N 0.072 120.030 119.950 0.013 0.000 2.620 566 F HA 0.468 5.012 4.527 0.028 0.000 0.320 566 F C 0.461 176.269 175.800 0.014 0.000 1.069 566 F CA -0.969 57.039 58.000 0.012 0.000 0.953 566 F CB 1.849 40.858 39.000 0.015 0.000 1.322 566 F HN -0.425 nan 8.300 nan 0.000 0.479 567 E N 0.969 121.309 120.200 0.233 0.000 2.413 567 E HA 0.519 4.886 4.350 0.028 0.000 0.277 567 E C -1.629 175.039 176.600 0.113 0.000 0.958 567 E CA -0.835 55.645 56.400 0.133 0.000 0.779 567 E CB 3.257 33.009 29.700 0.087 0.000 1.278 567 E HN 0.403 nan 8.360 nan 0.000 0.456 568 L N 2.159 123.434 121.223 0.086 0.000 2.325 568 L HA 0.473 4.830 4.340 0.028 0.000 0.279 568 L C -0.389 176.526 176.870 0.074 0.000 1.054 568 L CA -0.761 54.123 54.840 0.074 0.000 0.804 568 L CB 0.681 42.781 42.059 0.067 0.000 1.200 568 L HN 0.288 nan 8.230 nan 0.000 0.436 569 L N 2.330 123.606 121.223 0.089 0.000 2.265 569 L HA 0.404 4.761 4.340 0.028 0.000 0.289 569 L C -0.350 176.554 176.870 0.057 0.000 1.033 569 L CA -0.576 54.339 54.840 0.124 0.000 0.814 569 L CB 1.228 43.427 42.059 0.232 0.000 1.203 569 L HN 0.683 nan 8.230 nan 0.000 0.423 570 c N 0.782 119.403 118.600 0.035 0.000 2.422 570 c HA 0.247 4.834 4.570 0.028 0.000 0.364 570 c C 2.095 176.123 174.090 -0.102 0.000 1.251 570 c CA -0.565 55.734 56.329 -0.050 0.000 2.441 570 c CB 0.997 43.494 42.510 -0.021 0.000 2.393 570 c HN 0.870 nan 8.230 nan 0.000 0.606 571 T N 1.608 116.021 114.554 -0.235 0.000 2.821 571 T HA -0.149 4.218 4.350 0.028 0.000 0.267 571 T C 1.174 175.895 174.700 0.036 0.000 1.046 571 T CA 2.124 64.036 62.100 -0.314 0.000 1.139 571 T CB -0.529 68.168 68.868 -0.285 0.000 0.871 571 T HN 0.932 nan 8.240 nan 0.000 0.454 572 D N 0.697 121.118 120.400 0.035 0.000 2.392 572 D HA 0.158 4.815 4.640 0.028 0.000 0.228 572 D C 1.539 177.912 176.300 0.122 0.000 1.003 572 D CA 0.875 54.923 54.000 0.079 0.000 0.917 572 D CB -0.705 40.120 40.800 0.041 0.000 0.890 572 D HN 0.485 nan 8.370 nan 0.000 0.532 573 G N 0.247 109.149 108.800 0.169 0.000 2.232 573 G HA2 -0.322 3.654 3.960 0.028 0.000 0.226 573 G HA3 -0.322 3.654 3.960 0.028 0.000 0.226 573 G C 0.522 175.501 174.900 0.132 0.000 0.996 573 G CA 0.077 45.289 45.100 0.187 0.000 0.626 573 G HN 0.775 nan 8.290 nan 0.000 0.509 574 R N 0.172 120.727 120.500 0.091 0.000 2.668 574 R HA 0.793 5.150 4.340 0.028 0.000 0.268 574 R C 0.181 176.522 176.300 0.069 0.000 1.232 574 R CA -0.429 55.711 56.100 0.066 0.000 1.166 574 R CB 0.588 30.913 30.300 0.041 0.000 1.179 574 R HN 0.318 nan 8.270 nan 0.000 0.606 575 R N -1.037 119.494 120.500 0.052 0.000 2.854 575 R HA 0.743 5.100 4.340 0.028 0.000 0.271 575 R C -1.307 175.012 176.300 0.032 0.000 0.994 575 R CA -0.746 55.386 56.100 0.052 0.000 0.945 575 R CB 2.487 32.821 30.300 0.057 0.000 1.194 575 R HN 0.816 nan 8.270 nan 0.000 0.476 576 A N 0.782 123.621 122.820 0.032 0.000 2.588 576 A HA 0.370 4.707 4.320 0.028 0.000 0.290 576 A C -1.451 176.150 177.584 0.028 0.000 1.136 576 A CA -0.831 51.217 52.037 0.017 0.000 0.681 576 A CB 1.560 20.558 19.000 -0.004 0.000 1.282 576 A HN 0.692 nan 8.150 nan 0.000 0.421 577 N N 0.160 118.868 118.700 0.014 0.000 2.518 577 N HA 0.094 4.851 4.740 0.028 0.000 0.266 577 N C 1.450 176.987 175.510 0.045 0.000 1.196 577 N CA 0.590 53.656 53.050 0.027 0.000 0.947 577 N CB 1.480 39.971 38.487 0.007 0.000 1.098 577 N HN 1.023 nan 8.380 nan 0.000 0.450 578 V N 2.517 122.481 119.914 0.083 0.000 2.828 578 V HA -0.198 3.939 4.120 0.028 0.000 0.260 578 V C 1.858 178.048 176.094 0.160 0.000 1.101 578 V CA 1.501 63.873 62.300 0.120 0.000 1.123 578 V CB -0.671 31.229 31.823 0.129 0.000 0.704 578 V HN 0.661 nan 8.190 nan 0.000 0.493 579 M N 0.083 119.730 119.600 0.079 0.000 2.502 579 M HA 0.158 4.655 4.480 0.028 0.000 0.243 579 M C 0.475 176.649 176.300 -0.210 0.000 1.130 579 M CA 0.595 55.912 55.300 0.028 0.000 1.055 579 M CB -0.027 32.575 32.600 0.003 0.000 1.457 579 M HN 0.321 nan 8.290 nan 0.000 0.488 580 D N 0.124 120.421 120.400 -0.171 0.000 2.587 580 D HA 0.050 4.707 4.640 0.028 0.000 0.233 580 D C 1.025 177.146 176.300 -0.299 0.000 1.213 580 D CA -0.022 53.810 54.000 -0.279 0.000 0.827 580 D CB -0.029 40.681 40.800 -0.150 0.000 1.006 580 D HN 0.453 nan 8.370 nan 0.000 0.490 581 Y N 0.520 