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 2d7i_1_A DATA FIRST_RESID 68 DATA SEQUENCE GQKLKDWHDK EAIRRDAQRV GNGEQGRPYP MTDAERVDQA YRENGFNIYV DATA SEQUENCE SDKISLNRSL PDIRHPNcNS KRYLETLPNT SIIIPFHNEG WSSLLRTVHS DATA SEQUENCE VLNRSPPELV AEIVLVDDFS DREHLKKPLE DYMALFPSVR ILRTKKREGL DATA SEQUENCE IRTRMLGASV ATGDVITFLD SHCEANVNWL PPLLDRIARN RKTIVCPMID DATA SEQUENCE VIDHDDFRYE TQAGDAMRGA FDWEMYYKRI PIPPELQKAD PSDPFESPVM DATA SEQUENCE AGGLFAVDRK WFWELGGYDP GLEIWGGEQY EISFKVWMcG GRMEDIPcSR DATA SEQUENCE VGHIYRKYVP YKVPAGVSLA RNLKRVAEVW MDEYAEYIYQ RRPEYRHLSA DATA SEQUENCE GDVAVQKKLR SSLNcKSFKW FMTKIAWDLP KFYPPVEPPA AAWGEIRNVG DATA SEQUENCE TGLcADTKHG ALGSPLRLEG cVRGRGEAAW NNMQVFTFTW REDIRPGDPQ DATA SEQUENCE HTKKFcFDAI SHTSPVTLYD cHSMKGNQLW KYRKDKTLYH PVSGScMDCS DATA SEQUENCE ESDHRIFMNT cNPSSLTQQW LFEHTNSTVL EKFNRN 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 68 G HA2 0.000 nan 3.960 nan 0.000 0.244 68 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 68 G C 0.000 174.913 174.900 0.021 0.000 0.946 68 G CA 0.000 45.109 45.100 0.015 0.000 0.502 69 Q N 1.947 121.760 119.800 0.022 0.000 2.579 69 Q HA 0.188 4.527 4.340 -0.002 0.000 0.344 69 Q C -0.253 175.766 176.000 0.031 0.000 0.997 69 Q CA -0.500 55.321 55.803 0.030 0.000 0.991 69 Q CB 0.379 29.134 28.738 0.028 0.000 1.279 69 Q HN 0.269 nan 8.270 nan 0.000 0.420 70 K N 1.750 122.166 120.400 0.027 0.000 2.395 70 K HA 0.175 4.494 4.320 -0.002 0.000 0.283 70 K C 0.392 177.010 176.600 0.031 0.000 1.068 70 K CA 0.135 56.433 56.287 0.018 0.000 1.039 70 K CB 0.352 32.857 32.500 0.007 0.000 0.924 70 K HN 0.430 nan 8.250 nan 0.000 0.468 71 L N 2.006 123.244 121.223 0.024 0.000 2.505 71 L HA 0.354 4.693 4.340 -0.002 0.000 0.226 71 L C 0.575 177.447 176.870 0.005 0.000 1.211 71 L CA -0.263 54.602 54.840 0.041 0.000 0.828 71 L CB 0.385 42.456 42.059 0.021 0.000 1.331 71 L HN 0.534 nan 8.230 nan 0.000 0.513 72 K N -0.058 120.351 120.400 0.015 0.000 2.587 72 K HA 0.175 4.494 4.320 -0.002 0.000 0.276 72 K C -1.932 174.648 176.600 -0.034 0.000 0.956 72 K CA -0.715 55.505 56.287 -0.112 0.000 0.857 72 K CB 1.839 34.116 32.500 -0.371 0.000 1.431 72 K HN 0.495 nan 8.250 nan 0.000 0.420 73 D N 2.480 122.836 120.400 -0.073 0.000 2.485 73 D HA 0.231 4.870 4.640 -0.002 0.000 0.221 73 D C -0.274 176.070 176.300 0.074 0.000 1.112 73 D CA -0.408 53.645 54.000 0.089 0.000 0.911 73 D CB 0.285 41.137 40.800 0.087 0.000 1.019 73 D HN 0.458 nan 8.370 nan 0.000 0.516 74 W N 2.265 123.621 121.300 0.094 0.000 2.961 74 W HA 0.021 4.681 4.660 -0.000 0.000 0.240 74 W C 0.770 177.260 176.519 -0.048 0.000 1.305 74 W CA -0.114 57.236 57.345 0.007 0.000 1.465 74 W CB -0.191 29.249 29.460 -0.034 0.000 1.135 74 W HN 0.382 nan 8.180 nan 0.000 0.688 75 H N 1.103 120.313 119.070 0.234 0.000 2.886 75 H HA -0.030 4.527 4.556 0.001 0.000 0.329 75 H C -0.104 175.293 175.328 0.115 0.000 1.044 75 H CA 0.586 56.733 56.048 0.164 0.000 1.456 75 H CB 0.903 30.740 29.762 0.125 0.000 1.464 75 H HN -0.157 nan 8.280 nan 0.000 0.573 76 D N 3.871 124.394 120.400 0.204 0.000 2.564 76 D HA 0.049 4.688 4.640 -0.002 0.000 0.226 76 D C 0.848 177.224 176.300 0.127 0.000 1.149 76 D CA -0.363 53.719 54.000 0.138 0.000 0.994 76 D CB 0.030 40.900 40.800 0.117 0.000 1.029 76 D HN 0.462 nan 8.370 nan 0.000 0.517 77 K N 0.989 121.459 120.400 0.116 0.000 2.089 77 K HA -0.199 4.120 4.320 -0.002 0.000 0.210 77 K C 1.489 178.125 176.600 0.061 0.000 1.048 77 K CA 0.984 57.320 56.287 0.082 0.000 0.926 77 K CB 0.256 32.788 32.500 0.055 0.000 0.714 77 K HN 0.329 nan 8.250 nan 0.000 0.448 78 E N 0.535 120.767 120.200 0.053 0.000 2.051 78 E HA -0.154 4.195 4.350 -0.002 0.000 0.192 78 E C 2.090 178.718 176.600 0.047 0.000 0.991 78 E CA 1.272 57.697 56.400 0.042 0.000 0.799 78 E CB -0.217 29.505 29.700 0.036 0.000 0.748 78 E HN 0.322 nan 8.360 nan 0.000 0.449 79 A N 0.936 123.790 122.820 0.058 0.000 1.908 79 A HA -0.201 4.118 4.320 -0.002 0.000 0.218 79 A C 2.205 179.823 177.584 0.057 0.000 1.181 79 A CA 1.481 53.553 52.037 0.059 0.000 0.627 79 A CB -0.587 18.456 19.000 0.071 0.000 0.818 79 A HN 0.179 nan 8.150 nan 0.000 0.445 80 I N -0.522 120.088 120.570 0.068 0.000 2.286 80 I HA -0.189 3.980 4.170 -0.002 0.000 0.248 80 I C 2.487 178.629 176.117 0.041 0.000 1.115 80 I CA 1.494 62.831 61.300 0.061 0.000 1.392 80 I CB -0.502 37.543 38.000 0.075 0.000 1.065 80 I HN 0.330 nan 8.210 nan 0.000 0.418 81 R N 0.376 120.899 120.500 0.037 0.000 2.062 81 R HA -0.078 4.261 4.340 -0.002 0.000 0.231 81 R C 2.496 178.811 176.300 0.025 0.000 1.136 81 R CA 1.217 57.333 56.100 0.027 0.000 0.948 81 R CB -0.091 30.224 30.300 0.025 0.000 0.845 81 R HN 0.236 nan 8.270 nan 0.000 0.430 82 R N 0.235 120.752 120.500 0.029 0.000 2.096 82 R HA -0.116 4.223 4.340 -0.002 0.000 0.235 82 R C 1.868 178.183 176.300 0.026 0.000 1.127 82 R CA 1.495 57.611 56.100 0.027 0.000 0.968 82 R CB -0.246 30.072 30.300 0.031 0.000 0.861 82 R HN 0.338 nan 8.270 nan 0.000 0.440 83 D N 0.367 120.783 120.400 0.028 0.000 2.144 83 D HA -0.081 4.558 4.640 -0.002 0.000 0.200 83 D C 1.749 178.058 176.300 0.015 0.000 0.978 83 D CA 1.266 55.279 54.000 0.021 0.000 0.833 83 D CB 0.034 40.846 40.800 0.021 0.000 0.961 83 D HN 0.231 nan 8.370 nan 0.000 0.470 84 A N 0.593 123.423 122.820 0.016 0.000 1.969 84 A HA -0.155 4.164 4.320 -0.002 0.000 0.218 84 A C 1.970 179.562 177.584 0.012 0.000 1.169 84 A CA 1.031 53.076 52.037 0.012 0.000 0.635 84 A CB -0.362 18.646 19.000 0.014 0.000 0.810 84 A HN 0.206 nan 8.150 nan 0.000 0.445 85 Q N -0.940 118.869 119.800 0.014 0.000 2.444 85 Q HA 0.090 4.429 4.340 -0.002 0.000 0.206 85 Q C 0.670 176.678 176.000 0.014 0.000 0.948 85 Q CA -0.193 55.618 55.803 0.014 0.000 0.946 85 Q CB 0.126 28.873 28.738 0.015 0.000 1.027 85 Q HN 0.499 nan 8.270 nan 0.000 0.513 86 R N 1.026 121.535 120.500 0.015 0.000 2.491 86 R HA 0.193 4.531 4.340 -0.002 0.000 0.283 86 R C -0.750 175.559 176.300 0.014 0.000 1.072 86 R CA -0.093 56.017 56.100 0.017 0.000 1.048 86 R CB 0.671 30.983 30.300 0.019 0.000 0.983 86 R HN -0.052 nan 8.270 nan 0.000 0.450 87 V N 0.371 120.294 119.914 0.015 0.000 2.876 87 V HA 1.014 5.133 4.120 -0.002 0.000 0.312 87 V C -0.123 175.979 176.094 0.013 0.000 1.085 87 V CA -0.101 62.206 62.300 0.011 0.000 0.945 87 V CB 1.684 33.512 31.823 0.008 0.000 1.017 87 V HN 0.975 nan 8.190 nan 0.000 0.428 88 G N 1.641 110.447 108.800 0.009 0.000 2.347 88 G HA2 0.096 4.055 3.960 -0.002 0.000 0.321 88 G HA3 0.096 4.055 3.960 -0.002 0.000 0.321 88 G C -1.361 173.545 174.900 0.011 0.000 1.412 88 G CA -1.003 44.104 45.100 0.011 0.000 0.990 88 G HN 0.927 nan 8.290 nan 0.000 0.637 89 N N 0.514 119.221 118.700 0.012 0.000 2.411 89 N HA 0.348 5.087 4.740 -0.002 0.000 0.261 89 N C 1.508 177.072 175.510 0.090 0.000 1.248 89 N CA 2.029 55.080 53.050 0.002 0.000 0.885 89 N CB 1.046 39.538 38.487 0.009 0.000 1.062 89 N HN 2.090 nan 8.380 nan 0.000 0.471 90 G N 1.317 110.164 108.800 0.078 0.000 2.225 90 G HA2 -0.258 3.701 3.960 -0.002 0.000 0.254 90 G HA3 -0.258 3.701 3.960 -0.002 0.000 0.254 90 G C 0.127 175.075 174.900 0.081 0.000 0.988 90 G CA -0.099 45.076 45.100 0.124 0.000 0.625 90 G HN 0.551 nan 8.290 nan 0.000 0.527 91 E N 0.813 121.042 120.200 0.049 0.000 2.436 91 E HA 0.278 4.627 4.350 -0.002 0.000 0.262 91 E C 1.220 177.834 176.600 0.023 0.000 1.063 91 E CA 0.469 56.887 56.400 0.030 0.000 0.944 91 E CB 0.204 29.916 29.700 0.020 0.000 0.950 91 E HN 0.433 nan 8.360 nan 0.000 0.444 92 Q N 0.187 119.990 119.800 0.004 0.000 2.452 92 Q HA -0.266 4.073 4.340 -0.002 0.000 0.248 92 Q C 0.919 176.920 176.000 0.002 0.000 0.874 92 Q CA 1.326 57.124 55.803 -0.008 0.000 1.208 92 Q CB -2.326 26.415 28.738 0.005 0.000 1.569 92 Q HN 1.072 nan 8.270 nan 0.000 0.579 93 G N -0.306 108.508 108.800 0.024 0.000 2.184 93 G HA2 -0.395 3.564 3.960 -0.002 0.000 0.264 93 G HA3 -0.395 3.564 3.960 -0.002 0.000 0.264 93 G C 0.293 175.267 174.900 0.123 0.000 0.975 93 G CA 0.538 45.692 45.100 0.090 0.000 0.642 93 G HN 0.385 nan 8.290 nan 0.000 0.536 94 R N 1.540 122.091 120.500 0.085 0.000 2.698 94 R HA 0.288 4.627 4.340 -0.002 0.000 0.266 94 R C -1.752 174.610 176.300 0.104 0.000 1.026 94 R CA -0.531 55.616 56.100 0.078 0.000 1.102 94 R CB 0.145 30.471 30.300 0.043 0.000 0.978 94 R HN 0.243 nan 8.270 nan 0.000 0.436 95 P HA -0.140 nan 4.420 nan 0.000 0.269 95 P C -1.083 176.293 177.300 0.127 0.000 1.215 95 P CA 0.202 63.382 63.100 0.134 0.000 0.780 95 P CB 0.396 32.158 31.700 0.102 0.000 0.898 96 Y N 3.645 123.997 120.300 0.087 0.000 2.359 96 Y HA 0.224 4.773 4.550 -0.002 0.000 0.330 96 Y C -1.726 174.205 175.900 0.053 0.000 1.143 96 Y CA -2.064 56.071 58.100 0.058 0.000 1.318 96 Y CB 0.049 38.536 38.460 0.046 0.000 1.234 96 Y HN 0.276 nan 8.280 nan 0.000 0.522 97 P HA -0.000 nan 4.420 nan 0.000 0.258 97 P C -0.678 176.568 177.300 -0.090 0.000 1.563 97 P CA 0.294 63.201 63.100 -0.322 0.000 1.241 97 P CB -0.221 31.241 31.700 -0.396 0.000 1.811 98 M N 2.255 121.937 119.600 0.137 0.000 2.251 98 M HA 0.088 4.567 4.480 -0.002 0.000 0.343 98 M C 0.986 177.379 176.300 0.155 0.000 1.245 98 M CA 1.075 56.516 55.300 0.234 0.000 1.061 98 M CB -0.353 32.365 32.600 0.195 0.000 1.723 98 M HN 0.247 nan 8.290 nan 0.000 0.449 99 T N -2.008 112.652 114.554 0.177 0.000 2.901 99 T HA 0.357 4.705 4.350 -0.002 0.000 0.293 99 T C 0.621 175.395 174.700 0.123 0.000 1.084 99 T CA -0.929 61.245 62.100 0.124 0.000 1.008 99 T CB 1.750 70.686 68.868 0.113 0.000 1.170 99 T HN 0.583 nan 8.240 nan 0.000 0.509 100 D N 0.661 121.119 120.400 0.095 0.000 2.228 100 D HA -0.152 4.487 4.640 -0.002 0.000 0.203 100 D C 2.198 178.563 176.300 0.110 0.000 0.988 100 D CA 1.627 55.682 54.000 0.092 0.000 0.864 100 D CB -0.362 40.480 40.800 0.070 0.000 0.928 100 D HN 0.743 nan 8.370 nan 0.000 0.469 101 A N 1.169 124.058 122.820 0.115 0.000 1.877 101 A HA -0.199 4.120 4.320 -0.002 0.000 0.216 101 A C 2.054 179.763 177.584 0.209 0.000 1.186 101 A CA 1.435 53.554 52.037 0.137 0.000 0.620 101 A CB -0.381 18.680 19.000 0.103 0.000 0.822 101 A HN 0.052 nan 8.150 nan 0.000 0.443 102 E N -0.400 119.916 120.200 0.192 0.000 2.427 102 E HA 0.005 4.354 4.350 -0.002 0.000 0.196 102 E C 1.772 178.452 176.600 0.133 0.000 1.028 102 E CA 0.420 56.932 56.400 0.187 0.000 0.864 102 E CB -0.101 29.674 29.700 0.126 0.000 0.813 102 E HN 0.553 nan 8.360 nan 0.000 0.514 103 R N 0.546 121.138 120.500 0.153 0.000 2.319 103 R HA 0.065 4.404 4.340 -0.002 0.000 0.204 103 R C 0.666 177.057 176.300 0.151 0.000 0.954 103 R CA -0.005 56.194 56.100 0.166 0.000 1.066 103 R CB -0.203 30.177 30.300 0.135 0.000 0.991 103 R HN 0.108 nan 8.270 nan 0.000 0.486 104 V N -1.551 118.430 119.914 0.111 0.000 3.503 104 V HA 0.018 4.136 4.120 -0.002 0.000 0.300 104 V C 0.790 176.945 176.094 0.103 0.000 1.099 104 V CA 0.041 62.391 62.300 0.083 0.000 1.117 104 V CB 0.836 32.708 31.823 0.082 0.000 1.122 104 V HN 0.025 nan 8.190 nan 0.000 0.476 105 D N -0.703 119.746 120.400 0.081 0.000 2.350 105 D HA 0.021 4.660 4.640 -0.002 0.000 0.213 105 D C 1.861 178.219 176.300 0.098 0.000 1.031 105 D CA 0.373 54.447 54.000 0.124 0.000 0.861 105 D CB 0.509 41.342 40.800 0.055 0.000 0.926 105 D HN 0.590 nan 8.370 nan 0.000 0.520 106 Q N 0.358 120.150 119.800 -0.014 0.000 2.311 106 Q HA 0.093 4.432 4.340 -0.002 0.000 0.203 106 Q C 1.840 177.671 176.000 -0.283 0.000 0.954 106 Q CA 0.190 55.960 55.803 -0.054 0.000 0.885 106 Q CB 0.120 28.882 28.738 0.039 0.000 0.963 106 Q HN 0.183 nan 8.270 nan 0.000 0.471 107 A N -0.735 121.690 122.820 -0.658 0.000 2.172 107 A HA -0.120 4.199 4.320 -0.002 0.000 0.216 107 A C 1.056 178.179 177.584 -0.769 0.000 1.154 107 A CA 0.860 52.221 52.037 -1.127 0.000 0.701 107 A CB -0.280 17.891 19.000 -1.381 0.000 0.789 107 A HN 0.343 nan 8.150 nan 0.000 0.465 108 Y N -1.744 118.417 120.300 -0.233 0.000 2.581 108 Y HA 0.120 4.669 4.550 -0.002 0.000 0.271 108 Y C 2.240 178.041 175.900 -0.165 0.000 1.100 108 Y CA -0.272 57.707 58.100 -0.202 0.000 1.281 108 Y CB 0.046 38.444 38.460 -0.104 0.000 1.237 108 Y HN 0.053 nan 8.280 nan 0.000 0.514 109 R N 1.076 121.654 120.500 0.130 0.000 2.178 109 R HA -0.262 4.076 4.340 -0.002 0.000 0.257 109 R C 1.577 177.903 176.300 0.044 0.000 1.163 109 R CA 1.898 58.089 56.100 0.152 0.000 0.981 109 R CB -0.506 29.847 30.300 0.088 0.000 0.878 109 R HN 0.526 nan 8.270 nan 0.000 0.454 110 E N -0.664 119.498 120.200 -0.064 0.000 2.170 110 E HA 0.002 4.351 4.350 -0.002 0.000 0.191 110 E C 1.122 177.603 176.600 -0.198 0.000 0.981 110 E CA 0.482 56.831 56.400 -0.085 0.000 0.830 110 E CB 0.267 29.930 29.700 -0.062 0.000 0.775 110 E HN 0.346 nan 8.360 nan 0.000 0.470 111 N N -1.880 116.560 118.700 -0.433 0.000 2.211 111 N HA 0.071 4.810 4.740 -0.002 0.000 0.216 111 N C 0.816 175.858 175.510 -0.781 0.000 1.240 111 N CA 0.811 53.423 53.050 -0.730 0.000 0.895 111 N CB 1.989 39.550 38.487 -1.542 0.000 1.102 111 N HN 0.199 nan 8.380 nan 0.000 0.498 112 G N 1.370 109.724 108.800 -0.744 0.000 2.175 112 G HA2 -0.239 3.720 3.960 -0.002 0.000 0.244 112 G HA3 -0.239 3.720 3.960 -0.002 0.000 0.244 112 G C -0.082 174.609 174.900 -0.348 0.000 0.982 112 G CA 0.675 45.270 45.100 -0.843 0.000 0.641 112 G HN 0.393 nan 8.290 nan 0.000 0.527 113 F N -1.216 118.636 119.950 -0.164 0.000 2.643 113 F HA 0.679 5.205 4.527 -0.001 0.000 0.314 113 F C -0.369 175.312 175.800 -0.199 0.000 1.096 113 F CA -2.178 55.820 58.000 -0.004 0.000 0.953 113 F CB 0.761 39.747 39.000 -0.022 0.000 1.345 113 F HN -0.026 nan 8.300 nan 0.000 0.468 114 N N 1.598 120.345 118.700 0.079 0.000 2.434 114 N HA 0.116 4.855 4.740 -0.002 0.000 0.273 114 N C 0.789 176.269 175.510 -0.050 0.000 1.210 114 N CA -0.185 52.637 53.050 -0.379 0.000 0.992 114 N CB 0.247 38.570 38.487 -0.273 0.000 1.355 114 N HN 0.719 nan 8.380 nan 0.000 0.495 115 I N 4.549 125.030 120.570 -0.149 0.000 2.676 115 I HA -0.190 3.979 4.170 -0.002 0.000 0.259 115 I C 0.861 176.991 176.117 0.022 0.000 1.194 115 I CA 1.114 62.408 61.300 -0.010 0.000 1.473 115 I CB -0.323 37.657 38.000 -0.033 0.000 1.096 115 I HN 0.616 nan 8.210 nan 0.000 0.443 116 Y N -0.305 119.844 120.300 -0.251 0.000 2.242 116 Y HA -0.105 4.444 4.550 -0.002 0.000 0.291 116 Y C 2.615 178.296 175.900 -0.366 0.000 1.137 116 Y CA 1.087 59.038 58.100 -0.248 0.000 1.181 116 Y CB -1.276 37.066 38.460 -0.197 0.000 0.989 116 Y HN 0.006 nan 8.280 nan 0.000 0.527 117 V N -1.263 118.474 119.914 -0.296 0.000 2.379 117 V HA -0.223 3.896 4.120 -0.002 0.000 0.245 117 V C 2.541 178.163 176.094 -0.785 0.000 1.044 117 V CA 1.770 63.674 62.300 -0.660 0.000 1.036 117 V CB -0.988 30.516 31.823 -0.531 0.000 0.664 117 V HN 0.371 nan 8.190 nan 0.000 0.453 118 S N 0.220 115.426 115.700 -0.823 0.000 2.365 118 S HA -0.274 4.195 4.470 -0.002 0.000 0.225 118 S C 1.745 176.101 174.600 -0.406 0.000 1.039 118 S CA 2.107 59.810 58.200 -0.829 0.000 1.033 118 S CB -0.507 62.442 63.200 -0.417 0.000 0.887 118 S HN 0.651 nan 8.310 nan 0.000 0.447 119 D N 0.882 121.122 120.400 -0.268 0.000 2.218 119 D HA -0.027 4.612 4.640 -0.002 0.000 0.204 119 D C 1.655 177.850 176.300 -0.175 0.000 0.976 119 D CA 0.859 54.757 54.000 -0.170 0.000 0.853 119 D CB -0.134 40.585 40.800 -0.135 0.000 0.939 119 D HN 0.417 nan 8.370 nan 0.000 0.481 120 K N 0.094 120.340 120.400 -0.256 0.000 2.444 120 K HA 0.170 4.489 4.320 -0.002 0.000 0.193 120 K C 0.594 177.146 176.600 -0.080 0.000 1.024 120 K CA 0.015 56.200 56.287 -0.170 0.000 1.077 120 K CB 1.034 33.384 32.500 -0.249 0.000 0.833 120 K HN 0.235 nan 8.250 nan 0.000 0.517 121 I N 0.845 121.324 120.570 -0.152 0.000 2.441 121 I HA 0.054 4.222 4.170 -0.002 0.000 0.295 121 I C 0.475 176.555 176.117 -0.062 0.000 0.994 121 I CA -0.744 60.516 61.300 -0.067 0.000 1.144 121 I CB 1.906 39.830 38.000 -0.126 0.000 1.314 121 I HN -0.117 nan 8.210 nan 0.000 0.445 122 S N 4.909 120.598 115.700 -0.017 0.000 2.552 122 S HA 0.128 4.597 4.470 -0.002 0.000 0.289 122 S C 1.148 175.712 174.600 -0.060 0.000 1.304 122 S CA -0.309 57.877 58.200 -0.023 0.000 1.063 122 S CB 0.409 63.615 63.200 0.009 0.000 0.848 122 S HN 0.535 nan 8.310 nan 0.000 0.499 123 L N 3.909 125.062 121.223 -0.116 0.000 2.450 123 L HA -0.028 4.311 4.340 -0.002 0.000 0.224 123 L C 0.899 177.691 176.870 -0.131 0.000 1.149 123 L CA 0.636 55.331 54.840 -0.241 0.000 0.816 123 L CB -0.445 41.293 42.059 -0.535 0.000 0.932 123 L HN 0.586 nan 8.230 nan 0.000 0.449 124 N N -0.563 118.131 118.700 -0.009 0.000 2.200 124 N HA 0.056 4.795 4.740 -0.002 0.000 0.224 124 N C 0.069 175.596 175.510 0.027 0.000 1.179 124 N CA -0.358 52.727 53.050 0.059 0.000 0.877 124 N CB 0.227 38.782 38.487 0.115 0.000 1.072 124 N HN 0.256 nan 8.380 nan 0.000 0.519 125 R N 0.785 121.291 120.500 0.010 0.000 2.644 125 R HA 0.064 4.403 4.340 -0.002 0.000 0.265 125 R C 0.208 176.508 176.300 -0.000 0.000 0.985 125 R CA 0.141 56.249 56.100 0.014 0.000 1.097 125 R CB -0.063 30.252 30.300 0.026 0.000 0.931 125 R HN 0.076 nan 8.270 nan 0.000 0.419 126 S N 2.764 118.461 115.700 -0.004 0.000 2.632 126 S HA 0.540 5.009 4.470 -0.002 0.000 0.271 126 S C 0.032 174.589 174.600 -0.070 0.000 1.260 126 S CA -0.979 57.204 58.200 -0.028 0.000 1.010 126 S CB 0.876 64.068 63.200 -0.013 0.000 0.965 126 S HN 0.508 nan 8.310 nan 0.000 0.534 127 L N 1.233 122.375 121.223 -0.135 0.000 2.354 127 L HA 0.601 4.940 4.340 -0.002 0.000 0.264 127 L C -2.391 174.340 176.870 -0.231 0.000 1.008 127 L CA -2.603 52.069 54.840 -0.280 0.000 0.819 127 L CB 2.221 43.956 42.059 -0.541 0.000 1.339 127 L HN 0.519 nan 8.230 nan 0.000 0.420 128 P HA 0.012 nan 4.420 nan 0.000 0.271 128 P C -1.168 176.080 177.300 -0.087 0.000 1.218 128 P CA -0.160 62.884 63.100 -0.093 0.000 0.780 128 P CB 1.037 32.731 31.700 -0.009 0.000 0.901 129 D N 2.807 123.199 120.400 -0.013 0.000 2.522 129 D HA 0.091 4.729 4.640 -0.002 0.000 0.218 129 D C 0.966 177.305 176.300 0.065 0.000 1.149 129 D CA -0.519 53.498 54.000 0.030 0.000 0.981 129 D CB -0.748 40.079 40.800 0.046 0.000 1.041 129 D HN 0.319 nan 8.370 nan 0.000 0.518 130 I N -0.085 120.547 120.570 0.103 0.000 3.752 130 I HA 0.257 4.426 4.170 -0.002 0.000 0.313 130 I C 0.602 176.801 176.117 0.137 0.000 1.304 130 I CA -0.678 60.696 61.300 0.124 0.000 1.171 130 I CB -0.132 37.969 38.000 0.169 0.000 1.038 130 I HN -0.135 nan 8.210 nan 0.000 0.427 131 R N 0.489 121.072 120.500 0.139 0.000 2.801 131 R HA 0.157 4.496 4.340 -0.002 0.000 0.273 131 R C -0.035 176.356 176.300 0.151 0.000 1.080 131 R CA -0.450 55.753 56.100 0.171 0.000 1.197 131 R CB 0.253 30.665 30.300 0.187 0.000 1.109 131 R HN 0.309 nan 8.270 nan 0.000 0.535 132 H N 1.094 120.233 119.070 0.115 0.000 2.732 132 H HA 0.059 4.614 4.556 -0.002 0.000 0.351 132 H C -1.656 173.723 175.328 0.085 0.000 1.090 132 H CA -1.358 54.746 56.048 0.093 0.000 1.431 132 H CB 1.145 30.965 29.762 