120.723 120.300 -0.161 0.000 2.315 581 Y HA -0.109 4.458 4.550 0.028 0.000 0.288 581 Y C 2.000 177.620 175.900 -0.467 0.000 1.154 581 Y CA 0.723 58.684 58.100 -0.232 0.000 1.229 581 Y CB -0.694 37.667 38.460 -0.164 0.000 0.980 581 Y HN -0.146 nan 8.280 nan 0.000 0.540 582 R N 0.428 120.478 120.500 -0.750 0.000 2.193 582 R HA -0.105 4.252 4.340 0.028 0.000 0.229 582 R C 0.923 177.009 176.300 -0.357 0.000 1.110 582 R CA 1.583 57.256 56.100 -0.712 0.000 0.988 582 R CB -0.169 29.765 30.300 -0.610 0.000 0.871 582 R HN 0.431 nan 8.270 nan 0.000 0.458 583 E N -1.256 118.782 120.200 -0.269 0.000 2.498 583 E HA 0.080 4.447 4.350 0.028 0.000 0.203 583 E C -0.449 176.088 176.600 -0.106 0.000 1.013 583 E CA 0.083 56.392 56.400 -0.153 0.000 0.927 583 E CB 1.150 30.770 29.700 -0.133 0.000 1.012 583 E HN 0.102 nan 8.360 nan 0.000 0.482 584 c N 2.314 120.850 118.600 -0.106 0.000 3.430 584 c HA 0.492 5.079 4.570 0.028 0.000 0.268 584 c C -1.538 172.533 174.090 -0.033 0.000 1.101 584 c CA -0.727 55.567 56.329 -0.059 0.000 1.286 584 c CB -1.848 40.640 42.510 -0.036 0.000 1.795 584 c HN 0.462 nan 8.230 nan 0.000 0.569 585 N N 1.851 120.531 118.700 -0.033 0.000 2.284 585 N HA 0.502 5.259 4.740 0.028 0.000 0.289 585 N C 0.280 175.766 175.510 -0.039 0.000 1.179 585 N CA -1.044 52.017 53.050 0.019 0.000 0.774 585 N CB 0.952 39.517 38.487 0.130 0.000 1.548 585 N HN 0.221 nan 8.380 nan 0.000 0.473 586 L N -0.634 120.550 121.223 -0.065 0.000 2.291 586 L HA 0.347 4.703 4.340 0.028 0.000 0.214 586 L C 0.542 177.371 176.870 -0.069 0.000 1.120 586 L CA 1.013 55.750 54.840 -0.172 0.000 0.799 586 L CB -0.571 41.368 42.059 -0.200 0.000 0.925 586 L HN 0.868 nan 8.230 nan 0.000 0.446 587 A N -0.387 122.450 122.820 0.028 0.000 2.574 587 A HA 0.295 4.632 4.320 0.028 0.000 0.298 587 A C -1.244 176.363 177.584 0.040 0.000 0.987 587 A CA -0.686 51.375 52.037 0.039 0.000 0.678 587 A CB 0.635 19.640 19.000 0.009 0.000 1.296 587 A HN 0.032 nan 8.150 nan 0.000 0.420 588 E N 0.576 120.747 120.200 -0.048 0.000 2.174 588 E HA 0.584 4.951 4.350 0.028 0.000 0.282 588 E C -0.356 176.036 176.600 -0.347 0.000 0.992 588 E CA -0.541 55.631 56.400 -0.379 0.000 0.803 588 E CB 1.245 30.706 29.700 -0.399 0.000 1.090 588 E HN 1.339 nan 8.360 nan 0.000 0.396 589 V N 1.671 121.276 119.914 -0.515 0.000 3.001 589 V HA 0.704 4.841 4.120 0.028 0.000 0.314 589 V C -2.607 173.197 176.094 -0.483 0.000 1.099 589 V CA -2.550 59.440 62.300 -0.517 0.000 0.989 589 V CB 1.496 32.917 31.823 -0.670 0.000 1.040 589 V HN 0.617 nan 8.190 nan 0.000 0.434 590 P HA 0.188 nan 4.420 nan 0.000 0.269 590 P C 0.148 177.483 177.300 0.059 0.000 1.215 590 P CA 0.405 63.330 63.100 -0.292 0.000 0.780 590 P CB 0.554 31.969 31.700 -0.475 0.000 0.898 591 T N -0.526 114.195 114.554 0.277 0.000 2.754 591 T HA 0.175 4.542 4.350 0.028 0.000 0.286 591 T C 0.535 175.645 174.700 0.682 0.000 0.997 591 T CA -0.397 62.071 62.100 0.613 0.000 0.982 591 T CB -0.099 68.935 68.868 0.277 0.000 1.027 591 T HN 0.353 nan 8.240 nan 0.000 0.529 592 H N -0.138 119.192 119.070 0.433 0.000 2.690 592 H HA 0.513 5.086 4.556 0.029 0.000 0.365 592 H C 0.256 175.735 175.328 0.251 0.000 1.142 592 H CA -0.474 55.778 56.048 0.340 0.000 1.417 592 H CB 0.768 30.711 29.762 0.300 0.000 1.446 592 H HN 0.915 nan 8.280 nan 0.000 0.599 593 A N 2.229 125.196 122.820 0.245 0.000 2.556 593 A HA 0.438 4.775 4.320 0.028 0.000 0.294 593 A C -0.938 176.653 177.584 0.013 0.000 1.091 593 A CA -0.688 51.354 52.037 0.009 0.000 0.704 593 A CB 1.365 20.100 19.000 -0.443 0.000 1.300 593 A HN 0.439 nan 8.150 nan 0.000 0.406 594 V N 1.856 121.779 119.914 0.014 0.000 2.432 594 V HA 0.445 4.582 4.120 0.028 0.000 0.271 594 V C 0.289 176.320 176.094 -0.106 0.000 1.046 594 V CA -0.159 62.157 62.300 0.026 0.000 0.945 594 V CB 0.795 32.733 31.823 0.192 0.000 0.992 594 V HN 1.010 nan 8.190 nan 0.000 0.471 595 V N 5.003 124.827 119.914 -0.151 0.000 2.630 595 V HA 0.984 5.121 4.120 0.028 0.000 0.305 595 V C -0.242 175.743 176.094 -0.182 0.000 1.046 595 V CA -0.458 61.746 62.300 -0.160 0.000 0.934 595 V CB 1.651 33.386 31.823 -0.147 0.000 1.003 595 V HN 0.844 nan 8.190 nan 0.000 0.451 596 V N 1.386 121.208 119.914 -0.152 0.000 3.181 596 V HA 0.677 4.814 4.120 0.028 0.000 