0.096 0.000 1.447 132 H HN 0.287 nan 8.280 nan 0.000 0.582 133 P HA -0.189 nan 4.420 nan 0.000 0.217 133 P C 0.430 177.737 177.300 0.012 0.000 1.148 133 P CA 1.819 64.833 63.100 -0.143 0.000 0.834 133 P CB 0.175 31.739 31.700 -0.226 0.000 0.783 134 N N -1.714 117.079 118.700 0.155 0.000 2.331 134 N HA -0.108 4.631 4.740 -0.002 0.000 0.180 134 N C 1.386 177.001 175.510 0.175 0.000 1.019 134 N CA 0.519 53.690 53.050 0.201 0.000 0.881 134 N CB -0.426 38.245 38.487 0.307 0.000 0.972 134 N HN 0.157 nan 8.380 nan 0.000 0.435 135 c N 0.819 119.550 118.600 0.217 0.000 2.413 135 c HA -0.071 4.498 4.570 -0.002 0.000 0.277 135 c C 2.474 176.719 174.090 0.258 0.000 1.265 135 c CA 0.452 56.928 56.329 0.245 0.000 1.752 135 c CB -1.273 41.397 42.510 0.267 0.000 1.998 135 c HN 0.523 nan 8.230 nan 0.000 0.489 136 N N 0.858 119.642 118.700 0.139 0.000 2.364 136 N HA -0.086 4.653 4.740 -0.002 0.000 0.183 136 N C 1.686 177.155 175.510 -0.069 0.000 1.022 136 N CA 1.281 54.300 53.050 -0.051 0.000 0.883 136 N CB -0.040 38.377 38.487 -0.116 0.000 0.965 136 N HN 0.504 nan 8.380 nan 0.000 0.438 137 S N -0.018 115.702 115.700 0.033 0.000 2.439 137 S HA 0.071 4.540 4.470 -0.002 0.000 0.224 137 S C 0.728 175.351 174.600 0.040 0.000 1.029 137 S CA 0.168 58.381 58.200 0.023 0.000 0.946 137 S CB 0.306 63.519 63.200 0.022 0.000 0.797 137 S HN 0.150 nan 8.310 nan 0.000 0.504 138 K N 2.083 122.518 120.400 0.059 0.000 2.494 138 K HA 0.164 4.483 4.320 -0.002 0.000 0.273 138 K C 0.338 176.830 176.600 -0.180 0.000 0.970 138 K CA 0.827 57.057 56.287 -0.094 0.000 0.963 138 K CB 0.274 32.720 32.500 -0.090 0.000 0.913 138 K HN 0.169 nan 8.250 nan 0.000 0.502 139 R N 1.463 121.695 120.500 -0.445 0.000 2.808 139 R HA 0.450 4.789 4.340 -0.002 0.000 0.272 139 R C -0.978 174.960 176.300 -0.602 0.000 0.995 139 R CA -0.888 55.032 56.100 -0.300 0.000 0.917 139 R CB 1.491 31.744 30.300 -0.078 0.000 1.217 139 R HN 0.515 nan 8.270 nan 0.000 0.471 140 Y N -0.186 120.250 120.300 0.227 0.000 2.638 140 Y HA 0.380 4.930 4.550 -0.000 0.000 0.339 140 Y C 0.338 176.393 175.900 0.258 0.000 1.084 140 Y CA -1.119 57.100 58.100 0.199 0.000 1.068 140 Y CB 1.068 39.607 38.460 0.132 0.000 1.294 140 Y HN 0.249 nan 8.280 nan 0.000 0.480 141 L N 1.883 123.315 121.223 0.348 0.000 2.615 141 L HA -0.109 4.230 4.340 -0.002 0.000 0.284 141 L C 1.646 178.753 176.870 0.395 0.000 1.237 141 L CA 0.598 55.596 54.840 0.264 0.000 0.905 141 L CB 0.418 42.581 42.059 0.173 0.000 1.149 141 L HN 0.858 nan 8.230 nan 0.000 0.499 142 E N 1.521 121.863 120.200 0.235 0.000 2.110 142 E HA -0.117 4.232 4.350 -0.002 0.000 0.193 142 E C -0.020 176.748 176.600 0.281 0.000 0.988 142 E CA 0.902 57.406 56.400 0.173 0.000 0.804 142 E CB 0.326 30.040 29.700 0.024 0.000 0.745 142 E HN 0.674 nan 8.360 nan 0.000 0.458 143 T N 1.316 115.993 114.554 0.205 0.000 2.756 143 T HA 0.499 4.848 4.350 -0.002 0.000 0.290 143 T C -0.487 174.291 174.700 0.130 0.000 0.985 143 T CA -0.427 61.771 62.100 0.163 0.000 0.955 143 T CB 1.122 70.043 68.868 0.088 0.000 0.930 143 T HN 0.034 nan 8.240 nan 0.000 0.451 144 L N 4.554 125.836 121.223 0.098 0.000 2.333 144 L HA 0.621 4.960 4.340 -0.002 0.000 0.263 144 L C -1.978 174.865 176.870 -0.045 0.000 1.014 144 L CA -2.485 52.346 54.840 -0.014 0.000 0.820 144 L CB 2.128 44.103 42.059 -0.140 0.000 1.352 144 L HN 0.402 nan 8.230 nan 0.000 0.421 145 P HA 0.147 nan 4.420 nan 0.000 0.275 145 P C -1.395 175.843 177.300 -0.103 0.000 1.227 145 P CA -0.491 62.570 63.100 -0.066 0.000 0.781 145 P CB 0.563 32.227 31.700 -0.059 0.000 0.906 146 N N 0.643 119.294 118.700 -0.081 0.000 2.399 146 N HA 0.300 5.039 4.740 -0.002 0.000 0.250 146 N C -0.369 175.071 175.510 -0.117 0.000 1.272 146 N CA -0.282 52.710 53.050 -0.098 0.000 0.928 146 N CB 0.329 38.780 38.487 -0.060 0.000 1.158 146 N HN 0.400 nan 8.380 nan 0.000 0.463 147 T N -0.906 113.567 114.554 -0.135 0.000 2.909 147 T HA 0.454 4.803 4.350 -0.002 0.000 0.299 147 T C -1.264 173.354 174.700 -0.137 0.000 1.073 147 T CA -0.791 61.218 62.100 -0.152 0.000 0.999 147 T CB 0.548 69.294 68.868 -0.204 0.000 1.098 147 T HN 0.458 nan 8.240 nan 0.000 0.477 148 S N 3.827 119.431 115.700 -0.160 0.000 2.420 148 S HA 0.483 4.952 4.470 -0.002 0.000 0.313 148 S C 0.043 174.509 174.600 -0.223 0.000 1.079 148 S CA -0.579 57.526 58.200 -0.158 0.000 1.104 148 S CB -0.108 63.002 63.200 -0.151 0.000 0.969 148 S HN 0.588 nan 8.310 nan 0.000 0.471 149 I N 4.449 124.923 120.570 -0.159 0.000 2.322 149 I HA 0.224 4.393 4.170 -0.002 0.000 0.292 149 I C -0.766 175.246 176.117 -0.175 0.000 1.060 149 I CA -0.414 60.790 61.300 -0.160 0.000 1.309 149 I CB 0.475 38.448 38.000 -0.044 0.000 1.415 149 I HN 0.397 nan 8.210 nan 0.000 0.492 150 I N 8.332 128.727 120.570 -0.291 0.000 2.321 150 I HA 0.323 4.492 4.170 -0.002 0.000 0.291 150 I C 0.020 176.102 176.117 -0.058 0.000 0.998 150 I CA -0.150 61.029 61.300 -0.202 0.000 1.227 150 I CB 0.994 38.790 38.000 -0.340 0.000 1.368 150 I HN 0.339 nan 8.210 nan 0.000 0.466 151 I N 9.092 129.671 120.570 0.015 0.000 2.437 151 I HA 0.331 4.500 4.170 -0.002 0.000 0.279 151 I C -2.333 173.875 176.117 0.152 0.000 1.028 151 I CA -1.716 59.621 61.300 0.062 0.000 1.142 151 I CB 1.503 39.520 38.000 0.029 0.000 1.266 151 I HN 0.328 nan 8.210 nan 0.000 0.461 152 P HA 0.375 nan 4.420 nan 0.000 0.282 152 P C -1.133 176.283 177.300 0.193 0.000 1.249 152 P CA -0.113 63.044 63.100 0.095 0.000 0.806 152 P CB 1.182 32.907 31.700 0.042 0.000 0.984 153 F N -0.384 119.591 119.950 0.041 0.000 2.668 153 F HA 0.680 5.206 4.527 -0.002 0.000 0.309 153 F C -1.802 174.065 175.800 0.112 0.000 1.117 153 F CA -1.205 56.834 58.000 0.065 0.000 0.951 153 F CB 1.581 40.606 39.000 0.042 0.000 1.323 153 F HN 0.389 nan 8.300 nan 0.000 0.451 154 H N 1.327 120.520 119.070 0.206 0.000 3.181 154 H HA 0.369 4.924 4.556 -0.002 0.000 0.331 154 H C -0.676 174.767 175.328 0.192 0.000 0.988 154 H CA -0.612 55.471 56.048 0.058 0.000 1.449 154 H CB 0.904 30.576 29.762 -0.151 0.000 1.749 154 H HN 0.848 nan 8.280 nan 0.000 0.501 155 N N 2.753 121.335 118.700 -0.196 0.000 2.716 155 N HA -0.249 4.490 4.740 -0.002 0.000 0.250 155 N C -0.679 174.902 175.510 0.117 0.000 1.033 155 N CA 0.565 53.546 53.050 -0.115 0.000 0.727 155 N CB -0.256 38.068 38.487 -0.272 0.000 0.950 155 N HN 0.605 nan 8.380 nan 0.000 0.541 156 E N 0.366 120.710 120.200 0.240 0.000 2.349 156 E HA 0.427 4.775 4.350 -0.002 0.000 0.265 156 E C 0.796 177.554 176.600 0.263 0.000 1.064 156 E CA -0.077 56.475 56.400 0.254 0.000 0.886 156 E CB 0.765 30.611 29.700 0.244 0.000 1.036 156 E HN 0.303 nan 8.360 nan 0.000 0.413 157 G N 2.898 111.833 108.800 0.226 0.000 2.554 157 G HA2 -0.140 3.819 3.960 -0.002 0.000 0.238 157 G HA3 -0.140 3.819 3.960 -0.002 0.000 0.238 157 G C 0.493 175.468 174.900 0.125 0.000 1.259 157 G CA -0.367 44.836 45.100 0.171 0.000 0.843 157 G HN 0.758 nan 8.290 nan 0.000 0.582 158 W N 1.332 122.477 121.300 -0.258 0.000 2.353 158 W HA -0.214 4.445 4.660 -0.002 0.000 0.319 158 W C 2.354 178.751 176.519 -0.203 0.000 1.207 158 W CA 2.280 59.468 57.345 -0.262 0.000 1.291 158 W CB -0.677 28.514 29.460 -0.448 0.000 1.159 158 W HN 0.633 nan 8.180 nan 0.000 0.478 159 S N 0.916 116.576 115.700 -0.067 0.000 2.355 159 S HA -0.230 4.239 4.470 -0.002 0.000 0.222 159 S C 2.114 176.602 174.600 -0.187 0.000 1.031 159 S CA 1.944 60.037 58.200 -0.177 0.000 0.993 159 S CB -1.216 61.951 63.200 -0.055 0.000 0.859 159 S HN 0.327 nan 8.310 nan 0.000 0.453 160 S N 2.575 118.262 115.700 -0.022 0.000 2.383 160 S HA -0.066 4.403 4.470 -0.002 0.000 0.229 160 S C 1.839 176.382 174.600 -0.094 0.000 1.030 160 S CA 1.149 59.363 58.200 0.023 0.000 1.002 160 S CB -0.887 62.452 63.200 0.232 0.000 0.829 160 S HN 0.427 nan 8.310 nan 0.000 0.467 161 L N 0.701 121.824 121.223 -0.166 0.000 2.044 161 L HA 0.216 4.555 4.340 -0.002 0.000 0.205 161 L C 2.160 178.805 176.870 -0.375 0.000 1.075 161 L CA 1.409 56.083 54.840 -0.277 0.000 0.747 161 L CB -0.862 40.967 42.059 -0.383 0.000 0.903 161 L HN 0.237 nan 8.230 nan 0.000 0.435 162 L N -0.222 120.672 121.223 -0.548 0.000 2.131 162 L HA -0.131 4.208 4.340 -0.002 0.000 0.210 162 L C 2.760 179.386 176.870 -0.407 0.000 1.092 162 L CA 1.639 56.129 54.840 -0.583 0.000 0.759 162 L CB -0.806 40.697 42.059 -0.927 0.000 0.903 162 L HN 0.323 nan 8.230 nan 0.000 0.435 163 R N -1.418 118.880 120.500 -0.336 0.000 2.115 163 R HA -0.120 4.219 4.340 -0.002 0.000 0.230 163 R C 2.071 178.281 176.300 -0.150 0.000 1.111 163 R CA 1.605 57.566 56.100 -0.231 0.000 0.976 163 R CB -0.135 30.075 30.300 -0.150 0.000 0.870 163 R HN 0.293 nan 8.270 nan 0.000 0.445 164 T N 0.149 114.603 114.554 -0.167 0.000 2.674 164 T HA -0.122 4.227 4.350 -0.002 0.000 0.265 164 T C 1.792 176.406 174.700 -0.143 0.000 1.039 164 T CA 1.654 63.657 62.100 -0.162 0.000 1.150 164 T CB -0.217 68.545 68.868 -0.176 0.000 0.864 164 T HN 0.030 nan 8.240 nan 0.000 0.427 165 V N 1.173 121.001 119.914 -0.143 0.000 2.343 165 V HA -0.222 3.897 4.120 -0.002 0.000 0.247 165 V C 2.327 178.364 176.094 -0.095 0.000 1.051 165 V CA 1.628 63.852 62.300 -0.126 0.000 1.036 165 V CB -0.801 30.930 31.823 -0.155 0.000 0.654 165 V HN 0.649 nan 8.190 nan 0.000 0.451 166 H N 0.573 119.504 119.070 -0.230 0.000 2.321 166 H HA -0.148 4.407 4.556 -0.002 0.000 0.300 166 H C 2.635 177.886 175.328 -0.128 0.000 1.087 166 H CA 1.808 57.741 56.048 -0.192 0.000 1.319 166 H CB -0.046 29.628 29.762 -0.146 0.000 1.379 166 H HN 0.620 nan 8.280 nan 0.000 0.501 167 S N 0.578 116.277 115.700 -0.001 0.000 2.383 167 S HA -0.125 4.344 4.470 -0.002 0.000 0.229 167 S C 2.306 176.867 174.600 -0.065 0.000 1.030 167 S CA 1.463 59.628 58.200 -0.058 0.000 1.002 167 S CB -0.897 62.225 63.200 -0.130 0.000 0.829 167 S HN 0.111 nan 8.310 nan 0.000 0.467 168 V N 1.869 121.738 119.914 -0.075 0.000 2.379 168 V HA -0.023 4.096 4.120 -0.002 0.000 0.245 168 V C 2.574 178.697 176.094 0.049 0.000 1.044 168 V CA 1.579 63.886 62.300 0.012 0.000 1.036 168 V CB -0.789 31.029 31.823 -0.007 0.000 0.664 168 V HN 0.455 nan 8.190 nan 0.000 0.453 169 L N 0.163 121.363 121.223 -0.037 0.000 2.056 169 L HA -0.158 4.180 4.340 -0.002 0.000 0.207 169 L C 2.054 178.919 176.870 -0.007 0.000 1.078 169 L CA 1.982 56.791 54.840 -0.052 0.000 0.749 169 L CB -0.619 41.329 42.059 -0.186 0.000 0.901 169 L HN 0.444 nan 8.230 nan 0.000 0.433 170 N N -0.600 118.097 118.700 -0.006 0.000 2.422 170 N HA 0.003 4.742 4.740 -0.002 0.000 0.181 170 N C 1.006 176.557 175.510 0.069 0.000 1.080 170 N CA 0.153 53.219 53.050 0.027 0.000 0.893 170 N CB 0.312 38.812 38.487 0.023 0.000 0.973 170 N HN 0.251 nan 8.380 nan 0.000 0.456 171 R N -0.160 120.405 120.500 0.108 0.000 2.565 171 R HA 0.276 4.615 4.340 -0.002 0.000 0.347 171 R C -0.549 175.916 176.300 0.275 0.000 1.010 171 R CA 0.023 56.230 56.100 0.179 0.000 1.126 171 R CB 1.117 31.518 30.300 0.168 0.000 1.331 171 R HN -0.070 nan 8.270 nan 0.000 0.552 172 S N 2.092 117.915 115.700 0.204 0.000 2.519 172 S HA 0.383 4.852 4.470 -0.002 0.000 0.309 172 S C -2.613 172.003 174.600 0.027 0.000 1.100 172 S CA -1.332 56.932 58.200 0.107 0.000 1.059 172 S CB 2.331 65.629 63.200 0.163 0.000 1.008 172 S HN -0.094 nan 8.310 nan 0.000 0.478 173 P HA 0.112 nan 4.420 nan 0.000 0.264 173 P C -1.652 175.660 177.300 0.020 0.000 1.229 173 P CA -1.063 62.066 63.100 0.049 0.000 0.780 173 P CB 0.168 31.922 31.700 0.089 0.000 0.808 174 P HA -0.278 nan 4.420 nan 0.000 0.218 174 P C 1.200 178.513 177.300 0.021 0.000 1.154 174 P CA 1.865 64.983 63.100 0.030 0.000 0.872 174 P CB 0.047 31.772 31.700 0.041 0.000 0.790 175 E N 0.342 120.573 120.200 0.052 0.000 2.160 175 E HA -0.163 4.185 4.350 -0.002 0.000 0.195 175 E C 2.119 178.724 176.600 0.007 0.000 0.991 175 E CA 1.010 57.441 56.400 0.053 0.000 0.810 175 E CB -1.185 28.585 29.700 0.117 0.000 0.742 175 E HN 0.273 nan 8.360 nan 0.000 0.466 176 L N 1.123 122.318 121.223 -0.047 0.000 2.492 176 L HA 0.084 4.423 4.340 -0.002 0.000 0.223 176 L C 0.344 177.130 176.870 -0.140 0.000 1.132 176 L CA -0.098 54.653 54.840 -0.148 0.000 0.850 176 L CB 0.518 42.380 42.059 -0.328 0.000 0.966 176 L HN -0.008 nan 8.230 nan 0.000 0.454 177 V N 0.476 120.336 119.914 -0.090 0.000 2.318 177 V HA 0.281 4.399 4.120 -0.002 0.000 0.271 177 V C 1.093 177.159 176.094 -0.046 0.000 1.030 177 V CA 0.068 62.324 62.300 -0.073 0.000 0.844 177 V CB 1.027 32.825 31.823 -0.041 0.000 1.015 177 V HN 0.203 nan 8.190 nan 0.000 0.460 178 A N 4.630 127.417 122.820 -0.055 0.000 1.929 178 A HA 0.096 4.415 4.320 -0.002 0.000 0.216 178 A C 0.787 178.356 177.584 -0.026 0.000 1.176 178 A CA 1.255 53.270 52.037 -0.036 0.000 0.628 178 A CB 0.051 19.025 19.000 -0.042 0.000 0.816 178 A HN 0.931 nan 8.150 nan 0.000 0.444 179 E N -1.706 118.474 120.200 -0.034 0.000 2.389 179 E HA 0.474 4.823 4.350 -0.002 0.000 0.281 179 E C -1.799 174.783 176.600 -0.030 0.000 1.072 179 E CA -0.766 55.622 56.400 -0.021 0.000 0.845 179 E CB 0.303 29.993 29.700 -0.016 0.000 1.239 179 E HN 0.112 nan 8.360 nan 0.000 0.434 180 I N 2.071 122.633 120.570 -0.013 0.000 2.355 180 I HA 0.335 4.504 4.170 -0.002 0.000 0.288 180 I C -0.768 175.348 176.117 -0.001 0.000 0.999 180 I CA -1.177 60.113 61.300 -0.017 0.000 1.163 180 I CB 1.782 39.775 38.000 -0.012 0.000 1.316 180 I HN 0.318 nan 8.210 nan 0.000 0.454 181 V N 7.464 127.372 119.914 -0.011 0.000 2.334 181 V HA 0.378 4.497 4.120 -0.002 0.000 0.281 181 V C 0.085 176.211 176.094 0.053 0.000 1.016 181 V CA -0.584 61.727 62.300 0.019 0.000 0.832 181 V CB 1.397 33.220 31.823 0.001 0.000 0.999 181 V HN 0.485 nan 8.190 nan 0.000 0.439 182 L N 5.463 126.752 121.223 0.110 0.000 2.265 182 L HA 0.559 4.898 4.340 -0.002 0.000 0.288 182 L C -0.441 176.563 176.870 0.224 0.000 1.058 182 L CA -0.588 54.389 54.840 0.227 0.000 0.809 182 L CB 1.381 43.606 42.059 0.277 0.000 1.179 182 L HN 0.356 nan 8.230 nan 0.000 0.429 183 V N 1.713 121.715 119.914 0.148 0.000 2.334 183 V HA 0.148 4.267 4.120 -0.002 0.000 0.281 183 V C -0.195 175.647 176.094 -0.421 0.000 1.016 183 V CA -0.612 61.664 62.300 -0.040 0.000 0.832 183 V CB 1.555 33.373 31.823 -0.007 0.000 0.999 183 V HN 0.646 nan 8.190 nan 0.000 0.439 184 D N 3.570 123.627 120.400 -0.571 0.000 2.325 184 D HA 0.073 4.712 4.640 -0.002 0.000 0.251 184 D C -0.135 175.901 176.300 -0.440 0.000 1.196 184 D CA -0.099 53.294 54.000 -1.012 0.000 0.866 184 D CB 1.191 41.713 40.800 -0.464 0.000 1.101 184 D HN 0.573 nan 8.370 nan 0.000 0.476 185 D N 4.123 124.295 120.400 -0.380 0.000 2.563 185 D HA 0.054 4.693 4.640 -0.002 0.000 0.222 185 D C -0.149 176.268 176.300 0.194 0.000 1.145 185 D CA -0.596 53.367 54.000 -0.061 0.000 1.001 185 D CB -1.014 39.744 40.800 -0.071 0.000 1.049 185 D HN 0.364 nan 8.370 nan 0.000 0.515 186 F N 1.418 121.340 119.950 -0.047 0.000 3.004 186 F HA -0.296 4.230 4.527 -0.002 0.000 0.264 186 F C -0.063 175.762 175.800 0.042 0.000 0.979 186 F CA 0.238 58.244 58.000 0.011 0.000 0.896 186 F CB -1.764 37.254 39.000 0.030 0.000 0.813 186 F HN 0.065 nan 8.300 nan 0.000 0.804 187 S N 1.033 116.684 115.700 -0.080 0.000 2.562 187 S HA 0.194 4.662 4.470 -0.002 0.000 0.281 187 S C 1.102 175.553 174.600 -0.248 0.000 1.333 187 S CA 0.159 58.248 58.200 -0.183 0.000 1.052 187 S CB 0.829 63.988 63.200 -0.069 0.000 0.884 187 S HN 0.540 nan 8.310 nan 0.000 0.506 188 D N 0.722 120.984 120.400 -0.230 0.000 2.407 188 D HA 0.020 4.659 4.640 -0.002 0.000 0.208 188 D C 0.126 176.334 176.300 -0.153 0.000 1.083 188 D CA -0.198 53.684 54.000 -0.197 0.000 0.844 188 D CB 0.254 40.971 40.800 -0.139 0.000 0.967 188 D HN 0.125 nan 8.370 nan 0.000 0.506 189 R N 1.530 121.923 120.500 -0.179 0.000 2.442 189 R HA 0.091 4.430 4.340 -0.002 0.000 0.291 189 R C 0.809 176.959 176.300 -0.250 0.000 1.069 189 R CA -0.034 55.940 56.100 -0.210 0.000 1.022 189 R CB 0.761 30.865 30.300 -0.325 0.000 0.976 189 R HN 0.220 nan 8.270 nan 0.000 0.443 190 E N 1.895 122.009 120.200 -0.142 0.000 2.110 190 E HA -0.192 4.157 4.350 -0.002 0.000 0.193 190 E C 1.593 178.153 176.600 -0.066 0.000 0.988 190 E CA 1.590 57.940 56.400 -0.085 0.000 0.804 190 E CB -0.183 29.499 29.700 -0.030 0.000 0.745 190 E HN 0.692 nan 8.360 nan 0.000 0.458 191 H N -0.841 118.238 119.070 0.016 0.000 2.518 191 H HA -0.029 4.526 4.556 -0.002 0.000 0.289 191 H C 1.353 176.806 175.328 0.210 0.000 1.051 191 H CA 0.561 56.632 56.048 0.038 0.000 1.280 191 H CB -0.120 29.645 29.762 0.005 0.000 1.380 191 H HN -0.015 nan 8.280 nan 0.000 0.566 192 L N 0.546 121.672 121.223 -0.160 0.000 2.612 192 L HA 0.197 4.536 4.340 -0.002 0.000 0.230 192 L C 1.016 177.950 176.870 0.107 0.000 1.140 192 L CA 0.541 55.397 54.840 0.027 0.000 0.896 192 L CB -0.473 41.581 42.059 -0.008 0.000 1.065 192 L HN 0.336 nan 8.230 nan 0.000 0.447 193 K N -1.086 119.359 120.400 0.075 0.000 4.447 193 K HA 0.176 4.495 4.320 -0.002 0.000 0.186 193 K C 1.414 178.079 176.600 0.108 0.000 1.136 193 K CA -0.717 55.614 56.287 0.074 0.000 1.893 193 K CB 0.129 32.641 32.500 0.020 0.000 2.651 193 K HN -0.328 nan 8.250 nan 0.000 0.552 194 K N 1.208 121.655 120.400 0.079 0.000 2.020 194 K HA -0.097 4.222 4.320 -0.002 0.000 0.212 194 K C -0.760 175.922 176.600 0.137 0.000 1.050 194 K CA 1.868 58.208 56.287 0.089 0.000 0.929 194 K CB -1.445 31.088 32.500 0.055 0.000 0.714 194 K HN 0.070 nan 8.250 nan 0.000 0.443 195 P HA -0.186 nan 4.420 nan 0.000 0.215 195 P C 1.553 179.108 177.300 0.425 0.000 1.163 195 P CA 1.009 64.223 63.100 0.189 0.000 0.894 195 P CB -0.057 31.652 31.700 0.015 0.000 0.791 196 L N 0.082 121.594 121.223 0.482 0.000 2.012 196 L HA -0.214 4.125 4.340 -0.002 0.000 0.210 196 L C 2.106 179.166 176.870 0.316 0.000 1.073 196 L CA 1.946 57.040 54.840 0.424 0.000 0.748 196 L CB -1.357 40.856 42.059 0.257 0.000 0.891 196 L HN -0.027 nan 8.230 nan 0.000 0.431 197 E N -0.699 119.646 120.200 0.241 0.000 2.058 197 E HA -0.234 4.115 4.350 -0.002 0.000 0.194 197 E C 1.852 178.566 176.600 0.191 0.000 0.997 197 E CA 1.457 57.969 56.400 0.188 0.000 0.801 197 E CB -0.252 29.530 29.700 0.137 0.000 0.746 197 E HN 0.566 nan 8.360 nan 0.000 0.450 198 D N -0.004 120.515 120.400 0.198 0.000 2.117 198 D HA -0.173 4.465 4.640 -0.002 0.000 0.197 198 D C 1.802 178.221 176.300 0.197 0.000 0.987 198 D CA 0.978 55.075 54.000 0.162 0.000 0.829 198 D CB -0.331 40.555 40.800 0.143 0.000 0.961 198 D HN 0.189 nan 8.370 nan 0.000 0.460 199 Y N 0.871 121.301 120.300 0.218 0.000 2.145 199 Y HA -0.170 4.378 4.550 -0.002 0.000 0.286 199 Y C 2.216 178.284 175.900 0.281 0.000 1.145 199 Y CA 1.323 59.586 58.100 0.271 0.000 1.148 199 Y CB -0.047 38.647 38.460 0.390 0.000 0.981 199 Y HN -0.170 nan 8.280 nan 0.000 0.507 200 M N -0.393 119.468 119.600 0.434 0.000 2.394 200 M HA 0.000 4.479 4.480 -0.002 0.000 0.264 200 M C 2.282 178.715 176.300 0.221 0.000 1.073 200 M CA 