0.307 596 V C -0.292 175.715 176.094 -0.145 0.000 1.310 596 V CA -1.438 60.765 62.300 -0.161 0.000 1.067 596 V CB 1.909 33.653 31.823 -0.132 0.000 1.081 596 V HN 1.031 nan 8.190 nan 0.000 0.453 597 R N 0.991 121.388 120.500 -0.172 0.000 2.539 597 R HA 0.339 4.696 4.340 0.028 0.000 0.275 597 R C -1.859 174.370 176.300 -0.119 0.000 1.077 597 R CA -1.122 54.871 56.100 -0.178 0.000 1.097 597 R CB 0.869 30.990 30.300 -0.298 0.000 1.018 597 R HN 0.564 nan 8.270 nan 0.000 0.483 598 P HA -0.224 nan 4.420 nan 0.000 0.216 598 P C 0.228 177.508 177.300 -0.033 0.000 1.154 598 P CA 1.448 64.524 63.100 -0.040 0.000 0.865 598 P CB 0.266 31.956 31.700 -0.017 0.000 0.789 599 E N -0.722 119.455 120.200 -0.040 0.000 2.338 599 E HA -0.127 4.240 4.350 0.028 0.000 0.197 599 E C 1.487 178.072 176.600 -0.024 0.000 1.007 599 E CA 0.934 57.325 56.400 -0.015 0.000 0.849 599 E CB -0.646 29.060 29.700 0.010 0.000 0.774 599 E HN 0.246 nan 8.360 nan 0.000 0.506 600 K N 0.181 120.547 120.400 -0.057 0.000 2.379 600 K HA 0.291 4.628 4.320 0.028 0.000 0.194 600 K C 1.798 178.381 176.600 -0.027 0.000 1.031 600 K CA 0.640 56.898 56.287 -0.049 0.000 1.037 600 K CB 0.187 32.633 32.500 -0.090 0.000 0.824 600 K HN 0.152 nan 8.250 nan 0.000 0.516 601 A N 2.556 125.361 122.820 -0.025 0.000 1.903 601 A HA -0.285 4.052 4.320 0.028 0.000 0.219 601 A C 2.172 179.764 177.584 0.014 0.000 1.191 601 A CA 2.036 54.068 52.037 -0.008 0.000 0.638 601 A CB -0.620 18.377 19.000 -0.006 0.000 0.823 601 A HN 0.326 nan 8.150 nan 0.000 0.451 602 N N -0.169 118.541 118.700 0.016 0.000 2.036 602 N HA -0.203 4.554 4.740 0.028 0.000 0.195 602 N C 1.854 177.383 175.510 0.032 0.000 1.037 602 N CA 1.950 55.015 53.050 0.026 0.000 0.855 602 N CB -0.314 38.187 38.487 0.024 0.000 1.033 602 N HN 0.561 nan 8.380 nan 0.000 0.423 603 K N 0.342 120.758 120.400 0.027 0.000 2.025 603 K HA -0.089 4.248 4.320 0.028 0.000 0.207 603 K C 2.107 178.736 176.600 0.050 0.000 1.049 603 K CA 0.754 57.061 56.287 0.034 0.000 0.933 603 K CB -0.156 32.358 32.500 0.025 0.000 0.714 603 K HN 0.076 nan 8.250 nan 0.000 0.438 604 I N 1.550 122.149 120.570 0.048 0.000 2.286 604 I HA -0.219 3.968 4.170 0.028 0.000 0.248 604 I C 2.462 178.650 176.117 0.118 0.000 1.115 604 I CA 1.196 62.547 61.300 0.085 0.000 1.392 604 I CB -0.316 37.718 38.000 0.058 0.000 1.065 604 I HN 0.116 nan 8.210 nan 0.000 0.418 605 R N 0.178 120.731 120.500 0.088 0.000 2.073 605 R HA -0.162 4.195 4.340 0.028 0.000 0.234 605 R C 1.887 178.247 176.300 0.100 0.000 1.134 605 R CA 1.616 57.775 56.100 0.097 0.000 0.952 605 R CB -0.516 29.826 30.300 0.071 0.000 0.850 605 R HN 0.353 nan 8.270 nan 0.000 0.433 606 D N 0.599 121.046 120.400 0.080 0.000 2.084 606 D HA -0.131 4.526 4.640 0.028 0.000 0.194 606 D C 1.929 178.280 176.300 0.085 0.000 0.990 606 D CA 0.923 54.966 54.000 0.072 0.000 0.826 606 D CB -0.143 40.689 40.800 0.054 0.000 0.971 606 D HN 0.026 nan 8.370 nan 0.000 0.453 607 L N 0.228 121.506 121.223 0.092 0.000 2.141 607 L HA -0.088 4.269 4.340 0.028 0.000 0.209 607 L C 2.294 179.255 176.870 0.151 0.000 1.094 607 L CA 0.794 55.693 54.840 0.100 0.000 0.763 607 L CB -0.965 41.143 42.059 0.082 0.000 0.908 607 L HN 0.134 nan 8.230 nan 0.000 0.437 608 L N 0.080 121.422 121.223 0.198 0.000 2.156 608 L HA -0.128 4.229 4.340 0.028 0.000 0.208 608 L C 2.516 179.516 176.870 0.215 0.000 1.095 608 L CA 1.430 56.438 54.840 0.279 0.000 0.770 608 L CB -0.487 41.781 42.059 0.348 0.000 0.914 608 L HN 0.302 nan 8.230 nan 0.000 0.439 609 E N -0.672 119.620 120.200 0.153 0.000 2.072 609 E HA -0.216 4.150 4.350 0.028 0.000 0.191 609 E C 2.214 178.869 176.600 0.090 0.000 0.985 609 E CA 0.916 57.384 56.400 0.114 0.000 0.801 609 E CB 0.011 29.764 29.700 0.089 0.000 0.750 609 E HN 0.456 nan 8.360 nan 0.000 0.452 610 R N -0.097 120.455 120.500 0.086 0.000 2.115 610 R HA -0.076 4.281 4.340 0.028 0.000 0.230 610 R C 2.508 178.839 176.300 0.053 0.000 1.111 610 R CA 0.997 57.129 56.100 0.053 0.000 0.976 610 R CB -0.113 30.216 30.300 0.049 0.000 0.870 610 R HN 0.224 nan 8.270 nan 0.000 0.445 611 Q N 0.806 120.695 119.800 0.148 0.000 2.079 611 Q HA -0.174 4.183 4.340 0.028 0.000 0.200 611 Q C 1.833 177.919 176.000 0.144 0.000 0.974 611 Q CA 1.335 57.296 55.803 0.263 