1.147 56.675 55.300 0.381 0.000 1.111 200 M CB -1.611 31.147 32.600 0.263 0.000 1.401 200 M HN 0.427 nan 8.290 nan 0.000 0.448 201 A N 0.045 122.936 122.820 0.119 0.000 2.125 201 A HA -0.057 4.262 4.320 -0.002 0.000 0.219 201 A C 2.102 179.645 177.584 -0.068 0.000 1.156 201 A CA 0.912 52.971 52.037 0.037 0.000 0.671 201 A CB -0.784 18.232 19.000 0.028 0.000 0.794 201 A HN 0.496 nan 8.150 nan 0.000 0.459 202 L N -1.746 119.356 121.223 -0.201 0.000 2.599 202 L HA 0.134 4.473 4.340 -0.002 0.000 0.230 202 L C -0.478 175.931 176.870 -0.768 0.000 1.141 202 L CA 0.073 54.609 54.840 -0.507 0.000 0.877 202 L CB -0.098 41.517 42.059 -0.740 0.000 1.009 202 L HN 0.307 nan 8.230 nan 0.000 0.447 203 F N -0.813 119.091 119.950 -0.076 0.000 2.513 203 F HA 0.345 4.871 4.527 -0.002 0.000 0.358 203 F C -1.607 174.175 175.800 -0.029 0.000 1.118 203 F CA -2.139 55.825 58.000 -0.060 0.000 1.037 203 F CB 0.859 39.823 39.000 -0.059 0.000 1.276 203 F HN -0.251 nan 8.300 nan 0.000 0.446 204 P HA -0.230 nan 4.420 nan 0.000 0.216 204 P C 1.638 178.976 177.300 0.064 0.000 1.154 204 P CA 1.954 65.082 63.100 0.047 0.000 0.865 204 P CB 0.147 31.858 31.700 0.019 0.000 0.789 205 S N -1.977 113.770 115.700 0.078 0.000 2.515 205 S HA -0.003 4.465 4.470 -0.002 0.000 0.231 205 S C 0.832 175.465 174.600 0.056 0.000 0.987 205 S CA 0.225 58.458 58.200 0.055 0.000 0.936 205 S CB -1.095 62.131 63.200 0.044 0.000 0.766 205 S HN -0.113 nan 8.310 nan 0.000 0.528 206 V N 2.168 122.136 119.914 0.090 0.000 2.567 206 V HA 0.567 4.686 4.120 -0.002 0.000 0.289 206 V C 0.198 176.342 176.094 0.083 0.000 1.049 206 V CA -0.732 61.616 62.300 0.081 0.000 0.969 206 V CB 1.295 33.183 31.823 0.109 0.000 0.995 206 V HN 0.471 nan 8.190 nan 0.000 0.471 207 R N 3.942 124.484 120.500 0.071 0.000 2.651 207 R HA 0.626 4.965 4.340 -0.002 0.000 0.278 207 R C -1.868 174.485 176.300 0.089 0.000 1.010 207 R CA -0.695 55.449 56.100 0.073 0.000 0.896 207 R CB 1.832 32.163 30.300 0.051 0.000 1.211 207 R HN 0.703 nan 8.270 nan 0.000 0.456 208 I N 4.644 125.275 120.570 0.102 0.000 2.378 208 I HA 0.354 4.523 4.170 -0.002 0.000 0.291 208 I C -0.864 175.312 176.117 0.098 0.000 0.992 208 I CA -1.086 60.292 61.300 0.131 0.000 1.154 208 I CB 1.790 39.886 38.000 0.160 0.000 1.315 208 I HN 0.399 nan 8.210 nan 0.000 0.448 209 L N 7.433 128.709 121.223 0.087 0.000 2.362 209 L HA 0.580 4.919 4.340 -0.002 0.000 0.275 209 L C -0.736 176.152 176.870 0.029 0.000 0.998 209 L CA -0.191 54.681 54.840 0.054 0.000 0.820 209 L CB 1.459 43.545 42.059 0.045 0.000 1.270 209 L HN 0.512 nan 8.230 nan 0.000 0.415 210 R N 1.762 122.281 120.500 0.031 0.000 2.637 210 R HA 0.671 5.010 4.340 -0.002 0.000 0.291 210 R C -0.536 175.786 176.300 0.036 0.000 0.963 210 R CA -0.725 55.386 56.100 0.018 0.000 0.901 210 R CB 1.765 32.089 30.300 0.040 0.000 1.160 210 R HN 0.740 nan 8.270 nan 0.000 0.457 211 T N -0.773 113.806 114.554 0.042 0.000 2.882 211 T HA 0.202 4.551 4.350 -0.002 0.000 0.287 211 T C 0.732 175.500 174.700 0.114 0.000 1.014 211 T CA -0.789 61.341 62.100 0.050 0.000 1.049 211 T CB 1.236 70.117 68.868 0.021 0.000 1.001 211 T HN 0.384 nan 8.240 nan 0.000 0.525 212 K N 0.535 120.965 120.400 0.051 0.000 2.305 212 K HA 0.171 4.489 4.320 -0.002 0.000 0.199 212 K C 0.585 177.131 176.600 -0.091 0.000 1.047 212 K CA 0.722 57.048 56.287 0.065 0.000 0.976 212 K CB -0.019 32.488 32.500 0.012 0.000 0.765 212 K HN 0.811 nan 8.250 nan 0.000 0.474 213 K N -1.484 118.689 120.400 -0.378 0.000 2.507 213 K HA 0.436 4.754 4.320 -0.002 0.000 0.284 213 K C -1.156 174.997 176.600 -0.745 0.000 1.038 213 K CA -1.312 54.272 56.287 -1.172 0.000 0.903 213 K CB 0.657 32.740 32.500 -0.696 0.000 1.531 213 K HN -0.332 nan 8.250 nan 0.000 0.430 214 R N 1.313 121.386 120.500 -0.711 0.000 2.404 214 R HA 0.042 4.381 4.340 -0.002 0.000 0.315 214 R C -0.023 176.167 176.300 -0.184 0.000 1.032 214 R CA 0.599 56.569 56.100 -0.217 0.000 0.992 214 R CB 0.136 30.367 30.300 -0.115 0.000 0.959 214 R HN 0.717 nan 8.270 nan 0.000 0.428 215 E N 2.719 122.841 120.200 -0.130 0.000 2.372 215 E HA 0.204 4.553 4.350 -0.002 0.000 0.201 215 E C 0.396 176.934 176.600 -0.104 0.000 0.938 215 E CA 0.817 57.154 56.400 -0.106 0.000 0.944 215 E CB 0.448 30.103 29.700 -0.074 0.000 0.937 215 E HN 0.859 nan 8.360 nan 0.000 0.495 216 G N 1.601 110.321 108.800 -0.134 0.000 2.663 216 G HA2 -0.192 3.767 3.960 -0.002 0.000 0.686 216 G HA3 -0.192 3.767 3.960 -0.002 0.000 0.686 216 G C 0.526 175.347 174.900 -0.132 0.000 1.246 216 G CA -0.153 44.864 45.100 -0.140 0.000 0.795 216 G HN 0.150 nan 8.290 nan 0.000 0.627 217 L N 0.162 121.306 121.223 -0.131 0.000 2.042 217 L HA 0.084 4.423 4.340 -0.002 0.000 0.210 217 L C 2.627 179.372 176.870 -0.209 0.000 1.076 217 L CA 2.614 57.372 54.840 -0.137 0.000 0.749 217 L CB -0.809 41.191 42.059 -0.100 0.000 0.893 217 L HN 0.648 nan 8.230 nan 0.000 0.432 218 I N 0.238 120.643 120.570 -0.276 0.000 2.076 218 I HA -0.237 3.932 4.170 -0.002 0.000 0.237 218 I C 2.927 178.922 176.117 -0.204 0.000 1.059 218 I CA 1.754 62.806 61.300 -0.413 0.000 1.317 218 I CB -0.765 37.005 38.000 -0.384 0.000 1.037 218 I HN 0.198 nan 8.210 nan 0.000 0.398 219 R N -0.320 120.120 120.500 -0.100 0.000 2.120 219 R HA -0.106 4.233 4.340 -0.002 0.000 0.234 219 R C 2.227 178.539 176.300 0.020 0.000 1.123 219 R CA 1.725 57.823 56.100 -0.004 0.000 0.975 219 R CB -0.543 29.750 30.300 -0.012 0.000 0.866 219 R HN 0.404 nan 8.270 nan 0.000 0.446 220 T N 0.329 114.867 114.554 -0.028 0.000 2.867 220 T HA -0.071 4.278 4.350 -0.002 0.000 0.268 220 T C 1.688 176.419 174.700 0.051 0.000 1.057 220 T CA 0.945 63.040 62.100 -0.009 0.000 1.136 220 T CB -0.039 68.795 68.868 -0.057 0.000 0.874 220 T HN 0.256 nan 8.240 nan 0.000 0.466 221 R N 0.338 120.865 120.500 0.045 0.000 2.115 221 R HA 0.117 4.456 4.340 -0.002 0.000 0.226 221 R C 2.404 178.894 176.300 0.317 0.000 1.100 221 R CA 0.792 56.999 56.100 0.178 0.000 0.980 221 R CB -0.215 30.062 30.300 -0.038 0.000 0.875 221 R HN 0.357 nan 8.270 nan 0.000 0.445 222 M N 0.398 120.163 119.600 0.275 0.000 2.132 222 M HA -0.131 4.348 4.480 -0.002 0.000 0.263 222 M C 2.272 178.793 176.300 0.369 0.000 1.065 222 M CA 1.110 56.648 55.300 0.398 0.000 1.122 222 M CB -0.827 31.986 32.600 0.355 0.000 1.365 222 M HN 0.123 nan 8.290 nan 0.000 0.411 223 L N 0.862 122.220 121.223 0.225 0.000 1.989 223 L HA -0.075 4.264 4.340 -0.002 0.000 0.211 223 L C 2.341 179.315 176.870 0.172 0.000 1.071 223 L CA 2.414 57.354 54.840 0.167 0.000 0.749 223 L CB -1.517 40.597 42.059 0.091 0.000 0.890 223 L HN 0.309 nan 8.230 nan 0.000 0.431 224 G N -1.196 107.698 108.800 0.157 0.000 2.442 224 G HA2 -0.264 3.695 3.960 -0.002 0.000 0.219 224 G HA3 -0.264 3.695 3.960 -0.002 0.000 0.219 224 G C 1.577 176.548 174.900 0.119 0.000 1.141 224 G CA 0.929 46.093 45.100 0.108 0.000 0.763 224 G HN 0.698 nan 8.290 nan 0.000 0.554 225 A N 1.142 124.099 122.820 0.229 0.000 1.969 225 A HA 0.033 4.352 4.320 -0.002 0.000 0.218 225 A C 2.652 180.589 177.584 0.588 0.000 1.169 225 A CA 2.226 54.441 52.037 0.296 0.000 0.635 225 A CB -0.599 18.573 19.000 0.285 0.000 0.810 225 A HN 0.775 nan 8.150 nan 0.000 0.445 226 S N -1.132 114.888 115.700 0.534 0.000 2.555 226 S HA 0.039 4.508 4.470 -0.002 0.000 0.230 226 S C 1.150 175.801 174.600 0.085 0.000 0.978 226 S CA 1.205 59.544 58.200 0.232 0.000 0.934 226 S CB -0.005 63.258 63.200 0.105 0.000 0.766 226 S HN 0.237 nan 8.310 nan 0.000 0.533 227 V N 0.547 120.527 119.914 0.110 0.000 3.604 227 V HA 0.450 4.569 4.120 -0.002 0.000 0.277 227 V C 1.304 177.423 176.094 0.043 0.000 1.399 227 V CA 0.054 62.385 62.300 0.051 0.000 1.034 227 V CB -0.338 31.510 31.823 0.042 0.000 0.824 227 V HN 0.627 nan 8.190 nan 0.000 0.439 228 A N 1.153 124.008 122.820 0.058 0.000 2.565 228 A HA 0.252 4.571 4.320 -0.002 0.000 0.237 228 A C 1.421 179.020 177.584 0.025 0.000 1.053 228 A CA 1.132 53.178 52.037 0.015 0.000 0.755 228 A CB 0.083 19.069 19.000 -0.023 0.000 0.980 228 A HN 0.572 nan 8.150 nan 0.000 0.506 229 T N 0.369 114.923 114.554 -0.000 0.000 3.010 229 T HA 0.375 4.724 4.350 -0.002 0.000 0.257 229 T C 0.890 175.587 174.700 -0.005 0.000 1.020 229 T CA 0.570 62.672 62.100 0.004 0.000 0.938 229 T CB -0.201 68.667 68.868 -0.001 0.000 1.049 229 T HN 1.100 nan 8.240 nan 0.000 0.522 230 G N 0.642 109.426 108.800 -0.026 0.000 2.572 230 G HA2 0.297 4.256 3.960 -0.002 0.000 0.261 230 G HA3 0.297 4.256 3.960 -0.002 0.000 0.261 230 G C 0.247 175.131 174.900 -0.027 0.000 1.197 230 G CA -0.325 44.751 45.100 -0.040 0.000 0.870 230 G HN 0.174 nan 8.290 nan 0.000 0.548 231 D N -1.230 119.150 120.400 -0.033 0.000 2.117 231 D HA -0.115 4.524 4.640 -0.002 0.000 0.197 231 D C 1.409 177.698 176.300 -0.019 0.000 0.987 231 D CA 1.666 55.657 54.000 -0.015 0.000 0.829 231 D CB 0.079 40.864 40.800 -0.024 0.000 0.961 231 D HN 0.267 nan 8.370 nan 0.000 0.460 232 V N -0.776 119.099 119.914 -0.066 0.000 2.680 232 V HA 0.489 4.608 4.120 -0.002 0.000 0.309 232 V C -0.506 175.484 176.094 -0.174 0.000 1.052 232 V CA -0.993 61.254 62.300 -0.088 0.000 0.908 232 V CB 2.257 34.023 31.823 -0.094 0.000 1.001 232 V HN -0.116 nan 8.190 nan 0.000 0.431 233 I N 3.932 124.352 120.570 -0.250 0.000 2.325 233 I HA 0.396 4.565 4.170 -0.002 0.000 0.291 233 I C 0.243 176.020 176.117 -0.566 0.000 1.019 233 I CA 0.094 61.103 61.300 -0.485 0.000 1.302 233 I CB 1.590 39.153 38.000 -0.730 0.000 1.401 233 I HN 0.715 nan 8.210 nan 0.000 0.485 234 T N 6.685 120.909 114.554 -0.549 0.000 2.770 234 T HA 0.495 4.844 4.350 -0.002 0.000 0.283 234 T C -0.417 173.943 174.700 -0.567 0.000 0.988 234 T CA -0.292 61.553 62.100 -0.426 0.000 0.957 234 T CB 0.397 69.159 68.868 -0.178 0.000 0.930 234 T HN 0.098 nan 8.240 nan 0.000 0.443 235 F N 2.891 122.530 119.950 -0.518 0.000 2.397 235 F HA 0.726 5.252 4.527 -0.002 0.000 0.331 235 F C -0.103 175.532 175.800 -0.276 0.000 1.090 235 F CA -0.996 56.730 58.000 -0.457 0.000 1.065 235 F CB 1.132 39.709 39.000 -0.706 0.000 1.184 235 F HN 0.196 nan 8.300 nan 0.000 0.499 236 L N 2.303 123.531 121.223 0.008 0.000 2.513 236 L HA 0.357 4.695 4.340 -0.002 0.000 0.261 236 L C -0.847 175.987 176.870 -0.061 0.000 0.945 236 L CA -0.669 54.140 54.840 -0.051 0.000 0.848 236 L CB 1.777 43.776 42.059 -0.101 0.000 1.334 236 L HN 0.433 nan 8.230 nan 0.000 0.407 237 D N -0.113 120.230 120.400 -0.096 0.000 2.360 237 D HA 0.211 4.850 4.640 -0.002 0.000 0.242 237 D C 0.851 176.960 176.300 -0.320 0.000 1.184 237 D CA 0.386 54.272 54.000 -0.190 0.000 0.930 237 D CB 1.187 41.881 40.800 -0.177 0.000 1.161 237 D HN 0.568 nan 8.370 nan 0.000 0.447 238 S N 0.332 115.789 115.700 -0.404 0.000 2.607 238 S HA -0.087 4.382 4.470 -0.002 0.000 0.224 238 S C 0.528 174.953 174.600 -0.291 0.000 0.969 238 S CA 0.193 58.237 58.200 -0.259 0.000 0.927 238 S CB -0.439 62.743 63.200 -0.029 0.000 0.772 238 S HN 0.557 nan 8.310 nan 0.000 0.533 239 H N -0.865 118.152 119.070 -0.088 0.000 2.379 239 H HA 0.609 5.164 4.556 -0.002 0.000 0.229 239 H C -0.788 174.357 175.328 -0.305 0.000 1.423 239 H CA -0.836 55.073 56.048 -0.232 0.000 1.375 239 H CB -0.973 28.576 29.762 -0.355 0.000 1.592 239 H HN 0.201 nan 8.280 nan 0.000 0.507 240 C N 0.426 119.609 119.300 -0.194 0.000 3.028 240 C HA 0.543 5.001 4.460 -0.002 0.000 0.338 240 C C -0.245 174.653 174.990 -0.154 0.000 1.366 240 C CA -0.607 58.311 59.018 -0.166 0.000 1.610 240 C CB 2.458 30.097 27.740 -0.168 0.000 2.063 240 C HN 0.731 nan 8.230 nan 0.000 0.463 241 E N 0.512 120.631 120.200 -0.135 0.000 2.448 241 E HA 0.425 4.774 4.350 -0.002 0.000 0.288 241 E C -0.989 175.499 176.600 -0.187 0.000 0.936 241 E CA -0.128 56.197 56.400 -0.124 0.000 0.809 241 E CB 1.466 31.157 29.700 -0.015 0.000 1.408 241 E HN 0.814 nan 8.360 nan 0.000 0.393 242 A N 3.370 125.949 122.820 -0.402 0.000 2.520 242 A HA 0.089 4.408 4.320 -0.002 0.000 0.245 242 A C 0.346 177.739 177.584 -0.319 0.000 1.072 242 A CA 0.029 51.656 52.037 -0.682 0.000 0.761 242 A CB 0.235 18.420 19.000 -1.358 0.000 1.004 242 A HN 0.537 nan 8.150 nan 0.000 0.499 243 N N 0.689 119.297 118.700 -0.155 0.000 2.476 243 N HA 0.213 4.952 4.740 -0.002 0.000 0.287 243 N C -0.073 175.498 175.510 0.102 0.000 1.262 243 N CA -0.457 52.576 53.050 -0.028 0.000 0.980 243 N CB 1.227 39.730 38.487 0.028 0.000 1.163 243 N HN 0.524 nan 8.380 nan 0.000 0.592 244 V N 2.585 122.559 119.914 0.100 0.000 2.557 244 V HA -0.037 4.082 4.120 -0.002 0.000 0.301 244 V C 0.246 176.451 176.094 0.185 0.000 1.026 244 V CA 0.321 62.711 62.300 0.151 0.000 1.137 244 V CB -0.823 31.084 31.823 0.140 0.000 0.917 244 V HN 0.955 nan 8.190 nan 0.000 0.484 245 N N 6.325 125.116 118.700 0.150 0.000 2.667 245 N HA -0.199 4.540 4.740 -0.002 0.000 0.263 245 N C 0.345 175.861 175.510 0.010 0.000 1.038 245 N CA 1.359 54.407 53.050 -0.002 0.000 0.749 245 N CB -0.773 37.588 38.487 -0.210 0.000 0.892 245 N HN 0.946 nan 8.380 nan 0.000 0.546 246 W N -0.016 121.224 121.300 -0.099 0.000 2.630 246 W HA 0.200 4.859 4.660 -0.003 0.000 0.271 246 W C 1.170 177.586 176.519 -0.171 0.000 1.244 246 W CA 0.145 57.431 57.345 -0.098 0.000 1.353 246 W CB -1.022 28.407 29.460 -0.052 0.000 1.080 246 W HN 0.294 nan 8.180 nan 0.000 0.594 247 L N 2.854 123.170 121.223 -1.512 0.000 2.023 247 L HA 0.111 4.450 4.340 -0.002 0.000 0.205 247 L C -0.522 175.794 176.870 -0.925 0.000 1.073 247 L CA 1.762 55.694 54.840 -1.514 0.000 0.745 247 L CB -1.940 39.150 42.059 -1.615 0.000 0.900 247 L HN -0.319 nan 8.230 nan 0.000 0.435 248 P HA -0.155 nan 4.420 nan 0.000 0.216 248 P C -1.451 175.268 177.300 -0.969 0.000 1.157 248 P CA 2.295 64.813 63.100 -0.970 0.000 0.880 248 P CB -1.288 29.781 31.700 -1.051 0.000 0.791 249 P HA -0.075 nan 4.420 nan 0.000 0.226 249 P C 1.353 178.395 177.300 -0.429 0.000 1.153 249 P CA 1.186 63.721 63.100 -0.941 0.000 0.777 249 P CB -0.336 30.999 31.700 -0.608 0.000 0.794 250 L N -1.171 119.812 121.223 -0.402 0.000 2.145 250 L HA 0.001 4.340 4.340 -0.002 0.000 0.201 250 L C 2.774 179.497 176.870 -0.244 0.000 1.075 250 L CA 0.792 55.480 54.840 -0.253 0.000 0.773 250 L CB -0.840 41.074 42.059 -0.242 0.000 0.936 250 L HN -0.150 nan 8.230 nan 0.000 0.451 251 L N -0.331 120.688 121.223 -0.339 0.000 2.093 251 L HA -0.221 4.118 4.340 -0.002 0.000 0.208 251 L C 2.384 179.135 176.870 -0.198 0.000 1.085 251 L CA 1.251 55.925 54.840 -0.277 0.000 0.755 251 L CB -0.708 41.133 42.059 -0.363 0.000 0.904 251 L HN 0.413 nan 8.230 nan 0.000 0.435 252 D N 0.559 120.827 120.400 -0.220 0.000 2.104 252 D HA -0.248 4.391 4.640 -0.002 0.000 0.194 252 D C 2.236 178.521 176.300 -0.026 0.000 0.994 252 D CA 1.360 55.316 54.000 -0.073 0.000 0.830 252 D CB 0.215 41.036 40.800 0.036 0.000 0.959 252 D HN 0.039 nan 8.370 nan 0.000 0.452 253 R N 0.770 121.244 120.500 -0.043 0.000 2.080 253 R HA -0.047 4.292 4.340 -0.002 0.000 0.236 253 R C 2.501 178.783 176.300 -0.030 0.000 1.137 253 R CA 1.112 57.202 56.100 -0.016 0.000 0.943 253 R CB -0.874 29.413 30.300 -0.023 0.000 0.846 253 R HN 0.322 nan 8.270 nan 0.000 0.431 254 I N 0.036 120.576 120.570 -0.050 0.000 2.493 254 I HA -0.190 3.979 4.170 -0.002 0.000 0.254 254 I C 2.123 178.213 176.117 -0.046 0.000 1.160 254 I CA 1.065 62.338 61.300 -0.045 0.000 1.445 254 I CB -0.344 37.632 38.000 -0.040 0.000 1.086 254 I HN 0.247 nan 8.210 nan 0.000 0.433 255 A N 0.990 123.784 122.820 -0.044 0.000 1.969 255 A HA -0.138 4.181 4.320 -0.002 0.000 0.218 255 A C 2.352 179.923 177.584 -0.020 0.000 1.169 255 A CA 1.148 53.166 52.037 -0.031 0.000 0.635 255 A CB -0.275 18.711 19.000 -0.023 0.000 0.810 255 A HN 0.262 nan 8.150 nan 0.000 0.445 256 R N -0.005 120.487 120.500 -0.013 0.000 2.093 256 R HA 0.007 4.346 4.340 -0.002 0.000 0.224 256 R C -0.600 175.682 176.300 -0.029 0.000 1.101 256 R CA 0.932 57.028 56.100 -0.007 0.000 0.979 256 R CB -0.678 29.629 30.300 0.012 0.000 0.877 256 R HN 0.641 nan 8.270 nan 0.000 0.441 257 N N 0.637 119.310 118.700 -0.045 0.000 2.664 257 N HA 0.200 4.939 4.740 -0.002 0.000 0.257 257 N C 0.178 175.617 175.510 -0.118 0.000 1.108 257 N CA -0.297 52.705 53.050 -0.080 0.000 0.822 257 N CB 1.828 40.274 38.487 -0.068 0.000 1.199 257 N HN -0.076 nan 8.380 nan 0.000 0.529 258 R N 1.570 121.981 120.500 -0.147 0.000 2.139 258 R HA -0.068 4.271 4.340 -0.002 0.000 0.243 258 R C 0.596 176.694 176.300 -0.336 0.000 1.145 258 R CA 1.441 57.437 56.100 -0.174 0.000 0.976 258 R CB 0.195 30.396 30.300 -0.163 0.000 0.866 258 R HN 0.348 nan 8.270 nan 0.000 0.449 259 K N -0.164 119.912 120.400 -0.539 0.000 2.458 259 K HA 0.060 4.378 4.320 -0.002 0.000 0.194 259 K C -0.374 176.047 176.600 -0.299 0.000 1.024 259 K CA 0.190 55.859 56.287 -1.030 0.000 1.108 259 K CB 0.728 32.507 32.500 -1.202 0.000 0.846 259 K HN 0.060 nan 8.250 nan 0.000 0.518 260 T N 1.478 115.954 114.554 -0.131 0.000 2.771 260 T HA 0.323 4.672 4.350 -0.002 0.000 0.291 260 T C 0.215 174.938 174.700 0.039 0.000 0.954 260 T CA -0.350 61.718 62.100 -0.054 0.000 1.045 260 T CB 1.168 69.993 68.868 -0.071 0.000 0.917 260 T HN 0.014 nan 8.240 nan 0.000 0.484 261 I N 3.895 124.470 120.570 0.009 0.000 2.365 261 I HA 0.401 4.570 4.170 -0.002 0.000 0.291 261 I C 0.261 176.377 176.117 -0.001 0.000 1.004 261 I CA -0.872 60.451 61.300 0.039 0.000 1.311 261 I CB 1.286 39.254 38.000 -0.053 0.000 1.401 261 I HN 0.366 nan 8.210 nan 0.000 0.491 262 V N 3.407 123.355 119.914 0.055 0.000 2.628 262 V HA 0.631 4.750 4.120 -0.002 0.000 0.306 262 V C -0.547 175.593 176.094 0.077 0.000 1.045 262 V CA -0.585 61.729 62.300 0.024 0.000 0.905 262 V CB 1.441 33.261 31.823 -0.006 0.000 0.997 262 V HN 0.832 nan 8.190 nan 0.000 0.436 263 C N 6.017 125.334 119.300 0.030 0.000 2.441 263 C HA 0.735 5.194 4.460 -0.002 0.000 0.318 263 C C -2.201 172.815 174.990 0.044 0.000 1.222 263 C CA -0.910 58.148 59.018 0.065 0.000 1.474 263 C CB 1.625 29.386 27.740 0.035 0.000 2.125 263 C HN 0.867 nan 8.230 nan 0.000 0.479 264 P HA 0.221 nan 4.420 nan 0.000 0.277 264 P C -0.812 176.548 177.300 0.100 0.000 1.271 264 P CA -0.183 62.985 63.100 0.113 0.000 0.795 264 P CB 0.558 32.366 31.700 0.181 0.000 1.101 265 M N 0.843 120.519 119.600 0.126 0.000 2.217 265 M HA 0.242 4.721 4.480 -0.002 0.000 0.354 265 M C 0.374 176.745 176.300 0.117 0.000 1.225 265 M CA 0.124 55.506 55.300 0.137 0.000 1.137 265 M CB -0.597 32.104 32.600 0.168 0.000 1.576 265 M HN 0.216 nan 8.290 nan 0.000 0.461 266 I N 3.472 124.106 120.570 0.107 0.000 2.297 266 I HA 0.163 4.332 4.170 -0.002 0.000 0.291 266 I C 0.088 176.264 176.117 0.098 0.000 1.033 266 I CA -0.485 60.871 61.300 0.092 0.000 1.253 266 I CB 0.732 38.779 38.000 0.079 0.000 1.396 266 I HN 0.478 nan 8.210 nan 0.000 0.476 267 D N 5.404 125.816 120.400 0.019 0.000 2.294 267 D HA 0.367 5.005 4.640 -0.002 0.000 0.250 267 D C -0.217 176.014 176.300 -0.116 0.000 1.058 267 D CA -0.308 53.610 54.000 -0.136 0.000 0.950 267 D CB 2.471 43.012 40.800 -0.432 0.000 1.158 267 D HN 0.049 nan 8.370 nan 0.000 0.453 268 V N 1.684 121.501 119.914 -0.163 0.000 2.509 268 V HA 0.327 4.445 4.120 -0.002 0.000 0.284 268 V C 0.379 176.341 176.094 -0.221 0.000 1.047 268 V CA -0.526 61.755 62.300 -0.032 0.000 0.952 268 V CB 1.163 32.960 31.823 -0.044 0.000 0.988 268 V HN 0.325 nan 8.190 nan 0.000 0.469 269 I N 3.236 123.695 120.570 -0.185 0.000 2.390 269 I HA 0.255 4.424 4.170 -0.002 0.000 0.283 269 I C -0.050 175.856 176.117 -0.352 0.000 1.016 269 I CA -0.477 60.648 61.300 -0.291 0.000 1.151 269 I CB 1.459 39.219 38.000 -0.400 0.000 1.293 269 I HN 0.638 nan 8.210 nan 0.000 0.458 270 D N 4.607 124.851 120.400 -0.260 0.000 2.531 270 D HA -0.110 4.529 4.640 -0.002 0.000 0.239 270 D C 1.451 177.568 176.300 -0.306 0.000 1.144 270 D CA 0.308 54.146 54.000 -0.271 0.000 0.869 270 D CB 0.697 41.414 40.800 -0.138 0.000 1.160 270 D HN 0.575 nan 8.370 nan 0.000 0.484 271 H N 1.541 120.573 119.070 -0.064 0.000 2.561 271 H HA 0.019 4.574 4.556 -0.002 0.000 0.278 271 H C 0.310 175.822 175.328 0.306 0.000 1.014 271 H CA 0.861 56.941 56.048 0.053 0.000 1.211 271 H CB 0.092 29.952 29.762 0.163 0.000 1.365 271 H HN 0.360 nan 8.280 nan 0.000 0.594 272 D N 0.340 120.949 120.400 0.348 0.000 2.943 272 D HA -0.057 4.582 4.640 -0.002 0.000 0.282 272 D C 0.954 177.478 176.300 0.373 0.000 1.148 272 D CA 1.243 55.512 54.000 0.448 0.000 1.006 272 D CB -0.169 40.840 40.800 0.348 0.000 1.168 272 D HN 0.656 nan 8.370 nan 0.000 0.450 273 D N -1.017 119.558 120.400 0.291 0.000 2.363 273 D HA 0.036 4.675 4.640 -0.002 0.000 0.214 273 D C 0.196 176.744 176.300 0.413 0.000 1.093 273 D CA -0.418 53.777 54.000 0.325 0.000 0.837 273 D CB -0.322 40.622 40.800 0.240 0.000 0.948 273 D HN -0.051 nan 8.370 nan 0.000 0.507 274 F N 0.527 120.514 119.950 0.062 0.000 3.069 274 F HA -0.293 4.232 4.527 -0.002 0.000 0.285 274 F C 0.628 176.465 175.800 0.062 0.000 0.827 274 F CA 0.481 58.501 58.000 0.033 0.000 1.108 274 F CB -1.929 37.083 39.000 0.021 0.000 1.252 274 F HN 0.218 nan 8.300 nan 0.000 0.483 275 R N -0.077 120.522 120.500 0.165 0.000 2.694 275 R HA 0.326 4.665 4.340 -0.002 0.000 0.268 275 R C -0.437 175.934 176.300 0.118 0.000 1.061 275 R CA -0.280 55.907 56.100 0.145 0.000 1.133 275 R CB 0.538 30.901 30.300 0.105 0.000 1.020 275 R HN 0.253 nan 8.270 nan 0.000 0.475 276 Y N 1.623 121.940 120.300 0.028 0.000 2.331 276 Y HA 0.275 4.824 4.550 -0.001 0.000 0.338 276 Y C -0.997 174.916 175.900 0.022 0.000 0.992 276 Y CA -0.485 57.623 58.100 0.014 0.000 1.121 276 Y CB 1.134 39.606 38.460 0.020 0.000 1.184 276 Y HN 0.904 nan 8.280 nan 0.000 0.469 277 E N 2.336 122.399 120.200 -0.228 0.000 2.388 277 E HA 0.224 4.573 4.350 -0.002 0.000 0.280 277 E C -1.395 175.095 176.600 -0.183 0.000 1.019 277 E CA -1.175 55.176 56.400 -0.081 0.000 0.806 277 E CB 1.233 30.931 29.700 -0.004 0.000 1.246 277 E HN 0.470 nan 8.360 nan 0.000 0.443 278 T N 0.679 115.200 114.554 -0.055 0.000 2.903 278 T HA 0.034 4.383 4.350 -0.002 0.000 0.314 278 T C 0.005 174.682 174.700 -0.039 0.000 1.078 278 T CA 0.122 62.203 62.100 -0.031 0.000 1.114 278 T CB 0.501 69.390 68.868 0.036 0.000 0.987 278 T HN 0.426 nan 8.240 nan 0.000 0.548 279 Q N 1.270 121.055 119.800 -0.026 0.000 2.417 279 Q HA 0.484 4.823 4.340 -0.002 0.000 0.241 279 Q C 0.361 176.343 176.000 -0.030 0.000 1.008 279 Q CA -0.603 55.173 55.803 -0.045 0.000 0.901 279 Q CB 0.546 29.267 28.738 -0.029 0.000 1.259 279 Q HN 0.869 nan 8.270 nan 0.000 0.489 280 A N 0.607 123.399 122.820 -0.048 0.000 2.531 280 A HA 0.377 4.696 4.320 -0.002 0.000 0.236 280 A C 1.172 178.730 177.584 -0.042 0.000 1.062 280 A CA 0.650 52.661 52.037 -0.044 0.000 0.760 280 A CB -0.630 18.335 19.000 -0.058 0.000 0.995 280 A HN 0.993 nan 8.150 nan 0.000 0.501 281 G N 1.411 110.187 108.800 -0.040 0.000 2.212 281 G HA2 -0.285 3.674 3.960 -0.002 0.000 0.266 281 G HA3 -0.285 3.674 3.960 -0.002 0.000 0.266 281 G C 0.542 175.429 174.900 -0.021 0.000 0.978 281 G CA 1.097 46.170 45.100 -0.045 0.000 0.632 281 G HN 1.814 nan 8.290 nan 0.000 0.537 282 D N -0.174 120.230 120.400 0.005 0.000 3.750 282 D HA -0.098 4.541 4.640 -0.002 0.000 0.149 282 D C 1.260 177.596 176.300 0.059 0.000 0.867 282 D CA 3.140 57.164 54.000 0.041 0.000 1.010 282 D CB -1.241 39.589 40.800 0.049 0.000 0.462 282 D HN 1.804 nan 8.370 nan 0.000 0.436 283 A N 0.423 123.274 122.820 0.052 0.000 2.537 283 A HA 0.420 4.739 4.320 -0.002 0.000 0.260 283 A C 0.211 177.758 177.584 -0.063 0.000 1.082 283 A CA 0.918 52.986 52.037 0.051 0.000 0.765 283 A CB -0.320 18.600 19.000 -0.133 0.000 1.019 283 A HN 0.336 nan 8.150 nan 0.000 0.507 284 M N 1.782 121.445 119.600 0.105 0.000 2.618 284 M HA 0.381 4.860 4.480 -0.002 0.000 0.281 284 M C -0.324 176.095 176.300 0.198 0.000 1.267 284 M CA -0.606 54.715 55.300 0.035 0.000 0.845 284 M CB 2.369 34.962 32.600 -0.012 0.000 1.732 284 M HN 0.717 nan 8.290 nan 0.000 0.461 285 R N -0.059 120.487 120.500 0.076 0.000 2.404 285 R HA 0.557 4.896 4.340 -0.002 0.000 0.291 285 R C 0.351 176.661 176.300 0.017 0.000 1.025 285 R CA -0.250 55.913 56.100 0.105 0.000 0.991 285 R CB 1.182 31.470 30.300 -0.019 0.000 1.053 285 R HN 0.863 nan 8.270 nan 0.000 0.479 286 G N 0.613 109.468 108.800 0.093 0.000 2.503 286 G HA2 0.534 4.493 3.960 -0.002 0.000 0.257 286 G HA3 0.534 4.493 3.960 -0.002 0.000 0.257 286 G C -0.769 174.125 174.900 -0.010 0.000 1.214 286 G CA 0.123 45.277 45.100 0.090 0.000 0.839 286 G HN 0.678 nan 8.290 nan 0.000 0.559 287 A N 0.311 123.055 122.820 -0.126 0.000 2.588 287 A HA 0.898 5.216 4.320 -0.002 0.000 0.309 287 A C -1.436 176.044 177.584 -0.173 0.000 1.173 287 A CA -0.503 51.403 52.037 -0.218 0.000 0.631 287 A CB 0.800 19.596 19.000 -0.340 0.000 1.364 287 A HN 1.894 nan 8.150 nan 0.000 0.526 288 F N -0.913 118.856 119.950 -0.302 0.000 2.693 288 F HA 0.677 5.203 4.527 -0.002 0.000 0.309 288 F C -0.909 174.415 175.800 -0.793 0.000 1.129 288 F CA -0.861 56.878 58.000 -0.435 0.000 0.948 288 F CB 0.570 39.376 39.000 -0.323 0.000 1.315 288 F HN 0.690 nan 8.300 nan 0.000 0.447 289 D N -0.074 120.016 120.400 -0.517 0.000 2.432 289 D HA 0.150 4.789 4.640 -0.002 0.000 0.258 289 D C -0.136 175.995 176.300 -0.282 0.000 1.146 289 D CA -0.697 52.957 54.000 -0.577 0.000 1.015 289 D CB 0.748 41.363 40.800 -0.309 0.000 1.107 289 D HN 0.770 nan 8.370 nan 0.000 0.529 290 W N -0.606 120.815 121.300 0.202 0.000 3.096 290 W HA 0.123 4.782 4.660 -0.002 0.000 0.241 290 W C 1.134 177.707 176.519 0.089 0.000 1.316 290 W CA -0.156 57.300 57.345 0.184 0.000 1.520 290 W CB 0.077 29.636 29.460 0.165 0.000 1.128 290 W HN 0.414 nan 8.180 nan 0.000 0.707 291 E N -0.121 120.180 120.200 0.170 0.000 2.501 291 E HA 0.032 4.381 4.350 -0.002 0.000 0.201 291 E C 0.951 177.472 176.600 -0.131 0.000 1.016 291 E CA 0.066 56.511 56.400 0.074 0.000 0.920 291 E CB 0.218 30.063 29.700 0.243 0.000 1.023 291 E HN 0.003 nan 8.360 nan 0.000 0.474 292 M N -0.817 118.699 119.600 -0.141 0.000 2.879 292 M HA -0.213 4.266 4.480 -0.002 0.000 0.210 292 M C -1.026 175.231 176.300 -0.071 0.000 0.550 292 M CA 1.008 56.132 55.300 -0.294 0.000 0.732 292 M CB -2.934 29.464 32.600 -0.337 0.000 2.662 292 M HN 0.137 nan 8.290 nan 0.000 0.516 293 Y N -0.213 120.155 120.300 0.113 0.000 2.335 293 Y HA 0.375 4.924 4.550 -0.002 0.000 0.331 293 Y C 0.765 176.794 175.900 0.214 0.000 1.094 293 Y CA -0.518 57.693 58.100 0.186 0.000 1.253 293 Y CB 0.496 39.016 38.460 0.100 0.000 1.203 293 Y HN 0.241 nan 8.280 nan 0.000 0.508 294 Y N 5.218 125.724 120.300 0.342 0.000 2.620 294 Y HA 0.120 4.669 4.550 -0.002 0.000 0.330 294 Y C -0.613 175.359 175.900 0.120 0.000 1.186 294 Y CA 0.014 58.265 58.100 0.252 0.000 1.467 294 Y CB 0.171 38.716 38.460 0.143 0.000 1.262 294 Y HN 0.441 nan 8.280 nan 0.000 0.550 295 K N 6.113 126.140 120.400 -0.622 0.000 2.443 295 K HA 0.515 4.834 4.320 -0.002 0.000 0.251 295 K C -1.224 174.914 176.600 -0.769 0.000 0.972 295 K CA -1.071 54.861 56.287 -0.591 0.000 0.833 295 K CB 2.256 34.466 32.500 -0.482 0.000 1.317 295 K HN 0.734 nan 8.250 nan 0.000 0.441 296 R N 1.398 121.611 120.500 -0.478 0.000 2.476 296 R HA 0.531 4.869 4.340 -0.002 0.000 0.305 296 R C -0.110 176.003 176.300 -0.312 0.000 0.965 296 R CA -0.569 55.322 56.100 -0.350 0.000 0.867 296 R CB 1.203 31.378 30.300 -0.209 0.000 1.176 296 R HN 0.623 nan 8.270 nan 0.000 0.447 297 I N -0.356 120.018 120.570 -0.326 0.000 2.693 297 I HA 0.668 4.836 4.170 -0.002 0.000 0.303 297 I C -2.419 173.520 176.117 -0.297 0.000 1.025 297 I CA -3.115 57.898 61.300 -0.479 0.000 1.086 297 I CB 2.197 39.810 38.000 -0.645 0.000 1.268 297 I HN 0.352 nan 8.210 nan 0.000 0.440 298 P HA 0.151 nan 4.420 nan 0.000 0.269 298 P C -0.334 176.896 177.300 -0.117 0.000 1.209 298 P CA 0.168 63.183 63.100 -0.141 0.000 0.776 298 P CB 0.876 32.533 31.700 -0.072 0.000 0.876 299 I N 4.274 124.762 120.570 -0.136 0.000 2.505 299 I HA 0.059 4.228 4.170 -0.002 0.000 0.287 299 I C -1.789 174.284 176.117 -0.073 0.000 1.104 299 I CA -1.807 59.408 61.300 -0.142 0.000 1.387 299 I CB -0.214 37.645 38.000 -0.236 0.000 1.404 299 I HN 0.152 nan 8.210 nan 0.000 0.528 300 P HA 0.039 nan 4.420 nan 0.000 0.266 300 P C -1.987 175.351 177.300 0.064 0.000 1.195 300 P CA -0.831 62.301 63.100 0.053 0.000 0.768 300 P CB 0.170 31.964 31.700 0.157 0.000 0.838 301 P HA -0.228 nan 4.420 nan 0.000 0.216 301 P C 1.228 178.560 177.300 0.054 0.000 1.150 301 P CA 1.503 64.629 63.100 0.042 0.000 0.843 301 P CB -0.277 31.448 31.700 0.040 0.000 0.787 302 E N -0.407 119.847 120.200 0.091 0.000 2.409 302 E HA -0.104 4.245 4.350 -0.002 0.000 0.198 302 E C 1.406 178.064 176.600 0.097 0.000 1.024 302 E CA 0.801 57.249 56.400 0.081 0.000 0.861 302 E CB -0.746 28.997 29.700 0.070 0.000 0.788 302 E HN 0.283 nan 8.360 nan 0.000 0.521 303 L N 0.310 121.600 121.223 0.112 0.000 2.609 303 L HA 0.147 4.485 4.340 -0.002 0.000 0.230 303 L C 0.734 177.632 176.870 0.046 0.000 1.087 303 L CA -0.254 54.647 54.840 0.102 0.000 0.874 303 L CB 0.184 42.318 42.059 0.125 0.000 1.114 303 L HN 0.020 nan 8.230 nan 0.000 0.488 304 Q N 2.202 122.006 119.800 0.008 0.000 2.255 304 Q HA 0.046 4.385 4.340 -0.002 0.000 0.280 304 Q C -0.265 175.729 176.000 -0.010 0.000 1.068 304 Q CA 0.255 56.035 55.803 -0.038 0.000 0.911 304 Q CB 0.611 29.320 28.738 -0.049 0.000 1.157 304 Q HN 0.001 nan 8.270 nan 0.000 0.380 305 K N 1.489 121.883 120.400 -0.010 0.000 2.295 305 K HA 0.075 4.394 4.320 -0.002 0.000 0.270 305 K C 0.824 177.423 176.600 -0.003 0.000 1.011 305 K CA 0.193 56.490 56.287 0.016 0.000 0.953 305 K CB 0.965 33.492 32.500 0.045 0.000 0.956 305 K HN 0.734 nan 8.250 nan 0.000 0.477 306 A N 2.248 125.075 122.820 0.011 0.000 1.869 306 A HA -0.197 4.122 4.320 -0.002 0.000 0.218 306 A C 0.830 178.412 177.584 -0.003 0.000 1.203 306 A CA 1.768 53.810 52.037 0.008 0.000 0.638 306 A CB -0.298 18.713 19.000 0.018 0.000 0.831 306 A HN 0.748 nan 8.150 nan 0.000 0.450 307 D N -0.383 120.016 120.400 -0.002 0.000 2.393 307 D HA 0.233 4.872 4.640 -0.002 0.000 0.232 307 D C -1.756 174.495 176.300 -0.082 0.000 1.192 307 D CA -2.334 51.653 54.000 -0.022 0.000 0.882 307 D CB 1.016 41.823 40.800 0.011 0.000 1.038 307 D HN 0.138 nan 8.370 nan 0.000 0.499 308 P HA -0.116 nan 4.420 nan 0.000 0.234 308 P C 0.728 177.841 177.300 -0.312 0.000 1.162 308 P CA 0.549 63.486 63.100 -0.272 0.000 0.759 308 P CB 0.102 31.603 31.700 -0.331 0.000 0.813 309 S N -2.885 112.655 115.700 -0.267 0.000 2.556 309 S HA 0.096 4.565 4.470 -0.002 0.000 0.216 309 S C 0.518 175.168 174.600 0.083 0.000 0.970 309 S CA -0.451 57.709 58.200 -0.066 0.000 0.912 309 S CB -0.462 62.764 63.200 0.044 0.000 0.790 309 S HN -0.107 nan 8.310 nan 0.000 0.504 310 D N 3.427 123.874 120.400 0.078 0.000 2.313 310 D HA 0.421 5.060 4.640 -0.002 0.000 0.247 310 D C -2.627 173.799 176.300 0.210 0.000 1.094 310 D CA -1.634 52.444 54.000 0.130 0.000 0.925 310 D CB 0.780 41.640 40.800 0.099 0.000 1.188 310 D HN 0.104 nan 8.370 nan 0.000 0.430 311 P HA 0.068 nan 4.420 nan 0.000 0.264 311 P C -0.783 176.652 177.300 0.225 0.000 1.183 311 P CA 0.355 63.538 63.100 0.139 0.000 0.763 311 P CB 0.136 31.888 31.700 0.086 0.000 0.807 312 F N -0.586 119.413 119.950 0.082 0.000 2.599 312 F HA 0.597 5.122 4.527 -0.003 0.000 0.311 312 F C -0.186 175.686 175.800 0.119 0.000 1.076 312 F CA -1.590 56.461 58.000 0.086 0.000 0.937 312 F CB 1.240 40.274 39.000 0.057 0.000 1.282 312 F HN 0.118 nan 8.300 nan 0.000 0.460 313 E N 1.091 121.468 120.200 0.295 0.000 2.383 313 E HA 0.419 4.768 4.350 -0.002 0.000 0.264 313 E C -0.825 175.924 176.600 0.248 0.000 1.050 313 E CA -0.283 56.281 56.400 0.274 0.000 0.896 313 E CB 1.230 31.116 29.700 0.310 0.000 0.982 313 E HN 0.631 nan 8.360 nan 0.000 0.424 314 S N 2.461 118.316 115.700 0.259 0.000 2.571 314 S HA 0.363 4.832 4.470 -0.002 0.000 0.284 314 S C -2.273 172.526 174.600 0.333 0.000 1.128 314 S CA -1.727 56.600 58.200 0.212 0.000 0.970 314 S CB 1.230 64.507 63.200 0.129 0.000 1.039 314 S HN 0.178 nan 8.310 nan 0.000 0.485 315 P HA 0.099 nan 4.420 nan 0.000 0.220 315 P C -0.557 177.073 177.300 0.549 0.000 1.152 315 P CA 0.599 63.814 63.100 0.191 0.000 0.812 315 P CB 0.234 31.869 31.700 -0.108 0.000 0.792 316 V N -0.446 119.708 119.914 0.400 0.000 2.841 316 V HA 0.349 4.467 4.120 -0.002 0.000 0.310 316 V C -0.042 176.194 176.094 0.237 0.000 1.090 316 V CA -0.936 61.583 62.300 0.365 0.000 0.930 316 V CB 1.907 34.037 31.823 0.512 0.000 1.014 316 V HN -0.064 nan 8.190 nan 0.000 0.425 317 M N 2.739 122.367 119.600 0.046 0.000 2.444 317 M HA 0.804 5.283 4.480 -0.002 0.000 0.319 317 M C 1.083 177.246 176.300 -0.227 0.000 1.183 317 M CA 0.011 55.274 55.300 -0.063 0.000 1.032 317 M CB 1.537 34.015 32.600 -0.204 0.000 1.569 317 M HN 0.601 nan 8.290 nan 0.000 0.468 318 A N 1.284 123.902 122.820 -0.336 0.000 1.933 318 A HA 0.296 4.615 4.320 -0.002 0.000 0.218 318 A C 1.785 179.029 177.584 -0.566 0.000 1.175 318 A CA 2.037 53.627 52.037 -0.744 0.000 0.628 318 A CB -1.172 17.543 19.000 -0.475 0.000 0.814 318 A HN 1.564 nan 8.150 nan 0.000 0.444 319 G N -3.355 105.238 108.800 -0.346 0.000 2.612 319 G HA2 -0.086 3.872 3.960 -0.002 0.000 0.200 319 G HA3 -0.086 3.872 3.960 -0.002 0.000 0.200 319 G C 1.366 176.217 174.900 -0.081 0.000 1.053 319 G CA 0.510 45.437 45.100 -0.288 0.000 0.707 319 G HN 1.286 nan 8.290 nan 0.000 0.497 320 G N -0.012 108.713 108.800 -0.124 0.000 2.683 320 G HA2 0.444 4.402 3.960 -0.002 0.000 0.213 320 G HA3 0.444 4.402 3.960 -0.002 0.000 0.213 320 G C 0.539 175.447 174.900 0.013 0.000 1.142 320 G CA 0.712 45.770 45.100 -0.070 0.000 0.793 320 G HN 0.521 nan 8.290 nan 0.000 0.534 321 L N 0.898 122.168 121.223 0.077 0.000 2.372 321 L HA 0.639 4.978 4.340 -0.002 0.000 0.274 321 L C -0.980 176.051 176.870 0.270 0.000 0.988 321 L CA -0.631 54.265 54.840 0.094 0.000 0.833 321 L CB 0.596 42.674 42.059 0.031 0.000 1.236 321 L HN 0.312 nan 8.230 nan 0.000 0.410 322 F N 1.071 121.063 119.950 0.071 0.000 2.769 322 F HA 0.823 5.348 4.527 -0.002 0.000 0.313 322 F C -1.407 174.440 175.800 0.077 0.000 1.146 322 F CA -1.089 56.943 58.000 0.054 0.000 0.934 322 F CB 1.342 40.349 39.000 0.012 0.000 1.283 322 F HN 0.418 nan 8.300 nan 0.000 0.443 323 A N 1.569 124.511 122.820 0.204 0.000 2.365 323 A HA 0.908 5.227 4.320 -0.002 0.000 0.318 323 A C -1.690 175.998 177.584 0.174 0.000 1.091 323 A CA -0.693 51.361 52.037 0.029 0.000 0.763 323 A CB 1.831 20.805 19.000 -0.044 0.000 1.248 323 A HN 2.065 nan 8.150 nan 0.000 0.442 324 V N 1.817 121.785 119.914 0.091 0.000 2.817 324 V HA 0.423 4.542 4.120 -0.002 0.000 0.303 324 V C -1.007 175.154 176.094 0.111 0.000 1.151 324 V CA -0.572 61.837 62.300 0.182 0.000 0.929 324 V CB 1.811 33.825 31.823 0.318 0.000 1.030 324 V HN 1.142 nan 8.190 nan 0.000 0.427 325 D N 4.392 124.898 120.400 0.177 0.000 2.583 325 D HA -0.006 4.633 4.640 -0.002 0.000 0.232 325 D C 1.280 177.697 176.300 0.194 0.000 1.128 325 D CA 1.052 55.145 54.000 0.155 0.000 0.859 325 D CB 0.876 41.787 40.800 0.184 0.000 1.169 325 D HN 0.638 nan 8.370 nan 0.000 0.481 326 R N 3.163 123.741 120.500 0.130 0.000 2.080 326 R HA -0.191 4.147 4.340 -0.002 0.000 0.236 326 R C 1.706 178.208 176.300 0.337 0.000 1.137 326 R CA 1.598 57.809 56.100 0.185 0.000 0.943 326 R CB 0.059 30.460 30.300 0.168 0.000 0.846 326 R HN 0.488 nan 8.270 nan 0.000 0.431 327 K N -0.464 120.119 120.400 0.305 0.000 2.032 327 K HA -0.238 4.081 4.320 -0.002 0.000 0.209 327 K C 1.936 178.766 176.600 0.383 0.000 1.048 327 K CA 1.769 58.256 56.287 0.333 0.000 0.927 327 K CB -0.427 32.212 32.500 0.231 0.000 0.712 327 K HN 0.466 nan 8.250 nan 0.000 0.441 328 W N 0.782 122.145 121.300 0.106 0.000 2.338 328 W HA -0.285 4.373 4.660 -0.002 0.000 0.304 328 W C 1.793 178.332 176.519 0.033 0.000 1.212 328 W CA 0.674 58.053 57.345 0.056 0.000 1.264 328 W CB -0.192 29.286 29.460 0.029 0.000 1.142 328 W HN 0.025 nan 8.180 nan 0.000 0.512 329 F N 0.201 120.083 119.950 -0.113 0.000 2.095 329 F HA -0.216 4.310 4.527 -0.002 0.000 0.298 329 F C 1.799 177.297 175.800 -0.504 0.000 1.104 329 F CA 2.375 60.109 58.000 -0.444 0.000 1.232 329 F CB -1.176 37.544 39.000 -0.467 0.000 0.987 329 F HN -0.161 nan 8.300 nan 0.000 0.475 330 W N 0.735 122.006 121.300 -0.048 0.000 2.476 330 W HA -0.021 4.638 4.660 -0.002 0.000 0.281 330 W C 2.332 178.758 176.519 -0.156 0.000 1.230 330 W CA 0.950 58.215 57.345 -0.133 0.000 1.287 330 W CB -0.556 28.924 29.460 0.033 0.000 1.108 330 W HN 0.016 nan 8.180 nan 0.000 0.567 331 E N 0.660 120.918 120.200 0.097 0.000 2.130 331 E HA -0.228 4.120 4.350 -0.002 0.000 0.196 331 E C 1.858 178.391 176.600 -0.111 0.000 0.998 331 E CA 1.368 57.813 56.400 0.074 0.000 0.806 331 E CB -0.578 29.268 29.700 0.243 0.000 0.738 331 E HN 0.355 nan 8.360 nan 0.000 0.459 332 L N -0.668 120.313 121.223 -0.404 0.000 2.478 332 L HA 0.094 4.433 4.340 -0.002 0.000 0.223 332 L C 1.417 178.084 176.870 -0.337 0.000 1.140 332 L CA 0.453 55.008 54.840 -0.476 0.000 0.842 332 L CB -0.133 41.432 42.059 -0.822 0.000 0.953 332 L HN 0.310 nan 8.230 nan 0.000 0.452 333 G N -0.431 108.192 108.800 -0.296 0.000 2.132 333 G HA2 -0.130 3.829 3.960 -0.002 0.000 0.228 333 G HA3 -0.130 3.829 3.960 -0.002 0.000 0.228 333 G C 0.811 175.493 174.900 -0.363 0.000 1.000 333 G CA 0.105 45.109 45.100 -0.160 0.000 0.693 333 G HN 0.681 nan 8.290 nan 0.000 0.515 334 G N -0.586 107.617 108.800 -0.994 0.000 2.651 334 G HA2 -0.200 3.759 3.960 -0.002 0.000 0.315 334 G HA3 -0.200 3.759 3.960 -0.002 0.000 0.315 334 G C 0.318 174.693 174.900 -0.875 0.000 1.258 334 G CA 0.877 45.028 45.100 -1.583 0.000 1.002 334 G HN 1.372 nan 8.290 nan 0.000 0.551 335 Y N 0.690 120.804 120.300 -0.310 0.000 2.567 335 Y HA 0.512 5.061 4.550 -0.002 0.000 0.333 335 Y C 0.393 176.246 