0.000 0.840 611 Q CB -0.104 28.959 28.738 0.541 0.000 0.898 611 Q HN 0.453 nan 8.270 nan 0.000 0.430 612 E N 0.756 121.020 120.200 0.106 0.000 2.204 612 E HA -0.155 4.212 4.350 0.028 0.000 0.195 612 E C 1.534 178.120 176.600 -0.023 0.000 0.990 612 E CA 0.706 57.121 56.400 0.026 0.000 0.821 612 E CB 0.212 29.969 29.700 0.095 0.000 0.750 612 E HN 0.228 nan 8.360 nan 0.000 0.477 613 K N -0.228 120.149 120.400 -0.038 0.000 2.211 613 K HA -0.068 4.269 4.320 0.028 0.000 0.203 613 K C 2.139 178.637 176.600 -0.170 0.000 1.050 613 K CA 0.913 57.157 56.287 -0.071 0.000 0.945 613 K CB 0.110 32.580 32.500 -0.050 0.000 0.732 613 K HN 0.024 nan 8.250 nan 0.000 0.451 614 R N -0.688 119.611 120.500 -0.335 0.000 2.156 614 R HA 0.076 4.433 4.340 0.028 0.000 0.207 614 R C 0.574 176.419 176.300 -0.759 0.000 1.040 614 R CA 0.713 56.401 56.100 -0.686 0.000 1.013 614 R CB 0.316 29.895 30.300 -1.202 0.000 0.931 614 R HN 0.103 nan 8.270 nan 0.000 0.465 615 F N -0.308 119.626 119.950 -0.028 0.000 2.791 615 F HA 0.380 4.924 4.527 0.028 0.000 0.316 615 F C 1.008 176.614 175.800 -0.323 0.000 1.134 615 F CA -0.878 57.041 58.000 -0.135 0.000 1.222 615 F CB 0.296 39.260 39.000 -0.060 0.000 1.034 615 F HN -0.086 nan 8.300 nan 0.000 0.516 616 G N 0.512 109.245 108.800 -0.111 0.000 2.553 616 G HA2 0.316 4.293 3.960 0.028 0.000 0.278 616 G HA3 0.316 4.293 3.960 0.028 0.000 0.278 616 G C 1.218 176.108 174.900 -0.017 0.000 1.349 616 G CA 0.117 45.163 45.100 -0.090 0.000 1.037 616 G HN 0.145 nan 8.290 nan 0.000 0.508 617 V N -2.193 117.791 119.914 0.117 0.000 2.867 617 V HA -0.022 4.115 4.120 0.028 0.000 0.260 617 V C 1.309 177.418 176.094 0.025 0.000 1.099 617 V CA 2.033 64.375 62.300 0.069 0.000 1.122 617 V CB -0.318 31.560 31.823 0.093 0.000 0.708 617 V HN 0.574 nan 8.190 nan 0.000 0.490 618 N N 0.816 119.529 118.700 0.023 0.000 2.291 618 N HA 0.248 5.005 4.740 0.028 0.000 0.244 618 N C 0.833 176.337 175.510 -0.009 0.000 1.216 618 N CA 0.551 53.605 53.050 0.007 0.000 0.879 618 N CB 0.941 39.434 38.487 0.011 0.000 1.167 618 N HN 0.618 nan 8.380 nan 0.000 0.515 619 G N 0.277 109.064 108.800 -0.021 0.000 2.474 619 G HA2 -0.029 3.948 3.960 0.028 0.000 0.233 619 G HA3 -0.029 3.948 3.960 0.028 0.000 0.233 619 G C 1.087 175.954 174.900 -0.054 0.000 1.278 619 G CA 0.079 45.145 45.100 -0.057 0.000 0.861 619 G HN 0.261 nan 8.290 nan 0.000 0.567 620 S N 0.249 115.897 115.700 -0.088 0.000 2.507 620 S HA -0.038 4.449 4.470 0.028 0.000 0.235 620 S C 0.974 175.547 174.600 -0.046 0.000 0.988 620 S CA 1.287 59.448 58.200 -0.064 0.000 0.944 620 S CB 0.108 63.261 63.200 -0.077 0.000 0.762 620 S HN 0.706 nan 8.310 nan 0.000 0.526 621 E N 0.518 120.685 120.200 -0.056 0.000 3.306 621 E HA 0.134 4.501 4.350 0.028 0.000 0.197 621 E C 0.753 177.461 176.600 0.179 0.000 0.980 621 E CA -0.232 56.200 56.400 0.053 0.000 1.259 621 E CB 0.546 30.282 29.700 0.060 0.000 1.112 621 E HN 0.691 nan 8.360 nan 0.000 0.458 622 K N 0.187 120.645 120.400 0.097 0.000 2.360 622 K HA -0.108 4.229 4.320 0.028 0.000 0.201 622 K C 1.768 178.411 176.600 0.073 0.000 1.046 622 K CA 1.586 57.927 56.287 0.090 0.000 0.945 622 K CB -0.094 32.414 32.500 0.013 0.000 0.750 622 K HN 0.050 nan 8.250 nan 0.000 0.464 623 S N 0.904 116.651 115.700 0.078 0.000 2.481 623 S HA -0.003 4.484 4.470 0.028 0.000 0.231 623 S C 1.639 176.290 174.600 0.085 0.000 0.996 623 S CA 0.364 58.599 58.200 0.059 0.000 0.942 623 S CB 0.033 63.262 63.200 0.048 0.000 0.768 623 S HN 0.361 nan 8.310 nan 0.000 0.520 624 K N -0.406 120.084 120.400 0.150 0.000 2.211 624 K HA 0.327 4.664 4.320 0.028 0.000 0.201 624 K C -0.318 176.391 176.600 0.181 0.000 1.052 624 K CA 0.436 56.821 56.287 0.164 0.000 0.973 624 K CB 0.215 32.856 32.500 0.235 0.000 0.766 624 K HN 0.453 nan 8.250 nan 0.000 0.466 625 F N 0.294 120.222 119.950 -0.037 0.000 2.704 625 F HA 0.320 4.864 4.527 0.028 0.000 0.312 625 F C -2.068 173.638 175.800 -0.157 0.000 1.108 625 F CA -0.901 56.971 58.000 -0.213 0.000 1.005 625 F CB 1.232 39.894 39.000 -0.564 0.000 1.277 625 F HN -0.294 nan 8.300 nan 0.000 0.445 626 M N 7.447 126.381 119.600 -1.110 0.000 2.093 626 M HA 0.316 4.813 4.480 0.028 0.000 0.297 626 M C 0.439 175.896 176.300 -1.405 0.000 0.938 626 M CA -0.606 54.149 55.300 -0.908 0.000 0.920 626 M CB 2.148 34.471 32.600 -0.461 0.000 1.517 626 M HN 0.809 nan 8.290 nan 0.000 0.427 627 M N 1.242 120.037 119.600 -1.342 0.000 2.144 627 M HA -0.139 4.358 4.480 0.028 0.000 0.260 627 M C 0.389 176.128 176.300 -0.935 0.000 1.067 627 M CA 2.107 56.597 55.300 -1.350 0.000 1.095 627 M CB -0.080 31.529 32.600 -1.652 0.000 1.365 627 M HN 0.534 nan 8.290 nan 0.000 0.406 628 F N 0.400 120.119 119.950 -0.386 0.000 2.713 628 F HA 0.314 4.858 4.527 0.028 0.000 0.294 628 F C 0.144 175.850 175.800 -0.155 0.000 1.152 628 F CA -0.347 57.523 58.000 -0.216 0.000 1.385 628 F CB -0.614 38.265 39.000 -0.201 0.000 0.981 628 F HN 0.039 nan 8.300 nan 0.000 0.514 629 E N -0.067 120.060 120.200 -0.123 0.000 2.317 629 E HA 0.680 5.047 4.350 0.028 0.000 0.270 629 E C -0.551 176.001 176.600 -0.080 0.000 0.885 629 E CA -0.715 55.634 56.400 -0.084 0.000 0.760 629 E CB 2.603 32.228 29.700 -0.124 0.000 1.227 629 E HN 0.103 nan 8.360 nan 0.000 0.434 630 S N 1.201 116.891 115.700 -0.015 0.000 2.611 630 S HA 0.165 4.652 4.470 0.028 0.000 0.268 630 S C -0.854 173.766 174.600 0.033 0.000 1.156 630 S CA -1.053 57.157 58.200 0.016 0.000 0.817 630 S CB 1.301 64.536 63.200 0.058 0.000 1.122 630 S HN 0.306 nan 8.310 nan 0.000 0.466 631 Q N 2.340 122.170 119.800 0.049 0.000 2.962 631 Q HA 0.193 4.550 4.340 0.028 0.000 0.251 631 Q C -0.172 175.878 176.000 0.083 0.000 1.380 631 Q CA 0.293 56.130 55.803 0.056 0.000 0.926 631 Q CB -1.216 27.560 28.738 0.062 0.000 1.704 631 Q HN 0.696 nan 8.270 nan 0.000 0.563 632 N N 1.105 119.848 118.700 0.071 0.000 2.721 632 N HA -0.212 4.544 4.740 0.028 0.000 0.249 632 N C -0.156 175.434 175.510 0.134 0.000 1.072 632 N CA 0.850 53.956 53.050 0.095 0.000 0.710 632 N CB -0.465 38.090 38.487 0.113 0.000 0.993 632 N HN 0.479 nan 8.380 nan 0.000 0.547 633 K N 0.143 120.621 120.400 0.129 0.000 2.533 633 K HA 0.052 4.389 4.320 0.028 0.000 0.202 633 K C -0.476 176.225 176.600 0.168 0.000 1.096 633 K CA -0.469 55.915 56.287 0.162 0.000 1.056 633 K CB 0.705 33.309 32.500 0.172 0.000 0.890 633 K HN 0.027 nan 8.250 nan 0.000 0.552 634 D N 2.027 122.515 120.400 0.147 0.000 2.692 634 D HA -0.199 4.458 4.640 0.028 0.000 0.233 634 D C -0.395 176.019 176.300 0.189 0.000 1.172 634 D CA 0.955 55.056 54.000 0.168 0.000 0.636 634 D CB -1.187 39.726 40.800 0.189 0.000 1.028 634 D HN 0.332 nan 8.370 nan 0.000 0.419 635 L N 0.275 121.595 121.223 0.163 0.000 2.418 635 L HA 0.051 4.408 4.340 0.028 0.000 0.274 635 L C 1.629 178.580 176.870 0.135 0.000 1.135 635 L CA -0.609 54.322 54.840 0.152 0.000 0.870 635 L CB 0.609 42.744 42.059 0.127 0.000 1.154 635 L HN 0.080 nan 8.230 nan 0.000 0.462 636 L N 2.567 123.857 121.223 0.111 0.000 3.737 636 L HA -0.329 4.028 4.340 0.028 0.000 0.370 636 L C -0.265 176.463 176.870 -0.236 0.000 0.709 636 L CA 1.926 56.748 54.840 -0.030 0.000 2.983 636 L CB -1.314 40.669 42.059 -0.127 0.000 0.704 636 L HN 0.475 nan 8.230 nan 0.000 0.728 637 F N -1.040 119.044 119.950 0.222 0.000 2.626 637 F HA 0.490 5.034 4.527 0.028 0.000 0.311 637 F C 0.649 176.569 175.800 0.201 0.000 1.088 637 F CA -1.232 56.926 58.000 0.263 0.000 0.949 637 F CB 1.199 40.404 39.000 0.342 0.000 1.322 637 F HN -0.317 nan 8.300 nan 0.000 0.461 638 K N 1.139 121.762 120.400 0.373 0.000 2.382 638 K HA 0.046 4.383 4.320 0.028 0.000 0.275 638 K C 0.014 176.695 176.600 0.135 0.000 1.009 638 K CA -0.060 56.322 56.287 0.158 0.000 0.970 638 K CB 0.627 33.094 32.500 -0.055 0.000 0.934 638 K HN 0.550 nan 8.250 nan 0.000 0.479 639 D N 2.068 122.503 120.400 0.059 0.000 2.264 639 D HA -0.143 4.514 4.640 0.028 0.000 0.208 639 D C 1.536 177.824 176.300 -0.019 0.000 0.966 639 D CA 0.793 54.816 54.000 0.038 0.000 0.864 639 D CB 0.173 40.979 40.800 0.010 0.000 0.933 639 D HN 0.439 nan 8.370 nan 0.000 0.499 640 L N 0.742 121.894 121.223 -0.117 0.000 2.291 640 L HA -0.037 4.320 4.340 0.028 0.000 0.214 640 L C 0.241 177.140 176.870 0.047 0.000 1.120 640 L CA 0.654 55.401 54.840 -0.156 0.000 0.799 640 L CB -0.224 41.527 42.059 -0.513 0.000 0.925 640 L HN -0.090 nan 8.230 nan 0.000 0.446 641 T N 1.340 115.942 114.554 0.079 0.000 2.866 641 T HA -0.055 4.312 4.350 0.028 0.000 0.293 641 T C 1.064 175.564 174.700 -0.333 0.000 1.005 641 T CA 0.152 