175.900 -0.078 0.000 1.106 335 Y CA -0.113 57.882 58.100 -0.174 0.000 1.157 335 Y CB 1.382 39.773 38.460 -0.115 0.000 1.277 335 Y HN 0.538 nan 8.280 nan 0.000 0.490 336 D N 3.845 124.333 120.400 0.146 0.000 2.363 336 D HA 0.037 4.676 4.640 -0.002 0.000 0.263 336 D C -1.610 174.735 176.300 0.075 0.000 1.258 336 D CA -2.113 51.946 54.000 0.099 0.000 0.907 336 D CB 1.028 41.887 40.800 0.098 0.000 1.107 336 D HN 0.221 nan 8.370 nan 0.000 0.495 337 P HA -0.085 nan 4.420 nan 0.000 0.223 337 P C 1.170 178.481 177.300 0.018 0.000 1.144 337 P CA 0.666 63.798 63.100 0.053 0.000 0.783 337 P CB 0.169 31.906 31.700 0.063 0.000 0.771 338 G N -0.040 108.770 108.800 0.017 0.000 2.650 338 G HA2 0.004 3.963 3.960 -0.002 0.000 0.214 338 G HA3 0.004 3.963 3.960 -0.002 0.000 0.214 338 G C 0.769 175.662 174.900 -0.012 0.000 1.136 338 G CA -0.192 44.909 45.100 0.001 0.000 0.789 338 G HN 0.231 nan 8.290 nan 0.000 0.536 339 L N 1.295 122.505 121.223 -0.021 0.000 2.455 339 L HA 0.181 4.520 4.340 -0.002 0.000 0.272 339 L C 1.071 177.907 176.870 -0.056 0.000 1.174 339 L CA -0.711 54.100 54.840 -0.049 0.000 0.869 339 L CB 0.700 42.703 42.059 -0.094 0.000 1.130 339 L HN 0.064 nan 8.230 nan 0.000 0.474 340 E N 2.543 122.722 120.200 -0.036 0.000 3.020 340 E HA -0.023 4.326 4.350 -0.002 0.000 0.417 340 E C 1.531 178.115 176.600 -0.027 0.000 0.583 340 E CA 0.713 57.098 56.400 -0.025 0.000 2.559 340 E CB 0.040 29.740 29.700 -0.000 0.000 1.719 340 E HN 0.501 nan 8.360 nan 0.000 0.514 341 I N -1.710 118.875 120.570 0.026 0.000 2.494 341 I HA 0.011 4.180 4.170 -0.002 0.000 0.250 341 I C 0.575 176.787 176.117 0.159 0.000 1.112 341 I CA 0.658 61.987 61.300 0.049 0.000 1.438 341 I CB 0.158 38.206 38.000 0.081 0.000 1.111 341 I HN 0.256 nan 8.210 nan 0.000 0.431 342 W N -0.582 120.696 121.300 -0.037 0.000 3.213 342 W HA 0.529 5.188 4.660 -0.002 0.000 0.318 342 W C -0.497 175.993 176.519 -0.047 0.000 1.248 342 W CA -0.356 56.972 57.345 -0.029 0.000 1.187 342 W CB 1.111 30.614 29.460 0.072 0.000 1.403 342 W HN 0.250 nan 8.180 nan 0.000 0.556 343 G N 1.808 110.147 108.800 -0.768 0.000 2.785 343 G HA2 0.420 4.379 3.960 -0.002 0.000 0.686 343 G HA3 0.420 4.379 3.960 -0.002 0.000 0.686 343 G C 0.560 175.210 174.900 -0.417 0.000 1.155 343 G CA 0.589 45.245 45.100 -0.741 0.000 0.760 343 G HN 2.343 nan 8.290 nan 0.000 0.624 344 G N 0.971 109.511 108.800 -0.433 0.000 2.363 344 G HA2 -0.176 3.783 3.960 -0.002 0.000 0.238 344 G HA3 -0.176 3.783 3.960 -0.002 0.000 0.238 344 G C 1.226 175.939 174.900 -0.311 0.000 1.062 344 G CA 1.166 46.117 45.100 -0.249 0.000 0.629 344 G HN 2.101 nan 8.290 nan 0.000 0.514 345 E N 1.553 121.523 120.200 -0.384 0.000 2.153 345 E HA -0.108 4.241 4.350 -0.002 0.000 0.194 345 E C 2.335 178.769 176.600 -0.278 0.000 0.988 345 E CA 1.802 58.028 56.400 -0.289 0.000 0.811 345 E CB -0.594 28.746 29.700 -0.601 0.000 0.746 345 E HN 0.759 nan 8.360 nan 0.000 0.466 346 Q N 0.811 120.309 119.800 -0.502 0.000 2.124 346 Q HA -0.214 4.125 4.340 -0.002 0.000 0.202 346 Q C 1.811 177.450 176.000 -0.601 0.000 0.977 346 Q CA 1.534 57.000 55.803 -0.562 0.000 0.850 346 Q CB -0.780 27.534 28.738 -0.708 0.000 0.901 346 Q HN 0.589 nan 8.270 nan 0.000 0.429 347 Y N 1.535 121.516 120.300 -0.533 0.000 2.220 347 Y HA -0.111 4.438 4.550 -0.002 0.000 0.291 347 Y C 2.717 177.979 175.900 -1.065 0.000 1.129 347 Y CA 1.074 58.615 58.100 -0.931 0.000 1.161 347 Y CB -0.023 37.957 38.460 -0.799 0.000 0.997 347 Y HN 0.276 nan 8.280 nan 0.000 0.522 348 E N 0.861 120.794 120.200 -0.445 0.000 2.038 348 E HA -0.277 4.072 4.350 -0.002 0.000 0.195 348 E C 2.075 178.330 176.600 -0.574 0.000 1.000 348 E CA 1.719 57.864 56.400 -0.424 0.000 0.803 348 E CB -0.287 29.318 29.700 -0.157 0.000 0.750 348 E HN 0.408 nan 8.360 nan 0.000 0.448 349 I N 0.791 121.087 120.570 -0.457 0.000 2.226 349 I HA -0.225 3.944 4.170 -0.002 0.000 0.245 349 I C 2.275 178.100 176.117 -0.487 0.000 1.100 349 I CA 1.271 62.256 61.300 -0.524 0.000 1.374 349 I CB -0.167 37.504 38.000 -0.548 0.000 1.057 349 I HN 0.037 nan 8.210 nan 0.000 0.413 350 S N 0.304 115.739 115.700 -0.441 0.000 2.368 350 S HA -0.137 4.332 4.470 -0.002 0.000 0.225 350 S C 1.821 176.406 174.600 -0.025 0.000 1.030 350 S CA 1.387 59.459 58.200 -0.212 0.000 0.999 350 S CB -0.482 62.644 63.200 -0.123 0.000 0.844 350 S HN 0.400 nan 8.310 nan 0.000 0.459 351 F N 1.851 121.626 119.950 -0.291 0.000 2.171 351 F HA 0.035 4.561 4.527 -0.002 0.000 0.300 351 F C 2.142 177.683 175.800 -0.433 0.000 1.090 351 F CA 0.408 58.144 58.000 -0.440 0.000 1.293 351 F CB -0.912 37.814 39.000 -0.456 0.000 1.013 351 F HN 0.147 nan 8.300 nan 0.000 0.486 352 K N 0.319 120.387 120.400 -0.554 0.000 2.026 352 K HA -0.128 4.191 4.320 -0.002 0.000 0.208 352 K C 2.027 178.477 176.600 -0.250 0.000 1.048 352 K CA 1.794 57.697 56.287 -0.640 0.000 0.929 352 K CB -0.495 31.559 32.500 -0.744 0.000 0.713 352 K HN 0.123 nan 8.250 nan 0.000 0.439 353 V N -0.534 119.240 119.914 -0.233 0.000 2.332 353 V HA -0.240 3.879 4.120 -0.002 0.000 0.248 353 V C 1.880 177.994 176.094 0.033 0.000 1.055 353 V CA 1.713 63.926 62.300 -0.144 0.000 1.038 353 V CB -0.865 30.781 31.823 -0.295 0.000 0.651 353 V HN 0.400 nan 8.190 nan 0.000 0.450 354 W N -0.473 120.970 121.300 0.237 0.000 2.408 354 W HA 0.036 4.694 4.660 -0.002 0.000 0.311 354 W C 2.699 179.493 176.519 0.458 0.000 1.190 354 W CA 0.827 58.434 57.345 0.438 0.000 1.321 354 W CB -0.327 29.512 29.460 0.630 0.000 1.143 354 W HN 0.082 nan 8.180 nan 0.000 0.501 355 M N -0.836 119.143 119.600 0.632 0.000 2.358 355 M HA -0.135 4.344 4.480 -0.002 0.000 0.264 355 M C 0.578 176.992 176.300 0.189 0.000 1.064 355 M CA 0.980 56.514 55.300 0.391 0.000 1.093 355 M CB -0.441 32.410 32.600 0.418 0.000 1.401 355 M HN -0.030 nan 8.290 nan 0.000 0.440 356 c N 0.586 119.311 118.600 0.208 0.000 2.422 356 c HA 0.585 5.154 4.570 -0.002 0.000 0.301 356 c C 1.502 175.747 174.090 0.259 0.000 1.444 356 c CA -0.303 56.144 56.329 0.196 0.000 1.771 356 c CB -1.129 41.496 42.510 0.193 0.000 2.834 356 c HN 0.853 nan 8.230 nan 0.000 0.545 357 G N 0.661 109.578 108.800 0.195 0.000 2.213 357 G HA2 -0.084 3.875 3.960 -0.002 0.000 0.236 357 G HA3 -0.084 3.875 3.960 -0.002 0.000 0.236 357 G C 0.399 175.382 174.900 0.138 0.000 0.991 357 G CA 0.089 45.284 45.100 0.158 0.000 0.629 357 G HN 0.845 nan 8.290 nan 0.000 0.517 358 G N -0.783 108.183 108.800 0.276 0.000 2.702 358 G HA2 0.796 4.755 3.960 -0.002 0.000 0.254 358 G HA3 0.796 4.755 3.960 -0.002 0.000 0.254 358 G C -0.117 174.696 174.900 -0.145 0.000 1.380 358 G CA -0.472 44.716 45.100 0.147 0.000 1.042 358 G HN 0.571 nan 8.290 nan 0.000 0.557 359 R N -1.897 118.355 120.500 -0.414 0.000 2.795 359 R HA 0.619 4.958 4.340 -0.002 0.000 0.268 359 R C -1.277 174.459 176.300 -0.940 0.000 1.041 359 R CA -0.780 54.634 56.100 -1.143 0.000 0.927 359 R CB 2.218 32.191 30.300 -0.545 0.000 1.235 359 R HN 0.503 nan 8.270 nan 0.000 0.463 360 M N 0.984 119.994 119.600 -0.984 0.000 2.326 360 M HA 0.408 4.887 4.480 -0.002 0.000 0.292 360 M C -1.825 174.482 176.300 0.012 0.000 1.081 360 M CA -0.152 54.970 55.300 -0.296 0.000 0.919 360 M CB 2.305 34.808 32.600 -0.161 0.000 1.634 360 M HN 0.530 nan 8.290 nan 0.000 0.451 361 E N 2.187 122.358 120.200 -0.048 0.000 2.314 361 E HA 0.372 4.721 4.350 -0.002 0.000 0.272 361 E C -1.836 174.645 176.600 -0.199 0.000 0.884 361 E CA -0.948 55.397 56.400 -0.092 0.000 0.753 361 E CB 2.140 31.808 29.700 -0.055 0.000 1.213 361 E HN 0.537 nan 8.360 nan 0.000 0.432 362 D N 1.462 121.574 120.400 -0.479 0.000 2.198 362 D HA 0.319 4.958 4.640 -0.002 0.000 0.245 362 D C -0.913 175.153 176.300 -0.391 0.000 1.079 362 D CA -0.335 53.350 54.000 -0.527 0.000 0.854 362 D CB 0.914 41.140 40.800 -0.955 0.000 1.148 362 D HN 0.160 nan 8.370 nan 0.000 0.456 363 I N 4.917 125.416 120.570 -0.119 0.000 2.347 363 I HA 0.226 4.394 4.170 -0.002 0.000 0.283 363 I C -1.653 174.526 176.117 0.103 0.000 1.058 363 I CA -1.953 59.351 61.300 0.007 0.000 1.202 363 I CB 1.562 39.569 38.000 0.012 0.000 1.386 363 I HN 0.239 nan 8.210 nan 0.000 0.475 364 P HA -0.158 nan 4.420 nan 0.000 0.217 364 P C 1.168 178.594 177.300 0.209 0.000 1.148 364 P CA 1.434 64.677 63.100 0.239 0.000 0.828 364 P CB 0.153 32.011 31.700 0.264 0.000 0.783 365 c N -1.990 116.727 118.600 0.196 0.000 2.522 365 c HA 0.165 4.733 4.570 -0.002 0.000 0.271 365 c C 1.407 175.600 174.090 0.171 0.000 1.425 365 c CA 0.198 56.651 56.329 0.207 0.000 1.751 365 c CB -1.537 41.124 42.510 0.252 0.000 1.775 365 c HN 0.181 nan 8.230 nan 0.000 0.557 366 S N 1.018 116.807 115.700 0.150 0.000 2.456 366 S HA 0.635 5.104 4.470 -0.002 0.000 0.316 366 S C -0.659 174.066 174.600 0.207 0.000 1.089 366 S CA -0.443 57.861 58.200 0.172 0.000 1.101 366 S CB 0.148 63.418 63.200 0.117 0.000 0.995 366 S HN 0.541 nan 8.310 nan 0.000 0.468 367 R N 2.846 123.488 120.500 0.237 0.000 2.628 367 R HA 0.700 5.039 4.340 -0.002 0.000 0.288 367 R C -1.618 174.777 176.300 0.158 0.000 0.980 367 R CA -0.883 55.340 56.100 0.205 0.000 0.891 367 R CB 2.192 32.631 30.300 0.233 0.000 1.188 367 R HN 0.421 nan 8.270 nan 0.000 0.450 368 V N 1.184 121.160 119.914 0.104 0.000 2.638 368 V HA 0.506 4.625 4.120 -0.002 0.000 0.306 368 V C 0.385 176.518 176.094 0.065 0.000 1.052 368 V CA -0.977 61.323 62.300 -0.001 0.000 0.885 368 V CB 2.065 33.804 31.823 -0.139 0.000 0.999 368 V HN 0.957 nan 8.190 nan 0.000 0.424 369 G N 1.843 110.725 108.800 0.137 0.000 2.467 369 G HA2 0.485 4.444 3.960 -0.002 0.000 0.257 369 G HA3 0.485 4.444 3.960 -0.002 0.000 0.257 369 G C -0.715 174.177 174.900 -0.013 0.000 1.227 369 G CA -0.027 45.090 45.100 0.030 0.000 0.835 369 G HN 0.828 nan 8.290 nan 0.000 0.556 370 H N 1.373 120.345 119.070 -0.163 0.000 2.865 370 H HA 0.298 4.853 4.556 -0.002 0.000 0.362 370 H C -0.965 174.195 175.328 -0.280 0.000 1.114 370 H CA -0.712 55.202 56.048 -0.224 0.000 1.208 370 H CB 1.865 31.435 29.762 -0.320 0.000 1.727 370 H HN 0.311 nan 8.280 nan 0.000 0.534 371 I N 5.629 125.629 120.570 -0.951 0.000 2.301 371 I HA 0.064 4.233 4.170 -0.002 0.000 0.292 371 I C -0.496 175.189 176.117 -0.719 0.000 1.046 371 I CA -0.508 60.330 61.300 -0.770 0.000 1.282 371 I CB 0.050 37.443 38.000 -1.013 0.000 1.409 371 I HN 0.361 nan 8.210 nan 0.000 0.484 372 Y N 5.965 126.181 120.300 -0.139 0.000 2.359 372 Y HA 0.280 4.828 4.550 -0.002 0.000 0.334 372 Y C 0.878 176.843 175.900 0.108 0.000 1.058 372 Y CA -0.409 57.758 58.100 0.111 0.000 1.244 372 Y CB 0.403 38.972 38.460 0.183 0.000 1.187 372 Y HN 0.429 nan 8.280 nan 0.000 0.510 373 R N 2.303 122.904 120.500 0.168 0.000 2.590 373 R HA 0.008 4.347 4.340 -0.002 0.000 0.274 373 R C 1.219 177.520 176.300 0.002 0.000 1.061 373 R CA -0.285 55.851 56.100 0.060 0.000 1.081 373 R CB 0.643 30.916 30.300 -0.044 0.000 0.984 373 R HN 0.702 nan 8.270 nan 0.000 0.448 374 K N 1.810 122.053 120.400 -0.261 0.000 2.228 374 K HA -0.080 4.239 4.320 -0.002 0.000 0.202 374 K C -0.440 176.120 176.600 -0.067 0.000 1.051 374 K CA 1.099 57.157 56.287 -0.383 0.000 0.960 374 K CB 0.297 32.369 32.500 -0.714 0.000 0.743 374 K HN 0.582 nan 8.250 nan 0.000 0.458 375 Y N -4.851 115.367 120.300 -0.136 0.000 2.702 375 Y HA 0.374 4.923 4.550 -0.002 0.000 0.336 375 Y C -1.211 174.581 175.900 -0.181 0.000 1.203 375 Y CA -1.713 56.302 58.100 -0.141 0.000 1.072 375 Y CB 0.907 39.283 38.460 -0.138 0.000 1.327 375 Y HN -0.400 nan 8.280 nan 0.000 0.456 376 V N 4.047 123.949 119.914 -0.020 0.000 2.427 376 V HA 0.173 4.292 4.120 -0.002 0.000 0.268 376 V C -1.417 174.575 176.094 -0.170 0.000 1.046 376 V CA -0.805 61.321 62.300 -0.290 0.000 0.970 376 V CB 0.842 32.389 31.823 -0.460 0.000 1.001 376 V HN 0.855 nan 8.190 nan 0.000 0.476 377 P HA -0.003 nan 4.420 nan 0.000 0.216 377 P C 0.524 177.815 177.300 -0.016 0.000 1.154 377 P CA 0.506 63.572 63.100 -0.057 0.000 0.857 377 P CB 0.163 31.813 31.700 -0.085 0.000 0.787 378 Y N 1.892 122.255 120.300 0.104 0.000 2.469 378 Y HA 0.209 4.757 4.550 -0.002 0.000 0.353 378 Y C 0.917 176.883 175.900 0.111 0.000 1.269 378 Y CA -1.109 57.088 58.100 0.163 0.000 1.504 378 Y CB -0.391 38.259 38.460 0.318 0.000 1.369 378 Y HN -0.093 nan 8.280 nan 0.000 0.654 379 K N 0.925 121.554 120.400 0.381 0.000 2.156 379 K HA 0.647 4.966 4.320 -0.002 0.000 0.250 379 K C -1.196 175.540 176.600 0.226 0.000 0.955 379 K CA -0.872 55.548 56.287 0.222 0.000 0.855 379 K CB 2.141 34.736 32.500 0.159 0.000 1.101 379 K HN 0.829 nan 8.250 nan 0.000 0.434 380 V N -1.006 118.993 119.914 0.142 0.000 2.448 380 V HA 0.416 4.535 4.120 -0.002 0.000 0.295 380 V C -2.472 173.660 176.094 0.063 0.000 1.025 380 V CA -2.040 60.323 62.300 0.104 0.000 0.859 380 V CB 0.599 32.481 31.823 0.098 0.000 0.988 380 V HN 0.702 nan 8.190 nan 0.000 0.431 381 P HA 0.240 nan 4.420 nan 0.000 0.270 381 P C 0.159 177.474 177.300 0.024 0.000 1.216 381 P CA 0.441 63.559 63.100 0.029 0.000 0.788 381 P CB 0.252 31.957 31.700 0.007 0.000 0.883 382 A N 1.349 124.180 122.820 0.019 0.000 2.445 382 A HA 0.472 4.790 4.320 -0.002 0.000 0.242 382 A C 1.146 178.735 177.584 0.008 0.000 1.075 382 A CA 0.294 52.340 52.037 0.014 0.000 0.777 382 A CB -0.865 18.142 19.000 0.012 0.000 1.013 382 A HN 0.984 nan 8.150 nan 0.000 0.493 383 G N -0.167 108.638 108.800 0.007 0.000 2.324 383 G HA2 0.078 4.037 3.960 -0.002 0.000 0.292 383 G HA3 0.078 4.037 3.960 -0.002 0.000 0.292 383 G C -0.300 174.600 174.900 0.000 0.000 1.079 383 G CA 0.185 45.286 45.100 0.001 0.000 1.026 383 G HN 1.626 nan 8.290 nan 0.000 0.506 384 V N 0.238 120.157 119.914 0.009 0.000 2.655 384 V HA 0.834 4.953 4.120 -0.002 0.000 0.301 384 V C 0.095 176.206 176.094 0.028 0.000 1.082 384 V CA -0.075 62.235 62.300 0.016 0.000 0.899 384 V CB 2.075 33.913 31.823 0.024 0.000 1.014 384 V HN 1.470 nan 8.190 nan 0.000 0.429 385 S N 4.055 119.770 115.700 0.026 0.000 2.588 385 S HA 0.602 5.071 4.470 -0.002 0.000 0.275 385 S C 0.133 174.769 174.600 0.060 0.000 1.130 385 S CA -0.609 57.617 58.200 0.043 0.000 0.855 385 S CB 2.035 65.248 63.200 0.021 0.000 1.116 385 S HN 0.601 nan 8.310 nan 0.000 0.472 386 L N 2.235 123.525 121.223 0.111 0.000 2.131 386 L HA 0.159 4.497 4.340 -0.002 0.000 0.210 386 L C 2.599 179.514 176.870 0.076 0.000 1.092 386 L CA 2.540 57.471 54.840 0.151 0.000 0.759 386 L CB -1.467 40.731 42.059 0.232 0.000 0.903 386 L HN 0.987 nan 8.230 nan 0.000 0.435 387 A N -0.437 122.393 122.820 0.017 0.000 1.859 387 A HA -0.274 4.045 4.320 -0.002 0.000 0.217 387 A C 2.467 179.906 177.584 -0.243 0.000 1.198 387 A CA 1.927 53.838 52.037 -0.211 0.000 0.629 387 A CB -0.681 18.064 19.000 -0.424 0.000 0.830 387 A HN 0.410 nan 8.150 nan 0.000 0.446 388 R N -0.083 120.322 120.500 -0.158 0.000 2.096 388 R HA -0.146 4.193 4.340 -0.002 0.000 0.240 388 R C 1.954 178.225 176.300 -0.048 0.000 1.139 388 R CA 1.771 57.805 56.100 -0.110 0.000 0.952 388 R CB -0.882 29.376 30.300 -0.070 0.000 0.854 388 R HN 0.654 nan 8.270 nan 0.000 0.436 389 N N 0.680 119.371 118.700 -0.016 0.000 2.043 389 N HA -0.170 4.569 4.740 -0.002 0.000 0.193 389 N C 1.863 177.390 175.510 0.028 0.000 1.037 389 N CA 1.016 54.067 53.050 0.002 0.000 0.851 389 N CB -0.433 38.053 38.487 -0.002 0.000 1.027 389 N HN 0.049 nan 8.380 nan 0.000 0.422 390 L N 2.015 123.270 121.223 0.053 0.000 2.043 390 L HA -0.132 4.207 4.340 -0.002 0.000 0.212 390 L C 2.305 179.252 176.870 0.129 0.000 1.075 390 L CA 1.526 56.431 54.840 0.107 0.000 0.752 390 L CB -0.893 41.277 42.059 0.185 0.000 0.891 390 L HN 0.092 nan 8.230 nan 0.000 0.432 391 K N -0.030 120.425 120.400 0.092 0.000 2.063 391 K HA -0.161 4.158 4.320 -0.002 0.000 0.208 391 K C 2.252 178.914 176.600 0.104 0.000 1.048 391 K CA 1.443 57.804 56.287 0.124 0.000 0.928 391 K CB -0.155 32.339 32.500 -0.010 0.000 0.713 391 K HN 0.308 nan 8.250 nan 0.000 0.442 392 R N -0.101 120.436 120.500 0.062 0.000 2.120 392 R HA -0.074 4.265 4.340 -0.002 0.000 0.234 392 R C 2.279 178.650 176.300 0.118 0.000 1.123 392 R CA 1.119 57.258 56.100 0.064 0.000 0.975 392 R CB -0.156 30.170 30.300 0.044 0.000 0.866 392 R HN -0.003 nan 8.270 nan 0.000 0.446 393 V N 0.612 120.611 119.914 0.142 0.000 2.346 393 V HA -0.147 3.972 4.120 -0.002 0.000 0.244 393 V C 2.409 178.646 176.094 0.238 0.000 1.037 393 V CA 1.778 64.216 62.300 0.229 0.000 1.029 393 V CB -0.585 31.334 31.823 0.160 0.000 0.663 393 V HN 0.355 nan 8.190 nan 0.000 0.454 394 A N -0.190 122.716 122.820 0.143 0.000 1.865 394 A HA -0.220 4.099 4.320 -0.002 0.000 0.217 394 A C 2.189 179.810 177.584 0.062 0.000 1.191 394 A CA 1.749 53.826 52.037 0.068 0.000 0.623 394 A CB -0.522 18.512 19.000 0.056 0.000 0.826 394 A HN 0.501 nan 8.150 nan 0.000 0.444 395 E N -0.233 120.027 120.200 0.099 0.000 2.118 395 E HA -0.135 4.214 4.350 -0.002 0.000 0.195 395 E C 2.112 178.696 176.600 -0.026 0.000 0.992 395 E CA 1.536 57.971 56.400 0.057 0.000 0.804 395 E CB -0.384 29.351 29.700 0.059 0.000 0.741 395 E HN 0.453 nan 8.360 nan 0.000 0.458 396 V N -1.497 118.383 119.914 -0.057 0.000 2.725 396 V HA -0.117 4.002 4.120 -0.002 0.000 0.247 396 V C 1.306 177.104 176.094 -0.492 0.000 1.058 396 V CA 1.252 63.369 62.300 -0.306 0.000 1.080 396 V CB -0.333 31.256 31.823 -0.389 0.000 0.713 396 V HN 0.286 nan 8.190 nan 0.000 0.465 397 W N -2.384 118.932 121.300 0.026 0.000 2.782 397 W HA 0.369 5.028 4.660 -0.001 0.000 0.268 397 W C 1.871 178.310 176.519 -0.134 0.000 1.043 397 W CA -0.240 57.127 57.345 0.038 0.000 1.387 397 W CB 0.026 29.582 29.460 0.159 0.000 0.904 397 W HN -0.011 nan 8.180 nan 0.000 0.625 398 M N 0.808 120.325 119.600 -0.139 0.000 2.618 398 M HA 0.007 4.486 4.480 -0.002 0.000 0.240 398 M C 0.101 176.272 176.300 -0.215 0.000 1.123 398 M CA 0.695 55.592 55.300 -0.670 0.000 1.060 398 M CB -0.588 31.637 32.600 -0.626 0.000 1.535 398 M HN -0.120 nan 8.290 nan 0.000 0.507 399 D N 1.304 121.710 120.400 0.010 0.000 3.584 399 D HA -0.281 4.358 4.640 -0.002 0.000 0.153 399 D C 0.906 177.242 176.300 0.059 0.000 0.949 399 D CA 2.314 56.376 54.000 0.102 0.000 1.011 399 D CB -0.570 40.382 40.800 0.253 0.000 0.476 399 D HN 0.416 nan 8.370 nan 0.000 0.460 400 E N -0.733 119.522 120.200 0.091 0.000 2.204 400 E HA -0.109 4.240 4.350 -0.002 0.000 0.194 400 E C 2.076 178.527 176.600 -0.248 0.000 0.989 400 E CA 1.101 57.441 56.400 -0.100 0.000 0.824 400 E CB -0.367 29.242 29.700 -0.152 0.000 0.756 400 E HN 0.543 nan 8.360 nan 0.000 0.477 401 Y N 0.959 121.234 120.300 -0.040 0.000 2.497 401 Y HA 0.003 4.553 4.550 -0.002 0.000 0.292 401 Y C 2.378 178.199 175.900 -0.133 0.000 1.137 401 Y CA 0.620 58.753 58.100 0.056 0.000 1.285 401 Y CB -0.506 38.136 38.460 0.303 0.000 0.991 401 Y HN 0.118 nan 8.280 nan 0.000 0.556 402 A N 0.190 122.926 122.820 -0.140 0.000 1.978 402 A HA -0.275 4.044 4.320 -0.002 0.000 0.220 402 A C 2.114 179.244 177.584 -0.755 0.000 1.170 402 A CA 