62.172 62.100 -0.134 0.000 1.162 641 T CB 0.687 69.256 68.868 -0.498 0.000 0.968 641 T HN 0.151 nan 8.240 nan 0.000 0.530 642 K N 1.004 121.220 120.400 -0.306 0.000 2.348 642 K HA 0.234 4.571 4.320 0.028 0.000 0.194 642 K C 0.702 177.128 176.600 -0.290 0.000 1.052 642 K CA 0.248 56.413 56.287 -0.204 0.000 1.004 642 K CB 0.054 32.510 32.500 -0.074 0.000 0.873 642 K HN 0.884 nan 8.250 nan 0.000 0.523 643 c N -1.603 116.705 118.600 -0.487 0.000 3.045 643 c HA 0.511 5.097 4.570 0.028 0.000 0.338 643 c C -1.732 172.159 174.090 -0.332 0.000 1.267 643 c CA -1.680 54.439 56.329 -0.349 0.000 1.177 643 c CB -0.050 42.412 42.510 -0.080 0.000 1.380 643 c HN -0.025 nan 8.230 nan 0.000 0.469 644 L N 2.488 123.615 121.223 -0.159 0.000 2.309 644 L HA 0.808 5.165 4.340 0.028 0.000 0.282 644 L C 0.076 176.965 176.870 0.032 0.000 1.036 644 L CA -0.075 54.700 54.840 -0.109 0.000 0.806 644 L CB 1.003 43.051 42.059 -0.019 0.000 1.220 644 L HN 0.815 nan 8.230 nan 0.000 0.429 645 F N 0.135 120.080 119.950 -0.010 0.000 2.480 645 F HA 0.704 5.247 4.527 0.028 0.000 0.329 645 F C 0.063 175.894 175.800 0.052 0.000 1.091 645 F CA -1.354 56.656 58.000 0.016 0.000 0.972 645 F CB 0.724 39.725 39.000 0.001 0.000 1.150 645 F HN 0.277 nan 8.300 nan 0.000 0.467 646 K N 2.458 123.018 120.400 0.267 0.000 2.368 646 K HA 0.399 4.735 4.320 0.028 0.000 0.282 646 K C -0.891 175.864 176.600 0.258 0.000 1.035 646 K CA -0.437 55.953 56.287 0.172 0.000 0.973 646 K CB 1.202 33.786 32.500 0.140 0.000 0.957 646 K HN 0.579 nan 8.250 nan 0.000 0.474 647 V N 4.908 124.903 119.914 0.135 0.000 2.385 647 V HA 0.121 4.258 4.120 0.028 0.000 0.269 647 V C 0.593 176.767 176.094 0.134 0.000 1.043 647 V CA -0.698 61.712 62.300 0.183 0.000 0.906 647 V CB 0.819 32.682 31.823 0.066 0.000 0.995 647 V HN 0.735 nan 8.190 nan 0.000 0.467 648 R N 3.669 124.259 120.500 0.151 0.000 2.538 648 R HA -0.102 4.254 4.340 0.028 0.000 0.273 648 R C 0.244 176.590 176.300 0.077 0.000 0.967 648 R CA -0.118 56.044 56.100 0.102 0.000 1.101 648 R CB 0.384 30.740 30.300 0.094 0.000 0.908 648 R HN 0.827 nan 8.270 nan 0.000 0.411 649 E N 2.649 122.884 120.200 0.058 0.000 2.452 649 E HA 0.064 4.431 4.350 0.028 0.000 0.261 649 E C 0.789 177.414 176.600 0.042 0.000 0.987 649 E CA 1.640 58.066 56.400 0.044 0.000 0.926 649 E CB 0.207 29.929 29.700 0.037 0.000 0.934 649 E HN 0.751 nan 8.360 nan 0.000 0.452 650 G N 3.144 111.967 108.800 0.037 0.000 2.176 650 G HA2 -0.260 3.717 3.960 0.028 0.000 0.253 650 G HA3 -0.260 3.717 3.960 0.028 0.000 0.253 650 G C 0.288 175.214 174.900 0.044 0.000 0.979 650 G CA 0.247 45.368 45.100 0.035 0.000 0.641 650 G HN 0.670 nan 8.290 nan 0.000 0.530 651 T N 2.498 117.089 114.554 0.061 0.000 2.834 651 T HA 0.480 4.847 4.350 0.028 0.000 0.298 651 T C 1.086 175.838 174.700 0.087 0.000 0.966 651 T CA 0.723 62.874 62.100 0.085 0.000 1.141 651 T CB 1.148 70.097 68.868 0.135 0.000 0.905 651 T HN 0.885 nan 8.240 nan 0.000 0.535 652 T N 1.059 115.653 114.554 0.067 0.000 2.816 652 T HA 0.227 4.594 4.350 0.028 0.000 0.282 652 T C 1.379 176.159 174.700 0.133 0.000 0.993 652 T CA -0.705 61.432 62.100 0.062 0.000 0.994 652 T CB 0.379 69.205 68.868 -0.070 0.000 1.025 652 T HN 0.624 nan 8.240 nan 0.000 0.529 653 Y N 0.158 120.528 120.300 0.118 0.000 2.224 653 Y HA 0.077 4.643 4.550 0.027 0.000 0.289 653 Y C 2.492 178.574 175.900 0.302 0.000 1.146 653 Y CA 1.220 59.449 58.100 0.215 0.000 1.182 653 Y CB -0.604 37.954 38.460 0.164 0.000 0.983 653 Y HN 0.688 nan 8.280 nan 0.000 0.524 654 K N 0.903 121.069 120.400 -0.390 0.000 2.057 654 K HA -0.195 4.142 4.320 0.028 0.000 0.207 654 K C 1.784 178.339 176.600 -0.075 0.000 1.049 654 K CA 1.875 57.992 56.287 -0.282 0.000 0.931 654 K CB -0.140 31.881 32.500 -0.799 0.000 0.714 654 K HN 0.570 nan 8.250 nan 0.000 0.440 655 E N -0.279 119.888 120.200 -0.055 0.000 2.110 655 E HA -0.197 4.170 4.350 0.028 0.000 0.193 655 E C 1.857 178.524 176.600 0.112 0.000 0.988 655 E CA 1.156 57.565 56.400 0.015 0.000 0.804 655 E CB -0.210 29.505 29.700 0.026 0.000 0.745 655 E HN 0.327 nan 8.360 nan 0.000 0.458 656 F N 1.468 121.464 119.950 0.077 0.000 2.146 656 F HA -0.091 4.453 4.527 0.027 0.000 0.298 656 F C 1.851 177.739 175.800 0.146 0.000 1.096 656 F CA 1.173 