1.910 53.727 52.037 -0.366 0.000 0.636 402 A CB -0.563 18.277 19.000 -0.267 0.000 0.810 402 A HN 0.404 nan 8.150 nan 0.000 0.448 403 E N -0.472 119.392 120.200 -0.561 0.000 2.085 403 E HA -0.217 4.132 4.350 -0.002 0.000 0.194 403 E C 1.533 177.861 176.600 -0.453 0.000 0.994 403 E CA 1.760 57.866 56.400 -0.491 0.000 0.801 403 E CB -0.632 28.795 29.700 -0.455 0.000 0.743 403 E HN 0.758 nan 8.360 nan 0.000 0.453 404 Y N -0.136 119.970 120.300 -0.324 0.000 2.315 404 Y HA -0.145 4.404 4.550 -0.002 0.000 0.288 404 Y C 2.094 177.904 175.900 -0.149 0.000 1.154 404 Y CA 0.880 58.785 58.100 -0.325 0.000 1.229 404 Y CB -0.143 37.907 38.460 -0.683 0.000 0.980 404 Y HN 0.113 nan 8.280 nan 0.000 0.540 405 I N -1.597 118.939 120.570 -0.058 0.000 2.333 405 I HA -0.259 3.910 4.170 -0.002 0.000 0.246 405 I C 1.515 177.588 176.117 -0.074 0.000 1.106 405 I CA 0.928 62.196 61.300 -0.054 0.000 1.411 405 I CB -0.397 37.501 38.000 -0.170 0.000 1.082 405 I HN 0.167 nan 8.210 nan 0.000 0.420 406 Y N 1.194 121.482 120.300 -0.019 0.000 2.373 406 Y HA -0.112 4.437 4.550 -0.002 0.000 0.293 406 Y C 2.410 178.295 175.900 -0.026 0.000 1.129 406 Y CA 0.365 58.448 58.100 -0.028 0.000 1.226 406 Y CB -1.117 37.355 38.460 0.021 0.000 1.000 406 Y HN 0.268 nan 8.280 nan 0.000 0.549 407 Q N -0.104 119.758 119.800 0.103 0.000 2.488 407 Q HA -0.063 4.276 4.340 -0.002 0.000 0.211 407 Q C 1.604 177.643 176.000 0.065 0.000 0.967 407 Q CA 0.773 56.615 55.803 0.065 0.000 0.926 407 Q CB 0.000 28.755 28.738 0.027 0.000 0.992 407 Q HN 0.501 nan 8.270 nan 0.000 0.506 408 R N -0.499 120.039 120.500 0.063 0.000 2.257 408 R HA 0.208 4.547 4.340 -0.002 0.000 0.195 408 R C 0.384 176.700 176.300 0.027 0.000 0.921 408 R CA 0.174 56.313 56.100 0.065 0.000 1.069 408 R CB 0.791 31.149 30.300 0.097 0.000 1.115 408 R HN -0.123 nan 8.270 nan 0.000 0.571 409 R N 0.680 121.155 120.500 -0.043 0.000 2.585 409 R HA 0.220 4.559 4.340 -0.002 0.000 0.278 409 R C -2.375 173.943 176.300 0.030 0.000 1.663 409 R CA -1.544 54.499 56.100 -0.097 0.000 1.592 409 R CB 1.503 31.506 30.300 -0.495 0.000 1.200 409 R HN -0.061 nan 8.270 nan 0.000 0.611 410 P HA -0.253 nan 4.420 nan 0.000 0.218 410 P C 1.075 178.454 177.300 0.133 0.000 1.146 410 P CA 1.148 64.313 63.100 0.107 0.000 0.813 410 P CB 0.308 32.052 31.700 0.072 0.000 0.778 411 E N -1.452 118.867 120.200 0.198 0.000 2.338 411 E HA -0.199 4.149 4.350 -0.002 0.000 0.197 411 E C 1.085 177.818 176.600 0.222 0.000 1.007 411 E CA 1.197 57.714 56.400 0.195 0.000 0.849 411 E CB -1.169 28.650 29.700 0.199 0.000 0.774 411 E HN 0.330 nan 8.360 nan 0.000 0.506 412 Y N 1.680 121.976 120.300 -0.007 0.000 2.509 412 Y HA 0.061 4.610 4.550 -0.002 0.000 0.293 412 Y C 2.391 178.064 175.900 -0.379 0.000 1.133 412 Y CA 0.344 58.394 58.100 -0.082 0.000 1.283 412 Y CB -0.180 38.364 38.460 0.140 0.000 1.001 412 Y HN 0.016 nan 8.280 nan 0.000 0.555 413 R N -0.881 119.496 120.500 -0.205 0.000 2.064 413 R HA -0.118 4.221 4.340 -0.002 0.000 0.228 413 R C 0.659 176.903 176.300 -0.093 0.000 1.144 413 R CA 1.417 57.339 56.100 -0.296 0.000 0.932 413 R CB -0.591 29.634 30.300 -0.124 0.000 0.833 413 R HN 0.193 nan 8.270 nan 0.000 0.429 414 H N -0.008 118.989 119.070 -0.121 0.000 2.713 414 H HA 0.217 4.772 4.556 -0.002 0.000 0.294 414 H C -1.237 174.044 175.328 -0.078 0.000 1.366 414 H CA -0.176 55.820 56.048 -0.086 0.000 1.139 414 H CB -0.218 29.512 29.762 -0.054 0.000 1.487 414 H HN -0.105 nan 8.280 nan 0.000 0.504 415 L N 1.518 122.693 121.223 -0.080 0.000 2.342 415 L HA 0.334 4.673 4.340 -0.002 0.000 0.276 415 L C -0.140 176.653 176.870 -0.128 0.000 0.997 415 L CA -0.751 54.028 54.840 -0.101 0.000 0.838 415 L CB 0.905 42.883 42.059 -0.134 0.000 1.224 415 L HN 0.218 nan 8.230 nan 0.000 0.416 416 S N 3.688 119.319 115.700 -0.115 0.000 2.546 416 S HA 0.336 4.805 4.470 -0.002 0.000 0.290 416 S C 0.865 175.412 174.600 -0.089 0.000 1.290 416 S CA 0.090 58.227 58.200 -0.104 0.000 1.069 416 S CB 0.969 64.117 63.200 -0.086 0.000 0.846 416 S HN 0.947 nan 8.310 nan 0.000 0.495 417 A N 3.344 126.119 122.820 -0.075 0.000 2.500 417 A HA 0.671 4.990 4.320 -0.002 0.000 0.267 417 A C 1.352 178.912 177.584 -0.041 0.000 1.290 417 A CA 0.048 52.053 52.037 -0.055 0.000 0.928 417 A CB -1.219 17.761 19.000 -0.033 0.000 1.066 417 A HN 2.259 nan 8.150 nan 0.000 0.516 418 G N 0.012 108.784 108.800 -0.047 0.000 2.645 418 G HA2 -0.238 3.721 3.960 -0.002 0.000 0.246 418 G HA3 -0.238 3.721 3.960 -0.002 0.000 0.246 418 G C -0.413 174.466 174.900 -0.035 0.000 1.322 418 G CA 0.026 45.104 45.100 -0.038 0.000 0.898 418 G HN 0.506 nan 8.290 nan 0.000 0.573 419 D N 0.435 120.818 120.400 -0.028 0.000 2.295 419 D HA 0.358 4.997 4.640 -0.002 0.000 0.248 419 D C 1.583 177.870 176.300 -0.022 0.000 1.154 419 D CA 0.315 54.299 54.000 -0.027 0.000 0.857 419 D CB 1.253 42.039 40.800 -0.023 0.000 1.117 419 D HN 0.951 nan 8.370 nan 0.000 0.468 420 V N 1.781 121.678 119.914 -0.028 0.000 3.605 420 V HA 0.256 4.375 4.120 -0.002 0.000 0.284 420 V C 2.084 178.152 176.094 -0.043 0.000 1.386 420 V CA 0.555 62.837 62.300 -0.030 0.000 1.053 420 V CB -0.038 31.764 31.823 -0.034 0.000 0.857 420 V HN 0.507 nan 8.190 nan 0.000 0.436 421 A N 1.699 124.496 122.820 -0.039 0.000 1.903 421 A HA -0.179 4.140 4.320 -0.002 0.000 0.219 421 A C 2.276 179.836 177.584 -0.040 0.000 1.191 421 A CA 2.926 54.938 52.037 -0.041 0.000 0.638 421 A CB -0.955 18.025 19.000 -0.032 0.000 0.823 421 A HN 0.554 nan 8.150 nan 0.000 0.451 422 V N -0.259 119.639 119.914 -0.027 0.000 2.343 422 V HA -0.280 3.839 4.120 -0.002 0.000 0.247 422 V C 2.709 178.788 176.094 -0.024 0.000 1.051 422 V CA 2.037 64.326 62.300 -0.018 0.000 1.036 422 V CB -0.913 30.907 31.823 -0.004 0.000 0.654 422 V HN 0.549 nan 8.190 nan 0.000 0.451 423 Q N 0.558 120.342 119.800 -0.028 0.000 2.016 423 Q HA -0.166 4.173 4.340 -0.002 0.000 0.200 423 Q C 2.298 178.223 176.000 -0.125 0.000 0.978 423 Q CA 1.521 57.302 55.803 -0.036 0.000 0.833 423 Q CB -0.486 28.245 28.738 -0.012 0.000 0.895 423 Q HN 0.618 nan 8.270 nan 0.000 0.427 424 K N 0.885 121.192 120.400 -0.154 0.000 2.113 424 K HA -0.182 4.137 4.320 -0.002 0.000 0.208 424 K C 2.084 178.587 176.600 -0.161 0.000 1.047 424 K CA 1.220 57.381 56.287 -0.210 0.000 0.928 424 K CB -0.132 32.278 32.500 -0.151 0.000 0.716 424 K HN 0.115 nan 8.250 nan 0.000 0.446 425 K N 1.234 121.576 120.400 -0.097 0.000 2.147 425 K HA -0.159 4.160 4.320 -0.002 0.000 0.205 425 K C 2.136 178.705 176.600 -0.052 0.000 1.049 425 K CA 0.836 57.085 56.287 -0.062 0.000 0.936 425 K CB -0.024 32.454 32.500 -0.037 0.000 0.722 425 K HN 0.024 nan 8.250 nan 0.000 0.446 426 L N 1.731 122.923 121.223 -0.052 0.000 2.027 426 L HA -0.112 4.227 4.340 -0.002 0.000 0.206 426 L C 2.530 179.389 176.870 -0.017 0.000 1.074 426 L CA 1.623 56.458 54.840 -0.009 0.000 0.745 426 L CB -0.623 41.457 42.059 0.034 0.000 0.898 426 L HN 0.132 nan 8.230 nan 0.000 0.433 427 R N -0.532 119.878 120.500 -0.150 0.000 2.083 427 R HA -0.179 4.160 4.340 -0.002 0.000 0.237 427 R C 2.349 178.597 176.300 -0.086 0.000 1.137 427 R CA 1.942 57.901 56.100 -0.235 0.000 0.951 427 R CB -0.379 29.463 30.300 -0.763 0.000 0.851 427 R HN 0.686 nan 8.270 nan 0.000 0.434 428 S N -0.195 115.449 115.700 -0.093 0.000 2.406 428 S HA -0.125 4.344 4.470 -0.002 0.000 0.228 428 S C 2.021 176.618 174.600 -0.005 0.000 1.020 428 S CA 1.083 59.258 58.200 -0.042 0.000 0.965 428 S CB -0.281 62.890 63.200 -0.048 0.000 0.798 428 S HN 0.510 nan 8.310 nan 0.000 0.488 429 S N 1.507 117.207 115.700 0.000 0.000 2.474 429 S HA 0.161 4.630 4.470 -0.002 0.000 0.235 429 S C 1.593 176.220 174.600 0.045 0.000 0.997 429 S CA 0.504 58.716 58.200 0.020 0.000 0.949 429 S CB -0.677 62.534 63.200 0.019 0.000 0.766 429 S HN 0.536 nan 8.310 nan 0.000 0.517 430 L N 0.578 121.839 121.223 0.062 0.000 2.529 430 L HA 0.233 4.571 4.340 -0.002 0.000 0.223 430 L C -0.193 176.732 176.870 0.092 0.000 1.113 430 L CA -0.186 54.712 54.840 0.097 0.000 0.861 430 L CB -0.529 41.614 42.059 0.140 0.000 1.012 430 L HN 0.220 nan 8.230 nan 0.000 0.461 431 N N 0.224 118.963 118.700 0.065 0.000 2.568 431 N HA -0.155 4.584 4.740 -0.002 0.000 0.277 431 N C -0.704 174.842 175.510 0.060 0.000 1.200 431 N CA 0.510 53.589 53.050 0.048 0.000 0.702 431 N CB -1.672 36.836 38.487 0.035 0.000 0.889 431 N HN 0.205 nan 8.380 nan 0.000 0.546 432 c N 0.835 119.487 118.600 0.086 0.000 2.349 432 c HA 0.479 5.048 4.570 -0.002 0.000 0.361 432 c C 1.214 175.336 174.090 0.052 0.000 1.189 432 c CA -1.070 55.328 56.329 0.115 0.000 2.155 432 c CB 1.615 44.299 42.510 0.290 0.000 2.336 432 c HN 0.307 nan 8.230 nan 0.000 0.540 433 K N 1.115 121.501 120.400 -0.025 0.000 2.118 433 K HA 0.316 4.635 4.320 -0.002 0.000 0.240 433 K C 0.561 177.256 176.600 0.158 0.000 1.035 433 K CA 0.140 56.375 56.287 -0.086 0.000 0.899 433 K CB 0.441 32.627 32.500 -0.523 0.000 1.085 433 K HN 0.915 nan 8.250 nan 0.000 0.498 434 S N -0.575 115.258 115.700 0.223 0.000 2.624 434 S HA 0.126 4.595 4.470 -0.002 0.000 0.263 434 S C 1.067 175.921 174.600 0.424 0.000 1.287 434 S CA -0.516 57.868 58.200 0.308 0.000 0.990 434 S CB 0.266 63.636 63.200 0.283 0.000 0.950 434 S HN 0.558 nan 8.310 nan 0.000 0.561 435 F N 1.130 121.244 119.950 0.275 0.000 2.325 435 F HA 0.106 4.632 4.527 -0.002 0.000 0.299 435 F C 2.231 178.146 175.800 0.191 0.000 1.090 435 F CA 1.212 59.334 58.000 0.204 0.000 1.392 435 F CB -0.207 38.840 39.000 0.079 0.000 1.053 435 F HN 0.658 nan 8.300 nan 0.000 0.521 436 K N 0.216 120.829 120.400 0.355 0.000 2.032 436 K HA -0.283 4.035 4.320 -0.002 0.000 0.209 436 K C 1.887 178.577 176.600 0.149 0.000 1.048 436 K CA 2.232 58.709 56.287 0.316 0.000 0.927 436 K CB -1.111 31.615 32.500 0.376 0.000 0.712 436 K HN 0.488 nan 8.250 nan 0.000 0.441 437 W N 0.270 121.604 121.300 0.056 0.000 2.318 437 W HA -0.276 4.383 4.660 -0.002 0.000 0.313 437 W C 1.829 178.310 176.519 -0.063 0.000 1.221 437 W CA 2.207 59.567 57.345 0.024 0.000 1.266 437 W CB -0.771 28.736 29.460 0.079 0.000 1.150 437 W HN 0.173 nan 8.180 nan 0.000 0.496 438 F N 0.817 120.663 119.950 -0.172 0.000 2.091 438 F HA -0.342 4.184 4.527 -0.002 0.000 0.299 438 F C 2.222 177.588 175.800 -0.724 0.000 1.103 438 F CA 2.646 60.295 58.000 -0.585 0.000 1.228 438 F CB -0.582 38.070 39.000 -0.580 0.000 0.984 438 F HN -0.186 nan 8.300 nan 0.000 0.477 439 M N -0.074 119.123 119.600 -0.672 0.000 2.159 439 M HA -0.142 4.337 4.480 -0.002 0.000 0.263 439 M C 2.101 178.173 176.300 -0.380 0.000 1.063 439 M CA 1.772 56.737 55.300 -0.559 0.000 1.110 439 M CB -1.742 30.589 32.600 -0.448 0.000 1.374 439 M HN 0.134 nan 8.290 nan 0.000 0.411 440 T N 0.095 114.459 114.554 -0.318 0.000 2.937 440 T HA -0.011 4.338 4.350 -0.002 0.000 0.260 440 T C 1.839 176.367 174.700 -0.287 0.000 1.051 440 T CA 0.889 62.865 62.100 -0.207 0.000 1.141 440 T CB 0.249 69.047 68.868 -0.117 0.000 0.879 440 T HN 0.142 nan 8.240 nan 0.000 0.459 441 K N 0.230 120.279 120.400 -0.584 0.000 2.354 441 K HA 0.335 4.654 4.320 -0.002 0.000 0.194 441 K C 1.508 177.750 176.600 -0.596 0.000 1.045 441 K CA 0.230 56.164 56.287 -0.589 0.000 1.026 441 K CB 0.367 32.360 32.500 -0.845 0.000 0.866 441 K HN 0.299 nan 8.250 nan 0.000 0.530 442 I N -0.318 119.702 120.570 -0.917 0.000 3.345 442 I HA 0.129 4.298 4.170 -0.002 0.000 0.258 442 I C 1.145 176.676 176.117 -0.977 0.000 1.134 442 I CA 0.503 61.150 61.300 -1.087 0.000 1.457 442 I CB -0.897 36.126 38.000 -1.627 0.000 1.425 442 I HN -0.192 nan 8.210 nan 0.000 0.461 443 A N 1.649 123.810 122.820 -1.099 0.000 2.833 443 A HA 0.100 4.418 4.320 -0.002 0.000 0.293 443 A C 1.378 178.632 177.584 -0.549 0.000 1.338 443 A CA -0.698 50.843 52.037 -0.826 0.000 0.959 443 A CB -1.197 17.316 19.000 -0.811 0.000 1.094 443 A HN 0.604 nan 8.150 nan 0.000 0.569 444 W N 0.645 121.696 121.300 -0.415 0.000 2.468 444 W HA -0.147 4.511 4.660 -0.002 0.000 0.262 444 W C 0.199 176.620 176.519 -0.163 0.000 1.241 444 W CA 1.131 58.314 57.345 -0.270 0.000 1.232 444 W CB -0.531 28.777 29.460 -0.253 0.000 1.124 444 W HN 0.607 nan 8.180 nan 0.000 0.597 445 D N 1.233 121.234 120.400 -0.665 0.000 2.350 445 D HA -0.102 4.537 4.640 -0.002 0.000 0.213 445 D C 2.074 178.298 176.300 -0.126 0.000 1.031 445 D CA 0.163 53.891 54.000 -0.452 0.000 0.861 445 D CB -0.871 39.418 40.800 -0.851 0.000 0.926 445 D HN 0.317 nan 8.370 nan 0.000 0.520 446 L N 1.322 122.445 121.223 -0.166 0.000 2.017 446 L HA -0.041 4.298 4.340 -0.002 0.000 0.208 446 L C -0.742 176.198 176.870 0.118 0.000 1.073 446 L CA 1.465 56.274 54.840 -0.051 0.000 0.745 446 L CB -1.128 40.763 42.059 -0.280 0.000 0.894 446 L HN -0.041 nan 8.230 nan 0.000 0.432 447 P HA -0.188 nan 4.420 nan 0.000 0.231 447 P C 1.057 178.370 177.300 0.021 0.000 1.158 447 P CA 1.253 64.431 63.100 0.130 0.000 0.763 447 P CB -0.106 31.653 31.700 0.099 0.000 0.805 448 K N -0.555 119.825 120.400 -0.032 0.000 2.103 448 K HA -0.064 4.255 4.320 -0.002 0.000 0.204 448 K C 1.422 177.816 176.600 -0.345 0.000 1.052 448 K CA 1.290 57.437 56.287 -0.233 0.000 0.945 448 K CB -0.203 32.062 32.500 -0.392 0.000 0.722 448 K HN 0.073 nan 8.250 nan 0.000 0.443 449 F N -1.502 118.380 119.950 -0.113 0.000 2.622 449 F HA 0.149 4.675 4.527 -0.002 0.000 0.288 449 F C 0.059 175.484 175.800 -0.626 0.000 1.120 449 F CA -0.287 57.484 58.000 -0.381 0.000 1.423 449 F CB 0.519 39.117 39.000 -0.670 0.000 1.127 449 F HN -0.144 nan 8.300 nan 0.000 0.588 450 Y N 1.715 122.202 120.300 0.312 0.000 2.662 450 Y HA 0.334 4.883 4.550 -0.002 0.000 0.358 450 Y C -2.627 173.478 175.900 0.340 0.000 1.041 450 Y CA -3.356 54.909 58.100 0.275 0.000 1.184 450 Y CB -0.017 38.482 38.460 0.064 0.000 1.114 450 Y HN -0.220 nan 8.280 nan 0.000 0.650 451 P HA 0.048 nan 4.420 nan 0.000 0.271 451 P C -2.041 175.219 177.300 -0.067 0.000 1.220 451 P CA -1.274 61.815 63.100 -0.018 0.000 0.768 451 P CB 1.781 33.248 31.700 -0.388 0.000 0.848 452 P HA -0.119 nan 4.420 nan 0.000 0.218 452 P C 0.244 177.111 177.300 -0.721 0.000 1.146 452 P CA 1.263 63.607 63.100 -1.261 0.000 0.813 452 P CB 0.256 30.785 31.700 -1.953 0.000 0.778 453 V N 0.791 120.441 119.914 -0.440 0.000 2.419 453 V HA 0.186 4.305 4.120 -0.002 0.000 0.287 453 V C 0.089 175.997 176.094 -0.311 0.000 1.017 453 V CA -0.838 61.300 62.300 -0.270 0.000 0.844 453 V CB 1.679 33.386 31.823 -0.194 0.000 1.011 453 V HN -0.082 nan 8.190 nan 0.000 0.429 454 E N 5.505 125.532 120.200 -0.288 0.000 2.366 454 E HA 0.214 4.562 4.350 -0.002 0.000 0.266 454 E C -2.255 174.074 176.600 -0.452 0.000 1.015 454 E CA -1.336 54.773 56.400 -0.485 0.000 0.906 454 E CB 0.693 30.258 29.700 -0.226 0.000 0.979 454 E HN 0.465 nan 8.360 nan 0.000 0.443 455 P HA 0.024 nan 4.420 nan 0.000 0.269 455 P C -2.344 174.886 177.300 -0.116 0.000 1.215 455 P CA -0.856 62.061 63.100 -0.305 0.000 0.780 455 P CB -0.088 31.454 31.700 -0.264 0.000 0.898 456 P HA 0.072 nan 4.420 nan 0.000 0.270 456 P C -0.749 176.592 177.300 0.068 0.000 1.223 456 P CA -0.047 63.036 63.100 -0.028 0.000 0.785 456 P CB 0.479 32.157 31.700 -0.035 0.000 0.923 457 A N 1.185 124.010 122.820 0.008 0.000 2.287 457 A HA 0.523 4.842 4.320 -0.002 0.000 0.273 457 A C 1.422 179.135 177.584 0.215 0.000 1.091 457 A CA 0.156 52.260 52.037 0.110 0.000 0.817 457 A CB 0.119 19.135 19.000 0.028 0.000 1.069 457 A HN 0.572 nan 8.150 nan 0.000 0.492 458 A N 0.377 123.369 122.820 0.287 0.000 1.850 458 A HA 0.546 4.865 4.320 -0.002 0.000 0.212 458 A C 1.155 178.886 177.584 0.244 0.000 1.208 458 A CA 1.597 53.782 52.037 0.247 0.000 0.609 458 A CB -0.448 18.684 19.000 0.220 0.000 0.860 458 A HN 2.163 nan 8.150 nan 0.000 0.448 459 A N -1.886 121.030 122.820 0.160 0.000 2.539 459 A HA 0.636 4.955 4.320 -0.002 0.000 0.296 459 A C -1.184 176.615 177.584 0.358 0.000 1.073 459 A CA -0.126 51.904 52.037 -0.012 0.000 0.700 459 A CB 0.543 18.960 19.000 -0.971 0.000 1.296 459 A HN 1.285 nan 8.150 nan 0.000 0.405 460 W N 0.191 121.610 121.300 0.198 0.000 3.248 460 W HA 0.730 5.389 4.660 -0.002 0.000 0.311 460 W C 0.076 176.821 176.519 0.377 0.000 1.258 460 W CA -0.354 57.191 57.345 0.333 0.000 1.191 460 W CB 0.553 30.139 29.460 0.210 0.000 1.389 460 W HN 2.141 nan 8.180 nan 0.000 0.561 461 G N 1.078 110.112 108.800 0.391 0.000 2.295 461 G HA2 0.104 4.063 3.960 -0.002 0.000 0.195 461 G HA3 0.104 4.063 3.960 -0.002 0.000 0.195 461 G C -0.872 174.081 174.900 0.089 0.000 1.269 461 G CA -0.327 44.860 45.100 0.144 0.000 1.170 461 G HN 1.190 nan 8.290 nan 0.000 0.511 462 E N -0.331 119.854 120.200 -0.025 0.000 2.313 462 E HA 0.632 4.981 4.350 -0.002 0.000 0.272 462 E C -0.359 176.130 176.600 -0.185 0.000 1.038 462 E CA -0.774 55.615 56.400 -0.018 0.000 0.863 462 E CB 1.720 31.408 29.700 -0.020 0.000 1.060 462 E HN 0.510 nan 8.360 nan 0.000 0.402 463 I N 2.592 123.050 120.570 -0.188 0.000 2.371 463 I HA 0.271 4.440 4.170 -0.002 0.000 0.282 463 I C 0.032 176.123 176.117 -0.044 0.000 1.031 463 I CA -0.564 60.493 61.300 -0.405 0.000 1.180 463 I CB 0.857 38.426 38.000 -0.718 0.000 1.336 463 I HN 0.452 nan 8.210 nan 0.000 0.467 464 R N 4.469 124.975 120.500 0.009 0.000 2.346 464 R HA 0.315 4.654 4.340 -0.002 0.000 0.311 464 R C -0.367 175.978 176.300 0.075 0.000 0.983 464 R CA -0.668 55.468 56.100 0.061 0.000 0.880 464 R CB 1.097 31.392 30.300 -0.008 0.000 1.100 464 R HN 0.488 nan 8.270 nan 0.000 0.453 465 N N 2.863 121.522 118.700 -0.068 0.000 2.422 465 N HA 0.028 4.767 4.740 -0.002 0.000 0.264 465 N C 0.957 176.266 175.510 -0.335 0.000 1.063 465 N CA -0.221 52.517 53.050 -0.519 0.000 0.959 465 N CB 1.420 39.352 38.487 -0.925 0.000 1.087 465 N HN 0.412 nan 8.380 nan 0.000 0.483 466 V N 3.254 122.984 119.914 -0.306 0.000 2.380 466 V HA -0.222 3.897 4.120 -0.002 0.000 0.251 466 V C 2.143 178.124 176.094 -0.188 0.000 1.063 466 V CA 2.304 64.489 62.300 -0.193 0.000 1.055 466 V CB -1.371 30.358 31.823 -0.157 0.000 0.657 466 V HN 0.823 nan 8.190 nan 0.000 0.455 467 G N 0.758 109.408 108.800 -0.250 0.000 2.637 467 G HA2 -0.276 3.683 3.960 -0.002 0.000 0.215 467 G HA3 -0.276 3.683 3.960 -0.002 0.000 0.215 467 G C 1.711 176.518 174.900 -0.154 0.000 1.289 467 G CA 1.730 46.714 45.100 -0.192 0.000 0.816 467 G HN 0.564 nan 8.290 nan 0.000 0.580 468 T N -1.523 112.928 114.554 -0.171 0.000 3.051 468 T HA 0.264 4.612 4.350 -0.002 0.000 0.269 468 T C 2.096 176.734 174.700 -0.105 0.000 1.127 468 T CA 1.121 63.147 62.100 -0.123 0.000 1.107 468 T CB -0.320 68.478 68.868 -0.116 0.000 0.898 468 T HN 1.664 nan 8.240 nan 0.000 0.517 469 G N 1.032 109.760 108.800 -0.119 0.000 2.220 469 G HA2 -0.266 3.693 3.960 -0.002 0.000 0.269 469 G HA3 -0.266 3.693 3.960 -0.002 0.000 0.269 469 G C 0.099 174.958 174.900 -0.069 0.000 0.977 469 G CA 0.536 45.583 45.100 -0.089 0.000 0.634 469 G HN 0.643 nan 8.290 nan 0.000 0.539 470 L N -0.367 120.815 121.223 -0.069 