59.248 58.000 0.125 0.000 1.275 656 F CB -0.017 39.072 39.000 0.148 0.000 1.008 656 F HN -0.118 nan 8.300 nan 0.000 0.480 657 L N 0.062 121.368 121.223 0.138 0.000 2.240 657 L HA 0.195 4.552 4.340 0.028 0.000 0.211 657 L C 1.092 178.008 176.870 0.077 0.000 1.106 657 L CA 0.479 55.384 54.840 0.108 0.000 0.793 657 L CB -1.336 41.052 42.059 0.548 0.000 0.927 657 L HN 0.364 nan 8.230 nan 0.000 0.446 658 G N 0.073 108.919 108.800 0.077 0.000 2.719 658 G HA2 -0.188 3.789 3.960 0.028 0.000 0.686 658 G HA3 -0.188 3.789 3.960 0.028 0.000 0.686 658 G C -0.182 174.798 174.900 0.133 0.000 1.201 658 G CA -0.318 44.816 45.100 0.056 0.000 0.768 658 G HN 0.087 nan 8.290 nan 0.000 0.629 659 D N 0.525 120.967 120.400 0.071 0.000 2.178 659 D HA -0.097 4.560 4.640 0.028 0.000 0.201 659 D C 2.185 178.573 176.300 0.146 0.000 0.980 659 D CA 1.432 55.489 54.000 0.094 0.000 0.842 659 D CB 0.090 40.908 40.800 0.030 0.000 0.948 659 D HN 0.634 nan 8.370 nan 0.000 0.472 660 K N 0.018 120.487 120.400 0.114 0.000 2.002 660 K HA -0.177 4.160 4.320 0.028 0.000 0.209 660 K C 2.147 178.825 176.600 0.130 0.000 1.048 660 K CA 0.924 57.271 56.287 0.100 0.000 0.930 660 K CB -0.292 32.252 32.500 0.075 0.000 0.714 660 K HN 0.012 nan 8.250 nan 0.000 0.438 661 F N 0.689 120.659 119.950 0.034 0.000 2.146 661 F HA -0.192 4.353 4.527 0.030 0.000 0.298 661 F C 2.144 177.974 175.800 0.049 0.000 1.096 661 F CA 1.421 59.434 58.000 0.022 0.000 1.275 661 F CB -0.665 38.347 39.000 0.021 0.000 1.008 661 F HN 0.159 nan 8.300 nan 0.000 0.480 662 Y N 0.981 121.301 120.300 0.034 0.000 2.151 662 Y HA -0.302 4.266 4.550 0.029 0.000 0.284 662 Y C 2.462 178.285 175.900 -0.128 0.000 1.166 662 Y CA 2.561 60.651 58.100 -0.017 0.000 1.163 662 Y CB -0.906 37.619 38.460 0.108 0.000 0.974 662 Y HN 0.051 nan 8.280 nan 0.000 0.511 663 T N -0.475 114.114 114.554 0.058 0.000 2.788 663 T HA -0.172 4.195 4.350 0.028 0.000 0.268 663 T C 2.023 176.619 174.700 -0.173 0.000 1.044 663 T CA 1.490 63.578 62.100 -0.021 0.000 1.139 663 T CB -0.694 68.204 68.868 0.049 0.000 0.867 663 T HN 0.198 nan 8.240 nan 0.000 0.454 664 V N 1.426 121.199 119.914 -0.236 0.000 2.223 664 V HA -0.110 4.027 4.120 0.028 0.000 0.244 664 V C 2.286 178.129 176.094 -0.418 0.000 1.045 664 V CA 1.554 63.684 62.300 -0.283 0.000 1.000 664 V CB -0.542 31.099 31.823 -0.302 0.000 0.635 664 V HN 0.444 nan 8.190 nan 0.000 0.445 665 I N -0.394 119.748 120.570 -0.714 0.000 2.361 665 I HA -0.229 3.958 4.170 0.028 0.000 0.251 665 I C 2.508 178.204 176.117 -0.702 0.000 1.133 665 I CA 1.438 62.272 61.300 -0.776 0.000 1.413 665 I CB -0.018 37.311 38.000 -1.118 0.000 1.073 665 I HN 0.316 nan 8.210 nan 0.000 0.424 666 S N 0.289 115.567 115.700 -0.702 0.000 2.359 666 S HA -0.188 4.299 4.470 0.028 0.000 0.224 666 S C 2.066 176.527 174.600 -0.232 0.000 1.035 666 S CA 1.854 59.770 58.200 -0.472 0.000 1.018 666 S CB -0.190 62.736 63.200 -0.457 0.000 0.876 666 S HN 0.523 nan 8.310 nan 0.000 0.448 667 S N 1.448 117.038 115.700 -0.183 0.000 2.355 667 S HA -0.002 4.485 4.470 0.028 0.000 0.222 667 S C 1.810 176.347 174.600 -0.105 0.000 1.031 667 S CA 0.825 58.991 58.200 -0.057 0.000 0.993 667 S CB -0.475 62.743 63.200 0.030 0.000 0.859 667 S HN 0.345 nan 8.310 nan 0.000 0.453 668 L N 2.178 123.285 121.223 -0.194 0.000 2.079 668 L HA -0.027 4.330 4.340 0.028 0.000 0.210 668 L C 1.695 178.449 176.870 -0.193 0.000 1.081 668 L CA 1.762 56.428 54.840 -0.291 0.000 0.752 668 L CB -0.534 41.390 42.059 -0.226 0.000 0.896 668 L HN 0.004 nan 8.230 nan 0.000 0.433 669 K N -0.369 119.943 120.400 -0.146 0.000 2.574 669 K HA -0.026 4.311 4.320 0.028 0.000 0.193 669 K C 1.843 178.427 176.600 -0.026 0.000 1.035 669 K CA 1.159 57.412 56.287 -0.056 0.000 0.982 669 K CB -0.779 31.702 32.500 -0.032 0.000 0.795 669 K HN 0.675 nan 8.250 nan 0.000 0.491 670 T N -3.133 111.388 114.554 -0.054 0.000 3.067 670 T HA -0.043 4.324 4.350 0.028 0.000 0.261 670 T C 2.260 176.949 174.700 -0.018 0.000 1.110 670 T CA 0.388 62.480 62.100 -0.014 0.000 1.113 670 T CB -0.372 68.502 68.868 0.011 0.000 0.917 670 T HN 0.067 nan 8.240 nan 0.000 0.499 671 c N 1.603 120.166 118.600 -0.062 0.000 2.548 671 c HA 0.200 4.787 4.570 0.028 0.000 0.284 671 c C 1.453 175.554 174.090 0.019 0.000 1.252 