0.000 2.475 470 L HA 0.528 4.867 4.340 -0.002 0.000 0.253 470 L C 1.036 177.907 176.870 0.001 0.000 1.198 470 L CA -0.772 54.046 54.840 -0.037 0.000 0.814 470 L CB 0.793 42.831 42.059 -0.034 0.000 1.134 470 L HN 0.244 nan 8.230 nan 0.000 0.478 471 c N 0.622 119.240 118.600 0.029 0.000 2.454 471 c HA 0.665 5.234 4.570 -0.002 0.000 0.336 471 c C 0.496 174.647 174.090 0.101 0.000 1.189 471 c CA -0.964 55.406 56.329 0.068 0.000 1.877 471 c CB 1.284 43.824 42.510 0.050 0.000 2.348 471 c HN 0.818 nan 8.230 nan 0.000 0.508 472 A N 2.202 125.084 122.820 0.103 0.000 2.404 472 A HA 0.515 4.834 4.320 -0.002 0.000 0.273 472 A C -0.417 177.287 177.584 0.200 0.000 1.144 472 A CA 0.342 52.394 52.037 0.024 0.000 0.806 472 A CB 0.094 18.915 19.000 -0.298 0.000 1.080 472 A HN 0.927 nan 8.150 nan 0.000 0.509 473 D N 0.329 120.827 120.400 0.163 0.000 2.566 473 D HA 0.779 5.417 4.640 -0.002 0.000 0.254 473 D C -0.803 175.608 176.300 0.184 0.000 1.090 473 D CA 0.262 54.395 54.000 0.221 0.000 1.034 473 D CB 1.934 42.813 40.800 0.132 0.000 1.434 473 D HN 0.583 nan 8.370 nan 0.000 0.509 474 T N -1.292 113.357 114.554 0.158 0.000 3.295 474 T HA 0.338 4.687 4.350 -0.002 0.000 0.331 474 T C -0.537 174.237 174.700 0.124 0.000 1.142 474 T CA -1.008 61.159 62.100 0.110 0.000 1.078 474 T CB 1.251 70.189 68.868 0.116 0.000 1.150 474 T HN 0.307 nan 8.240 nan 0.000 0.465 475 K N 1.685 122.162 120.400 0.129 0.000 3.256 475 K HA 0.037 4.356 4.320 -0.002 0.000 0.285 475 K C -0.089 176.653 176.600 0.236 0.000 1.086 475 K CA -0.133 56.264 56.287 0.183 0.000 1.125 475 K CB -0.800 31.764 32.500 0.105 0.000 1.292 475 K HN 0.704 nan 8.250 nan 0.000 0.312 476 H N -1.440 117.637 119.070 0.012 0.000 2.684 476 H HA -0.174 4.381 4.556 -0.002 0.000 0.309 476 H C 0.775 176.072 175.328 -0.051 0.000 1.102 476 H CA 0.959 57.001 56.048 -0.010 0.000 1.147 476 H CB -1.726 28.036 29.762 0.001 0.000 1.391 476 H HN 0.575 nan 8.280 nan 0.000 0.398 477 G N -0.231 108.581 108.800 0.020 0.000 2.605 477 G HA2 0.398 4.357 3.960 -0.002 0.000 0.301 477 G HA3 0.398 4.357 3.960 -0.002 0.000 0.301 477 G C 1.063 175.842 174.900 -0.201 0.000 0.881 477 G CA 0.124 45.192 45.100 -0.054 0.000 1.553 477 G HN 0.545 nan 8.290 nan 0.000 0.483 478 A N 3.383 126.023 122.820 -0.300 0.000 1.969 478 A HA -0.009 4.310 4.320 -0.002 0.000 0.218 478 A C 2.138 179.328 177.584 -0.658 0.000 1.169 478 A CA 1.127 52.697 52.037 -0.779 0.000 0.635 478 A CB -0.221 18.461 19.000 -0.530 0.000 0.810 478 A HN 0.660 nan 8.150 nan 0.000 0.445 479 L N -0.968 120.108 121.223 -0.245 0.000 1.937 479 L HA 0.105 4.444 4.340 -0.002 0.000 0.213 479 L C 1.303 178.137 176.870 -0.060 0.000 1.077 479 L CA 1.834 56.623 54.840 -0.086 0.000 0.758 479 L CB -0.152 41.887 42.059 -0.033 0.000 0.888 479 L HN 0.405 nan 8.230 nan 0.000 0.433 480 G N -0.440 108.321 108.800 -0.064 0.000 4.579 480 G HA2 0.223 4.182 3.960 -0.002 0.000 0.237 480 G HA3 0.223 4.182 3.960 -0.002 0.000 0.237 480 G C -0.977 173.898 174.900 -0.042 0.000 2.441 480 G CA -0.325 44.750 45.100 -0.043 0.000 0.613 480 G HN 0.176 nan 8.290 nan 0.000 0.284 481 S N 1.861 117.533 115.700 -0.046 0.000 2.429 481 S HA 0.572 5.040 4.470 -0.002 0.000 0.302 481 S C -2.104 172.476 174.600 -0.035 0.000 1.115 481 S CA -0.895 57.287 58.200 -0.030 0.000 1.095 481 S CB 1.810 64.999 63.200 -0.018 0.000 0.987 481 S HN 0.295 nan 8.310 nan 0.000 0.474 482 P HA -0.078 nan 4.420 nan 0.000 0.268 482 P C -0.418 176.833 177.300 -0.081 0.000 1.189 482 P CA -0.378 62.691 63.100 -0.050 0.000 0.771 482 P CB 0.333 32.026 31.700 -0.012 0.000 0.822 483 L N 3.657 124.774 121.223 -0.177 0.000 2.448 483 L HA 0.104 4.443 4.340 -0.002 0.000 0.278 483 L C 1.185 177.971 176.870 -0.139 0.000 1.201 483 L CA 0.165 54.858 54.840 -0.244 0.000 1.036 483 L CB -1.044 40.663 42.059 -0.586 0.000 1.325 483 L HN 0.293 nan 8.230 nan 0.000 0.441 484 R N 2.666 123.139 120.500 -0.045 0.000 2.828 484 R HA 0.473 4.812 4.340 -0.002 0.000 0.270 484 R C -0.882 175.425 176.300 0.012 0.000 1.244 484 R CA -0.823 55.280 56.100 0.006 0.000 1.143 484 R CB 0.262 30.583 30.300 0.036 0.000 1.128 484 R HN 0.395 nan 8.270 nan 0.000 0.587 485 L N 0.120 121.362 121.223 0.032 0.000 2.386 485 L HA 0.471 4.809 4.340 -0.002 0.000 0.271 485 L C -1.067 175.817 176.870 0.023 0.000 0.993 485 L CA -0.339 54.522 54.840 0.036 0.000 0.819 485 L CB 1.915 43.994 42.059 0.033 0.000 1.294 485 L HN 0.717 nan 8.230 nan 0.000 0.414 486 E N 1.882 122.098 120.200 0.026 0.000 2.429 486 E HA 0.497 4.846 4.350 -0.002 0.000 0.276 486 E C -0.716 175.878 176.600 -0.009 0.000 0.953 486 E CA -0.800 55.603 56.400 0.006 0.000 0.787 486 E CB 1.739 31.454 29.700 0.026 0.000 1.307 486 E HN 0.701 nan 8.360 nan 0.000 0.458 487 G N 0.574 109.348 108.800 -0.043 0.000 2.340 487 G HA2 0.144 4.103 3.960 -0.002 0.000 0.245 487 G HA3 0.144 4.103 3.960 -0.002 0.000 0.245 487 G C 0.348 175.227 174.900 -0.034 0.000 1.294 487 G CA -0.223 44.845 45.100 -0.054 0.000 0.896 487 G HN 0.459 nan 8.290 nan 0.000 0.522 488 c N 2.425 121.011 118.600 -0.023 0.000 2.596 488 c HA 0.050 4.619 4.570 -0.002 0.000 0.414 488 c C 1.951 176.036 174.090 -0.008 0.000 1.396 488 c CA -0.673 55.651 56.329 -0.007 0.000 1.698 488 c CB 0.033 42.537 42.510 -0.010 0.000 2.572 488 c HN 0.587 nan 8.230 nan 0.000 0.604 489 V N 3.004 122.925 119.914 0.012 0.000 2.492 489 V HA 0.085 4.204 4.120 -0.002 0.000 0.241 489 V C 1.908 178.018 176.094 0.025 0.000 1.041 489 V CA 0.976 63.290 62.300 0.024 0.000 1.057 489 V CB -0.604 31.250 31.823 0.052 0.000 0.711 489 V HN 0.997 nan 8.190 nan 0.000 0.468 490 R N -0.429 120.086 120.500 0.025 0.000 3.875 490 R HA -0.226 4.113 4.340 -0.002 0.000 0.321 490 R C 1.138 177.461 176.300 0.039 0.000 1.196 490 R CA 0.560 56.674 56.100 0.024 0.000 0.868 490 R CB -1.587 28.721 30.300 0.013 0.000 1.333 490 R HN 0.952 nan 8.270 nan 0.000 0.522 491 G N -0.646 108.183 108.800 0.049 0.000 2.179 491 G HA2 -0.359 3.600 3.960 -0.002 0.000 0.260 491 G HA3 -0.359 3.600 3.960 -0.002 0.000 0.260 491 G C 0.505 175.438 174.900 0.055 0.000 0.977 491 G CA 0.611 45.745 45.100 0.057 0.000 0.641 491 G HN 0.494 nan 8.290 nan 0.000 0.533 492 R N 0.378 120.908 120.500 0.050 0.000 2.507 492 R HA 0.427 4.766 4.340 -0.002 0.000 0.298 492 R C 1.324 177.662 176.300 0.062 0.000 0.999 492 R CA 0.318 56.447 56.100 0.049 0.000 1.082 492 R CB 0.758 31.079 30.300 0.036 0.000 1.246 492 R HN 0.372 nan 8.270 nan 0.000 0.553 493 G N 0.523 109.370 108.800 0.079 0.000 2.491 493 G HA2 0.277 4.236 3.960 -0.002 0.000 0.327 493 G HA3 0.277 4.236 3.960 -0.002 0.000 0.327 493 G C -0.751 174.246 174.900 0.161 0.000 1.189 493 G CA -0.625 44.546 45.100 0.119 0.000 0.956 493 G HN 0.103 nan 8.290 nan 0.000 0.491 494 E N -0.026 120.337 120.200 0.272 0.000 2.259 494 E HA 0.381 4.730 4.350 -0.002 0.000 0.281 494 E C 0.721 177.432 176.600 0.184 0.000 1.027 494 E CA -0.330 56.206 56.400 0.226 0.000 0.838 494 E CB 1.759 31.638 29.700 0.297 0.000 1.066 494 E HN 0.441 nan 8.360 nan 0.000 0.401 495 A N 3.001 125.852 122.820 0.052 0.000 2.239 495 A HA 0.021 4.340 4.320 -0.002 0.000 0.209 495 A C 1.922 179.454 177.584 -0.087 0.000 1.171 495 A CA 1.041 53.086 52.037 0.013 0.000 0.768 495 A CB -0.309 18.688 19.000 -0.006 0.000 0.790 495 A HN 0.680 nan 8.150 nan 0.000 0.478 496 A N -0.755 121.928 122.820 -0.227 0.000 1.968 496 A HA -0.044 4.275 4.320 -0.002 0.000 0.217 496 A C 1.572 178.888 177.584 -0.446 0.000 1.169 496 A CA 0.988 52.762 52.037 -0.438 0.000 0.638 496 A CB -0.714 17.864 19.000 -0.704 0.000 0.812 496 A HN 0.781 nan 8.150 nan 0.000 0.446 497 W N -0.587 120.701 121.300 -0.019 0.000 3.256 497 W HA 0.325 4.984 4.660 -0.002 0.000 0.269 497 W C -0.032 176.477 176.519 -0.016 0.000 1.310 497 W CA -0.090 57.249 57.345 -0.011 0.000 1.673 497 W CB -0.682 28.780 29.460 0.004 0.000 1.115 497 W HN 0.302 nan 8.180 nan 0.000 0.686 498 N N 2.099 120.850 118.700 0.086 0.000 2.537 498 N HA -0.205 4.534 4.740 -0.002 0.000 0.286 498 N C -1.453 174.165 175.510 0.180 0.000 1.245 498 N CA 0.598 53.636 53.050 -0.020 0.000 0.704 498 N CB -1.246 37.169 38.487 -0.120 0.000 0.910 498 N HN 0.123 nan 8.380 nan 0.000 0.542 499 N N 1.293 120.148 118.700 0.258 0.000 2.407 499 N HA 0.435 5.174 4.740 -0.002 0.000 0.277 499 N C -0.716 174.959 175.510 0.275 0.000 0.995 499 N CA -0.531 52.674 53.050 0.259 0.000 0.903 499 N CB 1.360 39.953 38.487 0.178 0.000 1.218 499 N HN 0.370 nan 8.380 nan 0.000 0.487 500 M N 2.427 122.098 119.600 0.118 0.000 2.065 500 M HA 0.240 4.719 4.480 -0.002 0.000 0.332 500 M C -0.544 175.642 176.300 -0.190 0.000 0.988 500 M CA 0.094 55.288 55.300 -0.178 0.000 0.944 500 M CB 0.397 32.650 32.600 -0.578 0.000 1.357 500 M HN 0.343 nan 8.290 nan 0.000 0.388 501 Q N 2.661 122.367 119.800 -0.156 0.000 2.165 501 Q HA 0.391 4.730 4.340 -0.002 0.000 0.245 501 Q C -0.888 174.985 176.000 -0.211 0.000 0.841 501 Q CA -0.223 55.533 55.803 -0.079 0.000 1.078 501 Q CB 1.122 29.890 28.738 0.049 0.000 1.169 501 Q HN 0.548 nan 8.270 nan 0.000 0.475 502 V N 1.139 120.738 119.914 -0.525 0.000 2.459 502 V HA 0.542 4.661 4.120 -0.002 0.000 0.295 502 V C -0.675 174.999 176.094 -0.700 0.000 1.029 502 V CA -0.426 61.668 62.300 -0.343 0.000 0.874 502 V CB 0.910 32.653 31.823 -0.133 0.000 0.985 502 V HN 0.121 nan 8.190 nan 0.000 0.438 503 F N 1.083 121.081 119.950 0.079 0.000 2.643 503 F HA 0.747 5.273 4.527 -0.002 0.000 0.314 503 F C 0.175 176.100 175.800 0.209 0.000 1.096 503 F CA -0.655 57.383 58.000 0.064 0.000 0.953 503 F CB 2.618 41.597 39.000 -0.035 0.000 1.345 503 F HN 0.287 nan 8.300 nan 0.000 0.468 504 T N 1.236 115.985 114.554 0.325 0.000 2.921 504 T HA 0.307 4.656 4.350 -0.002 0.000 0.297 504 T C -1.494 173.286 174.700 0.134 0.000 1.013 504 T CA -0.388 61.880 62.100 0.280 0.000 0.990 504 T CB 1.165 70.120 68.868 0.144 0.000 1.023 504 T HN 0.409 nan 8.240 nan 0.000 0.447 505 F N 4.732 124.665 119.950 -0.027 0.000 2.425 505 F HA 0.311 4.837 4.527 -0.002 0.000 0.354 505 F C 1.410 177.157 175.800 -0.088 0.000 1.162 505 F CA -0.641 57.262 58.000 -0.162 0.000 1.250 505 F CB -0.244 38.529 39.000 -0.378 0.000 1.579 505 F HN 0.684 nan 8.300 nan 0.000 0.589 506 T N 1.492 115.940 114.554 -0.178 0.000 2.616 506 T HA -0.164 4.185 4.350 -0.002 0.000 0.327 506 T C 1.589 176.205 174.700 -0.140 0.000 1.049 506 T CA 0.076 62.084 62.100 -0.154 0.000 1.022 506 T CB 0.338 69.000 68.868 -0.343 0.000 1.009 506 T HN 0.696 nan 8.240 nan 0.000 0.535 507 W N 0.227 121.495 121.300 -0.053 0.000 2.525 507 W HA 0.018 4.677 4.660 -0.002 0.000 0.259 507 W C 1.298 177.777 176.519 -0.067 0.000 1.253 507 W CA 0.184 57.511 57.345 -0.029 0.000 1.262 507 W CB -0.983 28.455 29.460 -0.037 0.000 1.122 507 W HN 0.634 nan 8.180 nan 0.000 0.607 508 R N 1.187 121.157 120.500 -0.884 0.000 2.319 508 R HA 0.028 4.367 4.340 -0.002 0.000 0.204 508 R C 0.215 176.228 176.300 -0.479 0.000 0.954 508 R CA 0.597 56.212 56.100 -0.808 0.000 1.066 508 R CB -0.361 29.297 30.300 -1.071 0.000 0.991 508 R HN -0.065 nan 8.270 nan 0.000 0.486 509 E N 0.811 120.771 120.200 -0.401 0.000 3.070 509 E HA -0.163 4.185 4.350 -0.002 0.000 0.285 509 E C -1.068 175.147 176.600 -0.641 0.000 0.972 509 E CA 1.296 57.458 56.400 -0.396 0.000 0.915 509 E CB -1.065 28.524 29.700 -0.186 0.000 1.466 509 E HN 0.644 nan 8.360 nan 0.000 0.432 510 D N -0.786 119.187 120.400 -0.712 0.000 2.374 510 D HA 0.528 5.166 4.640 -0.002 0.000 0.239 510 D C 0.152 176.044 176.300 -0.680 0.000 0.991 510 D CA -0.727 52.972 54.000 -0.501 0.000 0.960 510 D CB 0.817 41.408 40.800 -0.349 0.000 1.284 510 D HN 0.133 nan 8.370 nan 0.000 0.512 511 I N 0.120 120.375 120.570 -0.526 0.000 2.362 511 I HA 0.435 4.604 4.170 -0.002 0.000 0.289 511 I C 0.020 175.702 176.117 -0.725 0.000 0.994 511 I CA -0.871 59.988 61.300 -0.736 0.000 1.158 511 I CB 1.168 38.451 38.000 -1.196 0.000 1.315 511 I HN 0.330 nan 8.210 nan 0.000 0.451 512 R N 6.353 126.605 120.500 -0.412 0.000 2.725 512 R HA 0.638 4.977 4.340 -0.002 0.000 0.277 512 R C -3.152 173.168 176.300 0.032 0.000 0.987 512 R CA -1.928 54.068 56.100 -0.174 0.000 0.901 512 R CB 1.906 32.143 30.300 -0.104 0.000 1.207 512 R HN 0.173 nan 8.270 nan 0.000 0.463 513 P HA 0.179 nan 4.420 nan 0.000 0.270 513 P C 0.173 177.445 177.300 -0.046 0.000 1.223 513 P CA 0.889 63.989 63.100 -0.000 0.000 0.785 513 P CB 0.745 32.456 31.700 0.020 0.000 0.923 514 G N 1.668 110.381 108.800 -0.145 0.000 2.661 514 G HA2 -0.112 3.847 3.960 -0.002 0.000 0.685 514 G HA3 -0.112 3.847 3.960 -0.002 0.000 0.685 514 G C -1.400 173.517 174.900 0.029 0.000 1.298 514 G CA -0.714 44.368 45.100 -0.030 0.000 0.855 514 G HN 0.530 nan 8.290 nan 0.000 0.560 515 D N 1.793 122.234 120.400 0.067 0.000 2.362 515 D HA 0.424 5.062 4.640 -0.002 0.000 0.242 515 D C -0.699 175.562 176.300 -0.065 0.000 1.132 515 D CA -0.555 53.469 54.000 0.041 0.000 0.907 515 D CB 1.019 41.828 40.800 0.016 0.000 1.195 515 D HN 0.264 nan 8.370 nan 0.000 0.429 516 P HA -0.204 nan 4.420 nan 0.000 0.229 516 P C 0.641 177.811 177.300 -0.217 0.000 1.150 516 P CA 1.221 64.208 63.100 -0.189 0.000 0.765 516 P CB 0.384 31.832 31.700 -0.420 0.000 0.783 517 Q N -1.615 117.984 119.800 -0.334 0.000 2.353 517 Q HA 0.029 4.368 4.340 -0.002 0.000 0.240 517 Q C 0.531 176.293 176.000 -0.397 0.000 0.868 517 Q CA 0.258 55.807 55.803 -0.423 0.000 0.944 517 Q CB 0.546 28.912 28.738 -0.620 0.000 1.104 517 Q HN 0.382 nan 8.270 nan 0.000 0.531 518 H N 0.170 119.244 119.070 0.007 0.000 2.534 518 H HA 0.204 4.759 4.556 -0.002 0.000 0.250 518 H C -0.201 175.135 175.328 0.014 0.000 1.256 518 H CA 0.065 56.124 56.048 0.018 0.000 1.000 518 H CB -0.295 29.480 29.762 0.023 0.000 1.801 518 H HN 0.160 nan 8.280 nan 0.000 0.569 519 T N -1.107 113.483 114.554 0.060 0.000 2.856 519 T HA 0.282 4.631 4.350 -0.002 0.000 0.306 519 T C 0.477 175.192 174.700 0.025 0.000 1.062 519 T CA -0.503 61.616 62.100 0.032 0.000 1.083 519 T CB 1.874 70.739 68.868 -0.005 0.000 0.984 519 T HN 0.194 nan 8.240 nan 0.000 0.542 520 K N 0.542 120.950 120.400 0.012 0.000 2.156 520 K HA 0.300 4.619 4.320 -0.002 0.000 0.250 520 K C 0.723 177.207 176.600 -0.194 0.000 0.955 520 K CA -1.061 55.200 56.287 -0.044 0.000 0.855 520 K CB 1.025 33.612 32.500 0.145 0.000 1.101 520 K HN 0.407 nan 8.250 nan 0.000 0.434 521 K N 1.968 122.090 120.400 -0.465 0.000 2.743 521 K HA 0.063 4.382 4.320 -0.002 0.000 0.219 521 K C -0.657 175.582 176.600 -0.602 0.000 1.003 521 K CA 0.482 56.467 56.287 -0.503 0.000 1.156 521 K CB -0.410 31.787 32.500 -0.505 0.000 0.932 521 K HN 0.294 nan 8.250 nan 0.000 0.490 522 F N -0.581 119.368 119.950 -0.002 0.000 2.444 522 F HA 0.233 4.759 4.527 -0.002 0.000 0.342 522 F C 0.579 176.397 175.800 0.030 0.000 1.121 522 F CA -0.979 57.043 58.000 0.036 0.000 0.997 522 F CB 0.854 39.905 39.000 0.085 0.000 1.130 522 F HN -0.150 nan 8.300 nan 0.000 0.454 523 c N 2.565 121.289 118.600 0.206 0.000 2.505 523 c HA 0.483 5.052 4.570 -0.002 0.000 0.358 523 c C 0.028 174.340 174.090 0.370 0.000 1.226 523 c CA -1.076 55.331 56.329 0.130 0.000 1.900 523 c CB 1.522 44.011 42.510 -0.035 0.000 2.306 523 c HN 0.711 nan 8.230 nan 0.000 0.512 524 F N 1.944 121.959 119.950 0.109 0.000 2.439 524 F HA 0.186 4.712 4.527 -0.002 0.000 0.356 524 F C 0.352 176.384 175.800 0.386 0.000 1.161 524 F CA 0.009 58.106 58.000 0.162 0.000 1.151 524 F CB 0.214 39.107 39.000 -0.178 0.000 1.222 524 F HN 0.608 nan 8.300 nan 0.000 0.558 525 D N 3.660 124.299 120.400 0.398 0.000 2.303 525 D HA 0.553 5.192 4.640 -0.002 0.000 0.236 525 D C -1.126 175.300 176.300 0.210 0.000 1.068 525 D CA -0.235 53.935 54.000 0.282 0.000 0.830 525 D CB 1.417 42.417 40.800 0.334 0.000 1.109 525 D HN 0.499 nan 8.370 nan 0.000 0.496 526 A N 4.059 126.962 122.820 0.138 0.000 2.356 526 A HA 0.535 4.854 4.320 -0.002 0.000 0.310 526 A C 0.546 178.254 177.584 0.206 0.000 1.075 526 A CA -0.684 51.441 52.037 0.146 0.000 0.746 526 A CB 0.641 19.701 19.000 0.100 0.000 1.221 526 A HN 0.657 nan 8.150 nan 0.000 0.443 527 I N 1.356 122.003 120.570 0.128 0.000 2.716 527 I HA -0.026 4.143 4.170 -0.002 0.000 0.222 527 I C 1.997 178.152 176.117 0.064 0.000 1.055 527 I CA 1.074 62.424 61.300 0.083 0.000 1.397 527 I CB -0.683 37.336 38.000 0.031 0.000 1.230 527 I HN 0.774 nan 8.210 nan 0.000 0.412 528 S N 1.271 116.980 115.700 0.016 0.000 2.562 528 S HA -0.077 4.392 4.470 -0.002 0.000 0.256 528 S C 0.613 175.230 174.600 0.029 0.000 1.248 528 S CA 0.236 58.411 58.200 -0.042 0.000 0.988 528 S CB -0.156 62.941 63.200 -0.171 0.000 1.035 528 S HN 0.612 nan 8.310 nan 0.000 0.548 529 H N -2.062 117.054 119.070 0.075 0.000 2.488 529 H HA 0.474 5.029 4.556 -0.002 0.000 0.294 529 H C 0.620 176.031 175.328 0.137 0.000 1.088 529 H CA 0.152 56.266 56.048 0.110 0.000 1.086 529 H CB -0.521 29.290 29.762 0.081 0.000 1.569 529 H HN 0.674 nan 8.280 nan 0.000 0.548 530 T N -4.052 110.496 114.554 -0.009 0.000 3.123 530 T HA 0.122 4.471 4.350 -0.002 0.000 0.266 530 T C 0.745 175.484 174.700 0.065 0.000 0.873 530 T CA 0.152 62.287 62.100 0.059 0.000 0.854 530 T CB -0.660 68.150 68.868 -0.097 0.000 1.254 530 T HN 0.363 nan 8.240 nan 0.000 0.570 531 S N 3.311 119.034 115.700 0.038 0.000 2.593 531 S HA 0.517 4.985 4.470 -0.002 0.000 0.269 531 S C -2.499 172.185 174.600 0.140 0.000 1.334 531 S CA -0.977 57.253 58.200 0.050 0.000 1.015 531 S CB 0.448 63.661 63.200 0.020 0.000 0.912 531 S HN 0.299 nan 8.310 nan 0.000 0.541 532 P HA 0.231 nan 4.420 nan 0.000 0.276 532 P C -0.352 176.974 177.300 0.043 0.000 1.244 532 P CA -0.602 62.571 63.100 0.122 0.000 0.801 532 P CB 0.499 32.257 31.700 0.097 0.000 1.006 533 V N 1.388 121.276 119.914 -0.044 0.000 2.924 533 V HA 0.265 4.384 4.120 -0.002 0.000 0.305 533 V C 0.931 176.944 176.094 -0.136 0.000 1.073 533 V CA 0.549 62.769 62.300 -0.132 0.000 1.098 533 V CB 0.272 31.812 31.823 -0.471 0.000 1.000 533 V HN 0.655 nan 8.190 nan 0.000 0.484 534 T N 3.187 117.703 114.554 -0.064 0.000 2.896 534 T HA 0.505 4.854 4.350 -0.002 0.000 0.297 534 T C -0.147 174.618 174.700 0.108 0.000 1.108 534 T CA -0.565 61.535 62.100 0.001 0.000 1.004 534 T CB 1.524 70.418 68.868 0.043 0.000 1.159 534 T HN 0.436 nan 8.240 nan 0.000 0.499 535 L N 2.268 123.565 121.223 0.124 0.000 3.035 535 L HA 0.362 4.701 4.340 -0.002 0.000 0.232 535 L C 0.026 177.090 176.870 0.324 0.000 1.341 535 L CA -0.444 54.536 54.840 0.234 0.000 1.177 535 L CB -0.415 41.703 42.059 0.099 0.000 1.555 535 L HN 0.635 nan 8.230 nan 0.000 0.473 536 Y N 1.167 121.569 120.300 0.169 0.000 2.457 536 Y HA -0.048 4.500 4.550 -0.002 0.000 0.341 536 Y C 0.806 176.843 175.900 0.228 0.000 1.240 536 Y CA -0.955 57.248 58.100 0.173 0.000 1.437 536 Y CB 0.780 39.319 38.460 0.131 0.000 1.328 536 Y HN 0.350 nan 8.280 nan 0.000 0.588 537 D N 3.460 123.914 120.400 0.090 0.000 2.506 537 D HA -0.075 4.563 4.640 -0.002 0.000 0.234 537 D C -0.408 175.745 176.300 -0.245 0.000 1.143 537 D CA 0.444 54.393 54.000 -0.084 0.000 0.871 537 D CB 0.491 41.190 40.800 -0.169 0.000 1.190 537 D HN 0.442 nan 8.370 nan 0.000 0.459 538 c N 2.462 120.947 118.600 -0.193 0.000 2.585 538 c HA 0.217 4.786 4.570 -0.002 0.000 0.406 538 c C 0.334 174.293 174.090 -0.218 0.000 1.312 538 c CA -0.371 55.804 56.329 -0.256 0.000 1.924 538 c CB -1.007 41.374 42.510 -0.215 0.000 2.578 538 c HN 0.614 nan 8.230 nan 0.000 0.580 539 H N -0.743 118.234 119.070 -0.155 0.000 2.727 539 H HA 0.398 4.953 4.556 -0.001 0.000 0.330 539 H C -0.132 175.127 175.328 -0.115 0.000 0.986 539 H CA -0.612 55.355 56.048 -0.136 0.000 1.251 539 H CB 0.188 29.863 29.762 -0.147 0.000 1.493 539 H HN 0.370 nan 8.280 nan 0.000 0.515 540 S N 5.417 121.134 115.700 0.029 0.000 3.800 540 S HA 0.058 4.527 4.470 -0.002 0.000 0.174 540 S C -0.285 174.400 174.600 0.142 0.000 1.061 540 S CA 0.053 58.264 58.200 0.019 0.000 0.993 540 S CB -0.993 62.247 63.200 0.067 0.000 1.535 540 S HN 0.499 nan 8.310 nan 0.000 0.457 541 M N 1.042 120.764 119.600 0.202 0.000 2.271 541 M HA 0.296 4.775 4.480 -0.002 0.000 0.285 541 M C 0.086 176.448 176.300 0.105 0.000 1.059 541 M CA -0.604 54.804 55.300 0.180 0.000 0.940 541 M CB 1.707 34.400 32.600 0.155 0.000 1.636 541 M HN -0.035 nan 8.290 nan 0.000 0.460 542 K N 1.395 121.782 120.400 -0.022 0.000 3.120 542 K HA 0.114 4.433 4.320 -0.002 0.000 0.275 542 K C 1.285 177.855 176.600 -0.050 0.000 0.914 542 K CA 0.053 56.282 56.287 -0.098 0.000 1.125 542 K CB -0.475 31.919 32.500 -0.178 0.000 1.053 542 K HN 0.902 nan 8.250 nan 0.000 0.450 543 G N 1.510 110.358 108.800 0.079 0.000 2.961 543 G HA2 -0.148 3.811 3.960 -0.002 0.000 0.150 543 G HA3 -0.148 3.811 3.960 -0.002 0.000 0.150 543 G C 0.752 175.674 174.900 0.037 0.000 1.864 543 G CA -0.234 44.910 45.100 0.073 0.000 0.992 543 G HN 0.281 nan 8.290 nan 0.000 0.458 544 N N 0.602 119.377 118.700 0.124 0.000 2.421 544 N HA 0.020 4.759 4.740 -0.002 0.000 0.201 544 N C 1.078 176.604 175.510 0.026 0.000 1.198 544 N CA 0.278 53.422 53.050 0.156 0.000 0.838 544 N CB 0.620 39.217 38.487 0.183 0.000 1.011 544 N HN 0.490 nan 8.380 nan 0.000 0.463 545 Q N 0.270 120.022 119.800 -0.080 0.000 2.155 545 Q HA 0.183 4.522 4.340 -0.002 0.000 0.220 545 Q C -0.615 175.221 176.000 -0.272 0.000 0.819 545 Q CA -0.265 55.441 55.803 -0.161 0.000 1.032 545 Q CB 0.837 29.423 28.738 -0.253 0.000 1.151 545 Q HN 0.070 nan 8.270 nan 0.000 0.487 546 L N 0.658 121.656 121.223 -0.375 0.000 2.262 546 L HA 0.457 4.796 4.340 -0.002 0.000 0.288 546 L C -1.398 175.207 176.870 -0.441 0.000 1.035 546 L CA -0.180 54.470 54.840 -0.316 0.000 0.820 546 L CB 0.236 42.160 42.059 -0.225 0.000 1.204 546 L HN 0.019 nan 8.230 nan 0.000 0.424 547 W N 4.678 125.968 121.300 -0.017 0.000 2.703 547 W HA 0.687 5.346 4.660 -0.001 0.000 0.359 547 W C -0.189 176.551 176.519 0.368 0.000 1.168 547 W CA -0.727 56.714 57.345 0.160 0.000 1.177 547 W CB 1.123 30.718 29.460 0.225 0.000 1.434 547 W HN 0.220 nan 8.180 nan 0.000 0.618 548 K N 1.804 122.632 120.400 0.713 0.000 2.581 548 K HA 0.174 4.493 4.320 -0.002 0.000 0.249 548 K C -2.213 174.693 176.600 0.509 0.000 0.966 548 K CA -0.853 55.793 56.287 0.599 0.000 0.811 548 K CB 1.644 34.528 32.500 0.640 0.000 1.223 548 K HN 0.686 nan 8.250 nan 0.000 0.438 549 Y N 4.734 125.074 120.300 0.067 0.000 2.491 549 Y HA 0.311 4.860 4.550 -0.002 0.000 0.334 549 Y C 0.200 176.098 175.900 -0.003 0.000 0.969 549 Y CA -0.711 57.351 58.100 -0.064 0.000 1.241 549 Y CB 0.609 38.788 38.460 -0.467 0.000 1.105 549 Y HN 0.363 nan 8.280 nan 0.000 0.503 550 R N 3.095 123.514 120.500 -0.135 0.000 2.608 550 R HA 0.257 4.596 4.340 -0.002 0.000 0.255 550 R C 1.029 177.144 176.300 -0.309 0.000 1.086 550 R CA -0.461 55.543 56.100 -0.160 0.000 1.125 550 R CB 1.101 31.370 30.300 -0.052 0.000 1.193 550 R HN 0.712 nan 8.270 nan 0.000 0.553 551 K N 0.801 121.088 120.400 -0.189 0.000 2.211 551 K HA -0.144 4.175 4.320 -0.002 0.000 0.204 551 K C 0.821 177.330 176.600 -0.152 0.000 1.047 551 K CA 1.447 57.632 56.287 -0.170 0.000 0.935 551 K CB -0.062 32.380 32.500 -0.097 0.000 0.728 551 K HN 0.527 nan 8.250 nan 0.000 0.452 552 D N 0.887 121.215 120.400 -0.119 0.000 2.338 552 D HA -0.049 4.590 4.640 -0.002 0.000 0.239 552 D C -0.322 175.940 176.300 -0.063 0.000 1.095 552 D CA -0.002 53.955 54.000 -0.071 0.000 0.888 552 D CB -0.182 40.597 40.800 -0.036 0.000 0.899 552 D HN -0.214 nan 8.370 nan 0.000 0.525 553 K N -0.529 119.774 120.400 -0.161 0.000 3.689 553 K HA -0.136 4.183 4.320 -0.002 0.000 0.276 553 K C -0.912 175.787 176.600 0.164 0.000 0.932 553 K CA 0.743 56.971 56.287 -0.098 0.000 0.758 553 K CB -2.131 30.381 32.500 0.020 0.000 1.500 553 K HN 0.383 nan 8.250 nan 0.000 0.448 554 T N 0.008 114.680 114.554 0.198 0.000 2.916 554 T HA 0.535 4.884 4.350 -0.002 0.000 0.305 554 T C -0.105 174.909 174.700 0.524 0.000 1.119 554 T CA -0.927 61.425 62.100 0.420 0.000 1.008 554 T CB 1.396 70.438 68.868 0.290 0.000 1.129 554 T HN 0.156 nan 8.240 nan 0.000 0.480 555 L N 2.972 124.529 121.223 0.558 0.000 2.449 555 L HA 0.351 4.690 4.340 -0.002 0.000 0.255 555 L C -0.397 176.874 176.870 0.668 0.000 1.167 555 L CA -0.862 54.303 54.840 0.542 0.000 1.090 555 L CB -0.438 41.740 42.059 0.198 0.000 1.385 555 L HN 0.624 nan 8.230 nan 0.000 0.411 556 Y N 2.547 123.122 120.300 0.459 0.000 2.620 556 Y HA -0.061 4.488 4.550 -0.002 0.000 0.330 556 Y C 0.045 176.174 175.900 0.381 0.000 1.186 556 Y CA -0.044 58.278 58.100 0.370 0.000 1.467 556 Y CB 0.107 38.723 38.460 0.260 0.000 1.262 556 Y HN 0.351 nan 8.280 nan 0.000 0.550 557 H N 9.056 127.860 119.070 -0.443 0.000 2.697 557 H HA 0.245 4.800 4.556 -0.002 0.000 0.270 557 H C -1.900 172.882 175.328 -0.910 0.000 1.188 557 H CA -2.559 53.082 56.048 -0.678 0.000 1.322 557 H CB 1.339 30.809 29.762 -0.487 0.000 1.405 557 H HN 0.555 nan 8.280 nan 0.000 0.502 558 P HA -0.175 nan 4.420 nan 0.000 0.218 558 P C 1.329 178.394 177.300 -0.391 0.000 1.149 558 P CA 0.632 63.324 63.100 -0.681 0.000 0.817 558 P CB 0.513 32.039 31.700 -0.290 0.000 0.785 559 V N -0.451 119.152 119.914 -0.519 0.000 3.444 559 V HA 0.006 4.125 4.120 -0.002 0.000 0.271 559 V C 2.005 177.814 176.094 -0.475 0.000 1.188 559 V CA 2.089 64.133 62.300 -0.428 0.000 1.168 559 V CB -0.957 30.636 31.823 -0.384 0.000 0.810 559 V HN 0.184 nan 8.190 nan 0.000 0.500 560 S N -1.251 114.086 115.700 -0.605 0.000 2.679 560 S HA 0.289 4.758 4.470 -0.002 0.000 0.258 560 S C 1.409 175.939 174.600 -0.117 0.000 1.068 560 S CA 0.874 58.873 58.200 -0.336 0.000 1.115 560 S CB 0.534 63.509 63.200 -0.376 0.000 1.078 560 S HN 1.183 nan 8.310 nan 0.000 0.603 561 G N 1.738 110.458 108.800 -0.132 0.000 2.180 561 G HA2 -0.281 3.678 3.960 -0.002 0.000 0.263 561 G HA3 -0.281 3.678 3.960 -0.002 0.000 0.263 561 G C 0.137 175.131 174.900 0.157 0.000 0.989 561 G CA 0.794 45.935 45.100 0.069 0.000 0.692 561 G HN 1.319 nan 8.290 nan 0.000 0.526 562 S N -1.854 113.928 115.700 0.137 0.000 2.689 562 S HA 0.837 5.306 4.470 -0.002 0.000 0.306 562 S C 0.115 174.906 174.600 0.318 0.000 1.104 562 S CA -0.369 57.971 58.200 0.234 0.000 0.973 562 S CB 2.671 66.033 63.200 0.271 0.000 1.121 562 S HN 0.692 nan 8.310 nan 0.000 0.523 563 c N 0.837 119.642 118.600 0.341 0.000 2.531 563 c HA 0.635 5.204 4.570 -0.002 0.000 0.369 563 c C 0.254 174.577 174.090 0.388 0.000 1.258 563 c CA -0.842 55.726 56.329 0.398 0.000 1.876 563 c CB 1.157 43.884 42.510 0.361 0.000 2.256 563 c HN 0.975 nan 8.230 nan 0.000 0.510 564 M N 2.349 122.205 119.600 0.426 0.000 2.146 564 M HA 0.328 4.807 4.480 -0.002 0.000 0.357 564 M C -0.887 175.658 176.300 0.409 0.000 1.261 564 M CA 0.654 56.170 55.300 0.359 0.000 1.106 564 M CB 0.258 32.958 32.600 0.166 0.000 1.612 564 M HN 0.744 nan 8.290 nan 0.000 0.470 565 D N 3.445 123.974 120.400 0.214 0.000 2.531 565 D HA 0.688 5.327 4.640 -0.002 0.000 0.244 565 D C -1.804 174.328 176.300 -0.281 0.000 1.090 565 D CA -0.394 53.625 54.000 0.032 0.000 0.989 565 D CB 1.999 42.803 40.800 0.007 0.000 1.433 565 D HN 0.822 nan 8.370 nan 0.000 0.492 566 C N -0.008 119.063 119.300 -0.382 0.000 2.783 566 C HA 0.779 5.238 4.460 -0.002 0.000 0.312 566 C C -0.010 174.757 174.990 -0.373 0.000 1.182 566 C CA -1.018 57.706 59.018 -0.491 0.000 1.432 566 C CB 0.777 28.425 27.740 -0.152 0.000 1.933 566 C HN 0.438 nan 8.230 nan 0.000 0.473 567 S N 1.453 117.007 115.700 -0.243 0.000 2.481 567 S HA 0.083 4.552 4.470 -0.002 0.000 0.282 567 S C 1.315 175.954 174.600 0.065 0.000 1.243 567 S CA 0.167 58.447 58.200 0.133 0.000 1.078 567 S CB 0.193 63.661 63.200 0.447 0.000 0.916 567 S HN 0.850 nan 8.310 nan 0.000 0.495 568 E N 3.056 123.277 120.200 0.035 0.000 2.209 568 E HA -0.120 4.229 4.350 -0.002 0.000 0.196 568 E C 1.428 178.028 176.600 0.000 0.000 0.993 568 E CA 1.079 57.474 56.400 -0.008 0.000 0.819 568 E CB -0.228 29.465 29.700 -0.010 0.000 0.745 568 E HN 0.802 nan 8.360 nan 0.000 0.477 569 S N 1.255 116.986 115.700 0.051 0.000 3.009 569 S HA -0.025 4.443 4.470 -0.002 0.000 0.243 569 S C -0.291 174.226 174.600 -0.138 0.000 1.012 569 S CA 0.063 58.269 58.200 0.010 0.000 1.113 569 S CB -0.349 62.924 63.200 0.121 0.000 0.827 569 S HN 0.009 nan 8.310 nan 0.000 0.495 570 D N 1.619 121.956 120.400 -0.104 0.000 2.812 570 D HA -0.145 4.494 4.640 -0.002 0.000 0.237 570 D C 0.005 176.162 176.300 -0.238 0.000 1.162 570 D CA 1.148 55.060 54.000 -0.146 0.000 0.740 570 D CB -1.378 39.328 40.800 -0.158 0.000 1.000 570 D HN 0.616 nan 8.370 nan 0.000 0.416 571 H N -0.684 118.411 119.070 0.041 0.000 2.995 571 H HA 0.485 5.040 4.556 -0.002 0.000 0.305 571 H C 1.158 176.530 175.328 0.072 0.000 1.510 571 H CA -0.654 55.439 56.048 0.076 0.000 1.376 571 H CB 1.027 30.873 29.762 0.140 0.000 1.918 571 H HN -0.031 nan 8.280 nan 0.000 0.709 572 R N 0.215 120.895 120.500 0.299 0.000 2.905 572 R HA 0.192 4.531 4.340 -0.002 0.000 0.273 572 R C 0.032 176.397 176.300 0.108 0.000 1.033 572 R CA 0.113 56.322 56.100 0.183 0.000 1.182 572 R CB 0.175 30.591 30.300 0.193 0.000 1.097 572 R HN 0.325 nan 8.270 nan 0.000 0.504 573 I N 2.081 122.662 120.570 0.018 0.000 2.336 573 I HA 0.302 4.471 4.170 -0.002 0.000 0.292 573 I C -0.538 175.559 176.117 -0.033 0.000 0.991 573 I CA -0.478 60.753 61.300 -0.115 0.000 1.227 573 I CB 0.655 38.595 38.000 -0.099 0.000 1.366 573 I HN 0.412 nan 8.210 nan 0.000 0.466 574 F N 4.467 124.463 119.950 0.076 0.000 2.613 574 F HA 0.668 5.194 4.527 -0.002 0.000 0.314 574 F C -0.620 175.256 175.800 0.126 0.000 1.075 574 F CA -1.536 56.507 58.000 0.071 0.000 0.945 574 F CB 0.708 39.737 39.000 0.049 0.000 1.310 574 F HN 0.074 nan 8.300 nan 0.000 0.467 575 M N 2.365 122.197 119.600 0.387 0.000 2.207 575 M HA 0.311 4.790 4.480 -0.002 0.000 0.311 575 M C -0.346 176.205 176.300 0.418 0.000 1.127 575 M CA 0.418 55.930 55.300 0.354 0.000 1.181 575 M CB 0.618 33.409 32.600 0.318 0.000 1.409 575 M HN 0.980 nan 8.290 nan 0.000 0.461 576 N N -1.578 117.338 118.700 0.361 0.000 3.395 576 N HA 0.122 4.861 4.740 -0.002 0.000 0.293 576 N C -1.511 174.151 175.510 0.253 0.000 1.489 576 N CA -0.404 52.852 53.050 0.342 0.000 0.871 576 N CB 0.849 39.543 38.487 0.344 0.000 1.649 576 N HN 0.631 nan 8.380 nan 0.000 0.501 577 T N 0.756 115.421 114.554 0.185 0.000 2.817 577 T HA 0.229 4.578 4.350 -0.002 0.000 0.295 577 T C 0.284 175.062 174.700 0.130 0.000 0.958 577 T CA -0.005 62.163 62.100 0.114 0.000 1.157 577 T CB -0.979 67.931 68.868 0.070 0.000 0.898 577 T HN 0.435 nan 8.240 nan 0.000 0.536 578 c N 5.248 123.932 118.600 0.140 0.000 2.746 578 c HA 0.195 4.764 4.570 -0.002 0.000 0.403 578 c C 1.099 175.247 174.090 0.096 0.000 1.270 578 c CA -0.142 56.275 56.329 0.147 0.000 1.978 578 c CB -0.900 41.705 42.510 0.159 0.000 2.724 578 c HN 1.030 nan 8.230 nan 0.000 0.678 579 N N 1.072 119.824 118.700 0.085 0.000 3.357 579 N HA 0.138 4.877 4.740 -0.002 0.000 0.206 579 N C -2.724 172.808 175.510 0.037 0.000 1.458 579 N CA -0.649 52.431 53.050 0.051 0.000 0.776 579 N CB 0.920 39.435 38.487 0.046 0.000 1.626 579 N HN 0.306 nan 8.380 nan 0.000 0.644 580 P HA -0.025 nan 4.420 nan 0.000 0.274 580 P C 0.549 177.847 177.300 -0.003 0.000 1.370 580 P CA 0.779 63.885 63.100 0.011 0.000 0.760 580 P CB -0.018 31.681 31.700 -0.001 0.000 1.308 581 S N -4.683 111.015 115.700 -0.003 0.000 2.631 581 S HA 0.140 4.609 4.470 -0.002 0.000 0.246 581 S C 1.004 175.592 174.600 -0.020 0.000 1.068 581 S CA -0.200 57.993 58.200 -0.012 0.000 0.995 581 S CB -0.361 62.834 63.200 -0.007 0.000 0.944 581 S HN 0.041 nan 8.310 nan 0.000 0.529 582 S N 1.212 116.902 115.700 -0.016 0.000 2.600 582 S HA 0.441 4.909 4.470 -0.002 0.000 0.265 582 S C 1.073 175.633 174.600 -0.067 0.000 1.325 582 S CA -0.273 57.908 58.200 -0.031 0.000 1.002 582 S CB 0.543 63.733 63.200 -0.016 0.000 0.921 582 S HN 0.584 nan 8.310 nan 0.000 0.554 583 L N 1.107 122.274 121.223 -0.093 0.000 2.575 583 L HA 0.303 4.642 4.340 -0.002 0.000 0.228 583 L C 1.878 178.607 176.870 -0.235 0.000 1.075 583 L CA 0.404 55.159 54.840 -0.142 0.000 0.867 583 L CB -1.046 40.943 42.059 -0.117 0.000 1.097 583 L HN 0.716 nan 8.230 nan 0.000 0.485 584 T N -3.707 110.719 114.554 -0.213 0.000 3.148 584 T HA 0.071 4.419 4.350 -0.002 0.000 0.253 584 T C 1.444 175.915 174.700 -0.382 0.000 1.134 584 T CA 0.518 62.439 62.100 -0.299 0.000 1.051 584 T CB -0.058 68.701 68.868 -0.183 0.000 0.959 584 T HN 0.510 nan 8.240 nan 0.000 0.525 585 Q N -0.103 119.530 119.800 -0.278 0.000 2.217 585 Q HA 0.259 4.598 4.340 -0.002 0.000 0.217 585 Q C 0.421 176.284 176.000 -0.228 0.000 0.844 585 Q CA -0.197 55.524 55.803 -0.136 0.000 0.957 585 Q CB 0.723 29.496 28.738 0.057 0.000 1.127 585 Q HN 0.531 nan 8.270 nan 0.000 0.503 586 Q N 0.395 119.956 119.800 -0.397 0.000 2.296 586 Q HA 0.181 4.520 4.340 -0.002 0.000 0.257 586 Q C -1.545 174.194 176.000 -0.435 0.000 0.942 586 Q CA -0.201 55.454 55.803 -0.246 0.000 0.939 586 Q CB 0.634 29.275 28.738 -0.162 0.000 1.198 586 Q HN 0.078 nan 8.270 nan 0.000 0.429 587 W N 3.874 125.246 121.300 0.119 0.000 2.719 587 W HA 0.614 5.273 4.660 -0.002 0.000 0.352 587 W C -0.999 175.637 176.519 0.195 0.000 1.085 587 W CA -0.642 56.765 57.345 0.103 0.000 1.187 587 W CB 1.192 30.702 29.460 0.083 0.000 1.417 587 W HN 0.377 nan 8.180 nan 0.000 0.557 588 L N 2.398 123.811 121.223 0.316 0.000 2.439 588 L HA 0.460 4.799 4.340 -0.002 0.000 0.270 588 L C -0.920 175.989 176.870 0.065 0.000 0.972 588 L CA -0.770 54.213 54.840 0.237 0.000 0.836 588 L CB 1.041 43.165 42.059 0.109 0.000 1.255 588 L HN 0.259 nan 8.230 nan 0.000 0.404 589 F N 1.051 120.986 119.950 -0.024 0.000 2.380 589 F HA 0.208 4.734 4.527 -0.002 0.000 0.321 589 F C 1.575 177.247 175.800 -0.214 0.000 1.103 589 F CA 0.024 57.931 58.000 -0.154 0.000 1.067 589 F CB 1.275 40.123 39.000 -0.254 0.000 1.265 589 F HN 0.576 nan 8.300 nan 0.000 0.517 590 E N -0.107 119.985 120.200 -0.180 0.000 2.046 590 E HA -0.100 4.249 4.350 -0.002 0.000 0.190 590 E C 0.017 176.159 176.600 -0.762 0.000 0.982 590 E CA 0.981 57.068 56.400 -0.522 0.000 0.800 590 E CB 0.175 29.426 29.700 -0.749 0.000 0.756 590 E HN 0.453 nan 8.360 nan 0.000 0.449 591 H N -1.389 117.402 119.070 -0.464 0.000 2.812 591 H HA 0.458 5.013 4.556 -0.002 0.000 0.355 591 H C -0.097 174.848 175.328 -0.638 0.000 1.207 591 H CA -0.111 55.493 56.048 -0.740 0.000 1.217 591 H CB 1.714 30.544 29.762 -1.553 0.000 1.874 591 H HN 0.135 nan 8.280 nan 0.000 0.581 592 T N -1.365 112.987 114.554 -0.337 0.000 2.653 592 T HA 0.253 4.601 4.350 -0.002 0.000 0.306 592 T C -0.673 174.122 174.700 0.158 0.000 1.426 592 T CA -1.131 60.937 62.100 -0.052 0.000 1.008 592 T CB 1.768 70.637 68.868 0.001 0.000 1.692 592 T HN 0.620 nan 8.240 nan 0.000 0.483 593 N N -0.236 118.565 118.700 0.168 0.000 2.946 593 N HA 0.149 4.888 4.740 -0.002 0.000 0.213 593 N C 0.385 175.963 175.510 0.113 0.000 1.440 593 N CA -0.082 53.070 53.050 0.171 0.000 0.745 593 N CB 1.176 39.803 38.487 0.233 0.000 1.471 593 N HN 0.508 nan 8.380 nan 0.000 0.569 594 S N -0.007 115.741 115.700 0.079 0.000 2.407 594 S HA -0.147 4.322 4.470 -0.002 0.000 0.235 594 S C 1.631 176.266 174.600 0.059 0.000 1.036 594 S CA 1.993 60.226 58.200 0.055 0.000 1.013 594 S CB -0.047 63.175 63.200 0.036 0.000 0.820 594 S HN 0.619 nan 8.310 nan 0.000 0.476 595 T N 1.276 115.869 114.554 0.066 0.000 2.849 595 T HA -0.049 4.300 4.350 -0.002 0.000 0.270 595 T C 1.680 176.425 174.700 0.074 0.000 1.066 595 T CA 1.174 63.310 62.100 0.060 0.000 1.130 595 T CB -0.194 68.709 68.868 0.058 0.000 0.864 595 T HN 0.296 nan 8.240 nan 0.000 0.481 596 V N 0.302 120.274 119.914 0.096 0.000 3.125 596 V HA 0.220 4.339 4.120 -0.002 0.000 0.249 596 V C 2.073 178.245 176.094 0.130 0.000 1.113 596 V CA 0.487 62.861 62.300 0.124 0.000 1.106 596 V CB -0.231 31.684 31.823 0.153 0.000 0.768 596 V HN 0.400 nan 8.190 nan 0.000 0.468 597 L N 1.103 122.384 121.223 0.097 0.000 2.551 597 L HA -0.034 4.305 4.340 -0.002 0.000 0.228 597 L C 2.283 179.195 176.870 0.070 0.000 1.153 597 L CA 1.105 55.990 54.840 0.075 0.000 0.851 597 L CB -0.218 41.862 42.059 0.035 0.000 0.959 597 L HN 0.569 nan 8.230 nan 0.000 0.451 598 E N -0.638 119.602 120.200 0.067 0.000 2.481 598 E HA -0.085 4.264 4.350 -0.002 0.000 0.198 598 E C 1.583 178.217 176.600 0.057 0.000 1.027 598 E CA -0.127 56.301 56.400 0.046 0.000 0.900 598 E CB 0.349 30.067 29.700 0.030 0.000 0.993 598 E HN 0.230 nan 8.360 nan 0.000 0.482 599 K N 1.110 121.570 120.400 0.100 0.000 1.993 599 K HA -0.068 4.250 4.320 -0.002 0.000 0.222 599 K C 0.045 176.722 176.600 0.128 0.000 1.021 599 K CA 0.939 57.299 56.287 0.122 0.000 1.023 599 K CB -0.254 32.356 32.500 0.183 0.000 0.799 599 K HN 0.105 nan 8.250 nan 0.000 0.444 600 F N 1.793 121.802 119.950 0.099 0.000 2.573 600 F HA 0.222 4.748 4.527 -0.002 0.000 0.349 600 F C 0.260 176.131 175.800 0.119 0.000 1.213 600 F CA -0.216 57.845 58.000 0.103 0.000 1.300 600 F CB -0.125 38.944 39.000 0.114 0.000 1.661 600 F HN 0.413 nan 8.300 nan 0.000 0.616 601 N N 2.027 120.810 118.700 0.139 0.000 2.067 601 N HA 0.047 4.785 4.740 -0.002 0.000 0.227 601 N C -0.234 175.286 175.510 0.018 0.000 1.348 601 N CA -0.259 52.870 53.050 0.131 0.000 0.879 601 N CB 0.527 39.072 38.487 0.096 0.000 1.109 601 N HN 0.467 nan 8.380 nan 0.000 0.501 602 R N 0.626 121.078 120.500 -0.079 0.000 2.807 602 R HA 0.471 4.810 4.340 -0.002 0.000 0.276 602 R C -0.896 175.281 176.300 -0.205 0.000 0.979 602 R CA -0.759 55.276 56.100 -0.108 0.000 0.928 602 R CB 1.156 31.407 30.300 -0.081 0.000 1.191 602 R HN 0.015 nan 8.270 nan 0.000 0.471 603 N N 0.000 118.614 118.700 -0.143 0.000 1.763 603 N HA 0.000 4.739 4.740 -0.002 0.000 0.220 603 N CA 0.000 52.960 53.050 -0.150 0.000 0.885 603 N CB 0.000 38.437 38.487 -0.084 0.000 1.341 603 N HN 0.000 nan 8.380 nan 0.000 0.667