671 c CA 0.620 56.927 56.329 -0.037 0.000 1.725 671 c CB -1.045 41.447 42.510 -0.030 0.000 2.098 671 c HN 0.782 nan 8.230 nan 0.000 0.471 672 N N 0.347 119.083 118.700 0.060 0.000 2.722 672 N HA 0.194 4.951 4.740 0.028 0.000 0.242 672 N C -2.927 172.612 175.510 0.050 0.000 1.398 672 N CA -0.701 52.385 53.050 0.061 0.000 0.755 672 N CB 0.989 39.535 38.487 0.098 0.000 1.268 672 N HN 0.308 nan 8.380 nan 0.000 0.522 673 P HA 0.042 nan 4.420 nan 0.000 0.268 673 P C 0.286 177.595 177.300 0.016 0.000 1.204 673 P CA 0.035 63.155 63.100 0.032 0.000 0.768 673 P CB 1.121 32.844 31.700 0.038 0.000 0.842 674 S N 1.778 117.481 115.700 0.005 0.000 2.598 674 S HA -0.011 4.476 4.470 0.028 0.000 0.256 674 S C 0.896 175.489 174.600 -0.011 0.000 1.350 674 S CA 0.057 58.247 58.200 -0.016 0.000 0.984 674 S CB 0.190 63.373 63.200 -0.030 0.000 0.930 674 S HN 0.347 nan 8.310 nan 0.000 0.577 675 D N 0.293 120.680 120.400 -0.023 0.000 2.104 675 D HA -0.081 4.576 4.640 0.028 0.000 0.194 675 D C 1.633 177.920 176.300 -0.020 0.000 0.994 675 D CA 1.443 55.428 54.000 -0.024 0.000 0.830 675 D CB -0.255 40.525 40.800 -0.033 0.000 0.959 675 D HN 0.598 nan 8.370 nan 0.000 0.452 676 I N -0.100 120.456 120.570 -0.023 0.000 2.315 676 I HA -0.205 3.982 4.170 0.028 0.000 0.248 676 I C 1.923 178.033 176.117 -0.012 0.000 1.117 676 I CA 0.736 62.022 61.300 -0.023 0.000 1.404 676 I CB 0.107 38.087 38.000 -0.033 0.000 1.071 676 I HN 0.024 nan 8.210 nan 0.000 0.419 677 L N 0.791 122.012 121.223 -0.002 0.000 2.056 677 L HA -0.236 4.121 4.340 0.028 0.000 0.207 677 L C 2.428 179.313 176.870 0.025 0.000 1.078 677 L CA 1.820 56.667 54.840 0.011 0.000 0.749 677 L CB -0.732 41.352 42.059 0.043 0.000 0.901 677 L HN 0.282 nan 8.230 nan 0.000 0.433 678 Q N -1.322 118.495 119.800 0.027 0.000 2.084 678 Q HA -0.253 4.104 4.340 0.028 0.000 0.202 678 Q C 2.234 178.276 176.000 0.070 0.000 0.978 678 Q CA 1.938 57.767 55.803 0.043 0.000 0.844 678 Q CB -0.394 28.357 28.738 0.021 0.000 0.898 678 Q HN 0.505 nan 8.270 nan 0.000 0.426 679 M N 0.337 119.961 119.600 0.039 0.000 2.080 679 M HA -0.186 4.311 4.480 0.028 0.000 0.260 679 M C 1.924 178.289 176.300 0.109 0.000 1.068 679 M CA 1.674 57.005 55.300 0.052 0.000 1.109 679 M CB -0.624 31.979 32.600 0.005 0.000 1.342 679 M HN 0.355 nan 8.290 nan 0.000 0.405 680 c N 0.008 118.640 118.600 0.054 0.000 2.446 680 c HA -0.023 4.564 4.570 0.028 0.000 0.279 680 c C 2.865 176.981 174.090 0.044 0.000 1.366 680 c CA 1.017 57.366 56.329 0.034 0.000 1.763 680 c CB -1.155 41.335 42.510 -0.034 0.000 1.929 680 c HN 0.625 nan 8.230 nan 0.000 0.509 681 S N 0.753 116.486 115.700 0.056 0.000 2.368 681 S HA -0.147 4.340 4.470 0.028 0.000 0.224 681 S C 1.506 176.143 174.600 0.061 0.000 1.029 681 S CA 1.253 59.481 58.200 0.047 0.000 0.988 681 S CB -0.480 62.755 63.200 0.058 0.000 0.838 681 S HN 0.685 nan 8.310 nan 0.000 0.462 682 F N 2.181 122.127 119.950 -0.006 0.000 2.095 682 F HA -0.135 4.406 4.527 0.023 0.000 0.298 682 F C 1.709 177.504 175.800 -0.007 0.000 1.104 682 F CA 1.105 59.106 58.000 0.001 0.000 1.232 682 F CB -0.295 38.714 39.000 0.016 0.000 0.987 682 F HN 0.080 nan 8.300 nan 0.000 0.475 683 L N 0.649 121.969 121.223 0.162 0.000 2.191 683 L HA -0.180 4.177 4.340 0.028 0.000 0.212 683 L C 2.297 179.118 176.870 -0.083 0.000 1.103 683 L CA 1.755 56.623 54.840 0.047 0.000 0.769 683 L CB -1.205 40.908 42.059 0.090 0.000 0.908 683 L HN 0.339 nan 8.230 nan 0.000 0.438 684 E N -1.408 118.749 120.200 -0.071 0.000 2.442 684 E HA 0.064 4.430 4.350 0.028 0.000 0.195 684 E C 1.342 177.872 176.600 -0.117 0.000 1.030 684 E CA 0.627 56.985 56.400 -0.070 0.000 0.869 684 E CB 0.161 29.846 29.700 -0.024 0.000 0.857 684 E HN 0.449 nan 8.360 nan 0.000 0.505 685 G N 1.391 110.070 108.800 -0.200 0.000 2.192 685 G HA2 -0.235 3.742 3.960 0.028 0.000 0.193 685 G HA3 -0.235 3.742 3.960 0.028 0.000 0.193 685 G C 0.182 174.984 174.900 -0.164 0.000 0.999 685 G CA 0.245 45.206 45.100 -0.231 0.000 0.659 685 G HN 0.270 nan 8.290 nan 0.000 0.503 686 K N 0.000 120.340 120.400 -0.100 0.000 2.780 686 K HA 0.000 4.337 4.320 0.028 0.000 0.191 686 K CA 0.000 56.268 56.287 -0.032 0.000 0.838 686 K CB 0.000 32.506 32.500 0.010 0.000 1.064 686 K HN 0.000 nan 8.250 nan 0.000 0.543